Stage_1/0.005_+e3 OUTCAR.out output for 746: MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:11:12
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT amorphous(poly(oxydiphenylene_pyrome
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.935 0.445 0.881- 122 1.22 111 1.39 2 1.49
2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.49
3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.50
4 0.948 0.600 0.806- 123 1.23 111 1.40 3 1.50
5 0.097 0.661 0.915- 146 1.09 3 1.39 6 1.39
6 0.157 0.630 0.993- 5 1.39 7 1.40 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.49
8 0.084 0.464 0.001- 147 1.09 7 1.39 2 1.39
9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.49
10 0.224 0.692 0.055- 125 1.22 112 1.43 6 1.48
11 0.272 0.673 0.231- 12 1.39 16 1.41 112 1.43
12 0.341 0.749 0.241- 148 1.09 11 1.39 13 1.40
13 0.347 0.802 0.330- 149 1.09 14 1.40 12 1.40
14 0.284 0.777 0.408- 121 1.38 13 1.40 15 1.40
15 0.215 0.700 0.398- 150 1.09 16 1.39 14 1.40
16 0.209 0.648 0.310- 151 1.09 15 1.39 11 1.41
17 0.331 0.911 0.521- 121 1.39 22 1.39 18 1.39
18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.40
19 0.478 0.002 0.566- 153 1.09 18 1.40 20 1.40
20 0.418 0.077 0.605- 19 1.40 21 1.40 113 1.42
21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39
23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49
24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49
25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.48
26 0.420 0.256 0.651- 128 1.23 113 1.41 25 1.48
27 0.455 0.414 0.754- 156 1.09 25 1.39 28 1.39
28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49
29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48
30 0.606 0.290 0.846- 157 1.09 29 1.39 24 1.39
31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48
32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49
33 0.688 0.636 0.932- 34 1.40 38 1.41 114 1.43
34 0.762 0.631 0.004- 158 1.09 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.40
36 0.833 0.782 0.939- 35 1.40 126 1.40 37 1.40
37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.40
38 0.684 0.716 0.866- 161 1.09 37 1.39 33 1.41
39 0.934 0.889 0.032- 126 1.39 40 1.40 44 1.40
40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.41
41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.41
42 0.981 0.950 0.222- 41 1.40 43 1.40 115 1.43
43 0.881 0.948 0.191- 164 1.09 44 1.39 42 1.40
44 0.858 0.917 0.096- 165 1.09 43 1.39 39 1.40
45 0.932 0.914 0.393- 132 1.22 115 1.41 46 1.47
46 0.936 0.967 0.488- 52 1.39 47 1.40 45 1.47
47 0.014 0.036 0.483- 49 1.40 46 1.40 48 1.51
48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.51
49 0.045 0.087 0.567- 166 1.09 47 1.40 50 1.40
50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.53
51 0.902 0.015 0.651- 50 1.39 52 1.39 53 1.48
52 0.875 0.957 0.570- 167 1.09 46 1.39 51 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.40 51 1.48
54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.53 84 1.58
55 0.885 0.109 0.907- 56 1.41 60 1.41 116 1.43
56 0.785 0.110 0.937- 168 1.09 57 1.40 55 1.41
57 0.758 0.143 0.031- 169 1.09 58 1.40 56 1.40
58 0.830 0.178 0.097- 131 1.39 59 1.40 57 1.40
59 0.930 0.175 0.069- 170 1.09 58 1.40 60 1.40
60 0.958 0.141 0.976- 171 1.09 59 1.40 55 1.41
61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.41
62 0.656 0.299 0.168- 172 1.09 63 1.40 61 1.40
63 0.577 0.350 0.212- 173 1.09 62 1.40 64 1.40
64 0.567 0.353 0.315- 63 1.40 65 1.40 117 1.44
65 0.638 0.304 0.374- 174 1.10 66 1.39 64 1.40
66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.41
67 0.402 0.399 0.401- 137 1.21 117 1.43 68 1.51
68 0.381 0.484 0.472- 74 1.40 69 1.40 67 1.51
69 0.464 0.547 0.471- 71 1.40 68 1.40 70 1.48
70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48
71 0.475 0.627 0.535- 176 1.09 72 1.39 69 1.40
72 0.395 0.643 0.599- 71 1.39 73 1.40 76 1.49
73 0.309 0.585 0.596- 72 1.40 74 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 68 1.40 73 1.40
75 0.235 0.631 0.664- 139 1.23 118 1.42 73 1.49
76 0.381 0.724 0.672- 140 1.22 118 1.43 72 1.49
77 0.227 0.801 0.744- 78 1.40 82 1.41 118 1.43
78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40
79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40
80 0.129 0.979 0.790- 136 1.40 79 1.40 81 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.40 80 1.40
82 0.276 0.876 0.797- 181 1.09 81 1.40 77 1.41
83 0.111 0.271 0.747- 135 1.24 88 1.46 84 1.52
84 0.007 0.228 0.758- 182 1.11 85 1.50 83 1.52 54 1.58
85 0.933 0.267 0.684- 183 1.09 86 1.36 84 1.50
86 0.963 0.320 0.604- 85 1.36 119 1.42 87 1.45
87 0.067 0.336 0.584- 184 1.09 88 1.36 86 1.45
88 0.138 0.311 0.650- 185 1.09 87 1.36 83 1.46
89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.47
90 0.807 0.519 0.521- 96 1.39 91 1.41 89 1.47
91 0.855 0.498 0.431- 93 1.40 90 1.41 92 1.48
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.48
93 0.846 0.560 0.348- 186 1.09 94 1.39 91 1.40
94 0.789 0.645 0.364- 93 1.39 95 1.40 98 1.49
95 0.751 0.669 0.457- 96 1.39 94 1.40 97 1.48
96 0.756 0.607 0.539- 187 1.09 90 1.39 95 1.39
97 0.693 0.762 0.448- 144 1.23 120 1.41 95 1.48
98 0.750 0.718 0.291- 145 1.22 120 1.42 94 1.49
99 0.640 0.868 0.308- 104 1.40 100 1.40 120 1.42
100 0.581 0.860 0.223- 188 1.09 101 1.40 99 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.40
102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.40
103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.38 99 1.40
105 0.414 0.128 0.144- 141 1.39 106 1.40 110 1.40
106 0.326 0.182 0.152- 192 1.10 107 1.40 105 1.40
107 0.279 0.213 0.066- 193 1.09 106 1.40 108 1.40
108 0.318 0.189 0.972- 197 1.09 109 1.39 107 1.40
109 0.406 0.135 0.966- 194 1.09 108 1.39 110 1.40
110 0.455 0.105 0.052- 195 1.09 109 1.40 105 1.40
111 0.895 0.511 0.813- 196 1.03 1 1.39 4 1.40
112 0.252 0.630 0.136- 9 1.42 10 1.43 11 1.43
113 0.459 0.160 0.656- 26 1.41 20 1.42 23 1.42
114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43
115 0.994 0.966 0.326- 45 1.41 48 1.42 42 1.43
116 0.912 0.078 0.809- 53 1.40 55 1.43 54 1.49
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.44
118 0.280 0.718 0.704- 75 1.42 76 1.43 77 1.43
119 0.894 0.374 0.545- 89 1.41 86 1.42 92 1.44
120 0.691 0.785 0.346- 97 1.41 99 1.42 98 1.42
121 0.281 0.824 0.499- 14 1.38 17 1.39
122 0.904 0.362 0.899- 1 1.22
123 0.930 0.667 0.748- 4 1.23
124 0.230 0.463 0.181- 9 1.22
125 0.247 0.779 0.045- 10 1.22
126 0.910 0.852 0.938- 39 1.39 36 1.40
127 0.576 0.078 0.756- 23 1.22
128 0.356 0.284 0.592- 26 1.23
129 0.725 0.426 0.986- 31 1.22
130 0.481 0.625 0.846- 32 1.22
131 0.812 0.206 0.194- 61 1.38 58 1.39
132 0.887 0.838 0.375- 45 1.22
133 0.112 0.094 0.340- 48 1.22
134 0.768 0.988 0.765- 53 1.23
135 0.167 0.276 0.819- 83 1.24
136 0.092 0.075 0.805- 80 1.40 54 1.43
137 0.350 0.329 0.380- 67 1.21
138 0.607 0.553 0.362- 70 1.22
139 0.151 0.601 0.679- 75 1.23
140 0.441 0.787 0.697- 76 1.22
141 0.460 0.107 0.234- 102 1.37 105 1.39
142 0.781 0.421 0.669- 89 1.23
143 0.969 0.364 0.387- 92 1.22
144 0.652 0.808 0.515- 97 1.23
145 0.760 0.719 0.202- 98 1.22
146 0.100 0.736 0.885- 5 1.09
147 0.077 0.391 0.035- 8 1.09
148 0.388 0.769 0.179- 12 1.09
149 0.400 0.863 0.337- 13 1.09
150 0.165 0.684 0.460- 15 1.09
151 0.154 0.589 0.301- 16 1.09
152 0.482 0.859 0.497- 18 1.09
153 0.558 0.007 0.572- 19 1.09
154 0.268 0.128 0.631- 21 1.09
155 0.192 0.976 0.556- 22 1.09
156 0.399 0.460 0.719- 27 1.09
157 0.664 0.245 0.880- 30 1.09
158 0.764 0.571 0.058- 34 1.09
159 0.893 0.700 0.063- 35 1.09
160 0.753 0.853 0.820- 37 1.09
161 0.624 0.723 0.812- 38 1.09
162 0.093 0.879 0.008- 40 1.09
163 0.134 0.931 0.180- 41 1.09
164 0.822 0.970 0.241- 43 1.09
165 0.781 0.911 0.073- 44 1.09
166 0.110 0.136 0.565- 49 1.09
167 0.811 0.907 0.572- 52 1.09
168 0.728 0.083 0.886- 56 1.09
169 0.680 0.140 0.053- 57 1.09
170 0.986 0.199 0.122- 59 1.09
171 0.036 0.138 0.957- 60 1.09
172 0.666 0.302 0.088- 62 1.09
173 0.524 0.389 0.165- 63 1.09
174 0.631 0.307 0.455- 65 1.10
175 0.772 0.215 0.377- 66 1.09
176 0.539 0.676 0.536- 71 1.09
177 0.234 0.457 0.532- 74 1.09
178 0.083 0.753 0.689- 78 1.09
179 0.997 0.901 0.738- 79 1.08
180 0.267 0.024 0.857- 81 1.09
181 0.353 0.867 0.819- 82 1.09
182 0.982 0.250 0.833- 84 1.11
183 0.854 0.254 0.699- 85 1.09
184 0.088 0.372 0.514- 87 1.09
185 0.216 0.327 0.637- 88 1.09
186 0.878 0.541 0.276- 93 1.09
187 0.723 0.625 0.610- 96 1.09
188 0.579 0.790 0.182- 100 1.09
189 0.473 0.931 0.128- 101 1.09
190 0.583 0.106 0.372- 103 1.09
191 0.690 0.965 0.425- 104 1.09
192 0.297 0.201 0.226- 106 1.10
193 0.210 0.256 0.071- 107 1.09
194 0.437 0.114 0.895- 109 1.09
195 0.525 0.064 0.046- 110 1.09
196 0.837 0.492 0.768- 111 1.03
197 0.279 0.214 0.906- 108 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 13.4707392100
C/A-ratio = 1.0050000003
Lattice vectors:
A1 = ( 13.4707392100, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.4707392100, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.5380929100)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2456.6334
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
position of ions in fractional coordinates (direct lattice)
0.935426460 0.444795140 0.880960490
0.022036870 0.496575890 0.925340940
0.028542860 0.591183580 0.882433970
0.948328450 0.599819850 0.805937660
0.097069380 0.661163530 0.914935660
0.157325370 0.630232680 0.992739680
0.151845360 0.534906930 0.034217540
0.084451040 0.464255390 0.000978570
0.215108740 0.532448060 0.124475840
0.223812880 0.691737430 0.055218590
0.271685970 0.673033510 0.230871560
0.340969930 0.749103620 0.241371820
0.347233470 0.801948250 0.330284710
0.283817050 0.777092650 0.408136830
0.214897440 0.699871260 0.398212490
0.208834750 0.647897320 0.309917220
0.331490950 0.910864640 0.520869890
0.434536350 0.918442680 0.523156840
0.477730300 0.002320700 0.565666040
0.417599170 0.077117060 0.604737870
0.314204110 0.070052990 0.599137800
0.271551920 0.986757350 0.556918650
0.533121080 0.153082990 0.730598330
0.541851940 0.254727540 0.773099330
0.470511740 0.315118370 0.727933620
0.419636200 0.256014000 0.650693990
0.455252220 0.413861080 0.754217210
0.520143370 0.449693480 0.825895670
0.592962030 0.389860920 0.869206250
0.605661530 0.290092370 0.846109620
0.656305150 0.453229350 0.932602040
0.534420060 0.553069180 0.861918790
0.687520410 0.635695720 0.932002740
0.762112120 0.631264910 0.004184600
0.835648790 0.703459810 0.006317950
0.833323840 0.781765930 0.938857450
0.756356930 0.789559010 0.870066680
0.683557630 0.716431050 0.866186570
0.933937150 0.888808300 0.031519630
0.033375140 0.898642470 0.059351840
0.057020940 0.928143340 0.156172610
0.980513640 0.950305520 0.222417110
0.881464760 0.948422180 0.190530810
0.857782740 0.916651540 0.096085380
0.932201430 0.914439720 0.392747500
0.936152090 0.967462640 0.487786810
0.014336000 0.035820470 0.482939480
0.050096570 0.039765550 0.377137250
0.045452160 0.087109250 0.567119580
0.988501910 0.071776040 0.652470790
0.902156980 0.015011310 0.650673530
0.875011130 0.956927880 0.569834230
0.850639500 0.022802360 0.746822100
0.003510000 0.110848800 0.757432520
0.885209120 0.109437590 0.906994820
0.785034370 0.110389420 0.936549010
0.757991490 0.143339370 0.030832660
0.830145720 0.177816650 0.096703120
0.929972490 0.175442980 0.068831550
0.957610730 0.140618670 0.975568750
0.726628660 0.251280160 0.227429310
0.656273040 0.299112900 0.167857490
0.577054570 0.349685460 0.211799250
0.567448910 0.352800280 0.314738240
0.637535150 0.303747830 0.374061260
0.716296740 0.252893790 0.331048310
0.401591180 0.399244680 0.401313690
0.381199510 0.483938740 0.471708690
0.463583390 0.547298180 0.470987030
0.533557470 0.511040730 0.394574650
0.474534670 0.627435680 0.535406640
0.395167570 0.642854790 0.599234970
0.309495970 0.584580320 0.596334200
0.300118950 0.502699170 0.533400870
0.235112990 0.630962330 0.663842460
0.380515290 0.724459790 0.671656510
0.227372240 0.800995040 0.743619090
0.126127000 0.812432800 0.723466420
0.076437970 0.899223730 0.749562870
0.128666130 0.979394810 0.789663980
0.227396570 0.964801400 0.818404180
0.276219410 0.875951970 0.797374260
0.110743330 0.270685840 0.746540900
0.006848910 0.227747360 0.757740310
0.932943180 0.266816050 0.684360540
0.962543830 0.319792250 0.604314120
0.067145250 0.336461030 0.583786000
0.138067220 0.310945680 0.650132350
0.822348440 0.435887880 0.588615100
0.806982130 0.519445200 0.520653700
0.854909440 0.498235380 0.430677610
0.913401180 0.405890930 0.444636400
0.845707560 0.559531320 0.347925080
0.789406910 0.644653360 0.363890510
0.750590570 0.669320160 0.456816900
0.756338740 0.607261510 0.538592610
0.692991430 0.761977060 0.447551200
0.749844410 0.717647930 0.291225950
0.639647880 0.868236890 0.307784470
0.580671790 0.859886300 0.222766680
0.521643110 0.939345970 0.192277480
0.521867490 0.027413900 0.247821150
0.584202880 0.036775300 0.330375030
0.643165780 0.958099600 0.360015030
0.414425320 0.128402490 0.144293630
0.326175740 0.182404700 0.152097330
0.278570280 0.212933160 0.065570710
0.317623900 0.189304730 0.972349680
0.405563970 0.134969420 0.966376350
0.455426110 0.105013980 0.051990130
0.895383400 0.511091910 0.812960570
0.252251870 0.630319570 0.136282530
0.459248280 0.159535150 0.655722400
0.623753030 0.552495530 0.917665810
0.993923450 0.966204920 0.326245590
0.911808160 0.078195710 0.809400920
0.498858600 0.418067770 0.363492960
0.279716910 0.717623140 0.703840910
0.894298140 0.373909040 0.544583290
0.691179660 0.785234870 0.346394050
0.280895110 0.823681900 0.498724040
0.903856320 0.361523930 0.899213650
0.930229890 0.667135860 0.747768070
0.230064100 0.463255750 0.181150670
0.246684830 0.778826880 0.044915340
0.909766460 0.851875570 0.938355940
0.576435440 0.077755880 0.755840240
0.356082620 0.283958350 0.592120360
0.724528030 0.426394910 0.985842800
0.481414460 0.625021150 0.846397230
0.811824810 0.205604990 0.194177230
0.886928000 0.837737030 0.374858130
0.111566840 0.094479960 0.339787860
0.768334860 0.988341980 0.765453690
0.167303870 0.276142410 0.818582190
0.091566990 0.075127890 0.804754270
0.349691070 0.328786900 0.379966300
0.607390240 0.552513920 0.361787880
0.150540700 0.601268700 0.679498110
0.440902760 0.786730420 0.696960290
0.460335110 0.106959590 0.233621940
0.781218920 0.420577610 0.668682600
0.969249210 0.364177920 0.387004470
0.651719120 0.807844540 0.514726350
0.760326950 0.719033330 0.201564200
0.100198120 0.735980160 0.884711290
0.077361050 0.391016900 0.034632100
0.388166380 0.769238430 0.179012880
0.399735750 0.862967100 0.337351400
0.164562970 0.683717240 0.459501430
0.153899070 0.589151130 0.301317750
0.482300720 0.858624000 0.497452090
0.558189460 0.006542720 0.572069430
0.267888700 0.128127370 0.630739600
0.191575650 0.976131640 0.556387250
0.398608730 0.459749790 0.719272960
0.663502030 0.244950290 0.880256660
0.763802180 0.571151240 0.057726400
0.893239600 0.700128360 0.062958620
0.753049690 0.852623370 0.819690590
0.623907990 0.723104980 0.811996790
0.092547830 0.879436420 0.007624790
0.134382850 0.930625780 0.179849120
0.822258040 0.970069250 0.241233740
0.780609860 0.911442280 0.072558010
0.109553160 0.136289380 0.564820430
0.810952380 0.907335760 0.572150930
0.728127050 0.082784630 0.886285790
0.680237480 0.140436120 0.052855400
0.986289760 0.199109020 0.121996670
0.036113280 0.137858710 0.956585530
0.665992690 0.301958100 0.087833480
0.523818380 0.389416170 0.165449260
0.630889070 0.307303990 0.454807200
0.771884250 0.215431780 0.376513710
0.539407070 0.675759580 0.536016010
0.233698930 0.456811990 0.532070360
0.083457010 0.752968770 0.689494000
0.997065350 0.900882520 0.737673220
0.266624260 0.024349220 0.856680240
0.353409830 0.867175770 0.819042520
0.982073180 0.249930000 0.832661710
0.854476090 0.254399060 0.699423210
0.087517010 0.371953690 0.513942920
0.216214720 0.326991120 0.636903460
0.878043410 0.541056160 0.276070660
0.722834710 0.625468730 0.609963470
0.579165000 0.790215960 0.181687480
0.472976030 0.930832920 0.128280920
0.583092930 0.106244420 0.371513230
0.689997870 0.965137500 0.425440940
0.297294360 0.200712320 0.225500240
0.210241730 0.256036790 0.071272400
0.436647100 0.114410140 0.894527590
0.524948360 0.064130360 0.046266290
0.837135350 0.492384710 0.767742270
0.279173730 0.213553560 0.905582140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.073865648 0.000000000 0.000000000 1.000000000
Length of vectors
0.074234976 0.074234976 0.073865648
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 197
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 2669 max aug-charges IRDMAX= 2011
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 110 10 25 52
NGX,Y,Z is equivalent to a cutoff of 8.64, 8.64, 8.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.19 a.u.
SYSTEM = MT amorphous(poly(oxydiphenylene_pyrome
POSCAR = MT amorphous(poly(oxydiphenylene_pyrome
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 21.97 21.97 22.08*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.415E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 692.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.47 84.15
Fermi-wavevector in a.u.,A,eV,Ry = 1.073157 2.027973 15.669377 1.151667
Thomas-Fermi vector in A = 2.208949
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 102
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.93542646 0.44479514 0.88096049
0.02203687 0.49657589 0.92534094
0.02854286 0.59118358 0.88243397
0.94832845 0.59981985 0.80593766
0.09706938 0.66116353 0.91493566
0.15732537 0.63023268 0.99273968
0.15184536 0.53490693 0.03421754
0.08445104 0.46425539 0.00097857
0.21510874 0.53244806 0.12447584
0.22381288 0.69173743 0.05521859
0.27168597 0.67303351 0.23087156
0.34096993 0.74910362 0.24137182
0.34723347 0.80194825 0.33028471
0.28381705 0.77709265 0.40813683
0.21489744 0.69987126 0.39821249
0.20883475 0.64789732 0.30991722
0.33149095 0.91086464 0.52086989
0.43453635 0.91844268 0.52315684
0.47773030 0.00232070 0.56566604
0.41759917 0.07711706 0.60473787
0.31420411 0.07005299 0.59913780
0.27155192 0.98675735 0.55691865
0.53312108 0.15308299 0.73059833
0.54185194 0.25472754 0.77309933
0.47051174 0.31511837 0.72793362
0.41963620 0.25601400 0.65069399
0.45525222 0.41386108 0.75421721
0.52014337 0.44969348 0.82589567
0.59296203 0.38986092 0.86920625
0.60566153 0.29009237 0.84610962
0.65630515 0.45322935 0.93260204
0.53442006 0.55306918 0.86191879
0.68752041 0.63569572 0.93200274
0.76211212 0.63126491 0.00418460
0.83564879 0.70345981 0.00631795
0.83332384 0.78176593 0.93885745
0.75635693 0.78955901 0.87006668
0.68355763 0.71643105 0.86618657
0.93393715 0.88880830 0.03151963
0.03337514 0.89864247 0.05935184
0.05702094 0.92814334 0.15617261
0.98051364 0.95030552 0.22241711
0.88146476 0.94842218 0.19053081
0.85778274 0.91665154 0.09608538
0.93220143 0.91443972 0.39274750
0.93615209 0.96746264 0.48778681
0.01433600 0.03582047 0.48293948
0.05009657 0.03976555 0.37713725
0.04545216 0.08710925 0.56711958
0.98850191 0.07177604 0.65247079
0.90215698 0.01501131 0.65067353
0.87501113 0.95692788 0.56983423
0.85063950 0.02280236 0.74682210
0.00351000 0.11084880 0.75743252
0.88520912 0.10943759 0.90699482
0.78503437 0.11038942 0.93654901
0.75799149 0.14333937 0.03083266
0.83014572 0.17781665 0.09670312
0.92997249 0.17544298 0.06883155
0.95761073 0.14061867 0.97556875
0.72662866 0.25128016 0.22742931
0.65627304 0.29911290 0.16785749
0.57705457 0.34968546 0.21179925
0.56744891 0.35280028 0.31473824
0.63753515 0.30374783 0.37406126
0.71629674 0.25289379 0.33104831
0.40159118 0.39924468 0.40131369
0.38119951 0.48393874 0.47170869
0.46358339 0.54729818 0.47098703
0.53355747 0.51104073 0.39457465
0.47453467 0.62743568 0.53540664
0.39516757 0.64285479 0.59923497
0.30949597 0.58458032 0.59633420
0.30011895 0.50269917 0.53340087
0.23511299 0.63096233 0.66384246
0.38051529 0.72445979 0.67165651
0.22737224 0.80099504 0.74361909
0.12612700 0.81243280 0.72346642
0.07643797 0.89922373 0.74956287
0.12866613 0.97939481 0.78966398
0.22739657 0.96480140 0.81840418
0.27621941 0.87595197 0.79737426
0.11074333 0.27068584 0.74654090
0.00684891 0.22774736 0.75774031
0.93294318 0.26681605 0.68436054
0.96254383 0.31979225 0.60431412
0.06714525 0.33646103 0.58378600
0.13806722 0.31094568 0.65013235
0.82234844 0.43588788 0.58861510
0.80698213 0.51944520 0.52065370
0.85490944 0.49823538 0.43067761
0.91340118 0.40589093 0.44463640
0.84570756 0.55953132 0.34792508
0.78940691 0.64465336 0.36389051
0.75059057 0.66932016 0.45681690
0.75633874 0.60726151 0.53859261
0.69299143 0.76197706 0.44755120
0.74984441 0.71764793 0.29122595
0.63964788 0.86823689 0.30778447
0.58067179 0.85988630 0.22276668
0.52164311 0.93934597 0.19227748
0.52186749 0.02741390 0.24782115
0.58420288 0.03677530 0.33037503
0.64316578 0.95809960 0.36001503
0.41442532 0.12840249 0.14429363
0.32617574 0.18240470 0.15209733
0.27857028 0.21293316 0.06557071
0.31762390 0.18930473 0.97234968
0.40556397 0.13496942 0.96637635
0.45542611 0.10501398 0.05199013
0.89538340 0.51109191 0.81296057
0.25225187 0.63031957 0.13628253
0.45924828 0.15953515 0.65572240
0.62375303 0.55249553 0.91766581
0.99392345 0.96620492 0.32624559
0.91180816 0.07819571 0.80940092
0.49885860 0.41806777 0.36349296
0.27971691 0.71762314 0.70384091
0.89429814 0.37390904 0.54458329
0.69117966 0.78523487 0.34639405
0.28089511 0.82368190 0.49872404
0.90385632 0.36152393 0.89921365
0.93022989 0.66713586 0.74776807
0.23006410 0.46325575 0.18115067
0.24668483 0.77882688 0.04491534
0.90976646 0.85187557 0.93835594
0.57643544 0.07775588 0.75584024
0.35608262 0.28395835 0.59212036
0.72452803 0.42639491 0.98584280
0.48141446 0.62502115 0.84639723
0.81182481 0.20560499 0.19417723
0.88692800 0.83773703 0.37485813
0.11156684 0.09447996 0.33978786
0.76833486 0.98834198 0.76545369
0.16730387 0.27614241 0.81858219
0.09156699 0.07512789 0.80475427
0.34969107 0.32878690 0.37996630
0.60739024 0.55251392 0.36178788
0.15054070 0.60126870 0.67949811
0.44090276 0.78673042 0.69696029
0.46033511 0.10695959 0.23362194
0.78121892 0.42057761 0.66868260
0.96924921 0.36417792 0.38700447
0.65171912 0.80784454 0.51472635
0.76032695 0.71903333 0.20156420
0.10019812 0.73598016 0.88471129
0.07736105 0.39101690 0.03463210
0.38816638 0.76923843 0.17901288
0.39973575 0.86296710 0.33735140
0.16456297 0.68371724 0.45950143
0.15389907 0.58915113 0.30131775
0.48230072 0.85862400 0.49745209
0.55818946 0.00654272 0.57206943
0.26788870 0.12812737 0.63073960
0.19157565 0.97613164 0.55638725
0.39860873 0.45974979 0.71927296
0.66350203 0.24495029 0.88025666
0.76380218 0.57115124 0.05772640
0.89323960 0.70012836 0.06295862
0.75304969 0.85262337 0.81969059
0.62390799 0.72310498 0.81199679
0.09254783 0.87943642 0.00762479
0.13438285 0.93062578 0.17984912
0.82225804 0.97006925 0.24123374
0.78060986 0.91144228 0.07255801
0.10955316 0.13628938 0.56482043
0.81095238 0.90733576 0.57215093
0.72812705 0.08278463 0.88628579
0.68023748 0.14043612 0.05285540
0.98628976 0.19910902 0.12199667
0.03611328 0.13785871 0.95658553
0.66599269 0.30195810 0.08783348
0.52381838 0.38941617 0.16544926
0.63088907 0.30730399 0.45480720
0.77188425 0.21543178 0.37651371
0.53940707 0.67575958 0.53601601
0.23369893 0.45681199 0.53207036
0.08345701 0.75296877 0.68949400
0.99706535 0.90088252 0.73767322
0.26662426 0.02434922 0.85668024
0.35340983 0.86717577 0.81904252
0.98207318 0.24993000 0.83266171
0.85447609 0.25439906 0.69942321
0.08751701 0.37195369 0.51394292
0.21621472 0.32699112 0.63690346
0.87804341 0.54105616 0.27607066
0.72283471 0.62546873 0.60996347
0.57916500 0.79021596 0.18168748
0.47297603 0.93083292 0.12828092
0.58309293 0.10624442 0.37151323
0.68999787 0.96513750 0.42544094
0.29729436 0.20071232 0.22550024
0.21024173 0.25603679 0.07127240
0.43664710 0.11441014 0.89452759
0.52494836 0.06413036 0.04626629
0.83713535 0.49238471 0.76774227
0.27917373 0.21355356 0.90558214
position of ions in cartesian coordinates (Angst):
12.60088589 5.99171933 11.92652496
0.29685293 6.68924431 12.52735162
0.38449342 7.96367983 11.94647307
12.77468524 8.08001677 10.91085892
1.30759630 8.90636149 12.38648397
2.11928903 8.48970007 13.43980202
2.04546924 7.20559176 0.46324024
1.13761794 6.25386329 0.01324797
2.89767374 7.17246896 1.68516549
3.01492494 9.31821452 0.74755440
3.65981085 9.06625889 3.12556063
4.59311701 10.09097951 3.26771413
4.67749152 10.80283574 4.47142509
3.82322546 10.46801243 5.52539432
2.89482737 9.42778322 5.39103769
2.81315846 8.72765583 4.19568812
4.46542814 12.27002002 7.05158496
5.85352585 12.37210182 7.08254591
6.43538028 0.03126154 7.65803941
5.62536951 1.03882380 8.18699747
4.23256162 0.94366556 8.11118320
3.65800510 13.29235093 7.53961643
7.18153504 2.06214104 9.89090807
7.29914617 3.43136826 10.46629056
6.33814094 4.24487738 9.85483298
5.65280981 3.44869783 8.80915569
6.13258393 5.57501468 10.21066266
7.00671569 6.05770359 11.18105231
7.98763687 5.25171478 11.76739497
8.15870852 3.90775866 11.45471065
8.84091552 6.10533438 12.62565307
7.19903326 7.45025069 11.66873666
9.26140814 8.56329126 12.61753969
10.26621362 8.50360498 0.05665150
11.25680692 9.47612365 0.08553299
11.22548813 10.53096497 12.71033939
10.18868695 10.63594351 11.77904355
9.20802657 9.65085584 11.72651426
12.58082379 11.97290482 0.42671568
0.44958781 12.10537836 0.80351072
0.76811421 12.50277688 2.11427930
13.20824354 12.80131783 3.01110350
11.87398190 12.77594785 2.57942381
11.55496759 12.34797384 1.30081280
12.55744235 12.31817899 5.31705215
12.61066067 13.03243692 6.60370315
0.19311652 0.48252821 6.53807955
0.67483783 0.53567135 5.10571913
0.61227419 1.17342599 7.67771757
13.31585144 0.96687632 8.83321018
12.15272140 0.20221344 8.80887870
11.78704674 12.89052591 7.71446875
11.45874287 0.30716464 10.11054698
0.04728229 1.49321528 10.25419183
11.92442120 1.47420523 12.27898014
10.57499327 1.48702709 12.67908751
10.21070569 1.93088727 0.41741542
11.18267650 2.39532172 1.30917582
12.52741689 2.36334663 0.93184792
12.89972441 1.89423743 13.20734038
9.78822518 3.38492950 3.07895913
8.84048297 4.02927187 2.27247030
7.77335162 4.71052164 2.86735792
7.64395628 4.75248057 4.26095554
8.58806974 4.09170780 5.06407609
9.64904658 3.40666629 4.48176278
5.40973005 5.37812097 5.43302202
5.13503919 6.51901256 6.38603607
6.24481095 7.37251105 6.37626617
7.18741353 6.88409640 5.34178827
6.39233279 8.45202242 7.24838484
5.32319928 8.65972923 8.11249870
4.16913950 7.87472904 8.07322781
4.04282411 6.77172942 7.22123054
3.16714577 8.49952900 8.98716090
5.12582224 9.75900890 9.09294824
3.06287215 10.78999529 10.06718433
1.69902392 10.94407037 9.79435561
1.02967596 12.11320836 10.14765178
1.73322788 13.19317207 10.69054433
3.06319989 12.99658805 11.07963183
3.72087964 11.79972055 10.79492682
1.49179452 3.64633836 10.10674007
0.09225988 3.06792529 10.25835872
12.56743428 3.59420943 9.26493657
12.96617691 4.30783800 8.18126070
0.90449615 4.53237879 7.90334911
1.85986751 4.18866816 8.80155216
11.07764137 5.87173196 7.96872591
10.87064582 6.99731082 7.04865816
11.51626211 6.71159887 5.83055350
12.30418909 5.46765087 6.01952889
11.39230599 7.53730049 4.71024206
10.63389462 8.68395729 4.92638353
10.11100982 9.01623732 6.18442964
10.18844192 8.18026143 7.29151679
9.33510683 10.26439426 6.05898973
10.10095850 9.66724811 3.94264397
8.61652978 11.69579272 4.16681475
7.82207825 11.58330410 3.01583601
7.02691830 12.65368459 2.60307039
7.02994086 0.36928550 3.35502575
7.86964464 0.49539048 4.47264785
8.66391849 12.90630985 4.87391693
5.58261541 1.72967646 1.95346057
4.39382833 2.45712614 2.05910778
3.75254759 2.86836707 0.88770236
4.27862872 2.55007465 13.16376031
5.46324647 1.81813786 13.08289281
6.13492636 1.41461594 0.70384721
12.06147627 6.88478583 11.00593573
3.39801916 8.49087055 1.84500555
6.18641381 2.14905640 8.87723077
8.40241440 7.44252320 12.42344500
13.38888359 13.01549450 4.41674311
12.28272993 1.05335402 10.95774486
6.71999410 5.63168190 4.92100146
3.76799355 9.66691417 9.52866363
12.04685702 5.03683117 7.37261918
9.31070095 10.57769415 4.68951483
3.78386477 11.09560407 6.75177239
12.17561277 4.86999458 12.17363794
12.53088425 8.98681319 10.12335361
3.09913349 6.24039740 2.45243460
3.32302701 10.49137379 0.60806805
12.25522672 11.47539364 12.70354990
7.76501148 1.04742918 10.23263539
4.79669611 3.82512888 8.01618045
9.75992814 5.74385463 13.34643142
6.48500864 8.41949691 11.45860434
10.93588030 2.76965120 2.62878938
11.94757579 11.28493706 5.07486419
1.50288781 1.27271490 4.60007962
10.35003853 13.31369706 10.36278317
2.25370680 3.71984239 11.08204174
1.23347504 1.01202821 10.89483808
4.71059721 4.42900259 5.14401907
8.18199552 7.44277093 4.89791793
2.02789451 8.09953385 9.19910855
5.93928610 10.59784032 9.43551316
6.20105422 1.44082474 3.16279553
10.52359634 5.66549130 9.05268717
13.05650334 4.90574579 5.23930247
8.77913830 10.88226312 6.96841315
10.24216606 9.68591047 2.72879487
1.34974274 9.91419680 11.97730364
1.04211053 5.26728669 0.46885259
5.22888808 10.36221028 2.42349300
5.38473604 11.62480475 4.56709460
2.21678485 9.21017663 6.22077305
2.07313424 7.93630123 4.07926769
6.49694722 11.56629998 6.73455261
7.51922465 0.08813527 7.74472909
3.60865882 1.72597039 8.53901131
2.58066562 13.14921476 7.53242228
5.36955425 6.19316952 9.73758416
8.93786281 3.29966148 11.91699645
10.28897997 7.69382940 0.78150537
12.03259770 9.43124655 0.85233965
10.14413599 11.48546706 11.09704736
8.40450182 9.74075861 10.99288799
1.24668768 11.84665867 0.10322512
1.81023633 12.53621718 2.43481410
11.07642362 13.06754988 3.26584479
10.51539185 12.27780126 0.98229708
1.47576205 1.83591870 7.64659146
10.92412802 12.22248340 7.74583245
9.80840960 1.11517016 11.99861937
9.16330169 1.89177835 0.71556132
13.28605214 2.68214568 1.65160225
0.48647258 1.85705873 12.95034378
8.97141384 4.06759882 1.18909781
7.05622079 5.24572367 2.23986745
8.49854213 4.13961191 6.15722213
10.39785143 2.90202533 5.09727759
7.26621197 9.10298107 7.25663454
3.14809734 6.15359519 7.20321797
1.12422762 10.14304593 9.33443383
13.43120731 12.13555349 9.98668859
3.59162587 0.32800199 11.59781668
4.76069165 11.68149865 11.08827373
13.22925169 3.36674185 11.27265159
11.51042457 3.42694339 9.46885640
1.17891882 5.01049116 6.95780700
2.91257211 4.40481210 8.62245822
11.82789379 7.28842643 3.73747024
9.73711787 8.42552615 8.25774213
7.80178067 10.64479312 2.45970198
6.37133675 12.53900751 1.73667901
7.85469280 1.43119087 5.02958063
9.29478136 13.00111556 5.75965897
4.00477479 2.70374332 3.05284320
2.83211152 3.44900483 0.96489237
5.88195921 1.54118916 12.11019762
7.07144246 0.86388336 0.62635733
11.27683198 6.63278602 10.39376618
3.76067651 2.87672431 12.25985515
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44509
maximum and minimum number of plane-waves per node : 44509 44509
maximum number of plane-waves: 44509
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 22
IXMIN= -21 IYMIN= -21 IZMIN= -22
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 226980. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25583. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 82310. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 45
(NGX =140 NGY =140 NGZ =140)
gives a total of 83205 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 692.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2555
Maximum index for augmentation-charges 453 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.131
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3936683E+04 (-0.2899294E+05)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -20346.30674633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.74522664
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.01337940
eigenvalues EBANDS = -2524.23551790
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3936.68329916 eV
energy without entropy = 3936.66991976 energy(sigma->0) = 3936.67883936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4991097E+04 (-0.4803651E+04)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -20346.30674633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.74522664
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.01848300
eigenvalues EBANDS = -7515.33760743
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1054.41368677 eV
energy without entropy = -1054.43216978 energy(sigma->0) = -1054.41984777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4711244E+03 (-0.4662137E+03)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -20346.30674633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.74522664
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06504863
eigenvalues EBANDS = -7986.50857214
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1525.53808586 eV
energy without entropy = -1525.60313449 energy(sigma->0) = -1525.55976874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1198206E+02 (-0.1192897E+02)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -20346.30674633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.74522664
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06533530
eigenvalues EBANDS = -7998.49092139
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1537.52014844 eV
energy without entropy = -1537.58548374 energy(sigma->0) = -1537.54192687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.3911603E+00 (-0.3905157E+00)
number of electron 692.0000034 magnetization
augmentation part 32.9807922 magnetization
Broyden mixing:
rms(total) = 0.62432E+01 rms(broyden)= 0.62369E+01
rms(prec ) = 0.72144E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -20346.30674633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.74522664
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06535083
eigenvalues EBANDS = -7998.88209721
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1537.91130872 eV
energy without entropy = -1537.97665955 energy(sigma->0) = -1537.93309233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.8970557E+02 (-0.1727544E+02)
number of electron 692.0000040 magnetization
augmentation part 29.7741366 magnetization
Broyden mixing:
rms(total) = 0.33987E+01 rms(broyden)= 0.33972E+01
rms(prec ) = 0.37677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3785
1.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -21290.08717860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2513.61195054
PAW double counting = 36142.55444491 -36276.85271977
entropy T*S EENTRO = 0.05737958
eigenvalues EBANDS = -7007.92946202
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.20573672 eV
energy without entropy = -1448.26311629 energy(sigma->0) = -1448.22486324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1774476E+02 (-0.4764984E+01)
number of electron 692.0000037 magnetization
augmentation part 29.9052886 magnetization
Broyden mixing:
rms(total) = 0.15925E+01 rms(broyden)= 0.15922E+01
rms(prec ) = 0.17117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
0.9704 2.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -21816.89523006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2543.58949121
PAW double counting = 50255.83578790 -50393.54240783
entropy T*S EENTRO = 0.05517934
eigenvalues EBANDS = -6489.94364214
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.46097294 eV
energy without entropy = -1430.51615228 energy(sigma->0) = -1430.47936605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1837392E+01 (-0.1062822E+01)
number of electron 692.0000034 magnetization
augmentation part 29.5498295 magnetization
Broyden mixing:
rms(total) = 0.58004E+00 rms(broyden)= 0.57976E+00
rms(prec ) = 0.62662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5541
2.3663 0.9573 1.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22095.61771692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2561.59374885
PAW double counting = 61144.94122081 -61284.91991327
entropy T*S EENTRO = 0.05232163
eigenvalues EBANDS = -6225.11309033
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.62358058 eV
energy without entropy = -1428.67590221 energy(sigma->0) = -1428.64102112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5287516E-01 (-0.1342561E+00)
number of electron 692.0000035 magnetization
augmentation part 29.3435933 magnetization
Broyden mixing:
rms(total) = 0.20047E+00 rms(broyden)= 0.20020E+00
rms(prec ) = 0.23720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.3680 1.6834 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22138.81278222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.97834107
PAW double counting = 64840.49377272 -64979.87419436
entropy T*S EENTRO = 0.05652043
eigenvalues EBANDS = -6185.85221170
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57070542 eV
energy without entropy = -1428.62722585 energy(sigma->0) = -1428.58954556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.4428988E-02 (-0.3510577E-01)
number of electron 692.0000035 magnetization
augmentation part 29.4301952 magnetization
Broyden mixing:
rms(total) = 0.74436E-01 rms(broyden)= 0.74305E-01
rms(prec ) = 0.10220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
2.3132 1.7546 0.8778 0.9641 0.9641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22135.04947785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.62203771
PAW double counting = 65396.50108986 -65535.27807934
entropy T*S EENTRO = 0.05220777
eigenvalues EBANDS = -6189.85390323
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56627643 eV
energy without entropy = -1428.61848420 energy(sigma->0) = -1428.58367902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6286569E-02 (-0.8887486E-02)
number of electron 692.0000035 magnetization
augmentation part 29.4593785 magnetization
Broyden mixing:
rms(total) = 0.40765E-01 rms(broyden)= 0.40689E-01
rms(prec ) = 0.64079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.2665 1.8238 1.2056 0.9071 0.9071 0.7708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22138.07264870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.63425441
PAW double counting = 65404.22356096 -65542.90049647
entropy T*S EENTRO = 0.05321798
eigenvalues EBANDS = -6186.95029982
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57256300 eV
energy without entropy = -1428.62578098 energy(sigma->0) = -1428.59030233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9150342E-03 (-0.1273845E-02)
number of electron 692.0000035 magnetization
augmentation part 29.4467488 magnetization
Broyden mixing:
rms(total) = 0.23406E-01 rms(broyden)= 0.23389E-01
rms(prec ) = 0.40664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
2.2884 2.2884 1.2529 1.2529 0.9422 0.9422 0.6673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22144.42235810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.89471990
PAW double counting = 65380.29604931 -65518.96608677
entropy T*S EENTRO = 0.05195916
eigenvalues EBANDS = -6180.86761017
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57347804 eV
energy without entropy = -1428.62543720 energy(sigma->0) = -1428.59079776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.9447707E-03 (-0.6317644E-03)
number of electron 692.0000035 magnetization
augmentation part 29.4443120 magnetization
Broyden mixing:
rms(total) = 0.11210E-01 rms(broyden)= 0.11199E-01
rms(prec ) = 0.20912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
2.5241 2.5241 1.5174 0.9635 0.9635 1.0839 1.0839 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22151.57683679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.14987624
PAW double counting = 65370.84959828 -65509.46677247
entropy T*S EENTRO = 0.05180835
eigenvalues EBANDS = -6174.02005552
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57253326 eV
energy without entropy = -1428.62434161 energy(sigma->0) = -1428.58980271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1670068E-02 (-0.3344426E-03)
number of electron 692.0000035 magnetization
augmentation part 29.4430691 magnetization
Broyden mixing:
rms(total) = 0.68700E-02 rms(broyden)= 0.68612E-02
rms(prec ) = 0.11008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
2.9339 2.5523 1.5994 1.2066 1.2066 0.9571 0.9571 0.9565 0.6477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22155.71023577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.29511244
PAW double counting = 65342.45887510 -65481.07011995
entropy T*S EENTRO = 0.05124458
eigenvalues EBANDS = -6170.03558824
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57086320 eV
energy without entropy = -1428.62210778 energy(sigma->0) = -1428.58794472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.5603471E-03 (-0.1415096E-03)
number of electron 692.0000035 magnetization
augmentation part 29.4429161 magnetization
Broyden mixing:
rms(total) = 0.42005E-02 rms(broyden)= 0.41941E-02
rms(prec ) = 0.64256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
3.3993 2.4275 1.7705 1.3612 1.0093 1.0093 1.0344 0.9608 0.9608 0.6498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22156.83389224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.32443609
PAW double counting = 65319.36338109 -65457.97604829
entropy T*S EENTRO = 0.05097120
eigenvalues EBANDS = -6168.93899934
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57030285 eV
energy without entropy = -1428.62127405 energy(sigma->0) = -1428.58729325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1797870E-03 (-0.2476232E-04)
number of electron 692.0000035 magnetization
augmentation part 29.4421485 magnetization
Broyden mixing:
rms(total) = 0.25485E-02 rms(broyden)= 0.25465E-02
rms(prec ) = 0.40990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
3.7360 2.3578 2.1023 1.4338 1.1001 1.1001 0.9697 0.9697 0.9613 0.9613
0.6495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22157.39983437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.34131125
PAW double counting = 65317.67432952 -65456.28803765
entropy T*S EENTRO = 0.05080291
eigenvalues EBANDS = -6168.38854336
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57012306 eV
energy without entropy = -1428.62092597 energy(sigma->0) = -1428.58705737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.7697604E-04 (-0.3851476E-05)
number of electron 692.0000035 magnetization
augmentation part 29.4420621 magnetization
Broyden mixing:
rms(total) = 0.12645E-02 rms(broyden)= 0.12632E-02
rms(prec ) = 0.23898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
4.0907 2.4870 2.4870 1.5061 1.5061 0.6504 1.0163 1.0163 0.9637 0.9637
0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22157.45253516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.33496135
PAW double counting = 65316.02641012 -65454.64097963
entropy T*S EENTRO = 0.05054596
eigenvalues EBANDS = -6168.32829736
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57004609 eV
energy without entropy = -1428.62059204 energy(sigma->0) = -1428.58689474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3207514E-04 (-0.2470451E-05)
number of electron 692.0000035 magnetization
augmentation part 29.4421540 magnetization
Broyden mixing:
rms(total) = 0.71912E-03 rms(broyden)= 0.71802E-03
rms(prec ) = 0.14234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
4.5555 2.7854 2.4400 1.7560 1.4048 1.1395 1.1395 0.6506 0.9469 0.9469
0.9719 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22157.37808919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.32446151
PAW double counting = 65316.64145348 -65455.25579870
entropy T*S EENTRO = 0.05029508
eigenvalues EBANDS = -6168.39218482
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57001401 eV
energy without entropy = -1428.62030909 energy(sigma->0) = -1428.58677904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1073786E-04 (-0.3778981E-05)
number of electron 692.0000035 magnetization
augmentation part 29.4423923 magnetization
Broyden mixing:
rms(total) = 0.56516E-03 rms(broyden)= 0.56399E-03
rms(prec ) = 0.99423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
4.6406 2.8963 2.4607 1.7849 1.3974 1.1576 1.1576 0.9451 0.9451 0.9347
0.9347 0.6505 0.8721 0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22157.25836985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.31613541
PAW double counting = 65317.52518398 -65456.13890965
entropy T*S EENTRO = 0.05005578
eigenvalues EBANDS = -6168.50394759
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.57000327 eV
energy without entropy = -1428.62005906 energy(sigma->0) = -1428.58668853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3474990E-05 (-0.1543656E-05)
number of electron 692.0000035 magnetization
augmentation part 29.4423923 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6709.58798396
-Hartree energ DENC = -22157.26745624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.31679799
PAW double counting = 65319.01858068 -65457.63259364
entropy T*S EENTRO = 0.04993842
eigenvalues EBANDS = -6168.49511565
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.56999980 eV
energy without entropy = -1428.61993822 energy(sigma->0) = -1428.58664594
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1588 2 -55.2469 3 -55.2660 4 -57.1780 5 -55.1096
6 -55.3158 7 -55.3303 8 -55.2121 9 -57.2449 10 -57.2738
11 -55.3742 12 -54.4559 13 -54.3379 14 -55.8778 15 -54.3929
16 -54.5052 17 -55.6826 18 -54.2654 19 -54.3680 20 -55.4123
21 -54.4196 22 -54.2552 23 -57.4380 24 -55.5499 25 -55.5461
26 -57.4765 27 -55.4471 28 -55.5546 29 -55.5192 30 -55.3682
31 -57.4115 32 -57.4618 33 -55.3446 34 -54.1472 35 -54.1000
36 -55.4583 37 -53.9062 38 -54.1686 39 -55.6004 40 -54.1778
41 -54.3434 42 -55.2961 43 -54.3017 44 -54.1632 45 -57.3315
46 -55.3607 47 -55.4414 48 -57.3204 49 -55.3036 50 -55.5094
51 -55.2816 52 -55.2295 53 -56.9677 54 -57.5122 55 -55.4022
56 -54.2362 57 -54.3209 58 -55.7184 59 -54.2085 60 -54.3028
61 -56.0017 62 -54.4068 63 -54.5837 64 -55.4241 65 -54.6916
66 -54.5314 67 -57.2271 68 -55.4039 69 -55.4065 70 -57.2903
71 -55.2456 72 -55.3505 73 -55.3951 74 -55.3263 75 -57.3322
76 -57.1832 77 -55.3150 78 -54.1753 79 -54.2279 80 -55.7534
81 -54.1441 82 -54.1981 83 -56.4667 84 -55.0479 85 -55.0431
86 -56.0560 87 -55.2024 88 -54.6410 89 -57.8822 90 -55.6280
91 -55.6351 92 -57.7393 93 -55.4429 94 -55.4724 95 -55.4567
96 -55.4316 97 -57.3771 98 -57.3141 99 -55.4722 100 -54.5691
101 -54.4611 102 -55.8894 103 -54.3384 104 -54.5458 105 -55.4999
106 -53.8367 107 -53.8937 108 -53.7007 109 -54.0244 110 -54.0896
111 -70.2800 112 -70.6138 113 -70.9143 114 -70.8809 115 -70.6993
116 -70.5666 117 -70.6004 118 -70.6960 119 -71.1942 120 -70.8132
121 -77.2495 122 -75.8518 123 -75.8085 124 -75.9332 125 -76.0097
126 -76.8733 127 -76.1098 128 -76.1857 129 -76.1451 130 -76.1649
131 -77.2945 132 -76.1025 133 -75.9409 134 -75.5435 135 -75.7559
136 -77.1890 137 -75.8527 138 -76.0181 139 -76.0141 140 -75.8844
141 -77.1489 142 -76.6875 143 -76.4592 144 -76.0880 145 -75.9870
146 -37.9541 147 -38.1073 148 -37.6074 149 -37.6307 150 -37.7382
151 -37.7616 152 -37.4827 153 -37.5139 154 -37.7470 155 -37.6522
156 -38.4038 157 -38.2142 158 -37.2780 159 -37.4083 160 -36.9581
161 -37.2811 162 -37.3376 163 -37.4328 164 -37.5736 165 -37.4512
166 -38.2900 167 -38.1266 168 -37.2534 169 -37.7253 170 -37.4106
171 -37.4450 172 -37.5969 173 -37.7145 174 -38.0086 175 -37.8611
176 -38.1785 177 -38.2674 178 -37.2638 179 -37.6795 180 -37.3729
181 -37.2057 182 -37.8434 183 -38.1111 184 -38.1679 185 -37.7456
186 -38.3199 187 -38.3568 188 -37.7039 189 -37.7431 190 -37.6037
191 -37.8092 192 -36.8865 193 -37.0659 194 -37.3351 195 -37.5946
196 -39.8416 197 -36.8242
E-fermi : -0.4122 XC(G=0): -7.3544 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9324 2.00000
2 -22.6533 2.00000
3 -22.6149 2.00000
4 -22.6011 2.00000
5 -22.5741 2.00000
6 -22.5624 2.00000
7 -22.5416 2.00000
8 -22.4969 2.00000
9 -22.4256 2.00000
10 -22.4175 2.00000
11 -22.3833 2.00000
12 -22.3693 2.00000
13 -22.3389 2.00000
14 -22.2612 2.00000
15 -22.2063 2.00000
16 -22.0863 2.00000
17 -22.0751 2.00000
18 -21.9316 2.00000
19 -21.9147 2.00000
20 -21.8729 2.00000
21 -21.8711 2.00000
22 -21.8521 2.00000
23 -21.7924 2.00000
24 -21.7198 2.00000
25 -21.4463 2.00000
26 -20.2455 2.00000
27 -19.9334 2.00000
28 -19.8790 2.00000
29 -19.8465 2.00000
30 -19.7353 2.00000
31 -19.6969 2.00000
32 -19.6877 2.00000
33 -19.6772 2.00000
34 -19.6337 2.00000
35 -19.3647 2.00000
36 -18.1338 2.00000
37 -18.0843 2.00000
38 -17.9336 2.00000
39 -17.9067 2.00000
40 -17.7231 2.00000
41 -17.2532 2.00000
42 -17.1052 2.00000
43 -17.0869 2.00000
44 -16.9465 2.00000
45 -16.8765 2.00000
46 -16.8170 2.00000
47 -16.7446 2.00000
48 -16.6639 2.00000
49 -16.5706 2.00000
50 -16.3820 2.00000
51 -15.9957 2.00000
52 -15.9363 2.00000
53 -15.8411 2.00000
54 -15.7305 2.00000
55 -15.6004 2.00000
56 -15.3349 2.00000
57 -15.2775 2.00000
58 -15.2387 2.00000
59 -15.0414 2.00000
60 -14.9842 2.00000
61 -14.9562 2.00000
62 -14.7554 2.00000
63 -14.7258 2.00000
64 -14.6993 2.00000
65 -14.4066 2.00000
66 -14.3315 2.00000
67 -14.2788 2.00000
68 -14.1932 2.00000
69 -14.1863 2.00000
70 -14.1551 2.00000
71 -14.0683 2.00000
72 -14.0005 2.00000
73 -13.9677 2.00000
74 -13.9543 2.00000
75 -13.9223 2.00000
76 -13.8621 2.00000
77 -13.7023 2.00000
78 -13.6239 2.00000
79 -13.4836 2.00000
80 -13.3758 2.00000
81 -13.0232 2.00000
82 -12.9029 2.00000
83 -12.8908 2.00000
84 -12.7784 2.00000
85 -12.6485 2.00000
86 -12.5450 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.37637 87.61436 -2987.09148 -191.80796 2253.79798 1115.15292
Hartree 5996.45202 9654.23628 6506.52262 -318.45575 1152.27152 206.97797
E(xc) -2770.56241 -2772.43114 -2770.02480 1.00859 5.78747 4.87432
Local -10817.98296-18464.71818-12211.86497 537.76370 -3335.81073 -1243.39486
n-local -1257.44438 -1256.27220 -1253.73646 -8.20738 0.12056 -5.08949
augment 137.21433 139.49748 140.92276 -0.37253 2.30736 0.27431
Kinetic 11601.91880 11695.94872 11640.68716 -17.42705 -81.52985 -75.21607
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.9665837 -20.3102956 -38.7707728 2.5016304 -3.0556891 3.5790954
in kB -16.2828100 -13.2460528 -25.2856832 1.6315237 -1.9928719 2.3342293
external PRESSURE = -18.2715153 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.404E+02 -.272E+02 0.347E+02 -.447E+02 0.277E+02 -.385E+02 0.435E+01 -.590E+00 0.390E+01 -.633E-03 0.679E-04 -.552E-03
-.561E+02 0.197E+01 0.157E+02 0.603E+02 -.331E+01 -.194E+02 -.430E+01 0.137E+01 0.370E+01 0.113E-02 -.891E-03 -.485E-03
-.709E+02 -.897E+01 -.119E+02 0.765E+02 0.915E+01 0.136E+02 -.560E+01 -.192E+00 -.168E+01 0.111E-02 -.124E-02 0.489E-03
0.449E+02 -.282E+02 -.233E+02 -.492E+02 0.298E+02 0.268E+02 0.428E+01 -.154E+01 -.357E+01 -.132E-04 -.244E-03 0.277E-03
0.750E+02 -.197E+01 0.950E+01 -.805E+02 0.159E+01 -.112E+02 0.558E+01 0.385E+00 0.168E+01 -.108E-03 -.186E-03 0.547E-04
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0.480E+02 0.326E+02 -.618E+01 -.527E+02 -.363E+02 0.641E+01 0.468E+01 0.362E+01 -.227E+00 -.213E-04 -.173E-03 0.160E-03
0.653E+02 0.177E+02 0.125E+02 -.695E+02 -.198E+02 -.162E+02 0.413E+01 0.215E+01 0.375E+01 -.172E-03 0.179E-03 -.549E-03
0.652E+02 0.123E+02 -.872E+01 -.708E+02 -.125E+02 0.103E+02 0.556E+01 0.233E+00 -.157E+01 -.434E-04 0.193E-03 -.243E-03
-.620E+02 -.321E+02 -.493E+02 0.660E+02 0.337E+02 0.531E+02 -.399E+01 -.166E+01 -.383E+01 0.348E-03 0.589E-03 -.156E-03
-.708E+02 -.830E+01 -.313E+02 0.766E+02 0.807E+01 0.299E+02 -.576E+01 0.232E+00 0.136E+01 0.369E-03 0.149E-03 -.658E-03
0.115E+02 -.731E+01 0.419E+02 -.108E+02 0.761E+01 -.475E+02 -.747E+00 -.304E+00 0.581E+01 -.100E-04 0.396E-03 -.244E-03
0.481E+02 -.338E+02 0.470E+02 -.519E+02 0.366E+02 -.502E+02 0.381E+01 -.281E+01 0.331E+01 -.676E-03 0.809E-03 0.185E-03
-.171E+01 0.146E+02 -.590E+02 0.126E+01 -.144E+02 0.644E+02 0.456E+00 -.227E+00 -.561E+01 -.551E-03 0.177E-03 0.329E-03
-.373E+02 0.287E+02 -.381E+02 0.412E+02 -.313E+02 0.412E+02 -.395E+01 0.265E+01 -.320E+01 0.236E-05 0.784E-04 0.319E-03
-.403E+02 -.251E+02 -.969E+01 0.450E+02 0.287E+02 0.979E+01 -.473E+01 -.360E+01 -.919E-01 -.128E-02 0.370E-03 -.301E-03
0.554E+02 0.319E+02 0.184E+02 -.603E+02 -.353E+02 -.185E+02 0.485E+01 0.339E+01 0.105E+00 0.150E-03 0.825E-03 -.358E-03
0.414E+02 0.309E+02 0.387E+02 -.446E+02 -.353E+02 -.411E+02 0.321E+01 0.443E+01 0.244E+01 0.107E-02 0.563E-04 -.103E-03
0.479E+02 0.296E+02 0.113E+02 -.538E+02 -.296E+02 -.122E+02 0.589E+01 0.409E-01 0.836E+00 0.129E-02 -.389E-03 -.183E-03
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0.655E+01 -.257E+02 -.573E+02 -.820E+01 0.273E+02 0.622E+02 0.169E+01 -.163E+01 -.512E+01 0.263E-03 0.490E-03 -.195E-03
0.732E+02 0.116E+02 -.263E-01 -.789E+02 -.124E+02 0.115E+01 0.573E+01 0.805E+00 -.113E+01 0.254E-03 0.200E-03 0.208E-03
-.336E+02 -.268E+02 0.651E+02 0.351E+02 0.291E+02 -.700E+02 -.151E+01 -.245E+01 0.510E+01 0.636E-03 0.566E-03 -.106E-04
-.412E+02 -.186E+02 0.138E+02 0.469E+02 0.197E+02 -.147E+02 -.576E+01 -.111E+01 0.987E+00 0.217E-03 0.192E-03 -.211E-03
-.406E+02 0.216E+02 0.632E+02 0.429E+02 -.229E+02 -.683E+02 -.230E+01 0.133E+01 0.520E+01 0.736E-03 0.116E-03 -.121E-03
0.240E+02 -.179E+02 -.568E+02 -.263E+02 0.193E+02 0.618E+02 0.238E+01 -.136E+01 -.517E+01 -.222E-03 0.135E-03 0.517E-04
0.227E+02 0.497E+02 0.549E+02 -.227E+02 -.546E+02 -.578E+02 0.474E-01 0.501E+01 0.301E+01 -.123E-02 -.639E-03 0.447E-03
0.378E+02 0.214E+02 0.612E+02 -.412E+02 -.220E+02 -.657E+02 0.348E+01 0.620E+00 0.460E+01 -.908E-03 -.114E-02 0.421E-03
0.802E-01 -.461E+02 -.371E+02 -.202E+00 0.511E+02 0.401E+02 0.109E+00 -.504E+01 -.296E+01 -.720E-03 -.352E-03 0.744E-03
-.275E+02 -.339E+02 -.466E+02 0.307E+02 0.344E+02 0.512E+02 -.330E+01 -.492E+00 -.474E+01 -.670E-03 -.281E-03 0.544E-03
0.379E+02 -.159E+02 -.443E+02 -.399E+02 0.172E+02 0.495E+02 0.206E+01 -.133E+01 -.529E+01 -.166E-03 0.459E-03 0.713E-03
0.440E+02 -.292E+02 -.179E+02 -.488E+02 0.323E+02 0.183E+02 0.484E+01 -.309E+01 -.431E+00 -.286E-03 0.975E-03 0.498E-04
-.144E+02 0.258E+02 0.246E+02 0.165E+02 -.273E+02 -.295E+02 -.218E+01 0.148E+01 0.502E+01 -.209E-03 -.334E-03 -.970E-03
-.397E+02 0.358E+02 0.207E+02 0.446E+02 -.387E+02 -.211E+02 -.495E+01 0.293E+01 0.472E+00 -.155E-03 -.292E-03 -.207E-03
0.561E+02 0.249E+01 0.318E+02 -.616E+02 -.431E+01 -.361E+02 0.555E+01 0.182E+01 0.430E+01 0.889E-03 0.163E-03 0.408E-03
0.919E+01 -.181E+02 0.175E+02 -.120E+02 0.199E+02 -.222E+02 0.286E+01 -.181E+01 0.482E+01 -.353E-03 0.990E-04 -.789E-03
-----------------------------------------------------------------------------------------------
0.825E+01 0.435E+01 0.600E+02 -.298E-12 0.137E-11 -.177E-11 -.830E+01 -.439E+01 -.600E+02 0.776E-02 -.118E-01 -.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60089 5.99172 11.92652 -0.009572 -0.006486 -0.006815
0.29685 6.68924 12.52735 0.021316 -0.015851 0.033321
0.38449 7.96368 11.94647 0.008734 -0.004991 0.017960
12.77469 8.08002 10.91086 0.001932 0.082115 -0.049105
1.30760 8.90636 12.38648 0.060903 -0.023363 0.076621
2.11929 8.48970 13.43980 -0.002798 0.005382 0.008200
2.04547 7.20559 0.46324 0.013290 0.009735 0.032733
1.13762 6.25386 0.01325 -0.064100 0.038739 -0.071708
2.89767 7.17247 1.68517 -0.002816 -0.070274 0.053375
3.01492 9.31821 0.74755 -0.000442 0.006427 0.041742
3.65981 9.06626 3.12556 -0.108219 -0.032017 0.003714
4.59312 10.09098 3.26771 0.033493 0.097319 0.101728
4.67749 10.80284 4.47143 -0.072653 -0.080046 -0.021494
3.82323 10.46801 5.52539 0.070920 0.067480 -0.030808
2.89483 9.42778 5.39104 -0.029027 -0.079893 -0.106520
2.81316 8.72766 4.19569 0.059940 0.091685 0.026041
4.46543 12.27002 7.05158 -0.019015 0.012496 0.006703
5.85353 12.37210 7.08255 0.022610 0.030735 0.015862
6.43538 0.03126 7.65804 -0.021772 0.001628 0.006378
5.62537 1.03882 8.18700 0.034590 -0.014383 0.007305
4.23256 0.94367 8.11118 -0.016883 -0.017221 0.000234
3.65801 13.29235 7.53962 0.032708 0.011704 0.009539
7.18154 2.06214 9.89091 0.001167 -0.026553 0.003243
7.29915 3.43137 10.46629 0.001627 0.019561 0.007170
6.33814 4.24488 9.85483 0.008224 -0.008608 -0.008293
5.65281 3.44870 8.80916 -0.051378 0.053131 -0.041522
6.13258 5.57501 10.21066 0.050498 0.037139 0.053942
7.00672 6.05770 11.18105 -0.013577 -0.034030 -0.044895
7.98764 5.25171 11.76739 -0.010073 0.013086 -0.005042
8.15871 3.90776 11.45471 -0.053670 -0.043752 -0.066541
8.84092 6.10533 12.62565 0.046429 -0.044891 0.040854
7.19903 7.45025 11.66874 -0.003926 0.005644 -0.009482
9.26141 8.56329 12.61754 0.047069 0.039976 0.017274
10.26621 8.50360 0.05665 -0.073519 -0.012748 -0.046836
11.25681 9.47612 0.08553 0.008058 0.066200 -0.034343
11.22549 10.53096 12.71034 -0.032485 -0.037932 0.009295
10.18869 10.63594 11.77904 0.076027 0.005188 0.051772
9.20803 9.65086 11.72651 -0.009766 -0.057882 0.030394
12.58082 11.97290 0.42672 -0.056591 0.006646 0.016449
0.44959 12.10538 0.80351 0.049685 0.036415 0.148506
0.76811 12.50278 2.11428 -0.070561 -0.039464 -0.089400
13.20824 12.80132 3.01110 0.023770 -0.025287 0.033433
11.87398 12.77595 2.57942 -0.046614 -0.051399 -0.126586
11.55497 12.34797 1.30081 0.090263 0.031774 0.110694
12.55744 12.31818 5.31705 -0.019582 0.012774 -0.000638
12.61066 13.03244 6.60370 -0.053407 -0.022745 0.012831
0.19312 0.48253 6.53808 0.044741 0.061758 0.024840
0.67484 0.53567 5.10572 0.040012 0.052880 0.000793
0.61227 1.17343 7.67772 -0.091033 -0.082873 -0.012333
13.31585 0.96688 8.83321 0.077024 0.017246 -0.045474
12.15272 0.20221 8.80888 -0.044702 -0.053564 -0.016687
11.78705 12.89053 7.71447 0.098797 0.078208 -0.005582
11.45874 0.30716 10.11055 0.002926 0.004459 -0.009226
0.04728 1.49322 10.25419 0.009001 -0.021730 -0.034831
11.92442 1.47421 12.27898 0.055080 0.011082 0.000640
10.57499 1.48703 12.67909 -0.048605 0.043880 0.136602
10.21071 1.93089 0.41742 0.082749 -0.027874 -0.091599
11.18268 2.39532 1.30918 -0.059144 -0.011110 -0.007046
12.52742 2.36335 0.93185 0.046670 -0.042217 -0.116064
12.89972 1.89424 13.20734 -0.093007 0.023947 0.070444
9.78823 3.38493 3.07896 -0.016239 0.008784 0.118093
8.84048 4.02927 2.27247 0.009869 0.002920 0.016601
7.77335 4.71052 2.86736 -0.018576 0.014739 0.195987
7.64396 4.75248 4.26096 0.028082 -0.006279 -0.153234
8.58807 4.09171 5.06408 -0.021428 0.021285 -0.018454
9.64905 3.40667 4.48176 0.012096 0.003632 -0.179639
5.40973 5.37812 5.43302 -0.021066 -0.010209 0.018295
5.13504 6.51901 6.38604 -0.035719 -0.008980 0.023375
6.24481 7.37251 6.37627 0.035062 0.039741 0.014967
7.18741 6.88410 5.34179 0.015034 0.038029 0.006876
6.39233 8.45202 7.24838 -0.074021 -0.043858 0.000929
5.32320 8.65973 8.11250 0.057936 0.010482 -0.023917
4.16914 7.87473 8.07323 -0.018984 -0.032288 -0.040589
4.04282 6.77173 7.22123 0.064299 0.037240 -0.005373
3.16715 8.49953 8.98716 -0.014528 -0.003317 -0.004031
5.12582 9.75901 9.09295 0.023719 -0.004225 -0.025522
3.06287 10.79000 10.06718 0.020084 0.020197 0.010538
1.69902 10.94407 9.79436 0.007276 -0.001766 0.003312
1.02968 12.11321 10.14765 0.023874 0.016763 0.011449
1.73323 13.19317 10.69054 -0.002096 -0.021900 -0.009445
3.06320 12.99659 11.07963 -0.016560 0.006283 -0.000253
3.72088 11.79972 10.79493 -0.016589 -0.052778 -0.038640
1.49179 3.64634 10.10674 0.142348 0.062735 0.054545
0.09226 3.06793 10.25836 -0.050943 0.073611 0.033787
12.56743 3.59421 9.26494 0.068996 0.073758 -0.083430
12.96618 4.30784 8.18126 -0.048306 -0.066716 0.094020
0.90450 4.53238 7.90335 0.096907 -0.015583 0.035611
1.85987 4.18867 8.80155 -0.075621 -0.004837 0.050950
11.07764 5.87173 7.96873 -0.070972 -0.041860 0.116672
10.87065 6.99731 7.04866 0.051730 -0.039307 -0.097938
11.51626 6.71160 5.83055 -0.065570 0.050656 0.068083
12.30419 5.46765 6.01953 0.073520 -0.064253 -0.025029
11.39231 7.53730 4.71024 0.025968 -0.083601 0.085195
10.63389 8.68396 4.92638 -0.053818 0.013825 0.097139
10.11101 9.01624 6.18443 0.043551 -0.063386 -0.088693
10.18844 8.18026 7.29152 -0.035525 0.104728 -0.088966
9.33511 10.26439 6.05899 -0.076076 0.094832 0.019368
10.10096 9.66725 3.94264 0.005999 0.007641 -0.205675
8.61653 11.69579 4.16681 -0.057116 0.002781 -0.051759
7.82208 11.58330 3.01584 0.069241 -0.000626 0.104203
7.02692 12.65368 2.60307 0.002466 0.030593 0.023403
7.02994 0.36929 3.35503 0.062192 -0.005819 0.061886
7.86964 0.49539 4.47265 -0.078135 -0.006435 -0.092597
8.66392 12.90631 4.87392 -0.001693 -0.028007 -0.002340
5.58262 1.72968 1.95346 0.097758 -0.058173 -0.084737
4.39383 2.45713 2.05911 -0.087985 0.059306 -0.090912
3.75255 2.86837 0.88770 0.119858 -0.073869 -0.020958
4.27863 2.55007 13.16376 -0.085942 0.049924 0.146207
5.46325 1.81814 13.08289 0.092926 -0.060934 0.096865
6.13493 1.41462 0.70385 -0.109621 0.060555 0.028691
12.06148 6.88479 11.00594 0.014054 -0.043992 0.035809
3.39802 8.49087 1.84501 -0.061029 0.038866 0.047361
6.18641 2.14906 8.87723 0.038719 0.005546 0.041671
8.40241 7.44252 12.42344 -0.017920 -0.025085 -0.015513
13.38888 13.01549 4.41674 -0.050387 -0.011067 0.021193
12.28273 1.05335 10.95774 -0.010656 -0.006486 -0.049686
6.71999 5.63168 4.92100 -0.029213 0.028551 0.011159
3.76799 9.66691 9.52866 0.037812 -0.044759 -0.048013
12.04686 5.03683 7.37262 0.010486 -0.007469 -0.009296
9.31070 10.57769 4.68951 -0.005681 -0.021503 0.061468
3.78386 11.09560 6.75177 0.021165 -0.066227 -0.176410
12.17561 4.86999 12.17364 0.002579 0.042398 -0.023541
12.53088 8.98681 10.12335 0.053044 -0.142231 0.133878
3.09913 6.24040 2.45243 -0.056951 0.138091 -0.138835
3.32303 10.49137 0.60807 0.000033 -0.033800 0.012535
12.25523 11.47539 12.70355 0.019324 0.070094 0.178559
7.76501 1.04743 10.23264 -0.048974 0.040793 -0.028119
4.79670 3.82513 8.01618 0.146682 -0.036689 0.137841
9.75993 5.74385 13.34643 -0.129795 0.037256 -0.101974
6.48501 8.41950 11.45860 0.027224 -0.007083 0.005491
10.93588 2.76965 2.62879 0.003831 -0.049316 -0.149195
11.94758 11.28494 5.07486 0.017842 0.035938 0.017056
1.50289 1.27271 4.60008 -0.062653 -0.053637 0.078210
10.35004 13.31370 10.36278 0.027308 0.010361 -0.017575
2.25371 3.71984 11.08204 -0.133864 -0.002511 -0.256673
1.23348 1.01203 10.89484 -0.044590 0.005385 -0.047307
4.71060 4.42900 5.14402 0.007000 0.031845 0.013195
8.18200 7.44277 4.89792 -0.059197 -0.011430 0.042339
2.02789 8.09953 9.19911 0.029153 0.000999 -0.003656
5.93929 10.59784 9.43551 -0.035609 -0.036192 -0.021175
6.20105 1.44082 3.16280 -0.037644 0.021384 -0.165831
10.52360 5.66549 9.05269 0.166572 0.074112 -0.312733
13.05650 4.90575 5.23930 -0.134818 0.067689 0.182152
8.77914 10.88226 6.96841 0.111512 -0.104392 -0.246149
10.24217 9.68591 2.72879 -0.048537 -0.013415 0.480117
1.34974 9.91420 11.97730 0.012650 -0.020364 0.017612
1.04211 5.26729 0.46885 -0.010657 0.015398 -0.017475
5.22889 10.36221 2.42349 -0.054209 -0.006957 0.101439
5.38474 11.62480 4.56709 0.006567 -0.005256 -0.003557
2.21678 9.21018 6.22077 0.051834 0.000762 -0.092217
2.07313 7.93630 4.07927 -0.006803 0.000220 0.005257
6.49695 11.56630 6.73455 -0.007762 0.019466 0.007561
7.51922 0.08814 7.74473 0.000665 -0.000105 0.007352
3.60866 1.72597 8.53901 0.009896 -0.022782 -0.009227
2.58067 13.14921 7.53242 -0.005581 0.004063 0.002262
5.36955 6.19317 9.73758 0.037201 -0.005938 0.023317
8.93786 3.29966 11.91700 -0.031290 0.009939 -0.017877
10.28898 7.69383 0.78151 -0.020141 0.059748 -0.067404
12.03260 9.43125 0.85234 -0.060968 0.021079 -0.075126
10.14414 11.48547 11.09705 0.025458 -0.050528 0.048731
8.40450 9.74076 10.99289 0.057216 -0.026109 0.054657
1.24669 11.84666 0.10323 -0.029117 0.024802 0.072030
1.81024 12.53622 2.43481 -0.004195 -0.005430 -0.022623
11.07642 13.06755 3.26584 0.035928 -0.026805 -0.072236
10.51539 12.27780 0.98230 0.013037 0.007622 0.020440
1.47576 1.83592 7.64659 0.007144 0.003024 0.000633
10.92413 12.22248 7.74583 0.005516 0.004224 -0.000725
9.80841 1.11517 11.99862 0.020929 0.020208 0.058991
9.16330 1.89178 0.71556 -0.002417 -0.008590 -0.023019
13.28605 2.68215 1.65160 -0.024256 -0.028713 -0.065345
0.48647 1.85706 12.95034 0.010426 0.003593 0.011723
8.97141 4.06760 1.18910 -0.014310 -0.007738 0.179855
7.05622 5.24572 2.23987 0.025446 -0.022301 0.063576
8.49854 4.13961 6.15722 0.005583 -0.003420 -0.183431
10.39785 2.90203 5.09728 -0.023792 0.020824 -0.062680
7.26621 9.10298 7.25663 0.000697 0.002134 -0.000405
3.14810 6.15360 7.20322 -0.007990 0.000012 0.002399
1.12423 10.14305 9.33443 0.015996 0.024443 0.015364
13.43121 12.13555 9.98669 -0.007789 0.009025 -0.004313
3.59163 0.32800 11.59782 -0.017065 -0.025136 -0.019412
4.76069 11.68150 11.08827 -0.007915 -0.011280 -0.006759
13.22925 3.36674 11.27265 0.032693 -0.024219 -0.135569
11.51042 3.42694 9.46886 0.008620 0.004384 -0.007527
1.17892 5.01049 6.95781 -0.025985 -0.067223 0.120326
2.91257 4.40481 8.62246 -0.004282 -0.007950 0.003992
11.82789 7.28843 3.73747 -0.055041 0.012888 0.129689
9.73712 8.42553 8.25774 0.052310 -0.015054 -0.127545
7.80178 10.64479 2.45970 0.010773 0.033147 0.040710
6.37134 12.53901 1.73668 0.072490 0.019301 0.098222
7.85469 1.43119 5.02958 -0.012952 -0.019956 -0.037236
9.29478 13.00112 5.75966 -0.066178 -0.020723 -0.095000
4.00477 2.70374 3.05284 0.035593 -0.016923 -0.141959
2.83211 3.44900 0.96489 0.001268 0.008824 0.000515
5.88196 1.54119 12.11020 -0.034910 0.024353 0.145387
7.07144 0.86388 0.62636 -0.000286 -0.000638 0.004713
11.27683 6.63279 10.39377 0.049704 -0.003363 0.030954
3.76068 2.87672 12.25986 0.024456 -0.025293 0.115928
-----------------------------------------------------------------------------------
total drift: -0.035604 -0.054754 0.034801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5699997989 eV
energy without entropy= -1428.6199382154 energy(sigma->0) = -1428.58664594
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1666681E+00 (-0.2009674E+01)
number of electron 692.0000022 magnetization
augmentation part 29.5334792 magnetization
free energy = -0.142840333513E+04 energy without entropy= -0.142845426779E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5081624E-01 (-0.7223329E-01)
number of electron 692.0000022 magnetization
augmentation part 29.5399375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9602
0.9602
free energy = -0.142845415136E+04 energy without entropy= -0.142850343865E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.9508739E-02 (-0.2309300E-02)
number of electron 692.0000022 magnetization
augmentation part 29.5423849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
1.0779 1.7100
free energy = -0.142844464263E+04 energy without entropy= -0.142849436940E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.2383447E-02 (-0.1253121E-02)
number of electron 692.0000022 magnetization
augmentation part 29.5449858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
2.1275 0.9413 0.9413
free energy = -0.142844225918E+04 energy without entropy= -0.142849089876E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.7959650E-05 (-0.2756464E-03)
number of electron 692.0000022 magnetization
augmentation part 29.5408997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
2.3891 1.1131 1.1131 0.6517
free energy = -0.142844226714E+04 energy without entropy= -0.142849147840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1819704E-04 (-0.5059346E-04)
number of electron 692.0000022 magnetization
augmentation part 29.5384259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
2.2740 1.2443 1.2443 0.7659 0.7031
free energy = -0.142844224894E+04 energy without entropy= -0.142849112723E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.2751153E-04 (-0.9983067E-05)
number of electron 692.0000022 magnetization
augmentation part 29.5391509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
2.4087 1.4322 1.4322 0.9156 0.9156 0.6479
free energy = -0.142844222143E+04 energy without entropy= -0.142849111929E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.6437171E-05 (-0.2637680E-05)
number of electron 692.0000022 magnetization
augmentation part 29.5391509 magnetization
free energy = -0.142844221499E+04 energy without entropy= -0.142849110413E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1455 2 -55.2279 3 -55.2478 4 -57.1947 5 -55.0922
6 -55.2970 7 -55.3087 8 -55.1947 9 -57.2497 10 -57.2512
11 -55.3315 12 -54.4211 13 -54.3005 14 -55.8594 15 -54.3534
16 -54.4681 17 -55.6948 18 -54.2763 19 -54.3705 20 -55.4153
21 -54.4292 22 -54.2694 23 -57.4246 24 -55.5333 25 -55.5304
26 -57.4909 27 -55.4355 28 -55.5398 29 -55.5042 30 -55.3561
31 -57.4209 32 -57.4509 33 -55.3437 34 -54.1554 35 -54.1091
36 -55.4557 37 -53.9169 38 -54.1724 39 -55.5837 40 -54.1425
41 -54.3123 42 -55.2631 43 -54.2712 44 -54.1257 45 -57.3107
46 -55.3437 47 -55.4237 48 -57.3239 49 -55.2844 50 -55.4936
51 -55.2679 52 -55.2100 53 -56.9602 54 -57.4969 55 -55.3907
56 -54.2219 57 -54.3017 58 -55.7185 59 -54.1881 60 -54.2856
61 -56.0109 62 -54.4291 63 -54.5957 64 -55.4489 65 -54.7101
66 -54.5574 67 -57.2337 68 -55.4031 69 -55.4034 70 -57.2950
71 -55.2421 72 -55.3472 73 -55.3937 74 -55.3215 75 -57.3440
76 -57.1949 77 -55.3395 78 -54.1994 79 -54.2493 80 -55.7726
81 -54.1656 82 -54.2174 83 -56.4739 84 -54.9941 85 -54.9925
86 -56.0103 87 -55.1800 88 -54.6166 89 -57.8639 90 -55.5585
91 -55.5667 92 -57.7099 93 -55.3815 94 -55.3917 95 -55.3739
96 -55.3726 97 -57.3372 98 -57.3117 99 -55.4454 100 -54.5514
101 -54.4501 102 -55.8671 103 -54.3356 104 -54.5311 105 -55.4841
106 -53.8109 107 -53.8652 108 -53.6830 109 -54.0055 110 -54.0647
111 -70.2570 112 -70.5759 113 -70.8784 114 -70.8396 115 -70.6746
116 -70.5659 117 -70.5847 118 -70.7028 119 -71.0858 120 -70.6866
121 -77.2714 122 -75.8395 123 -75.8953 124 -76.0044 125 -75.9928
126 -76.8699 127 -76.1105 128 -76.2654 129 -76.2068 130 -76.1605
131 -77.2987 132 -76.0814 133 -75.9859 134 -75.5337 135 -75.8493
136 -77.1991 137 -75.8677 138 -76.0392 139 -76.0327 140 -75.9060
141 -77.1297 142 -76.7898 143 -76.5030 144 -76.1294 145 -76.1483
146 -37.9370 147 -38.0783 148 -37.6139 149 -37.5595 150 -37.7357
151 -37.6884 152 -37.4962 153 -37.5086 154 -37.7720 155 -37.6457
156 -38.4018 157 -38.2058 158 -37.3305 159 -37.4571 160 -36.9838
161 -37.3176 162 -37.3137 163 -37.3686 164 -37.5574 165 -37.3861
166 -38.2192 167 -38.0585 168 -37.2369 169 -37.6686 170 -37.4003
171 -37.3813 172 -37.6928 173 -37.7165 174 -38.1018 175 -37.8652
176 -38.1395 177 -38.2295 178 -37.3012 179 -37.6827 180 -37.4039
181 -37.2166 182 -37.8809 183 -38.0486 184 -38.2161 185 -37.7076
186 -38.3306 187 -38.3699 188 -37.7007 189 -37.7800 190 -37.5996
191 -37.8533 192 -36.9164 193 -36.9823 194 -37.3772 195 -37.5202
196 -39.8681 197 -36.8464
E-fermi : -0.3958 XC(G=0): -7.3492 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1630 2.00000
2 -22.7369 2.00000
3 -22.7169 2.00000
4 -22.6689 2.00000
5 -22.6678 2.00000
6 -22.6551 2.00000
7 -22.6418 2.00000
8 -22.5795 2.00000
9 -22.5293 2.00000
10 -22.4739 2.00000
11 -22.4482 2.00000
12 -22.4319 2.00000
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14 -22.3042 2.00000
15 -22.2875 2.00000
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17 -22.2006 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.488 -0.001 -0.002 -0.003 0.005 0.007 0.011
13.488 17.934 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.397
0.005 0.006 8.423 -0.008 0.004 -18.614 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.581 0.011
0.011 0.015 0.004 -0.004 8.397 -0.004 0.011 -18.572
total augmentation occupancy for first ion, spin component: 1
9.146 -4.370 -0.466 -0.028 -0.324 -0.108 -0.003 -0.071
-4.370 2.240 0.294 0.050 0.246 0.068 0.002 0.046
-0.466 0.294 1.888 -0.202 0.249 0.204 -0.039 0.035
-0.028 0.050 -0.202 1.399 0.206 -0.040 0.119 0.027
-0.324 0.246 0.249 0.206 1.527 0.035 0.027 0.131
-0.108 0.068 0.204 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.071 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3833.36005 77.33409 -2872.51109 -201.25963 2256.87758 1123.04357
Hartree 6009.48565 9675.60008 6546.03656 -326.03646 1152.09486 213.31430
E(xc) -2772.57905 -2774.44688 -2771.72838 1.01140 5.79871 4.88355
Local -10814.32277-18481.19996-12344.18418 554.31916 -3338.39747 -1257.28500
n-local -1260.08010 -1258.74134 -1257.58098 -8.13203 0.29119 -5.08743
augment 137.43380 139.65124 140.82190 -0.34099 2.30475 0.24986
Kinetic 11615.72524 11708.94106 11647.60906 -17.69823 -82.09672 -75.47204
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8828843 -17.0473255 -15.7227196 1.8632326 -3.1270847 3.6468035
in kB -14.2716701 -11.1179953 -10.2541084 1.2151707 -2.0394351 2.3783874
external PRESSURE = -11.8812579 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.925E+01 0.456E+01 0.610E+02 -.977E-13 0.909E-12 0.483E-12 -.927E+01 -.460E+01 -.610E+02 -.252E-02 -.261E-02 0.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60042 5.99141 11.92620 0.084194 0.129094 -0.001916
0.29788 6.68848 12.52896 -0.164505 0.111106 -0.204271
0.38491 7.96344 11.94734 0.069290 0.032254 0.055435
12.77478 8.08398 10.90849 0.224417 -0.727167 0.651995
1.31053 8.90523 12.39018 -0.120011 0.020943 -0.129571
2.11915 8.48996 13.44020 0.124561 -0.076604 0.187844
2.04611 7.20606 0.46482 -0.098624 -0.030767 -0.090689
1.13453 6.25573 0.00979 0.186129 -0.056585 0.228445
2.89754 7.16908 1.68774 -0.193339 0.710390 -0.581830
3.01490 9.31852 0.74957 -0.038101 -0.113734 0.045758
3.65459 9.06471 3.12574 0.315596 0.350524 -0.014456
4.59473 10.09567 3.27262 -0.331810 -0.424483 -0.199349
4.67399 10.79897 4.47039 0.282526 0.369135 0.131375
3.82665 10.47127 5.52391 -0.313185 -0.375168 -0.120941
2.89343 9.42393 5.38590 0.274791 0.401566 0.231102
2.81605 8.73208 4.19694 -0.270500 -0.359882 -0.219580
4.46451 12.27062 7.05191 0.095798 -0.093055 -0.063879
5.85462 12.37358 7.08331 -0.119370 -0.058358 -0.020042
6.43433 0.03134 7.65835 0.115455 0.018264 0.022141
5.62704 1.03813 8.18735 -0.085653 0.077675 0.061778
4.23175 0.94283 8.11119 0.156162 0.041972 0.033743
3.65958 13.29292 7.54008 -0.148391 -0.081858 -0.023556
7.18159 2.06086 9.89106 -0.139485 0.266566 -0.066755
7.29922 3.43231 10.46664 -0.110907 -0.093370 -0.141953
6.33854 4.24446 9.85443 0.003022 0.117158 0.047592
5.65033 3.45126 8.80715 0.664057 -0.262491 0.609665
6.13502 5.57681 10.21326 -0.103682 -0.159567 -0.169308
7.00606 6.05606 11.17889 0.157552 0.125199 0.171022
7.98715 5.25235 11.76715 -0.011397 -0.149565 -0.059714
8.15612 3.90565 11.45150 0.082461 0.152547 0.132880
8.84316 6.10317 12.62762 -0.616846 0.207968 -0.491613
7.19884 7.45052 11.66828 0.083377 -0.108627 0.018818
9.26368 8.56522 12.61837 -0.205601 -0.167609 -0.082919
10.26267 8.50299 0.05439 0.235701 0.212726 0.044414
11.25720 9.47932 0.08388 -0.220711 -0.216862 0.002299
11.22392 10.52914 12.71079 0.166622 0.170058 0.066376
10.19235 10.63619 11.78154 -0.198436 -0.148126 -0.056825
9.20756 9.64806 11.72798 0.223454 0.184263 0.027969
12.57809 11.97323 0.42751 0.278169 0.076327 0.230765
0.45198 12.10714 0.81068 -0.295059 -0.129176 -0.397336
0.76471 12.50087 2.10997 0.230182 0.112385 0.468526
13.20939 12.80010 3.01272 -0.191683 -0.034501 -0.083973
11.87173 12.77347 2.57332 0.306028 0.134499 0.511116
11.55932 12.34951 1.30615 -0.322557 -0.145056 -0.439505
12.55650 12.31880 5.31702 0.026566 0.106918 0.056551
12.60808 13.03134 6.60432 0.285948 0.209217 -0.146676
0.19527 0.48551 6.53928 -0.251026 -0.264208 -0.175513
0.67677 0.53822 5.10576 -0.379123 -0.311676 0.269551
0.60788 1.16943 7.67712 0.356760 0.271686 0.013483
13.31957 0.96771 8.83102 -0.325376 -0.179860 0.153239
12.15056 0.19963 8.80807 0.293010 0.246433 0.122496
11.79181 12.89430 7.71420 -0.321634 -0.247985 0.003664
11.45888 0.30738 10.11010 0.043032 -0.005167 -0.068157
0.04772 1.49217 10.25251 -0.014137 0.113300 -0.076560
11.92708 1.47474 12.27901 -0.259166 -0.024725 -0.001212
10.57265 1.48914 12.68568 0.292003 -0.143834 -0.455170
10.21470 1.92954 0.41300 -0.330536 0.105200 0.370371
11.17982 2.39479 1.30884 0.253741 -0.024044 -0.163554
12.52967 2.36131 0.92625 -0.308116 0.108928 0.349345
12.89524 1.89539 13.21074 0.352800 -0.112726 -0.357008
9.78744 3.38535 3.08466 0.062195 -0.026579 -0.614173
8.84096 4.02941 2.27327 -0.090756 0.033271 0.457014
7.77246 4.71123 2.87681 0.112669 -0.041109 -0.646512
7.64531 4.75218 4.25356 -0.096050 0.097677 0.672313
8.58704 4.09273 5.06319 0.112817 -0.068082 -0.437186
9.64963 3.40684 4.47310 -0.085345 0.043540 0.513792
5.40871 5.37763 5.43390 0.097230 0.150831 0.047604
5.13332 6.51858 6.38716 0.232018 0.064622 -0.068991
6.24650 7.37443 6.37699 -0.156163 -0.189033 -0.053589
7.18814 6.88593 5.34212 -0.239958 -0.121787 0.115114
6.38876 8.44991 7.24843 0.276610 0.168137 -0.030974
5.32599 8.66023 8.11134 -0.266619 -0.085757 0.071561
4.16822 7.87317 8.07127 0.134611 0.195747 0.076014
4.04593 6.77353 7.22097 -0.222558 -0.145724 -0.001298
3.16644 8.49937 8.98697 0.143555 -0.018474 -0.087260
5.12697 9.75881 9.09172 -0.080479 -0.158370 -0.097632
3.06384 10.79097 10.06769 -0.012272 -0.168787 -0.112422
1.69937 10.94399 9.79452 0.019711 0.059048 0.031442
1.03083 12.11402 10.14820 -0.079342 -0.099142 -0.051362
1.73313 13.19212 10.69009 0.011876 0.108137 0.031021
3.06240 12.99689 11.07962 0.012103 -0.117384 -0.045009
3.72008 11.79717 10.79306 0.045749 0.145753 0.078496
1.49866 3.64936 10.10937 -0.915732 -0.124803 -0.813574
0.08980 3.07148 10.25999 0.154764 -0.093510 -0.258448
12.57076 3.59777 9.26091 -0.272872 -0.250833 0.418985
12.96385 4.30462 8.18580 0.242105 0.307170 -0.464866
0.90917 4.53163 7.90507 -0.312485 -0.090224 0.147131
1.85622 4.18843 8.80401 0.345173 0.071268 -0.072894
11.07422 5.86971 7.97435 0.710499 0.313069 -1.500181
10.87314 6.99541 7.04393 -0.273479 0.277135 0.301603
11.51310 6.71404 5.83384 0.198302 -0.262749 -0.097240
12.30774 5.46455 6.01832 -0.714296 0.529883 0.745564
11.39356 7.53327 4.71435 -0.211124 0.291753 0.117340
10.63130 8.68462 4.93107 0.229793 -0.246841 -0.325239
10.11311 9.01318 6.18015 -0.205419 0.290398 0.113119
10.18673 8.18531 7.28722 0.228278 -0.366660 -0.135693
9.33144 10.26897 6.05992 0.619873 -0.717294 -0.918853
10.10125 9.66762 3.93272 -0.242483 -0.137832 2.531593
8.61377 11.69593 4.16432 0.227957 -0.064758 0.354184
7.82542 11.58327 3.02086 -0.237510 0.066454 -0.269852
7.02704 12.65516 2.60420 0.204768 -0.073652 0.214650
7.03294 0.36900 3.35801 -0.249892 0.033779 -0.330432
7.86588 0.49508 4.46818 0.225101 -0.020454 0.284562
8.66384 12.90496 4.87380 -0.220671 0.079467 -0.237969
5.58733 1.72687 1.94937 -0.471562 0.276919 0.175570
4.38958 2.45999 2.05472 0.503349 -0.311459 0.035241
3.75833 2.86480 0.88669 -0.506089 0.321446 0.120148
4.27448 2.55248 13.17081 0.479861 -0.300197 -0.273319
5.46773 1.81520 13.08757 -0.503467 0.306775 -0.012508
6.12964 1.41754 0.70523 0.470803 -0.287752 -0.066222
12.06215 6.88266 11.00766 0.021972 0.074353 -0.027927
3.39507 8.49275 1.84729 -0.063992 -0.007564 0.012547
6.18828 2.14932 8.87924 -0.048557 -0.054720 -0.062248
8.40155 7.44131 12.42270 0.028299 0.074017 0.018251
13.38645 13.01496 4.41777 0.032613 0.056054 -0.026953
12.28222 1.05304 10.95535 0.026845 0.044673 0.067862
6.71858 5.63306 4.92154 0.037989 -0.049594 -0.072439
3.76982 9.66475 9.52635 -0.058053 0.086334 0.043589
12.04736 5.03647 7.37217 0.064927 -0.130951 0.102602
9.31043 10.57666 4.69248 -0.149829 0.188435 -0.172349
3.78489 11.09241 6.74326 0.065154 0.196410 0.128877
12.17574 4.87204 12.17250 -0.066274 -0.147612 0.031529
12.53344 8.97995 10.12981 -0.151064 0.602528 -0.515003
3.09639 6.24706 2.44574 0.127368 -0.640672 0.509721
3.32303 10.48974 0.60867 0.037289 0.102767 -0.001998
12.25616 11.47878 12.71216 -0.077548 -0.067471 -0.050279
7.76265 1.04940 10.23128 0.120258 -0.235240 0.077455
4.80377 3.82336 8.02283 -0.540969 0.251695 -0.505761
9.75367 5.74565 13.34151 0.517072 -0.215706 0.411216
6.48632 8.41916 11.45887 -0.044597 0.079089 -0.021785
10.93607 2.76727 2.62159 -0.100613 0.048937 0.128869
11.94844 11.28667 5.07569 -0.075195 -0.116484 -0.023660
1.49987 1.27013 4.60385 0.332790 0.290666 -0.185473
10.35136 13.31420 10.36194 -0.087775 -0.028915 0.025001
2.24725 3.71972 11.06966 0.756267 0.079519 0.833712
1.23132 1.01229 10.89256 0.045262 -0.055341 -0.008056
4.71093 4.43054 5.14466 -0.102817 -0.122214 -0.026499
8.17914 7.44222 4.89996 0.209633 0.133159 -0.092704
2.02930 8.09958 9.19893 -0.109926 -0.031674 0.032326
5.93757 10.59609 9.43449 0.113600 0.123205 0.044082
6.19924 1.44186 3.15480 0.131219 -0.084349 0.060442
10.53163 5.66907 9.03760 -0.611400 -0.208146 1.201985
13.05000 4.90901 5.24809 0.591584 -0.457349 -0.587859
8.78452 10.87723 6.95654 -0.497341 0.566940 0.760234
10.23982 9.68526 2.75196 0.256025 0.039488 -2.137590
1.35035 9.91321 11.97815 0.024923 -0.046609 0.044331
1.04160 5.26803 0.46801 -0.019196 0.060049 -0.050465
5.22627 10.36187 2.42839 0.029737 0.044425 0.019259
5.38505 11.62455 4.56692 -0.094883 -0.121133 -0.016201
2.21929 9.21021 6.21632 -0.012329 -0.034133 -0.037644
2.07281 7.93631 4.07952 0.095788 0.120465 0.027060
6.49657 11.56724 6.73492 0.002730 0.017253 0.002261
7.51926 0.08813 7.74508 -0.031081 -0.001073 0.004129
3.60914 1.72487 8.53857 -0.017807 -0.000504 0.003616
2.58040 13.14941 7.53253 0.050151 0.015838 0.000734
5.37135 6.19288 9.73871 0.036070 0.011199 0.028691
8.93635 3.30014 11.91613 -0.043825 -0.003833 -0.032092
10.28801 7.69671 0.77825 -0.023835 -0.024882 0.002161
12.02966 9.43226 0.84872 0.026112 0.022464 0.008359
10.14536 11.48303 11.09940 0.031572 0.006373 0.015160
8.40726 9.73950 10.99552 -0.013750 -0.024127 -0.008056
1.24528 11.84786 0.10670 -0.004236 0.027152 0.077692
1.81003 12.53596 2.43372 -0.113377 -0.012672 -0.064177
11.07816 13.06626 3.26236 -0.009390 -0.020332 -0.062921
10.51602 12.27817 0.98328 0.145194 0.023501 0.070877
1.47611 1.83606 7.64662 -0.142460 -0.112211 0.003661
10.92439 12.22269 7.74580 0.141873 0.109702 -0.008240
9.80942 1.11615 12.00147 0.009084 0.023033 0.077816
9.16319 1.89136 0.71445 0.128383 -0.008323 -0.067890
13.28488 2.68076 1.64845 0.005418 -0.026850 -0.064671
0.48698 1.85723 12.95091 -0.150475 0.013513 0.057755
8.97072 4.06723 1.19777 0.005127 0.002907 -0.075816
7.05745 5.24465 2.24293 0.038808 -0.031640 0.108131
8.49881 4.13945 6.14837 -0.011866 0.005311 0.058899
10.39670 2.90303 5.09425 -0.044615 0.035099 -0.102918
7.26625 9.10308 7.25662 -0.103249 -0.076641 -0.001158
3.14771 6.15360 7.20333 0.090387 0.065378 0.002446
1.12500 10.14423 9.33518 -0.004317 -0.008928 -0.005013
13.43083 12.13599 9.98648 0.046380 0.011921 0.004591
3.59080 0.32679 11.59688 0.009283 0.009349 0.005672
4.76031 11.68095 11.08795 -0.027012 -0.015313 -0.016833
13.23083 3.36557 11.26611 -0.060846 0.052062 0.105526
11.51084 3.42715 9.46849 0.121794 0.032295 -0.040949
1.17767 5.00725 6.96361 0.046139 0.012222 -0.046089
2.91237 4.40443 8.62265 -0.110434 -0.026069 0.024440
11.82524 7.28905 3.74373 0.019152 -0.040533 0.009827
9.73964 8.42480 8.25159 -0.022488 0.045798 -0.005028
7.80230 10.64639 2.46167 0.012626 0.029593 0.053642
6.37483 12.53994 1.74142 -0.018328 0.004710 -0.023121
7.85407 1.43023 5.02778 -0.024467 -0.031775 -0.055147
9.29159 13.00012 5.75508 0.031046 -0.001609 0.044066
4.00649 2.70293 3.04599 -0.042186 0.032255 -0.002818
2.83217 3.44943 0.96492 0.168473 -0.099228 -0.017703
5.88028 1.54236 12.11721 0.045662 -0.026134 0.001502
7.07143 0.86385 0.62658 -0.149428 0.087854 0.023368
11.27923 6.63262 10.39526 0.020059 -0.020367 0.031890
3.76186 2.87550 12.26545 -0.025888 0.008432 0.069387
-----------------------------------------------------------------------------------
total drift: -0.019073 -0.043831 0.040717
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4422149928 eV
energy without entropy= -1428.4911041271 energy(sigma->0) = -1428.45851137
d Force =-0.1319038E+00[-0.375E+00, 0.111E+00] d Energy =-0.1277848E+00-0.412E-02
d Force =-0.8132351E+02[-0.826E+02,-0.800E+02] d Ewald =-0.8131631E+02-0.721E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.127785 1 .order 0.131904 -0.111104 0.374912
(g-gl).g = 0.111E+00 g.g = 0.111E+00 gl.gl = 0.000E+00
g(Force) = 0.111E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.23782 (harmonic = 0.22860) maximal distance =0.00550838
next E = -1428.583267 (d E = -0.01327)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1178506E+00 (-0.1166116E+01)
number of electron 692.0000030 magnetization
augmentation part 29.4712187 magnetization
free energy = -0.142856007201E+04 energy without entropy= -0.142860807847E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3013756E-01 (-0.4348997E-01)
number of electron 692.0000030 magnetization
augmentation part 29.4675742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9272
0.9272
free energy = -0.142859020957E+04 energy without entropy= -0.142863923766E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.5467099E-02 (-0.1359823E-02)
number of electron 692.0000030 magnetization
augmentation part 29.4634577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
1.1231 1.6274
free energy = -0.142858474247E+04 energy without entropy= -0.142863345573E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1438004E-02 (-0.7746234E-03)
number of electron 692.0000030 magnetization
augmentation part 29.4604680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
2.1210 0.9624 0.9624
free energy = -0.142858330447E+04 energy without entropy= -0.142863265781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.8622483E-05 (-0.1631749E-03)
number of electron 692.0000030 magnetization
augmentation part 29.4639359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
2.3990 1.1297 1.1297 0.6568
free energy = -0.142858329585E+04 energy without entropy= -0.142863222769E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1117730E-04 (-0.3371261E-04)
number of electron 692.0000030 magnetization
augmentation part 29.4658696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.2578 1.2149 1.2149 0.8024 0.6951
free energy = -0.142858328467E+04 energy without entropy= -0.142863240204E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1728340E-04 (-0.6406482E-05)
number of electron 692.0000030 magnetization
augmentation part 29.4652719 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.4353 1.4235 1.4235 0.9225 0.9225 0.6361
free energy = -0.142858326739E+04 energy without entropy= -0.142863233192E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.5101014E-05 (-0.1495531E-05)
number of electron 692.0000030 magnetization
augmentation part 29.4652719 magnetization
free energy = -0.142858326228E+04 energy without entropy= -0.142863230075E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1562 2 -55.2434 3 -55.2629 4 -57.1827 5 -55.1069
6 -55.3126 7 -55.3264 8 -55.2089 9 -57.2475 10 -57.2699
11 -55.3670 12 -54.4498 13 -54.3316 14 -55.8767 15 -54.3864
16 -54.4987 17 -55.6893 18 -54.2715 19 -54.3716 20 -55.4163
21 -54.4252 22 -54.2620 23 -57.4358 24 -55.5463 25 -55.5429
26 -57.4813 27 -55.4448 28 -55.5512 29 -55.5157 30 -55.3652
31 -57.4133 32 -57.4592 33 -55.3421 34 -54.1475 35 -54.1000
36 -55.4550 37 -53.9067 38 -54.1679 39 -55.5930 40 -54.1665
41 -54.3329 42 -55.2849 43 -54.2911 44 -54.1507 45 -57.3247
46 -55.3556 47 -55.4363 48 -57.3196 49 -55.2984 50 -55.5050
51 -55.2774 52 -55.2239 53 -56.9647 54 -57.5089 55 -55.3966
56 -54.2301 57 -54.3135 58 -55.7153 59 -54.2009 60 -54.2963
61 -56.0026 62 -54.4111 63 -54.5862 64 -55.4297 65 -54.6957
66 -54.5367 67 -57.2307 68 -55.4063 69 -55.4084 70 -57.2931
71 -55.2474 72 -55.3528 73 -55.3978 74 -55.3280 75 -57.3391
76 -57.1899 77 -55.3267 78 -54.1863 79 -54.2376 80 -55.7631
81 -54.1540 82 -54.2075 83 -56.4680 84 -55.0350 85 -55.0304
86 -56.0445 87 -55.1970 88 -54.6352 89 -57.8767 90 -55.6107
91 -55.6181 92 -57.7314 93 -55.4272 94 -55.4525 95 -55.4362
96 -55.4166 97 -57.3665 98 -57.3113 99 -55.4636 100 -54.5629
101 -54.4562 102 -55.8814 103 -54.3357 104 -54.5404 105 -55.4931
106 -53.8281 107 -53.8845 108 -53.6940 109 -54.0176 110 -54.0809
111 -70.2754 112 -70.6065 113 -70.9074 114 -70.8705 115 -70.6914
116 -70.5653 117 -70.5983 118 -70.7025 119 -71.1679 120 -70.7823
121 -77.2591 122 -75.8491 123 -75.8297 124 -75.9511 125 -76.0071
126 -76.8678 127 -76.1109 128 -76.2056 129 -76.1590 130 -76.1641
131 -77.2925 132 -76.0953 133 -75.9500 134 -75.5399 135 -75.7774
136 -77.1942 137 -75.8583 138 -76.0245 139 -76.0226 140 -75.8935
141 -77.1401 142 -76.7096 143 -76.4683 144 -76.0960 145 -76.0213
146 -37.9520 147 -38.1010 148 -37.6106 149 -37.6158 150 -37.7403
151 -37.7460 152 -37.4891 153 -37.5151 154 -37.7561 155 -37.6540
156 -38.4042 157 -38.2116 158 -37.2893 159 -37.4180 160 -36.9623
161 -37.2886 162 -37.3294 163 -37.4141 164 -37.5660 165 -37.4316
166 -38.2725 167 -38.1087 168 -37.2465 169 -37.7085 170 -37.4051
171 -37.4272 172 -37.6188 173 -37.7152 174 -38.0308 175 -37.8613
176 -38.1714 177 -38.2609 178 -37.2776 179 -37.6838 180 -37.3842
181 -37.2129 182 -37.8515 183 -38.0952 184 -38.1793 185 -37.7368
186 -38.3213 187 -38.3589 188 -37.7013 189 -37.7495 190 -37.6010
191 -37.8178 192 -36.8915 193 -37.0437 194 -37.3434 195 -37.5739
196 -39.8482 197 -36.8276
E-fermi : -0.4058 XC(G=0): -7.3532 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9818 2.00000
2 -22.6589 2.00000
3 -22.6317 2.00000
4 -22.6242 2.00000
5 -22.5794 2.00000
6 -22.5718 2.00000
7 -22.5382 2.00000
8 -22.5309 2.00000
9 -22.4833 2.00000
10 -22.4353 2.00000
11 -22.3983 2.00000
12 -22.3860 2.00000
13 -22.3522 2.00000
14 -22.2620 2.00000
15 -22.2255 2.00000
16 -22.1161 2.00000
17 -22.0979 2.00000
18 -22.0140 2.00000
19 -21.9391 2.00000
20 -21.9009 2.00000
21 -21.8885 2.00000
22 -21.8665 2.00000
23 -21.7933 2.00000
24 -21.7529 2.00000
25 -21.5154 2.00000
26 -20.2421 2.00000
27 -19.9372 2.00000
28 -19.8774 2.00000
29 -19.8501 2.00000
30 -19.7317 2.00000
31 -19.6930 2.00000
32 -19.6914 2.00000
33 -19.6797 2.00000
34 -19.6391 2.00000
35 -19.3676 2.00000
36 -18.1245 2.00000
37 -18.0840 2.00000
38 -17.9324 2.00000
39 -17.9125 2.00000
40 -17.7228 2.00000
41 -17.2478 2.00000
42 -17.1108 2.00000
43 -17.0940 2.00000
44 -16.9465 2.00000
45 -16.8768 2.00000
46 -16.8164 2.00000
47 -16.7530 2.00000
48 -16.6685 2.00000
49 -16.5734 2.00000
50 -16.3830 2.00000
51 -15.9870 2.00000
52 -15.9346 2.00000
53 -15.8413 2.00000
54 -15.7270 2.00000
55 -15.5987 2.00000
56 -15.3322 2.00000
57 -15.2606 2.00000
58 -15.2393 2.00000
59 -15.0508 2.00000
60 -14.9842 2.00000
61 -14.9586 2.00000
62 -14.7563 2.00000
63 -14.7213 2.00000
64 -14.7021 2.00000
65 -14.4039 2.00000
66 -14.3276 2.00000
67 -14.2809 2.00000
68 -14.2008 2.00000
69 -14.1846 2.00000
70 -14.1563 2.00000
71 -14.0728 2.00000
72 -14.0047 2.00000
73 -13.9703 2.00000
74 -13.9589 2.00000
75 -13.9218 2.00000
76 -13.8622 2.00000
77 -13.7013 2.00000
78 -13.6319 2.00000
79 -13.4810 2.00000
80 -13.3715 2.00000
81 -13.0184 2.00000
82 -12.8997 2.00000
83 -12.8732 2.00000
84 -12.7749 2.00000
85 -12.6459 2.00000
86 -12.5425 2.00000
87 -12.5301 2.00000
88 -12.4788 2.00000
89 -12.4282 2.00000
90 -12.2691 2.00000
91 -12.1530 2.00000
92 -11.9829 2.00000
93 -11.9575 2.00000
94 -11.7191 2.00000
95 -11.6897 2.00000
96 -11.6000 2.00000
97 -11.4448 2.00000
98 -11.4300 2.00000
99 -11.3011 2.00000
100 -11.1987 2.00000
101 -11.1431 2.00000
102 -11.0608 2.00000
103 -11.0246 2.00000
104 -10.9826 2.00000
105 -10.9560 2.00000
106 -10.8762 2.00000
107 -10.8228 2.00000
108 -10.6672 2.00000
109 -10.6420 2.00000
110 -10.5591 2.00000
111 -10.5277 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3815.89297 85.12687 -2959.98739 -194.03887 2254.53320 1117.03710
Hartree 5999.45961 9659.31526 6515.88631 -320.23319 1152.26916 208.41838
E(xc) -2771.03547 -2772.90363 -2770.42432 1.00944 5.79019 4.87656
Local -10816.97700-18468.61515-12243.25832 541.66106 -3336.48095 -1246.62111
n-local -1258.06845 -1256.85877 -1254.64611 -8.19026 0.15630 -5.08479
augment 137.26740 139.53521 140.90535 -0.36535 2.30670 0.26792
Kinetic 11605.16392 11699.00937 11642.24076 -17.47642 -81.66023 -75.27760
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.2685710 -19.5764483 -33.4693297 2.3663972 -3.0856217 3.6164419
in kB -15.8275772 -12.7674492 -21.8281661 1.5433267 -2.0123935 2.3585861
external PRESSURE = -16.8077308 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.517E+02 -.365E+02 0.301E+02 0.563E+02 0.401E+02 -.304E+02 -.467E+01 -.361E+01 0.257E+00 -.465E-03 -.407E-05 -.101E-03
0.480E+02 0.326E+02 -.620E+01 -.526E+02 -.362E+02 0.643E+01 0.466E+01 0.360E+01 -.226E+00 0.762E-04 0.247E-04 -.502E-03
0.653E+02 0.177E+02 0.126E+02 -.694E+02 -.199E+02 -.163E+02 0.413E+01 0.215E+01 0.376E+01 -.549E-04 0.324E-04 -.528E-04
0.652E+02 0.122E+02 -.873E+01 -.707E+02 -.125E+02 0.103E+02 0.554E+01 0.232E+00 -.157E+01 -.117E-03 -.673E-03 -.241E-03
-.620E+02 -.321E+02 -.494E+02 0.660E+02 0.337E+02 0.531E+02 -.399E+01 -.167E+01 -.384E+01 0.297E-03 -.309E-03 -.116E-03
-.708E+02 -.829E+01 -.312E+02 0.765E+02 0.806E+01 0.299E+02 -.574E+01 0.232E+00 0.135E+01 -.241E-04 -.146E-04 0.276E-03
0.115E+02 -.735E+01 0.420E+02 -.107E+02 0.765E+01 -.477E+02 -.750E+00 -.304E+00 0.584E+01 0.441E-04 -.722E-03 -.590E-03
0.481E+02 -.338E+02 0.471E+02 -.518E+02 0.366E+02 -.503E+02 0.380E+01 -.280E+01 0.332E+01 -.628E-03 -.255E-04 -.299E-03
-.171E+01 0.146E+02 -.591E+02 0.125E+01 -.144E+02 0.646E+02 0.458E+00 -.227E+00 -.564E+01 0.362E-03 -.263E-04 0.526E-03
-.373E+02 0.287E+02 -.381E+02 0.412E+02 -.313E+02 0.413E+02 -.394E+01 0.265E+01 -.320E+01 0.515E-03 -.492E-03 0.448E-03
-.402E+02 -.251E+02 -.973E+01 0.449E+02 0.287E+02 0.982E+01 -.472E+01 -.359E+01 -.915E-01 0.135E-03 0.261E-03 -.458E-03
0.554E+02 0.319E+02 0.184E+02 -.602E+02 -.353E+02 -.185E+02 0.484E+01 0.338E+01 0.104E+00 -.536E-03 0.449E-03 -.289E-03
0.414E+02 0.309E+02 0.387E+02 -.446E+02 -.353E+02 -.411E+02 0.322E+01 0.443E+01 0.244E+01 -.770E-04 -.250E-03 -.699E-03
0.479E+02 0.296E+02 0.113E+02 -.537E+02 -.296E+02 -.121E+02 0.588E+01 0.412E-01 0.836E+00 -.447E-03 0.382E-03 -.306E-03
-.455E+02 -.330E+02 -.477E+02 0.483E+02 0.372E+02 0.505E+02 -.281E+01 -.425E+01 -.279E+01 0.137E-03 0.210E-03 0.737E-03
-.679E+02 -.681E+01 -.523E+02 0.736E+02 0.614E+01 0.538E+02 -.575E+01 0.658E+00 -.155E+01 0.198E-03 -.354E-04 0.617E-03
0.662E+01 -.257E+02 -.574E+02 -.831E+01 0.274E+02 0.625E+02 0.170E+01 -.163E+01 -.515E+01 -.209E-03 -.763E-05 0.420E-05
0.732E+02 0.116E+02 -.733E-01 -.788E+02 -.124E+02 0.119E+01 0.571E+01 0.808E+00 -.113E+01 0.246E-03 -.755E-04 -.813E-04
-.336E+02 -.268E+02 0.652E+02 0.351E+02 0.292E+02 -.702E+02 -.151E+01 -.246E+01 0.512E+01 -.417E-03 0.362E-03 0.506E-04
-.412E+02 -.186E+02 0.138E+02 0.469E+02 0.197E+02 -.148E+02 -.574E+01 -.111E+01 0.987E+00 -.494E-03 0.137E-03 -.720E-04
-.407E+02 0.216E+02 0.634E+02 0.429E+02 -.229E+02 -.685E+02 -.231E+01 0.133E+01 0.521E+01 0.849E-03 0.516E-03 0.744E-03
0.240E+02 -.179E+02 -.569E+02 -.263E+02 0.193E+02 0.620E+02 0.238E+01 -.135E+01 -.519E+01 0.275E-03 -.308E-05 -.627E-03
0.227E+02 0.496E+02 0.549E+02 -.228E+02 -.546E+02 -.579E+02 0.527E-01 0.501E+01 0.301E+01 -.825E-03 0.604E-03 0.402E-03
0.378E+02 0.214E+02 0.613E+02 -.413E+02 -.220E+02 -.658E+02 0.349E+01 0.624E+00 0.461E+01 -.534E-03 -.530E-04 0.429E-03
0.614E-01 -.461E+02 -.372E+02 -.181E+00 0.511E+02 0.401E+02 0.104E+00 -.504E+01 -.296E+01 -.152E-03 -.992E-03 -.382E-03
-.275E+02 -.339E+02 -.467E+02 0.308E+02 0.344E+02 0.514E+02 -.331E+01 -.495E+00 -.475E+01 0.199E-03 -.385E-03 -.148E-03
0.379E+02 -.159E+02 -.445E+02 -.399E+02 0.172E+02 0.497E+02 0.206E+01 -.133E+01 -.531E+01 0.118E-03 -.813E-03 -.530E-03
0.439E+02 -.292E+02 -.179E+02 -.487E+02 0.323E+02 0.183E+02 0.482E+01 -.307E+01 -.430E+00 0.835E-04 -.326E-03 -.557E-04
-.144E+02 0.258E+02 0.247E+02 0.165E+02 -.273E+02 -.297E+02 -.218E+01 0.148E+01 0.505E+01 0.556E-04 0.195E-04 0.574E-03
-.397E+02 0.358E+02 0.207E+02 0.446E+02 -.387E+02 -.212E+02 -.492E+01 0.291E+01 0.472E+00 -.338E-03 -.181E-03 0.378E-03
0.562E+02 0.252E+01 0.319E+02 -.617E+02 -.435E+01 -.362E+02 0.556E+01 0.182E+01 0.431E+01 0.125E-03 -.484E-03 -.612E-03
0.924E+01 -.182E+02 0.176E+02 -.121E+02 0.199E+02 -.223E+02 0.286E+01 -.181E+01 0.484E+01 0.172E-03 -.176E-03 0.624E-03
-----------------------------------------------------------------------------------------------
0.849E+01 0.439E+01 0.603E+02 0.231E-13 0.140E-11 -.249E-12 -.854E+01 -.445E+01 -.602E+02 0.477E-02 -.317E-02 -.753E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60078 5.99164 11.92645 0.012088 0.024389 -0.005857
0.29710 6.68906 12.52773 -0.022018 0.014181 -0.022189
0.38459 7.96362 11.94668 0.023117 0.004284 0.026631
12.77471 8.08096 10.91030 0.051838 -0.105287 0.112069
1.30830 8.90609 12.38736 0.018710 -0.014069 0.028256
2.11926 8.48976 13.43990 0.027340 -0.013994 0.050584
2.04562 7.20570 0.46362 -0.013702 -0.000190 0.003583
1.13688 6.25431 0.01243 -0.004967 0.016734 -0.001729
2.89764 7.17166 1.68578 -0.047927 0.107636 -0.092455
3.01492 9.31829 0.74803 -0.008941 -0.019798 0.041787
3.65857 9.06589 3.12560 -0.006699 0.059441 -0.000986
4.59350 10.09210 3.26888 -0.054217 -0.027301 0.032188
4.67666 10.80192 4.47118 0.012036 0.026260 0.013459
3.82404 10.46879 5.52504 -0.021280 -0.038922 -0.051121
2.89449 9.42687 5.38982 0.043839 0.033616 -0.029008
2.81385 8.72871 4.19599 -0.019416 -0.015503 -0.029597
4.46521 12.27016 7.05166 0.008225 -0.012585 -0.009681
5.85379 12.37245 7.08273 -0.010901 0.009212 0.007484
6.43513 0.03128 7.65811 0.010919 0.005528 0.010447
5.62577 1.03866 8.18708 0.006087 0.008545 0.020708
4.23237 0.94347 8.11119 0.023367 -0.003197 0.008484
3.65838 13.29249 7.53973 -0.011018 -0.010637 0.002308
7.18155 2.06184 9.89095 -0.030298 0.042170 -0.011876
7.29916 3.43159 10.46637 -0.025069 -0.007064 -0.028211
6.33824 4.24478 9.85474 0.007363 0.020252 0.004465
5.65222 3.44931 8.80868 0.113303 -0.019189 0.109063
6.13316 5.57544 10.21128 0.014975 -0.009263 0.001205
7.00656 6.05731 11.18054 0.025840 0.003197 0.005775
7.98752 5.25186 11.76734 -0.010477 -0.026334 -0.018263
8.15809 3.90726 11.45395 -0.020665 0.003574 -0.019362
8.84145 6.10482 12.62612 -0.106616 0.013048 -0.081709
7.19899 7.45032 11.66863 0.018504 -0.022033 -0.001446
9.26195 8.56375 12.61774 -0.012125 -0.008045 -0.006119
10.26537 8.50346 0.05611 -0.001370 0.040681 -0.025465
11.25690 9.47688 0.08514 -0.045381 0.000862 -0.027934
11.22512 10.53053 12.71045 0.014680 0.011113 0.023080
10.18956 10.63600 11.77964 0.011642 -0.031292 0.027264
9.20791 9.65019 11.72686 0.046205 -0.001414 0.030754
12.58017 11.97298 0.42690 0.023914 0.023360 0.067291
0.45016 12.10580 0.80521 -0.034246 -0.002956 0.020942
0.76730 12.50232 2.11325 0.000622 -0.004298 0.041002
13.20852 12.80103 3.01149 -0.028527 -0.027445 0.003701
11.87345 12.77536 2.57797 0.037241 -0.008363 0.021006
11.55600 12.34834 1.30208 -0.005868 -0.008137 -0.015930
12.55722 12.31833 5.31704 -0.008384 0.034870 0.011733
12.61005 13.03218 6.60385 0.027430 0.032825 -0.024674
0.19363 0.48324 6.53836 -0.026174 -0.015535 -0.022928
0.67530 0.53628 5.10573 -0.058623 -0.033078 0.062613
0.61123 1.17248 7.67758 0.015715 0.000815 -0.006706
13.31674 0.96707 8.83269 -0.018167 -0.029655 0.000527
12.15221 0.20160 8.80869 0.036464 0.018078 0.016130
11.78818 12.89142 7.71440 -0.001449 0.000792 -0.002057
11.45878 0.30722 10.11044 0.013055 0.002347 -0.022586
0.04739 1.49297 10.25379 -0.001697 0.011776 -0.045546
11.92505 1.47433 12.27899 -0.021315 0.003096 0.002360
10.57444 1.48753 12.68065 0.032109 0.000164 -0.000987
10.21166 1.93057 0.41636 -0.013434 0.002923 0.015512
11.18200 2.39519 1.30909 0.015781 -0.014089 -0.045469
12.52795 2.36286 0.93052 -0.039859 -0.006063 -0.006307
12.89866 1.89451 13.20815 0.012476 -0.007812 -0.030175
9.78804 3.38503 3.08031 0.003769 0.000109 -0.052078
8.84060 4.02931 2.27266 -0.014130 0.010898 0.120661
7.77314 4.71069 2.86961 0.012196 0.001516 0.002046
7.64428 4.75241 4.25920 -0.001108 0.018990 0.036593
8.58782 4.09195 5.06386 0.010666 -0.000097 -0.116795
9.64919 3.40671 4.47970 -0.010394 0.013053 -0.020179
5.40949 5.37800 5.43323 0.007790 0.027562 0.024546
5.13463 6.51891 6.38630 0.027924 0.009011 0.001606
6.24521 7.37297 6.37644 -0.010863 -0.014466 -0.000841
7.18759 6.88453 5.34187 -0.043762 -0.000133 0.031243
6.39148 8.45152 7.24840 0.008993 0.006845 -0.006325
5.32386 8.65985 8.11222 -0.020142 -0.012678 -0.001547
4.16892 7.87436 8.07276 0.017617 0.022022 -0.012512
4.04356 6.77216 7.22117 -0.003875 -0.005826 -0.004166
3.16698 8.49949 8.98711 0.021022 -0.009534 -0.025402
5.12609 9.75896 9.09266 0.001712 -0.040560 -0.042653
3.06310 10.79023 10.06731 0.014770 -0.026436 -0.019423
1.69911 10.94405 9.79439 0.007600 0.013896 0.009935
1.02995 12.11340 10.14778 -0.001339 -0.012982 -0.004488
1.73320 13.19292 10.69044 -0.001004 0.013120 0.000715
3.06301 12.99666 11.07963 -0.007587 -0.023927 -0.010886
3.72069 11.79912 10.79448 -0.001384 -0.004805 -0.010724
1.49343 3.64706 10.10737 -0.099845 0.018135 -0.138052
0.09168 3.06877 10.25875 -0.000435 0.034660 -0.034072
12.56823 3.59506 9.26398 -0.011766 -0.000925 0.032092
12.96562 4.30707 8.18234 0.019739 0.020471 -0.036246
0.90561 4.53220 7.90376 -0.000704 -0.033454 0.062322
1.85900 4.18861 8.80214 0.024085 0.014060 0.020572
11.07683 5.87125 7.97006 0.103536 0.037987 -0.245511
10.87124 6.99686 7.04753 -0.025637 0.034930 -0.003554
11.51551 6.71218 5.83133 -0.003997 -0.023945 0.030427
12.30503 5.46691 6.01924 -0.107233 0.072003 0.150324
11.39260 7.53634 4.71122 -0.030861 0.006279 0.093711
10.63328 8.68412 4.92750 0.013175 -0.047073 -0.001410
10.11151 9.01551 6.18341 -0.015129 0.020027 -0.042674
10.18803 8.18146 7.29050 0.028152 -0.008239 -0.100289
9.33423 10.26548 6.05921 0.083635 -0.091424 -0.193506
10.10103 9.66734 3.94028 -0.046896 -0.025936 0.392270
8.61587 11.69582 4.16622 0.009185 -0.013342 0.042684
7.82287 11.58330 3.01703 -0.002681 0.015984 0.018480
7.02695 12.65404 2.60334 0.050831 0.005698 0.068693
7.03065 0.36922 3.35574 -0.011613 0.004239 -0.030280
7.86875 0.49532 4.47159 -0.007422 -0.010468 -0.005943
8.66390 12.90599 4.87389 -0.053236 -0.002789 -0.058535
5.58374 1.72901 1.95249 -0.038860 0.022295 -0.023944
4.39282 2.45781 2.05806 0.053536 -0.029261 -0.061318
3.75392 2.86752 0.88746 -0.028179 0.020136 0.012263
4.27764 2.55065 13.16544 0.049650 -0.033495 0.049998
5.46431 1.81744 13.08400 -0.050132 0.027581 0.071103
6.13367 1.41531 0.70418 0.027359 -0.022418 0.008049
12.06164 6.88428 11.00635 0.016564 -0.014879 0.020536
3.39732 8.49132 1.84555 -0.061220 0.027868 0.040915
6.18686 2.14912 8.87771 0.017088 -0.009081 0.015905
8.40221 7.44224 12.42327 -0.008080 -0.003054 -0.008161
13.38831 13.01537 4.41699 -0.030279 0.005712 0.011147
12.28261 1.05328 10.95717 -0.000094 0.005065 -0.023488
6.71966 5.63201 4.92113 -0.013834 0.009892 -0.008274
3.76843 9.66640 9.52811 0.013369 -0.010506 -0.024794
12.04698 5.03675 7.37251 0.023221 -0.036435 0.017417
9.31064 10.57745 4.69022 -0.039089 0.027137 0.006385
3.78411 11.09484 6.74975 0.031402 -0.004006 -0.104491
12.17564 4.87048 12.17337 -0.013324 -0.001009 -0.010649
12.53149 8.98518 10.12489 0.007444 0.028441 -0.014335
3.09848 6.24198 2.45084 -0.014254 -0.039746 0.009538
3.32303 10.49099 0.60821 0.008981 -0.002665 0.008903
12.25545 11.47620 12.70560 -0.002806 0.037318 0.123285
7.76445 1.04790 10.23231 -0.010475 -0.023207 -0.004353
4.79838 3.82471 8.01776 -0.010579 0.028964 -0.009841
9.75844 5.74428 13.34526 0.019351 -0.021286 0.016622
6.48532 8.41942 11.45867 0.009804 0.013680 -0.001469
10.93592 2.76909 2.62708 -0.023215 -0.024950 -0.081685
11.94778 11.28535 5.07506 -0.004474 -0.000090 0.007682
1.50217 1.27210 4.60098 0.030748 0.027538 0.016874
10.35035 13.31382 10.36258 -0.000361 0.000994 -0.007635
2.25217 3.71981 11.07910 0.067583 0.016218 -0.011393
1.23296 1.01209 10.89430 -0.019526 -0.014364 -0.038765
4.71068 4.42937 5.14417 -0.018891 -0.004141 0.004164
8.18132 7.44264 4.89840 0.002242 0.021733 0.010781
2.02823 8.09955 9.19907 -0.001941 -0.005339 0.005029
5.93888 10.59743 9.43527 -0.001758 0.001143 -0.005995
6.20062 1.44107 3.16089 0.003077 -0.004305 -0.112759
10.52551 5.66634 9.04910 -0.006645 0.010957 0.024297
13.05496 4.90652 5.24139 0.030843 -0.051964 0.006619
8.78042 10.88107 6.96559 -0.026701 0.047082 -0.018640
10.24161 9.68576 2.73430 0.016954 -0.002256 -0.087135
1.34989 9.91396 11.97751 0.015322 -0.026636 0.024334
1.04199 5.26746 0.46865 -0.012659 0.026069 -0.025423
5.22827 10.36213 2.42466 -0.034289 0.005457 0.082374
5.38481 11.62474 4.56705 -0.017730 -0.033151 -0.006924
2.21738 9.21019 6.21972 0.036534 -0.007466 -0.079507
2.07306 7.93630 4.07933 0.018112 0.029368 0.010471
6.49686 11.56652 6.73464 -0.004997 0.019143 0.006256
7.51923 0.08813 7.74481 -0.007032 -0.000369 0.006492
3.60877 1.72571 8.53891 0.003370 -0.017453 -0.006341
2.58060 13.14926 7.53245 0.007695 0.007141 0.001674
5.36998 6.19310 9.73785 0.036978 -0.001888 0.024682
8.93750 3.29978 11.91679 -0.034159 0.006589 -0.021165
10.28875 7.69451 0.78073 -0.021119 0.039738 -0.050757
12.03190 9.43149 0.85148 -0.040633 0.021711 -0.055398
10.14443 11.48489 11.09761 0.027003 -0.036963 0.040916
8.40516 9.74046 10.99352 0.040567 -0.025679 0.039851
1.24635 11.84694 0.10405 -0.023132 0.025443 0.073448
1.81019 12.53615 2.43455 -0.030402 -0.006951 -0.032583
11.07684 13.06724 3.26502 0.024959 -0.025224 -0.069952
10.51554 12.27789 0.98253 0.044883 0.011413 0.032560
1.47584 1.83595 7.64660 -0.028942 -0.024506 0.001314
10.92419 12.22253 7.74582 0.038369 0.029679 -0.002564
9.80865 1.11540 11.99930 0.018123 0.020883 0.063471
9.16327 1.89168 0.71530 0.028985 -0.008523 -0.033755
13.28577 2.68182 1.65085 -0.017073 -0.028340 -0.065090
0.48659 1.85710 12.95048 -0.028222 0.006027 0.022999
8.97125 4.06751 1.19116 -0.009824 -0.005418 0.120494
7.05651 5.24547 2.24060 0.028515 -0.024413 0.074060
8.49861 4.13957 6.15512 0.001535 -0.001315 -0.126994
10.39758 2.90226 5.09656 -0.028800 0.024294 -0.072438
7.26622 9.10301 7.25663 -0.024078 -0.016726 -0.000650
3.14801 6.15360 7.20325 0.015657 0.015706 0.002428
1.12441 10.14333 9.33461 0.011104 0.016696 0.010579
13.43112 12.13566 9.98664 0.005375 0.009789 -0.002119
3.59143 0.32771 11.59759 -0.010892 -0.017041 -0.013318
4.76060 11.68137 11.08820 -0.012548 -0.012169 -0.009108
13.22963 3.36646 11.27110 0.010973 -0.006722 -0.079847
11.51052 3.42699 9.46877 0.036069 0.011050 -0.015448
1.17862 5.00972 6.95919 -0.008873 -0.048593 0.081237
2.91252 4.40472 8.62250 -0.029817 -0.012291 0.008917
11.82726 7.28857 3.73896 -0.037656 0.000275 0.101560
9.73772 8.42535 8.25628 0.034736 -0.000481 -0.098771
7.80190 10.64517 2.46017 0.011516 0.032156 0.043602
6.37217 12.53923 1.73781 0.051362 0.016131 0.069686
7.85454 1.43096 5.02915 -0.015583 -0.022469 -0.041449
9.29402 13.00088 5.75857 -0.043199 -0.016220 -0.062449
4.00518 2.70355 3.05121 0.016960 -0.005211 -0.109243
2.83213 3.44911 0.96490 0.041733 -0.017358 -0.003927
5.88156 1.54147 12.11187 -0.015610 0.012434 0.111477
7.07144 0.86388 0.62641 -0.036255 0.020781 0.009187
11.27740 6.63275 10.39412 0.042846 -0.007331 0.031182
3.76096 2.87643 12.26119 0.012327 -0.017039 0.104714
-----------------------------------------------------------------------------------
total drift: -0.038177 -0.060039 0.039243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5832622847 eV
energy without entropy= -1428.6323007476 energy(sigma->0) = -1428.59960844
d Force = 0.1429441E+00[ 0.138E-03, 0.286E+00] d Energy = 0.1410473E+00 0.190E-02
d Force = 0.6221961E+02[ 0.614E+02, 0.630E+02] d Ewald = 0.6221639E+02 0.322E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5506987E-02 (-0.4717651E+00)
number of electron 692.0000027 magnetization
augmentation part 29.4883818 magnetization
free energy = -0.142858877437E+04 energy without entropy= -0.142863932767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.9699223E-02 (-0.1325874E-01)
number of electron 692.0000026 magnetization
augmentation part 29.4793050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8095
0.8095
free energy = -0.142859847360E+04 energy without entropy= -0.142864841607E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1628014E-02 (-0.4942684E-03)
number of electron 692.0000026 magnetization
augmentation part 29.4878499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
0.9317 1.5626
free energy = -0.142859684558E+04 energy without entropy= -0.142864690381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.2732433E-03 (-0.3862024E-03)
number of electron 692.0000026 magnetization
augmentation part 29.4883889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
2.1710 0.8815 0.8815
free energy = -0.142859657234E+04 energy without entropy= -0.142864631296E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.7641342E-05 (-0.5289485E-04)
number of electron 692.0000026 magnetization
augmentation part 29.4873783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
2.3855 0.9719 0.9719 0.7602
free energy = -0.142859657998E+04 energy without entropy= -0.142864647219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.2387867E-05 (-0.1290330E-04)
number of electron 692.0000026 magnetization
augmentation part 29.4868002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
2.3772 1.0676 1.0676 0.7850 0.7850
free energy = -0.142859657759E+04 energy without entropy= -0.142864634639E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4619767E-05 (-0.2527720E-05)
number of electron 692.0000026 magnetization
augmentation part 29.4868002 magnetization
free energy = -0.142859657297E+04 energy without entropy= -0.142864643664E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1544 2 -55.2433 3 -55.2657 4 -57.1815 5 -55.1085
6 -55.3121 7 -55.3281 8 -55.2100 9 -57.2423 10 -57.2658
11 -55.3585 12 -54.4388 13 -54.3177 14 -55.8716 15 -54.3708
16 -54.4873 17 -55.6975 18 -54.2735 19 -54.3747 20 -55.4234
21 -54.4299 22 -54.2691 23 -57.4318 24 -55.5493 25 -55.5472
26 -57.4794 27 -55.4483 28 -55.5544 29 -55.5205 30 -55.3688
31 -57.4101 32 -57.4606 33 -55.3440 34 -54.1439 35 -54.0957
36 -55.4558 37 -53.9090 38 -54.1676 39 -55.5894 40 -54.1553
41 -54.3264 42 -55.2817 43 -54.2821 44 -54.1368 45 -57.3251
46 -55.3584 47 -55.4404 48 -57.3207 49 -55.3024 50 -55.5071
51 -55.2805 52 -55.2236 53 -56.9640 54 -57.5162 55 -55.3977
56 -54.2275 57 -54.3081 58 -55.7192 59 -54.1945 60 -54.2946
61 -56.0034 62 -54.4085 63 -54.5830 64 -55.4356 65 -54.6945
66 -54.5413 67 -57.2314 68 -55.4100 69 -55.4109 70 -57.2978
71 -55.2487 72 -55.3544 73 -55.4002 74 -55.3293 75 -57.3385
76 -57.1883 77 -55.3268 78 -54.1852 79 -54.2377 80 -55.7652
81 -54.1535 82 -54.2069 83 -56.4592 84 -55.0369 85 -55.0389
86 -56.0588 87 -55.1969 88 -54.6344 89 -57.8748 90 -55.6174
91 -55.6246 92 -57.7293 93 -55.4323 94 -55.4586 95 -55.4395
96 -55.4203 97 -57.3605 98 -57.3044 99 -55.4814 100 -54.5689
101 -54.4573 102 -55.8886 103 -54.3448 104 -54.5484 105 -55.4862
106 -53.8091 107 -53.8672 108 -53.6766 109 -54.0004 110 -54.0644
111 -70.2906 112 -70.6207 113 -70.9218 114 -70.8801 115 -70.6987
116 -70.5678 117 -70.6028 118 -70.7034 119 -71.2080 120 -70.8392
121 -77.2630 122 -75.8403 123 -75.8139 124 -75.9300 125 -75.9987
126 -76.8714 127 -76.0966 128 -76.1902 129 -76.1398 130 -76.1597
131 -77.2980 132 -76.0911 133 -75.9437 134 -75.5348 135 -75.7639
136 -77.1988 137 -75.8532 138 -76.0269 139 -76.0206 140 -75.8884
141 -77.1436 142 -76.6801 143 -76.4379 144 -76.0590 145 -75.9650
146 -37.9506 147 -38.0973 148 -37.6203 149 -37.6240 150 -37.7494
151 -37.7456 152 -37.4909 153 -37.5199 154 -37.7621 155 -37.6611
156 -38.4141 157 -38.2161 158 -37.2992 159 -37.4312 160 -36.9733
161 -37.2988 162 -37.3371 163 -37.4160 164 -37.5832 165 -37.4367
166 -38.2748 167 -38.1039 168 -37.2555 169 -37.7155 170 -37.4144
171 -37.4289 172 -37.6390 173 -37.7340 174 -38.0571 175 -37.8776
176 -38.1702 177 -38.2605 178 -37.2788 179 -37.6828 180 -37.3865
181 -37.2114 182 -37.9033 183 -38.1072 184 -38.2026 185 -37.7503
186 -38.3329 187 -38.3676 188 -37.7127 189 -37.7667 190 -37.6185
191 -37.8359 192 -36.9023 193 -37.0442 194 -37.3546 195 -37.5798
196 -39.8746 197 -36.8312
E-fermi : -0.4131 XC(G=0): -7.3499 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9637 2.00000
2 -22.6696 2.00000
3 -22.6472 2.00000
4 -22.6169 2.00000
5 -22.5850 2.00000
6 -22.5657 2.00000
7 -22.5517 2.00000
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342 -0.8973 2.00327
343 -0.7292 2.04792
344 -0.6604 2.07087
345 -0.5698 1.97130
346 -0.5495 1.90663
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349 0.7864 -0.00000
350 0.8460 -0.00000
351 1.0254 -0.00000
352 1.1463 -0.00000
353 1.5903 -0.00000
354 1.6123 -0.00000
355 1.7673 -0.00000
356 1.7870 -0.00000
357 1.8330 -0.00000
358 1.9050 -0.00000
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360 2.1120 -0.00000
361 2.1740 -0.00000
362 2.6791 -0.00000
363 2.9055 -0.00000
364 3.0087 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.031 -0.317 -0.105 -0.003 -0.070
-4.358 2.233 0.284 0.052 0.242 0.067 0.003 0.046
-0.450 0.284 1.884 -0.201 0.248 0.203 -0.039 0.035
-0.031 0.052 -0.201 1.400 0.207 -0.039 0.119 0.027
-0.317 0.242 0.248 0.207 1.528 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3813.28765 96.93212 -2930.00681 -202.83105 2257.52374 1129.81533
Hartree 6007.57345 9672.46359 6534.60571 -325.15872 1153.03751 214.66965
E(xc) -2771.91867 -2773.77226 -2771.28239 0.99987 5.79766 4.90002
Local -10828.28456-18493.91866-12289.07819 554.81008 -3339.81644 -1264.50300
n-local -1259.31306 -1257.97983 -1256.46613 -8.19878 0.12861 -5.11245
augment 137.16128 139.41802 140.80384 -0.36267 2.29725 0.24680
Kinetic 11610.32719 11702.67193 11650.32459 -17.11328 -81.85012 -75.99544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9276361 -18.3707296 -25.2849965 2.1454525 -2.8817918 4.0209136
in kB -14.3008566 -11.9810985 -16.4904738 1.3992301 -1.8794589 2.6223761
external PRESSURE = -14.2574763 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.484E+02 -.133E+02 -.763E+02 0.519E+02 0.143E+02 0.786E+02 -.355E+01 -.115E+01 -.226E+01 -.165E-03 0.444E-03 -.155E-02
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-----------------------------------------------------------------------------------------------
0.830E+01 0.463E+01 0.610E+02 0.203E-11 0.131E-11 -.277E-12 -.834E+01 -.470E+01 -.609E+02 0.786E-03 0.207E-01 -.193E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60110 5.99253 11.92609 0.001015 -0.068001 0.039379
0.29658 6.68936 12.52742 -0.001273 0.015235 -0.005036
0.38569 7.96371 11.94809 0.029347 -0.006769 0.037209
12.77686 8.07811 10.91401 -0.015705 0.093481 -0.069374
1.31014 8.90510 12.38988 -0.013324 0.014870 -0.018544
2.12033 8.48929 13.44211 0.004490 0.004669 0.008958
2.04530 7.20587 0.46434 -0.051583 0.007125 -0.056912
1.13554 6.25568 0.01108 0.047715 -0.026926 0.069137
2.89563 7.17482 1.68294 0.008315 -0.084770 0.130282
3.01455 9.31759 0.75048 0.000242 0.049231 0.009275
3.65638 9.06775 3.12563 0.028362 0.053978 0.021911
4.59188 10.09271 3.27200 -0.070559 -0.081777 -0.068607
4.67586 10.80157 4.47135 0.059374 0.062463 0.004456
3.82443 10.46839 5.52240 -0.035220 -0.056103 -0.063815
2.89577 9.42682 5.38674 0.047058 0.060257 0.022023
2.81412 8.72970 4.19524 -0.056517 -0.064616 -0.059490
4.46521 12.26987 7.05138 0.009441 -0.036319 -0.049979
5.85374 12.37338 7.08332 -0.027501 -0.015037 -0.003598
6.43519 0.03154 7.65865 0.020199 0.011315 0.019877
5.62663 1.03875 8.18806 -0.021453 0.012151 0.017121
4.23302 0.94303 8.11154 0.038525 -0.009483 0.008224
3.65851 13.29226 7.53999 -0.006824 -0.036862 -0.006696
7.18033 2.06309 9.89052 0.047110 -0.082155 0.029299
7.29817 3.43165 10.46535 0.002252 -0.010667 -0.002407
6.33868 4.24545 9.85477 0.027647 0.028629 0.038527
5.65594 3.44947 8.81240 -0.093216 0.018162 -0.095847
6.13467 5.57572 10.21229 -0.024852 -0.026577 -0.046111
7.00738 6.05684 11.17998 0.018477 0.034383 0.023215
7.98691 5.25102 11.76650 -0.023161 -0.033800 -0.035246
8.15630 3.90663 11.45197 0.025051 0.018581 0.032965
8.83791 6.10456 12.62351 0.105501 -0.027704 0.075352
7.19968 7.44951 11.66840 -0.031962 0.054353 -0.021211
9.26229 8.56413 12.61779 -0.073234 -0.079629 -0.021983
10.26401 8.50490 0.05424 0.046606 0.035510 0.012725
11.25519 9.47809 0.08339 -0.047024 -0.058057 0.021260
11.22514 10.53031 12.71155 0.078348 0.112616 0.039747
10.19138 10.63482 11.78167 -0.031986 -0.017417 -0.019853
9.20963 9.64911 11.72866 0.051181 0.047413 -0.010868
12.58015 11.97405 0.42995 0.046731 0.013182 0.098929
0.44964 12.10632 0.80871 -0.058700 -0.022074 -0.065602
0.76608 12.50145 2.11334 0.040269 0.031276 0.160618
13.20777 12.79946 3.01223 -0.009905 -0.008342 0.018836
11.87414 12.77410 2.57658 0.077424 0.019122 0.116922
11.55736 12.34857 1.30340 -0.067028 -0.018451 -0.053290
12.55653 12.31998 5.31751 -0.037354 -0.027721 -0.008854
12.61022 13.03311 6.60307 0.008357 0.034904 0.018908
0.19335 0.48370 6.53787 -0.046026 -0.038320 -0.012823
0.67361 0.53586 5.10830 0.054250 0.055311 -0.063752
0.61026 1.17104 7.67708 0.075459 0.054614 0.000400
13.31736 0.96617 8.83190 -0.040763 -0.017232 0.020291
12.15291 0.20139 8.80905 0.045501 0.019595 -0.017243
11.78987 12.89284 7.71422 -0.047353 -0.039686 -0.008250
11.45936 0.30739 10.10935 -0.024737 -0.008369 0.001220
0.04748 1.49306 10.25131 -0.007470 0.028811 -0.012648
11.92516 1.47466 12.27910 -0.038395 -0.016664 -0.052549
10.57489 1.48832 12.68304 0.083581 -0.044982 -0.136805
10.21257 1.93019 0.41537 -0.079990 0.023635 0.073800
11.18159 2.39442 1.30711 0.038407 -0.004549 -0.062571
12.52715 2.36187 0.92820 -0.063760 0.014774 0.049245
12.89752 1.89462 13.20816 0.074094 -0.034674 -0.107690
9.78790 3.38519 3.08028 0.078935 -0.054694 -0.162063
8.84019 4.02980 2.27789 -0.028054 0.016313 0.061635
7.77331 4.71101 2.87317 0.019619 -0.001525 -0.128037
7.64473 4.75307 4.25797 -0.083035 0.075552 0.167939
8.58788 4.09233 5.05876 0.034656 -0.016494 -0.090374
9.64897 3.40731 4.47569 0.010198 -0.005912 0.083054
5.40943 5.37895 5.43456 -0.032254 -0.053574 -0.020908
5.13514 6.51912 6.38678 0.025867 0.000591 -0.002801
6.24539 7.37308 6.37667 -0.039831 -0.022754 0.008170
7.18606 6.88520 5.34327 0.024913 -0.007156 -0.021215
6.39054 8.45102 7.24815 0.059164 0.031869 -0.009115
5.32407 8.65952 8.11174 -0.024734 -0.027443 -0.017985
4.16931 7.87469 8.07153 0.000257 0.012340 0.000292
4.04454 6.77258 7.22090 -0.042897 -0.024629 -0.000645
3.16758 8.49904 8.98600 -0.004207 -0.012348 -0.016297
5.12659 9.75723 9.09046 0.013765 0.031980 0.014139
3.06406 10.78950 10.06670 -0.006830 -0.046653 -0.040407
1.69955 10.94459 9.79486 0.030539 -0.014408 -0.000766
1.03032 12.11317 10.14780 -0.019928 0.003278 -0.001425
1.73313 13.19307 10.69030 -0.015087 -0.004091 -0.018955
3.06241 12.99579 11.07918 -0.001772 -0.025029 -0.012730
3.72034 11.79798 10.79336 0.015655 0.026002 0.014213
1.49187 3.64891 10.10269 -0.063997 -0.037003 0.061119
0.09075 3.07149 10.25795 0.080555 -0.068884 -0.191792
12.56897 3.59633 9.26381 -0.066003 -0.018429 0.047486
12.96557 4.30673 8.18253 0.098021 0.018507 -0.025783
0.90730 4.53056 7.90694 -0.162967 -0.006487 -0.004057
1.85864 4.18910 8.80388 0.092090 0.009840 -0.037753
11.07980 5.87206 7.96210 -0.068456 -0.011489 0.193734
10.87111 6.99759 7.04565 -0.048495 0.070147 0.021912
11.51418 6.71210 5.83379 0.049302 -0.058468 -0.017626
12.30195 5.46872 6.02494 0.170676 -0.149680 -0.136807
11.39180 7.53511 4.71656 -0.020513 0.042808 -0.042151
10.63286 8.68244 4.92916 0.032062 -0.047026 -0.009787
10.11166 9.01520 6.18009 -0.037213 0.045250 0.043812
10.18856 8.18298 7.28482 0.020360 -0.079826 0.033809
9.33630 10.26343 6.05164 -0.114297 0.099543 0.242164
10.09922 9.66641 3.95267 0.058002 0.004004 -0.483904
8.61524 11.69533 4.16705 0.016832 0.004855 0.038894
7.82399 11.58394 3.01964 -0.042949 -0.008564 -0.043896
7.02907 12.65481 2.60656 0.046815 -0.041409 0.031803
7.03128 0.36929 3.35560 -0.103125 0.078900 -0.110798
7.86706 0.49477 4.46970 0.027156 0.022404 0.050687
8.66169 12.90538 4.87146 -0.044366 0.020969 -0.024065
5.58388 1.72889 1.95001 -0.086355 0.032347 -0.018392
4.39345 2.45766 2.05394 0.105560 -0.064049 0.035338
3.75490 2.86703 0.88759 -0.117114 0.076343 0.027356
4.27815 2.55016 13.17008 0.075471 -0.049316 -0.082147
5.46391 1.81749 13.08863 -0.089951 0.052826 -0.001346
6.13284 1.41547 0.70501 0.099644 -0.065724 -0.007334
12.06256 6.88289 11.00782 0.059922 0.049466 0.027177
3.39373 8.49315 1.84806 -0.049814 0.019932 -0.034839
6.18824 2.14885 8.87910 -0.019652 0.016084 -0.009400
8.40156 7.44167 12.42266 -0.002382 0.019077 -0.012713
13.38617 13.01540 4.41782 0.008090 0.038365 -0.007814
12.28241 1.05337 10.95533 0.004049 0.043608 0.042510
6.71857 5.63292 4.92099 0.020294 -0.006975 -0.007622
3.76964 9.66518 9.52625 -0.029508 0.019976 -0.002673
12.04811 5.03512 7.37306 -0.019912 0.054941 -0.062344
9.30894 10.57818 4.69157 0.030892 -0.046349 -0.044185
3.78577 11.09351 6.74235 0.017339 0.110285 0.100773
12.17514 4.87119 12.17251 0.001081 -0.004382 -0.002071
12.53274 8.98382 10.12668 0.039616 -0.087619 0.087826
3.09689 6.24281 2.44877 -0.030752 0.060880 -0.072806
3.32340 10.49028 0.60880 0.005290 -0.009188 0.012108
12.25568 11.47897 12.71381 -0.053013 -0.057465 -0.072261
7.76315 1.04767 10.23164 -0.024765 0.034362 -0.002494
4.80055 3.82524 8.01981 0.079515 -0.010882 0.076313
9.75693 5.74407 13.34413 -0.092939 0.011351 -0.066424
6.48620 8.41985 11.45870 0.031226 -0.035653 0.000047
10.93504 2.76719 2.62109 -0.068082 0.038562 0.085104
11.94791 11.28598 5.07568 -0.012135 0.007370 0.018267
1.50231 1.27227 4.60305 -0.055715 -0.052900 0.066750
10.35082 13.31404 10.36196 0.003455 -0.001081 -0.010089
2.25256 3.72043 11.07408 0.052992 0.006223 -0.004073
1.23137 1.01160 10.89187 0.016958 0.010804 -0.008728
4.71003 4.42976 5.14457 0.017492 0.049963 0.027601
8.18036 7.44333 4.89960 -0.015546 0.013623 0.021724
2.02867 8.09934 9.19921 0.016006 -0.004957 -0.002521
5.93817 10.59683 9.43465 -0.002771 -0.019801 -0.023650
6.20008 1.44127 3.15334 0.102370 -0.054577 0.098800
10.52819 5.66810 9.04454 0.048295 0.041512 -0.105208
13.05383 4.90560 5.24490 -0.114962 0.079379 0.137363
8.78130 10.88114 6.96046 0.055667 -0.056301 -0.115716
10.24144 9.68543 2.73926 -0.032082 -0.022674 0.382427
1.35074 9.91251 11.97881 0.021587 -0.022225 0.029082
1.04128 5.26880 0.46730 -0.015043 0.022690 -0.024320
5.22590 10.36223 2.42983 0.009161 0.022262 0.018817
5.38420 11.62330 4.56671 -0.002564 -0.013930 -0.001248
2.21979 9.20989 6.21483 -0.002253 -0.016633 -0.021760
2.07368 7.93751 4.07985 0.005630 0.015016 0.004176
6.49652 11.56765 6.73503 0.005194 0.013462 0.001933
7.51896 0.08812 7.74521 0.005881 -0.001904 0.007182
3.60909 1.72459 8.53848 -0.005266 -0.000718 0.002969
2.58082 13.14963 7.53256 0.001902 0.008666 0.000993
5.37215 6.19292 9.73927 0.014424 0.016518 0.010975
8.93555 3.30022 11.91561 -0.026682 -0.006625 -0.019560
10.28753 7.69720 0.77746 -0.014170 -0.007869 -0.003642
12.02915 9.43275 0.84788 0.003113 0.010772 0.002696
10.14598 11.48248 11.10014 0.020555 -0.002413 0.011255
8.40783 9.73895 10.99611 0.012792 -0.013713 0.005861
1.24489 11.84842 0.10833 0.009587 0.011292 0.038327
1.80887 12.53577 2.43282 -0.011351 -0.004855 -0.016501
11.07849 13.06574 3.26087 -0.033444 -0.002390 -0.008364
10.51761 12.27849 0.98423 0.019375 0.008816 0.020923
1.47479 1.83501 7.64666 -0.031732 -0.029326 -0.001378
10.92586 12.22382 7.74571 0.037344 0.029574 -0.004993
9.80976 1.11661 12.00294 -0.014377 0.002459 0.027463
9.16442 1.89118 0.71351 0.013772 -0.007111 -0.025001
13.28465 2.68015 1.64703 0.010770 -0.012257 -0.028649
0.48562 1.85741 12.95163 -0.022909 0.006052 0.015875
8.97059 4.06715 1.19928 -0.008467 0.004811 0.011612
7.05813 5.24407 2.24475 -0.013743 0.009489 0.024997
8.49877 4.13946 6.14667 0.000357 -0.001672 -0.013324
10.39598 2.90363 5.09248 -0.000605 0.004246 -0.038073
7.26525 9.10236 7.25660 -0.017250 -0.010332 -0.001338
3.14850 6.15424 7.20339 0.023748 0.018341 -0.000238
1.12515 10.14444 9.33532 -0.003603 -0.002605 0.000897
13.43120 12.13622 9.98648 0.016807 0.002209 -0.001296
3.59068 0.32657 11.59670 0.001728 -0.007124 -0.004796
4.75995 11.68067 11.08770 -0.005957 -0.010429 -0.008179
13.23066 3.36576 11.26543 -0.036461 0.040910 0.081165
11.51215 3.42752 9.46800 0.003964 0.009941 -0.008788
1.17780 5.00654 6.96464 0.026998 -0.000068 -0.016048
2.91123 4.40408 8.62294 0.003869 -0.006468 0.012904
11.82475 7.28881 3.74541 -0.003530 -0.021670 0.042262
9.74007 8.42507 8.24998 0.004460 0.022597 -0.049232
7.80257 10.64708 2.46267 0.009328 0.002869 0.023267
6.37555 12.54023 1.74240 0.015428 0.003161 0.014913
7.85368 1.42969 5.02680 -0.010745 0.001745 -0.020369
9.29108 12.99985 5.75433 -0.009892 -0.001562 -0.004986
4.00651 2.70304 3.04423 -0.011925 0.013199 -0.013496
2.83385 3.44855 0.96475 0.021074 -0.004501 0.001209
5.88030 1.54241 12.11900 0.013666 -0.006691 0.019610
7.06995 0.86471 0.62687 -0.009355 0.004039 0.006640
11.28004 6.63239 10.39595 -0.012884 -0.022143 -0.020085
3.76190 2.87529 12.26752 -0.009970 -0.002378 0.041853
-----------------------------------------------------------------------------------
total drift: -0.038777 -0.050148 0.042960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5965729714 eV
energy without entropy= -1428.6464366402 energy(sigma->0) = -1428.61319419
d Force = 0.1310163E-01[-0.144E-01, 0.406E-01] d Energy = 0.1331069E-01-0.209E-03
d Force =-0.4439126E+02[-0.446E+02,-0.442E+02] d Ewald =-0.4439118E+02-0.853E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.013311 1 .order -0.013102 -0.040647 0.014443
(g-gl).g = 0.482E-01 g.g = 0.480E-01 gl.gl = 0.111E+00
g(Force) = 0.480E-01 g(Stress)= 0.000E+00 ortho =-0.181E-03
gamma = 0.43398
trial = 0.84756
opt step = 0.62904 (harmonic = 0.62535) maximal distance =0.00919542
next E = -1428.598431 (d E = -0.01517)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1341840E-02 (-0.3130035E-01)
number of electron 692.0000027 magnetization
augmentation part 29.4807024 magnetization
free energy = -0.142859791943E+04 energy without entropy= -0.142864742010E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6156257E-03 (-0.8756961E-03)
number of electron 692.0000027 magnetization
augmentation part 29.4831106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8046
0.8046
free energy = -0.142859853506E+04 energy without entropy= -0.142864819592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1113594E-03 (-0.3250065E-04)
number of electron 692.0000027 magnetization
augmentation part 29.4808796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
0.9449 1.5365
free energy = -0.142859842370E+04 energy without entropy= -0.142864805462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1876774E-04 (-0.2603715E-04)
number of electron 692.0000027 magnetization
augmentation part 29.4806674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
2.1609 0.8811 0.8811
free energy = -0.142859840493E+04 energy without entropy= -0.142864812001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4651447E-06 (-0.3397922E-05)
number of electron 692.0000027 magnetization
augmentation part 29.4806674 magnetization
free energy = -0.142859840446E+04 energy without entropy= -0.142864808840E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1548 2 -55.2434 3 -55.2650 4 -57.1814 5 -55.1080
6 -55.3122 7 -55.3276 8 -55.2095 9 -57.2435 10 -57.2670
11 -55.3620 12 -54.4431 13 -54.3228 14 -55.8743 15 -54.3763
16 -54.4916 17 -55.6948 18 -54.2724 19 -54.3733 20 -55.4210
21 -54.4280 22 -54.2667 23 -57.4326 24 -55.5485 25 -55.5462
26 -57.4796 27 -55.4474 28 -55.5536 29 -55.5193 30 -55.3678
31 -57.4107 32 -57.4600 33 -55.3444 34 -54.1452 35 -54.0975
36 -55.4567 37 -53.9089 38 -54.1680 39 -55.5925 40 -54.1600
41 -54.3296 42 -55.2845 43 -54.2862 44 -54.1423 45 -57.3254
46 -55.3579 47 -55.4396 48 -57.3205 49 -55.3015 50 -55.5068
51 -55.2800 52 -55.2237 53 -56.9643 54 -57.5142 55 -55.3986
56 -54.2292 57 -54.3107 58 -55.7195 59 -54.1971 60 -54.2959
61 -56.0051 62 -54.4109 63 -54.5856 64 -55.4359 65 -54.6964
66 -54.5419 67 -57.2311 68 -55.4092 69 -55.4105 70 -57.2967
71 -55.2484 72 -55.3542 73 -55.3997 74 -55.3290 75 -57.3384
76 -57.1885 77 -55.3261 78 -54.1849 79 -54.2372 80 -55.7639
81 -54.1529 82 -54.2065 83 -56.4621 84 -55.0371 85 -55.0372
86 -56.0556 87 -55.1976 88 -54.6354 89 -57.8755 90 -55.6166
91 -55.6237 92 -57.7299 93 -55.4316 94 -55.4579 95 -55.4395
96 -55.4199 97 -57.3625 98 -57.3062 99 -55.4771 100 -54.5679
101 -54.4573 102 -55.8869 103 -54.3427 104 -54.5469 105 -55.4884
106 -53.8148 107 -53.8728 108 -53.6815 109 -54.0059 110 -54.0696
111 -70.2865 112 -70.6173 113 -70.9177 114 -70.8776 115 -70.6974
116 -70.5675 117 -70.6018 118 -70.7027 119 -71.1981 120 -70.8249
121 -77.2622 122 -75.8424 123 -75.8174 124 -75.9350 125 -76.0008
126 -76.8726 127 -76.1000 128 -76.1936 129 -76.1444 130 -76.1606
131 -77.2979 132 -76.0924 133 -75.9451 134 -75.5359 135 -75.7675
136 -77.1971 137 -75.8543 138 -76.0263 139 -76.0209 140 -75.8893
141 -77.1418 142 -76.6875 143 -76.4454 144 -76.0683 145 -75.9790
146 -37.9507 147 -38.0977 148 -37.6181 149 -37.6223 150 -37.7475
151 -37.7458 152 -37.4903 153 -37.5185 154 -37.7604 155 -37.6593
156 -38.4113 157 -38.2147 158 -37.2963 159 -37.4277 160 -36.9703
161 -37.2957 162 -37.3356 163 -37.4159 164 -37.5794 165 -37.4359
166 -38.2741 167 -38.1049 168 -37.2533 169 -37.7140 170 -37.4120
171 -37.4286 172 -37.6346 173 -37.7300 174 -38.0514 175 -37.8746
176 -38.1704 177 -38.2604 178 -37.2784 179 -37.6830 180 -37.3855
181 -37.2115 182 -37.8902 183 -38.1042 184 -38.1964 185 -37.7467
186 -38.3295 187 -38.3651 188 -37.7103 189 -37.7627 190 -37.6148
191 -37.8318 192 -36.8990 193 -37.0436 194 -37.3514 195 -37.5781
196 -39.8675 197 -36.8299
E-fermi : -0.4119 XC(G=0): -7.3507 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9681 2.00000
2 -22.6667 2.00000
3 -22.6428 2.00000
4 -22.6190 2.00000
5 -22.5831 2.00000
6 -22.5686 2.00000
7 -22.5473 2.00000
8 -22.5193 2.00000
9 -22.4413 2.00000
10 -22.4292 2.00000
11 -22.3957 2.00000
12 -22.3807 2.00000
13 -22.3511 2.00000
14 -22.2785 2.00000
15 -22.2212 2.00000
16 -22.0960 2.00000
17 -22.0793 2.00000
18 -21.9462 2.00000
19 -21.9228 2.00000
20 -21.8836 2.00000
21 -21.8815 2.00000
22 -21.8584 2.00000
23 -21.7916 2.00000
24 -21.7341 2.00000
25 -21.5053 2.00000
26 -20.2628 2.00000
27 -19.9433 2.00000
28 -19.8804 2.00000
29 -19.8745 2.00000
30 -19.7352 2.00000
31 -19.7018 2.00000
32 -19.6950 2.00000
33 -19.6813 2.00000
34 -19.6399 2.00000
35 -19.3798 2.00000
36 -18.1636 2.00000
37 -18.0982 2.00000
38 -17.9431 2.00000
39 -17.9224 2.00000
40 -17.7351 2.00000
41 -17.2788 2.00000
42 -17.1294 2.00000
43 -17.1128 2.00000
44 -16.9753 2.00000
45 -16.8951 2.00000
46 -16.8316 2.00000
47 -16.7634 2.00000
48 -16.6855 2.00000
49 -16.5897 2.00000
50 -16.4072 2.00000
51 -16.0206 2.00000
52 -15.9512 2.00000
53 -15.8537 2.00000
54 -15.7434 2.00000
55 -15.6159 2.00000
56 -15.3462 2.00000
57 -15.2727 2.00000
58 -15.2480 2.00000
59 -15.0588 2.00000
60 -14.9875 2.00000
61 -14.9678 2.00000
62 -14.7796 2.00000
63 -14.7512 2.00000
64 -14.7195 2.00000
65 -14.4132 2.00000
66 -14.3407 2.00000
67 -14.2945 2.00000
68 -14.2101 2.00000
69 -14.1984 2.00000
70 -14.1716 2.00000
71 -14.0842 2.00000
72 -14.0196 2.00000
73 -13.9804 2.00000
74 -13.9690 2.00000
75 -13.9298 2.00000
76 -13.8719 2.00000
77 -13.7157 2.00000
78 -13.6505 2.00000
79 -13.4942 2.00000
80 -13.3908 2.00000
81 -13.0341 2.00000
82 -12.9168 2.00000
83 -12.8791 2.00000
84 -12.7823 2.00000
85 -12.6559 2.00000
86 -12.5495 2.00000
87 -12.5382 2.00000
88 -12.5071 2.00000
89 -12.4412 2.00000
90 -12.2828 2.00000
91 -12.1642 2.00000
92 -11.9929 2.00000
93 -11.9627 2.00000
94 -11.7262 2.00000
95 -11.6941 2.00000
96 -11.6115 2.00000
97 -11.4618 2.00000
98 -11.4463 2.00000
99 -11.3282 2.00000
100 -11.2056 2.00000
101 -11.1534 2.00000
102 -11.0727 2.00000
103 -11.0395 2.00000
104 -10.9895 2.00000
105 -10.9652 2.00000
106 -10.8882 2.00000
107 -10.8299 2.00000
108 -10.6869 2.00000
109 -10.6507 2.00000
110 -10.5715 2.00000
111 -10.5469 2.00000
112 -10.5224 2.00000
113 -10.4188 2.00000
114 -10.3693 2.00000
115 -10.3278 2.00000
116 -10.2677 2.00000
117 -10.2628 2.00000
118 -10.2034 2.00000
119 -10.1816 2.00000
120 -10.0958 2.00000
121 -10.0574 2.00000
122 -9.9993 2.00000
123 -9.9210 2.00000
124 -9.8013 2.00000
125 -9.7075 2.00000
126 -9.5705 2.00000
127 -9.4746 2.00000
128 -9.4161 2.00000
129 -9.3312 2.00000
130 -9.2181 2.00000
131 -9.1713 2.00000
132 -9.1095 2.00000
133 -9.0915 2.00000
134 -9.0368 2.00000
135 -8.9494 2.00000
136 -8.8609 2.00000
137 -8.8116 2.00000
138 -8.7990 2.00000
139 -8.7853 2.00000
140 -8.7058 2.00000
141 -8.6933 2.00000
142 -8.4652 2.00000
143 -8.3986 2.00000
144 -8.3461 2.00000
145 -8.2786 2.00000
146 -8.1364 2.00000
147 -8.0984 2.00000
148 -8.0764 2.00000
149 -8.0087 2.00000
150 -7.8965 2.00000
151 -7.8556 2.00000
152 -7.8385 2.00000
153 -7.7883 2.00000
154 -7.7755 2.00000
155 -7.6988 2.00000
156 -7.6580 2.00000
157 -7.6141 2.00000
158 -7.5685 2.00000
159 -7.5203 2.00000
160 -7.4157 2.00000
161 -7.3874 2.00000
162 -7.3425 2.00000
163 -7.2958 2.00000
164 -7.2145 2.00000
165 -7.1942 2.00000
166 -7.1621 2.00000
167 -7.1369 2.00000
168 -7.1197 2.00000
169 -7.1124 2.00000
170 -7.0989 2.00000
171 -7.0513 2.00000
172 -7.0298 2.00000
173 -7.0194 2.00000
174 -6.9871 2.00000
175 -6.9609 2.00000
176 -6.9360 2.00000
177 -6.9025 2.00000
178 -6.8806 2.00000
179 -6.8494 2.00000
180 -6.8159 2.00000
181 -6.8068 2.00000
182 -6.7893 2.00000
183 -6.7419 2.00000
184 -6.7360 2.00000
185 -6.6866 2.00000
186 -6.6822 2.00000
187 -6.6568 2.00000
188 -6.6364 2.00000
189 -6.5882 2.00000
190 -6.5737 2.00000
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192 -6.4775 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3813.97001 93.87972 -2937.74998 -200.55948 2256.75709 1126.51651
Hartree 6005.45686 9669.14880 6529.88376 -323.91693 1152.87438 213.02781
E(xc) -2771.68489 -2773.54189 -2771.05567 1.00223 5.79577 4.89407
Local -10825.33712-18487.46330-12277.40022 551.45750 -3339.00046 -1259.85809
n-local -1258.99965 -1257.69691 -1256.00184 -8.19196 0.13601 -5.10862
augment 137.18388 139.44414 140.82582 -0.36404 2.29946 0.25243
Kinetic 11609.01827 11701.76486 11648.25768 -17.21269 -81.80264 -75.81215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.5182799 -18.6502054 -27.4260743 2.2146274 -2.9403928 3.9119578
in kB -14.6860651 -12.1633683 -17.8868507 1.4443449 -1.9176775 2.5513169
external PRESSURE = -14.9120947 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.479E+02 0.296E+02 0.113E+02 -.537E+02 -.297E+02 -.121E+02 0.588E+01 0.373E-01 0.836E+00 0.161E-04 0.590E-04 -.275E-03
-.456E+02 -.330E+02 -.477E+02 0.484E+02 0.373E+02 0.505E+02 -.281E+01 -.426E+01 -.280E+01 0.349E-03 0.372E-03 0.292E-03
-.679E+02 -.682E+01 -.523E+02 0.736E+02 0.615E+01 0.538E+02 -.575E+01 0.657E+00 -.156E+01 0.197E-03 0.175E-03 0.174E-03
0.673E+01 -.258E+02 -.577E+02 -.847E+01 0.274E+02 0.630E+02 0.172E+01 -.164E+01 -.522E+01 0.139E-03 0.340E-04 0.352E-03
0.733E+02 0.117E+02 -.105E+00 -.790E+02 -.125E+02 0.123E+01 0.572E+01 0.813E+00 -.113E+01 -.398E-03 -.375E-04 -.665E-04
-.337E+02 -.269E+02 0.654E+02 0.352E+02 0.293E+02 -.705E+02 -.151E+01 -.248E+01 0.515E+01 0.120E-03 0.877E-05 -.605E-03
-.414E+02 -.185E+02 0.139E+02 0.471E+02 0.196E+02 -.149E+02 -.575E+01 -.111E+01 0.996E+00 0.692E-03 -.664E-04 -.120E-03
-.407E+02 0.216E+02 0.636E+02 0.430E+02 -.230E+02 -.688E+02 -.231E+01 0.133E+01 0.524E+01 0.196E-03 -.437E-04 -.267E-03
0.240E+02 -.179E+02 -.572E+02 -.263E+02 0.193E+02 0.623E+02 0.238E+01 -.135E+01 -.521E+01 -.167E-03 0.184E-03 0.853E-04
0.227E+02 0.497E+02 0.551E+02 -.228E+02 -.547E+02 -.581E+02 0.533E-01 0.502E+01 0.302E+01 -.774E-04 0.219E-03 0.301E-03
0.379E+02 0.215E+02 0.614E+02 -.414E+02 -.221E+02 -.660E+02 0.351E+01 0.626E+00 0.463E+01 0.168E-05 0.726E-03 0.540E-03
0.757E-01 -.462E+02 -.372E+02 -.190E+00 0.512E+02 0.402E+02 0.102E+00 -.505E+01 -.297E+01 -.677E-03 -.467E-03 -.701E-03
-.276E+02 -.340E+02 -.468E+02 0.309E+02 0.345E+02 0.516E+02 -.333E+01 -.494E+00 -.477E+01 -.315E-03 -.139E-03 -.158E-03
0.380E+02 -.160E+02 -.447E+02 -.400E+02 0.173E+02 0.500E+02 0.207E+01 -.134E+01 -.534E+01 0.590E-03 -.377E-03 -.399E-04
0.441E+02 -.293E+02 -.179E+02 -.489E+02 0.324E+02 0.183E+02 0.482E+01 -.308E+01 -.429E+00 -.236E-04 0.198E-03 0.929E-04
-.145E+02 0.258E+02 0.250E+02 0.167E+02 -.273E+02 -.301E+02 -.219E+01 0.149E+01 0.507E+01 -.155E-03 0.790E-04 0.121E-03
-.398E+02 0.358E+02 0.208E+02 0.447E+02 -.387E+02 -.212E+02 -.493E+01 0.292E+01 0.475E+00 -.288E-03 0.405E-04 0.600E-03
0.564E+02 0.258E+01 0.321E+02 -.620E+02 -.442E+01 -.364E+02 0.558E+01 0.183E+01 0.434E+01 -.111E-03 -.603E-04 -.365E-03
0.948E+01 -.182E+02 0.178E+02 -.123E+02 0.200E+02 -.226E+02 0.287E+01 -.181E+01 0.485E+01 0.414E-03 -.199E-03 0.514E-03
-----------------------------------------------------------------------------------------------
0.835E+01 0.458E+01 0.608E+02 0.473E-12 -.480E-12 0.224E-12 -.839E+01 -.462E+01 -.607E+02 -.149E-02 -.419E-02 0.469E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60102 5.99230 11.92618 0.003824 -0.043924 0.027605
0.29671 6.68928 12.52750 -0.006432 0.015132 -0.009392
0.38541 7.96369 11.94772 0.027945 -0.004314 0.034759
12.77631 8.07885 10.91305 0.001733 0.042757 -0.022851
1.30966 8.90536 12.38923 -0.005456 0.006510 -0.006774
2.12005 8.48941 13.44154 0.010552 -0.000582 0.020338
2.04538 7.20583 0.46416 -0.041606 0.005824 -0.041201
1.13589 6.25533 0.01143 0.033985 -0.015547 0.050616
2.89615 7.17400 1.68368 -0.006724 -0.036301 0.073422
3.01464 9.31777 0.74985 -0.002286 0.031361 0.018085
3.65694 9.06727 3.12562 0.019312 0.055598 0.016100
4.59230 10.09255 3.27120 -0.066989 -0.067287 -0.041962
4.67607 10.80166 4.47130 0.046319 0.052541 0.006171
3.82433 10.46849 5.52308 -0.031537 -0.050908 -0.060174
2.89544 9.42683 5.38753 0.046993 0.053507 0.008043
2.81405 8.72944 4.19543 -0.046383 -0.050879 -0.051740
4.46521 12.26995 7.05146 0.009560 -0.029584 -0.039510
5.85375 12.37314 7.08316 -0.022939 -0.009570 -0.000917
6.43518 0.03147 7.65851 0.017982 0.009878 0.017575
5.62641 1.03873 8.18781 -0.014536 0.011529 0.018078
4.23285 0.94314 8.11145 0.034797 -0.007701 0.008311
3.65848 13.29232 7.53992 -0.008368 -0.029377 -0.004140
7.18064 2.06277 9.89063 0.027415 -0.050825 0.018286
7.29843 3.43164 10.46561 -0.005099 -0.009542 -0.009433
6.33857 4.24528 9.85476 0.022697 0.026335 0.029874
5.65498 3.44942 8.81144 -0.040460 0.007939 -0.043715
6.13428 5.57565 10.21203 -0.014058 -0.021769 -0.034062
7.00717 6.05696 11.18012 0.020260 0.026038 0.018520
7.98707 5.25124 11.76672 -0.020184 -0.031740 -0.031130
8.15676 3.90679 11.45248 0.012128 0.015002 0.018754
8.83882 6.10462 12.62418 0.050980 -0.017046 0.034882
7.19950 7.44972 11.66846 -0.019241 0.035338 -0.015974
9.26220 8.56403 12.61778 -0.056776 -0.060531 -0.017902
10.26436 8.50453 0.05472 0.033128 0.037372 0.001728
11.25563 9.47778 0.08384 -0.046176 -0.042027 0.007920
11.22513 10.53037 12.71127 0.060089 0.084420 0.035605
10.19091 10.63512 11.78115 -0.019786 -0.021339 -0.006434
9.20919 9.64939 11.72820 0.048315 0.035100 -0.000429
12.58015 11.97378 0.42916 0.041041 0.016390 0.091676
0.44977 12.10619 0.80781 -0.053739 -0.017264 -0.042102
0.76639 12.50167 2.11332 0.028853 0.021841 0.129357
13.20796 12.79986 3.01204 -0.014765 -0.013826 0.014814
11.87396 12.77443 2.57694 0.068183 0.011745 0.091684
11.55701 12.34851 1.30306 -0.049525 -0.015771 -0.043664
12.55671 12.31955 5.31739 -0.029825 -0.011596 -0.003473
12.61018 13.03287 6.60327 0.013582 0.034855 0.007478
0.19342 0.48358 6.53800 -0.041144 -0.032595 -0.015499
0.67404 0.53597 5.10764 0.025712 0.033141 -0.030398
0.61051 1.17141 7.67721 0.059912 0.040541 -0.001424
13.31720 0.96640 8.83211 -0.035108 -0.020509 0.014647
12.15273 0.20144 8.80896 0.043824 0.019297 -0.008754
11.78944 12.89248 7.71427 -0.035031 -0.028591 -0.006651
11.45921 0.30735 10.10963 -0.015027 -0.005581 -0.004926
0.04745 1.49304 10.25195 -0.005870 0.024752 -0.021108
11.92513 1.47457 12.27907 -0.034339 -0.011217 -0.037634
10.57477 1.48811 12.68242 0.071777 -0.033021 -0.101066
10.21234 1.93029 0.41563 -0.061904 0.018004 0.059119
11.18170 2.39462 1.30762 0.032538 -0.006883 -0.058653
12.52736 2.36212 0.92880 -0.057286 0.009707 0.036041
12.89781 1.89459 13.20816 0.057461 -0.027750 -0.086865
9.78794 3.38515 3.08029 0.059323 -0.040261 -0.133390
8.84030 4.02967 2.27654 -0.024008 0.015002 0.078345
7.77326 4.71093 2.87225 0.018379 -0.001021 -0.092684
7.64461 4.75290 4.25829 -0.061564 0.061034 0.133343
8.58787 4.09223 5.06008 0.028167 -0.012077 -0.098264
9.64903 3.40715 4.47672 0.004164 -0.000706 0.055330
5.40945 5.37871 5.43422 -0.023318 -0.033544 -0.009143
5.13501 6.51906 6.38666 0.026654 0.002912 -0.001628
6.24535 7.37305 6.37661 -0.032541 -0.020841 0.005793
7.18646 6.88503 5.34291 0.007178 -0.005101 -0.007472
6.39078 8.45115 7.24822 0.045847 0.025177 -0.008342
5.32402 8.65960 8.11186 -0.023322 -0.023813 -0.014264
4.16921 7.87460 8.07185 0.005020 0.014978 -0.003427
4.04429 6.77247 7.22097 -0.033116 -0.020291 -0.002248
3.16743 8.49916 8.98629 0.002131 -0.011236 -0.018342
5.12646 9.75767 9.09102 0.010472 0.013302 -0.000249
3.06382 10.78969 10.06685 -0.001302 -0.041314 -0.034836
1.69943 10.94445 9.79474 0.024843 -0.007262 0.001931
1.03022 12.11323 10.14780 -0.015879 -0.000450 -0.002207
1.73315 13.19303 10.69033 -0.011075 -0.000314 -0.014008
3.06256 12.99602 11.07930 -0.003704 -0.024679 -0.012280
3.72043 11.79827 10.79365 0.011388 0.017822 0.007793
1.49227 3.64843 10.10389 -0.072975 -0.022151 0.008148
0.09099 3.07079 10.25816 0.059299 -0.041605 -0.151023
12.56878 3.59600 9.26385 -0.052097 -0.013593 0.043602
12.96559 4.30682 8.18248 0.077821 0.018777 -0.028244
0.90686 4.53098 7.90612 -0.120820 -0.013474 0.013404
1.85873 4.18898 8.80343 0.073387 0.010664 -0.021948
11.07903 5.87185 7.96415 -0.022869 0.001379 0.080080
10.87114 6.99740 7.04614 -0.041870 0.062189 0.013698
11.51453 6.71212 5.83315 0.034697 -0.048740 -0.004361
12.30275 5.46825 6.02347 0.099167 -0.093040 -0.062153
11.39201 7.53543 4.71519 -0.023665 0.033220 -0.005220
10.63297 8.68287 4.92873 0.026671 -0.047131 -0.005787
10.11162 9.01528 6.18095 -0.030973 0.037772 0.020150
10.18842 8.18259 7.28628 0.022791 -0.061609 -0.002442
9.33577 10.26396 6.05359 -0.062542 0.050360 0.128317
10.09968 9.66665 3.94948 0.030138 -0.003840 -0.258300
8.61540 11.69546 4.16683 0.014770 -0.000142 0.040565
7.82370 11.58377 3.01896 -0.033075 -0.001966 -0.027968
7.02852 12.65461 2.60573 0.047875 -0.029951 0.040212
7.03112 0.36927 3.35563 -0.079619 0.060099 -0.090324
7.86749 0.49491 4.47019 0.018073 0.013556 0.036012
8.66226 12.90554 4.87208 -0.046847 0.014596 -0.033367
5.58385 1.72892 1.95065 -0.073069 0.029219 -0.018928
4.39328 2.45770 2.05501 0.091597 -0.053995 0.008278
3.75465 2.86716 0.88756 -0.092963 0.060974 0.024243
4.27802 2.55029 13.16888 0.068822 -0.045520 -0.045936
5.46402 1.81747 13.08744 -0.079045 0.045255 0.018894
6.13306 1.41543 0.70480 0.079860 -0.054112 -0.004244
12.06233 6.88325 11.00744 0.049163 0.032205 0.025909
3.39466 8.49267 1.84741 -0.053282 0.022948 -0.014692
6.18789 2.14892 8.87874 -0.009627 0.009793 -0.002292
8.40173 7.44181 12.42282 -0.004017 0.013247 -0.011599
13.38672 13.01540 4.41760 -0.002569 0.029377 -0.003212
12.28246 1.05335 10.95581 0.003145 0.033758 0.025313
6.71885 5.63269 4.92103 0.012227 -0.002728 -0.008152
3.76933 9.66549 9.52673 -0.018274 0.011417 -0.008807
12.04782 5.03554 7.37292 -0.008868 0.031929 -0.041973
9.30937 10.57799 4.69122 0.012776 -0.028097 -0.029150
3.78534 11.09385 6.74425 0.020631 0.079338 0.045831
12.17527 4.87101 12.17273 -0.002644 -0.003790 -0.004456
12.53242 8.98417 10.12622 0.031209 -0.056788 0.060657
3.09730 6.24259 2.44930 -0.026300 0.034941 -0.051524
3.32330 10.49046 0.60865 0.006232 -0.007295 0.011294
12.25562 11.47825 12.71169 -0.039005 -0.031552 -0.020680
7.76349 1.04773 10.23181 -0.020823 0.019537 -0.002758
4.79999 3.82510 8.01928 0.055708 -0.000123 0.053459
9.75732 5.74413 13.34442 -0.063117 0.002424 -0.044352
6.48598 8.41974 11.45870 0.025548 -0.022750 -0.000535
10.93527 2.76768 2.62263 -0.056883 0.021612 0.041682
11.94788 11.28582 5.07552 -0.010081 0.005430 0.015630
1.50228 1.27223 4.60252 -0.033292 -0.032367 0.053716
10.35070 13.31398 10.36212 0.002335 -0.000646 -0.009300
2.25246 3.72027 11.07537 0.057155 0.008707 -0.005877
1.23178 1.01173 10.89250 0.007456 0.005219 -0.016268
4.71020 4.42966 5.14447 0.008244 0.036199 0.021662
8.18060 7.44315 4.89929 -0.010734 0.015822 0.018956
2.02855 8.09940 9.19917 0.010937 -0.005377 -0.000537
5.93836 10.59698 9.43481 -0.002544 -0.014366 -0.019261
6.20022 1.44122 3.15529 0.075416 -0.040442 0.042066
10.52750 5.66765 9.04572 0.033798 0.033126 -0.070510
13.05412 4.90584 5.24399 -0.077485 0.045633 0.103154
8.78108 10.88112 6.96178 0.034765 -0.029976 -0.090470
10.24148 9.68551 2.73798 -0.019154 -0.017484 0.261089
1.35052 9.91289 11.97848 0.020051 -0.023343 0.027802
1.04146 5.26846 0.46765 -0.014422 0.023607 -0.024641
5.22651 10.36220 2.42849 -0.002316 0.017805 0.035600
5.38436 11.62367 4.56680 -0.006827 -0.019309 -0.002712
2.21917 9.20997 6.21609 0.008051 -0.014236 -0.037057
2.07352 7.93720 4.07972 0.009273 0.019084 0.005808
6.49660 11.56736 6.73493 0.002668 0.014794 0.003045
7.51903 0.08812 7.74511 0.002604 -0.001539 0.007057
3.60900 1.72488 8.53859 -0.003041 -0.005025 0.000597
2.58076 13.14953 7.53253 0.003304 0.008208 0.001179
5.37159 6.19297 9.73891 0.020367 0.011715 0.014537
8.93606 3.30011 11.91591 -0.028600 -0.003270 -0.019985
10.28784 7.69651 0.77830 -0.015983 0.004622 -0.016115
12.02986 9.43242 0.84881 -0.008394 0.013641 -0.012545
10.14558 11.48310 11.09949 0.022293 -0.011437 0.019023
8.40714 9.73934 10.99544 0.020127 -0.016951 0.014788
1.24527 11.84804 0.10723 0.000973 0.014999 0.047670
1.80921 12.53587 2.43327 -0.016587 -0.005449 -0.020834
11.07807 13.06612 3.26194 -0.017908 -0.008541 -0.024595
10.51708 12.27834 0.98379 0.026479 0.009387 0.024085
1.47506 1.83525 7.64665 -0.030975 -0.028146 -0.000704
10.92543 12.22349 7.74574 0.037589 0.029538 -0.004391
9.80948 1.11630 12.00200 -0.005811 0.007288 0.036911
9.16412 1.89131 0.71397 0.018033 -0.007521 -0.027386
13.28494 2.68058 1.64802 0.003385 -0.016512 -0.038341
0.48587 1.85733 12.95133 -0.024410 0.006020 0.017784
8.97076 4.06724 1.19719 -0.008743 0.002166 0.040164
7.05771 5.24443 2.24368 -0.002382 0.000390 0.038124
8.49873 4.13949 6.14885 0.000714 -0.001582 -0.043253
10.39639 2.90328 5.09353 -0.008095 0.009639 -0.047218
7.26550 9.10253 7.25660 -0.019031 -0.012022 -0.001153
3.14838 6.15407 7.20335 0.021765 0.017668 0.000441
1.12496 10.14415 9.33513 0.000220 0.002352 0.003436
13.43118 12.13607 9.98652 0.013835 0.004125 -0.001531
3.59087 0.32687 11.59693 -0.001483 -0.009677 -0.006994
4.76012 11.68085 11.08783 -0.007664 -0.010930 -0.008455
13.23039 3.36594 11.26689 -0.024013 0.028534 0.038866
11.51173 3.42739 9.46820 0.012406 0.010259 -0.010521
1.17801 5.00736 6.96324 0.017620 -0.012952 0.009587
2.91156 4.40424 8.62283 -0.005135 -0.008075 0.011916
11.82539 7.28875 3.74375 -0.012368 -0.015995 0.057931
9.73946 8.42514 8.25160 0.012386 0.016562 -0.062286
7.80240 10.64659 2.46203 0.009881 0.010569 0.028649
6.37468 12.53997 1.74121 0.024602 0.006588 0.029048
7.85390 1.43002 5.02741 -0.012074 -0.004479 -0.025812
9.29184 13.00011 5.75542 -0.018590 -0.005444 -0.019943
4.00617 2.70317 3.04603 -0.004285 0.008351 -0.038756
2.83341 3.44870 0.96479 0.027076 -0.008263 -0.000133
5.88063 1.54217 12.11716 0.006002 -0.001666 0.043956
7.07034 0.86450 0.62675 -0.016558 0.008562 0.007348
11.27936 6.63248 10.39548 0.001541 -0.018425 -0.006842
3.76165 2.87558 12.26589 -0.004170 -0.006126 0.058199
-----------------------------------------------------------------------------------
total drift: -0.045324 -0.046551 0.043330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5984044647 eV
energy without entropy= -1428.6480883950 energy(sigma->0) = -1428.61496577
d Force = 0.1859661E-02[-0.453E-05, 0.372E-02] d Energy = 0.1831493E-02 0.282E-04
d Force = 0.1147796E+02[ 0.115E+02, 0.115E+02] d Ewald = 0.1147796E+02 0.138E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7217451E-02 (-0.3521689E+00)
number of electron 692.0000025 magnetization
augmentation part 29.5158455 magnetization
free energy = -0.142859118748E+04 energy without entropy= -0.142864148482E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.6551551E-02 (-0.9659086E-02)
number of electron 692.0000025 magnetization
augmentation part 29.5132131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9422
0.9422
free energy = -0.142859773903E+04 energy without entropy= -0.142864800333E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1033488E-02 (-0.3167549E-03)
number of electron 692.0000025 magnetization
augmentation part 29.5173720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
0.9817 1.7874
free energy = -0.142859670554E+04 energy without entropy= -0.142864689099E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1415652E-03 (-0.2016998E-03)
number of electron 692.0000025 magnetization
augmentation part 29.5182055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
2.1837 0.9606 0.9606
free energy = -0.142859656398E+04 energy without entropy= -0.142864659664E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1516564E-05 (-0.2963605E-04)
number of electron 692.0000025 magnetization
augmentation part 29.5163141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
2.3443 1.0744 1.0744 0.8883
free energy = -0.142859656549E+04 energy without entropy= -0.142864666781E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1085587E-05 (-0.5803590E-05)
number of electron 692.0000025 magnetization
augmentation part 29.5163141 magnetization
free energy = -0.142859656441E+04 energy without entropy= -0.142864668737E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.3053 7 -55.3201 8 -55.2044 9 -57.2485 10 -57.2638
11 -55.3673 12 -54.4428 13 -54.3246 14 -55.8735 15 -54.3787
16 -54.4959 17 -55.6917 18 -54.2655 19 -54.3685 20 -55.4152
21 -54.4228 22 -54.2615 23 -57.4284 24 -55.5424 25 -55.5385
26 -57.4759 27 -55.4418 28 -55.5490 29 -55.5132 30 -55.3619
31 -57.4114 32 -57.4590 33 -55.3394 34 -54.1392 35 -54.0898
36 -55.4577 37 -53.9033 38 -54.1615 39 -55.5933 40 -54.1636
41 -54.3339 42 -55.2891 43 -54.2867 44 -54.1460 45 -57.3238
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131 -77.3032 132 -76.0948 133 -75.9593 134 -75.5392 135 -75.7449
136 -77.1935 137 -75.8687 138 -76.0261 139 -76.0185 140 -75.8916
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191 -37.8214 192 -36.9174 193 -37.0991 194 -37.3549 195 -37.6262
196 -39.8571 197 -36.8473
E-fermi : -0.4185 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
9.144 -4.369 -0.454 -0.030 -0.319 -0.106 -0.003 -0.071
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3792.32373 114.46183 -2940.48241 -206.66471 2255.76084 1128.59015
Hartree 6016.30007 9683.59172 6540.50192 -327.49148 1152.82885 216.94282
E(xc) -2772.53471 -2774.39951 -2772.01463 0.99488 5.79313 4.88783
Local -10853.89203-18520.27621-12287.89339 560.63935 -3338.29171 -1266.60808
n-local -1260.31395 -1258.97204 -1257.89664 -8.15197 0.19698 -5.03346
augment 137.15008 139.41905 140.89119 -0.35917 2.29744 0.25058
Kinetic 11611.75915 11704.74542 11658.42942 -17.22681 -81.90429 -75.47133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0407468 -15.6153581 -22.6501587 1.7400856 -3.3187586 3.5585032
in kB -11.7658890 -10.1840889 -14.7720744 1.1348562 -2.1644417 2.3207994
external PRESSURE = -12.2406841 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.485E+02 -.133E+02 -.765E+02 0.520E+02 0.144E+02 0.788E+02 -.354E+01 -.113E+01 -.226E+01 0.568E-03 0.782E-03 0.111E-02
-.558E+02 0.704E+02 -.963E+02 0.563E+02 -.711E+02 0.969E+02 -.489E+00 0.628E+00 -.540E+00 0.657E-03 0.195E-03 0.189E-02
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-----------------------------------------------------------------------------------------------
0.862E+01 0.462E+01 0.594E+02 0.167E-11 -.206E-12 -.437E-12 -.860E+01 -.468E+01 -.594E+02 -.421E-01 0.141E-01 -.167E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60132 5.99160 11.92673 0.032289 0.033708 0.011898
0.29622 6.68988 12.52705 0.061532 -0.048515 0.085115
0.38685 7.96362 11.94953 -0.010202 0.002247 -0.007267
12.77764 8.07833 10.91464 0.044624 -0.029518 0.061269
1.31062 8.90495 12.39055 0.021174 -0.006132 0.026314
2.12098 8.48911 13.44343 -0.036345 0.043840 -0.059249
2.04403 7.20609 0.46344 0.027348 0.011016 0.036447
1.13603 6.25571 0.01203 -0.027087 0.015254 -0.033616
2.89476 7.17488 1.68402 -0.054046 0.056654 -0.037557
3.01436 9.31823 0.75182 -0.027271 -0.024111 -0.010104
3.65616 9.06994 3.12609 -0.105632 -0.107201 -0.033031
4.58946 10.09104 3.27190 0.074917 0.110932 0.016415
4.67688 10.80292 4.47158 -0.046303 -0.094776 -0.081775
3.82368 10.46684 5.51983 0.088412 0.128173 0.043157
2.89752 9.42830 5.38591 -0.071782 -0.107824 -0.069908
2.81292 8.72862 4.19354 0.041377 0.084296 0.054492
4.46547 12.26895 7.05019 -0.016372 0.034963 -0.025169
5.85309 12.37342 7.08349 0.035631 0.019163 0.006361
6.43571 0.03190 7.65933 -0.035269 -0.013390 0.006024
5.62652 1.03911 8.18889 0.033307 -0.006294 0.004613
4.23422 0.94267 8.11189 -0.047403 -0.036932 -0.005766
3.65832 13.29136 7.53996 0.055875 0.003033 0.002447
7.18068 2.06210 9.89088 -0.037207 0.056839 -0.018483
7.29769 3.43141 10.46473 0.051266 -0.003013 0.048469
6.33947 4.24642 9.85562 -0.000597 -0.048490 -0.020290
5.65608 3.44974 8.81245 0.047713 -0.021232 0.044187
6.13479 5.57521 10.21168 0.029749 0.040058 0.030316
7.00822 6.05740 11.18030 -0.048317 -0.001881 -0.042741
7.98614 5.24985 11.76535 0.015401 0.059518 0.023116
8.15602 3.90683 11.45182 -0.013139 -0.027372 -0.016889
8.83813 6.10399 12.62358 -0.061331 0.007886 -0.058863
7.19937 7.45023 11.66788 0.051070 -0.054325 0.009070
9.26082 8.56257 12.61731 0.014501 0.013721 -0.003989
10.26447 8.50643 0.05365 -0.081943 -0.077343 -0.010876
11.25332 9.47734 0.08301 0.062217 0.073951 0.017610
11.22682 10.53259 12.71292 -0.034335 0.009468 0.017918
10.19146 10.63382 11.78219 0.079431 0.056970 0.022866
9.21156 9.64971 11.72926 -0.040636 -0.057096 -0.008283
12.58128 11.97488 0.43354 -0.074276 -0.045881 -0.038994
0.44797 12.10602 0.80872 0.078316 0.044955 0.149022
0.76646 12.50176 2.11698 -0.057707 -0.027834 -0.063234
13.20711 12.79854 3.01290 0.076021 0.015786 0.093903
11.87628 12.77400 2.57866 -0.074940 -0.034894 -0.089411
11.55645 12.34821 1.30263 0.072550 0.051008 0.167571
12.55546 12.32022 5.31758 0.004767 0.023304 0.001401
12.61066 13.03441 6.60301 -0.086152 -0.049518 0.028579
0.19211 0.48295 6.53727 0.061857 0.074445 0.056546
0.67375 0.53665 5.10833 -0.081186 -0.066641 0.010417
0.61159 1.17168 7.67688 -0.086230 -0.067137 -0.003898
13.31659 0.96529 8.83204 0.080766 0.051440 -0.040227
12.15436 0.20185 8.80893 -0.070056 -0.063702 -0.038310
11.78948 12.89253 7.71397 0.058801 0.049103 0.004485
11.45914 0.30730 10.10885 0.019636 0.022326 0.014567
0.04734 1.49378 10.24988 -0.008143 -0.010432 0.016314
11.92424 1.47445 12.27808 0.094060 -0.000905 -0.056863
10.57704 1.48766 12.68104 -0.056805 0.025117 0.078666
10.21116 1.93057 0.41668 0.087888 -0.037038 -0.138953
11.18236 2.39397 1.30480 -0.088061 0.020257 0.033691
12.52528 2.36180 0.92841 0.081402 -0.041143 -0.129334
12.89873 1.89388 13.20575 -0.099069 0.016250 0.052451
9.78951 3.38412 3.07655 0.006784 -0.020581 0.134398
8.83939 4.03039 2.28185 0.031715 -0.015279 -0.147750
7.77388 4.71110 2.87180 -0.049827 0.032793 0.188554
7.64317 4.75500 4.26127 -0.017141 0.011090 -0.158415
8.58868 4.09212 5.05428 -0.024702 0.024952 0.105502
9.64902 3.40749 4.47586 0.046533 -0.024674 -0.175838
5.40876 5.37834 5.43476 0.055424 0.064894 0.013846
5.13605 6.51927 6.38690 -0.070782 -0.035708 0.020059
6.24455 7.37254 6.37691 0.034362 0.034152 0.009254
7.18574 6.88529 5.34354 0.010879 -0.005533 -0.012994
6.39149 8.45155 7.24784 -0.051576 -0.040639 -0.001206
5.32349 8.65874 8.11117 0.059090 0.018709 -0.030110
4.16958 7.87521 8.07101 -0.045090 -0.054768 -0.022896
4.04396 6.77216 7.22075 0.044542 0.029583 -0.004233
3.16785 8.49858 8.98511 -0.004506 0.012913 0.003183
5.12704 9.75701 9.08970 -0.039507 -0.003079 0.006244
3.06435 10.78811 10.06552 0.008118 0.028876 0.008818
1.70039 10.94457 9.79507 -0.003694 -0.020034 -0.010995
1.03000 12.11308 10.14775 0.022295 0.004468 0.006161
1.73279 13.19311 10.68986 -0.021139 -0.022019 -0.029018
3.06210 12.99481 11.07868 -0.002391 0.013853 0.000136
3.72054 11.79809 10.79319 -0.015112 -0.035597 -0.024365
1.48931 3.64893 10.10132 0.159821 0.005936 0.103701
0.09209 3.07126 10.25348 -0.021722 -0.046335 0.018877
12.56777 3.59638 9.26497 0.061800 0.060971 -0.113761
12.96772 4.30713 8.18180 -0.122714 -0.036637 0.085537
0.90451 4.52962 7.90840 0.065928 0.017526 -0.022391
1.86056 4.18957 8.80387 -0.125837 -0.019850 -0.042390
11.08018 5.87238 7.96161 0.009234 0.063637 0.003130
10.86990 6.99957 7.04539 0.089692 -0.132573 -0.030165
11.51470 6.71072 5.83450 0.010039 0.009349 -0.021229
12.30366 5.46674 6.02516 -0.145401 0.116622 0.119223
11.39087 7.53562 4.71824 0.034188 -0.065884 -0.009590
10.63346 8.68055 4.92957 -0.067358 0.106557 0.015443
10.11085 9.01615 6.17952 0.008902 -0.026579 0.029713
10.18937 8.18179 7.28281 -0.055465 0.067271 0.042102
9.33527 10.26413 6.05264 0.068694 -0.089018 -0.089314
10.09944 9.66599 3.94971 -0.016400 -0.050616 0.395489
8.61543 11.69516 4.16846 -0.029535 -0.043466 -0.062080
7.82345 11.58410 3.01975 0.052662 -0.026733 0.068500
7.03113 12.65424 2.60878 -0.059998 0.021642 -0.076141
7.02928 0.37099 3.35303 0.078363 -0.006563 0.063824
7.86699 0.49497 4.47006 -0.083104 0.023192 -0.096156
8.65963 12.90558 4.86970 0.026174 0.013078 0.061410
5.58190 1.72966 1.94863 0.156646 -0.112399 -0.017234
4.39621 2.45611 2.05277 -0.131478 0.080726 0.007924
3.75264 2.86856 0.88831 0.132922 -0.081227 -0.026809
4.28024 2.54873 13.17038 -0.147735 0.088427 0.065364
5.46157 1.81876 13.09073 0.141963 -0.088760 -0.011806
6.13478 1.41402 0.70518 -0.103008 0.053650 -0.001920
12.06425 6.88332 11.00905 -0.032593 -0.009700 -0.025012
3.39103 8.49441 1.84851 -0.002565 0.021233 0.012770
6.18845 2.14903 8.87951 -0.023542 0.007583 -0.012921
8.40123 7.44184 12.42213 -0.003612 -0.004937 -0.007053
13.38537 13.01624 4.41801 -0.001347 0.021557 -0.001399
12.28244 1.05434 10.95541 -0.011976 0.014890 -0.030548
6.71855 5.63316 4.92071 -0.012956 0.015119 0.038758
3.76955 9.66508 9.52537 -0.011243 -0.005212 -0.017109
12.04825 5.03546 7.37208 0.019503 0.007234 0.004617
9.30871 10.57764 4.69122 0.009141 -0.011944 -0.002360
3.78691 11.09526 6.74110 -0.036758 -0.004516 0.041170
12.17490 4.87133 12.17210 -0.018607 -0.073820 0.015705
12.53403 8.98177 10.12898 -0.001456 0.068056 -0.045539
3.09561 6.24406 2.44663 0.012698 -0.087394 0.069530
3.32369 10.48983 0.60931 0.019799 0.062485 0.005598
12.25467 11.47903 12.71603 0.003077 -0.006840 -0.071069
7.76213 1.04814 10.23133 0.050761 -0.087585 0.043714
4.80284 3.82542 8.02199 -0.068784 0.047689 -0.063261
9.75465 5.74407 13.34251 0.067837 -0.041458 0.059134
6.48722 8.41936 11.45870 -0.049733 0.067996 -0.027251
10.93316 2.76715 2.62021 0.022443 -0.004510 0.020977
11.94768 11.28635 5.07632 -0.030734 -0.021205 0.009313
1.50144 1.27143 4.60526 0.072547 0.060756 -0.016343
10.35105 13.31410 10.36149 -0.009516 -0.011192 -0.010959
2.25428 3.72089 11.07220 -0.059151 -0.018043 -0.068718
1.23104 1.01158 10.89059 0.022723 0.027684 -0.002086
4.71004 4.43091 5.14532 -0.057903 -0.055307 -0.004938
8.17973 7.44400 4.90053 -0.007768 0.016850 0.015319
2.02912 8.09913 9.19924 0.009356 -0.014272 -0.007866
5.93786 10.59623 9.43390 0.035379 0.012702 -0.011935
6.20200 1.44022 3.15193 -0.014343 0.056356 0.049859
10.53005 5.66963 9.04103 -0.055503 -0.010286 0.119404
13.05128 4.90655 5.24896 0.192010 -0.148943 -0.180452
8.78258 10.88033 6.95619 -0.125614 0.139955 0.193435
10.24085 9.68483 2.74822 0.073092 -0.005235 -0.516332
1.35159 9.91137 11.98003 0.020439 0.011742 0.011868
1.04064 5.26992 0.46616 -0.012396 -0.026529 0.006714
5.22503 10.36276 2.43258 0.015017 0.013120 -0.016651
5.38381 11.62226 4.56651 0.053656 0.049223 0.005123
2.22084 9.20940 6.21213 -0.006574 -0.007787 0.004403
2.07415 7.93845 4.08019 -0.052556 -0.047381 -0.011023
6.49647 11.56845 6.73525 0.008332 0.006110 -0.001557
7.51894 0.08807 7.74554 0.023828 -0.001078 0.008644
3.60911 1.72407 8.53835 0.003234 -0.007548 0.001633
2.58098 13.14998 7.53263 -0.013256 0.003623 0.000526
5.37346 6.19318 9.74016 -0.013030 0.027785 -0.010565
8.93409 3.30028 11.91465 0.001706 -0.022178 0.000002
10.28667 7.69824 0.77590 -0.002676 -0.016375 0.012732
12.02799 9.43356 0.84630 0.010461 -0.004518 0.023799
10.14714 11.48134 11.10154 0.009814 0.013693 -0.010117
8.40930 9.73796 10.99741 0.009725 0.000812 -0.009191
1.24442 11.84935 0.11112 0.025573 -0.002559 0.003690
1.80796 12.53549 2.43165 0.063150 0.000955 0.025395
11.07856 13.06498 3.25878 -0.048752 0.012317 0.036997
10.51905 12.27896 0.98547 -0.064591 0.001604 -0.010892
1.47356 1.83390 7.64667 0.047780 0.030744 -0.004601
10.92747 12.22508 7.74554 -0.026406 -0.019758 -0.003386
9.80998 1.11723 12.00521 -0.039148 -0.018795 -0.023885
9.16531 1.89080 0.71214 -0.069921 -0.006383 0.005997
13.28435 2.67912 1.64466 0.017621 -0.000409 0.001041
0.48461 1.85768 12.95251 0.065526 -0.001350 -0.017637
8.97013 4.06709 1.20317 -0.017738 0.008531 0.001216
7.05862 5.24361 2.24723 -0.054370 0.042271 -0.042929
8.49884 4.13938 6.14258 0.011410 -0.007803 -0.011477
10.39521 2.90436 5.08978 0.044264 -0.028135 0.023229
7.26439 9.10180 7.25655 0.036280 0.027360 -0.002632
3.14928 6.15495 7.20345 -0.023480 -0.015354 -0.002171
1.12541 10.14489 9.33565 -0.004904 -0.006542 -0.002174
13.43161 12.13652 9.98638 -0.006146 -0.003351 -0.006343
3.59039 0.32591 11.59621 -0.001378 -0.012261 -0.008274
4.75951 11.68013 11.08730 0.013676 -0.006857 -0.000098
13.23034 3.36631 11.26457 0.001737 0.007839 -0.012617
11.51305 3.42799 9.46745 -0.067668 -0.005065 0.010981
1.17801 5.00509 6.96677 0.012452 0.007016 -0.023446
2.91064 4.40363 8.62342 0.080079 0.013018 -0.003959
11.82354 7.28845 3.74923 0.019247 -0.029354 -0.020947
9.74121 8.42543 8.24609 -0.016192 0.023740 0.002991
7.80307 10.64802 2.46433 -0.001531 -0.035481 -0.009601
6.37740 12.54076 1.74477 0.011565 -0.010337 0.001074
7.85305 1.42913 5.02528 -0.003099 0.044385 0.016011
9.28956 12.99934 5.75233 -0.010006 0.006879 0.000321
4.00684 2.70309 3.04077 -0.002793 0.007444 0.027447
2.83520 3.44813 0.96469 -0.084628 0.062018 0.015562
5.88004 1.54268 12.12266 0.006700 -0.002587 -0.006513
7.06898 0.86524 0.62723 0.081744 -0.051288 -0.003788
11.28098 6.63175 10.39638 0.028229 -0.001864 0.009950
3.76210 2.87473 12.27131 -0.022274 0.005521 -0.027245
-----------------------------------------------------------------------------------
total drift: -0.023038 -0.042635 0.049651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5965644085 eV
energy without entropy= -1428.6466873675 energy(sigma->0) = -1428.61327206
d Force =-0.2049445E-02[-0.287E-01, 0.246E-01] d Energy =-0.1840056E-02-0.209E-03
d Force =-0.3949622E+02[-0.396E+02,-0.394E+02] d Ewald =-0.3949610E+02-0.127E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.001840 1 .order 0.002049 -0.024584 0.028683
(g-gl).g = 0.422E-01 g.g = 0.426E-01 gl.gl = 0.480E-01
g(Force) = 0.426E-01 g(Stress)= 0.000E+00 ortho = 0.207E-04
gamma = 0.87937
trial = 0.57727
opt step = 0.26981 (harmonic = 0.26642) maximal distance =0.00478604
next E = -1428.604171 (d E = -0.00577)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.6105961E-02 (-0.9967413E-01)
number of electron 692.0000026 magnetization
augmentation part 29.4975032 magnetization
free energy = -0.142860267145E+04 energy without entropy= -0.142865256413E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1828900E-02 (-0.2779504E-02)
number of electron 692.0000026 magnetization
augmentation part 29.4993232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
0.9257
free energy = -0.142860450036E+04 energy without entropy= -0.142865439955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.3019146E-03 (-0.8993327E-04)
number of electron 692.0000026 magnetization
augmentation part 29.4968976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
0.9811 1.7676
free energy = -0.142860419844E+04 energy without entropy= -0.142865416056E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.4093767E-04 (-0.5993995E-04)
number of electron 692.0000026 magnetization
augmentation part 29.4962755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
2.1726 0.9564 0.9564
free energy = -0.142860415750E+04 energy without entropy= -0.142865421627E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1069318E-05 (-0.8675848E-05)
number of electron 692.0000026 magnetization
augmentation part 29.4962755 magnetization
free energy = -0.142860415857E+04 energy without entropy= -0.142865420606E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1541 2 -55.2411 3 -55.2616 4 -57.1798 5 -55.1056
6 -55.3095 7 -55.3247 8 -55.2078 9 -57.2467 10 -57.2663
11 -55.3653 12 -54.4437 13 -54.3241 14 -55.8745 15 -54.3780
16 -54.4945 17 -55.6925 18 -54.2681 19 -54.3701 20 -55.4174
21 -54.4245 22 -54.2632 23 -57.4305 24 -55.5455 25 -55.5425
26 -57.4776 27 -55.4446 28 -55.5513 29 -55.5164 30 -55.3651
31 -57.4109 32 -57.4596 33 -55.3424 34 -54.1429 35 -54.0944
36 -55.4575 37 -53.9068 38 -54.1654 39 -55.5939 40 -54.1626
41 -54.3327 42 -55.2880 43 -54.2874 44 -54.1449 45 -57.3249
46 -55.3567 47 -55.4383 48 -57.3224 49 -55.3014 50 -55.5058
51 -55.2791 52 -55.2226 53 -56.9637 54 -57.5153 55 -55.4001
56 -54.2296 57 -54.3119 58 -55.7200 59 -54.1991 60 -54.2977
61 -56.0012 62 -54.4011 63 -54.5779 64 -55.4271 65 -54.6864
66 -54.5326 67 -57.2330 68 -55.4086 69 -55.4098 70 -57.2956
71 -55.2481 72 -55.3535 73 -55.3991 74 -55.3287 75 -57.3355
76 -57.1862 77 -55.3210 78 -54.1799 79 -54.2328 80 -55.7599
81 -54.1490 82 -54.2025 83 -56.4564 84 -55.0405 85 -55.0388
86 -56.0558 87 -55.1945 88 -54.6329 89 -57.8720 90 -55.6078
91 -55.6143 92 -57.7269 93 -55.4218 94 -55.4470 95 -55.4303
96 -55.4106 97 -57.3567 98 -57.3053 99 -55.4721 100 -54.5636
101 -54.4520 102 -55.8875 103 -54.3383 104 -54.5408 105 -55.4930
106 -53.8179 107 -53.8769 108 -53.6834 109 -54.0064 110 -54.0725
111 -70.2843 112 -70.6191 113 -70.9129 114 -70.8764 115 -70.6947
116 -70.5642 117 -70.6017 118 -70.6991 119 -71.1928 120 -70.8118
121 -77.2572 122 -75.8440 123 -75.8201 124 -75.9436 125 -76.0001
126 -76.8764 127 -76.1009 128 -76.1961 129 -76.1496 130 -76.1628
131 -77.3016 132 -76.0936 133 -75.9524 134 -75.5373 135 -75.7559
136 -77.1944 137 -75.8609 138 -76.0258 139 -76.0185 140 -75.8892
141 -77.1512 142 -76.6880 143 -76.4514 144 -76.0706 145 -75.9973
146 -37.9528 147 -38.1053 148 -37.6234 149 -37.6401 150 -37.7540
151 -37.7653 152 -37.4878 153 -37.5184 154 -37.7555 155 -37.6588
156 -38.4147 157 -38.2186 158 -37.2974 159 -37.4289 160 -36.9719
161 -37.2944 162 -37.3463 163 -37.4332 164 -37.5886 165 -37.4560
166 -38.2877 167 -38.1151 168 -37.2626 169 -37.7319 170 -37.4212
171 -37.4444 172 -37.6273 173 -37.7365 174 -38.0397 175 -37.8786
176 -38.1804 177 -38.2689 178 -37.2743 179 -37.6832 180 -37.3819
181 -37.2103 182 -37.8856 183 -38.1180 184 -38.1967 185 -37.7604
186 -38.3303 187 -38.3634 188 -37.7161 189 -37.7590 190 -37.6171
191 -37.8259 192 -36.9094 193 -37.0715 194 -37.3540 195 -37.6020
196 -39.8620 197 -36.8391
E-fermi : -0.4160 XC(G=0): -7.3494 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9857 2.00000
2 -22.6655 2.00000
3 -22.6414 2.00000
4 -22.6281 2.00000
5 -22.5932 2.00000
6 -22.5795 2.00000
7 -22.5640 2.00000
8 -22.5457 2.00000
9 -22.4696 2.00000
10 -22.4406 2.00000
11 -22.4011 2.00000
12 -22.3912 2.00000
13 -22.3512 2.00000
14 -22.2875 2.00000
15 -22.2303 2.00000
16 -22.1080 2.00000
17 -22.0928 2.00000
18 -21.9942 2.00000
19 -21.9382 2.00000
20 -21.8946 2.00000
21 -21.8847 2.00000
22 -21.8683 2.00000
23 -21.7931 2.00000
24 -21.7449 2.00000
25 -21.4852 2.00000
26 -20.2680 2.00000
27 -19.9452 2.00000
28 -19.8839 2.00000
29 -19.8811 2.00000
30 -19.7378 2.00000
31 -19.7101 2.00000
32 -19.6961 2.00000
33 -19.6840 2.00000
34 -19.6404 2.00000
35 -19.3841 2.00000
36 -18.1648 2.00000
37 -18.1002 2.00000
38 -17.9460 2.00000
39 -17.9247 2.00000
40 -17.7382 2.00000
41 -17.2824 2.00000
42 -17.1300 2.00000
43 -17.1137 2.00000
44 -16.9798 2.00000
45 -16.9019 2.00000
46 -16.8378 2.00000
47 -16.7627 2.00000
48 -16.6881 2.00000
49 -16.5929 2.00000
50 -16.4207 2.00000
51 -16.0218 2.00000
52 -15.9532 2.00000
53 -15.8570 2.00000
54 -15.7478 2.00000
55 -15.6185 2.00000
56 -15.3487 2.00000
57 -15.2713 2.00000
58 -15.2484 2.00000
59 -15.0589 2.00000
60 -14.9871 2.00000
61 -14.9677 2.00000
62 -14.7810 2.00000
63 -14.7533 2.00000
64 -14.7212 2.00000
65 -14.4182 2.00000
66 -14.3428 2.00000
67 -14.2949 2.00000
68 -14.2118 2.00000
69 -14.2012 2.00000
70 -14.1739 2.00000
71 -14.0841 2.00000
72 -14.0215 2.00000
73 -13.9829 2.00000
74 -13.9685 2.00000
75 -13.9323 2.00000
76 -13.8745 2.00000
77 -13.7197 2.00000
78 -13.6590 2.00000
79 -13.4982 2.00000
80 -13.3964 2.00000
81 -13.0354 2.00000
82 -12.9181 2.00000
83 -12.8719 2.00000
84 -12.7791 2.00000
85 -12.6588 2.00000
86 -12.5491 2.00000
87 -12.5379 2.00000
88 -12.5093 2.00000
89 -12.4429 2.00000
90 -12.2851 2.00000
91 -12.1623 2.00000
92 -11.9891 2.00000
93 -11.9601 2.00000
94 -11.7299 2.00000
95 -11.6923 2.00000
96 -11.6138 2.00000
97 -11.4639 2.00000
98 -11.4488 2.00000
99 -11.3323 2.00000
100 -11.2060 2.00000
101 -11.1544 2.00000
102 -11.0767 2.00000
103 -11.0417 2.00000
104 -10.9893 2.00000
105 -10.9709 2.00000
106 -10.8899 2.00000
107 -10.8319 2.00000
108 -10.6877 2.00000
109 -10.6513 2.00000
110 -10.5730 2.00000
111 -10.5504 2.00000
112 -10.5296 2.00000
113 -10.4208 2.00000
114 -10.3748 2.00000
115 -10.3329 2.00000
116 -10.2728 2.00000
117 -10.2638 2.00000
118 -10.2033 2.00000
119 -10.1894 2.00000
120 -10.0980 2.00000
121 -10.0610 2.00000
122 -10.0029 2.00000
123 -9.9237 2.00000
124 -9.8048 2.00000
125 -9.7100 2.00000
126 -9.5740 2.00000
127 -9.4771 2.00000
128 -9.4170 2.00000
129 -9.3349 2.00000
130 -9.2223 2.00000
131 -9.1713 2.00000
132 -9.1144 2.00000
133 -9.0954 2.00000
134 -9.0409 2.00000
135 -8.9511 2.00000
136 -8.8664 2.00000
137 -8.8158 2.00000
138 -8.8019 2.00000
139 -8.7926 2.00000
140 -8.7122 2.00000
141 -8.6958 2.00000
142 -8.4675 2.00000
143 -8.4008 2.00000
144 -8.3466 2.00000
145 -8.2808 2.00000
146 -8.1369 2.00000
147 -8.0991 2.00000
148 -8.0774 2.00000
149 -8.0123 2.00000
150 -7.8995 2.00000
151 -7.8589 2.00000
152 -7.8399 2.00000
153 -7.7901 2.00000
154 -7.7774 2.00000
155 -7.7011 2.00000
156 -7.6616 2.00000
157 -7.6165 2.00000
158 -7.5710 2.00000
159 -7.5224 2.00000
160 -7.4190 2.00000
161 -7.3895 2.00000
162 -7.3442 2.00000
163 -7.2975 2.00000
164 -7.2164 2.00000
165 -7.1956 2.00000
166 -7.1623 2.00000
167 -7.1381 2.00000
168 -7.1226 2.00000
169 -7.1128 2.00000
170 -7.0979 2.00000
171 -7.0542 2.00000
172 -7.0330 2.00000
173 -7.0201 2.00000
174 -6.9914 2.00000
175 -6.9631 2.00000
176 -6.9378 2.00000
177 -6.9055 2.00000
178 -6.8824 2.00000
179 -6.8519 2.00000
180 -6.8165 2.00000
181 -6.8088 2.00000
182 -6.7924 2.00000
183 -6.7462 2.00000
184 -6.7366 2.00000
185 -6.6903 2.00000
186 -6.6869 2.00000
187 -6.6597 2.00000
188 -6.6387 2.00000
189 -6.5904 2.00000
190 -6.5713 2.00000
191 -6.5252 2.00000
192 -6.4802 2.00000
193 -6.4611 2.00000
194 -6.4431 2.00000
195 -6.3997 2.00000
196 -6.3826 2.00000
197 -6.3777 2.00000
198 -6.3555 2.00000
199 -6.3331 2.00000
200 -6.2927 2.00000
201 -6.2689 2.00000
202 -6.2277 2.00000
203 -6.1956 2.00000
204 -6.1817 2.00000
205 -6.1459 2.00000
206 -6.1259 2.00000
207 -6.1041 2.00000
208 -6.0948 2.00000
209 -6.0472 2.00000
210 -6.0274 2.00000
211 -6.0035 2.00000
212 -5.9923 2.00000
213 -5.9501 2.00000
214 -5.9420 2.00000
215 -5.9151 2.00000
216 -5.9051 2.00000
217 -5.8908 2.00000
218 -5.8691 2.00000
219 -5.8496 2.00000
220 -5.8261 2.00000
221 -5.7987 2.00000
222 -5.7692 2.00000
223 -5.7524 2.00000
224 -5.7128 2.00000
225 -5.6922 2.00000
226 -5.6812 2.00000
227 -5.6396 2.00000
228 -5.6164 2.00000
229 -5.5776 2.00000
230 -5.5537 2.00000
231 -5.5308 2.00000
232 -5.5250 2.00000
233 -5.5182 2.00000
234 -5.4609 2.00000
235 -5.4498 2.00000
236 -5.4006 2.00000
237 -5.3786 2.00000
238 -5.3582 2.00000
239 -5.3294 2.00000
240 -5.3074 2.00000
241 -5.2844 2.00000
242 -5.2560 2.00000
243 -5.2456 2.00000
244 -5.2111 2.00000
245 -5.1968 2.00000
246 -5.1811 2.00000
247 -5.1162 2.00000
248 -5.1034 2.00000
249 -5.0918 2.00000
250 -5.0802 2.00000
251 -5.0567 2.00000
252 -5.0143 2.00000
253 -4.9794 2.00000
254 -4.9644 2.00000
255 -4.9368 2.00000
256 -4.9206 2.00000
257 -4.8543 2.00000
258 -4.8405 2.00000
259 -4.8139 2.00000
260 -4.7792 2.00000
261 -4.7659 2.00000
262 -4.7396 2.00000
263 -4.6927 2.00000
264 -4.6397 2.00000
265 -4.6316 2.00000
266 -4.5636 2.00000
267 -4.4894 2.00000
268 -4.3978 2.00000
269 -4.3513 2.00000
270 -4.3170 2.00000
271 -4.2929 2.00000
272 -4.1485 2.00000
273 -4.1411 2.00000
274 -4.1126 2.00000
275 -4.0817 2.00000
276 -3.9900 2.00000
277 -3.9873 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3803.86845 103.48546 -2939.02488 -203.40933 2256.28993 1127.48867
Hartree 6010.49764 9675.82207 6534.93258 -325.60395 1152.83198 214.87936
E(xc) -2772.07703 -2773.93791 -2771.49872 0.99929 5.79449 4.89102
Local -10838.62954-18502.68853-12282.40929 555.77122 -3338.64092 -1263.03424
n-local -1259.62817 -1258.29931 -1256.90112 -8.17574 0.16498 -5.06941
augment 137.16990 139.43361 140.85692 -0.36105 2.29849 0.25126
Kinetic 11610.33589 11703.18448 11653.03370 -17.20707 -81.85132 -75.65160
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3853762 -17.1857346 -25.1964261 2.0133671 -3.1123689 3.7550482
in kB -13.2950191 -11.2082636 -16.4327095 1.3130861 -2.0298377 2.4489829
external PRESSURE = -13.6453307 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.276E+02 -.340E+02 -.468E+02 0.309E+02 0.345E+02 0.516E+02 -.333E+01 -.491E+00 -.477E+01 0.887E-04 0.238E-03 0.180E-03
0.380E+02 -.161E+02 -.448E+02 -.401E+02 0.174E+02 0.501E+02 0.209E+01 -.135E+01 -.534E+01 0.343E-03 -.612E-04 0.318E-03
0.442E+02 -.294E+02 -.179E+02 -.490E+02 0.325E+02 0.183E+02 0.485E+01 -.309E+01 -.429E+00 -.375E-03 0.315E-03 -.472E-03
-.145E+02 0.259E+02 0.251E+02 0.167E+02 -.274E+02 -.302E+02 -.220E+01 0.150E+01 0.507E+01 0.167E-03 -.826E-04 -.702E-03
-.399E+02 0.359E+02 0.208E+02 0.449E+02 -.388E+02 -.213E+02 -.496E+01 0.293E+01 0.477E+00 0.484E-03 -.364E-03 0.383E-04
0.564E+02 0.262E+01 0.321E+02 -.620E+02 -.446E+01 -.364E+02 0.557E+01 0.183E+01 0.433E+01 0.419E-03 0.220E-03 0.190E-03
0.964E+01 -.183E+02 0.179E+02 -.125E+02 0.201E+02 -.227E+02 0.288E+01 -.182E+01 0.486E+01 -.280E-03 0.185E-03 -.852E-03
-----------------------------------------------------------------------------------------------
0.844E+01 0.461E+01 0.601E+02 -.572E-12 -.274E-12 -.711E-14 -.849E+01 -.465E+01 -.601E+02 0.185E-01 -.675E-02 0.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60116 5.99197 11.92644 0.017082 -0.007488 0.020278
0.29648 6.68956 12.52729 0.025271 -0.014580 0.034869
0.38608 7.96365 11.94857 0.010433 -0.001570 0.015429
12.77693 8.07860 10.91379 0.022043 0.008401 0.016394
1.31011 8.90517 12.38985 0.007487 0.000708 0.009481
2.12049 8.48927 13.44242 -0.012046 0.020303 -0.016577
2.04475 7.20595 0.46382 -0.009684 0.008006 -0.005022
1.13595 6.25551 0.01171 0.005584 -0.000641 0.011174
2.89550 7.17441 1.68384 -0.028749 0.007974 0.020747
3.01451 9.31799 0.75077 -0.014157 0.005479 0.004495
3.65658 9.06852 3.12584 -0.039175 -0.020921 -0.007207
4.59097 10.09184 3.27153 -0.001516 0.014987 -0.014424
4.67645 10.80225 4.47143 0.003173 -0.016138 -0.035217
3.82403 10.46772 5.52156 0.024090 0.032537 -0.011352
2.89641 9.42752 5.38678 -0.008381 -0.022200 -0.028700
2.81352 8.72906 4.19455 -0.005594 0.012162 -0.002643
4.46533 12.26948 7.05086 -0.002511 0.001539 -0.032397
5.85344 12.37327 7.08332 0.004051 0.004118 0.002512
6.43543 0.03167 7.65889 -0.006488 -0.000771 0.012275
5.62646 1.03891 8.18831 0.007007 0.003119 0.012011
4.23349 0.94292 8.11165 -0.003248 -0.021119 0.001849
3.65840 13.29187 7.53994 0.021675 -0.015138 -0.001519
7.18066 2.06246 9.89075 -0.003365 -0.000283 0.000386
7.29808 3.43153 10.46520 0.021254 -0.006270 0.017681
6.33899 4.24581 9.85516 0.011731 -0.008957 0.006500
5.65550 3.44957 8.81192 0.001451 -0.005716 -0.002925
6.13452 5.57544 10.21187 0.006741 0.006496 -0.003961
7.00766 6.05717 11.18021 -0.011243 0.013443 -0.010152
7.98664 5.25059 11.76608 -0.003615 0.010872 -0.005923
8.15641 3.90681 11.45218 0.000072 -0.005132 0.001905
8.83850 6.10433 12.62390 -0.001623 -0.005124 -0.009274
7.19944 7.44996 11.66819 0.013463 -0.006470 -0.004536
9.26156 8.56335 12.61756 -0.023286 -0.026080 -0.011360
10.26441 8.50541 0.05422 -0.020514 -0.016162 -0.004109
11.25455 9.47757 0.08345 0.003338 0.011845 0.012203
11.22592 10.53141 12.71204 0.015493 0.049907 0.026432
10.19117 10.63451 11.78163 0.025745 0.014634 0.007118
9.21030 9.64954 11.72869 0.008778 -0.007623 -0.002853
12.58068 11.97429 0.43121 -0.012766 -0.012879 0.030466
0.44893 12.10611 0.80824 0.008153 0.012106 0.047441
0.76643 12.50171 2.11503 -0.011220 -0.001207 0.038786
13.20756 12.79924 3.01244 0.027418 0.000787 0.052747
11.87505 12.77423 2.57775 0.000830 -0.010197 0.006570
11.55675 12.34837 1.30286 0.007149 0.015337 0.055478
12.55612 12.31986 5.31748 -0.014348 0.004478 -0.000293
12.61040 13.03359 6.60315 -0.032593 -0.004512 0.016989
0.19281 0.48328 6.53766 0.006707 0.017275 0.017988
0.67391 0.53629 5.10796 -0.024800 -0.013622 -0.010191
0.61102 1.17153 7.67705 -0.008120 -0.009473 -0.002706
13.31692 0.96588 8.83208 0.018684 0.012820 -0.010557
12.15349 0.20163 8.80894 -0.008697 -0.019441 -0.022366
11.78946 12.89250 7.71413 0.008723 0.007581 -0.001505
11.45918 0.30732 10.10927 0.000542 0.007223 0.003572
0.04740 1.49339 10.25098 -0.005119 0.007907 -0.002793
11.92471 1.47452 12.27861 0.025875 -0.006987 -0.047866
10.57583 1.48790 12.68178 0.012360 -0.006087 -0.017275
10.21179 1.93042 0.41612 0.008162 -0.008223 -0.034174
11.18201 2.39431 1.30630 -0.024072 0.005946 -0.015048
12.52639 2.36197 0.92862 0.006823 -0.014688 -0.041836
12.89824 1.89426 13.20703 -0.014772 -0.007339 -0.022293
9.78867 3.38467 3.07854 0.034172 -0.031040 -0.007770
8.83987 4.03001 2.27902 0.001713 0.000959 -0.027485
7.77355 4.71101 2.87204 -0.012961 0.014326 0.038870
7.64394 4.75388 4.25968 -0.040179 0.037012 -0.004016
8.58825 4.09218 5.05737 0.003878 0.005296 -0.003292
9.64902 3.40731 4.47632 0.023477 -0.011632 -0.053012
5.40913 5.37853 5.43447 0.014762 0.013518 0.001518
5.13550 6.51916 6.38677 -0.018950 -0.015310 0.008521
6.24497 7.37281 6.37675 -0.000778 0.005061 0.006910
7.18612 6.88515 5.34320 0.009394 -0.005107 -0.010147
6.39111 8.45134 7.24804 0.000492 -0.005385 -0.004668
5.32377 8.65920 8.11154 0.015373 -0.003509 -0.021340
4.16938 7.87489 8.07146 -0.018304 -0.017615 -0.012592
4.04414 6.77232 7.22087 0.002981 0.003269 -0.003020
3.16762 8.49889 8.98574 0.000188 0.000778 -0.007986
5.12673 9.75736 9.09041 -0.014049 0.006065 0.003374
3.06407 10.78895 10.06623 0.001580 -0.008334 -0.014497
1.69988 10.94450 9.79489 0.012474 -0.013436 -0.003786
1.03012 12.11316 10.14777 0.001891 0.002531 0.001957
1.73298 13.19307 10.69011 -0.015338 -0.011379 -0.021201
3.06234 12.99545 11.07901 -0.003875 -0.006944 -0.006610
3.72048 11.79819 10.79344 -0.001116 -0.007763 -0.007572
1.49089 3.64867 10.10269 0.035674 -0.008890 0.052956
0.09151 3.07101 10.25597 0.021198 -0.043343 -0.072628
12.56831 3.59618 9.26437 0.001289 0.021050 -0.029882
12.96658 4.30696 8.18216 -0.014308 -0.006850 0.024736
0.90576 4.53034 7.90718 -0.034999 0.000421 -0.002633
1.85959 4.18925 8.80363 -0.019389 -0.004152 -0.031756
11.07957 5.87210 7.96296 -0.008423 0.030384 0.045049
10.87056 6.99842 7.04579 0.019444 -0.028662 -0.007347
11.51461 6.71146 5.83378 0.022921 -0.021285 -0.012140
12.30318 5.46755 6.02426 -0.014787 0.004194 0.022142
11.39148 7.53552 4.71661 0.003200 -0.011743 -0.007705
10.63320 8.68179 4.92913 -0.017121 0.023966 0.003657
10.11126 9.01569 6.18028 -0.012670 0.007509 0.024595
10.18886 8.18222 7.28466 -0.012713 -0.002942 0.017296
9.33554 10.26404 6.05315 -0.002038 -0.014197 0.028144
10.09957 9.66634 3.94959 0.008466 -0.024988 0.041542
8.61541 11.69532 4.16759 -0.006699 -0.019323 -0.008337
7.82359 11.58393 3.01933 0.006948 -0.013322 0.017613
7.02974 12.65444 2.60716 -0.002122 -0.004890 -0.012362
7.03026 0.37007 3.35442 -0.004717 0.027731 -0.017506
7.86726 0.49494 4.47013 -0.029858 0.018017 -0.026376
8.66103 12.90555 4.87097 -0.012722 0.013399 0.010895
5.58293 1.72927 1.94970 0.034036 -0.036763 -0.018131
4.39465 2.45696 2.05396 -0.011381 0.007727 0.008574
3.75371 2.86782 0.88791 0.012470 -0.005203 -0.000349
4.27905 2.54956 13.16958 -0.032288 0.017038 0.005667
5.46287 1.81808 13.08898 0.022567 -0.016825 0.004782
6.13386 1.41477 0.70498 -0.005423 -0.003721 -0.002555
12.06322 6.88328 11.00819 0.011414 0.013020 0.002394
3.39296 8.49348 1.84793 -0.029846 0.021872 -0.001767
6.18815 2.14897 8.87910 -0.015937 0.009143 -0.006838
8.40149 7.44183 12.42249 -0.003487 0.005203 -0.009414
13.38609 13.01579 4.41779 -0.001495 0.026094 -0.003199
12.28245 1.05381 10.95562 -0.004245 0.025473 0.000464
6.71871 5.63291 4.92088 0.000483 0.004900 0.013311
3.76943 9.66530 9.52609 -0.014424 0.002898 -0.013210
12.04802 5.03550 7.37253 0.004517 0.020894 -0.021386
9.30907 10.57783 4.69122 0.011699 -0.021299 -0.016804
3.78607 11.09451 6.74278 -0.006874 0.038893 0.044177
12.17510 4.87116 12.17244 -0.009754 -0.036289 0.005232
12.53317 8.98305 10.12751 0.015641 0.002363 0.010615
3.09651 6.24328 2.44805 -0.008078 -0.022205 0.004895
3.32348 10.49017 0.60896 0.012317 0.024636 0.009067
12.25517 11.47862 12.71372 -0.018967 -0.019917 -0.043815
7.76285 1.04792 10.23158 0.012591 -0.030156 0.019203
4.80132 3.82525 8.02055 -0.002404 0.022246 -0.001238
9.75607 5.74410 13.34353 -0.001972 -0.017931 0.004202
6.48656 8.41956 11.45870 -0.009518 0.019356 -0.012947
10.93428 2.76743 2.62150 -0.019579 0.009482 0.031611
11.94779 11.28607 5.07589 -0.019533 -0.006843 0.012449
1.50188 1.27186 4.60380 0.016254 0.011326 0.020881
10.35086 13.31404 10.36182 -0.003632 -0.005748 -0.009938
2.25331 3.72056 11.07389 0.002924 -0.003947 -0.035451
1.23144 1.01166 10.89161 0.014195 0.018029 -0.008776
4.71012 4.43024 5.14487 -0.022808 -0.006688 0.009159
8.18020 7.44355 4.89987 -0.009456 0.016298 0.017281
2.02882 8.09927 9.19920 0.009549 -0.009974 -0.004106
5.93813 10.59663 9.43438 0.015911 -0.001373 -0.015697
6.20105 1.44075 3.15372 0.032976 0.005504 0.046593
10.52869 5.66857 9.04352 -0.007977 0.012459 0.018683
13.05279 4.90617 5.24632 0.047672 -0.044301 -0.028121
8.78178 10.88075 6.95917 -0.038739 0.047958 0.039502
10.24119 9.68519 2.74277 0.022524 -0.011185 -0.094068
1.35102 9.91218 11.97920 0.020315 -0.006999 0.020222
1.04108 5.26914 0.46695 -0.013494 0.000338 -0.010057
5.22582 10.36246 2.43040 0.005524 0.015441 0.011466
5.38410 11.62301 4.56666 0.021160 0.012428 0.001015
2.21995 9.20970 6.21424 0.001379 -0.011173 -0.017853
2.07381 7.93778 4.07994 -0.019441 -0.011652 -0.002054
6.49654 11.56787 6.73508 0.005421 0.010552 0.000871
7.51898 0.08810 7.74531 0.012661 -0.001304 0.007825
3.60905 1.72450 8.53848 -0.000210 -0.006085 0.001208
2.58086 13.14974 7.53257 -0.004722 0.005976 0.000978
5.37247 6.19307 9.73950 0.004802 0.019205 0.002739
8.93514 3.30019 11.91532 -0.014545 -0.011993 -0.010766
10.28729 7.69732 0.77718 -0.009768 -0.005115 -0.002725
12.02899 9.43296 0.84764 0.000306 0.005129 0.004304
10.14631 11.48228 11.10045 0.016507 0.000188 0.005400
8.40815 9.73869 10.99636 0.015397 -0.008681 0.003680
1.24487 11.84865 0.10905 0.012361 0.006784 0.026992
1.80863 12.53569 2.43251 0.020564 -0.002477 0.000805
11.07830 13.06559 3.26046 -0.032161 0.001171 0.004138
10.51800 12.27863 0.98458 -0.015879 0.005759 0.007754
1.47436 1.83462 7.64666 0.005704 -0.000751 -0.002465
10.92638 12.22423 7.74565 0.007831 0.006594 -0.003917
9.80971 1.11674 12.00350 -0.021350 -0.004917 0.008395
9.16468 1.89107 0.71311 -0.022911 -0.006931 -0.011735
13.28466 2.67990 1.64645 0.010159 -0.008855 -0.019743
0.48528 1.85750 12.95188 0.017524 0.002557 0.001005
8.97047 4.06717 1.19998 -0.012932 0.005204 0.022234
7.05813 5.24405 2.24534 -0.026334 0.019790 0.000401
8.49878 4.13944 6.14592 0.005733 -0.004444 -0.028939
10.39584 2.90378 5.09178 0.016074 -0.007786 -0.014546
7.26498 9.10219 7.25658 0.006729 0.006294 -0.001838
3.14880 6.15448 7.20340 0.000563 0.002210 -0.000741
1.12517 10.14450 9.33538 -0.002208 -0.001897 0.000731
13.43138 12.13628 9.98645 0.004341 0.000653 -0.003838
3.59065 0.32642 11.59659 -0.001353 -0.010734 -0.007627
4.75983 11.68051 11.08758 0.002442 -0.009050 -0.004594
13.23037 3.36612 11.26581 -0.011965 0.018965 0.014822
11.51235 3.42767 9.46785 -0.025034 0.003156 -0.000445
1.17801 5.00630 6.96489 0.015194 -0.003559 -0.005962
2.91113 4.40396 8.62310 0.034570 0.001744 0.004598
11.82453 7.28861 3.74631 0.002140 -0.022085 0.021536
9.74028 8.42528 8.24903 -0.000764 0.019802 -0.032182
7.80271 10.64726 2.46310 0.004579 -0.010854 0.010822
6.37595 12.54034 1.74288 0.018625 -0.001350 0.016097
7.85350 1.42960 5.02641 -0.007876 0.018183 -0.006345
9.29077 12.99975 5.75398 -0.014708 0.000265 -0.010576
4.00648 2.70313 3.04357 -0.003398 0.007914 -0.007997
2.83425 3.44843 0.96474 -0.024673 0.024324 0.007078
5.88035 1.54241 12.11973 0.006123 -0.001978 0.020615
7.06970 0.86484 0.62698 0.028796 -0.019105 0.002195
11.28011 6.63214 10.39590 0.013623 -0.010838 0.000652
3.76186 2.87518 12.26842 -0.012428 -0.000853 0.018605
-----------------------------------------------------------------------------------
total drift: -0.034628 -0.045992 0.048514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6041585722 eV
energy without entropy= -1428.6542060599 energy(sigma->0) = -1428.62084107
d Force = 0.7677582E-02[ 0.786E-04, 0.153E-01] d Energy = 0.7594164E-02 0.834E-04
d Force = 0.2106363E+02[ 0.210E+02, 0.211E+02] d Ewald = 0.2106361E+02 0.183E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1454093E-02 (-0.3697325E-01)
number of electron 692.0000029 magnetization
augmentation part 29.4983029 magnetization
free energy = -0.142860561160E+04 energy without entropy= -0.142865569006E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.7068511E-03 (-0.9584337E-03)
number of electron 692.0000029 magnetization
augmentation part 29.4988840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
0.9352
free energy = -0.142860631845E+04 energy without entropy= -0.142865642744E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.7257988E-04 (-0.3876427E-04)
number of electron 692.0000029 magnetization
augmentation part 29.4993134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3583
1.0753 1.6414
free energy = -0.142860624587E+04 energy without entropy= -0.142865631546E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1999569E-04 (-0.1119837E-04)
number of electron 692.0000029 magnetization
augmentation part 29.4988540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.2564 0.9529 0.9529
free energy = -0.142860622587E+04 energy without entropy= -0.142865626015E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3634414E-06 (-0.1972192E-05)
number of electron 692.0000029 magnetization
augmentation part 29.4988540 magnetization
free energy = -0.142860622551E+04 energy without entropy= -0.142865626761E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1561 2 -55.2421 3 -55.2621 4 -57.1805 5 -55.1048
6 -55.3095 7 -55.3245 8 -55.2069 9 -57.2492 10 -57.2668
11 -55.3668 12 -54.4437 13 -54.3259 14 -55.8745 15 -54.3793
16 -54.4947 17 -55.6898 18 -54.2650 19 -54.3681 20 -55.4153
21 -54.4222 22 -54.2598 23 -57.4314 24 -55.5456 25 -55.5422
26 -57.4775 27 -55.4444 28 -55.5517 29 -55.5167 30 -55.3646
31 -57.4125 32 -57.4587 33 -55.3398 34 -54.1396 35 -54.0901
36 -55.4562 37 -53.9025 38 -54.1618 39 -55.5963 40 -54.1662
41 -54.3350 42 -55.2914 43 -54.2894 44 -54.1488 45 -57.3287
46 -55.3556 47 -55.4369 48 -57.3223 49 -55.2997 50 -55.5050
51 -55.2783 52 -55.2202 53 -56.9654 54 -57.5163 55 -55.4017
56 -54.2302 57 -54.3143 58 -55.7207 59 -54.2017 60 -54.2986
61 -55.9974 62 -54.3931 63 -54.5723 64 -55.4209 65 -54.6799
66 -54.5247 67 -57.2333 68 -55.4074 69 -55.4085 70 -57.2969
71 -55.2467 72 -55.3528 73 -55.3978 74 -55.3269 75 -57.3364
76 -57.1867 77 -55.3220 78 -54.1803 79 -54.2334 80 -55.7601
81 -54.1503 82 -54.2032 83 -56.4581 84 -55.0429 85 -55.0390
86 -56.0544 87 -55.1890 88 -54.6285 89 -57.8744 90 -55.6067
91 -55.6140 92 -57.7213 93 -55.4213 94 -55.4486 95 -55.4311
96 -55.4095 97 -57.3572 98 -57.3010 99 -55.4685 100 -54.5593
101 -54.4466 102 -55.8854 103 -54.3330 104 -54.5371 105 -55.4941
106 -53.8198 107 -53.8784 108 -53.6855 109 -54.0078 110 -54.0756
111 -70.2852 112 -70.6243 113 -70.9160 114 -70.8804 115 -70.7024
116 -70.5679 117 -70.6074 118 -70.7024 119 -71.1914 120 -70.8121
121 -77.2583 122 -75.8459 123 -75.8216 124 -75.9477 125 -75.9973
126 -76.8827 127 -76.1002 128 -76.1954 129 -76.1521 130 -76.1587
131 -77.3070 132 -76.0982 133 -75.9487 134 -75.5389 135 -75.7658
136 -77.1946 137 -75.8584 138 -76.0295 139 -76.0190 140 -75.8892
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.41225 105.93067 -2938.69020 -202.40660 2257.24804 1127.85897
Hartree 6011.52003 9677.51012 6535.87619 -325.25717 1153.33474 215.15444
E(xc) -2772.15046 -2774.01003 -2771.58753 1.00202 5.79694 4.88930
Local -10840.90997-18506.75072-12283.80883 554.57124 -3340.02655 -1263.67241
n-local -1259.76212 -1258.41123 -1257.05895 -8.18266 0.19778 -5.10200
augment 137.14498 139.42016 140.86007 -0.36920 2.29728 0.25225
Kinetic 11610.45502 11703.20323 11654.33148 -17.28269 -82.01185 -75.47992
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3003867 -17.2934170 -24.2633775 2.0749482 -3.1636099 3.9006214
in kB -13.2395903 -11.2784924 -15.8241900 1.3532483 -2.0632562 2.5439234
external PRESSURE = -13.4474242 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.398E+02 -.230E+02 0.273E+01 -.440E+02 0.264E+02 -.529E+01 0.415E+01 -.335E+01 0.255E+01 -.669E-04 -.131E-03 0.102E-03
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0.482E+02 0.328E+02 -.625E+01 -.529E+02 -.364E+02 0.648E+01 0.468E+01 0.362E+01 -.227E+00 0.539E-03 0.843E-05 -.139E-04
0.655E+02 0.179E+02 0.127E+02 -.697E+02 -.200E+02 -.165E+02 0.417E+01 0.216E+01 0.376E+01 0.207E-03 0.160E-03 0.121E-03
0.654E+02 0.122E+02 -.866E+01 -.710E+02 -.125E+02 0.102E+02 0.556E+01 0.236E+00 -.157E+01 -.177E-04 -.658E-04 0.369E-04
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0.114E+02 -.753E+01 0.426E+02 -.106E+02 0.784E+01 -.485E+02 -.760E+00 -.299E+00 0.589E+01 0.110E-03 -.366E-03 -.318E-04
0.482E+02 -.339E+02 0.473E+02 -.521E+02 0.367E+02 -.507E+02 0.384E+01 -.282E+01 0.334E+01 -.272E-03 -.108E-03 0.603E-04
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0.380E+02 0.215E+02 0.616E+02 -.415E+02 -.222E+02 -.662E+02 0.352E+01 0.622E+00 0.464E+01 -.310E-03 0.380E-03 0.961E-04
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0.564E+02 0.265E+01 0.321E+02 -.619E+02 -.449E+01 -.364E+02 0.557E+01 0.183E+01 0.433E+01 -.286E-03 -.134E-03 -.595E-03
0.971E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.228E+02 0.289E+01 -.183E+01 0.487E+01 -.291E-03 0.121E-03 0.201E-03
-----------------------------------------------------------------------------------------------
0.869E+01 0.468E+01 0.600E+02 0.242E-12 0.757E-12 0.256E-12 -.871E+01 -.473E+01 -.600E+02 -.467E-02 0.521E-02 -.553E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60164 5.99166 11.92705 -0.003833 -0.026880 0.012935
0.29702 6.68931 12.52807 0.002728 -0.004306 0.008189
0.38661 7.96360 11.94929 0.003647 -0.011151 0.012616
12.77773 8.07872 10.91450 0.021385 -0.009056 0.027344
1.31048 8.90511 12.39033 -0.003566 0.004562 -0.005705
2.12036 8.48972 13.44237 0.003083 0.001785 0.008643
2.04425 7.20620 0.46356 0.015572 0.019016 0.024024
1.13612 6.25556 0.01210 0.004176 -0.002531 0.007144
2.89452 7.17478 1.68442 -0.032479 0.004673 -0.004835
3.01410 9.31821 0.75125 -0.008501 0.040064 -0.012163
3.65546 9.06850 3.12575 -0.003709 0.009280 -0.021238
4.59040 10.09193 3.27130 -0.014795 -0.005273 -0.017226
4.67668 10.80208 4.47061 0.012717 0.011805 -0.008107
3.82450 10.46822 5.52067 -0.010227 0.014743 0.031641
2.89659 9.42724 5.38576 0.012447 0.021165 0.007679
2.81317 8.72921 4.19413 -0.021529 -0.009490 -0.004421
4.46532 12.26933 7.04982 0.018495 0.030229 -0.007132
5.85342 12.37343 7.08344 0.007421 0.007725 -0.001809
6.43537 0.03173 7.65935 0.007807 -0.002974 0.009613
5.62665 1.03905 8.18882 -0.004816 -0.009056 0.001207
4.23367 0.94231 8.11178 -0.002829 -0.004972 0.008566
3.65891 13.29131 7.53991 -0.005353 0.003828 0.000109
7.18058 2.06232 9.89080 0.016519 -0.030377 0.014384
7.29847 3.43133 10.46548 0.001979 -0.010440 -0.001057
6.33945 4.24580 9.85549 0.004214 -0.013023 -0.003483
5.65574 3.44949 8.81203 0.006804 0.010351 0.010276
6.13479 5.57552 10.21170 0.004160 0.006756 -0.003163
7.00758 6.05759 11.17999 -0.002601 -0.001005 -0.007805
7.98637 5.25060 11.76567 0.002188 0.013109 0.000370
8.15628 3.90669 11.45210 0.000460 0.008499 0.007239
8.83833 6.10408 12.62356 -0.008351 -0.005840 -0.011746
7.19975 7.44989 11.66797 -0.017413 0.030719 -0.013229
9.26072 8.56243 12.61719 0.018560 0.021365 -0.001758
10.26392 8.50537 0.05392 -0.015358 -0.004868 -0.010050
11.25420 9.47778 0.08360 -0.007740 0.019414 -0.000683
11.22662 10.53306 12.71301 -0.039747 -0.022305 0.013936
10.19191 10.63463 11.78200 0.016846 0.000473 0.017097
9.21096 9.64941 11.72882 0.011956 -0.010011 0.003008
12.58058 11.97418 0.43279 -0.000570 -0.021358 -0.016402
0.44879 12.10638 0.80959 0.002572 0.004746 0.039325
0.76616 12.50170 2.11668 0.013874 -0.007593 0.010923
13.20808 12.79901 3.01391 -0.005334 0.003405 0.021740
11.87550 12.77390 2.57823 -0.008270 0.005354 0.045735
11.55682 12.34869 1.30416 -0.008900 -0.003559 0.015497
12.55553 12.32010 5.31751 -0.019464 0.001690 0.014599
12.60968 13.03376 6.60352 0.007876 0.010214 -0.023336
0.19273 0.48359 6.53797 -0.019761 -0.013820 -0.008819
0.67323 0.53607 5.10784 0.007999 0.019086 0.005585
0.61102 1.17135 7.67692 0.004091 0.003920 0.003545
13.31727 0.96599 8.83180 -0.013105 -0.010041 -0.002818
12.15358 0.20123 8.80838 0.010029 0.015706 0.022490
11.78968 12.89270 7.71404 -0.013299 -0.006153 0.005019
11.45918 0.30749 10.10921 -0.001338 0.000386 -0.010108
0.04725 1.49372 10.25052 0.004975 -0.001853 -0.011187
11.92519 1.47432 12.27723 0.005885 0.004032 -0.012776
10.57656 1.48767 12.68108 -0.005854 -0.001344 -0.004348
10.21177 1.93027 0.41547 0.000420 -0.011312 -0.038409
11.18153 2.39434 1.30540 -0.004118 0.012087 0.011297
12.52617 2.36154 0.92750 -0.003905 -0.006579 -0.021964
12.89804 1.89394 13.20603 0.002503 -0.001000 -0.012752
9.78982 3.38370 3.07765 -0.045294 0.021761 0.000703
8.83974 4.03017 2.27934 0.000388 -0.004867 0.024620
7.77334 4.71140 2.87292 -0.014987 0.017018 0.006604
7.64267 4.75520 4.26014 0.024803 -0.020585 -0.013433
8.58850 4.09229 5.05620 -0.000061 0.008793 -0.026452
9.64961 3.40708 4.47484 -0.006580 0.004599 -0.015104
5.40937 5.37880 5.43461 -0.024438 -0.019889 0.000202
5.13522 6.51882 6.38703 0.009943 -0.000282 -0.000661
6.24480 7.37284 6.37698 -0.000323 -0.015982 -0.009260
7.18622 6.88507 5.34307 -0.022596 0.007755 0.022098
6.39126 8.45128 7.24785 0.003873 -0.003186 -0.005224
5.32405 8.65895 8.11088 -0.023389 0.001816 0.005051
4.16899 7.87457 8.07099 0.013026 0.010983 -0.003821
4.04415 6.77235 7.22075 -0.010773 -0.008714 -0.003928
3.16771 8.49880 8.98532 -0.000247 -0.003635 -0.010591
5.12649 9.75739 9.09024 0.003212 -0.000873 -0.010942
3.06421 10.78845 10.06562 0.001503 0.010472 -0.000187
1.70037 10.94419 9.79486 -0.011752 0.002036 -0.002508
1.03013 12.11319 10.14781 0.003421 -0.022984 -0.009758
1.73253 13.19280 10.68950 0.008637 0.011764 -0.003681
3.06216 12.99505 11.07873 -0.008201 -0.007158 -0.010834
3.72047 11.79796 10.79316 -0.003419 -0.011079 -0.010591
1.49122 3.64854 10.10353 -0.001590 -0.003284 -0.091377
0.09224 3.07002 10.25328 -0.024977 -0.001078 0.068233
12.56815 3.59677 9.26384 -0.016845 -0.015531 -0.000586
12.96663 4.30685 8.18265 -0.046550 0.030444 -0.033139
0.90445 4.53010 7.90755 0.035442 0.010081 -0.015596
1.85945 4.18926 8.80293 -0.015006 -0.007929 -0.001252
11.07957 5.87295 7.96361 0.026214 0.025059 -0.028094
10.87081 6.99811 7.04546 0.006381 -0.005326 0.002594
11.51521 6.71067 5.83374 -0.000869 0.009889 -0.007686
12.30298 5.46737 6.02513 0.052335 -0.043791 -0.046992
11.39134 7.53526 4.71700 -0.011208 -0.000776 0.019550
10.63287 8.68195 4.92937 -0.001064 -0.005490 0.019059
10.11080 9.01604 6.18063 0.001795 -0.014614 0.022282
10.18872 8.18199 7.28444 0.009982 -0.013459 -0.023325
9.33539 10.26372 6.05367 -0.027095 0.026825 0.027674
10.09973 9.66559 3.95066 0.009954 0.000135 -0.091896
8.61525 11.69478 4.16769 0.000346 0.003604 0.006643
7.82371 11.58366 3.01991 -0.001763 -0.005832 0.005047
7.03018 12.65425 2.60742 0.003068 0.014902 0.003436
7.02980 0.37109 3.35349 0.039146 -0.033671 0.009475
7.86642 0.49540 4.46945 -0.004883 -0.000614 -0.010793
8.66022 12.90590 4.87079 -0.022703 -0.003671 -0.013722
5.58342 1.72849 1.94887 0.004500 -0.007905 0.048656
4.39492 2.45685 2.05375 0.011455 -0.008676 -0.010874
3.75364 2.86795 0.88804 0.000794 0.000997 0.007891
4.27867 2.54969 13.17000 0.006866 -0.007317 0.023745
5.46298 1.81790 13.08972 -0.010520 0.003795 -0.000155
6.13405 1.41441 0.70499 0.018634 -0.018223 -0.006246
12.06387 6.88362 11.00855 0.005920 -0.019281 0.013375
3.39153 8.49436 1.84809 -0.025627 -0.006487 0.009909
6.18786 2.14922 8.87907 0.003773 -0.003591 0.007911
8.40131 7.44196 12.42213 -0.009919 -0.021554 -0.009507
13.38580 13.01660 4.41779 -0.015232 0.005786 0.029351
12.28234 1.05463 10.95556 0.001209 0.001709 -0.048828
6.71866 5.63312 4.92115 -0.014855 0.013129 0.018199
3.76912 9.66529 9.52551 0.005371 -0.002686 -0.016118
12.04822 5.03601 7.37184 0.000756 0.003055 0.033865
9.30923 10.57723 4.69080 0.005153 -0.014789 0.022111
3.78620 11.09574 6.74328 -0.020069 -0.027479 -0.027053
12.17479 4.87032 12.17245 0.010042 0.006960 -0.002504
12.53387 8.98266 10.12829 0.013599 0.026944 -0.006397
3.09599 6.24300 2.44767 -0.006456 -0.011449 0.009036
3.32387 10.49066 0.60931 0.002125 -0.002948 0.011081
12.25452 11.47827 12.71345 0.029840 0.038370 0.015584
7.76291 1.04725 10.23197 -0.012386 0.008408 0.003195
4.80180 3.82586 8.02103 -0.012676 0.022538 -0.011281
9.75552 5.74364 13.34327 0.003658 -0.015960 0.007538
6.48655 8.41997 11.45838 0.011503 -0.009797 -0.007275
10.93340 2.76757 2.62183 0.046376 -0.032379 -0.035674
11.94726 11.28600 5.07635 -0.006752 0.008664 0.008621
1.50213 1.27199 4.60483 -0.000868 -0.004587 0.020546
10.35084 13.31392 10.36146 0.006410 0.000275 -0.007518
2.25373 3.72058 11.07241 0.055721 -0.002185 0.060727
1.23165 1.01208 10.89103 0.011322 0.004825 -0.012187
4.70952 4.43031 5.14525 0.007993 0.023569 0.013237
8.17980 7.44411 4.90053 0.013580 0.020982 0.001594
2.02916 8.09897 9.19911 -0.001257 -0.011959 -0.001637
5.93843 10.59645 9.43382 0.003073 -0.006185 -0.013980
6.20220 1.44070 3.15425 -0.022064 0.049139 -0.015336
10.52897 5.66926 9.04311 -0.031671 0.002533 0.073837
13.05344 4.90520 5.24655 -0.003439 -0.004916 0.020458
8.78109 10.88179 6.95910 -0.017837 0.021782 0.013551
10.24163 9.68478 2.74235 0.013813 -0.018796 0.009217
1.35172 9.91172 11.98000 0.018053 0.007833 0.011385
1.04059 5.26942 0.46642 -0.010028 -0.014247 0.002489
5.22568 10.36295 2.43146 0.013903 0.015185 -0.010990
5.38452 11.62306 4.56664 0.016502 0.003491 -0.005886
2.22030 9.20932 6.21305 -0.002205 -0.011235 -0.010479
2.07345 7.93773 4.07997 -0.018076 -0.009086 -0.002285
6.49665 11.56834 6.73516 0.008767 0.007085 -0.000244
7.51928 0.08805 7.74559 0.001566 -0.002385 0.007464
3.60907 1.72420 8.53847 0.002560 -0.013262 -0.001832
2.58079 13.14997 7.53262 0.011730 0.004427 0.000329
5.37294 6.19359 9.73980 0.001073 0.016914 -0.002345
8.93440 3.29992 11.91482 -0.000526 -0.017871 -0.000368
10.28683 7.69752 0.77666 -0.006962 -0.013319 0.006629
12.02864 9.43330 0.84727 0.006575 -0.001006 0.016703
10.14701 11.48195 11.10097 0.013681 0.010391 -0.005567
8.40894 9.73822 10.99683 0.008948 -0.002402 -0.007741
1.24502 11.84907 0.11045 0.008631 0.008067 0.030118
1.80890 12.53556 2.43223 0.020350 -0.000694 0.008965
11.07759 13.06541 3.25997 -0.020703 0.000847 0.005560
10.51797 12.27889 0.98509 -0.007274 0.008255 0.015198
1.47422 1.83434 7.64660 0.011295 0.003194 -0.003781
10.92696 12.22470 7.74551 -0.005063 -0.002647 -0.002666
9.80927 1.11679 12.00431 -0.019757 -0.008493 -0.002768
9.16433 1.89080 0.71248 -0.012996 -0.007110 -0.017219
13.28481 2.67940 1.64533 0.004262 -0.011105 -0.023973
0.48548 1.85763 12.95213 0.014054 0.000706 -0.003162
8.97002 4.06727 1.20166 -0.012534 0.009292 -0.025861
7.05765 5.24439 2.24602 -0.019130 0.015646 0.000084
8.49895 4.13930 6.14402 0.009227 -0.006434 -0.002016
10.39602 2.90379 5.09071 0.019350 -0.010145 -0.009608
7.26494 9.10221 7.25652 0.009748 0.007664 -0.002755
3.14898 6.15470 7.20340 -0.007398 -0.004076 -0.001601
1.12520 10.14459 9.33549 -0.003198 -0.005710 -0.001506
13.43157 12.13638 9.98633 -0.001114 -0.001996 -0.005527
3.59052 0.32597 11.59627 -0.001775 -0.009827 -0.006864
4.75978 11.68015 11.08737 0.003217 -0.007724 -0.003849
13.23006 3.36666 11.26574 0.011701 -0.005686 -0.062857
11.51197 3.42786 9.46770 -0.012329 0.004648 -0.001152
1.17839 5.00579 6.96541 0.001971 -0.004814 -0.004824
2.91182 4.40389 8.62333 0.011431 0.000314 -0.001567
11.82423 7.28801 3.74788 0.013706 -0.024995 -0.012371
9.74059 8.42582 8.24719 -0.018932 0.023210 0.014058
7.80295 10.64726 2.46380 0.002760 -0.019085 0.004064
6.37692 12.54045 1.74395 -0.000146 -0.010157 -0.012424
7.85314 1.42989 5.02585 -0.008728 0.021542 -0.004794
9.28998 12.99962 5.75313 -0.005808 0.007115 0.006589
4.00652 2.70332 3.04238 -0.006709 0.010508 0.017263
2.83397 3.44893 0.96490 -0.014296 0.017756 0.008506
5.88039 1.54246 12.12128 0.014274 -0.007456 -0.005371
7.07017 0.86451 0.62712 0.022750 -0.016042 -0.000207
11.28076 6.63173 10.39608 0.023731 -0.002932 0.008182
3.76164 2.87500 12.26990 -0.025456 0.007890 -0.012880
-----------------------------------------------------------------------------------
total drift: -0.030694 -0.048043 0.049678
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6062255081 eV
energy without entropy= -1428.6562676139 energy(sigma->0) = -1428.62290621
d Force = 0.2059329E-02[-0.346E-03, 0.446E-02] d Energy = 0.2066936E-02-0.761E-05
d Force =-0.4236037E+01[-0.425E+01,-0.423E+01] d Ewald =-0.4236037E+01 0.522E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002067 1 .order -0.002059 -0.004464 0.000346
(g-gl).g = 0.896E-02 g.g = 0.871E-02 gl.gl = 0.426E-01
g(Force) = 0.871E-02 g(Stress)= 0.000E+00 ortho =-0.256E-03
gamma = 0.21047
trial = 0.51578
opt step = 0.47871 (harmonic = 0.47871) maximal distance =0.00155736
next E = -1428.606230 (d E = -0.00207)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.9388590E-05 (-0.1903722E-03)
number of electron 692.0000028 magnetization
augmentation part 29.4989171 magnetization
free energy = -0.142860623526E+04 energy without entropy= -0.142865628614E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2145214E-05 (-0.4655830E-05)
number of electron 692.0000028 magnetization
augmentation part 29.4989171 magnetization
free energy = -0.142860623741E+04 energy without entropy= -0.142865628255E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1563 2 -55.2424 3 -55.2623 4 -57.1803 5 -55.1050
6 -55.3098 7 -55.3248 8 -55.2072 9 -57.2493 10 -57.2671
11 -55.3666 12 -54.4438 13 -54.3258 14 -55.8748 15 -54.3793
16 -54.4946 17 -55.6897 18 -54.2651 19 -54.3682 20 -55.4153
21 -54.4222 22 -54.2599 23 -57.4313 24 -55.5455 25 -55.5421
26 -57.4771 27 -55.4443 28 -55.5516 29 -55.5165 30 -55.3645
31 -57.4122 32 -57.4586 33 -55.3397 34 -54.1397 35 -54.0903
36 -55.4559 37 -53.9027 38 -54.1619 39 -55.5965 40 -54.1662
41 -54.3349 42 -55.2911 43 -54.2893 44 -54.1486 45 -57.3287
46 -55.3558 47 -55.4372 48 -57.3222 49 -55.2998 50 -55.5052
51 -55.2785 52 -55.2203 53 -56.9654 54 -57.5163 55 -55.4015
56 -54.2302 57 -54.3142 58 -55.7209 59 -54.2016 60 -54.2985
61 -55.9973 62 -54.3936 63 -54.5726 64 -55.4210 65 -54.6802
66 -54.5251 67 -57.2332 68 -55.4074 69 -55.4086 70 -57.2967
71 -55.2467 72 -55.3528 73 -55.3978 74 -55.3269 75 -57.3362
76 -57.1864 77 -55.3218 78 -54.1803 79 -54.2333 80 -55.7602
81 -54.1503 82 -54.2032 83 -56.4580 84 -55.0425 85 -55.0390
86 -56.0546 87 -55.1893 88 -54.6289 89 -57.8743 90 -55.6067
91 -55.6139 92 -57.7216 93 -55.4211 94 -55.4483 95 -55.4309
96 -55.4094 97 -57.3571 98 -57.3010 99 -55.4688 100 -54.5594
101 -54.4469 102 -55.8852 103 -54.3333 104 -54.5373 105 -55.4942
106 -53.8199 107 -53.8784 108 -53.6854 109 -54.0077 110 -54.0754
111 -70.2850 112 -70.6241 113 -70.9157 114 -70.8799 115 -70.7020
116 -70.5678 117 -70.6069 118 -70.7019 119 -71.1916 120 -70.8119
121 -77.2582 122 -75.8454 123 -75.8218 124 -75.9476 125 -75.9977
126 -76.8825 127 -76.0998 128 -76.1955 129 -76.1519 130 -76.1590
131 -77.3067 132 -76.0979 133 -75.9493 134 -75.5390 135 -75.7652
136 -77.1946 137 -75.8586 138 -76.0292 139 -76.0190 140 -75.8891
141 -77.1565 142 -76.6964 143 -76.4383 144 -76.0701 145 -75.9853
146 -37.9578 147 -38.1118 148 -37.6281 149 -37.6386 150 -37.7558
151 -37.7662 152 -37.4859 153 -37.5135 154 -37.7516 155 -37.6525
156 -38.4157 157 -38.2235 158 -37.2965 159 -37.4276 160 -36.9722
161 -37.2932 162 -37.3485 163 -37.4354 164 -37.5868 165 -37.4571
166 -38.2873 167 -38.1180 168 -37.2638 169 -37.7319 170 -37.4212
171 -37.4447 172 -37.6330 173 -37.7298 174 -38.0396 175 -37.8749
176 -38.1817 177 -38.2688 178 -37.2752 179 -37.6853 180 -37.3831
181 -37.2105 182 -37.8667 183 -38.1188 184 -38.1904 185 -37.7533
186 -38.3377 187 -38.3762 188 -37.7159 189 -37.7627 190 -37.6139
191 -37.8274 192 -36.9163 193 -37.0708 194 -37.3608 195 -37.6039
196 -39.8615 197 -36.8504
E-fermi : -0.4171 XC(G=0): -7.3491 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9905 2.00000
2 -22.6642 2.00000
3 -22.6411 2.00000
4 -22.6273 2.00000
5 -22.6042 2.00000
6 -22.5793 2.00000
7 -22.5729 2.00000
8 -22.5385 2.00000
9 -22.4601 2.00000
10 -22.4400 2.00000
11 -22.4042 2.00000
12 -22.3913 2.00000
13 -22.3523 2.00000
14 -22.2940 2.00000
15 -22.2293 2.00000
16 -22.1042 2.00000
17 -22.0901 2.00000
18 -21.9784 2.00000
19 -21.9348 2.00000
20 -21.8934 2.00000
21 -21.8845 2.00000
22 -21.8652 2.00000
23 -21.7933 2.00000
24 -21.7455 2.00000
25 -21.5089 2.00000
26 -20.2676 2.00000
27 -19.9471 2.00000
28 -19.8873 2.00000
29 -19.8773 2.00000
30 -19.7433 2.00000
31 -19.7154 2.00000
32 -19.7015 2.00000
33 -19.6897 2.00000
34 -19.6444 2.00000
35 -19.3829 2.00000
36 -18.1649 2.00000
37 -18.1022 2.00000
38 -17.9504 2.00000
39 -17.9261 2.00000
40 -17.7428 2.00000
41 -17.2853 2.00000
42 -17.1274 2.00000
43 -17.1122 2.00000
44 -16.9787 2.00000
45 -16.9034 2.00000
46 -16.8407 2.00000
47 -16.7635 2.00000
48 -16.6887 2.00000
49 -16.5928 2.00000
50 -16.4255 2.00000
51 -16.0232 2.00000
52 -15.9531 2.00000
53 -15.8573 2.00000
54 -15.7498 2.00000
55 -15.6198 2.00000
56 -15.3498 2.00000
57 -15.2724 2.00000
58 -15.2502 2.00000
59 -15.0615 2.00000
60 -14.9928 2.00000
61 -14.9715 2.00000
62 -14.7807 2.00000
63 -14.7538 2.00000
64 -14.7219 2.00000
65 -14.4210 2.00000
66 -14.3412 2.00000
67 -14.2887 2.00000
68 -14.2149 2.00000
69 -14.1986 2.00000
70 -14.1750 2.00000
71 -14.0838 2.00000
72 -14.0234 2.00000
73 -13.9848 2.00000
74 -13.9688 2.00000
75 -13.9307 2.00000
76 -13.8718 2.00000
77 -13.7209 2.00000
78 -13.6643 2.00000
79 -13.5005 2.00000
80 -13.3990 2.00000
81 -13.0361 2.00000
82 -12.9198 2.00000
83 -12.8770 2.00000
84 -12.7801 2.00000
85 -12.6624 2.00000
86 -12.5511 2.00000
87 -12.5390 2.00000
88 -12.5106 2.00000
89 -12.4444 2.00000
90 -12.2860 2.00000
91 -12.1641 2.00000
92 -11.9921 2.00000
93 -11.9621 2.00000
94 -11.7327 2.00000
95 -11.6953 2.00000
96 -11.6183 2.00000
97 -11.4643 2.00000
98 -11.4501 2.00000
99 -11.3314 2.00000
100 -11.2062 2.00000
101 -11.1574 2.00000
102 -11.0780 2.00000
103 -11.0428 2.00000
104 -10.9909 2.00000
105 -10.9725 2.00000
106 -10.8911 2.00000
107 -10.8338 2.00000
108 -10.6866 2.00000
109 -10.6510 2.00000
110 -10.5762 2.00000
111 -10.5518 2.00000
112 -10.5310 2.00000
113 -10.4231 2.00000
114 -10.3767 2.00000
115 -10.3349 2.00000
116 -10.2749 2.00000
117 -10.2656 2.00000
118 -10.2032 2.00000
119 -10.1905 2.00000
120 -10.1008 2.00000
121 -10.0637 2.00000
122 -10.0038 2.00000
123 -9.9247 2.00000
124 -9.8058 2.00000
125 -9.7111 2.00000
126 -9.5751 2.00000
127 -9.4769 2.00000
128 -9.4172 2.00000
129 -9.3377 2.00000
130 -9.2238 2.00000
131 -9.1717 2.00000
132 -9.1165 2.00000
133 -9.0952 2.00000
134 -9.0426 2.00000
135 -8.9522 2.00000
136 -8.8665 2.00000
137 -8.8175 2.00000
138 -8.8033 2.00000
139 -8.7937 2.00000
140 -8.7135 2.00000
141 -8.6961 2.00000
142 -8.4697 2.00000
143 -8.4042 2.00000
144 -8.3495 2.00000
145 -8.2855 2.00000
146 -8.1382 2.00000
147 -8.1000 2.00000
148 -8.0774 2.00000
149 -8.0132 2.00000
150 -7.8986 2.00000
151 -7.8595 2.00000
152 -7.8408 2.00000
153 -7.7916 2.00000
154 -7.7782 2.00000
155 -7.7021 2.00000
156 -7.6631 2.00000
157 -7.6187 2.00000
158 -7.5732 2.00000
159 -7.5239 2.00000
160 -7.4202 2.00000
161 -7.3914 2.00000
162 -7.3439 2.00000
163 -7.2976 2.00000
164 -7.2169 2.00000
165 -7.1967 2.00000
166 -7.1628 2.00000
167 -7.1385 2.00000
168 -7.1241 2.00000
169 -7.1148 2.00000
170 -7.1005 2.00000
171 -7.0557 2.00000
172 -7.0338 2.00000
173 -7.0214 2.00000
174 -6.9930 2.00000
175 -6.9649 2.00000
176 -6.9387 2.00000
177 -6.9067 2.00000
178 -6.8839 2.00000
179 -6.8528 2.00000
180 -6.8180 2.00000
181 -6.8108 2.00000
182 -6.7933 2.00000
183 -6.7464 2.00000
184 -6.7371 2.00000
185 -6.6915 2.00000
186 -6.6873 2.00000
187 -6.6605 2.00000
188 -6.6397 2.00000
189 -6.5906 2.00000
190 -6.5708 2.00000
191 -6.5255 2.00000
192 -6.4799 2.00000
193 -6.4598 2.00000
194 -6.4421 2.00000
195 -6.3989 2.00000
196 -6.3833 2.00000
197 -6.3769 2.00000
198 -6.3540 2.00000
199 -6.3319 2.00000
200 -6.2910 2.00000
201 -6.2685 2.00000
202 -6.2273 2.00000
203 -6.1950 2.00000
204 -6.1814 2.00000
205 -6.1453 2.00000
206 -6.1261 2.00000
207 -6.1035 2.00000
208 -6.0959 2.00000
209 -6.0478 2.00000
210 -6.0230 2.00000
211 -6.0038 2.00000
212 -5.9917 2.00000
213 -5.9504 2.00000
214 -5.9420 2.00000
215 -5.9159 2.00000
216 -5.9031 2.00000
217 -5.8910 2.00000
218 -5.8695 2.00000
219 -5.8481 2.00000
220 -5.8256 2.00000
221 -5.7980 2.00000
222 -5.7698 2.00000
223 -5.7527 2.00000
224 -5.7135 2.00000
225 -5.6929 2.00000
226 -5.6814 2.00000
227 -5.6382 2.00000
228 -5.6179 2.00000
229 -5.5778 2.00000
230 -5.5532 2.00000
231 -5.5311 2.00000
232 -5.5257 2.00000
233 -5.5180 2.00000
234 -5.4606 2.00000
235 -5.4484 2.00000
236 -5.4007 2.00000
237 -5.3773 2.00000
238 -5.3562 2.00000
239 -5.3290 2.00000
240 -5.3076 2.00000
241 -5.2842 2.00000
242 -5.2568 2.00000
243 -5.2444 2.00000
244 -5.2115 2.00000
245 -5.1989 2.00000
246 -5.1812 2.00000
247 -5.1176 2.00000
248 -5.1037 2.00000
249 -5.0920 2.00000
250 -5.0810 2.00000
251 -5.0569 2.00000
252 -5.0162 2.00000
253 -4.9803 2.00000
254 -4.9652 2.00000
255 -4.9392 2.00000
256 -4.9222 2.00000
257 -4.8556 2.00000
258 -4.8407 2.00000
259 -4.8123 2.00000
260 -4.7798 2.00000
261 -4.7681 2.00000
262 -4.7424 2.00000
263 -4.6927 2.00000
264 -4.6409 2.00000
265 -4.6325 2.00000
266 -4.5651 2.00000
267 -4.4881 2.00000
268 -4.3968 2.00000
269 -4.3516 2.00000
270 -4.3191 2.00000
271 -4.2960 2.00000
272 -4.1487 2.00000
273 -4.1418 2.00000
274 -4.1128 2.00000
275 -4.0819 2.00000
276 -3.9878 2.00000
277 -3.9865 2.00000
278 -3.8625 2.00000
279 -3.8105 2.00000
280 -3.7248 2.00000
281 -3.6070 2.00000
282 -3.5598 2.00000
283 -3.4514 2.00000
284 -3.4448 2.00000
285 -3.4330 2.00000
286 -3.4107 2.00000
287 -3.2828 2.00000
288 -3.1333 2.00000
289 -3.0600 2.00000
290 -2.9879 2.00000
291 -2.9311 2.00000
292 -2.9012 2.00000
293 -2.8725 2.00000
294 -2.8676 2.00000
295 -2.8469 2.00000
296 -2.8105 2.00000
297 -2.7827 2.00000
298 -2.7567 2.00000
299 -2.7432 2.00000
300 -2.6827 2.00000
301 -2.6316 2.00000
302 -2.6267 2.00000
303 -2.6018 2.00000
304 -2.5589 2.00000
305 -2.5151 2.00000
306 -2.4924 2.00000
307 -2.4738 2.00000
308 -2.3923 2.00000
309 -2.3802 2.00000
310 -2.3733 2.00000
311 -2.3587 2.00000
312 -2.3252 2.00000
313 -2.2947 2.00000
314 -2.2916 2.00000
315 -2.2361 2.00000
316 -2.2216 2.00000
317 -2.1908 2.00000
318 -2.0760 2.00000
319 -1.9880 2.00000
320 -1.9393 2.00000
321 -1.8967 2.00000
322 -1.8628 2.00000
323 -1.8490 2.00000
324 -1.8161 2.00000
325 -1.8058 2.00000
326 -1.7901 2.00000
327 -1.7741 2.00000
328 -1.7448 2.00000
329 -1.6907 2.00000
330 -1.6481 2.00000
331 -1.6413 2.00000
332 -1.5669 2.00000
333 -1.5570 2.00000
334 -1.5140 2.00000
335 -1.5078 2.00000
336 -1.4729 2.00000
337 -1.4606 2.00000
338 -1.4175 2.00000
339 -1.3991 2.00000
340 -1.3182 2.00000
341 -1.2203 2.00000
342 -0.8995 2.00339
343 -0.7307 2.04908
344 -0.6606 2.07090
345 -0.5724 1.96775
346 -0.5540 1.90888
347 0.4961 -0.00000
348 0.5903 -0.00000
349 0.7903 -0.00000
350 0.8499 -0.00000
351 1.0306 -0.00000
352 1.1496 -0.00000
353 1.6020 -0.00000
354 1.6174 -0.00000
355 1.7684 -0.00000
356 1.7919 -0.00000
357 1.8481 -0.00000
358 1.9120 -0.00000
359 1.9250 -0.00000
360 2.1160 -0.00000
361 2.1782 -0.00000
362 2.6807 -0.00000
363 2.9173 -0.00000
364 3.0122 -0.00000
365 3.0260 -0.00000
366 3.0742 -0.00000
367 3.1668 -0.00000
368 3.1898 -0.00000
369 3.2182 -0.00000
370 3.2994 -0.00000
371 3.3111 -0.00000
372 3.3516 -0.00000
373 3.3785 -0.00000
374 3.4722 -0.00000
375 3.5429 -0.00000
376 3.5449 -0.00000
377 3.5854 -0.00000
378 3.5999 -0.00000
379 3.6846 -0.00000
380 3.7689 -0.00000
381 3.8052 -0.00000
382 3.9777 -0.00000
383 4.0729 -0.00000
384 4.1716 -0.00000
385 4.3990 -0.00000
386 4.5626 -0.00000
387 4.5915 -0.00000
388 4.6234 -0.00000
389 4.6457 -0.00000
390 4.6636 -0.00000
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392 4.7540 -0.00000
393 4.7947 -0.00000
394 4.8134 -0.00000
395 4.8619 -0.00000
396 4.9317 0.00000
397 4.9463 0.00000
398 4.9782 0.00000
399 4.9988 0.00000
400 5.0228 0.00000
401 5.0396 0.00000
402 5.0897 0.00000
403 5.1002 0.00000
404 5.1326 0.00000
405 5.2161 0.00000
406 5.2441 0.00000
407 5.3693 0.00000
408 5.4143 0.00000
409 5.4644 0.00000
410 5.5304 0.00000
411 5.6013 0.00000
412 5.6631 0.00000
413 5.7016 0.00000
414 5.7933 0.00000
415 5.8719 0.00000
416 5.9391 0.00000
417 5.9800 0.00000
418 6.0714 0.00000
419 6.1447 0.00000
420 6.1698 0.00000
421 6.2157 0.00000
422 6.2730 0.00000
423 6.3212 0.00000
424 6.3544 0.00000
425 6.3599 0.00000
426 6.4267 0.00000
427 6.5056 0.00000
428 6.5593 0.00000
429 6.5906 0.00000
430 6.6658 0.00000
431 6.6962 0.00000
432 6.7121 0.00000
433 6.7270 0.00000
434 6.7733 0.00000
435 6.7871 0.00000
436 6.8431 0.00000
437 6.8747 0.00000
438 6.9097 0.00000
439 6.9264 0.00000
440 6.9865 0.00000
441 6.9964 0.00000
442 7.0234 0.00000
443 7.0618 0.00000
444 7.1250 0.00000
445 7.1362 0.00000
446 7.1671 0.00000
447 7.1874 0.00000
448 7.2141 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.399
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.399 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.116 -4.352 -0.450 -0.030 -0.316 -0.105 -0.003 -0.070
-4.352 2.230 0.285 0.051 0.242 0.067 0.003 0.046
-0.450 0.285 1.883 -0.200 0.248 0.203 -0.039 0.035
-0.030 0.051 -0.200 1.399 0.207 -0.039 0.119 0.027
-0.316 0.242 0.248 0.207 1.527 0.035 0.027 0.131
-0.105 0.067 0.203 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.51711 105.75484 -2938.71462 -202.47863 2257.17913 1127.83251
Hartree 6011.44931 9677.39068 6535.81876 -325.28072 1153.29394 215.13997
E(xc) -2772.14553 -2774.00527 -2771.58121 1.00183 5.79673 4.88943
Local -10840.74528-18506.45969-12283.71067 554.65288 -3339.92271 -1263.63032
n-local -1259.75245 -1258.40130 -1257.04823 -8.18160 0.19609 -5.09815
augment 137.14810 139.42264 140.86096 -0.36873 2.29729 0.25217
Kinetic 11610.44472 11703.20021 11654.23923 -17.27928 -82.00201 -75.49061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3038600 -17.2835065 -24.3213880 2.0657409 -3.1615447 3.8950122
in kB -13.2418555 -11.2720289 -15.8620236 1.3472435 -2.0619093 2.5402652
external PRESSURE = -13.4586360 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.868E+01 0.467E+01 0.600E+02 -.290E-12 -.956E-12 -.714E-12 -.870E+01 -.472E+01 -.600E+02 -.105E-01 0.702E-02 -.110E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60160 5.99168 11.92700 -0.002547 -0.026683 0.013925
0.29698 6.68933 12.52802 0.004458 -0.005095 0.010214
0.38657 7.96361 11.94924 0.004378 -0.010759 0.013235
12.77767 8.07871 10.91445 0.021854 -0.008364 0.027373
1.31045 8.90511 12.39029 -0.002791 0.004154 -0.004533
2.12037 8.48968 13.44237 0.002071 0.003208 0.006917
2.04429 7.20618 0.46358 0.013745 0.018435 0.021908
1.13611 6.25556 0.01207 0.004372 -0.002330 0.007435
2.89459 7.17475 1.68438 -0.032494 0.004932 -0.002979
3.01413 9.31819 0.75122 -0.008852 0.037930 -0.010883
3.65554 9.06850 3.12575 -0.006030 0.007369 -0.020002
4.59044 10.09193 3.27131 -0.013989 -0.003918 -0.017104
4.67666 10.80209 4.47067 0.011601 0.009372 -0.009019
3.82447 10.46818 5.52073 -0.007544 0.016311 0.028556
2.89658 9.42726 5.38583 0.011076 0.018219 0.005078
2.81319 8.72920 4.19416 -0.020531 -0.007979 -0.004332
4.46532 12.26934 7.04990 0.017067 0.028162 -0.008616
5.85342 12.37342 7.08343 0.007283 0.007511 -0.001459
6.43537 0.03173 7.65932 0.006802 -0.002788 0.009894
5.62664 1.03904 8.18878 -0.005003 -0.008119 0.001661
4.23365 0.94235 8.11177 -0.002811 -0.006139 0.008194
3.65888 13.29135 7.53991 -0.003451 0.002439 0.000012
7.18059 2.06233 9.89080 0.015601 -0.029124 0.013695
7.29844 3.43134 10.46546 0.003411 -0.010319 0.000295
6.33942 4.24580 9.85546 0.004964 -0.012835 -0.002595
5.65572 3.44950 8.81202 0.007110 0.008849 0.009980
6.13477 5.57552 10.21172 0.004363 0.006729 -0.003192
7.00758 6.05756 11.18000 -0.003294 0.000128 -0.008021
7.98639 5.25060 11.76570 0.001627 0.012961 -0.000203
8.15629 3.90670 11.45210 0.000496 0.007550 0.006920
8.83834 6.10410 12.62358 -0.008207 -0.005775 -0.011763
7.19973 7.44990 11.66798 -0.015674 0.029032 -0.012414
9.26078 8.56249 12.61722 0.015412 0.017790 -0.002526
10.26396 8.50537 0.05394 -0.015730 -0.005711 -0.009667
11.25422 9.47777 0.08359 -0.006945 0.018827 0.000309
11.22657 10.53295 12.71294 -0.035579 -0.016909 0.015134
10.19186 10.63462 11.78198 0.017627 0.001601 0.016311
9.21091 9.64942 11.72881 0.011848 -0.009795 0.002545
12.58058 11.97419 0.43268 -0.001680 -0.020957 -0.013271
0.44880 12.10636 0.80949 0.002901 0.005271 0.039991
0.76618 12.50170 2.11656 0.012182 -0.007250 0.013055
13.20805 12.79903 3.01381 -0.003094 0.003490 0.024079
11.87547 12.77392 2.57820 -0.007463 0.004224 0.043169
11.55682 12.34867 1.30406 -0.007776 -0.002320 0.018283
12.55558 12.32008 5.31750 -0.019485 0.001542 0.013557
12.60973 13.03375 6.60350 0.005461 0.008951 -0.020964
0.19274 0.48357 6.53794 -0.018120 -0.011812 -0.006849
0.67328 0.53609 5.10785 0.005757 0.016723 0.004243
0.61102 1.17136 7.67693 0.003189 0.002899 0.003146
13.31724 0.96598 8.83182 -0.010932 -0.008537 -0.003389
12.15358 0.20126 8.80842 0.008856 0.013308 0.019347
11.78966 12.89269 7.71404 -0.011812 -0.005280 0.004613
11.45918 0.30748 10.10921 -0.001381 0.000836 -0.009218
0.04726 1.49370 10.25056 0.004144 -0.001077 -0.010840
11.92516 1.47433 12.27733 0.007364 0.003190 -0.015660
10.57651 1.48768 12.68113 -0.004448 -0.001721 -0.005425
10.21177 1.93028 0.41552 0.000980 -0.011143 -0.038139
11.18157 2.39434 1.30546 -0.005748 0.011640 0.009371
12.52618 2.36157 0.92758 -0.003397 -0.007170 -0.023322
12.89806 1.89397 13.20610 0.001381 -0.001530 -0.013667
9.78974 3.38377 3.07771 -0.039747 0.018020 -0.000056
8.83975 4.03016 2.27932 0.000449 -0.004438 0.020949
7.77336 4.71137 2.87286 -0.014960 0.016936 0.008845
7.64276 4.75510 4.26011 0.020369 -0.016317 -0.012918
8.58848 4.09228 5.05628 0.000306 0.008539 -0.024850
9.64956 3.40710 4.47495 -0.004342 0.003357 -0.017891
5.40935 5.37878 5.43460 -0.022398 -0.017846 0.000302
5.13524 6.51884 6.38701 0.007850 -0.001430 0.000033
6.24481 7.37284 6.37696 -0.000414 -0.014581 -0.008096
7.18622 6.88508 5.34308 -0.020646 0.006715 0.019989
6.39125 8.45128 7.24787 0.003732 -0.003336 -0.005222
5.32403 8.65897 8.11093 -0.020767 0.001192 0.002992
4.16902 7.87459 8.07102 0.010877 0.008995 -0.004498
4.04415 6.77235 7.22076 -0.009822 -0.007880 -0.003889
3.16770 8.49880 8.98535 0.000155 -0.003236 -0.010535
5.12651 9.75739 9.09025 0.002054 -0.000442 -0.010000
3.06420 10.78848 10.06566 0.001657 0.008936 -0.001285
1.70034 10.94421 9.79486 -0.010067 0.000962 -0.002542
1.03013 12.11319 10.14781 0.003339 -0.021339 -0.008919
1.73256 13.19282 10.68954 0.006877 0.009961 -0.005000
3.06217 12.99508 11.07875 -0.008093 -0.007236 -0.010602
3.72047 11.79798 10.79318 -0.003245 -0.011020 -0.010433
1.49119 3.64855 10.10347 0.001083 -0.003614 -0.081552
0.09219 3.07009 10.25348 -0.022047 -0.004306 0.058513
12.56816 3.59673 9.26388 -0.015548 -0.013068 -0.002841
12.96663 4.30686 8.18262 -0.044524 0.027862 -0.028923
0.90454 4.53012 7.90752 0.030103 0.009315 -0.014526
1.85946 4.18926 8.80298 -0.015301 -0.007714 -0.003303
11.07957 5.87289 7.96356 0.023797 0.025571 -0.022871
10.87079 6.99813 7.04549 0.007429 -0.006914 0.002352
11.51516 6.71073 5.83374 0.000980 0.007542 -0.008064
12.30299 5.46738 6.02507 0.047875 -0.040670 -0.042247
11.39135 7.53528 4.71697 -0.010327 -0.001529 0.017988
10.63289 8.68193 4.92936 -0.002210 -0.003464 0.018223
10.11084 9.01601 6.18060 0.000661 -0.012878 0.022557
10.18873 8.18201 7.28445 0.008393 -0.012793 -0.020378
9.33540 10.26374 6.05363 -0.025928 0.024502 0.028794
10.09972 9.66565 3.95058 0.010150 -0.002024 -0.082673
8.61527 11.69482 4.16769 -0.000149 0.001933 0.005749
7.82370 11.58368 3.01987 -0.001125 -0.006489 0.006039
7.03014 12.65426 2.60740 0.002645 0.013494 0.002225
7.02983 0.37101 3.35356 0.035906 -0.028944 0.007454
7.86648 0.49536 4.46950 -0.006744 0.000810 -0.011951
8.66028 12.90587 4.87080 -0.022181 -0.002436 -0.012108
5.58338 1.72855 1.94893 0.006886 -0.010172 0.044041
4.39490 2.45686 2.05377 0.010020 -0.007615 -0.009496
3.75365 2.86794 0.88803 0.001601 0.000547 0.007428
4.27870 2.54968 13.16997 0.004014 -0.005574 0.022543
5.46297 1.81791 13.08966 -0.008150 0.002315 0.000323
6.13404 1.41444 0.70499 0.017088 -0.017320 -0.005906
12.06382 6.88359 11.00853 0.006743 -0.016895 0.012946
3.39164 8.49429 1.84808 -0.026709 -0.003928 0.009029
6.18788 2.14920 8.87908 0.002175 -0.002504 0.006928
8.40133 7.44195 12.42216 -0.009671 -0.019602 -0.009889
13.38582 13.01654 4.41779 -0.014604 0.007544 0.027299
12.28235 1.05458 10.95556 0.000789 0.003797 -0.045561
6.71867 5.63310 4.92113 -0.013926 0.012908 0.018231
3.76914 9.66529 9.52555 0.003669 -0.002489 -0.016344
12.04820 5.03597 7.37188 0.001007 0.004592 0.029752
9.30922 10.57727 4.69083 0.005730 -0.015586 0.019131
3.78619 11.09565 6.74325 -0.019235 -0.022354 -0.021824
12.17481 4.87038 12.17245 0.009290 0.005237 -0.002394
12.53382 8.98269 10.12824 0.014068 0.026025 -0.005516
3.09603 6.24302 2.44770 -0.006908 -0.012220 0.008082
3.32384 10.49063 0.60928 0.003103 -0.001115 0.011358
12.25457 11.47829 12.71347 0.025501 0.034116 0.013126
7.76291 1.04730 10.23194 -0.011297 0.006600 0.004072
4.80176 3.82582 8.02099 -0.012630 0.023382 -0.011042
9.75556 5.74368 13.34329 0.003129 -0.016705 0.007124
6.48655 8.41994 11.45840 0.010201 -0.007737 -0.007724
10.93346 2.76756 2.62181 0.041143 -0.029593 -0.031362
11.94730 11.28600 5.07632 -0.007148 0.008485 0.009337
1.50211 1.27198 4.60476 0.001058 -0.002882 0.020555
10.35084 13.31392 10.36148 0.006156 -0.000064 -0.007975
2.25370 3.72058 11.07252 0.052679 -0.002148 0.053304
1.23163 1.01205 10.89107 0.011660 0.006182 -0.012092
4.70957 4.43031 5.14522 0.005575 0.021622 0.013166
8.17983 7.44407 4.90048 0.011816 0.021380 0.003272
2.02914 8.09899 9.19912 -0.000633 -0.012131 -0.001792
5.93841 10.59647 9.43386 0.004261 -0.005972 -0.014394
6.20212 1.44070 3.15421 -0.017337 0.045309 -0.012077
10.52895 5.66921 9.04314 -0.029807 0.003996 0.069214
13.05340 4.90527 5.24653 0.000821 -0.008755 0.017408
8.78114 10.88172 6.95910 -0.018728 0.023233 0.013560
10.24160 9.68481 2.74238 0.014883 -0.018624 0.001707
1.35167 9.91175 11.97994 0.018205 0.006799 0.011985
1.04062 5.26940 0.46646 -0.010278 -0.013248 0.001629
5.22569 10.36292 2.43138 0.013315 0.015155 -0.009404
5.38449 11.62305 4.56664 0.016781 0.004008 -0.005422
2.22027 9.20934 6.21313 -0.001866 -0.011213 -0.011049
2.07347 7.93773 4.07997 -0.018183 -0.009288 -0.002225
6.49665 11.56830 6.73515 0.008628 0.007287 -0.000158
7.51926 0.08806 7.74557 0.002325 -0.002332 0.007491
3.60907 1.72422 8.53847 0.002348 -0.012758 -0.001614
2.58079 13.14996 7.53261 0.010529 0.004518 0.000388
5.37290 6.19355 9.73978 0.001320 0.017083 -0.001990
8.93446 3.29994 11.91485 -0.001466 -0.017489 -0.001045
10.28686 7.69750 0.77670 -0.007148 -0.012813 0.006072
12.02866 9.43327 0.84730 0.006232 -0.000615 0.015962
10.14696 11.48197 11.10093 0.013864 0.009783 -0.004894
8.40889 9.73825 10.99679 0.009302 -0.002814 -0.007022
1.24501 11.84904 0.11035 0.008776 0.008021 0.030053
1.80888 12.53557 2.43225 0.020375 -0.000824 0.008378
11.07764 13.06542 3.26001 -0.021476 0.000857 0.005466
10.51798 12.27887 0.98505 -0.007687 0.008057 0.014742
1.47423 1.83436 7.64660 0.010982 0.002959 -0.003677
10.92692 12.22466 7.74552 -0.004304 -0.002104 -0.002730
9.80931 1.11678 12.00425 -0.019934 -0.008285 -0.002020
9.16435 1.89082 0.71252 -0.013591 -0.007119 -0.016889
13.28480 2.67944 1.64541 0.004607 -0.010988 -0.023730
0.48547 1.85762 12.95211 0.014397 0.000808 -0.002880
8.97006 4.06726 1.20154 -0.012578 0.009050 -0.022734
7.05768 5.24436 2.24597 -0.019705 0.015988 0.000032
8.49893 4.13931 6.14416 0.008992 -0.006330 -0.003699
10.39600 2.90379 5.09079 0.019263 -0.010073 -0.009740
7.26494 9.10221 7.25653 0.009596 0.007614 -0.002675
3.14897 6.15469 7.20340 -0.006916 -0.003714 -0.001524
1.12520 10.14458 9.33548 -0.003110 -0.005413 -0.001312
13.43156 12.13638 9.98634 -0.000687 -0.001863 -0.005412
3.59053 0.32601 11.59629 -0.001787 -0.009957 -0.006955
4.75978 11.68018 11.08738 0.003105 -0.007854 -0.003920
13.23008 3.36662 11.26574 0.010091 -0.004009 -0.057590
11.51200 3.42785 9.46771 -0.013121 0.004499 -0.001082
1.17836 5.00582 6.96537 0.002923 -0.004673 -0.005077
2.91177 4.40389 8.62331 0.012989 0.000379 -0.001076
11.82426 7.28805 3.74776 0.012910 -0.024830 -0.010027
9.74057 8.42578 8.24732 -0.017708 0.022998 0.010891
7.80293 10.64726 2.46375 0.002896 -0.018653 0.004462
6.37685 12.54044 1.74387 0.001060 -0.009602 -0.010587
7.85317 1.42987 5.02589 -0.008666 0.021408 -0.004841
9.29004 12.99963 5.75319 -0.006405 0.006643 0.005469
4.00652 2.70330 3.04247 -0.006413 0.010292 0.015452
2.83399 3.44890 0.96489 -0.014969 0.018176 0.008454
5.88039 1.54245 12.12117 0.013706 -0.007076 -0.003576
7.07013 0.86453 0.62711 0.023144 -0.016256 -0.000048
11.28071 6.63176 10.39607 0.022887 -0.003552 0.007585
3.76165 2.87501 12.26980 -0.024507 0.007242 -0.010658
-----------------------------------------------------------------------------------
total drift: -0.031254 -0.045391 0.046759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6062374053 eV
energy without entropy= -1428.6562825532 energy(sigma->0) = -1428.62291912
d Force = 0.1209150E-04[-0.663E-06, 0.248E-04] d Energy = 0.1189725E-04 0.194E-06
d Force = 0.3051010E+00[ 0.305E+00, 0.305E+00] d Ewald = 0.3051013E+00-0.262E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1332745E-02 (-0.3235097E-01)
number of electron 692.0000032 magnetization
augmentation part 29.4976852 magnetization
free energy = -0.142860756801E+04 energy without entropy= -0.142865772671E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5669406E-03 (-0.7301458E-03)
number of electron 692.0000032 magnetization
augmentation part 29.4987065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8962
0.8962
free energy = -0.142860813495E+04 energy without entropy= -0.142865835558E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.4637190E-04 (-0.2372318E-04)
number of electron 692.0000032 magnetization
augmentation part 29.4985836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
0.9751 1.7806
free energy = -0.142860808857E+04 energy without entropy= -0.142865826718E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1078270E-04 (-0.1035751E-04)
number of electron 692.0000032 magnetization
augmentation part 29.4982882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
2.2383 0.9089 0.9089
free energy = -0.142860807779E+04 energy without entropy= -0.142865831436E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3248351E-06 (-0.1732575E-05)
number of electron 692.0000032 magnetization
augmentation part 29.4982882 magnetization
free energy = -0.142860807812E+04 energy without entropy= -0.142865829165E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1561 2 -55.2421 3 -55.2627 4 -57.1783 5 -55.1047
6 -55.3095 7 -55.3250 8 -55.2069 9 -57.2477 10 -57.2678
11 -55.3641 12 -54.4418 13 -54.3245 14 -55.8728 15 -54.3764
16 -54.4927 17 -55.6890 18 -54.2650 19 -54.3682 20 -55.4148
21 -54.4211 22 -54.2592 23 -57.4334 24 -55.5444 25 -55.5417
26 -57.4760 27 -55.4436 28 -55.5499 29 -55.5156 30 -55.3636
31 -57.4113 32 -57.4593 33 -55.3389 34 -54.1396 35 -54.0906
36 -55.4548 37 -53.9023 38 -54.1614 39 -55.5969 40 -54.1662
41 -54.3350 42 -55.2921 43 -54.2892 44 -54.1491 45 -57.3299
46 -55.3543 47 -55.4354 48 -57.3218 49 -55.2993 50 -55.5042
51 -55.2770 52 -55.2193 53 -56.9652 54 -57.5155 55 -55.4021
56 -54.2299 57 -54.3142 58 -55.7207 59 -54.2003 60 -54.2977
61 -55.9976 62 -54.3949 63 -54.5741 64 -55.4226 65 -54.6807
66 -54.5271 67 -57.2344 68 -55.4056 69 -55.4073 70 -57.2965
71 -55.2465 72 -55.3514 73 -55.3965 74 -55.3258 75 -57.3357
76 -57.1861 77 -55.3212 78 -54.1791 79 -54.2328 80 -55.7592
81 -54.1494 82 -54.2028 83 -56.4577 84 -55.0439 85 -55.0403
86 -56.0555 87 -55.1916 88 -54.6314 89 -57.8737 90 -55.6076
91 -55.6146 92 -57.7265 93 -55.4208 94 -55.4495 95 -55.4308
96 -55.4090 97 -57.3600 98 -57.3041 99 -55.4685 100 -54.5601
101 -54.4477 102 -55.8842 103 -54.3342 104 -54.5377 105 -55.4929
106 -53.8179 107 -53.8773 108 -53.6837 109 -54.0067 110 -54.0751
111 -70.2814 112 -70.6231 113 -70.9154 114 -70.8798 115 -70.7042
116 -70.5704 117 -70.6095 118 -70.7026 119 -71.1948 120 -70.8090
121 -77.2584 122 -75.8488 123 -75.8164 124 -75.9449 125 -76.0019
126 -76.8839 127 -76.1062 128 -76.1917 129 -76.1494 130 -76.1627
131 -77.3098 132 -76.1013 133 -75.9498 134 -75.5395 135 -75.7580
136 -77.1939 137 -75.8637 138 -76.0263 139 -76.0181 140 -75.8892
141 -77.1565 142 -76.6880 143 -76.4482 144 -76.0748 145 -75.9937
146 -37.9620 147 -38.1141 148 -37.6275 149 -37.6355 150 -37.7530
151 -37.7661 152 -37.4865 153 -37.5129 154 -37.7509 155 -37.6521
156 -38.4143 157 -38.2240 158 -37.2949 159 -37.4256 160 -36.9709
161 -37.2926 162 -37.3445 163 -37.4349 164 -37.5880 165 -37.4548
166 -38.2878 167 -38.1220 168 -37.2625 169 -37.7256 170 -37.4170
171 -37.4415 172 -37.6322 173 -37.7277 174 -38.0383 175 -37.8727
176 -38.1808 177 -38.2712 178 -37.2745 179 -37.6845 180 -37.3811
181 -37.2093 182 -37.8698 183 -38.1171 184 -38.1947 185 -37.7451
186 -38.3362 187 -38.3744 188 -37.7164 189 -37.7660 190 -37.6125
191 -37.8249 192 -36.9122 193 -37.0647 194 -37.3614 195 -37.6022
196 -39.8572 197 -36.8455
E-fermi : -0.4176 XC(G=0): -7.3490 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9812 2.00000
2 -22.6628 2.00000
3 -22.6412 2.00000
4 -22.6256 2.00000
5 -22.6065 2.00000
6 -22.5801 2.00000
7 -22.5736 2.00000
8 -22.5413 2.00000
9 -22.4641 2.00000
10 -22.4434 2.00000
11 -22.4033 2.00000
12 -22.3923 2.00000
13 -22.3520 2.00000
14 -22.2935 2.00000
15 -22.2264 2.00000
16 -22.1066 2.00000
17 -22.0918 2.00000
18 -21.9875 2.00000
19 -21.9388 2.00000
20 -21.8932 2.00000
21 -21.8840 2.00000
22 -21.8706 2.00000
23 -21.7948 2.00000
24 -21.7410 2.00000
25 -21.4833 2.00000
26 -20.2713 2.00000
27 -19.9471 2.00000
28 -19.8886 2.00000
29 -19.8762 2.00000
30 -19.7486 2.00000
31 -19.7170 2.00000
32 -19.7069 2.00000
33 -19.6931 2.00000
34 -19.6464 2.00000
35 -19.3785 2.00000
36 -18.1665 2.00000
37 -18.1014 2.00000
38 -17.9519 2.00000
39 -17.9263 2.00000
40 -17.7446 2.00000
41 -17.2858 2.00000
42 -17.1291 2.00000
43 -17.1128 2.00000
44 -16.9806 2.00000
45 -16.9028 2.00000
46 -16.8404 2.00000
47 -16.7639 2.00000
48 -16.6891 2.00000
49 -16.5930 2.00000
50 -16.4236 2.00000
51 -16.0244 2.00000
52 -15.9534 2.00000
53 -15.8583 2.00000
54 -15.7508 2.00000
55 -15.6197 2.00000
56 -15.3513 2.00000
57 -15.2745 2.00000
58 -15.2496 2.00000
59 -15.0609 2.00000
60 -14.9957 2.00000
61 -14.9726 2.00000
62 -14.7824 2.00000
63 -14.7550 2.00000
64 -14.7228 2.00000
65 -14.4210 2.00000
66 -14.3412 2.00000
67 -14.2868 2.00000
68 -14.2136 2.00000
69 -14.1975 2.00000
70 -14.1756 2.00000
71 -14.0835 2.00000
72 -14.0234 2.00000
73 -13.9847 2.00000
74 -13.9683 2.00000
75 -13.9291 2.00000
76 -13.8698 2.00000
77 -13.7207 2.00000
78 -13.6638 2.00000
79 -13.5007 2.00000
80 -13.3985 2.00000
81 -13.0376 2.00000
82 -12.9204 2.00000
83 -12.8812 2.00000
84 -12.7814 2.00000
85 -12.6629 2.00000
86 -12.5534 2.00000
87 -12.5408 2.00000
88 -12.5110 2.00000
89 -12.4451 2.00000
90 -12.2865 2.00000
91 -12.1672 2.00000
92 -11.9954 2.00000
93 -11.9637 2.00000
94 -11.7327 2.00000
95 -11.6979 2.00000
96 -11.6191 2.00000
97 -11.4643 2.00000
98 -11.4500 2.00000
99 -11.3313 2.00000
100 -11.2061 2.00000
101 -11.1588 2.00000
102 -11.0773 2.00000
103 -11.0436 2.00000
104 -10.9913 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.89377 106.72019 -2937.89111 -201.10724 2258.25670 1128.88786
Hartree 6012.11908 9677.56843 6536.34626 -324.60577 1153.81672 215.59237
E(xc) -2772.15983 -2774.01440 -2771.59914 1.00442 5.79840 4.89100
Local -10841.22805-18507.36594-12285.12947 552.73020 -3341.40388 -1265.02978
n-local -1259.71781 -1258.39913 -1257.11231 -8.18369 0.18176 -5.10456
augment 137.12966 139.40415 140.85518 -0.37273 2.29643 0.25020
Kinetic 11610.34559 11702.95029 11654.98216 -17.36105 -82.04192 -75.41084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5907577 -17.3220250 -23.7340441 2.1041423 -3.0957933 4.0762354
in kB -13.4289657 -11.2971500 -15.4789672 1.3722883 -2.0190273 2.6584561
external PRESSURE = -13.4016943 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.751E+02 -.194E+01 0.962E+01 -.807E+02 0.156E+01 -.113E+02 0.558E+01 0.383E+00 0.169E+01 -.979E-03 0.419E-04 0.664E-03
-.518E+02 -.366E+02 0.301E+02 0.565E+02 0.402E+02 -.303E+02 -.469E+01 -.362E+01 0.255E+00 -.104E-03 0.111E-03 -.258E-03
0.482E+02 0.328E+02 -.625E+01 -.529E+02 -.364E+02 0.647E+01 0.468E+01 0.362E+01 -.226E+00 -.149E-03 0.120E-03 -.416E-03
0.655E+02 0.179E+02 0.127E+02 -.697E+02 -.201E+02 -.164E+02 0.418E+01 0.216E+01 0.375E+01 -.635E-03 0.156E-04 0.743E-04
0.653E+02 0.122E+02 -.867E+01 -.709E+02 -.125E+02 0.102E+02 0.555E+01 0.234E+00 -.157E+01 -.860E-03 -.173E-03 0.587E-03
-.622E+02 -.321E+02 -.495E+02 0.662E+02 0.338E+02 0.533E+02 -.401E+01 -.167E+01 -.384E+01 0.311E-03 0.342E-03 0.664E-03
-.710E+02 -.833E+01 -.312E+02 0.768E+02 0.811E+01 0.299E+02 -.576E+01 0.224E+00 0.133E+01 0.407E-03 0.172E-03 0.269E-03
0.114E+02 -.754E+01 0.426E+02 -.107E+02 0.785E+01 -.485E+02 -.758E+00 -.301E+00 0.589E+01 -.322E-03 -.244E-03 0.549E-03
0.482E+02 -.339E+02 0.473E+02 -.521E+02 0.367E+02 -.507E+02 0.383E+01 -.282E+01 0.333E+01 0.489E-04 -.529E-03 0.473E-03
-.170E+01 0.148E+02 -.595E+02 0.124E+01 -.145E+02 0.652E+02 0.469E+00 -.226E+00 -.569E+01 -.125E-03 -.130E-03 -.302E-03
-.374E+02 0.287E+02 -.383E+02 0.414E+02 -.314E+02 0.415E+02 -.396E+01 0.266E+01 -.322E+01 -.236E-04 -.428E-04 -.120E-03
-.403E+02 -.252E+02 -.986E+01 0.451E+02 0.288E+02 0.995E+01 -.473E+01 -.360E+01 -.954E-01 0.362E-03 0.147E-03 -.293E-03
0.555E+02 0.320E+02 0.183E+02 -.604E+02 -.354E+02 -.184E+02 0.486E+01 0.338E+01 0.100E+00 0.105E-03 -.133E-03 -.379E-03
0.415E+02 0.309E+02 0.386E+02 -.447E+02 -.354E+02 -.411E+02 0.323E+01 0.444E+01 0.245E+01 0.820E-04 0.102E-03 -.176E-03
0.479E+02 0.296E+02 0.112E+02 -.538E+02 -.297E+02 -.121E+02 0.588E+01 0.304E-01 0.838E+00 0.159E-04 0.928E-04 -.361E-03
-.456E+02 -.330E+02 -.477E+02 0.484E+02 0.373E+02 0.505E+02 -.281E+01 -.426E+01 -.279E+01 0.459E-03 0.275E-03 0.405E-03
-.679E+02 -.679E+01 -.523E+02 0.736E+02 0.613E+01 0.539E+02 -.575E+01 0.661E+00 -.156E+01 0.331E-03 0.137E-03 0.165E-03
0.666E+01 -.258E+02 -.575E+02 -.835E+01 0.274E+02 0.627E+02 0.170E+01 -.164E+01 -.516E+01 -.142E-03 -.914E-04 0.117E-03
0.734E+02 0.117E+02 -.128E+00 -.791E+02 -.125E+02 0.126E+01 0.573E+01 0.816E+00 -.113E+01 -.998E-04 -.747E-04 -.425E-03
-.338E+02 -.269E+02 0.654E+02 0.354E+02 0.294E+02 -.706E+02 -.153E+01 -.247E+01 0.516E+01 -.156E-03 0.382E-04 -.607E-03
-.414E+02 -.185E+02 0.139E+02 0.471E+02 0.196E+02 -.149E+02 -.575E+01 -.110E+01 0.982E+00 0.119E-03 -.693E-04 -.503E-03
-.408E+02 0.217E+02 0.638E+02 0.432E+02 -.231E+02 -.691E+02 -.233E+01 0.134E+01 0.526E+01 -.465E-04 -.228E-03 0.140E-03
0.240E+02 -.181E+02 -.574E+02 -.264E+02 0.194E+02 0.626E+02 0.240E+01 -.138E+01 -.523E+01 -.959E-04 0.220E-03 -.611E-03
0.227E+02 0.498E+02 0.552E+02 -.228E+02 -.549E+02 -.582E+02 0.484E-01 0.503E+01 0.302E+01 0.175E-03 0.605E-03 0.567E-03
0.380E+02 0.216E+02 0.616E+02 -.415E+02 -.222E+02 -.663E+02 0.352E+01 0.625E+00 0.465E+01 0.360E-03 0.102E-02 0.758E-03
0.546E-01 -.462E+02 -.373E+02 -.163E+00 0.513E+02 0.402E+02 0.996E-01 -.506E+01 -.297E+01 -.482E-03 -.431E-03 -.113E-02
-.277E+02 -.340E+02 -.468E+02 0.310E+02 0.345E+02 0.516E+02 -.334E+01 -.487E+00 -.477E+01 -.294E-03 -.964E-04 -.485E-03
0.381E+02 -.161E+02 -.448E+02 -.402E+02 0.175E+02 0.502E+02 0.210E+01 -.136E+01 -.534E+01 0.989E-03 -.501E-03 -.248E-03
0.441E+02 -.293E+02 -.179E+02 -.489E+02 0.324E+02 0.183E+02 0.484E+01 -.309E+01 -.427E+00 0.653E-03 -.390E-03 0.196E-03
-.146E+02 0.259E+02 0.252E+02 0.168E+02 -.274E+02 -.303E+02 -.221E+01 0.150E+01 0.508E+01 0.506E-04 -.572E-04 0.679E-03
-.399E+02 0.359E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.495E+01 0.293E+01 0.472E+00 -.795E-03 0.321E-03 0.108E-02
0.563E+02 0.264E+01 0.321E+02 -.619E+02 -.448E+01 -.364E+02 0.557E+01 0.183E+01 0.433E+01 -.694E-03 -.500E-03 -.755E-03
0.970E+01 -.183E+02 0.179E+02 -.126E+02 0.201E+02 -.227E+02 0.289E+01 -.183E+01 0.486E+01 0.576E-03 -.355E-03 0.100E-02
-----------------------------------------------------------------------------------------------
0.868E+01 0.460E+01 0.598E+02 0.785E-12 -.259E-12 -.245E-12 -.868E+01 -.466E+01 -.598E+02 -.228E-01 0.126E-01 -.737E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60187 5.99088 11.92772 0.005872 0.013894 -0.002998
0.29744 6.68905 12.52877 -0.009627 -0.006872 -0.002205
0.38703 7.96334 11.95002 0.000153 -0.007651 0.007271
12.77869 8.07860 10.91552 -0.008268 0.016351 -0.016381
1.31064 8.90516 12.39052 -0.001579 -0.004134 -0.001334
2.12033 8.49006 13.44248 0.006358 0.005653 0.011885
2.04425 7.20675 0.46389 0.000651 0.001432 0.017989
1.13632 6.25555 0.01250 0.012365 0.004802 0.011697
2.89322 7.17511 1.68471 -0.007511 -0.011188 0.016818
3.01366 9.31917 0.75131 -0.014850 -0.008148 -0.002472
3.65465 9.06865 3.12525 -0.005335 0.010980 -0.005326
4.58975 10.09190 3.27079 -0.004579 0.003271 -0.010446
4.67707 10.80219 4.46991 -0.004092 0.013222 0.020844
3.82463 10.46888 5.52075 -0.007101 -0.003290 -0.002185
2.89695 9.42747 5.38525 0.006684 0.019595 0.008945
2.81250 8.72912 4.19378 -0.007690 0.001816 -0.000863
4.46569 12.26986 7.04900 0.003951 0.013814 0.002584
5.85356 12.37369 7.08348 0.012934 0.004985 -0.005761
6.43548 0.03171 7.65985 0.012196 -0.000321 0.007502
5.62666 1.03897 8.18916 -0.006230 -0.007548 0.000005
4.23371 0.94180 8.11204 0.001862 0.003041 0.009142
3.65915 13.29103 7.53989 -0.010245 0.013570 -0.000784
7.18088 2.06161 9.89114 -0.008930 0.017831 0.003066
7.29878 3.43098 10.46565 -0.004730 -0.006486 -0.004296
6.33984 4.24552 9.85562 0.000825 0.003588 -0.002579
5.65604 3.44963 8.81232 -0.018626 0.016072 -0.014008
6.13504 5.57572 10.21153 -0.000781 -0.006223 -0.010249
7.00745 6.05784 11.17968 0.003113 0.000611 -0.003508
7.98625 5.25089 11.76542 0.001191 -0.002186 -0.002633
8.15620 3.90678 11.45220 -0.000367 0.009305 0.005487
8.83804 6.10381 12.62309 0.010595 -0.005881 0.008215
7.19960 7.45049 11.66756 0.003422 -0.018429 -0.009058
9.26055 8.56226 12.61691 0.015181 0.011136 0.000433
10.26328 8.50522 0.05352 0.016163 0.009178 0.008717
11.25383 9.47832 0.08370 -0.015922 -0.011544 0.017873
11.22627 10.53370 12.71393 -0.019130 -0.018423 0.004134
10.19274 10.63474 11.78259 -0.019492 -0.002459 -0.004228
9.21162 9.64912 11.72896 0.013124 0.008492 -0.008138
12.58048 11.97365 0.43345 0.004925 -0.000658 0.005064
0.44877 12.10666 0.81128 -0.005948 -0.012384 0.002813
0.76627 12.50153 2.11797 0.018667 -0.002028 0.021144
13.20833 12.79895 3.01533 -0.016954 0.003555 0.003263
11.87561 12.77379 2.57947 -0.007170 0.002285 0.031218
11.55670 12.34884 1.30534 0.002556 -0.015968 -0.006201
12.55475 12.32028 5.31782 -0.006180 0.014320 0.015261
12.60937 13.03407 6.60329 -0.006948 0.003525 -0.000933
0.19229 0.48352 6.53800 -0.005196 0.000107 -0.008372
0.67295 0.53631 5.10786 -0.002983 0.009600 0.033364
0.61109 1.17130 7.67691 0.000036 -0.000829 -0.004598
13.31724 0.96587 8.83156 -0.002231 -0.001874 0.000435
12.15383 0.20127 8.80847 -0.005614 0.001426 0.007721
11.78956 12.89271 7.71408 0.003693 0.007590 0.004257
11.45915 0.30761 10.10897 0.005397 -0.000908 -0.020742
0.04725 1.49390 10.25001 0.008570 -0.007948 -0.012867
11.92564 1.47427 12.27606 -0.011340 0.006175 -0.002548
10.57691 1.48749 12.68055 -0.008116 -0.008377 -0.026293
10.21178 1.92993 0.41424 -0.014070 0.004743 0.007057
11.18112 2.39461 1.30506 0.015926 -0.005258 -0.020229
12.52596 2.36113 0.92632 -0.014692 0.004160 0.004436
12.89796 1.89372 13.20512 0.020564 -0.001095 -0.016578
9.78964 3.38352 3.07710 -0.020919 0.011590 -0.005199
8.83968 4.03017 2.27999 -0.027539 0.014443 0.000741
7.77289 4.71200 2.87365 -0.006720 0.011043 -0.033584
7.64235 4.75564 4.26014 0.021159 -0.013257 0.000119
8.58866 4.09254 5.05495 0.011448 -0.002539 -0.005754
9.64986 3.40702 4.47355 -0.009426 0.004149 0.028007
5.40902 5.37857 5.43470 -0.001030 0.027859 0.022511
5.13523 6.51858 6.38719 -0.000948 -0.000087 0.001365
6.24469 7.37254 6.37694 0.000151 -0.001211 0.002415
7.18583 6.88517 5.34342 0.012826 0.026383 0.006400
6.39143 8.45117 7.24762 -0.005514 -0.001159 0.000348
5.32377 8.65883 8.11055 -0.001874 0.008045 0.000247
4.16900 7.87457 8.07061 0.004000 0.004630 -0.004373
4.04394 6.77219 7.22060 0.001240 -0.002773 -0.004077
3.16776 8.49867 8.98484 -0.005997 -0.005410 -0.008202
5.12639 9.75739 9.08992 0.004362 -0.007572 -0.019259
3.06433 10.78834 10.06522 -0.004220 0.003417 -0.002919
1.70045 10.94402 9.79479 -0.012000 -0.003817 -0.006445
1.03020 12.11274 10.14764 -0.001483 -0.004627 -0.006295
1.73241 13.19286 10.68901 0.011496 0.005738 -0.002249
3.06187 12.99465 11.07833 -0.002621 -0.002118 -0.008589
3.72040 11.79758 10.79277 0.003141 -0.004668 -0.005890
1.49144 3.64838 10.10224 0.052077 -0.008607 0.026524
0.09220 3.06933 10.25294 -0.011045 0.024226 0.037847
12.56772 3.59685 9.26346 -0.014188 -0.019696 0.002688
12.96568 4.30739 8.18231 -0.005443 0.011826 -0.011999
0.90432 4.53015 7.90745 0.004265 0.007136 -0.020358
1.85903 4.18909 8.80243 0.037315 -0.001550 0.005398
11.08010 5.87403 7.96349 -0.022834 -0.020501 0.072701
10.87112 6.99778 7.04532 0.006415 0.004961 -0.004273
11.51559 6.71035 5.83353 0.001423 -0.005500 0.010383
12.30391 5.46637 6.02473 -0.007419 0.012347 -0.001957
11.39104 7.53508 4.71762 -0.004917 0.003754 -0.002181
10.63262 8.68197 4.92992 0.003458 -0.009573 0.004063
10.11054 9.01597 6.18133 -0.001352 0.006981 -0.012509
10.18882 8.18158 7.28386 0.001646 -0.013692 0.010675
9.33474 10.26406 6.05461 -0.010324 0.011739 -0.000643
10.10005 9.66510 3.94950 -0.001642 -0.002722 0.012517
8.61515 11.69450 4.16788 0.005106 -0.001393 0.015394
7.82376 11.58335 3.02040 -0.009999 -0.000930 -0.008911
7.03050 12.65443 2.60763 0.008787 -0.006515 -0.001093
7.03030 0.37106 3.35310 0.009346 -0.003675 0.003541
7.86576 0.49569 4.46877 0.020573 0.005047 0.021924
8.65925 12.90605 4.87042 -0.004332 -0.008753 0.000199
5.58386 1.72780 1.94934 -0.007504 0.009315 0.016890
4.39530 2.45662 2.05342 0.008647 -0.008196 0.012481
3.75364 2.86804 0.88829 -0.019278 0.012304 0.015558
4.27852 2.54965 13.17075 0.005325 -0.005810 -0.006928
5.46286 1.81784 13.09017 -0.003633 -0.001631 0.003751
6.13454 1.41381 0.70486 0.011308 -0.014900 0.015238
12.06441 6.88345 11.00905 0.019696 -0.016333 0.024194
3.39009 8.49480 1.84838 -0.021967 -0.011318 0.000744
6.18773 2.14931 8.87921 0.008087 -0.011818 0.010059
8.40099 7.44161 12.42169 0.003858 -0.003019 -0.002367
13.38531 13.01725 4.41839 -0.015040 -0.005095 0.027284
12.28229 1.05521 10.95452 0.001680 -0.002766 -0.033293
6.71833 5.63353 4.92172 0.003196 -0.007143 -0.000222
3.76900 9.66523 9.52479 0.007804 0.004145 -0.009566
12.04836 5.03641 7.37207 -0.011885 0.011663 0.025728
9.30946 10.57653 4.69097 -0.013078 0.014903 0.017200
3.78585 11.09600 6.74311 -0.007311 -0.014969 -0.026016
12.17480 4.86992 12.17240 0.004714 -0.015741 0.005507
12.53459 8.98299 10.12864 0.026876 -0.014281 0.031872
3.09553 6.24257 2.44762 -0.015067 0.018045 -0.010545
3.32416 10.49094 0.60977 0.008210 0.030662 0.004181
12.25469 11.47880 12.71357 0.026171 0.033685 0.035073
7.76270 1.04699 10.23230 0.005056 -0.025968 0.011708
4.80181 3.82675 8.02107 0.014428 0.007260 0.013547
9.75526 5.74300 13.34328 -0.015879 -0.005444 -0.009240
6.48677 8.42005 11.45801 -0.012640 0.027489 -0.013332
10.93376 2.76700 2.62134 0.024783 -0.020334 -0.032423
11.94679 11.28614 5.07684 -0.009089 0.003486 0.004210
1.50230 1.27200 4.60591 0.011411 0.005854 0.004711
10.35096 13.31384 10.36106 0.001345 -0.000598 -0.003657
2.25513 3.72054 11.07268 -0.025835 -0.008419 -0.047354
1.23203 1.01247 10.89042 0.005731 -0.003913 -0.014231
4.70929 4.43083 5.14577 -0.019107 -0.021144 -0.004697
8.17981 7.44492 4.90101 -0.021201 -0.002577 0.013842
2.02936 8.09853 9.19902 0.001030 -0.010240 -0.002369
5.93870 10.59622 9.43317 0.000208 -0.004218 -0.010879
6.20252 1.44166 3.15430 -0.003541 0.018671 -0.010185
10.52849 5.66976 9.04437 0.024272 0.025557 -0.031985
13.05386 4.90443 5.24707 0.037060 -0.038445 -0.020820
8.78027 10.88293 6.95935 -0.013082 0.015234 0.008310
10.24222 9.68413 2.74214 0.017947 -0.015018 -0.047334
1.35255 9.91159 11.98074 0.013881 0.017265 0.003071
1.04007 5.26930 0.46614 -0.005169 -0.016270 0.008718
5.22589 10.36358 2.43189 0.010827 0.009851 -0.017836
5.38515 11.62317 4.56650 0.013149 -0.002956 -0.011824
2.22047 9.20884 6.21209 -0.002538 -0.008383 -0.004401
2.07283 7.93749 4.07995 -0.016828 -0.006476 -0.001341
6.49691 11.56878 6.73520 0.009498 0.004943 -0.001093
7.51951 0.08798 7.74592 -0.002051 -0.002458 0.008037
3.60913 1.72373 8.53842 0.000321 -0.011164 0.000763
2.58097 13.15021 7.53265 0.011611 0.001069 -0.000664
5.37325 6.19427 9.73994 0.002464 0.010811 -0.003866
8.93393 3.29938 11.91449 0.004076 -0.014796 0.005001
10.28639 7.69736 0.77648 -0.006549 -0.010028 0.002543
12.02857 9.43349 0.84740 -0.000645 -0.002060 0.012027
10.14774 11.48197 11.10117 0.014119 0.005959 -0.002011
8.40962 9.73787 10.99695 0.010696 0.000296 -0.010579
1.24530 11.84949 0.11196 0.002225 0.010866 0.036045
1.80951 12.53546 2.43224 0.014864 0.000410 0.013480
11.07669 13.06531 3.25979 -0.017914 0.003774 0.015540
10.51779 12.27922 0.98572 -0.002089 0.009986 0.020476
1.47438 1.83424 7.64648 0.009782 0.001679 -0.004105
10.92722 12.22493 7.74537 -0.016653 -0.010829 -0.000748
9.80857 1.11664 12.00476 -0.011151 -0.008418 -0.006226
9.16382 1.89048 0.71172 0.005096 -0.007909 -0.026312
13.28500 2.67886 1.64413 -0.000648 -0.013306 -0.027951
0.48592 1.85772 12.95222 0.004820 -0.000013 -0.005198
8.96948 4.06753 1.20218 -0.013292 0.009356 -0.024555
7.05692 5.24494 2.24643 -0.009952 0.009960 0.004454
8.49924 4.13909 6.14279 0.011132 -0.006390 -0.000412
10.39654 2.90358 5.08985 0.007150 -0.002350 -0.017922
7.26512 9.10239 7.25643 0.004228 0.002528 -0.003452
3.14894 6.15475 7.20336 -0.014116 -0.008949 -0.001960
1.12515 10.14453 9.33553 -0.003587 -0.008149 -0.002277
13.43167 12.13640 9.98614 -0.001888 -0.005342 -0.006262
3.59041 0.32549 11.59592 -0.002324 -0.010314 -0.007344
4.75982 11.67976 11.08715 -0.001808 -0.006202 -0.005265
13.23009 3.36690 11.26444 0.008926 -0.004005 -0.043683
11.51146 3.42807 9.46758 -0.009040 0.004564 -0.001182
1.17868 5.00537 6.96561 0.003193 0.001693 -0.014631
2.91252 4.40385 8.62344 -0.020799 -0.005349 -0.000924
11.82434 7.28710 3.74860 0.008176 -0.017927 -0.008787
9.74039 8.42666 8.24632 -0.014930 0.013997 0.014189
7.80316 10.64685 2.46433 0.000199 -0.016310 0.003560
6.37754 12.54031 1.74436 -0.006677 -0.010300 -0.020821
7.85274 1.43053 5.02541 -0.009431 0.009497 -0.012207
9.28936 12.99968 5.75274 -0.010706 0.009705 0.003302
4.00641 2.70365 3.04200 -0.000369 0.006695 0.012048
2.83347 3.44963 0.96518 0.006988 0.004194 0.008580
5.88072 1.54233 12.12214 0.011710 -0.006327 -0.013632
7.07095 0.86395 0.62721 0.015758 -0.011800 -0.003481
11.28165 6.63141 10.39636 0.019095 -0.001951 0.003296
3.76096 2.87505 12.27057 -0.017433 0.003715 -0.005899
-----------------------------------------------------------------------------------
total drift: -0.031090 -0.048407 0.048651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6080781165 eV
energy without entropy= -1428.6582916457 energy(sigma->0) = -1428.62481596
d Force = 0.1842015E-02[ 0.606E-03, 0.308E-02] d Energy = 0.1840711E-02 0.130E-05
d Force =-0.1412253E+01[-0.142E+01,-0.141E+01] d Ewald =-0.1412254E+01 0.127E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001841 1 .order -0.001842 -0.003078 -0.000606
(g-gl).g = 0.670E-02 g.g = 0.677E-02 gl.gl = 0.871E-02
g(Force) = 0.677E-02 g(Stress)= 0.000E+00 ortho = 0.179E-04
gamma = 0.76908
trial = 0.45358
opt step = 0.56482 (harmonic = 0.56482) maximal distance =0.00222939
next E = -1428.608154 (d E = -0.00192)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4445234E-04 (-0.1948199E-02)
number of electron 692.0000033 magnetization
augmentation part 29.4981469 magnetization
free energy = -0.142860812224E+04 energy without entropy= -0.142865840793E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3613347E-04 (-0.4470531E-04)
number of electron 692.0000033 magnetization
augmentation part 29.4983759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9278
0.9278
free energy = -0.142860815838E+04 energy without entropy= -0.142865846412E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.2557717E-05 (-0.1183706E-05)
number of electron 692.0000033 magnetization
augmentation part 29.4983759 magnetization
free energy = -0.142860815582E+04 energy without entropy= -0.142865846288E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1560 2 -55.2424 3 -55.2632 4 -57.1768 5 -55.1048
6 -55.3098 7 -55.3253 8 -55.2071 9 -57.2473 10 -57.2684
11 -55.3632 12 -54.4410 13 -54.3238 14 -55.8718 15 -54.3751
16 -54.4920 17 -55.6889 18 -54.2651 19 -54.3684 20 -55.4147
21 -54.4207 22 -54.2591 23 -57.4341 24 -55.5442 25 -55.5415
26 -57.4752 27 -55.4434 28 -55.5496 29 -55.5154 30 -55.3635
31 -57.4110 32 -57.4601 33 -55.3389 34 -54.1395 35 -54.0905
36 -55.4546 37 -53.9021 38 -54.1611 39 -55.5964 40 -54.1656
41 -54.3350 42 -55.2921 43 -54.2892 44 -54.1489 45 -57.3308
46 -55.3548 47 -55.4355 48 -57.3220 49 -55.2996 50 -55.5046
51 -55.2773 52 -55.2196 53 -56.9657 54 -57.5156 55 -55.4023
56 -54.2298 57 -54.3142 58 -55.7206 59 -54.1995 60 -54.2972
61 -55.9978 62 -54.3952 63 -54.5747 64 -55.4234 65 -54.6805
66 -54.5274 67 -57.2354 68 -55.4055 69 -55.4073 70 -57.2964
71 -55.2466 72 -55.3512 73 -55.3966 74 -55.3260 75 -57.3355
76 -57.1856 77 -55.3209 78 -54.1788 79 -54.2326 80 -55.7588
81 -54.1488 82 -54.2024 83 -56.4564 84 -55.0437 85 -55.0403
86 -56.0554 87 -55.1918 88 -54.6316 89 -57.8729 90 -55.6080
91 -55.6149 92 -57.7282 93 -55.4205 94 -55.4498 95 -55.4310
96 -55.4088 97 -57.3606 98 -57.3051 99 -55.4689 100 -54.5605
101 -54.4483 102 -55.8848 103 -54.3350 104 -54.5378 105 -55.4932
106 -53.8176 107 -53.8772 108 -53.6836 109 -54.0063 110 -54.0755
111 -70.2793 112 -70.6227 113 -70.9150 114 -70.8797 115 -70.7054
116 -70.5717 117 -70.6105 118 -70.7025 119 -71.1958 120 -70.8076
121 -77.2583 122 -75.8491 123 -75.8146 124 -75.9444 125 -76.0031
126 -76.8838 127 -76.1076 128 -76.1906 129 -76.1490 130 -76.1638
131 -77.3105 132 -76.1028 133 -75.9503 134 -75.5401 135 -75.7558
136 -77.1938 137 -75.8652 138 -76.0258 139 -76.0178 140 -75.8889
141 -77.1584 142 -76.6861 143 -76.4509 144 -76.0759 145 -75.9957
146 -37.9628 147 -38.1146 148 -37.6272 149 -37.6348 150 -37.7519
151 -37.7662 152 -37.4865 153 -37.5128 154 -37.7506 155 -37.6517
156 -38.4139 157 -38.2242 158 -37.2945 159 -37.4250 160 -36.9704
161 -37.2922 162 -37.3428 163 -37.4351 164 -37.5889 165 -37.4543
166 -38.2878 167 -38.1231 168 -37.2623 169 -37.7239 170 -37.4155
171 -37.4407 172 -37.6319 173 -37.7274 174 -38.0375 175 -37.8719
176 -38.1806 177 -38.2719 178 -37.2743 179 -37.6842 180 -37.3802
181 -37.2088 182 -37.8701 183 -38.1170 184 -38.1957 185 -37.7426
186 -38.3356 187 -38.3738 188 -37.7167 189 -37.7668 190 -37.6122
191 -37.8241 192 -36.9111 193 -37.0631 194 -37.3613 195 -37.6024
196 -39.8559 197 -36.8441
E-fermi : -0.4180 XC(G=0): -7.3490 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9790 2.00000
2 -22.6625 2.00000
3 -22.6410 2.00000
4 -22.6250 2.00000
5 -22.6070 2.00000
6 -22.5804 2.00000
7 -22.5749 2.00000
8 -22.5422 2.00000
9 -22.4650 2.00000
10 -22.4445 2.00000
11 -22.4032 2.00000
12 -22.3926 2.00000
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19 -21.9402 2.00000
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27 -19.9470 2.00000
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29 -19.8759 2.00000
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51 -16.0248 2.00000
52 -15.9535 2.00000
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54 -15.7511 2.00000
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56 -15.3517 2.00000
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58 -15.2495 2.00000
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84 -12.7817 2.00000
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94 -11.7325 2.00000
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96 -11.6193 2.00000
97 -11.4644 2.00000
98 -11.4500 2.00000
99 -11.3315 2.00000
100 -11.2061 2.00000
101 -11.1593 2.00000
102 -11.0771 2.00000
103 -11.0439 2.00000
104 -10.9914 2.00000
105 -10.9701 2.00000
106 -10.8934 2.00000
107 -10.8339 2.00000
108 -10.6898 2.00000
109 -10.6512 2.00000
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111 -10.5513 2.00000
112 -10.5293 2.00000
113 -10.4232 2.00000
114 -10.3777 2.00000
115 -10.3330 2.00000
116 -10.2742 2.00000
117 -10.2663 2.00000
118 -10.2048 2.00000
119 -10.1894 2.00000
120 -10.1019 2.00000
121 -10.0633 2.00000
122 -10.0044 2.00000
123 -9.9244 2.00000
124 -9.8059 2.00000
125 -9.7113 2.00000
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127 -9.4768 2.00000
128 -9.4179 2.00000
129 -9.3379 2.00000
130 -9.2240 2.00000
131 -9.1718 2.00000
132 -9.1164 2.00000
133 -9.0942 2.00000
134 -9.0417 2.00000
135 -8.9518 2.00000
136 -8.8657 2.00000
137 -8.8177 2.00000
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139 -8.7926 2.00000
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144 -8.3480 2.00000
145 -8.2858 2.00000
146 -8.1392 2.00000
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149 -8.0134 2.00000
150 -7.8993 2.00000
151 -7.8597 2.00000
152 -7.8402 2.00000
153 -7.7934 2.00000
154 -7.7802 2.00000
155 -7.7026 2.00000
156 -7.6630 2.00000
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160 -7.4203 2.00000
161 -7.3899 2.00000
162 -7.3427 2.00000
163 -7.2959 2.00000
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165 -7.1963 2.00000
166 -7.1623 2.00000
167 -7.1378 2.00000
168 -7.1234 2.00000
169 -7.1135 2.00000
170 -7.0987 2.00000
171 -7.0551 2.00000
172 -7.0326 2.00000
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174 -6.9935 2.00000
175 -6.9642 2.00000
176 -6.9385 2.00000
177 -6.9074 2.00000
178 -6.8846 2.00000
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187 -6.6602 2.00000
188 -6.6397 2.00000
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190 -6.5709 2.00000
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198 -6.3548 2.00000
199 -6.3349 2.00000
200 -6.2940 2.00000
201 -6.2677 2.00000
202 -6.2269 2.00000
203 -6.1957 2.00000
204 -6.1809 2.00000
205 -6.1451 2.00000
206 -6.1259 2.00000
207 -6.1028 2.00000
208 -6.0945 2.00000
209 -6.0475 2.00000
210 -6.0221 2.00000
211 -6.0037 2.00000
212 -5.9916 2.00000
213 -5.9497 2.00000
214 -5.9429 2.00000
215 -5.9162 2.00000
216 -5.9031 2.00000
217 -5.8913 2.00000
218 -5.8695 2.00000
219 -5.8478 2.00000
220 -5.8274 2.00000
221 -5.7975 2.00000
222 -5.7691 2.00000
223 -5.7527 2.00000
224 -5.7134 2.00000
225 -5.6936 2.00000
226 -5.6805 2.00000
227 -5.6384 2.00000
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231 -5.5310 2.00000
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233 -5.5179 2.00000
234 -5.4603 2.00000
235 -5.4484 2.00000
236 -5.4004 2.00000
237 -5.3796 2.00000
238 -5.3580 2.00000
239 -5.3303 2.00000
240 -5.3067 2.00000
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242 -5.2557 2.00000
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244 -5.2107 2.00000
245 -5.1989 2.00000
246 -5.1812 2.00000
247 -5.1166 2.00000
248 -5.1034 2.00000
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250 -5.0799 2.00000
251 -5.0569 2.00000
252 -5.0148 2.00000
253 -4.9802 2.00000
254 -4.9641 2.00000
255 -4.9399 2.00000
256 -4.9212 2.00000
257 -4.8551 2.00000
258 -4.8416 2.00000
259 -4.8141 2.00000
260 -4.7805 2.00000
261 -4.7679 2.00000
262 -4.7413 2.00000
263 -4.6924 2.00000
264 -4.6418 2.00000
265 -4.6317 2.00000
266 -4.5653 2.00000
267 -4.4883 2.00000
268 -4.3974 2.00000
269 -4.3517 2.00000
270 -4.3177 2.00000
271 -4.2925 2.00000
272 -4.1489 2.00000
273 -4.1418 2.00000
274 -4.1125 2.00000
275 -4.0823 2.00000
276 -3.9874 2.00000
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278 -3.8635 2.00000
279 -3.8106 2.00000
280 -3.7233 2.00000
281 -3.6057 2.00000
282 -3.5609 2.00000
283 -3.4520 2.00000
284 -3.4450 2.00000
285 -3.4341 2.00000
286 -3.4102 2.00000
287 -3.2815 2.00000
288 -3.1348 2.00000
289 -3.0610 2.00000
290 -2.9890 2.00000
291 -2.9331 2.00000
292 -2.9014 2.00000
293 -2.8727 2.00000
294 -2.8672 2.00000
295 -2.8477 2.00000
296 -2.8102 2.00000
297 -2.7838 2.00000
298 -2.7575 2.00000
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300 -2.6835 2.00000
301 -2.6320 2.00000
302 -2.6267 2.00000
303 -2.6015 2.00000
304 -2.5599 2.00000
305 -2.5154 2.00000
306 -2.4941 2.00000
307 -2.4761 2.00000
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310 -2.3751 2.00000
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312 -2.3238 2.00000
313 -2.2985 2.00000
314 -2.2930 2.00000
315 -2.2374 2.00000
316 -2.2228 2.00000
317 -2.1902 2.00000
318 -2.0756 2.00000
319 -1.9875 2.00000
320 -1.9404 2.00000
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323 -1.8507 2.00000
324 -1.8184 2.00000
325 -1.8071 2.00000
326 -1.7918 2.00000
327 -1.7748 2.00000
328 -1.7455 2.00000
329 -1.6908 2.00000
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336 -1.4721 2.00000
337 -1.4608 2.00000
338 -1.4185 2.00000
339 -1.3987 2.00000
340 -1.3182 2.00000
341 -1.2219 2.00000
342 -0.8977 2.00360
343 -0.7292 2.05023
344 -0.6614 2.07090
345 -0.5731 1.96712
346 -0.5548 1.90815
347 0.4915 -0.00000
348 0.5901 -0.00000
349 0.7900 -0.00000
350 0.8489 -0.00000
351 1.0312 -0.00000
352 1.1462 -0.00000
353 1.6028 -0.00000
354 1.6187 -0.00000
355 1.7680 -0.00000
356 1.7922 -0.00000
357 1.8463 -0.00000
358 1.9119 -0.00000
359 1.9257 -0.00000
360 2.1154 -0.00000
361 2.1775 -0.00000
362 2.6810 -0.00000
363 2.9161 -0.00000
364 3.0126 -0.00000
365 3.0262 -0.00000
366 3.0744 -0.00000
367 3.1672 -0.00000
368 3.1915 -0.00000
369 3.2195 -0.00000
370 3.2993 -0.00000
371 3.3115 -0.00000
372 3.3521 -0.00000
373 3.3790 -0.00000
374 3.4733 -0.00000
375 3.5435 -0.00000
376 3.5455 -0.00000
377 3.5855 -0.00000
378 3.6014 -0.00000
379 3.6847 -0.00000
380 3.7694 -0.00000
381 3.8043 -0.00000
382 3.9781 -0.00000
383 4.0727 -0.00000
384 4.1714 -0.00000
385 4.3986 -0.00000
386 4.5620 -0.00000
387 4.5929 -0.00000
388 4.6255 -0.00000
389 4.6467 -0.00000
390 4.6638 -0.00000
391 4.7201 -0.00000
392 4.7547 -0.00000
393 4.7952 -0.00000
394 4.8143 -0.00000
395 4.8626 -0.00000
396 4.9326 0.00000
397 4.9462 0.00000
398 4.9792 0.00000
399 4.9997 0.00000
400 5.0231 0.00000
401 5.0395 0.00000
402 5.0896 0.00000
403 5.1001 0.00000
404 5.1320 0.00000
405 5.2158 0.00000
406 5.2448 0.00000
407 5.3687 0.00000
408 5.4139 0.00000
409 5.4637 0.00000
410 5.5304 0.00000
411 5.6013 0.00000
412 5.6630 0.00000
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416 5.9390 0.00000
417 5.9798 0.00000
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420 6.1700 0.00000
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422 6.2732 0.00000
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432 6.7126 0.00000
433 6.7268 0.00000
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447 7.1875 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.617 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.117 -4.353 -0.454 -0.030 -0.318 -0.106 -0.003 -0.070
-4.353 2.230 0.287 0.051 0.243 0.067 0.003 0.046
-0.454 0.287 1.884 -0.200 0.249 0.204 -0.039 0.035
-0.030 0.051 -0.200 1.398 0.207 -0.039 0.119 0.027
-0.318 0.243 0.249 0.207 1.527 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.98578 106.95722 -2937.68888 -200.77092 2258.52122 1129.14645
Hartree 6012.30814 9677.59048 6536.47141 -324.43679 1153.93235 215.72314
E(xc) -2772.16267 -2774.01619 -2771.60305 1.00500 5.79872 4.89140
Local -10841.36220-18507.55866-12285.47028 552.24909 -3341.75680 -1265.39556
n-local -1259.70930 -1258.39492 -1257.12618 -8.18599 0.18025 -5.10741
augment 137.12709 139.40078 140.85556 -0.37332 2.29581 0.24989
Kinetic 11610.33901 11702.89022 11655.17125 -17.37732 -82.06097 -75.38961
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6313364 -17.3166853 -23.5757900 2.1097419 -3.0894231 4.1183065
in kB -13.4554305 -11.2936675 -15.3757564 1.3759402 -2.0148727 2.6858942
external PRESSURE = -13.3749515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.863E+01 0.461E+01 0.598E+02 -.130E-12 -.313E-12 0.405E-12 -.869E+01 -.463E+01 -.597E+02 0.192E-01 -.197E-01 -.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60194 5.99069 11.92789 0.007603 0.022869 -0.006823
0.29755 6.68898 12.52895 -0.012849 -0.007105 -0.004839
0.38714 7.96327 11.95021 -0.000520 -0.006874 0.006507
12.77894 8.07858 10.91579 -0.015391 0.021747 -0.026621
1.31068 8.90517 12.39058 -0.001268 -0.006499 -0.000223
2.12032 8.49015 13.44251 0.007106 0.006874 0.013132
2.04425 7.20689 0.46396 -0.002965 -0.002637 0.017180
1.13637 6.25554 0.01261 0.013743 0.006693 0.012184
2.89288 7.17519 1.68479 -0.001955 -0.014445 0.021366
3.01355 9.31941 0.75133 -0.016673 -0.017989 -0.000001
3.65443 9.06868 3.12513 -0.006102 0.011986 -0.001524
4.58958 10.09190 3.27066 -0.002396 0.004920 -0.009465
4.67717 10.80221 4.46973 -0.008049 0.014097 0.028544
3.82467 10.46905 5.52076 -0.007080 -0.008196 -0.009626
2.89703 9.42752 5.38511 0.005470 0.019951 0.010203
2.81234 8.72911 4.19369 -0.004679 0.004636 -0.000304
4.46578 12.26998 7.04878 0.000691 0.010368 0.005360
5.85360 12.37375 7.08350 0.014229 0.004523 -0.006773
6.43550 0.03170 7.65997 0.013457 0.000064 0.007076
5.62667 1.03895 8.18925 -0.006751 -0.007708 -0.000375
4.23372 0.94167 8.11210 0.003153 0.004999 0.009491
3.65921 13.29095 7.53989 -0.011558 0.016187 -0.001038
7.18095 2.06143 9.89122 -0.014169 0.028202 0.001276
7.29886 3.43089 10.46570 -0.006554 -0.005686 -0.005328
6.33994 4.24545 9.85566 -0.000297 0.007361 -0.002643
5.65612 3.44967 8.81240 -0.024366 0.017676 -0.019439
6.13511 5.57577 10.21149 -0.001653 -0.009085 -0.011758
7.00742 6.05791 11.17960 0.005006 0.000995 -0.002984
7.98621 5.25096 11.76536 0.001223 -0.005786 -0.003275
8.15618 3.90680 11.45223 -0.000557 0.009528 0.005055
8.83797 6.10374 12.62297 0.015101 -0.006033 0.012857
7.19956 7.45063 11.66746 0.007855 -0.029539 -0.008524
9.26049 8.56220 12.61684 0.015257 0.009231 0.001228
10.26311 8.50518 0.05342 0.023639 0.013185 0.012327
11.25374 9.47846 0.08372 -0.018259 -0.018464 0.022400
11.22620 10.53388 12.71417 -0.014711 -0.017318 0.002252
10.19296 10.63477 11.78274 -0.028312 -0.003693 -0.009195
9.21180 9.64905 11.72899 0.013655 0.012941 -0.010536
12.58045 11.97352 0.43365 0.006182 0.004008 0.008799
0.44876 12.10673 0.81172 -0.007754 -0.016802 -0.006204
0.76629 12.50149 2.11831 0.020288 -0.000905 0.022758
13.20840 12.79893 3.01571 -0.020685 0.003418 -0.001608
11.87565 12.77375 2.57979 -0.007669 0.001467 0.027853
11.55667 12.34888 1.30566 0.004557 -0.019670 -0.011968
12.55455 12.32032 5.31790 -0.003479 0.017083 0.015235
12.60928 13.03414 6.60324 -0.010189 0.002779 0.003494
0.19218 0.48351 6.53802 -0.002439 0.002880 -0.008914
0.67287 0.53637 5.10786 -0.005064 0.007462 0.040371
0.61111 1.17128 7.67691 -0.000980 -0.001900 -0.006338
13.31724 0.96584 8.83150 -0.000520 -0.000276 0.000629
12.15390 0.20128 8.80848 -0.008953 -0.001331 0.005093
11.78953 12.89271 7.71409 0.007518 0.010773 0.004058
11.45914 0.30765 10.10891 0.007271 -0.001129 -0.023395
0.04725 1.49395 10.24987 0.009946 -0.009561 -0.012992
11.92576 1.47426 12.27575 -0.015786 0.006508 -0.000352
10.57701 1.48744 12.68041 -0.009779 -0.009618 -0.031246
10.21178 1.92984 0.41393 -0.017716 0.008547 0.017492
11.18101 2.39468 1.30496 0.020758 -0.009607 -0.026954
12.52590 2.36102 0.92601 -0.017204 0.006863 0.011078
12.89793 1.89366 13.20488 0.025410 -0.000751 -0.017199
9.78962 3.38345 3.07696 -0.016348 0.009807 -0.006082
8.83966 4.03017 2.28015 -0.033991 0.018822 -0.003930
7.77278 4.71216 2.87384 -0.004463 0.009326 -0.043847
7.64224 4.75577 4.26015 0.021587 -0.012535 0.002662
8.58870 4.09261 5.05462 0.014093 -0.004977 -0.001013
9.64994 3.40700 4.47321 -0.010550 0.004415 0.038566
5.40894 5.37852 5.43473 0.004229 0.038863 0.027823
5.13522 6.51852 6.38723 -0.002984 0.000028 0.001678
6.24466 7.37247 6.37693 -0.000645 0.001266 0.005332
7.18574 6.88519 5.34351 0.020617 0.030915 0.003193
6.39147 8.45114 7.24757 -0.007885 -0.000794 0.001805
5.32371 8.65879 8.11045 0.001960 0.009801 -0.000776
4.16899 7.87456 8.07050 0.002420 0.003372 -0.004993
4.04389 6.77215 7.22056 0.004061 -0.001342 -0.004126
3.16777 8.49864 8.98471 -0.007252 -0.005621 -0.007423
5.12636 9.75739 9.08984 0.004637 -0.009447 -0.021539
3.06436 10.78830 10.06511 -0.005641 0.002186 -0.003307
1.70047 10.94398 9.79477 -0.012326 -0.004718 -0.007169
1.03022 12.11264 10.14760 -0.002826 -0.000658 -0.005814
1.73237 13.19286 10.68888 0.012865 0.004388 -0.001680
3.06180 12.99455 11.07823 -0.001179 -0.000858 -0.008046
3.72038 11.79749 10.79267 0.004747 -0.003379 -0.004842
1.49150 3.64834 10.10195 0.064554 -0.010110 0.052661
0.09220 3.06914 10.25281 -0.008649 0.030909 0.033217
12.56761 3.59688 9.26335 -0.014305 -0.021474 0.003931
12.96545 4.30752 8.18224 0.002059 0.007592 -0.007717
0.90426 4.53016 7.90743 -0.001650 0.006642 -0.022052
1.85893 4.18905 8.80229 0.050400 -0.000343 0.007605
11.08023 5.87431 7.96348 -0.034274 -0.030162 0.095422
10.87121 6.99769 7.04528 0.006271 0.008202 -0.005595
11.51570 6.71026 5.83348 0.001613 -0.008562 0.014767
12.30413 5.46612 6.02465 -0.019872 0.024780 0.006979
11.39096 7.53502 4.71778 -0.003562 0.004535 -0.006489
10.63255 8.68198 4.93006 0.004887 -0.011135 0.000272
10.11047 9.01596 6.18151 -0.001600 0.011362 -0.020790
10.18885 8.18147 7.28371 0.000138 -0.013568 0.017852
9.33457 10.26414 6.05485 -0.006799 0.008691 -0.006413
10.10014 9.66496 3.94924 -0.003937 -0.003312 0.035252
8.61513 11.69442 4.16792 0.006106 -0.001653 0.017147
7.82378 11.58327 3.02053 -0.011777 0.000315 -0.011827
7.03058 12.65447 2.60769 0.010317 -0.010563 -0.001514
7.03042 0.37108 3.35298 0.003744 0.001571 0.003162
7.86559 0.49577 4.46860 0.026247 0.005945 0.028529
8.65899 12.90609 4.87032 -0.000118 -0.010773 0.002931
5.58397 1.72762 1.94944 -0.010800 0.013519 0.008454
4.39540 2.45656 2.05334 0.008670 -0.008803 0.018092
3.75363 2.86807 0.88835 -0.024024 0.015009 0.016720
4.27848 2.54964 13.17094 0.005410 -0.005903 -0.013731
5.46283 1.81783 13.09030 -0.002851 -0.002483 0.004179
6.13467 1.41366 0.70483 0.010183 -0.014376 0.020985
12.06455 6.88342 11.00918 0.022894 -0.016543 0.027243
3.38971 8.49492 1.84846 -0.021575 -0.012600 -0.001094
6.18769 2.14934 8.87924 0.009650 -0.014328 0.010870
8.40091 7.44153 12.42158 0.007445 0.001644 -0.000667
13.38518 13.01742 4.41853 -0.015767 -0.008019 0.026552
12.28228 1.05537 10.95427 0.001222 -0.003871 -0.029885
6.71825 5.63363 4.92186 0.007421 -0.012148 -0.004688
3.76897 9.66522 9.52461 0.008730 0.005765 -0.008197
12.04839 5.03652 7.37211 -0.014371 0.013364 0.024555
9.30952 10.57635 4.69100 -0.017639 0.021972 0.016355
3.78577 11.09608 6.74308 -0.004553 -0.012836 -0.026701
12.17480 4.86981 12.17239 0.004628 -0.019236 0.007059
12.53478 8.98307 10.12874 0.029831 -0.021178 0.039038
3.09540 6.24246 2.44760 -0.017345 0.024411 -0.014378
3.32424 10.49101 0.60989 0.008875 0.036291 0.002865
12.25472 11.47893 12.71359 0.025689 0.033129 0.040881
7.76265 1.04691 10.23238 0.007829 -0.032282 0.013375
4.80182 3.82697 8.02109 0.019806 0.004242 0.018050
9.75518 5.74284 13.34327 -0.019786 -0.003310 -0.012348
6.48683 8.42008 11.45792 -0.016766 0.034637 -0.014773
10.93384 2.76686 2.62123 0.020551 -0.018156 -0.032926
11.94666 11.28617 5.07696 -0.009587 0.003014 0.003144
1.50235 1.27201 4.60619 0.014525 0.008131 0.000810
10.35099 13.31382 10.36096 0.000214 -0.000780 -0.002671
2.25548 3.72053 11.07272 -0.043217 -0.009998 -0.070526
1.23213 1.01257 10.89026 0.004158 -0.005782 -0.014848
4.70922 4.43095 5.14591 -0.024651 -0.030699 -0.008585
8.17981 7.44513 4.90113 -0.027882 -0.007365 0.016052
2.02941 8.09841 9.19900 0.001254 -0.010189 -0.002420
5.93878 10.59615 9.43300 0.000068 -0.003186 -0.010158
6.20262 1.44189 3.15433 0.000527 0.011990 -0.009981
10.52838 5.66989 9.04467 0.036501 0.030710 -0.054535
13.05397 4.90422 5.24721 0.044213 -0.044613 -0.028037
8.78006 10.88323 6.95942 -0.011008 0.012475 0.005690
10.24237 9.68396 2.74208 0.018925 -0.014566 -0.057495
1.35277 9.91155 11.98094 0.012878 0.019723 0.000955
1.03993 5.26928 0.46606 -0.003949 -0.016928 0.010377
5.22593 10.36374 2.43201 0.010199 0.008556 -0.019950
5.38531 11.62320 4.56647 0.012341 -0.004636 -0.013381
2.22052 9.20871 6.21183 -0.002769 -0.007758 -0.002666
2.07267 7.93743 4.07994 -0.016492 -0.005775 -0.001157
6.49697 11.56889 6.73522 0.009705 0.004391 -0.001289
7.51957 0.08796 7.74600 -0.003123 -0.002545 0.008240
3.60914 1.72362 8.53841 -0.000146 -0.010815 0.001405
2.58102 13.15028 7.53266 0.011945 0.000154 -0.000902
5.37334 6.19445 9.73998 0.002827 0.009366 -0.004299
8.93380 3.29924 11.91440 0.005472 -0.014190 0.006477
10.28628 7.69732 0.77642 -0.006377 -0.009471 0.001746
12.02854 9.43354 0.84743 -0.002140 -0.002332 0.011142
10.14793 11.48197 11.10123 0.014302 0.005067 -0.001344
8.40980 9.73777 10.99699 0.010990 0.000981 -0.011542
1.24537 11.84960 0.11235 0.000893 0.011421 0.037388
1.80967 12.53544 2.43224 0.013449 0.000609 0.014712
11.07646 13.06529 3.25974 -0.016943 0.004396 0.017949
10.51775 12.27931 0.98588 -0.000788 0.010415 0.021808
1.47441 1.83422 7.64645 0.009604 0.001395 -0.004175
10.92729 12.22500 7.74534 -0.019625 -0.012970 -0.000270
9.80840 1.11660 12.00488 -0.008938 -0.008479 -0.007187
9.16369 1.89040 0.71152 0.009601 -0.008147 -0.028647
13.28504 2.67872 1.64381 -0.001694 -0.013816 -0.028820
0.48603 1.85775 12.95224 0.002525 -0.000235 -0.005821
8.96934 4.06760 1.20233 -0.013351 0.009393 -0.025052
7.05674 5.24508 2.24654 -0.007469 0.008487 0.005694
8.49932 4.13903 6.14246 0.011675 -0.006393 0.000595
10.39668 2.90353 5.08962 0.004470 -0.000613 -0.019843
7.26517 9.10243 7.25641 0.003061 0.001343 -0.003635
3.14894 6.15477 7.20335 -0.015754 -0.010194 -0.002063
1.12514 10.14451 9.33554 -0.003573 -0.008740 -0.002421
13.43170 12.13641 9.98609 -0.002078 -0.006259 -0.006461
3.59037 0.32536 11.59583 -0.002356 -0.010321 -0.007400
4.75982 11.67966 11.08710 -0.002888 -0.005877 -0.005612
13.23010 3.36697 11.26412 0.008626 -0.004057 -0.040174
11.51133 3.42813 9.46755 -0.007950 0.004568 -0.001222
1.17876 5.00526 6.96567 0.003345 0.003267 -0.017096
2.91270 4.40384 8.62347 -0.028881 -0.006760 -0.000951
11.82436 7.28686 3.74881 0.007140 -0.016373 -0.008634
9.74035 8.42687 8.24607 -0.014258 0.011821 0.014986
7.80321 10.64675 2.46447 -0.000396 -0.015762 0.003401
6.37770 12.54028 1.74448 -0.008394 -0.010470 -0.023258
7.85263 1.43069 5.02529 -0.009622 0.006466 -0.014079
9.28919 12.99969 5.75263 -0.011681 0.010402 0.002933
4.00638 2.70374 3.04189 0.001124 0.005834 0.011234
2.83335 3.44981 0.96525 0.012369 0.000805 0.008617
5.88080 1.54230 12.12238 0.011316 -0.006260 -0.016120
7.07115 0.86381 0.62723 0.013766 -0.010705 -0.004362
11.28188 6.63132 10.39643 0.017624 -0.001783 0.001845
3.76079 2.87506 12.27075 -0.015716 0.002787 -0.004627
-----------------------------------------------------------------------------------
total drift: -0.039749 -0.043404 0.048226
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6081558197 eV
energy without entropy= -1428.6584628796 energy(sigma->0) = -1428.62492484
d Force = 0.7866119E-04[ 0.865E-05, 0.149E-03] d Energy = 0.7770325E-04 0.958E-06
d Force =-0.3472539E+00[-0.347E+00,-0.347E+00] d Ewald =-0.3472540E+00 0.141E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.8756622E-03 (-0.2590109E-01)
number of electron 692.0000034 magnetization
augmentation part 29.4971162 magnetization
free energy = -0.142860903404E+04 energy without entropy= -0.142865935547E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5209083E-03 (-0.6363884E-03)
number of electron 692.0000034 magnetization
augmentation part 29.4977868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
0.9125
free energy = -0.142860955495E+04 energy without entropy= -0.142866000136E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.3226512E-04 (-0.1898646E-04)
number of electron 692.0000034 magnetization
augmentation part 29.4975156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
0.9822 1.7598
free energy = -0.142860952268E+04 energy without entropy= -0.142865992292E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.4766931E-05 (-0.7309963E-05)
number of electron 692.0000034 magnetization
augmentation part 29.4975156 magnetization
free energy = -0.142860951792E+04 energy without entropy= -0.142866002709E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1551 2 -55.2416 3 -55.2615 4 -57.1781 5 -55.1039
6 -55.3091 7 -55.3240 8 -55.2064 9 -57.2465 10 -57.2672
11 -55.3610 12 -54.4399 13 -54.3224 14 -55.8698 15 -54.3728
16 -54.4908 17 -55.6882 18 -54.2651 19 -54.3678 20 -55.4144
21 -54.4202 22 -54.2587 23 -57.4334 24 -55.5448 25 -55.5417
26 -57.4765 27 -55.4439 28 -55.5501 29 -55.5153 30 -55.3638
31 -57.4120 32 -57.4597 33 -55.3386 34 -54.1400 35 -54.0911
36 -55.4534 37 -53.9024 38 -54.1610 39 -55.5941 40 -54.1635
41 -54.3343 42 -55.2908 43 -54.2884 44 -54.1475 45 -57.3298
46 -55.3532 47 -55.4342 48 -57.3209 49 -55.2989 50 -55.5031
51 -55.2757 52 -55.2185 53 -56.9634 54 -57.5126 55 -55.4011
56 -54.2288 57 -54.3132 58 -55.7188 59 -54.1978 60 -54.2966
61 -55.9980 62 -54.3968 63 -54.5756 64 -55.4244 65 -54.6810
66 -54.5289 67 -57.2346 68 -55.4059 69 -55.4071 70 -57.2974
71 -55.2470 72 -55.3510 73 -55.3963 74 -55.3262 75 -57.3353
76 -57.1846 77 -55.3197 78 -54.1777 79 -54.2319 80 -55.7578
81 -54.1476 82 -54.2015 83 -56.4573 84 -55.0394 85 -55.0390
86 -56.0542 87 -55.1915 88 -54.6308 89 -57.8758 90 -55.6084
91 -55.6162 92 -57.7297 93 -55.4219 94 -55.4512 95 -55.4329
96 -55.4092 97 -57.3641 98 -57.3087 99 -55.4707 100 -54.5620
101 -54.4506 102 -55.8862 103 -54.3366 104 -54.5384 105 -55.4944
106 -53.8178 107 -53.8778 108 -53.6854 109 -54.0072 110 -54.0769
111 -70.2804 112 -70.6218 113 -70.9141 114 -70.8798 115 -70.7049
116 -70.5701 117 -70.6099 118 -70.7016 119 -71.1953 120 -70.8119
121 -77.2568 122 -75.8454 123 -75.8216 124 -75.9467 125 -75.9990
126 -76.8818 127 -76.1033 128 -76.1955 129 -76.1525 130 -76.1602
131 -77.3097 132 -76.1012 133 -75.9489 134 -75.5377 135 -75.7630
136 -77.1936 137 -75.8607 138 -76.0307 139 -76.0183 140 -75.8881
141 -77.1614 142 -76.6965 143 -76.4486 144 -76.0772 145 -75.9952
146 -37.9618 147 -38.1126 148 -37.6242 149 -37.6333 150 -37.7499
151 -37.7642 152 -37.4875 153 -37.5143 154 -37.7528 155 -37.6546
156 -38.4133 157 -38.2223 158 -37.2930 159 -37.4233 160 -36.9699
161 -37.2917 162 -37.3425 163 -37.4358 164 -37.5896 165 -37.4527
166 -38.2864 167 -38.1207 168 -37.2628 169 -37.7249 170 -37.4153
171 -37.4427 172 -37.6285 173 -37.7306 174 -38.0371 175 -37.8732
176 -38.1792 177 -38.2712 178 -37.2750 179 -37.6835 180 -37.3795
181 -37.2085 182 -37.8790 183 -38.1172 184 -38.1974 185 -37.7467
186 -38.3337 187 -38.3732 188 -37.7167 189 -37.7660 190 -37.6149
191 -37.8228 192 -36.9085 193 -37.0654 194 -37.3582 195 -37.6018
196 -39.8547 197 -36.8421
E-fermi : -0.4186 XC(G=0): -7.3490 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9889 2.00000
2 -22.6622 2.00000
3 -22.6392 2.00000
4 -22.6248 2.00000
5 -22.6021 2.00000
6 -22.5795 2.00000
7 -22.5771 2.00000
8 -22.5382 2.00000
9 -22.4660 2.00000
10 -22.4424 2.00000
11 -22.4048 2.00000
12 -22.3913 2.00000
13 -22.3515 2.00000
14 -22.2889 2.00000
15 -22.2264 2.00000
16 -22.1053 2.00000
17 -22.0909 2.00000
18 -21.9837 2.00000
19 -21.9361 2.00000
20 -21.8928 2.00000
21 -21.8833 2.00000
22 -21.8676 2.00000
23 -21.7937 2.00000
24 -21.7433 2.00000
25 -21.4938 2.00000
26 -20.2746 2.00000
27 -19.9457 2.00000
28 -19.8883 2.00000
29 -19.8757 2.00000
30 -19.7514 2.00000
31 -19.7184 2.00000
32 -19.7094 2.00000
33 -19.6934 2.00000
34 -19.6463 2.00000
35 -19.3789 2.00000
36 -18.1681 2.00000
37 -18.1012 2.00000
38 -17.9526 2.00000
39 -17.9274 2.00000
40 -17.7450 2.00000
41 -17.2834 2.00000
42 -17.1307 2.00000
43 -17.1130 2.00000
44 -16.9811 2.00000
45 -16.9013 2.00000
46 -16.8390 2.00000
47 -16.7635 2.00000
48 -16.6882 2.00000
49 -16.5929 2.00000
50 -16.4216 2.00000
51 -16.0248 2.00000
52 -15.9540 2.00000
53 -15.8593 2.00000
54 -15.7505 2.00000
55 -15.6192 2.00000
56 -15.3508 2.00000
57 -15.2758 2.00000
58 -15.2500 2.00000
59 -15.0619 2.00000
60 -14.9970 2.00000
61 -14.9724 2.00000
62 -14.7822 2.00000
63 -14.7554 2.00000
64 -14.7223 2.00000
65 -14.4203 2.00000
66 -14.3422 2.00000
67 -14.2872 2.00000
68 -14.2112 2.00000
69 -14.1973 2.00000
70 -14.1751 2.00000
71 -14.0831 2.00000
72 -14.0210 2.00000
73 -13.9828 2.00000
74 -13.9669 2.00000
75 -13.9283 2.00000
76 -13.8695 2.00000
77 -13.7198 2.00000
78 -13.6628 2.00000
79 -13.5002 2.00000
80 -13.3975 2.00000
81 -13.0385 2.00000
82 -12.9200 2.00000
83 -12.8850 2.00000
84 -12.7835 2.00000
85 -12.6623 2.00000
86 -12.5570 2.00000
87 -12.5436 2.00000
88 -12.5106 2.00000
89 -12.4460 2.00000
90 -12.2873 2.00000
91 -12.1703 2.00000
92 -11.9985 2.00000
93 -11.9645 2.00000
94 -11.7345 2.00000
95 -11.6986 2.00000
96 -11.6180 2.00000
97 -11.4641 2.00000
98 -11.4494 2.00000
99 -11.3320 2.00000
100 -11.2057 2.00000
101 -11.1591 2.00000
102 -11.0760 2.00000
103 -11.0438 2.00000
104 -10.9911 2.00000
105 -10.9693 2.00000
106 -10.8930 2.00000
107 -10.8334 2.00000
108 -10.6895 2.00000
109 -10.6511 2.00000
110 -10.5766 2.00000
111 -10.5512 2.00000
112 -10.5282 2.00000
113 -10.4227 2.00000
114 -10.3772 2.00000
115 -10.3325 2.00000
116 -10.2749 2.00000
117 -10.2661 2.00000
118 -10.2044 2.00000
119 -10.1895 2.00000
120 -10.1014 2.00000
121 -10.0631 2.00000
122 -10.0044 2.00000
123 -9.9243 2.00000
124 -9.8055 2.00000
125 -9.7110 2.00000
126 -9.5745 2.00000
127 -9.4766 2.00000
128 -9.4179 2.00000
129 -9.3370 2.00000
130 -9.2235 2.00000
131 -9.1717 2.00000
132 -9.1157 2.00000
133 -9.0936 2.00000
134 -9.0411 2.00000
135 -8.9514 2.00000
136 -8.8658 2.00000
137 -8.8175 2.00000
138 -8.8033 2.00000
139 -8.7916 2.00000
140 -8.7108 2.00000
141 -8.6938 2.00000
142 -8.4675 2.00000
143 -8.4035 2.00000
144 -8.3480 2.00000
145 -8.2844 2.00000
146 -8.1402 2.00000
147 -8.1026 2.00000
148 -8.0788 2.00000
149 -8.0132 2.00000
150 -7.9000 2.00000
151 -7.8598 2.00000
152 -7.8393 2.00000
153 -7.7936 2.00000
154 -7.7803 2.00000
155 -7.7025 2.00000
156 -7.6626 2.00000
157 -7.6193 2.00000
158 -7.5730 2.00000
159 -7.5238 2.00000
160 -7.4202 2.00000
161 -7.3904 2.00000
162 -7.3434 2.00000
163 -7.2971 2.00000
164 -7.2174 2.00000
165 -7.1959 2.00000
166 -7.1615 2.00000
167 -7.1372 2.00000
168 -7.1237 2.00000
169 -7.1132 2.00000
170 -7.0976 2.00000
171 -7.0547 2.00000
172 -7.0322 2.00000
173 -7.0197 2.00000
174 -6.9928 2.00000
175 -6.9632 2.00000
176 -6.9381 2.00000
177 -6.9067 2.00000
178 -6.8843 2.00000
179 -6.8527 2.00000
180 -6.8186 2.00000
181 -6.8112 2.00000
182 -6.7931 2.00000
183 -6.7458 2.00000
184 -6.7378 2.00000
185 -6.6913 2.00000
186 -6.6873 2.00000
187 -6.6600 2.00000
188 -6.6393 2.00000
189 -6.5907 2.00000
190 -6.5710 2.00000
191 -6.5253 2.00000
192 -6.4801 2.00000
193 -6.4608 2.00000
194 -6.4429 2.00000
195 -6.3996 2.00000
196 -6.3832 2.00000
197 -6.3775 2.00000
198 -6.3547 2.00000
199 -6.3351 2.00000
200 -6.2936 2.00000
201 -6.2675 2.00000
202 -6.2273 2.00000
203 -6.1954 2.00000
204 -6.1815 2.00000
205 -6.1458 2.00000
206 -6.1263 2.00000
207 -6.1030 2.00000
208 -6.0957 2.00000
209 -6.0470 2.00000
210 -6.0223 2.00000
211 -6.0034 2.00000
212 -5.9921 2.00000
213 -5.9502 2.00000
214 -5.9437 2.00000
215 -5.9156 2.00000
216 -5.9041 2.00000
217 -5.8913 2.00000
218 -5.8693 2.00000
219 -5.8478 2.00000
220 -5.8276 2.00000
221 -5.7974 2.00000
222 -5.7685 2.00000
223 -5.7525 2.00000
224 -5.7136 2.00000
225 -5.6935 2.00000
226 -5.6803 2.00000
227 -5.6379 2.00000
228 -5.6179 2.00000
229 -5.5766 2.00000
230 -5.5534 2.00000
231 -5.5311 2.00000
232 -5.5251 2.00000
233 -5.5177 2.00000
234 -5.4593 2.00000
235 -5.4481 2.00000
236 -5.4003 2.00000
237 -5.3786 2.00000
238 -5.3566 2.00000
239 -5.3298 2.00000
240 -5.3061 2.00000
241 -5.2841 2.00000
242 -5.2561 2.00000
243 -5.2440 2.00000
244 -5.2106 2.00000
245 -5.1988 2.00000
246 -5.1813 2.00000
247 -5.1162 2.00000
248 -5.1030 2.00000
249 -5.0920 2.00000
250 -5.0785 2.00000
251 -5.0560 2.00000
252 -5.0138 2.00000
253 -4.9801 2.00000
254 -4.9641 2.00000
255 -4.9390 2.00000
256 -4.9215 2.00000
257 -4.8556 2.00000
258 -4.8418 2.00000
259 -4.8142 2.00000
260 -4.7804 2.00000
261 -4.7672 2.00000
262 -4.7411 2.00000
263 -4.6927 2.00000
264 -4.6410 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.30390 106.41281 -2937.64998 -199.83472 2259.20296 1129.49954
Hartree 6012.79195 9677.11361 6536.51059 -323.71012 1154.44788 215.90390
E(xc) -2772.15776 -2774.01170 -2771.60330 1.00516 5.79856 4.89169
Local -10842.39889-18506.55873-12285.71822 550.56466 -3342.94356 -1265.90488
n-local -1259.66225 -1258.31250 -1257.19438 -8.19358 0.18582 -5.13166
augment 137.11519 139.38806 140.85654 -0.37299 2.29543 0.24966
Kinetic 11610.03455 11702.56084 11655.76804 -17.32715 -82.10127 -75.23468
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7667342 -17.5932327 -23.2163292 2.1312670 -3.1141753 4.2735713
in kB -13.5437348 -11.4740274 -15.1413218 1.3899785 -2.0310157 2.7871554
external PRESSURE = -13.3863613 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.612E-01 -.462E+02 -.373E+02 -.172E+00 0.513E+02 0.402E+02 0.102E+00 -.506E+01 -.296E+01 0.188E-02 0.958E-03 0.193E-02
-.277E+02 -.340E+02 -.468E+02 0.310E+02 0.345E+02 0.516E+02 -.334E+01 -.488E+00 -.477E+01 0.100E-02 0.141E-03 0.858E-03
0.381E+02 -.161E+02 -.448E+02 -.402E+02 0.175E+02 0.501E+02 0.210E+01 -.136E+01 -.534E+01 -.218E-02 0.143E-02 0.124E-02
0.441E+02 -.293E+02 -.179E+02 -.489E+02 0.324E+02 0.183E+02 0.483E+01 -.309E+01 -.426E+00 -.187E-02 0.679E-03 -.195E-03
-.146E+02 0.259E+02 0.252E+02 0.168E+02 -.274E+02 -.303E+02 -.222E+01 0.150E+01 0.508E+01 0.102E-02 -.399E-03 -.169E-02
-.398E+02 0.359E+02 0.209E+02 0.448E+02 -.388E+02 -.213E+02 -.495E+01 0.292E+01 0.473E+00 0.246E-02 -.918E-03 -.197E-02
0.563E+02 0.263E+01 0.321E+02 -.618E+02 -.446E+01 -.364E+02 0.556E+01 0.183E+01 0.433E+01 -.743E-03 0.336E-03 -.651E-03
0.971E+01 -.183E+02 0.178E+02 -.126E+02 0.201E+02 -.227E+02 0.290E+01 -.183E+01 0.485E+01 -.158E-02 0.895E-03 -.229E-02
-----------------------------------------------------------------------------------------------
0.874E+01 0.474E+01 0.602E+02 0.515E-12 0.106E-11 0.145E-11 -.876E+01 -.479E+01 -.601E+02 -.994E-02 0.219E-02 0.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60225 5.99047 11.92829 0.002966 -0.001890 0.000669
0.29768 6.68868 12.52941 -0.004739 -0.002151 -0.000037
0.38745 7.96298 11.95086 -0.006150 -0.000127 -0.003230
12.77943 8.07883 10.91614 -0.000313 -0.021429 0.012881
1.31079 8.90511 12.39074 0.006046 -0.001220 0.004506
2.12040 8.49052 13.44279 -0.001251 -0.000054 0.006400
2.04418 7.20725 0.46444 -0.009214 -0.007422 0.009511
1.13672 6.25564 0.01309 0.003563 -0.002837 0.008181
2.89189 7.17522 1.68534 0.001613 0.013117 -0.002799
3.01297 9.31983 0.75139 0.001049 0.009228 0.006964
3.65371 9.06897 3.12476 -0.007617 0.009573 0.004952
4.58906 10.09195 3.27014 0.008522 0.020670 0.006904
4.67734 10.80249 4.46963 -0.013085 0.001917 0.012992
3.82467 10.46941 5.52062 0.000691 -0.007408 -0.022069
2.89737 9.42798 5.38486 -0.010812 -0.001851 -0.002420
2.81178 8.72912 4.19341 0.002203 0.013809 0.009551
4.46604 12.27050 7.04823 -0.009356 -0.006858 0.007367
5.85391 12.37401 7.08343 0.008360 0.004907 -0.006312
6.43578 0.03169 7.66045 0.005020 -0.000794 0.001955
5.62658 1.03878 8.18951 0.004993 -0.004723 0.003522
4.23381 0.94136 8.11244 0.002834 0.006262 0.005273
3.65923 13.29097 7.53986 0.000507 0.014802 -0.004103
7.18094 2.06135 9.89148 -0.002238 -0.007256 0.005063
7.29900 3.43055 10.46575 -0.007856 0.008551 -0.000887
6.34023 4.24536 9.85574 -0.006260 0.009234 -0.008038
5.65598 3.45003 8.81231 0.005974 -0.000236 0.006309
6.13528 5.57577 10.21118 -0.002089 -0.004385 -0.008814
7.00741 6.05813 11.17933 0.005053 -0.005485 -0.004973
7.98613 5.25107 11.76511 0.002013 -0.007022 -0.000933
8.15612 3.90700 11.45238 0.001096 -0.007213 -0.000545
8.83799 6.10344 12.62283 -0.004206 0.000700 -0.001377
7.19959 7.45060 11.66703 -0.010389 0.004376 -0.010657
9.26056 8.56218 12.61664 0.012779 0.003176 0.001619
10.26300 8.50527 0.05332 0.016336 -0.004452 0.022266
11.25318 9.47857 0.08414 0.000903 -0.011819 0.029561
11.22576 10.53415 12.71490 0.009577 -0.000758 -0.002621
10.19316 10.63479 11.78302 -0.021807 0.010286 -0.015811
9.21250 9.64903 11.72893 -0.004930 0.006591 -0.016773
12.58047 11.97320 0.43433 0.005697 0.016561 0.023009
0.44863 12.10668 0.81288 -0.000040 -0.013202 0.006559
0.76666 12.50136 2.11964 0.003100 -0.002326 0.007816
13.20829 12.79893 3.01675 -0.011863 0.002886 -0.000776
11.87563 12.77368 2.58111 -0.019049 -0.008616 -0.012561
11.55665 12.34870 1.30637 0.009280 -0.012902 0.009053
12.55391 12.32072 5.31835 -0.006376 0.004701 0.008331
12.60886 13.03441 6.60315 -0.013027 0.003448 0.019055
0.19182 0.48352 6.53792 0.004058 0.013317 0.004902
0.67257 0.53664 5.10848 0.009016 0.014758 0.027927
0.61114 1.17121 7.67680 -0.001077 -0.002030 -0.008325
13.31723 0.96576 8.83133 0.006962 0.004636 -0.004272
12.15394 0.20127 8.80859 -0.007783 -0.005154 -0.011945
11.78957 12.89289 7.71418 -0.003179 0.002657 0.002931
11.45923 0.30772 10.10838 -0.001527 -0.004650 -0.017261
0.04740 1.49395 10.24929 0.008719 -0.001141 -0.008443
11.92586 1.47431 12.27485 -0.010182 0.003292 -0.005116
10.57714 1.48715 12.67952 -0.018176 0.000463 -0.007205
10.21152 1.92973 0.41330 -0.000632 0.005520 0.003452
11.18101 2.39472 1.30426 0.006034 -0.017648 -0.034028
12.52549 2.36081 0.92529 0.006375 0.000541 -0.011089
12.89825 1.89347 13.20393 0.004432 0.005136 0.000932
9.78930 3.38342 3.07644 0.008565 -0.003268 0.001092
8.83909 4.03046 2.28057 -0.024950 0.016157 -0.040232
7.77238 4.71274 2.87373 -0.005096 0.005657 -0.026262
7.64228 4.75595 4.26021 0.009004 -0.003082 -0.010650
8.58904 4.09271 5.05366 0.008044 -0.003530 0.027749
9.64999 3.40701 4.47282 0.005203 -0.004593 0.018674
5.40877 5.37896 5.43522 -0.015110 -0.011059 0.004673
5.13517 6.51833 6.38738 -0.002657 0.004801 0.001666
6.24456 7.37228 6.37700 0.000028 0.012584 0.013019
7.18578 6.88573 5.34380 -0.008704 0.001903 0.010205
6.39148 8.45105 7.24742 -0.004958 0.004800 0.003644
5.32355 8.65884 8.11017 0.010206 0.005422 -0.006758
4.16901 7.87460 8.07014 -0.003861 -0.001848 -0.005600
4.04380 6.77202 7.22038 -0.001676 -0.000374 0.000482
3.16771 8.49846 8.98424 -0.001317 -0.000475 -0.004639
5.12635 9.75726 9.08928 0.005101 -0.001631 -0.016661
3.06437 10.78823 10.06475 -0.005167 -0.004103 -0.006757
1.70036 10.94377 9.79461 -0.007215 -0.004653 -0.006585
1.03023 12.11231 10.14739 -0.002882 0.012658 -0.002416
1.73246 13.19296 10.68849 0.004630 -0.006789 -0.006002
3.06157 12.99423 11.07781 0.009726 -0.000992 -0.004433
3.72040 11.79716 10.79230 0.001295 0.001026 -0.003126
1.49266 3.64807 10.10189 -0.005808 -0.013143 -0.001662
0.09208 3.06908 10.25293 0.013947 0.025029 -0.021366
12.56707 3.59663 9.26311 0.005864 -0.007305 -0.005998
12.96482 4.30802 8.18191 0.024146 -0.016217 0.018317
0.90407 4.53029 7.90704 0.012017 -0.007919 0.010388
1.85939 4.18893 8.80202 0.015531 0.001837 -0.008519
11.08007 5.87465 7.96488 0.005888 -0.006821 -0.014976
10.87153 6.99756 7.04508 -0.000061 0.001784 0.017932
11.51602 6.70987 5.83356 0.001656 -0.005970 0.008985
12.30447 5.46579 6.02452 0.002230 0.004009 -0.006178
11.39068 7.53495 4.71814 0.008666 -0.007794 -0.015566
10.63243 8.68183 4.93046 0.000636 -0.001238 -0.014572
10.11023 9.01610 6.18170 -0.004105 0.008513 -0.012032
10.18891 8.18096 7.28356 -0.007322 0.007456 0.017221
9.33400 10.26449 6.05544 -0.000638 0.004590 -0.010410
10.10031 9.66453 3.94902 -0.002171 0.003989 -0.004739
8.61514 11.69417 4.16832 -0.008009 0.001203 -0.000139
7.82364 11.58305 3.02072 0.000584 -0.006965 -0.002368
7.03099 12.65442 2.60783 -0.002433 -0.009792 -0.014021
7.03081 0.37114 3.35271 -0.005962 0.019495 0.010069
7.86548 0.49609 4.46852 0.021149 0.002610 0.018904
8.65827 12.90605 4.87010 0.016032 -0.009229 0.019271
5.58414 1.72730 1.94985 -0.005828 0.014649 -0.020079
4.39581 2.45626 2.05337 -0.012849 0.003552 0.021070
3.75326 2.86837 0.88878 -0.000836 -0.000502 0.007296
4.27844 2.54953 13.17128 -0.009773 0.003555 -0.011084
5.46271 1.81774 13.09072 0.011224 -0.012217 0.003317
6.13517 1.41301 0.70506 -0.004758 -0.003241 0.024282
12.06531 6.88306 11.00997 0.001931 -0.003379 0.000532
3.38829 8.49508 1.84866 -0.009927 -0.002082 -0.001813
6.18774 2.14920 8.87950 0.002207 -0.006554 0.007812
8.40079 7.44132 12.42125 0.015146 0.015114 0.002188
13.38458 13.01780 4.41936 -0.006978 -0.005788 0.016725
12.28225 1.05576 10.95308 -0.000556 -0.004890 -0.004456
6.71813 5.63374 4.92220 0.013830 -0.011648 -0.005046
3.76901 9.66527 9.52396 0.003174 0.003672 -0.005543
12.04828 5.03703 7.37262 -0.011772 0.009006 0.006614
9.30942 10.57616 4.69135 -0.012931 0.019811 0.001848
3.78546 11.09613 6.74258 0.008760 0.010606 -0.010235
12.17486 4.86920 12.17247 0.013543 0.003782 0.003972
12.53578 8.98296 10.12963 0.014216 0.008428 0.007164
3.09479 6.24251 2.44732 -0.010770 0.000432 0.010876
3.32461 10.49178 0.61027 -0.004635 -0.003527 0.004242
12.25519 11.47979 12.71429 -0.001605 0.002970 0.034103
7.76262 1.04620 10.23283 -0.009895 0.002901 0.002873
4.80216 3.82769 8.02143 -0.001412 0.007467 -0.002956
9.75467 5.74231 13.34307 0.000183 -0.006494 0.002591
6.48673 8.42068 11.45742 0.006831 0.000038 -0.007771
10.93436 2.76620 2.62040 -0.016205 0.005513 -0.011764
11.94616 11.28632 5.07737 -0.004635 0.011429 0.004763
1.50270 1.27215 4.60701 -0.001940 -0.005957 0.006266
10.35107 13.31375 10.36062 0.004702 0.000957 -0.003623
2.25583 3.72035 11.07177 0.002914 -0.007507 -0.010603
1.23247 1.01278 10.88957 0.001340 -0.010355 -0.013424
4.70864 4.43085 5.14617 0.004807 0.009608 0.003429
8.17938 7.44562 4.90174 0.001235 0.007198 0.001217
2.02958 8.09793 9.19889 -0.001981 -0.009101 -0.001957
5.93899 10.59593 9.43236 -0.003132 -0.004608 -0.009717
6.20291 1.44275 3.15424 0.018346 -0.013435 0.004059
10.52861 5.67074 9.04471 -0.001845 0.013567 0.026623
13.05497 4.90295 5.24716 0.002289 -0.012815 0.011192
8.77928 10.88428 6.95968 -0.000530 -0.001878 -0.005775
10.24310 9.68326 2.74103 0.004192 -0.010163 0.019987
1.35358 9.91173 11.98152 0.008159 0.015218 -0.001757
1.03948 5.26895 0.46599 0.001631 -0.008846 0.011740
5.22623 10.36434 2.43206 0.003128 0.002911 -0.018878
5.38595 11.62321 4.56617 0.009122 -0.007400 -0.013767
2.22061 9.20824 6.21106 -0.001685 -0.003294 0.002707
2.07196 7.93718 4.07991 -0.010146 0.002205 0.000880
6.49731 11.56930 6.73523 0.011124 0.001114 -0.003083
7.51970 0.08786 7.74637 0.001689 -0.001235 0.009939
3.60918 1.72311 8.53840 -0.004063 -0.004192 0.006196
2.58133 13.15046 7.53267 0.001921 -0.002207 -0.001619
5.37362 6.19510 9.74003 0.004697 0.002877 -0.005420
8.93351 3.29863 11.91424 0.003332 -0.006471 0.007421
10.28585 7.69708 0.77629 -0.004598 -0.003583 -0.002676
12.02844 9.43366 0.84767 -0.008142 -0.003576 0.008183
10.14870 11.48204 11.10139 0.012159 0.002651 -0.000251
8.41049 9.73752 10.99693 0.011514 0.002515 -0.013403
1.24559 11.85010 0.11405 0.004230 0.008551 0.030177
1.81032 12.53537 2.43245 0.012173 0.001567 0.020014
11.07554 13.06528 3.25986 -0.012986 0.005673 0.023901
10.51761 12.27971 0.98668 0.001571 0.009787 0.021600
1.47466 1.83415 7.64631 0.004261 -0.002428 -0.004355
10.92720 12.22499 7.74523 -0.014445 -0.008168 0.000808
9.80775 1.11637 12.00513 -0.007223 -0.011023 -0.016080
9.16346 1.89004 0.71053 0.006790 -0.007648 -0.026350
13.28516 2.67811 1.64248 -0.001470 -0.011340 -0.022192
0.48638 1.85782 12.95223 0.006426 -0.001354 -0.010528
8.96874 4.06793 1.20240 -0.014995 0.008606 -0.015747
7.05609 5.24562 2.24695 -0.008801 0.010123 0.000466
8.49971 4.13877 6.14151 0.011539 -0.005468 0.002596
10.39713 2.90337 5.08866 0.001479 0.000981 -0.016989
7.26534 9.10258 7.25629 -0.004703 -0.004777 -0.004036
3.14868 6.15466 7.20330 -0.011784 -0.007733 -0.002362
1.12505 10.14434 9.33554 -0.004932 -0.011303 -0.004030
13.43175 12.13634 9.98585 -0.003292 -0.007277 -0.006486
3.59025 0.32484 11.59545 -0.000814 -0.007689 -0.006132
4.75980 11.67928 11.08685 -0.002995 -0.005090 -0.005790
13.23024 3.36710 11.26259 -0.002635 0.004570 0.000851
11.51083 3.42836 9.46744 -0.010195 0.002616 0.000375
1.17903 5.00500 6.96557 0.003151 0.009049 -0.025728
2.91279 4.40371 8.62355 -0.017175 -0.002964 -0.007593
11.82453 7.28594 3.74927 0.000774 -0.009061 -0.003112
9.74000 8.42766 8.24559 -0.009982 0.002708 0.013622
7.80337 10.64622 2.46492 -0.002599 -0.011167 0.003296
6.37805 12.54003 1.74448 -0.005361 -0.008947 -0.019241
7.85218 1.43125 5.02474 -0.007218 0.005094 -0.011317
9.28854 12.99988 5.75236 -0.011967 0.010124 0.003723
4.00632 2.70407 3.04173 0.006998 0.002154 0.009717
2.83317 3.45034 0.96559 0.012314 0.000463 0.010643
5.88120 1.54212 12.12281 0.005581 -0.003413 -0.012375
7.07194 0.86323 0.62723 0.005717 -0.006212 -0.004150
11.28280 6.63105 10.39667 0.023125 -0.000890 0.010194
3.76007 2.87513 12.27122 -0.007066 -0.001704 0.000590
-----------------------------------------------------------------------------------
total drift: -0.029338 -0.047141 0.058271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6095179159 eV
energy without entropy= -1428.6600270880 energy(sigma->0) = -1428.62635431
d Force = 0.1332892E-02[ 0.479E-03, 0.219E-02] d Energy = 0.1362096E-02-0.292E-04
d Force =-0.1763522E+00[-0.179E+00,-0.173E+00] d Ewald =-0.1763513E+00-0.901E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001362 1 .order -0.001333 -0.002187 -0.000479
(g-gl).g = 0.685E-02 g.g = 0.686E-02 gl.gl = 0.677E-02
g(Force) = 0.686E-02 g(Stress)= 0.000E+00 ortho = 0.778E-04
gamma = 1.01084
trial = 0.31536
opt step = 0.40385 (harmonic = 0.40385) maximal distance =0.00217462
next E = -1428.609556 (d E = -0.00140)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3744635E-04 (-0.2038382E-02)
number of electron 692.0000034 magnetization
augmentation part 29.4971746 magnetization
free energy = -0.142860956013E+04 energy without entropy= -0.142866002311E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3975454E-04 (-0.5021891E-04)
number of electron 692.0000034 magnetization
augmentation part 29.4973902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9551
0.9551
free energy = -0.142860959988E+04 energy without entropy= -0.142866013641E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2613786E-05 (-0.1440628E-05)
number of electron 692.0000034 magnetization
augmentation part 29.4973902 magnetization
free energy = -0.142860959727E+04 energy without entropy= -0.142866011397E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1553 2 -55.2419 3 -55.2616 4 -57.1789 5 -55.1039
6 -55.3092 7 -55.3239 8 -55.2066 9 -57.2468 10 -57.2665
11 -55.3599 12 -54.4390 13 -54.3214 14 -55.8690 15 -54.3715
16 -54.4901 17 -55.6878 18 -54.2651 19 -54.3678 20 -55.4142
21 -54.4200 22 -54.2587 23 -57.4328 24 -55.5450 25 -55.5417
26 -57.4767 27 -55.4439 28 -55.5504 29 -55.5154 30 -55.3638
31 -57.4127 32 -57.4594 33 -55.3398 34 -54.1408 35 -54.0925
36 -55.4549 37 -53.9035 38 -54.1616 39 -55.5950 40 -54.1632
41 -54.3342 42 -55.2914 43 -54.2883 44 -54.1475 45 -57.3297
46 -55.3534 47 -55.4342 48 -57.3204 49 -55.2987 50 -55.5033
51 -55.2759 52 -55.2184 53 -56.9634 54 -57.5123 55 -55.4015
56 -54.2290 57 -54.3131 58 -55.7191 59 -54.1971 60 -54.2965
61 -55.9980 62 -54.3975 63 -54.5764 64 -55.4250 65 -54.6812
66 -54.5296 67 -57.2338 68 -55.4063 69 -55.4073 70 -57.2981
71 -55.2471 72 -55.3511 73 -55.3964 74 -55.3264 75 -57.3352
76 -57.1842 77 -55.3193 78 -54.1776 79 -54.2318 80 -55.7574
81 -54.1469 82 -54.2010 83 -56.4579 84 -55.0388 85 -55.0388
86 -56.0537 87 -55.1913 88 -54.6303 89 -57.8780 90 -55.6086
91 -55.6166 92 -57.7293 93 -55.4220 94 -55.4516 95 -55.4333
96 -55.4093 97 -57.3644 98 -57.3079 99 -55.4701 100 -54.5621
101 -54.4504 102 -55.8850 103 -54.3365 104 -54.5384 105 -55.4928
106 -53.8162 107 -53.8774 108 -53.6837 109 -54.0062 110 -54.0759
111 -70.2797 112 -70.6209 113 -70.9127 114 -70.8799 115 -70.7053
116 -70.5709 117 -70.6088 118 -70.7008 119 -71.1948 120 -70.8105
121 -77.2553 122 -75.8451 123 -75.8226 124 -75.9472 125 -75.9995
126 -76.8826 127 -76.1031 128 -76.1966 129 -76.1531 130 -76.1601
131 -77.3082 132 -76.1014 133 -75.9484 134 -75.5371 135 -75.7638
136 -77.1934 137 -75.8599 138 -76.0320 139 -76.0187 140 -75.8872
141 -77.1594 142 -76.7011 143 -76.4497 144 -76.0794 145 -75.9964
146 -37.9615 147 -38.1121 148 -37.6230 149 -37.6325 150 -37.7490
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.11225 106.26058 -2937.63880 -199.57202 2259.39427 1129.59847
Hartree 6012.86090 9677.10457 6536.61070 -323.47036 1154.68665 215.88115
E(xc) -2772.15629 -2774.01039 -2771.60330 1.00521 5.79851 4.89174
Local -10842.60323-18506.40402-12285.88179 550.06547 -3343.38354 -1265.96931
n-local -1259.64101 -1258.29102 -1257.21462 -8.18490 0.18825 -5.14198
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Kinetic 11609.93541 11702.48078 11655.94613 -17.34006 -82.10246 -75.18922
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7883742 -17.6582900 -23.1082130 2.1289024 -3.1229592 4.3212606
in kB -13.5578480 -11.5164567 -15.0708101 1.3884364 -2.0367445 2.8182577
external PRESSURE = -13.3817050 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.653E+02 0.122E+02 -.868E+01 -.709E+02 -.124E+02 0.102E+02 0.555E+01 0.236E+00 -.157E+01 -.321E-03 0.316E-03 0.862E-03
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-----------------------------------------------------------------------------------------------
0.876E+01 0.479E+01 0.603E+02 -.551E-13 -.831E-12 -.259E-12 -.879E+01 -.483E+01 -.602E+02 -.434E-02 -.415E-02 0.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60233 5.99041 11.92841 0.001612 -0.008663 0.002541
0.29772 6.68859 12.52954 -0.003020 -0.000843 0.001713
0.38754 7.96289 11.95104 -0.008088 0.001806 -0.006091
12.77956 8.07890 10.91624 0.004803 -0.034369 0.024411
1.31082 8.90509 12.39078 0.008107 -0.000007 0.006207
2.12043 8.49062 13.44287 -0.004148 -0.001807 0.004551
2.04416 7.20735 0.46457 -0.011939 -0.008673 0.008203
1.13682 6.25566 0.01323 0.000274 -0.005320 0.007160
2.89161 7.17523 1.68550 0.001807 0.021073 -0.009742
3.01280 9.31994 0.75141 0.005984 0.016720 0.009497
3.65351 9.06905 3.12465 -0.008389 0.009415 0.006808
4.58891 10.09197 3.27000 0.011438 0.025703 0.011173
4.67739 10.80257 4.46960 -0.014652 -0.001150 0.008784
3.82467 10.46951 5.52059 0.002486 -0.007175 -0.025184
2.89747 9.42810 5.38479 -0.015812 -0.008139 -0.006017
2.81163 8.72913 4.19334 0.003752 0.016898 0.011849
4.46612 12.27065 7.04808 -0.012422 -0.011393 0.007722
5.85400 12.37408 7.08341 0.008337 0.005585 -0.006453
6.43586 0.03169 7.66059 0.002274 -0.001263 0.001441
5.62656 1.03873 8.18958 0.008333 -0.004433 0.004917
4.23384 0.94127 8.11253 0.002723 0.006051 0.004379
3.65923 13.29098 7.53985 0.004080 0.014610 -0.004908
7.18093 2.06132 9.89155 0.001041 -0.017950 0.006715
7.29904 3.43046 10.46577 -0.008257 0.012723 0.000527
6.34031 4.24533 9.85576 -0.007783 0.009730 -0.009602
5.65594 3.45014 8.81228 0.014728 -0.005288 0.013657
6.13532 5.57577 10.21110 -0.001932 -0.002883 -0.007913
7.00741 6.05819 11.17925 0.005344 -0.007461 -0.005717
7.98611 5.25111 11.76504 0.002355 -0.007197 -0.000264
8.15610 3.90706 11.45242 0.001278 -0.011458 -0.002423
8.83800 6.10335 12.62278 -0.010341 0.003318 -0.005874
7.19960 7.45059 11.66691 -0.015391 0.014305 -0.011227
9.26058 8.56217 12.61659 0.012910 0.002720 0.001455
10.26297 8.50530 0.05329 0.012860 -0.008920 0.023910
11.25303 9.47860 0.08425 0.006609 -0.007447 0.029419
11.22564 10.53422 12.71510 0.013753 0.001432 -0.003371
10.19321 10.63480 11.78310 -0.017920 0.014467 -0.014592
9.21270 9.64903 11.72892 -0.009746 0.002503 -0.017315
12.58047 11.97311 0.43452 0.006354 0.021007 0.029382
0.44859 12.10667 0.81321 -0.000501 -0.013707 0.009022
0.76676 12.50132 2.12002 -0.003264 -0.002846 0.004938
13.20825 12.79893 3.01705 -0.008402 0.002478 -0.000619
11.87563 12.77366 2.58148 -0.020579 -0.011399 -0.022732
11.55665 12.34865 1.30657 0.012353 -0.011515 0.012655
12.55374 12.32083 5.31848 -0.007763 0.000932 0.006645
12.60875 13.03448 6.60312 -0.013577 0.004220 0.022768
0.19172 0.48352 6.53790 0.005441 0.016283 0.008501
0.67248 0.53671 5.10866 0.012762 0.016790 0.024359
0.61115 1.17119 7.67677 -0.001251 -0.002209 -0.008807
13.31723 0.96573 8.83128 0.008638 0.005870 -0.005040
12.15395 0.20127 8.80862 -0.006989 -0.005892 -0.015864
11.78958 12.89294 7.71421 -0.006127 0.000656 0.002574
11.45926 0.30774 10.10824 -0.003321 -0.005248 -0.015582
0.04744 1.49395 10.24913 0.008236 0.001047 -0.007365
11.92588 1.47433 12.27459 -0.009123 0.002927 -0.005698
10.57718 1.48707 12.67927 -0.019780 0.003236 -0.001081
10.21145 1.92970 0.41312 0.004872 0.005095 0.000391
11.18102 2.39473 1.30406 0.003109 -0.019599 -0.037039
12.52537 2.36075 0.92509 0.011798 -0.000991 -0.017069
12.89834 1.89342 13.20366 -0.001933 0.006539 0.004967
9.78922 3.38341 3.07629 0.015048 -0.006682 0.003654
8.83893 4.03054 2.28068 -0.022569 0.015629 -0.050003
7.77227 4.71291 2.87370 -0.004972 0.004700 -0.020874
7.64229 4.75600 4.26022 0.005766 -0.000448 -0.015040
8.58913 4.09274 5.05340 0.006596 -0.003482 0.034819
9.65000 3.40702 4.47271 0.009206 -0.006874 0.012940
5.40873 5.37909 5.43536 -0.020975 -0.025398 -0.001703
5.13515 6.51828 6.38742 -0.002629 0.006098 0.001874
6.24454 7.37222 6.37702 0.000385 0.015691 0.014990
7.18579 6.88588 5.34388 -0.017379 -0.006449 0.012403
6.39148 8.45103 7.24738 -0.004373 0.006251 0.004231
5.32351 8.65885 8.11009 0.012088 0.004414 -0.008530
4.16902 7.87461 8.07003 -0.005601 -0.002954 -0.005980
4.04378 6.77198 7.22033 -0.002986 0.000014 0.001560
3.16769 8.49841 8.98410 0.000660 0.001222 -0.003870
5.12635 9.75722 9.08913 0.005124 0.000670 -0.015554
3.06437 10.78821 10.06465 -0.004978 -0.005540 -0.007558
1.70033 10.94372 9.79456 -0.005963 -0.004445 -0.006498
1.03023 12.11222 10.14734 -0.002842 0.016275 -0.001762
1.73249 13.19298 10.68838 0.002695 -0.010101 -0.007483
3.06150 12.99415 11.07769 0.012566 -0.000947 -0.003748
3.72040 11.79706 10.79220 0.000316 0.002341 -0.002931
1.49298 3.64799 10.10187 -0.025900 -0.014307 -0.017848
0.09205 3.06906 10.25297 0.019773 0.022769 -0.036019
12.56693 3.59656 9.26305 0.011145 -0.003763 -0.008483
12.96464 4.30815 8.18182 0.028894 -0.023289 0.025599
0.90402 4.53033 7.90693 0.016122 -0.011721 0.018740
1.85952 4.18890 8.80194 0.005866 0.002132 -0.012968
11.08003 5.87474 7.96528 0.018010 0.000122 -0.046227
10.87163 6.99753 7.04502 -0.001885 0.000078 0.024919
11.51612 6.70976 5.83358 0.001966 -0.005387 0.008135
12.30457 5.46569 6.02448 0.008800 -0.001955 -0.010291
11.39060 7.53493 4.71824 0.012016 -0.011464 -0.017828
10.63240 8.68179 4.93058 -0.000076 0.001063 -0.018524
10.11017 9.01614 6.18175 -0.004297 0.006970 -0.009408
10.18893 8.18082 7.28352 -0.009462 0.013520 0.016981
9.33384 10.26459 6.05561 0.000792 0.004287 -0.011013
10.10036 9.66441 3.94895 -0.001243 0.005172 -0.016438
8.61514 11.69410 4.16843 -0.011722 0.001789 -0.004358
7.82360 11.58299 3.02077 0.002877 -0.008467 -0.001825
7.03110 12.65441 2.60787 -0.005102 -0.012240 -0.018973
7.03092 0.37115 3.35263 -0.009862 0.027072 0.011132
7.86546 0.49618 4.46850 0.021094 0.000904 0.018603
8.65806 12.90604 4.87003 0.020283 -0.007192 0.024852
5.58419 1.72721 1.94996 -0.002149 0.013865 -0.024605
4.39593 2.45617 2.05337 -0.022215 0.010170 0.021689
3.75316 2.86845 0.88890 0.004829 -0.004478 0.007133
4.27843 2.54950 13.17138 -0.015087 0.006625 -0.010694
5.46268 1.81772 13.09083 0.018063 -0.017062 0.003063
6.13532 1.41282 0.70513 -0.008688 -0.001096 0.021537
12.06552 6.88296 11.01019 -0.002530 -0.000758 -0.005337
3.38789 8.49513 1.84871 -0.008921 0.001545 -0.001508
6.18775 2.14916 8.87958 0.000407 -0.004801 0.007540
8.40075 7.44126 12.42115 0.016845 0.018134 0.002646
13.38441 13.01791 4.41959 -0.005263 -0.004994 0.014177
12.28225 1.05587 10.95275 -0.001110 -0.004692 0.001241
6.71809 5.63377 4.92229 0.015586 -0.011345 -0.004807
3.76902 9.66528 9.52377 0.001354 0.003268 -0.005592
12.04825 5.03718 7.37276 -0.010674 0.007968 0.003089
9.30939 10.57611 4.69144 -0.012883 0.020462 -0.001544
3.78538 11.09614 6.74244 0.011649 0.017079 -0.006658
12.17488 4.86902 12.17249 0.016435 0.009104 0.003306
12.53606 8.98293 10.12987 0.012482 0.016141 0.000903
3.09461 6.24252 2.44724 -0.010731 -0.006020 0.017236
3.32471 10.49200 0.61038 -0.007489 -0.011503 0.005429
12.25532 11.48003 12.71448 -0.008422 -0.004552 0.030598
7.76261 1.04600 10.23296 -0.015061 0.011324 0.000907
4.80225 3.82789 8.02152 -0.006058 0.009307 -0.007575
9.75453 5.74216 13.34302 0.004897 -0.008078 0.006181
6.48670 8.42085 11.45729 0.013217 -0.008241 -0.006881
10.93451 2.76601 2.62017 -0.025055 0.010640 -0.006427
11.94602 11.28636 5.07749 -0.004773 0.013072 0.005657
1.50280 1.27219 4.60724 -0.005042 -0.008970 0.008458
10.35110 13.31373 10.36052 0.004817 0.000819 -0.003982
2.25593 3.72030 11.07150 0.015808 -0.007176 0.004089
1.23257 1.01283 10.88938 0.001180 -0.010766 -0.013836
4.70848 4.43082 5.14624 0.011724 0.020194 0.007074
8.17926 7.44575 4.90191 0.007775 0.011498 -0.001566
2.02963 8.09779 9.19886 -0.002813 -0.009815 -0.001898
5.93905 10.59587 9.43218 -0.003234 -0.005028 -0.010557
6.20299 1.44299 3.15422 0.023519 -0.021298 0.006509
10.52867 5.67098 9.04472 -0.010793 0.010885 0.047023
13.05525 4.90259 5.24715 -0.007192 -0.006584 0.021977
8.77906 10.88457 6.95975 0.001602 -0.004768 -0.009731
10.24331 9.68306 2.74074 0.002191 -0.010507 0.037959
1.35380 9.91179 11.98168 0.006921 0.013956 -0.002466
1.03935 5.26886 0.46597 0.003158 -0.006588 0.012174
5.22631 10.36450 2.43208 0.001162 0.001441 -0.018678
5.38613 11.62322 4.56608 0.008267 -0.008079 -0.013784
2.22064 9.20811 6.21084 -0.001433 -0.002055 0.004281
2.07177 7.93711 4.07990 -0.008457 0.004439 0.001423
6.49740 11.56941 6.73524 0.011499 0.000260 -0.003552
7.51974 0.08784 7.74648 0.003009 -0.000936 0.010520
3.60919 1.72297 8.53840 -0.005102 -0.002499 0.007595
2.58141 13.15051 7.53268 -0.000791 -0.002861 -0.001785
5.37370 6.19529 9.74004 0.005304 0.001089 -0.005692
8.93343 3.29846 11.91420 0.002687 -0.004338 0.007726
10.28573 7.69701 0.77626 -0.004179 -0.001860 -0.003897
12.02841 9.43369 0.84774 -0.010251 -0.003743 0.007185
10.14891 11.48206 11.10143 0.011632 0.001861 0.000358
8.41068 9.73745 10.99691 0.011779 0.002750 -0.013844
1.24565 11.85024 0.11453 0.005027 0.007742 0.028208
1.81050 12.53535 2.43251 0.011963 0.001804 0.021587
11.07528 13.06528 3.25990 -0.011908 0.005906 0.025778
10.51757 12.27983 0.98691 0.002280 0.009370 0.021624
1.47473 1.83413 7.64626 0.002995 -0.003343 -0.004391
10.92718 12.22499 7.74520 -0.013129 -0.006914 0.001154
9.80756 1.11631 12.00520 -0.006725 -0.011737 -0.018576
9.16340 1.88994 0.71025 0.005896 -0.007530 -0.025660
13.28519 2.67793 1.64210 -0.001393 -0.010664 -0.020279
0.48648 1.85784 12.95222 0.007618 -0.001721 -0.011882
8.96857 4.06802 1.20242 -0.015539 0.008306 -0.012771
7.05591 5.24577 2.24707 -0.009044 0.010452 -0.000786
8.49982 4.13870 6.14124 0.011532 -0.005217 0.002893
10.39725 2.90332 5.08839 0.000457 0.001563 -0.016365
7.26539 9.10262 7.25625 -0.006867 -0.006472 -0.004126
3.14860 6.15463 7.20328 -0.010642 -0.007076 -0.002453
1.12502 10.14429 9.33554 -0.005262 -0.011973 -0.004435
13.43176 12.13631 9.98578 -0.003694 -0.007594 -0.006537
3.59022 0.32469 11.59535 -0.000348 -0.006899 -0.005741
4.75980 11.67917 11.08678 -0.002974 -0.004975 -0.005852
13.23028 3.36714 11.26216 -0.005899 0.006915 0.012555
11.51069 3.42843 9.46741 -0.010888 0.002000 0.000910
1.17911 5.00492 6.96555 0.003180 0.010695 -0.028301
2.91281 4.40367 8.62357 -0.013496 -0.001909 -0.009437
11.82457 7.28568 3.74940 -0.000975 -0.007113 -0.001501
9.73991 8.42789 8.24546 -0.008742 0.000142 0.013114
7.80341 10.64607 2.46505 -0.003353 -0.009843 0.003336
6.37815 12.53995 1.74447 -0.004815 -0.008633 -0.018208
7.85206 1.43141 5.02458 -0.006482 0.004841 -0.010376
9.28836 12.99994 5.75228 -0.012174 0.010018 0.003843
4.00630 2.70416 3.04169 0.008411 0.001227 0.009677
2.83312 3.45049 0.96568 0.012233 0.000331 0.011286
5.88132 1.54207 12.12293 0.004136 -0.002638 -0.011343
7.07216 0.86307 0.62723 0.004214 -0.005209 -0.004118
11.28306 6.63097 10.39673 0.024778 -0.000612 0.012759
3.75987 2.87514 12.27136 -0.005052 -0.002621 0.001281
-----------------------------------------------------------------------------------
total drift: -0.030010 -0.044153 0.054337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6095972699 eV
energy without entropy= -1428.6601139703 energy(sigma->0) = -1428.62643617
d Force = 0.7711013E-04[ 0.198E-04, 0.134E-03] d Energy = 0.7935404E-04-0.224E-05
d Force =-0.5055164E-01[-0.508E-01,-0.503E-01] d Ewald =-0.5055235E-01 0.712E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7361389E-03 (-0.1293732E-01)
number of electron 692.0000035 magnetization
augmentation part 29.4970835 magnetization
free energy = -0.142861033602E+04 energy without entropy= -0.142866078823E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2316565E-03 (-0.2991695E-03)
number of electron 692.0000035 magnetization
augmentation part 29.4969021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9294
0.9294
free energy = -0.142861056768E+04 energy without entropy= -0.142866106812E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1696946E-04 (-0.8941595E-05)
number of electron 692.0000035 magnetization
augmentation part 29.4967774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
0.9544 1.8583
free energy = -0.142861055071E+04 energy without entropy= -0.142866101837E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1742395E-05 (-0.4342283E-05)
number of electron 692.0000035 magnetization
augmentation part 29.4967774 magnetization
free energy = -0.142861054897E+04 energy without entropy= -0.142866108727E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1556 2 -55.2415 3 -55.2613 4 -57.1781 5 -55.1041
6 -55.3088 7 -55.3236 8 -55.2066 9 -57.2458 10 -57.2676
11 -55.3603 12 -54.4399 13 -54.3214 14 -55.8688 15 -54.3715
16 -54.4901 17 -55.6876 18 -54.2643 19 -54.3668 20 -55.4133
21 -54.4192 22 -54.2577 23 -57.4330 24 -55.5450 25 -55.5416
26 -57.4766 27 -55.4439 28 -55.5506 29 -55.5156 30 -55.3638
31 -57.4117 32 -57.4604 33 -55.3397 34 -54.1407 35 -54.0924
36 -55.4551 37 -53.9038 38 -54.1616 39 -55.5936 40 -54.1622
41 -54.3342 42 -55.2903 43 -54.2879 44 -54.1465 45 -57.3276
46 -55.3521 47 -55.4330 48 -57.3202 49 -55.2978 50 -55.5024
51 -55.2749 52 -55.2170 53 -56.9622 54 -57.5123 55 -55.4013
56 -54.2288 57 -54.3127 58 -55.7183 59 -54.1970 60 -54.2967
61 -55.9985 62 -54.3968 63 -54.5752 64 -55.4239 65 -54.6802
66 -54.5285 67 -57.2341 68 -55.4060 69 -55.4070 70 -57.2964
71 -55.2465 72 -55.3506 73 -55.3961 74 -55.3260 75 -57.3347
76 -57.1839 77 -55.3191 78 -54.1774 79 -54.2316 80 -55.7575
81 -54.1469 82 -54.2010 83 -56.4584 84 -55.0394 85 -55.0394
86 -56.0536 87 -55.1916 88 -54.6297 89 -57.8760 90 -55.6094
91 -55.6177 92 -57.7315 93 -55.4230 94 -55.4525 95 -55.4346
96 -55.4103 97 -57.3641 98 -57.3099 99 -55.4694 100 -54.5618
101 -54.4506 102 -55.8864 103 -54.3355 104 -54.5370 105 -55.4955
106 -53.8187 107 -53.8789 108 -53.6870 109 -54.0089 110 -54.0786
111 -70.2809 112 -70.6227 113 -70.9125 114 -70.8784 115 -70.7026
116 -70.5695 117 -70.6061 118 -70.7005 119 -71.1954 120 -70.8096
121 -77.2553 122 -75.8457 123 -75.8207 124 -75.9450 125 -76.0009
126 -76.8820 127 -76.1041 128 -76.1958 129 -76.1523 130 -76.1624
131 -77.3075 132 -76.1003 133 -75.9503 134 -75.5370 135 -75.7645
136 -77.1942 137 -75.8635 138 -76.0300 139 -76.0180 140 -75.8877
141 -77.1627 142 -76.6956 143 -76.4520 144 -76.0781 145 -76.0003
146 -37.9587 147 -38.1109 148 -37.6208 149 -37.6309 150 -37.7496
151 -37.7595 152 -37.4865 153 -37.5148 154 -37.7545 155 -37.6554
156 -38.4134 157 -38.2211 158 -37.2958 159 -37.4265 160 -36.9729
161 -37.2949 162 -37.3451 163 -37.4339 164 -37.5860 165 -37.4511
166 -38.2845 167 -38.1172 168 -37.2628 169 -37.7274 170 -37.4182
171 -37.4428 172 -37.6303 173 -37.7334 174 -38.0413 175 -37.8768
176 -38.1788 177 -38.2692 178 -37.2747 179 -37.6833 180 -37.3811
181 -37.2087 182 -37.8830 183 -38.1158 184 -38.1926 185 -37.7525
186 -38.3359 187 -38.3738 188 -37.7168 189 -37.7645 190 -37.6166
191 -37.8262 192 -36.9116 193 -37.0672 194 -37.3562 195 -37.6003
196 -39.8580 197 -36.8436
E-fermi : -0.4181 XC(G=0): -7.3490 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9869 2.00000
2 -22.6627 2.00000
3 -22.6373 2.00000
4 -22.6235 2.00000
5 -22.5965 2.00000
6 -22.5792 2.00000
7 -22.5786 2.00000
8 -22.5375 2.00000
9 -22.4645 2.00000
10 -22.4421 2.00000
11 -22.4034 2.00000
12 -22.3915 2.00000
13 -22.3507 2.00000
14 -22.2872 2.00000
15 -22.2265 2.00000
16 -22.1054 2.00000
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58 -15.2509 2.00000
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63 -14.7540 2.00000
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67 -14.2877 2.00000
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69 -14.1966 2.00000
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92 -11.9988 2.00000
93 -11.9632 2.00000
94 -11.7376 2.00000
95 -11.6965 2.00000
96 -11.6170 2.00000
97 -11.4634 2.00000
98 -11.4489 2.00000
99 -11.3305 2.00000
100 -11.2044 2.00000
101 -11.1584 2.00000
102 -11.0747 2.00000
103 -11.0432 2.00000
104 -10.9904 2.00000
105 -10.9691 2.00000
106 -10.8922 2.00000
107 -10.8322 2.00000
108 -10.6887 2.00000
109 -10.6507 2.00000
110 -10.5757 2.00000
111 -10.5503 2.00000
112 -10.5273 2.00000
113 -10.4230 2.00000
114 -10.3764 2.00000
115 -10.3328 2.00000
116 -10.2747 2.00000
117 -10.2653 2.00000
118 -10.2037 2.00000
119 -10.1891 2.00000
120 -10.1011 2.00000
121 -10.0631 2.00000
122 -10.0045 2.00000
123 -9.9245 2.00000
124 -9.8053 2.00000
125 -9.7114 2.00000
126 -9.5740 2.00000
127 -9.4764 2.00000
128 -9.4178 2.00000
129 -9.3362 2.00000
130 -9.2234 2.00000
131 -9.1716 2.00000
132 -9.1154 2.00000
133 -9.0930 2.00000
134 -9.0411 2.00000
135 -8.9506 2.00000
136 -8.8654 2.00000
137 -8.8175 2.00000
138 -8.8029 2.00000
139 -8.7918 2.00000
140 -8.7099 2.00000
141 -8.6947 2.00000
142 -8.4671 2.00000
143 -8.4031 2.00000
144 -8.3477 2.00000
145 -8.2835 2.00000
146 -8.1405 2.00000
147 -8.1031 2.00000
148 -8.0795 2.00000
149 -8.0125 2.00000
150 -7.8999 2.00000
151 -7.8595 2.00000
152 -7.8385 2.00000
153 -7.7936 2.00000
154 -7.7788 2.00000
155 -7.7022 2.00000
156 -7.6624 2.00000
157 -7.6188 2.00000
158 -7.5722 2.00000
159 -7.5233 2.00000
160 -7.4199 2.00000
161 -7.3905 2.00000
162 -7.3430 2.00000
163 -7.2972 2.00000
164 -7.2176 2.00000
165 -7.1956 2.00000
166 -7.1612 2.00000
167 -7.1370 2.00000
168 -7.1239 2.00000
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170 -7.0975 2.00000
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200 -6.2942 2.00000
201 -6.2671 2.00000
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203 -6.1957 2.00000
204 -6.1816 2.00000
205 -6.1466 2.00000
206 -6.1263 2.00000
207 -6.1032 2.00000
208 -6.0957 2.00000
209 -6.0470 2.00000
210 -6.0231 2.00000
211 -6.0039 2.00000
212 -5.9929 2.00000
213 -5.9506 2.00000
214 -5.9442 2.00000
215 -5.9154 2.00000
216 -5.9041 2.00000
217 -5.8915 2.00000
218 -5.8693 2.00000
219 -5.8478 2.00000
220 -5.8279 2.00000
221 -5.7972 2.00000
222 -5.7684 2.00000
223 -5.7527 2.00000
224 -5.7140 2.00000
225 -5.6939 2.00000
226 -5.6807 2.00000
227 -5.6377 2.00000
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229 -5.5767 2.00000
230 -5.5537 2.00000
231 -5.5311 2.00000
232 -5.5252 2.00000
233 -5.5179 2.00000
234 -5.4594 2.00000
235 -5.4484 2.00000
236 -5.4006 2.00000
237 -5.3791 2.00000
238 -5.3569 2.00000
239 -5.3301 2.00000
240 -5.3057 2.00000
241 -5.2844 2.00000
242 -5.2563 2.00000
243 -5.2441 2.00000
244 -5.2106 2.00000
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246 -5.1814 2.00000
247 -5.1161 2.00000
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249 -5.0918 2.00000
250 -5.0775 2.00000
251 -5.0556 2.00000
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253 -4.9801 2.00000
254 -4.9643 2.00000
255 -4.9380 2.00000
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257 -4.8550 2.00000
258 -4.8418 2.00000
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260 -4.7799 2.00000
261 -4.7665 2.00000
262 -4.7413 2.00000
263 -4.6931 2.00000
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265 -4.6315 2.00000
266 -4.5637 2.00000
267 -4.4888 2.00000
268 -4.3974 2.00000
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275 -4.0820 2.00000
276 -3.9882 2.00000
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279 -3.8103 2.00000
280 -3.7245 2.00000
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282 -3.5612 2.00000
283 -3.4528 2.00000
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285 -3.4353 2.00000
286 -3.4116 2.00000
287 -3.2828 2.00000
288 -3.1361 2.00000
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342 -0.8958 2.00376
343 -0.7273 2.05115
344 -0.6609 2.07088
345 -0.5736 1.96817
346 -0.5543 1.90605
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348 0.5880 -0.00000
349 0.7879 -0.00000
350 0.8467 -0.00000
351 1.0285 -0.00000
352 1.1491 -0.00000
353 1.6029 -0.00000
354 1.6184 -0.00000
355 1.7692 -0.00000
356 1.7918 -0.00000
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358 1.9113 -0.00000
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360 2.1149 -0.00000
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397 4.9477 0.00000
398 4.9809 0.00000
399 5.0014 0.00000
400 5.0246 0.00000
401 5.0398 0.00000
402 5.0893 0.00000
403 5.0983 0.00000
404 5.1301 0.00000
405 5.2163 0.00000
406 5.2445 0.00000
407 5.3690 0.00000
408 5.4135 0.00000
409 5.4631 0.00000
410 5.5296 0.00000
411 5.6009 0.00000
412 5.6634 0.00000
413 5.7007 0.00000
414 5.7934 0.00000
415 5.8707 0.00000
416 5.9393 0.00000
417 5.9799 0.00000
418 6.0733 0.00000
419 6.1450 0.00000
420 6.1701 0.00000
421 6.2138 0.00000
422 6.2736 0.00000
423 6.3221 0.00000
424 6.3552 0.00000
425 6.3607 0.00000
426 6.4269 0.00000
427 6.5040 0.00000
428 6.5594 0.00000
429 6.5910 0.00000
430 6.6667 0.00000
431 6.6953 0.00000
432 6.7129 0.00000
433 6.7267 0.00000
434 6.7734 0.00000
435 6.7868 0.00000
436 6.8433 0.00000
437 6.8750 0.00000
438 6.9095 0.00000
439 6.9281 0.00000
440 6.9901 0.00000
441 6.9960 0.00000
442 7.0255 0.00000
443 7.0655 0.00000
444 7.1252 0.00000
445 7.1365 0.00000
446 7.1681 0.00000
447 7.1879 0.00000
448 7.2149 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.117 -4.353 -0.450 -0.032 -0.317 -0.105 -0.004 -0.070
-4.353 2.230 0.284 0.053 0.242 0.067 0.003 0.046
-0.450 0.284 1.884 -0.200 0.248 0.204 -0.039 0.035
-0.032 0.053 -0.200 1.399 0.207 -0.039 0.119 0.027
-0.317 0.242 0.248 0.207 1.527 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.39545 106.11178 -2937.54599 -198.34428 2260.45883 1129.42463
Hartree 6013.00691 9676.67532 6536.63733 -322.68637 1155.08777 215.97020
E(xc) -2772.14802 -2773.99950 -2771.59750 1.00641 5.79984 4.89024
Local -10842.50552-18505.72576-12286.07626 548.09452 -3344.68734 -1265.97348
n-local -1259.60756 -1258.27442 -1257.21867 -8.19453 0.17948 -5.15402
augment 137.11517 139.38228 140.86604 -0.37332 2.29216 0.25326
Kinetic 11609.76086 11702.23012 11656.23870 -17.31416 -82.15898 -75.05082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9592163 -17.7857901 -22.8819783 2.1882913 -3.0282362 4.3600027
in kB -13.6692685 -11.5996103 -14.9232634 1.4271689 -1.9749676 2.8435246
external PRESSURE = -13.3973807 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.887E+01 0.477E+01 0.602E+02 0.286E-12 0.266E-12 0.173E-11 -.889E+01 -.482E+01 -.602E+02 -.970E-04 -.559E-03 -.309E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60253 5.99015 11.92868 0.006426 -0.003600 0.003751
0.29774 6.68840 12.52983 0.005931 0.003128 0.006652
0.38759 7.96275 11.95132 -0.001677 -0.000692 0.000959
12.77992 8.07850 10.91683 -0.000663 -0.008650 0.002563
1.31102 8.90506 12.39097 0.004470 0.008781 -0.000212
2.12041 8.49080 13.44310 -0.007043 -0.005652 0.003388
2.04393 7.20742 0.46498 -0.008168 0.000663 0.002775
1.13703 6.25563 0.01362 -0.011212 -0.013706 0.001570
2.89107 7.17558 1.68566 0.004754 0.000822 0.002559
3.01256 9.32045 0.75160 0.000724 -0.001260 0.006652
3.65296 9.06937 3.12454 0.004902 0.017736 0.006865
4.58879 10.09241 3.26988 0.004542 0.012091 0.002227
4.67725 10.80271 4.46969 0.002569 0.005322 -0.011471
3.82471 10.46961 5.52011 -0.007698 -0.005781 -0.003009
2.89741 9.42823 5.38455 -0.014992 -0.004826 0.001840
2.81137 8.72941 4.19337 -0.006657 0.001412 0.000941
4.46607 12.27076 7.04789 0.002451 -0.006458 0.007802
5.85432 12.37432 7.08327 -0.006579 0.001335 -0.005525
6.43606 0.03166 7.66088 0.000384 -0.001851 -0.001245
5.62664 1.03856 8.18981 0.006984 0.001450 0.007405
4.23393 0.94119 8.11279 0.005971 0.005577 0.001235
3.65930 13.29122 7.53975 0.005687 0.005082 -0.006814
7.18094 2.06099 9.89181 -0.007781 0.001784 0.002863
7.29899 3.43047 10.46580 -0.005376 0.009575 0.002293
6.34035 4.24544 9.85564 -0.003810 0.000644 -0.007996
5.65609 3.45026 8.81245 0.003902 -0.007510 0.000572
6.13539 5.57573 10.21080 -0.000667 0.006802 -0.002818
7.00748 6.05819 11.17900 0.002132 -0.007068 -0.007113
7.98610 5.25106 11.76490 0.000753 -0.002115 0.000363
8.15608 3.90700 11.45246 0.001541 -0.016198 -0.003527
8.83785 6.10324 12.62261 -0.002397 0.008641 0.001490
7.19937 7.45080 11.66648 0.005028 0.002705 -0.002681
9.26083 8.56220 12.61650 0.014662 0.003840 0.002402
10.26311 8.50521 0.05361 0.000552 -0.006378 0.011385
11.25282 9.47854 0.08497 0.007081 0.009221 0.009017
11.22561 10.53440 12.71547 0.010129 -0.000087 -0.000048
10.19303 10.63504 11.78304 0.003709 0.008796 0.001548
9.21295 9.64906 11.72860 -0.006019 -0.002048 -0.006664
12.58058 11.97327 0.43538 0.006460 0.011889 0.018822
0.44850 12.10642 0.81403 0.007964 -0.004240 0.023834
0.76692 12.50120 2.12086 -0.004969 -0.001225 0.004507
13.20805 12.79896 3.01764 -0.006019 0.001192 0.002384
11.87529 12.77344 2.58187 -0.017406 -0.003069 -0.002795
11.55683 12.34836 1.30719 -0.008875 -0.005758 0.013956
12.55325 12.32108 5.31884 -0.002288 0.007218 0.009331
12.60829 13.03470 6.60344 0.002305 0.009789 0.010030
0.19161 0.48379 6.53798 -0.006227 0.005793 0.011236
0.67251 0.53714 5.10941 -0.000551 -0.000966 0.014467
0.61115 1.17111 7.67656 0.007484 0.008299 0.001829
13.31736 0.96578 8.83110 -0.001171 -0.000918 -0.007423
12.15386 0.20117 8.80842 0.006496 0.007060 -0.010488
11.78951 12.89305 7.71430 -0.023753 -0.013345 0.001180
11.45926 0.30770 10.10768 -0.000790 -0.001232 -0.007580
0.04765 1.49397 10.24867 0.004276 0.003014 -0.004387
11.92580 1.47441 12.27398 -0.008298 0.002312 -0.003720
10.57694 1.48696 12.67874 -0.011842 0.005218 0.002566
10.21137 1.92972 0.41276 0.004565 -0.003623 -0.019747
11.18107 2.39444 1.30307 -0.002177 -0.008635 -0.009690
12.52532 2.36061 0.92440 0.013191 -0.003485 -0.020544
12.89849 1.89342 13.20319 -0.006243 0.002224 -0.005866
9.78928 3.38328 3.07605 -0.007026 0.008381 -0.011307
8.83823 4.03096 2.28012 0.006021 -0.003926 -0.021034
7.77196 4.71332 2.87330 -0.004084 0.002198 -0.006582
7.64241 4.75610 4.26002 0.010888 -0.002589 -0.006400
8.58943 4.09275 5.05341 -0.000068 0.000335 0.009421
9.65018 3.40691 4.47269 0.004607 -0.002012 -0.010685
5.40829 5.37894 5.43562 0.011490 0.001290 -0.000194
5.13508 6.51827 6.38754 -0.000032 0.007337 0.001239
6.24449 7.37236 6.37730 -0.005534 0.001640 0.005831
7.18554 6.88609 5.34425 -0.001595 -0.011965 -0.001440
6.39142 8.45107 7.24737 0.005419 0.011566 0.003125
5.32361 8.65895 8.10980 -0.004221 -0.002992 -0.004754
4.16894 7.87458 8.06972 -0.000407 0.003006 -0.002638
4.04368 6.77191 7.22025 -0.011618 -0.004017 0.001927
3.16766 8.49833 8.98377 -0.000871 0.001578 -0.001261
5.12643 9.75715 9.08855 -0.001388 0.001276 -0.011298
3.06429 10.78808 10.06432 -0.005431 -0.003365 -0.007456
1.70017 10.94353 9.79436 -0.003466 0.000681 -0.003829
1.03020 12.11230 10.14719 -0.002516 0.004092 -0.005921
1.73258 13.19287 10.68803 0.002118 -0.007747 -0.006556
3.06157 12.99395 11.07739 0.009068 -0.004823 -0.006328
3.72042 11.79691 10.79194 -0.002476 -0.000060 -0.004672
1.49323 3.64761 10.10155 -0.020574 -0.002540 -0.026074
0.09230 3.06939 10.25246 0.014868 0.006735 -0.031934
12.56680 3.59636 9.26277 0.005426 -0.004273 0.000050
12.96474 4.30806 8.18204 0.022705 -0.011673 0.010277
0.90417 4.53021 7.90701 0.015156 -0.000149 -0.004115
1.85989 4.18887 8.80158 -0.012753 -0.007765 0.000869
11.08023 5.87494 7.96534 -0.001078 -0.004297 -0.006570
10.87179 6.99745 7.04530 -0.004638 0.007472 0.015199
11.51634 6.70945 5.83375 -0.001262 0.008739 -0.005032
12.30491 5.46547 6.02424 0.001760 -0.001143 0.003081
11.39064 7.53470 4.71816 0.006620 -0.010977 -0.000006
10.63233 8.68172 4.93051 0.000068 0.000469 -0.015992
10.10997 9.01633 6.18171 -0.000109 -0.005112 -0.001766
10.18882 8.18074 7.28371 -0.007246 0.021159 0.002539
9.33352 10.26487 6.05577 0.003120 0.002919 -0.018693
10.10044 9.66424 3.94856 -0.008018 0.009033 0.020350
8.61496 11.69398 4.16859 -0.012661 0.008883 -0.003346
7.82357 11.58272 3.02086 0.002074 -0.005068 -0.001150
7.03126 12.65419 2.60764 -0.006954 0.007822 -0.006062
7.03098 0.37162 3.35265 0.005727 -0.008741 0.008375
7.86574 0.49638 4.46876 0.008660 -0.007593 -0.000687
8.65797 12.90590 4.87030 0.008430 -0.001579 0.008953
5.58425 1.72725 1.94980 -0.006295 0.015051 -0.001575
4.39581 2.45616 2.05374 -0.010868 0.004875 0.005391
3.75302 2.86856 0.88926 0.011920 -0.009430 -0.003607
4.27816 2.54954 13.17140 0.004946 -0.006350 0.006365
5.46290 1.81739 13.09112 -0.001935 -0.004719 -0.001891
6.13547 1.41243 0.70561 -0.001125 -0.001952 -0.000535
12.06592 6.88275 11.01056 0.002587 0.005217 -0.002655
3.38693 8.49524 1.84881 0.003893 0.013154 0.009092
6.18778 2.14901 8.87985 -0.004424 0.001373 0.004336
8.40096 7.44143 12.42100 0.008354 0.009409 -0.002483
13.38398 13.01804 4.42029 0.002261 0.002207 0.003704
12.28222 1.05602 10.95209 0.000757 -0.003101 0.008709
6.71827 5.63366 4.92241 0.005566 -0.001632 0.003468
3.76906 9.66536 9.52331 -0.002996 -0.002434 -0.006373
12.04802 5.03760 7.37310 0.011366 -0.010459 -0.000679
9.30912 10.57633 4.69162 -0.000703 0.002813 -0.011371
3.78539 11.09644 6.74204 0.009800 0.012903 -0.006988
12.17518 4.86882 12.17259 0.012507 0.001767 0.004838
12.53684 8.98312 10.13040 0.012174 -0.007156 0.015722
3.09409 6.24246 2.44736 -0.010564 0.009560 0.008239
3.32480 10.49226 0.61069 -0.005584 -0.002846 0.003814
12.25546 11.48046 12.71537 -0.018671 -0.015373 0.021757
7.76236 1.04577 10.23323 -0.006850 0.000248 0.005245
4.80234 3.82845 8.02159 0.005928 -0.001111 0.002257
9.75431 5.74173 13.34300 -0.000509 -0.003212 0.000928
6.48686 8.42107 11.45689 0.004337 -0.000401 -0.008559
10.93441 2.76580 2.61959 -0.025644 0.011424 -0.009995
11.94565 11.28665 5.07782 -0.009482 0.004823 0.004361
1.50293 1.27213 4.60785 0.001109 -0.002089 0.003822
10.35122 13.31370 10.36027 -0.000179 -0.001425 -0.004094
2.25639 3.72009 11.07101 0.013161 -0.009720 0.007037
1.23279 1.01278 10.88876 0.000682 -0.008051 -0.010067
4.70834 4.43109 5.14650 -0.008447 -0.006061 -0.000954
8.17913 7.44622 4.90224 -0.004890 0.004688 0.003319
2.02969 8.09735 9.19877 0.002750 -0.005337 -0.002449
5.93912 10.59566 9.43164 0.001887 0.001288 -0.007189
6.20354 1.44314 3.15427 0.011950 -0.009070 -0.000060
10.52863 5.67165 9.04549 0.006725 0.013255 0.011814
13.05570 4.90175 5.24747 -0.013423 -0.000501 0.023445
8.77864 10.88509 6.95975 0.005276 -0.010088 -0.009972
10.24376 9.68249 2.74075 -0.000627 -0.004321 0.019490
1.35438 9.91212 11.98197 0.004258 0.003358 -0.000494
1.03914 5.26857 0.46612 0.006169 -0.000591 0.011767
5.22650 10.36487 2.43181 -0.004936 -0.000909 -0.011083
5.38664 11.62309 4.56569 0.002880 -0.011219 -0.010629
2.22067 9.20780 6.21046 -0.001726 0.000269 0.007669
2.07122 7.93703 4.07990 0.001751 0.015312 0.003206
6.49778 11.56964 6.73519 0.010723 0.000556 -0.004083
7.51986 0.08777 7.74686 0.005367 -0.000313 0.010862
3.60914 1.72264 8.53851 -0.006285 0.002367 0.010473
2.58158 13.15057 7.53266 -0.003541 -0.002122 -0.001934
5.37395 6.19568 9.73998 0.004859 -0.001222 -0.006960
8.93331 3.29804 11.91423 0.000275 -0.000563 0.006794
10.28542 7.69684 0.77612 -0.002836 -0.008069 0.002506
12.02819 9.43370 0.84799 -0.002985 -0.004220 0.015667
10.14954 11.48213 11.10152 0.008282 0.008346 -0.005779
8.41127 9.73735 10.99665 0.004293 0.002766 -0.020273
1.24586 11.85064 0.11596 0.010085 0.003070 0.018092
1.81107 12.53534 2.43299 0.001505 0.001791 0.021252
11.07455 13.06537 3.26038 -0.001303 0.001951 0.016921
10.51752 12.28021 0.98772 0.007007 0.007287 0.019159
1.47492 1.83404 7.64611 -0.000688 -0.006097 -0.004555
10.92692 12.22487 7.74515 -0.005991 -0.001036 0.001731
9.80708 1.11598 12.00504 -0.004833 -0.011213 -0.019773
9.16336 1.88961 0.70926 0.001007 -0.005684 -0.019464
13.28523 2.67741 1.64101 0.003178 -0.006563 -0.011186
0.48681 1.85785 12.95202 0.003454 -0.002008 -0.012799
8.96797 4.06834 1.20225 -0.014272 0.008386 -0.025635
7.05539 5.24624 2.24729 -0.012665 0.013467 -0.005260
8.50023 4.13847 6.14074 0.008923 -0.003090 0.019677
10.39752 2.90326 5.08758 0.008221 -0.004186 -0.006298
7.26538 9.10260 7.25611 -0.007139 -0.006310 -0.003879
3.14828 6.15446 7.20321 -0.003766 -0.002353 -0.002317
1.12489 10.14400 9.33547 -0.005790 -0.010988 -0.004295
13.43173 12.13615 9.98554 -0.003770 -0.005825 -0.005701
3.59014 0.32428 11.59504 0.003560 -0.000988 -0.002224
4.75974 11.67887 11.08654 -0.001201 -0.004786 -0.005445
13.23026 3.36733 11.26148 -0.005494 0.007561 0.017118
11.51022 3.42859 9.46737 -0.000041 0.002695 -0.000244
1.17932 5.00494 6.96504 -0.002759 0.003331 -0.011477
2.91265 4.40357 8.62346 0.004248 0.001778 -0.013668
11.82465 7.28504 3.74964 0.000133 -0.006159 -0.007159
9.73957 8.42835 8.24540 -0.007641 -0.002796 0.014346
7.80344 10.64561 2.46536 -0.003685 -0.008035 0.003590
6.37828 12.53967 1.74418 -0.002621 -0.007905 -0.015491
7.85169 1.43182 5.02409 -0.002579 0.008289 -0.003305
9.28778 13.00021 5.75218 -0.000772 0.008026 0.017974
4.00640 2.70438 3.04175 0.006402 0.002153 0.018705
2.83322 3.45080 0.96606 0.009488 0.001518 0.011658
5.88161 1.54192 12.12300 0.001786 -0.002000 -0.005118
7.07268 0.86266 0.62717 -0.006990 0.001011 0.000336
11.28400 6.63080 10.39707 0.011272 -0.004253 0.002309
3.75937 2.87514 12.27165 -0.004413 -0.002248 -0.002294
-----------------------------------------------------------------------------------
total drift: -0.026498 -0.050270 0.055581
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6105489673 eV
energy without entropy= -1428.6610872669 energy(sigma->0) = -1428.62739507
d Force = 0.9363359E-03[ 0.553E-03, 0.132E-02] d Energy = 0.9516973E-03-0.154E-04
d Force = 0.3392048E+00[ 0.338E+00, 0.341E+00] d Ewald = 0.3392043E+00 0.488E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000952 1 .order -0.000936 -0.001319 -0.000553
(g-gl).g = 0.374E-02 g.g = 0.384E-02 gl.gl = 0.686E-02
g(Force) = 0.384E-02 g(Stress)= 0.000E+00 ortho = 0.223E-03
gamma = 0.54567
trial = 0.33306
opt step = 0.57365 (harmonic = 0.57365) maximal distance =0.00246614
next E = -1428.610733 (d E = -0.00114)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1108864E-03 (-0.6774521E-02)
number of electron 692.0000036 magnetization
augmentation part 29.4968606 magnetization
free energy = -0.142861066160E+04 energy without entropy= -0.142866107631E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1235539E-03 (-0.1590765E-03)
number of electron 692.0000036 magnetization
augmentation part 29.4966440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
0.9154
free energy = -0.142861078515E+04 energy without entropy= -0.142866126305E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.8880415E-05 (-0.4657896E-05)
number of electron 692.0000036 magnetization
augmentation part 29.4966440 magnetization
free energy = -0.142861077627E+04 energy without entropy= -0.142866120663E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1565 2 -55.2418 3 -55.2614 4 -57.1769 5 -55.1043
6 -55.3086 7 -55.3237 8 -55.2072 9 -57.2454 10 -57.2688
11 -55.3602 12 -54.4406 13 -54.3218 14 -55.8692 15 -54.3717
16 -54.4905 17 -55.6873 18 -54.2639 19 -54.3667 20 -55.4131
21 -54.4190 22 -54.2574 23 -57.4334 24 -55.5449 25 -55.5417
26 -57.4760 27 -55.4440 28 -55.5508 29 -55.5160 30 -55.3637
31 -57.4108 32 -57.4610 33 -55.3402 34 -54.1411 35 -54.0935
36 -55.4561 37 -53.9046 38 -54.1620 39 -55.5950 40 -54.1621
41 -54.3348 42 -55.2906 43 -54.2885 44 -54.1471 45 -57.3273
46 -55.3527 47 -55.4338 48 -57.3208 49 -55.2985 50 -55.5031
51 -55.2759 52 -55.2175 53 -56.9625 54 -57.5123 55 -55.4014
56 -54.2294 57 -54.3129 58 -55.7182 59 -54.1969 60 -54.2971
61 -55.9974 62 -54.3961 63 -54.5746 64 -55.4222 65 -54.6788
66 -54.5272 67 -57.2347 68 -55.4066 69 -55.4076 70 -57.2948
71 -55.2468 72 -55.3513 73 -55.3966 74 -55.3265 75 -57.3344
76 -57.1840 77 -55.3190 78 -54.1777 79 -54.2318 80 -55.7578
81 -54.1467 82 -54.2008 83 -56.4587 84 -55.0398 85 -55.0400
86 -56.0536 87 -55.1922 88 -54.6300 89 -57.8743 90 -55.6088
91 -55.6169 92 -57.7321 93 -55.4227 94 -55.4518 95 -55.4341
96 -55.4098 97 -57.3635 98 -57.3105 99 -55.4675 100 -54.5610
101 -54.4492 102 -55.8848 103 -54.3338 104 -54.5359 105 -55.4943
106 -53.8186 107 -53.8789 108 -53.6859 109 -54.0088 110 -54.0789
111 -70.2812 112 -70.6243 113 -70.9117 114 -70.8764 115 -70.7007
116 -70.5690 117 -70.6020 118 -70.6998 119 -71.1944 120 -70.8068
121 -77.2535 122 -75.8475 123 -75.8178 124 -75.9432 125 -76.0038
126 -76.8814 127 -76.1057 128 -76.1950 129 -76.1508 130 -76.1648
131 -77.3035 132 -76.0996 133 -75.9522 134 -75.5371 135 -75.7646
136 -77.1940 137 -75.8660 138 -76.0276 139 -76.0182 140 -75.8876
141 -77.1606 142 -76.6914 143 -76.4552 144 -76.0782 145 -76.0040
146 -37.9566 147 -38.1102 148 -37.6196 149 -37.6299 150 -37.7499
151 -37.7569 152 -37.4859 153 -37.5154 154 -37.7553 155 -37.6554
156 -38.4135 157 -38.2206 158 -37.2981 159 -37.4295 160 -36.9753
161 -37.2971 162 -37.3466 163 -37.4331 164 -37.5840 165 -37.4500
166 -38.2837 167 -38.1154 168 -37.2637 169 -37.7289 170 -37.4197
171 -37.4430 172 -37.6326 173 -37.7351 174 -38.0438 175 -37.8789
176 -38.1788 177 -38.2681 178 -37.2751 179 -37.6836 180 -37.3822
181 -37.2091 182 -37.8835 183 -38.1146 184 -38.1889 185 -37.7568
186 -38.3374 187 -38.3740 188 -37.7167 189 -37.7634 190 -37.6174
191 -37.8291 192 -36.9147 193 -37.0683 194 -37.3552 195 -37.5993
196 -39.8598 197 -36.8447
E-fermi : -0.4172 XC(G=0): -7.3490 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9823 2.00000
2 -22.6629 2.00000
3 -22.6361 2.00000
4 -22.6226 2.00000
5 -22.5921 2.00000
6 -22.5786 2.00000
7 -22.5779 2.00000
8 -22.5377 2.00000
9 -22.4627 2.00000
10 -22.4426 2.00000
11 -22.4016 2.00000
12 -22.3922 2.00000
13 -22.3504 2.00000
14 -22.2864 2.00000
15 -22.2262 2.00000
16 -22.1058 2.00000
17 -22.0921 2.00000
18 -21.9878 2.00000
19 -21.9392 2.00000
20 -21.8916 2.00000
21 -21.8834 2.00000
22 -21.8729 2.00000
23 -21.7948 2.00000
24 -21.7402 2.00000
25 -21.4991 2.00000
26 -20.2734 2.00000
27 -19.9437 2.00000
28 -19.8845 2.00000
29 -19.8733 2.00000
30 -19.7506 2.00000
31 -19.7224 2.00000
32 -19.7088 2.00000
33 -19.6881 2.00000
34 -19.6437 2.00000
35 -19.3829 2.00000
36 -18.1644 2.00000
37 -18.1014 2.00000
38 -17.9543 2.00000
39 -17.9288 2.00000
40 -17.7454 2.00000
41 -17.2819 2.00000
42 -17.1278 2.00000
43 -17.1116 2.00000
44 -16.9771 2.00000
45 -16.9011 2.00000
46 -16.8389 2.00000
47 -16.7628 2.00000
48 -16.6873 2.00000
49 -16.5923 2.00000
50 -16.4193 2.00000
51 -16.0222 2.00000
52 -15.9530 2.00000
53 -15.8581 2.00000
54 -15.7500 2.00000
55 -15.6203 2.00000
56 -15.3519 2.00000
57 -15.2740 2.00000
58 -15.2513 2.00000
59 -15.0660 2.00000
60 -14.9984 2.00000
61 -14.9749 2.00000
62 -14.7803 2.00000
63 -14.7527 2.00000
64 -14.7200 2.00000
65 -14.4192 2.00000
66 -14.3409 2.00000
67 -14.2875 2.00000
68 -14.2121 2.00000
69 -14.1960 2.00000
70 -14.1735 2.00000
71 -14.0832 2.00000
72 -14.0219 2.00000
73 -13.9829 2.00000
74 -13.9666 2.00000
75 -13.9292 2.00000
76 -13.8711 2.00000
77 -13.7183 2.00000
78 -13.6633 2.00000
79 -13.4986 2.00000
80 -13.3951 2.00000
81 -13.0392 2.00000
82 -12.9199 2.00000
83 -12.8877 2.00000
84 -12.7840 2.00000
85 -12.6610 2.00000
86 -12.5617 2.00000
87 -12.5455 2.00000
88 -12.5086 2.00000
89 -12.4464 2.00000
90 -12.2879 2.00000
91 -12.1701 2.00000
92 -11.9985 2.00000
93 -11.9621 2.00000
94 -11.7396 2.00000
95 -11.6951 2.00000
96 -11.6165 2.00000
97 -11.4627 2.00000
98 -11.4487 2.00000
99 -11.3288 2.00000
100 -11.2036 2.00000
101 -11.1579 2.00000
102 -11.0740 2.00000
103 -11.0424 2.00000
104 -10.9899 2.00000
105 -10.9693 2.00000
106 -10.8916 2.00000
107 -10.8314 2.00000
108 -10.6878 2.00000
109 -10.6505 2.00000
110 -10.5752 2.00000
111 -10.5493 2.00000
112 -10.5270 2.00000
113 -10.4233 2.00000
114 -10.3761 2.00000
115 -10.3333 2.00000
116 -10.2739 2.00000
117 -10.2649 2.00000
118 -10.2034 2.00000
119 -10.1886 2.00000
120 -10.1009 2.00000
121 -10.0627 2.00000
122 -10.0048 2.00000
123 -9.9246 2.00000
124 -9.8050 2.00000
125 -9.7119 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.59887 106.00500 -2937.47884 -197.45720 2261.22790 1129.29907
Hartree 6013.00004 9676.44732 6536.76499 -322.05679 1155.50222 215.95215
E(xc) -2772.14410 -2773.99367 -2771.59553 1.00733 5.80074 4.88910
Local -10842.31741-18505.33728-12286.34755 546.60904 -3345.77748 -1265.88549
n-local -1259.57256 -1258.25482 -1257.21262 -8.19076 0.17466 -5.16511
augment 137.11348 139.37703 140.86887 -0.37426 2.28995 0.25593
Kinetic 11609.59529 11702.04532 11656.43379 -17.33187 -82.19209 -74.95141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.1097566 -17.8967257 -22.7525068 2.2054858 -2.9741018 4.3942378
in kB -13.7674485 -11.6719607 -14.8388242 1.4383828 -1.9396620 2.8658522
external PRESSURE = -13.4260778 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.482E+02 0.328E+02 -.626E+01 -.528E+02 -.364E+02 0.648E+01 0.468E+01 0.362E+01 -.222E+00 -.192E-03 -.140E-03 0.649E-04
0.656E+02 0.180E+02 0.126E+02 -.697E+02 -.201E+02 -.164E+02 0.419E+01 0.216E+01 0.374E+01 -.725E-03 0.238E-04 0.251E-04
0.653E+02 0.122E+02 -.868E+01 -.709E+02 -.125E+02 0.102E+02 0.556E+01 0.240E+00 -.156E+01 -.671E-03 -.744E-04 0.744E-03
-.622E+02 -.320E+02 -.495E+02 0.663E+02 0.337E+02 0.533E+02 -.403E+01 -.166E+01 -.384E+01 0.262E-03 0.441E-03 0.766E-03
-.710E+02 -.830E+01 -.313E+02 0.768E+02 0.808E+01 0.300E+02 -.576E+01 0.221E+00 0.132E+01 0.794E-03 0.260E-03 0.467E-03
0.114E+02 -.751E+01 0.426E+02 -.106E+02 0.782E+01 -.485E+02 -.759E+00 -.300E+00 0.589E+01 0.526E-03 -.912E-03 -.232E-03
0.483E+02 -.339E+02 0.473E+02 -.521E+02 0.368E+02 -.507E+02 0.385E+01 -.282E+01 0.333E+01 -.662E-03 -.615E-03 -.284E-03
-.171E+01 0.148E+02 -.595E+02 0.125E+01 -.146E+02 0.653E+02 0.469E+00 -.221E+00 -.570E+01 -.483E-03 -.192E-03 0.223E-03
-.375E+02 0.287E+02 -.382E+02 0.415E+02 -.314E+02 0.414E+02 -.398E+01 0.267E+01 -.321E+01 -.325E-04 0.141E-03 0.618E-03
-.403E+02 -.252E+02 -.986E+01 0.451E+02 0.288E+02 0.995E+01 -.472E+01 -.360E+01 -.947E-01 -.419E-04 0.216E-03 0.141E-03
0.555E+02 0.319E+02 0.183E+02 -.604E+02 -.353E+02 -.185E+02 0.485E+01 0.338E+01 0.986E-01 0.496E-04 -.143E-03 -.319E-03
0.415E+02 0.310E+02 0.386E+02 -.447E+02 -.354E+02 -.411E+02 0.323E+01 0.444E+01 0.244E+01 0.544E-03 0.133E-03 -.198E-03
0.479E+02 0.297E+02 0.112E+02 -.538E+02 -.297E+02 -.120E+02 0.588E+01 0.305E-01 0.840E+00 0.260E-03 0.245E-03 0.189E-03
-.456E+02 -.331E+02 -.478E+02 0.484E+02 0.373E+02 0.506E+02 -.281E+01 -.426E+01 -.280E+01 0.148E-03 0.488E-03 0.726E-03
-.679E+02 -.676E+01 -.524E+02 0.736E+02 0.609E+01 0.539E+02 -.575E+01 0.663E+00 -.156E+01 0.108E-03 0.425E-03 0.522E-03
0.672E+01 -.259E+02 -.576E+02 -.844E+01 0.275E+02 0.628E+02 0.172E+01 -.165E+01 -.519E+01 0.616E-03 -.179E-03 0.251E-03
0.734E+02 0.116E+02 -.143E+00 -.791E+02 -.124E+02 0.127E+01 0.572E+01 0.807E+00 -.113E+01 0.548E-03 -.946E-05 0.144E-03
-.338E+02 -.269E+02 0.654E+02 0.354E+02 0.293E+02 -.705E+02 -.154E+01 -.247E+01 0.515E+01 -.155E-03 -.106E-04 -.101E-03
-.414E+02 -.185E+02 0.139E+02 0.472E+02 0.196E+02 -.149E+02 -.577E+01 -.111E+01 0.978E+00 0.404E-03 -.103E-03 0.254E-03
-.408E+02 0.218E+02 0.638E+02 0.432E+02 -.231E+02 -.690E+02 -.233E+01 0.136E+01 0.525E+01 0.184E-03 0.365E-03 0.894E-04
0.240E+02 -.181E+02 -.574E+02 -.264E+02 0.195E+02 0.626E+02 0.240E+01 -.140E+01 -.522E+01 0.143E-03 0.153E-03 -.434E-03
0.227E+02 0.498E+02 0.551E+02 -.227E+02 -.549E+02 -.582E+02 0.450E-01 0.503E+01 0.301E+01 0.177E-03 0.423E-03 -.130E-03
0.380E+02 0.216E+02 0.616E+02 -.415E+02 -.222E+02 -.662E+02 0.352E+01 0.627E+00 0.464E+01 -.537E-03 0.120E-02 0.484E-03
0.108E+00 -.463E+02 -.373E+02 -.217E+00 0.513E+02 0.402E+02 0.110E+00 -.507E+01 -.296E+01 -.774E-03 -.254E-03 -.368E-03
-.277E+02 -.341E+02 -.468E+02 0.311E+02 0.346E+02 0.517E+02 -.334E+01 -.495E+00 -.479E+01 0.195E-03 -.101E-03 -.143E-03
0.381E+02 -.161E+02 -.448E+02 -.402E+02 0.175E+02 0.502E+02 0.210E+01 -.137E+01 -.534E+01 0.736E-03 -.646E-03 -.500E-03
0.441E+02 -.293E+02 -.178E+02 -.489E+02 0.324E+02 0.183E+02 0.483E+01 -.309E+01 -.426E+00 0.631E-03 -.900E-03 -.504E-03
-.145E+02 0.258E+02 0.251E+02 0.168E+02 -.273E+02 -.302E+02 -.222E+01 0.150E+01 0.508E+01 -.970E-03 0.490E-03 0.859E-03
-.398E+02 0.358E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.494E+01 0.292E+01 0.478E+00 -.153E-02 0.102E-02 0.206E-03
0.562E+02 0.263E+01 0.321E+02 -.618E+02 -.447E+01 -.365E+02 0.557E+01 0.184E+01 0.434E+01 0.591E-03 0.524E-03 0.513E-03
0.972E+01 -.183E+02 0.178E+02 -.126E+02 0.201E+02 -.226E+02 0.290E+01 -.183E+01 0.485E+01 0.978E-03 -.549E-03 0.103E-02
-----------------------------------------------------------------------------------------------
0.892E+01 0.478E+01 0.602E+02 0.197E-11 0.739E-12 0.792E-12 -.896E+01 -.480E+01 -.601E+02 0.102E-01 -.279E-01 -.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60268 5.98996 11.92887 0.009483 0.000649 0.003929
0.29776 6.68827 12.53004 0.012075 0.006201 0.010340
0.38762 7.96265 11.95152 0.002673 -0.002418 0.005868
12.78017 8.07820 10.91726 -0.003847 0.010280 -0.012363
1.31116 8.90503 12.39111 0.002172 0.014856 -0.004189
2.12039 8.49093 13.44327 -0.009610 -0.007904 0.002371
2.04376 7.20747 0.46527 -0.006327 0.006654 -0.000411
1.13718 6.25561 0.01391 -0.019683 -0.019457 -0.001909
2.89068 7.17584 1.68578 0.006173 -0.013198 0.011563
3.01239 9.32082 0.75173 -0.003620 -0.014002 0.004619
3.65256 9.06960 3.12447 0.013514 0.023936 0.006808
4.58871 10.09274 3.26980 -0.000740 0.003873 -0.004781
4.67714 10.80281 4.46975 0.014323 0.010003 -0.026050
3.82474 10.46968 5.51976 -0.014638 -0.003571 0.012385
2.89737 9.42833 5.38437 -0.015175 -0.002479 0.005746
2.81118 8.72961 4.19340 -0.014513 -0.009300 -0.006475
4.46604 12.27085 7.04775 0.012859 -0.002533 0.007393
5.85455 12.37450 7.08317 -0.016470 -0.001969 -0.005248
6.43621 0.03164 7.66110 -0.001024 -0.002635 -0.002855
5.62670 1.03843 8.18998 0.006159 0.005162 0.009791
4.23400 0.94113 8.11298 0.008585 0.004837 -0.000491
3.65936 13.29140 7.53969 0.007638 -0.001332 -0.008430
7.18095 2.06075 9.89199 -0.014573 0.015677 0.000121
7.29895 3.43047 10.46583 -0.003454 0.007273 0.003366
6.34039 4.24551 9.85556 -0.000921 -0.005562 -0.007143
5.65620 3.45035 8.81258 -0.003859 -0.008484 -0.008384
6.13544 5.57569 10.21058 0.000661 0.013241 -0.000029
7.00754 6.05819 11.17882 0.000273 -0.006659 -0.008357
7.98609 5.25102 11.76479 -0.000045 0.001453 0.000716
8.15607 3.90695 11.45250 0.001389 -0.019079 -0.004438
8.83773 6.10315 12.62248 0.003689 0.012295 0.006367
7.19920 7.45095 11.66618 0.019495 -0.005708 0.002643
9.26101 8.56222 12.61643 0.017367 0.005748 0.002897
10.26321 8.50514 0.05384 -0.009717 -0.003932 0.001525
11.25266 9.47850 0.08548 0.007535 0.023141 -0.007068
11.22558 10.53452 12.71573 0.005268 -0.003786 0.002896
10.19291 10.63522 11.78299 0.020980 0.005325 0.015912
9.21313 9.64908 11.72838 -0.002753 -0.007678 0.001773
12.58067 11.97338 0.43601 0.007611 0.007063 0.015236
0.44844 12.10625 0.81462 0.009647 0.000102 0.033870
0.76704 12.50111 2.12148 -0.008296 -0.001099 0.006126
13.20791 12.79899 3.01807 -0.003815 -0.000443 0.003532
11.87505 12.77328 2.58216 -0.013384 0.002363 0.012441
11.55697 12.34815 1.30764 -0.020865 -0.002413 0.013162
12.55289 12.32125 5.31911 0.001950 0.012226 0.010666
12.60796 13.03486 6.60366 0.012373 0.014428 0.000759
0.19152 0.48399 6.53804 -0.014643 -0.000794 0.013477
0.67253 0.53744 5.10995 -0.010609 -0.013921 0.007717
0.61115 1.17106 7.67641 0.012859 0.014862 0.008870
13.31746 0.96581 8.83097 -0.008335 -0.005833 -0.009100
12.15380 0.20109 8.80828 0.016141 0.016251 -0.006506
11.78945 12.89313 7.71436 -0.035273 -0.022131 -0.000163
11.45926 0.30768 10.10728 0.002303 0.002179 -0.001223
0.04781 1.49398 10.24834 0.001501 0.005019 -0.002420
11.92573 1.47446 12.27354 -0.008772 0.002316 -0.001341
10.57676 1.48688 12.67836 -0.006888 0.005587 0.002236
10.21132 1.92973 0.41250 0.005728 -0.009358 -0.033657
11.18110 2.39423 1.30235 -0.006795 -0.001042 0.007968
12.52528 2.36052 0.92390 0.012771 -0.005450 -0.024156
12.89859 1.89342 13.20285 -0.009466 -0.001555 -0.014917
9.78932 3.38319 3.07588 -0.022376 0.018566 -0.021166
8.83773 4.03127 2.27971 0.025259 -0.017221 -0.001508
7.77174 4.71362 2.87301 -0.002227 -0.000003 0.002899
7.64249 4.75617 4.25987 0.014625 -0.003359 -0.001057
8.58965 4.09275 5.05341 -0.004491 0.002931 -0.008416
9.65030 3.40684 4.47268 0.001576 0.001344 -0.027260
5.40798 5.37883 5.43580 0.034941 0.020829 0.001242
5.13502 6.51827 6.38762 0.001498 0.008084 0.001222
6.24445 7.37247 6.37750 -0.009648 -0.008121 -0.000260
7.18536 6.88624 5.34452 0.010467 -0.015868 -0.011279
6.39137 8.45111 7.24736 0.011479 0.014872 0.002282
5.32369 8.65902 8.10958 -0.015694 -0.007800 -0.002709
4.16888 7.87456 8.06950 0.003036 0.007349 -0.000825
4.04361 6.77185 7.22019 -0.017060 -0.006620 0.002323
3.16764 8.49827 8.98353 -0.002054 0.001781 0.000496
5.12648 9.75710 9.08814 -0.006050 0.002268 -0.008506
3.06424 10.78799 10.06408 -0.005061 -0.002050 -0.007255
1.70006 10.94339 9.79422 -0.002079 0.004135 -0.002302
1.03017 12.11235 10.14708 -0.002175 -0.004686 -0.009361
1.73265 13.19280 10.68778 0.001562 -0.005989 -0.006394
3.06162 12.99381 11.07717 0.006438 -0.007367 -0.008228
3.72043 11.79680 10.79176 -0.004419 -0.001509 -0.006238
1.49341 3.64733 10.10132 -0.016400 0.005488 -0.031304
0.09247 3.06962 10.25210 0.010832 -0.004995 -0.028980
12.56671 3.59622 9.26258 0.002014 -0.005561 0.005946
12.96482 4.30800 8.18220 0.017073 -0.003884 -0.000342
0.90428 4.53013 7.90707 0.015231 0.007776 -0.020442
1.86015 4.18884 8.80131 -0.025393 -0.015156 0.010016
11.08038 5.87509 7.96539 -0.014556 -0.007127 0.022153
10.87190 6.99740 7.04551 -0.006479 0.012447 0.009521
11.51649 6.70922 5.83388 -0.002998 0.018493 -0.014881
12.30515 5.46531 6.02406 -0.003192 -0.000454 0.012622
11.39066 7.53453 4.71811 0.003135 -0.011271 0.011847
10.63228 8.68167 4.93046 0.000246 -0.000066 -0.015010
10.10982 9.01647 6.18169 0.002448 -0.013558 0.004020
10.18873 8.18069 7.28385 -0.006189 0.025988 -0.006589
9.33330 10.26507 6.05589 0.005099 0.001820 -0.023265
10.10050 9.66412 3.94828 -0.012454 0.010040 0.046316
8.61483 11.69390 4.16870 -0.012719 0.013334 -0.001432
7.82355 11.58253 3.02091 -0.000193 -0.002166 -0.003755
7.03136 12.65403 2.60748 -0.007175 0.018296 0.000113
7.03103 0.37196 3.35266 0.015273 -0.030774 0.005416
7.86594 0.49653 4.46895 0.001900 -0.013911 -0.010926
8.65790 12.90580 4.87050 -0.000536 0.004888 -0.000908
5.58430 1.72727 1.94969 -0.006810 0.014666 0.020290
4.39572 2.45616 2.05400 -0.006437 0.004722 -0.006625
3.75292 2.86863 0.88953 0.014799 -0.012095 -0.007553
4.27797 2.54957 13.17142 0.017321 -0.014669 0.018319
5.46306 1.81716 13.09133 -0.012577 0.001261 -0.005628
6.13558 1.41214 0.70596 0.004541 -0.004847 -0.020322
12.06621 6.88259 11.01082 0.007233 0.008101 0.000357
3.38624 8.49533 1.84887 0.011132 0.022455 0.017405
6.18780 2.14889 8.88004 -0.007467 0.004669 0.002756
8.40110 7.44155 12.42089 0.002027 0.002532 -0.006467
13.38366 13.01814 4.42080 0.007017 0.007442 -0.002758
12.28220 1.05613 10.95161 0.001918 -0.002084 0.012262
6.71840 5.63357 4.92250 -0.001667 0.005173 0.009991
3.76910 9.66542 9.52297 -0.006565 -0.006129 -0.007668
12.04785 5.03791 7.37334 0.027409 -0.023659 -0.002771
9.30893 10.57649 4.69174 0.006400 -0.007799 -0.018097
3.78539 11.09666 6.74175 0.007937 0.010519 -0.008004
12.17540 4.86867 12.17266 0.011058 -0.002902 0.005963
12.53740 8.98327 10.13077 0.012613 -0.019879 0.024611
3.09371 6.24241 2.44745 -0.012376 0.019698 0.003220
3.32486 10.49245 0.61091 -0.004598 0.002444 0.003798
12.25556 11.48077 12.71602 -0.023353 -0.020336 0.014563
7.76217 1.04561 10.23343 -0.002757 -0.006665 0.008752
4.80241 3.82886 8.02164 0.014161 -0.006932 0.008823
9.75415 5.74142 13.34299 -0.004331 -0.001015 -0.002100
6.48697 8.42122 11.45660 -0.000183 0.004282 -0.011011
10.93434 2.76564 2.61918 -0.024537 0.010512 -0.011995
11.94538 11.28686 5.07805 -0.014063 -0.000918 0.003914
1.50302 1.27209 4.60829 0.006708 0.002686 0.001712
10.35131 13.31368 10.36008 -0.004124 -0.003457 -0.004375
2.25672 3.71993 11.07066 0.012092 -0.012478 0.007849
1.23295 1.01274 10.88831 0.001092 -0.006311 -0.008547
4.70824 4.43128 5.14669 -0.022148 -0.023187 -0.005779
8.17904 7.44655 4.90248 -0.013476 0.000998 0.007116
2.02973 8.09704 9.19870 0.006194 -0.003287 -0.002672
5.93917 10.59551 9.43125 0.005888 0.006310 -0.005898
6.20393 1.44325 3.15431 0.003019 -0.001525 -0.008072
10.52860 5.67213 9.04606 0.019628 0.016617 -0.011272
13.05603 4.90114 5.24771 -0.017584 0.002616 0.026996
8.77833 10.88547 6.95974 0.007557 -0.013557 -0.011003
10.24409 9.68208 2.74075 -0.001392 -0.001171 0.006931
1.35480 9.91236 11.98218 0.002426 -0.004079 0.000927
1.03899 5.26835 0.46623 0.008370 0.003754 0.011565
5.22663 10.36514 2.43162 -0.009209 -0.002422 -0.005724
5.38700 11.62301 4.56540 -0.001175 -0.013657 -0.008288
2.22069 9.20758 6.21019 -0.001928 0.001930 0.010021
2.07083 7.93697 4.07991 0.008943 0.023143 0.004540
6.49805 11.56981 6.73516 0.010281 0.000836 -0.004452
7.51995 0.08772 7.74714 0.006814 0.000015 0.011218
3.60909 1.72240 8.53860 -0.006964 0.005617 0.012623
2.58169 13.15061 7.53264 -0.005281 -0.001602 -0.002024
5.37414 6.19596 9.73993 0.004733 -0.003009 -0.007884
8.93322 3.29773 11.91425 -0.001437 0.002084 0.006219
10.28519 7.69671 0.77602 -0.001924 -0.012499 0.007156
12.02803 9.43371 0.84818 0.001685 -0.004434 0.021622
10.14999 11.48218 11.10159 0.005950 0.012904 -0.009906
8.41169 9.73727 10.99646 -0.000861 0.002558 -0.024897
1.24601 11.85094 0.11699 0.013433 -0.000333 0.010972
1.81148 12.53534 2.43333 -0.006003 0.001665 0.021196
11.07403 13.06543 3.26073 0.006395 -0.001176 0.010677
10.51749 12.28049 0.98830 0.010853 0.005421 0.017693
1.47506 1.83398 7.64600 -0.003314 -0.008168 -0.004723
10.92673 12.22479 7.74512 -0.000820 0.003200 0.002146
9.80673 1.11575 12.00493 -0.003154 -0.010728 -0.020454
9.16334 1.88937 0.70855 -0.002136 -0.004344 -0.015092
13.28526 2.67703 1.64021 0.006420 -0.003728 -0.004724
0.48705 1.85786 12.95188 0.000316 -0.002269 -0.013475
8.96753 4.06858 1.20213 -0.013677 0.008535 -0.034618
7.05502 5.24659 2.24745 -0.014891 0.015397 -0.008179
8.50053 4.13830 6.14038 0.007184 -0.001564 0.031637
10.39771 2.90321 5.08699 0.013711 -0.008248 0.000722
7.26537 9.10259 7.25602 -0.007430 -0.006321 -0.003693
3.14805 6.15433 7.20316 0.001205 0.000986 -0.002208
1.12479 10.14379 9.33542 -0.006130 -0.010351 -0.004128
13.43171 12.13603 9.98536 -0.003758 -0.004598 -0.005087
3.59009 0.32398 11.59482 0.006429 0.003242 0.000299
4.75969 11.67866 11.08637 0.000113 -0.004703 -0.005183
13.23025 3.36746 11.26099 -0.005095 0.007840 0.020116
11.50989 3.42871 9.46733 0.007806 0.003147 -0.001132
1.17947 5.00495 6.96467 -0.006913 -0.002027 0.000608
2.91253 4.40349 8.62339 0.016858 0.004225 -0.016736
11.82471 7.28458 3.74981 0.000996 -0.005656 -0.011378
9.73933 8.42868 8.24535 -0.006916 -0.004990 0.015479
7.80347 10.64528 2.46559 -0.004069 -0.006833 0.003824
6.37837 12.53946 1.74396 -0.001641 -0.007751 -0.014062
7.85143 1.43211 5.02374 0.000429 0.010993 0.002069
9.28737 13.00041 5.75212 0.007270 0.006559 0.028063
4.00647 2.70453 3.04180 0.004717 0.002904 0.025617
2.83329 3.45103 0.96633 0.007499 0.002270 0.012075
5.88183 1.54182 12.12305 0.000502 -0.001766 -0.001038
7.07305 0.86236 0.62712 -0.014419 0.005248 0.003540
11.28467 6.63068 10.39732 0.001581 -0.007036 -0.005223
3.75901 2.87514 12.27186 -0.004668 -0.001473 -0.006151
-----------------------------------------------------------------------------------
total drift: -0.031438 -0.043925 0.047406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6107762696 eV
energy without entropy= -1428.6612066327 energy(sigma->0) = -1428.62758639
d Force = 0.2206572E-03[ 0.416E-04, 0.400E-03] d Energy = 0.2273023E-03-0.665E-05
d Force = 0.2430562E+00[ 0.242E+00, 0.244E+00] d Ewald = 0.2430560E+00 0.191E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.6514184E-03 (-0.1538937E-01)
number of electron 692.0000036 magnetization
augmentation part 29.4966133 magnetization
free energy = -0.142861143657E+04 energy without entropy= -0.142866192527E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2535186E-03 (-0.3327197E-03)
number of electron 692.0000036 magnetization
augmentation part 29.4959263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
0.9933
free energy = -0.142861169009E+04 energy without entropy= -0.142866215836E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1458664E-04 (-0.1038138E-04)
number of electron 692.0000036 magnetization
augmentation part 29.4960474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4369
1.0164 1.8575
free energy = -0.142861167550E+04 energy without entropy= -0.142866213482E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1121880E-05 (-0.3977517E-05)
number of electron 692.0000036 magnetization
augmentation part 29.4960474 magnetization
free energy = -0.142861167438E+04 energy without entropy= -0.142866220296E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1558 2 -55.2401 3 -55.2597 4 -57.1757 5 -55.1035
6 -55.3077 7 -55.3227 8 -55.2061 9 -57.2453 10 -57.2673
11 -55.3597 12 -54.4401 13 -54.3211 14 -55.8698 15 -54.3714
16 -54.4901 17 -55.6876 18 -54.2636 19 -54.3664 20 -55.4126
21 -54.4189 22 -54.2572 23 -57.4329 24 -55.5445 25 -55.5411
26 -57.4761 27 -55.4435 28 -55.5505 29 -55.5158 30 -55.3636
31 -57.4106 32 -57.4612 33 -55.3396 34 -54.1409 35 -54.0926
36 -55.4554 37 -53.9047 38 -54.1622 39 -55.5943 40 -54.1617
41 -54.3347 42 -55.2902 43 -54.2878 44 -54.1457 45 -57.3259
46 -55.3523 47 -55.4333 48 -57.3202 49 -55.2981 50 -55.5027
51 -55.2754 52 -55.2173 53 -56.9617 54 -57.5131 55 -55.4012
56 -54.2287 57 -54.3122 58 -55.7186 59 -54.1968 60 -54.2968
61 -55.9984 62 -54.3968 63 -54.5757 64 -55.4238 65 -54.6803
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71 -55.2459 72 -55.3504 73 -55.3957 74 -55.3263 75 -57.3337
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81 -54.1468 82 -54.2008 83 -56.4583 84 -55.0417 85 -55.0403
86 -56.0530 87 -55.1931 88 -54.6303 89 -57.8742 90 -55.6095
91 -55.6178 92 -57.7326 93 -55.4235 94 -55.4527 95 -55.4347
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101 -54.4504 102 -55.8861 103 -54.3348 104 -54.5364 105 -55.4962
106 -53.8197 107 -53.8796 108 -53.6879 109 -54.0099 110 -54.0796
111 -70.2806 112 -70.6230 113 -70.9123 114 -70.8763 115 -70.7005
116 -70.5683 117 -70.6047 118 -70.6999 119 -71.1923 120 -70.8092
121 -77.2551 122 -75.8472 123 -75.8198 124 -75.9453 125 -76.0016
126 -76.8815 127 -76.1037 128 -76.1959 129 -76.1510 130 -76.1639
131 -77.3050 132 -76.0981 133 -75.9510 134 -75.5371 135 -75.7600
136 -77.1953 137 -75.8622 138 -76.0289 139 -76.0177 140 -75.8873
141 -77.1627 142 -76.6927 143 -76.4572 144 -76.0780 145 -76.0007
146 -37.9572 147 -38.1118 148 -37.6185 149 -37.6326 150 -37.7519
151 -37.7604 152 -37.4832 153 -37.5143 154 -37.7544 155 -37.6542
156 -38.4146 157 -38.2215 158 -37.2989 159 -37.4284 160 -36.9738
161 -37.2976 162 -37.3471 163 -37.4302 164 -37.5828 165 -37.4541
166 -38.2882 167 -38.1216 168 -37.2605 169 -37.7286 170 -37.4216
171 -37.4411 172 -37.6305 173 -37.7336 174 -38.0430 175 -37.8780
176 -38.1835 177 -38.2700 178 -37.2724 179 -37.6836 180 -37.3826
181 -37.2088 182 -37.8792 183 -38.1157 184 -38.1906 185 -37.7535
186 -38.3359 187 -38.3720 188 -37.7169 189 -37.7613 190 -37.6146
191 -37.8293 192 -36.9140 193 -37.0667 194 -37.3536 195 -37.6008
196 -39.8608 197 -36.8404
E-fermi : -0.4172 XC(G=0): -7.3490 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6634 2.00000
3 -22.6377 2.00000
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356 1.7911 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.451 -0.032 -0.317 -0.105 -0.004 -0.070
-4.355 2.231 0.285 0.053 0.242 0.067 0.003 0.046
-0.451 0.285 1.884 -0.200 0.248 0.204 -0.039 0.035
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.70640 106.16732 -2937.21949 -195.95289 2261.11340 1130.04832
Hartree 6013.37278 9676.36451 6536.85505 -321.09655 1155.72198 216.31418
E(xc) -2772.13239 -2773.97928 -2771.58357 1.00898 5.79920 4.89056
Local -10842.64118-18505.34680-12286.74451 544.19840 -3345.97819 -1266.94625
n-local -1259.53110 -1258.21741 -1257.22570 -8.19026 0.17555 -5.15931
augment 137.11742 139.37528 140.87858 -0.37332 2.28975 0.25501
Kinetic 11609.43032 11701.81086 11656.67068 -17.37020 -82.12866 -74.94503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2761666 -18.0111374 -22.5545709 2.2241707 -3.0069640 4.4574835
in kB -13.8759785 -11.7465782 -14.7097335 1.4505689 -1.9610942 2.9071001
external PRESSURE = -13.4440968 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.902E+01 0.478E+01 0.602E+02 -.154E-11 0.130E-11 -.132E-11 -.904E+01 -.482E+01 -.602E+02 -.159E-01 -.627E-02 0.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60302 5.98974 11.92918 0.012753 0.008603 0.002634
0.29798 6.68820 12.53047 0.005038 0.002519 0.004838
0.38771 7.96248 11.95186 0.013206 0.008708 0.009793
12.78043 8.07801 10.91759 0.009633 -0.004666 0.008815
1.31137 8.90525 12.39121 -0.006683 0.002111 -0.005409
2.12021 8.49096 13.44352 -0.006792 -0.002534 0.002150
2.04344 7.20765 0.46563 -0.009616 -0.003858 -0.002307
1.13704 6.25525 0.01423 -0.006795 -0.003519 0.003137
2.89029 7.17594 1.68612 0.001787 0.005692 0.001192
3.01211 9.32104 0.75198 -0.001030 -0.012131 0.005615
3.65230 9.07028 3.12449 0.003361 0.011976 0.011750
4.58859 10.09320 3.26961 0.002466 0.000797 -0.012797
4.67726 10.80311 4.46939 -0.000139 -0.000719 -0.012282
3.82454 10.46970 5.51953 -0.002623 0.005380 0.002430
2.89706 9.42840 5.38425 -0.010050 0.000646 0.006038
2.81070 8.72971 4.19332 0.001661 0.004308 -0.009337
4.46621 12.27091 7.04770 0.009204 0.002550 0.002343
5.85456 12.37468 7.08295 -0.002015 -0.007551 -0.003828
6.43637 0.03157 7.66132 -0.001034 0.001351 -0.001657
5.62688 1.03837 8.19035 0.004455 0.002616 0.006305
4.23423 0.94113 8.11321 0.001123 0.004444 -0.002548
3.65955 13.29160 7.53946 0.003682 -0.002920 -0.004297
7.18071 2.06071 9.89222 -0.006178 0.004981 0.005595
7.29884 3.43060 10.46593 -0.004061 -0.004327 -0.002427
6.34041 4.24551 9.85534 0.000537 0.002715 -0.000265
5.65627 3.45032 8.81259 0.001877 -0.007680 -0.001594
6.13551 5.57588 10.21030 0.001543 0.001941 -0.003263
7.00762 6.05809 11.17846 0.005174 0.002514 0.000320
7.98608 5.25100 11.76467 0.001766 -0.006866 -0.000793
8.15608 3.90657 11.45246 0.000002 0.001184 0.002146
8.83766 6.10325 12.62242 0.002619 0.008656 0.003296
7.19932 7.45104 11.66584 0.017111 0.001264 0.001361
9.26152 8.56234 12.61640 0.003017 -0.000590 -0.002455
10.26317 8.50499 0.05416 0.001379 0.010290 -0.001942
11.25260 9.47884 0.08601 -0.002347 0.004345 -0.004651
11.22564 10.53462 12.71611 0.002915 -0.001405 0.008435
10.19310 10.63553 11.78319 0.013559 -0.003725 0.010174
9.21331 9.64898 11.72812 0.012078 0.007231 0.004293
12.58089 11.97364 0.43704 -0.007439 -0.005362 0.004421
0.44852 12.10602 0.81592 0.013665 0.001873 0.016154
0.76704 12.50098 2.12234 0.000985 0.005258 0.021912
13.20766 12.79902 3.01866 -0.008984 0.001397 0.007093
11.87452 12.77311 2.58272 0.000480 0.007299 0.025533
11.55679 12.34785 1.30841 -0.011633 0.002918 0.014771
12.55248 12.32168 5.31962 -0.002952 -0.001968 0.002399
12.60776 13.03530 6.60396 -0.004879 -0.000770 0.004669
0.19117 0.48421 6.53834 -0.005539 0.003765 0.012547
0.67237 0.53759 5.11075 0.000323 -0.007899 -0.012847
0.61137 1.17124 7.67638 0.001714 0.007302 0.010897
13.31744 0.96576 8.83065 0.002443 0.003220 -0.004525
12.15399 0.20128 8.80800 -0.004524 0.000918 -0.008159
11.78879 12.89286 7.71445 -0.005094 0.000745 -0.002325
11.45929 0.30768 10.10676 0.002426 0.005479 0.008068
0.04803 1.49408 10.24789 -0.002290 -0.000214 -0.000045
11.92550 1.47457 12.27297 -0.006245 0.000402 -0.002344
10.57643 1.48687 12.67792 -0.000980 -0.004717 -0.023926
10.21135 1.92958 0.41162 -0.005846 -0.004050 -0.015729
11.18104 2.39396 1.30158 -0.001341 0.004871 0.013090
12.52545 2.36030 0.92288 -0.003477 -0.001381 -0.004152
12.89857 1.89339 13.20218 -0.000670 -0.007024 -0.027824
9.78900 3.38339 3.07530 -0.017161 0.013599 -0.021395
8.83753 4.03136 2.27917 0.009903 -0.006915 -0.002528
7.77142 4.71399 2.87270 0.005353 -0.004897 0.002991
7.64284 4.75620 4.25966 0.003235 0.003477 0.002482
8.58985 4.09281 5.05328 0.004838 -0.003848 -0.008456
9.65049 3.40677 4.47220 -0.004571 0.006018 -0.023807
5.40818 5.37904 5.43606 0.005326 -0.018570 -0.011930
5.13498 6.51839 6.38775 -0.005818 0.000435 0.001102
6.24424 7.37246 6.37774 0.002148 -0.002109 -0.003729
7.18530 6.88615 5.34466 0.004084 -0.009676 -0.002379
6.39150 8.45140 7.24739 -0.005039 -0.004446 -0.003635
5.32352 8.65898 8.10927 -0.007431 -0.002203 -0.003128
4.16886 7.87466 8.06921 -0.007253 -0.003612 -0.002380
4.04324 6.77167 7.22016 -0.006068 0.000811 0.001625
3.16758 8.49822 8.98323 0.002447 0.001115 -0.000747
5.12645 9.75707 9.08748 -0.004765 0.009004 0.000154
3.06408 10.78784 10.06367 -0.004201 0.000551 -0.005441
1.69988 10.94329 9.79400 -0.003089 -0.003539 -0.006011
1.03010 12.11234 10.14679 -0.003325 -0.009966 -0.010132
1.73276 13.19260 10.68736 0.001255 -0.003358 -0.006070
3.06179 12.99351 11.07676 -0.000583 0.000853 -0.005543
3.72037 11.79664 10.79142 0.000452 -0.010457 -0.008548
1.49336 3.64707 10.10051 0.016937 0.010160 0.014287
0.09288 3.06983 10.25116 -0.006569 -0.013625 0.009818
12.56663 3.59594 9.26243 0.003498 -0.000563 0.001534
12.96519 4.30785 8.18239 0.009016 0.004929 -0.014859
0.90467 4.53016 7.90680 -0.002115 0.005606 -0.022346
1.86005 4.18855 8.80115 0.001977 -0.006861 0.000163
11.08032 5.87514 7.96583 -0.000352 -0.000855 0.005815
10.87194 6.99755 7.04592 -0.002874 0.014750 -0.008111
11.51664 6.70925 5.83379 -0.008162 0.010138 0.013342
12.30540 5.46510 6.02406 -0.021171 0.009766 0.035742
11.39074 7.53414 4.71823 -0.001883 0.005742 -0.005508
10.63222 8.68161 4.93015 -0.000750 -0.006406 0.011096
10.10968 9.01642 6.18172 0.003508 -0.003559 -0.014329
10.18853 8.18105 7.28390 -0.001264 0.011048 0.004131
9.33310 10.26534 6.05565 0.007438 -0.006980 -0.014000
10.10036 9.66413 3.94870 -0.005341 0.007271 0.009963
8.61446 11.69402 4.16882 -0.006943 0.005532 -0.005337
7.82351 11.58226 3.02092 -0.006863 0.010689 -0.004097
7.03138 12.65414 2.60728 -0.003890 0.006049 0.000935
7.03134 0.37187 3.35277 0.010010 -0.032404 -0.006024
7.86622 0.49647 4.46899 -0.006891 -0.000202 -0.011158
8.65781 12.90576 4.87072 0.000931 0.006475 0.000496
5.58424 1.72756 1.94989 0.004415 0.002992 0.009686
4.39551 2.45623 2.05422 0.007413 -0.000589 0.004410
3.75305 2.86852 0.88973 0.005056 -0.004977 -0.008068
4.27802 2.54936 13.17175 0.009979 -0.010739 0.002058
5.46305 1.81689 13.09150 -0.008023 -0.000677 -0.008823
6.13579 1.41170 0.70605 -0.011358 0.008806 -0.011794
12.06669 6.88254 11.01116 0.002195 -0.000224 0.000871
3.38556 8.49581 1.84924 0.015105 0.016233 0.011753
6.18770 2.14883 8.88033 -0.005140 0.003872 0.002519
8.40132 7.44174 12.42065 0.000533 -0.002174 -0.006478
13.38339 13.01839 4.42138 0.006538 0.007365 -0.005245
12.28220 1.05623 10.95121 0.001681 -0.001561 0.009296
6.71853 5.63355 4.92277 -0.000253 -0.002387 0.004708
3.76903 9.66539 9.52242 -0.007974 -0.001953 -0.004367
12.04809 5.03790 7.37360 0.020108 -0.018153 0.000268
9.30880 10.57655 4.69160 0.005376 -0.007273 -0.013057
3.78554 11.09711 6.74126 0.001886 0.001891 -0.003127
12.17586 4.86843 12.17284 0.007908 -0.006283 0.005731
12.53831 8.98311 10.13166 0.000857 0.001364 0.000574
3.09302 6.24268 2.44761 -0.005134 0.005396 0.015516
3.32487 10.49272 0.61126 -0.007621 -0.002897 0.000818
12.25529 11.48081 12.71707 -0.011401 -0.012089 0.010720
7.76189 1.04529 10.23382 -0.010111 0.009396 0.003575
4.80274 3.82925 8.02185 0.004797 -0.008046 -0.001125
9.75388 5.74101 13.34294 -0.003342 0.003411 -0.001561
6.48710 8.42149 11.45606 0.006108 -0.006598 -0.007370
10.93384 2.76563 2.61845 -0.016095 0.007264 -0.018362
11.94482 11.28711 5.07842 -0.004768 0.014755 0.009417
1.50324 1.27208 4.60887 -0.005946 -0.007569 0.010862
10.35136 13.31360 10.35977 0.001064 -0.001478 -0.007720
2.25733 3.71952 11.07036 -0.020996 -0.016046 -0.031410
1.23316 1.01259 10.88761 0.000703 -0.002130 -0.005642
4.70774 4.43113 5.14683 0.010511 0.017546 0.005649
8.17871 7.44699 4.90289 -0.007292 0.000525 0.001970
2.02988 8.09659 9.19857 0.002997 -0.001675 -0.001626
5.93933 10.59542 9.43066 -0.001301 0.000813 -0.007819
6.20447 1.44336 3.15423 -0.001444 0.004681 -0.002250
10.52889 5.67301 9.04657 0.012938 0.006961 -0.000653
13.05615 4.90043 5.24845 -0.003267 -0.004445 0.006260
8.77808 10.88572 6.95955 0.009097 -0.014403 -0.013580
10.24447 9.68154 2.74088 -0.007523 0.003175 0.026756
1.35536 9.91259 11.98246 0.000778 -0.004203 -0.000886
1.03894 5.26815 0.46657 0.008073 -0.000063 0.012987
5.22665 10.36543 2.43128 -0.012813 -0.004263 -0.002035
5.38744 11.62267 4.56491 0.002989 -0.006023 -0.005045
2.22069 9.20734 6.21001 -0.004951 0.002602 0.014858
2.07049 7.93729 4.07999 0.004394 0.017074 0.001668
6.49856 11.57004 6.73504 0.004000 0.005381 -0.003083
7.52018 0.08765 7.74767 0.003952 -0.000996 0.009904
3.60892 1.72219 8.53891 -0.003185 0.004303 0.011625
2.58175 13.15064 7.53259 -0.000290 -0.000312 -0.002683
5.37444 6.19627 9.73974 0.001382 -0.001152 -0.010098
8.93309 3.29739 11.91439 -0.000917 0.000961 0.005972
10.28487 7.69635 0.77602 -0.000771 -0.013048 0.009031
12.02786 9.43364 0.84877 0.002638 -0.002274 0.021533
10.15066 11.48246 11.10151 0.004974 0.009570 -0.006452
8.41220 9.73722 10.99581 -0.000706 0.000838 -0.022917
1.24642 11.85130 0.11847 0.012015 -0.002593 0.008718
1.81189 12.53535 2.43411 -0.018564 0.001580 0.019465
11.07348 13.06549 3.26135 0.009315 -0.002250 0.008195
10.51763 12.28093 0.98933 -0.001460 0.001822 0.009848
1.47518 1.83376 7.64578 0.004365 -0.001923 -0.004252
10.92648 12.22473 7.74511 -0.011642 -0.004868 0.003242
9.80624 1.11528 12.00444 0.003830 -0.006801 -0.015187
9.16327 1.88900 0.70740 -0.001275 -0.002975 -0.012494
13.28541 2.67649 1.63915 0.009088 -0.001559 -0.001093
0.48735 1.85783 12.95147 -0.008437 -0.002753 -0.014408
8.96676 4.06901 1.20140 -0.011154 0.006144 -0.030037
7.05430 5.24728 2.24752 -0.009542 0.011238 -0.005266
8.50103 4.13806 6.14046 0.006147 -0.000587 0.025343
10.39818 2.90301 5.08627 0.010783 -0.006623 -0.001519
7.26524 9.10247 7.25583 0.003875 0.003153 -0.002617
3.14779 6.15419 7.20306 -0.000976 -0.000273 -0.001937
1.12456 10.14335 9.33528 -0.002737 -0.003751 -0.001054
13.43161 12.13580 9.98506 -0.003297 -0.002914 -0.004384
3.59012 0.32366 11.59454 0.007057 0.003662 0.000233
4.75964 11.67831 11.08607 -0.000821 -0.004537 -0.005615
13.23015 3.36776 11.26072 0.004007 0.001939 0.001164
11.50960 3.42891 9.46727 0.013999 0.002454 -0.001368
1.17954 5.00494 6.96422 -0.006349 -0.002939 0.004003
2.91266 4.40347 8.62301 0.008412 0.001084 -0.012994
11.82480 7.28390 3.74984 -0.000698 -0.003937 -0.007377
9.73891 8.42901 8.24555 -0.004129 -0.005626 0.009250
7.80343 10.64475 2.46594 -0.003822 -0.004402 0.003933
6.37845 12.53908 1.74346 0.002660 -0.003247 -0.006247
7.85111 1.43265 5.02334 0.003163 0.001226 -0.000570
9.28698 13.00077 5.75250 0.009093 0.003305 0.027776
4.00664 2.70477 3.04229 0.005036 0.002261 0.020399
2.83350 3.45134 0.96687 0.011468 -0.001293 0.008716
5.88211 1.54165 12.12309 -0.003941 -0.000100 0.004046
7.07328 0.86208 0.62712 -0.014322 0.004917 0.004815
11.28554 6.63041 10.39753 -0.004498 -0.007964 -0.009177
3.75848 2.87511 12.27202 0.004826 -0.006708 0.006200
-----------------------------------------------------------------------------------
total drift: -0.030366 -0.045905 0.059068
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6116743785 eV
energy without entropy= -1428.6622029615 energy(sigma->0) = -1428.62851724
d Force = 0.8699480E-03[ 0.512E-03, 0.123E-02] d Energy = 0.8981089E-03-0.282E-04
d Force =-0.3141377E+00[-0.315E+00,-0.313E+00] d Ewald =-0.3141386E+00 0.920E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000898 1 .order -0.000870 -0.001228 -0.000512
(g-gl).g = 0.332E-02 g.g = 0.338E-02 gl.gl = 0.384E-02
g(Force) = 0.338E-02 g(Stress)= 0.000E+00 ortho = 0.173E-03
gamma = 0.86450
trial = 0.34767
opt step = 0.59575 (harmonic = 0.59575) maximal distance =0.00252948
next E = -1428.611829 (d E = -0.00105)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.9870253E-04 (-0.7883053E-02)
number of electron 692.0000037 magnetization
augmentation part 29.4962571 magnetization
free energy = -0.142861177420E+04 energy without entropy= -0.142866227346E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1345615E-03 (-0.1747559E-03)
number of electron 692.0000037 magnetization
augmentation part 29.4956487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9586
0.9586
free energy = -0.142861190876E+04 energy without entropy= -0.142866244393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.7458424E-05 (-0.5164957E-05)
number of electron 692.0000037 magnetization
augmentation part 29.4956487 magnetization
free energy = -0.142861190131E+04 energy without entropy= -0.142866240729E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1561 2 -55.2399 3 -55.2590 4 -57.1756 5 -55.1034
6 -55.3073 7 -55.3223 8 -55.2064 9 -57.2453 10 -57.2664
11 -55.3590 12 -54.4401 13 -54.3210 14 -55.8699 15 -54.3714
16 -54.4900 17 -55.6879 18 -54.2634 19 -54.3664 20 -55.4124
21 -54.4186 22 -54.2568 23 -57.4323 24 -55.5443 25 -55.5407
26 -57.4765 27 -55.4434 28 -55.5502 29 -55.5155 30 -55.3637
31 -57.4102 32 -57.4606 33 -55.3399 34 -54.1411 35 -54.0928
36 -55.4561 37 -53.9048 38 -54.1623 39 -55.5955 40 -54.1621
41 -54.3353 42 -55.2907 43 -54.2888 44 -54.1463 45 -57.3251
46 -55.3535 47 -55.4345 48 -57.3197 49 -55.2993 50 -55.5037
51 -55.2767 52 -55.2189 53 -56.9616 54 -57.5132 55 -55.4019
56 -54.2296 57 -54.3127 58 -55.7192 59 -54.1968 60 -54.2972
61 -55.9985 62 -54.3975 63 -54.5767 64 -55.4244 65 -54.6805
66 -54.5285 67 -57.2332 68 -55.4064 69 -55.4062 70 -57.2950
71 -55.2462 72 -55.3506 73 -55.3958 74 -55.3271 75 -57.3336
76 -57.1830 77 -55.3184 78 -54.1778 79 -54.2318 80 -55.7583
81 -54.1465 82 -54.2004 83 -56.4574 84 -55.0424 85 -55.0405
86 -56.0528 87 -55.1946 88 -54.6316 89 -57.8744 90 -55.6090
91 -55.6174 92 -57.7331 93 -55.4234 94 -55.4525 95 -55.4340
96 -55.4101 97 -57.3640 98 -57.3096 99 -55.4687 100 -54.5620
101 -54.4503 102 -55.8850 103 -54.3346 104 -54.5370 105 -55.4944
106 -53.8192 107 -53.8792 108 -53.6862 109 -54.0094 110 -54.0788
111 -70.2798 112 -70.6216 113 -70.9133 114 -70.8756 115 -70.7002
116 -70.5682 117 -70.6057 118 -70.6997 119 -71.1894 120 -70.8108
121 -77.2534 122 -75.8486 123 -75.8194 124 -75.9464 125 -76.0008
126 -76.8789 127 -76.1034 128 -76.1962 129 -76.1504 130 -76.1637
131 -77.3017 132 -76.0972 133 -75.9504 134 -75.5377 135 -75.7578
136 -77.1943 137 -75.8599 138 -76.0286 139 -76.0179 140 -75.8868
141 -77.1574 142 -76.6939 143 -76.4585 144 -76.0787 145 -75.9984
146 -37.9577 147 -38.1137 148 -37.6177 149 -37.6345 150 -37.7529
151 -37.7628 152 -37.4813 153 -37.5139 154 -37.7536 155 -37.6529
156 -38.4155 157 -38.2224 158 -37.3000 159 -37.4288 160 -36.9732
161 -37.2979 162 -37.3463 163 -37.4286 164 -37.5834 165 -37.4570
166 -38.2915 167 -38.1267 168 -37.2596 169 -37.7280 170 -37.4216
171 -37.4400 172 -37.6306 173 -37.7340 174 -38.0423 175 -37.8776
176 -38.1872 177 -38.2718 178 -37.2713 179 -37.6840 180 -37.3820
181 -37.2082 182 -37.8743 183 -38.1161 184 -38.1918 185 -37.7515
186 -38.3349 187 -38.3710 188 -37.7175 189 -37.7599 190 -37.6128
191 -37.8300 192 -36.9135 193 -37.0652 194 -37.3519 195 -37.6018
196 -39.8609 197 -36.8361
E-fermi : -0.4165 XC(G=0): -7.3490 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9852 2.00000
2 -22.6630 2.00000
3 -22.6376 2.00000
4 -22.6231 2.00000
5 -22.5886 2.00000
6 -22.5752 2.00000
7 -22.5748 2.00000
8 -22.5347 2.00000
9 -22.4710 2.00000
10 -22.4382 2.00000
11 -22.3991 2.00000
12 -22.3925 2.00000
13 -22.3497 2.00000
14 -22.2849 2.00000
15 -22.2303 2.00000
16 -22.1037 2.00000
17 -22.0897 2.00000
18 -21.9820 2.00000
19 -21.9324 2.00000
20 -21.8938 2.00000
21 -21.8818 2.00000
22 -21.8607 2.00000
23 -21.7939 2.00000
24 -21.7468 2.00000
25 -21.4798 2.00000
26 -20.2695 2.00000
27 -19.9450 2.00000
28 -19.8824 2.00000
29 -19.8746 2.00000
30 -19.7494 2.00000
31 -19.7219 2.00000
32 -19.7075 2.00000
33 -19.6881 2.00000
34 -19.6440 2.00000
35 -19.3857 2.00000
36 -18.1616 2.00000
37 -18.1007 2.00000
38 -17.9572 2.00000
39 -17.9293 2.00000
40 -17.7446 2.00000
41 -17.2833 2.00000
42 -17.1279 2.00000
43 -17.1114 2.00000
44 -16.9784 2.00000
45 -16.9014 2.00000
46 -16.8393 2.00000
47 -16.7634 2.00000
48 -16.6879 2.00000
49 -16.5920 2.00000
50 -16.4186 2.00000
51 -16.0212 2.00000
52 -15.9526 2.00000
53 -15.8583 2.00000
54 -15.7514 2.00000
55 -15.6193 2.00000
56 -15.3540 2.00000
57 -15.2743 2.00000
58 -15.2511 2.00000
59 -15.0666 2.00000
60 -14.9983 2.00000
61 -14.9777 2.00000
62 -14.7815 2.00000
63 -14.7528 2.00000
64 -14.7200 2.00000
65 -14.4191 2.00000
66 -14.3410 2.00000
67 -14.2868 2.00000
68 -14.2126 2.00000
69 -14.1958 2.00000
70 -14.1738 2.00000
71 -14.0828 2.00000
72 -14.0254 2.00000
73 -13.9852 2.00000
74 -13.9680 2.00000
75 -13.9287 2.00000
76 -13.8703 2.00000
77 -13.7180 2.00000
78 -13.6638 2.00000
79 -13.4975 2.00000
80 -13.3940 2.00000
81 -13.0399 2.00000
82 -12.9200 2.00000
83 -12.8863 2.00000
84 -12.7826 2.00000
85 -12.6603 2.00000
86 -12.5607 2.00000
87 -12.5450 2.00000
88 -12.5083 2.00000
89 -12.4462 2.00000
90 -12.2882 2.00000
91 -12.1700 2.00000
92 -11.9983 2.00000
93 -11.9617 2.00000
94 -11.7391 2.00000
95 -11.6958 2.00000
96 -11.6168 2.00000
97 -11.4626 2.00000
98 -11.4490 2.00000
99 -11.3296 2.00000
100 -11.2030 2.00000
101 -11.1571 2.00000
102 -11.0742 2.00000
103 -11.0422 2.00000
104 -10.9900 2.00000
105 -10.9686 2.00000
106 -10.8919 2.00000
107 -10.8311 2.00000
108 -10.6884 2.00000
109 -10.6503 2.00000
110 -10.5740 2.00000
111 -10.5483 2.00000
112 -10.5266 2.00000
113 -10.4231 2.00000
114 -10.3784 2.00000
115 -10.3333 2.00000
116 -10.2719 2.00000
117 -10.2651 2.00000
118 -10.2040 2.00000
119 -10.1872 2.00000
120 -10.1015 2.00000
121 -10.0615 2.00000
122 -10.0058 2.00000
123 -9.9243 2.00000
124 -9.8046 2.00000
125 -9.7131 2.00000
126 -9.5733 2.00000
127 -9.4753 2.00000
128 -9.4172 2.00000
129 -9.3348 2.00000
130 -9.2232 2.00000
131 -9.1718 2.00000
132 -9.1157 2.00000
133 -9.0940 2.00000
134 -9.0415 2.00000
135 -8.9494 2.00000
136 -8.8639 2.00000
137 -8.8165 2.00000
138 -8.8020 2.00000
139 -8.7926 2.00000
140 -8.7082 2.00000
141 -8.6946 2.00000
142 -8.4660 2.00000
143 -8.4019 2.00000
144 -8.3468 2.00000
145 -8.2825 2.00000
146 -8.1399 2.00000
147 -8.1030 2.00000
148 -8.0794 2.00000
149 -8.0120 2.00000
150 -7.9002 2.00000
151 -7.8589 2.00000
152 -7.8382 2.00000
153 -7.7935 2.00000
154 -7.7772 2.00000
155 -7.7027 2.00000
156 -7.6621 2.00000
157 -7.6186 2.00000
158 -7.5703 2.00000
159 -7.5234 2.00000
160 -7.4195 2.00000
161 -7.3909 2.00000
162 -7.3427 2.00000
163 -7.2972 2.00000
164 -7.2175 2.00000
165 -7.1950 2.00000
166 -7.1607 2.00000
167 -7.1380 2.00000
168 -7.1233 2.00000
169 -7.1136 2.00000
170 -7.0975 2.00000
171 -7.0546 2.00000
172 -7.0320 2.00000
173 -7.0193 2.00000
174 -6.9966 2.00000
175 -6.9632 2.00000
176 -6.9375 2.00000
177 -6.9084 2.00000
178 -6.8848 2.00000
179 -6.8522 2.00000
180 -6.8187 2.00000
181 -6.8120 2.00000
182 -6.7937 2.00000
183 -6.7462 2.00000
184 -6.7378 2.00000
185 -6.6914 2.00000
186 -6.6871 2.00000
187 -6.6593 2.00000
188 -6.6385 2.00000
189 -6.5901 2.00000
190 -6.5705 2.00000
191 -6.5237 2.00000
192 -6.4787 2.00000
193 -6.4603 2.00000
194 -6.4423 2.00000
195 -6.3993 2.00000
196 -6.3823 2.00000
197 -6.3777 2.00000
198 -6.3547 2.00000
199 -6.3361 2.00000
200 -6.2942 2.00000
201 -6.2666 2.00000
202 -6.2258 2.00000
203 -6.1965 2.00000
204 -6.1812 2.00000
205 -6.1470 2.00000
206 -6.1258 2.00000
207 -6.1036 2.00000
208 -6.0958 2.00000
209 -6.0467 2.00000
210 -6.0235 2.00000
211 -6.0039 2.00000
212 -5.9931 2.00000
213 -5.9507 2.00000
214 -5.9441 2.00000
215 -5.9152 2.00000
216 -5.9038 2.00000
217 -5.8918 2.00000
218 -5.8683 2.00000
219 -5.8474 2.00000
220 -5.8281 2.00000
221 -5.7966 2.00000
222 -5.7682 2.00000
223 -5.7526 2.00000
224 -5.7131 2.00000
225 -5.6929 2.00000
226 -5.6795 2.00000
227 -5.6373 2.00000
228 -5.6175 2.00000
229 -5.5760 2.00000
230 -5.5526 2.00000
231 -5.5299 2.00000
232 -5.5231 2.00000
233 -5.5170 2.00000
234 -5.4592 2.00000
235 -5.4484 2.00000
236 -5.4009 2.00000
237 -5.3781 2.00000
238 -5.3563 2.00000
239 -5.3280 2.00000
240 -5.3062 2.00000
241 -5.2842 2.00000
242 -5.2557 2.00000
243 -5.2431 2.00000
244 -5.2096 2.00000
245 -5.1984 2.00000
246 -5.1809 2.00000
247 -5.1157 2.00000
248 -5.1014 2.00000
249 -5.0916 2.00000
250 -5.0755 2.00000
251 -5.0558 2.00000
252 -5.0114 2.00000
253 -4.9787 2.00000
254 -4.9629 2.00000
255 -4.9376 2.00000
256 -4.9203 2.00000
257 -4.8535 2.00000
258 -4.8411 2.00000
259 -4.8160 2.00000
260 -4.7802 2.00000
261 -4.7666 2.00000
262 -4.7399 2.00000
263 -4.6930 2.00000
264 -4.6401 2.00000
265 -4.6316 2.00000
266 -4.5632 2.00000
267 -4.4886 2.00000
268 -4.3967 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.451 -0.032 -0.318 -0.105 -0.004 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.78248 106.28409 -2937.03500 -194.87926 2261.03176 1130.58295
Hartree 6013.53708 9676.35793 6536.99724 -320.34908 1155.99031 216.50268
E(xc) -2772.12748 -2773.97239 -2771.57847 1.01013 5.79802 4.89161
Local -10842.77643-18505.43803-12287.14579 542.41675 -3346.25242 -1267.63161
n-local -1259.48818 -1258.18470 -1257.22983 -8.17656 0.17702 -5.15491
augment 137.11301 139.36802 140.87981 -0.37460 2.28967 0.25529
Kinetic 11609.25961 11701.62753 11656.80958 -17.43431 -82.07553 -74.94096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4504853 -18.1431620 -22.4880707 2.2130830 -3.0411728 4.5050381
in kB -13.9896664 -11.8326825 -14.6663631 1.4433377 -1.9834047 2.9381144
external PRESSURE = -13.4962373 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.147E+00 -.463E+02 -.372E+02 -.258E+00 0.513E+02 0.402E+02 0.117E+00 -.506E+01 -.295E+01 -.227E-03 -.470E-03 -.742E-03
-.277E+02 -.341E+02 -.469E+02 0.310E+02 0.346E+02 0.517E+02 -.334E+01 -.500E+00 -.479E+01 -.695E-04 -.529E-04 -.672E-03
0.380E+02 -.162E+02 -.448E+02 -.401E+02 0.175E+02 0.501E+02 0.210E+01 -.137E+01 -.534E+01 0.887E-03 -.714E-03 -.943E-03
0.440E+02 -.293E+02 -.178E+02 -.489E+02 0.324E+02 0.183E+02 0.483E+01 -.309E+01 -.430E+00 0.578E-03 -.653E-03 -.234E-03
-.145E+02 0.258E+02 0.251E+02 0.167E+02 -.273E+02 -.302E+02 -.222E+01 0.150E+01 0.507E+01 -.723E-03 0.536E-03 0.816E-03
-.398E+02 0.358E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.494E+01 0.292E+01 0.480E+00 -.672E-03 0.736E-03 0.963E-03
0.562E+02 0.266E+01 0.321E+02 -.618E+02 -.451E+01 -.365E+02 0.557E+01 0.184E+01 0.435E+01 0.112E-03 0.292E-03 -.165E-03
0.971E+01 -.182E+02 0.177E+02 -.126E+02 0.201E+02 -.225E+02 0.290E+01 -.182E+01 0.484E+01 0.130E-02 -.675E-03 0.163E-02
-----------------------------------------------------------------------------------------------
0.905E+01 0.480E+01 0.602E+02 0.485E-12 -.142E-12 -.330E-12 -.909E+01 -.484E+01 -.602E+02 0.647E-02 -.144E-03 -.307E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60326 5.98958 11.92941 0.014991 0.014353 0.001839
0.29814 6.68815 12.53078 -0.000005 -0.000257 0.001653
0.38778 7.96236 11.95211 0.020150 0.016488 0.012249
12.78061 8.07787 10.91783 0.019571 -0.016083 0.024973
1.31152 8.90540 12.39128 -0.012582 -0.006948 -0.005532
2.12008 8.49099 13.44370 -0.005781 0.001344 0.002437
2.04322 7.20777 0.46588 -0.012417 -0.011440 -0.002778
1.13694 6.25500 0.01447 0.001413 0.007258 0.007655
2.89001 7.17601 1.68637 -0.002520 0.020378 -0.005180
3.01191 9.32120 0.75216 0.000897 -0.010515 0.007189
3.65210 9.07077 3.12450 -0.004648 0.003895 0.014204
4.58850 10.09354 3.26948 0.004529 0.001050 -0.018020
4.67734 10.80332 4.46913 -0.010345 -0.008146 -0.004065
3.82439 10.46972 5.51937 0.005649 0.012375 -0.003863
2.89684 9.42846 5.38417 -0.007132 0.002556 0.005367
2.81036 8.72978 4.19326 0.011954 0.015065 -0.010793
4.46634 12.27095 7.04767 0.006748 0.006260 -0.001779
5.85456 12.37481 7.08280 0.008898 -0.010738 -0.003322
6.43648 0.03152 7.66148 -0.001228 0.003205 -0.000749
5.62701 1.03832 8.19061 0.003364 0.000711 0.004387
4.23439 0.94114 8.11337 -0.004016 0.003649 -0.003531
3.65969 13.29174 7.53929 0.001535 -0.003645 -0.001582
7.18054 2.06068 9.89239 -0.000909 -0.003040 0.009567
7.29877 3.43070 10.46599 -0.004256 -0.012484 -0.005935
6.34042 4.24551 9.85518 0.001606 0.008612 0.004122
5.65632 3.45030 8.81260 0.006060 -0.006549 0.003467
6.13556 5.57601 10.21011 0.003259 -0.005535 -0.006365
7.00767 6.05801 11.17820 0.009303 0.008290 0.005312
7.98608 5.25099 11.76459 0.003236 -0.012492 -0.001990
8.15608 3.90630 11.45244 -0.002377 0.014123 0.006522
8.83760 6.10332 12.62238 0.001019 0.007823 0.000220
7.19940 7.45111 11.66559 0.016274 0.007873 -0.000099
9.26189 8.56243 12.61638 -0.005632 -0.004255 -0.006293
10.26315 8.50489 0.05439 0.007637 0.020416 -0.004836
11.25255 9.47908 0.08638 -0.008980 -0.006174 -0.003966
11.22569 10.53469 12.71638 -0.000628 -0.001142 0.013594
10.19324 10.63576 11.78334 0.009903 -0.009108 0.008000
9.21344 9.64891 11.72794 0.022853 0.015445 0.006616
12.58106 11.97383 0.43778 -0.017436 -0.013889 0.001374
0.44858 12.10587 0.81685 0.012273 0.001193 0.005951
0.76705 12.50089 2.12296 0.005501 0.008991 0.035608
13.20749 12.79904 3.01909 -0.011507 0.001219 0.008853
11.87414 12.77300 2.58312 0.010589 0.009552 0.035647
11.55666 12.34764 1.30897 -0.002159 0.005975 0.017273
12.55219 12.32198 5.31999 -0.005332 -0.011002 -0.004673
12.60761 13.03561 6.60417 -0.017648 -0.010307 0.008127
0.19092 0.48438 6.53856 0.000491 0.007942 0.012818
0.67226 0.53770 5.11133 0.007533 -0.003225 -0.027745
0.61152 1.17137 7.67635 -0.007137 0.000898 0.011683
13.31743 0.96572 8.83042 0.010364 0.008609 -0.002304
12.15413 0.20141 8.80780 -0.019631 -0.009665 -0.010162
11.78832 12.89267 7.71450 0.016281 0.017138 -0.004340
11.45932 0.30768 10.10639 0.003097 0.008604 0.015419
0.04819 1.49415 10.24757 -0.005429 -0.004558 0.001630
11.92534 1.47465 12.27256 -0.005111 -0.000237 -0.002616
10.57619 1.48687 12.67761 0.004377 -0.011513 -0.042174
10.21137 1.92948 0.41098 -0.011809 -0.001021 -0.004057
11.18099 2.39376 1.30104 0.002149 0.009029 0.013470
12.52557 2.36015 0.92214 -0.016903 0.000577 0.007874
12.89856 1.89337 13.20170 0.004307 -0.009710 -0.037769
9.78877 3.38353 3.07490 -0.013131 0.009717 -0.021911
8.83739 4.03142 2.27879 -0.001645 0.001342 -0.004475
7.77120 4.71426 2.87248 0.010570 -0.008329 0.001335
7.64309 4.75623 4.25952 -0.004822 0.008595 0.003749
8.58999 4.09285 5.05319 0.011924 -0.008273 -0.008727
9.65062 3.40672 4.47186 -0.008147 0.008804 -0.022516
5.40832 5.37919 5.43624 -0.016083 -0.047141 -0.021239
5.13495 6.51849 6.38783 -0.011778 -0.004467 0.001871
6.24410 7.37245 6.37792 0.010282 0.002348 -0.005549
7.18526 6.88610 5.34476 -0.000450 -0.005317 0.004169
6.39160 8.45161 7.24741 -0.017410 -0.018039 -0.007187
5.32340 8.65895 8.10904 -0.000508 0.002709 -0.004012
4.16885 7.87473 8.06900 -0.014976 -0.011257 -0.004136
4.04298 6.77155 7.22014 0.002187 0.006620 0.001133
3.16753 8.49819 8.98302 0.005980 0.000729 -0.001606
5.12642 9.75706 9.08701 -0.003776 0.013945 0.005733
3.06398 10.78773 10.06337 -0.002779 0.001853 -0.004470
1.69975 10.94321 9.79384 -0.004461 -0.010224 -0.009582
1.03004 12.11234 10.14658 -0.005014 -0.013278 -0.011321
1.73284 13.19245 10.68706 0.000485 -0.001651 -0.006645
3.06192 12.99329 11.07647 -0.005086 0.005301 -0.004451
3.72033 11.79652 10.79118 0.003628 -0.015839 -0.010482
1.49333 3.64689 10.09993 0.039702 0.012805 0.045528
0.09317 3.06998 10.25049 -0.018205 -0.018739 0.035370
12.56657 3.59575 9.26232 0.006214 0.002871 -0.001884
12.96546 4.30774 8.18253 0.004061 0.011504 -0.024845
0.90495 4.53018 7.90660 -0.014136 0.003379 -0.023081
1.85998 4.18835 8.80104 0.021812 -0.001572 -0.007513
11.08027 5.87519 7.96613 0.010635 0.004082 -0.006781
10.87196 6.99765 7.04622 -0.000540 0.016653 -0.019062
11.51675 6.70927 5.83372 -0.010987 0.003973 0.032383
12.30558 5.46495 6.02405 -0.033629 0.017108 0.051860
11.39080 7.53386 4.71832 -0.004587 0.015905 -0.017975
10.63218 8.68157 4.92993 -0.001540 -0.009864 0.028380
10.10958 9.01638 6.18174 0.003943 0.003629 -0.026854
10.18838 8.18131 7.28395 0.001641 0.000050 0.012424
9.33295 10.26554 6.05548 0.009459 -0.013396 -0.006818
10.10026 9.66414 3.94900 0.000129 0.004702 -0.016310
8.61419 11.69410 4.16891 -0.001489 -0.001721 -0.006777
7.82349 11.58206 3.02093 -0.013024 0.019533 -0.006762
7.03139 12.65421 2.60713 -0.000660 -0.006363 -0.001081
7.03157 0.37180 3.35285 0.003603 -0.029619 -0.015518
7.86642 0.49643 4.46903 -0.010005 0.008855 -0.007794
8.65774 12.90573 4.87089 0.001578 0.010229 0.003131
5.58420 1.72776 1.95003 0.014337 -0.007352 0.005633
4.39535 2.45627 2.05438 0.012836 -0.000871 0.011587
3.75313 2.86844 0.88987 -0.003961 0.000879 -0.004218
4.27806 2.54921 13.17198 0.003587 -0.007165 -0.009646
5.46304 1.81669 13.09162 -0.000676 -0.005818 -0.010780
6.13595 1.41139 0.70612 -0.021786 0.016576 -0.010616
12.06703 6.88250 11.01140 -0.000199 -0.006768 0.002114
3.38508 8.49616 1.84951 0.016339 0.013126 0.008110
6.18763 2.14878 8.88054 -0.003565 0.002390 0.003195
8.40147 7.44188 12.42047 -0.000557 -0.006147 -0.006889
13.38320 13.01857 4.42180 0.005438 0.007341 -0.006260
12.28220 1.05630 10.95093 0.001190 -0.001571 0.006505
6.71863 5.63354 4.92297 0.000679 -0.007779 0.001679
3.76898 9.66536 9.52203 -0.009678 0.000955 -0.002630
12.04827 5.03788 7.37379 0.014924 -0.014374 0.002471
9.30870 10.57660 4.69149 0.003789 -0.005741 -0.009201
3.78564 11.09743 6.74091 -0.002797 -0.003007 -0.000889
12.17618 4.86827 12.17298 0.007509 -0.008064 0.005821
12.53896 8.98300 10.13229 -0.005590 0.018668 -0.015883
3.09253 6.24287 2.44772 -0.002802 -0.003672 0.024966
3.32487 10.49292 0.61150 -0.010268 -0.007174 0.000193
12.25510 11.48084 12.71781 -0.001471 -0.004208 0.008101
7.76169 1.04507 10.23410 -0.016521 0.019970 0.001208
4.80297 3.82953 8.02200 -0.001162 -0.007865 -0.007810
9.75369 5.74072 13.34291 -0.002568 0.005136 -0.000517
6.48720 8.42168 11.45567 0.011785 -0.014132 -0.006677
10.93348 2.76561 2.61793 -0.010336 0.003908 -0.023157
11.94441 11.28729 5.07867 -0.000097 0.024813 0.013401
1.50340 1.27207 4.60928 -0.013189 -0.013950 0.017378
10.35139 13.31354 10.35955 0.003841 -0.000921 -0.010489
2.25777 3.71924 11.07014 -0.041423 -0.019245 -0.057104
1.23331 1.01248 10.88711 0.001376 0.000848 -0.003957
4.70738 4.43102 5.14692 0.032120 0.045280 0.013633
8.17846 7.44730 4.90319 -0.003535 0.001044 -0.000862
2.02999 8.09627 9.19848 0.000987 -0.001585 -0.000792
5.93944 10.59536 9.43024 -0.004978 -0.001900 -0.009918
6.20486 1.44344 3.15416 -0.003166 0.006260 -0.000771
10.52910 5.67364 9.04693 0.009959 0.002013 0.006797
13.05624 4.89992 5.24899 0.005127 -0.008845 -0.006106
8.77789 10.88589 6.95942 0.010646 -0.015751 -0.016562
10.24475 9.68116 2.74096 -0.011220 0.005744 0.039376
1.35577 9.91275 11.98266 -0.000285 -0.004019 -0.002134
1.03891 5.26801 0.46681 0.007831 -0.002594 0.014066
5.22666 10.36563 2.43103 -0.015447 -0.005394 0.000613
5.38775 11.62242 4.56456 0.005838 -0.000711 -0.002822
2.22069 9.20716 6.20989 -0.007121 0.003110 0.018198
2.07025 7.93752 4.08004 0.000958 0.012817 -0.000299
6.49893 11.57020 6.73496 -0.000530 0.008755 -0.002112
7.52034 0.08761 7.74805 0.001766 -0.001801 0.009161
3.60880 1.72205 8.53914 -0.000394 0.003238 0.011094
2.58180 13.15066 7.53255 0.003270 0.000564 -0.003183
5.37466 6.19648 9.73961 -0.000716 0.000100 -0.011651
8.93299 3.29714 11.91448 -0.000577 0.000013 0.005887
10.28465 7.69609 0.77602 -0.000055 -0.013343 0.010438
12.02773 9.43359 0.84919 0.002705 -0.000468 0.021332
10.15113 11.48266 11.10145 0.004379 0.007267 -0.003705
8.41257 9.73719 10.99535 -0.000656 -0.000572 -0.021656
1.24672 11.85156 0.11952 0.010817 -0.004320 0.007545
1.81218 12.53537 2.43467 -0.027504 0.001426 0.018613
11.07309 13.06554 3.26179 0.011519 -0.003374 0.006458
10.51773 12.28124 0.99006 -0.009601 -0.001052 0.004871
1.47526 1.83361 7.64562 0.009582 0.002181 -0.003940
10.92630 12.22470 7.74511 -0.019218 -0.010474 0.004043
9.80589 1.11495 12.00410 0.009312 -0.003775 -0.011169
9.16322 1.88874 0.70658 -0.000243 -0.002021 -0.011003
13.28551 2.67611 1.63838 0.011075 -0.000086 0.001350
0.48756 1.85782 12.95118 -0.014849 -0.003159 -0.015203
8.96621 4.06932 1.20088 -0.009643 0.004438 -0.026079
7.05379 5.24777 2.24756 -0.005713 0.008232 -0.003027
8.50138 4.13790 6.14051 0.005496 0.000136 0.021066
10.39851 2.90287 5.08575 0.008842 -0.005509 -0.003229
7.26514 9.10238 7.25570 0.011624 0.009723 -0.001803
3.14759 6.15409 7.20299 -0.002428 -0.001102 -0.001691
1.12440 10.14304 9.33519 -0.000296 0.000940 0.001190
13.43155 12.13564 9.98484 -0.002830 -0.001757 -0.003854
3.59015 0.32344 11.59435 0.007625 0.003961 0.000187
4.75960 11.67806 11.08586 -0.001420 -0.004475 -0.005962
13.23008 3.36798 11.26052 0.010358 -0.002094 -0.011806
11.50940 3.42905 9.46723 0.018114 0.001738 -0.001528
1.17960 5.00492 6.96390 -0.005856 -0.003635 0.006338
2.91275 4.40345 8.62274 0.002014 -0.001362 -0.010306
11.82486 7.28342 3.74985 -0.001906 -0.002829 -0.004417
9.73861 8.42925 8.24569 -0.002183 -0.006051 0.004957
7.80340 10.64437 2.46619 -0.003752 -0.002819 0.004069
6.37851 12.53880 1.74310 0.005321 -0.000289 -0.001006
7.85088 1.43304 5.02305 0.005405 -0.005645 -0.002133
9.28669 13.00102 5.75277 0.009989 0.000985 0.027231
4.00676 2.70494 3.04264 0.005047 0.001887 0.016869
2.83365 3.45157 0.96726 0.014337 -0.003946 0.006553
5.88231 1.54154 12.12313 -0.006731 0.000860 0.007362
7.07344 0.86187 0.62712 -0.013518 0.004369 0.005609
11.28615 6.63022 10.39769 -0.008723 -0.008529 -0.011744
3.75811 2.87509 12.27213 0.010825 -0.009953 0.013644
-----------------------------------------------------------------------------------
total drift: -0.035569 -0.040623 0.053406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6119013060 eV
energy without entropy= -1428.6624072902 energy(sigma->0) = -1428.62873663
d Force = 0.2086743E-03[ 0.523E-04, 0.365E-03] d Energy = 0.2269275E-03-0.183E-04
d Force =-0.2252289E+00[-0.226E+00,-0.225E+00] d Ewald =-0.2252282E+00-0.652E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5695146E-03 (-0.1230546E-01)
number of electron 692.0000036 magnetization
augmentation part 29.4968206 magnetization
free energy = -0.142861247828E+04 energy without entropy= -0.142866305991E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2069708E-03 (-0.2694912E-03)
number of electron 692.0000036 magnetization
augmentation part 29.4962489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
1.0071
free energy = -0.142861268525E+04 energy without entropy= -0.142866324270E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1279305E-04 (-0.8075718E-05)
number of electron 692.0000036 magnetization
augmentation part 29.4965142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
1.0127 1.9436
free energy = -0.142861267246E+04 energy without entropy= -0.142866323041E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1509499E-05 (-0.3384354E-05)
number of electron 692.0000036 magnetization
augmentation part 29.4965142 magnetization
free energy = -0.142861267095E+04 energy without entropy= -0.142866327796E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1558 2 -55.2396 3 -55.2586 4 -57.1749 5 -55.1031
6 -55.3074 7 -55.3224 8 -55.2060 9 -57.2454 10 -57.2655
11 -55.3581 12 -54.4392 13 -54.3201 14 -55.8699 15 -54.3709
16 -54.4891 17 -55.6878 18 -54.2632 19 -54.3665 20 -55.4121
21 -54.4187 22 -54.2569 23 -57.4321 24 -55.5437 25 -55.5400
26 -57.4757 27 -55.4428 28 -55.5498 29 -55.5148 30 -55.3631
31 -57.4105 32 -57.4610 33 -55.3397 34 -54.1414 35 -54.0925
36 -55.4558 37 -53.9050 38 -54.1630 39 -55.5957 40 -54.1624
41 -54.3348 42 -55.2901 43 -54.2880 44 -54.1457 45 -57.3246
46 -55.3514 47 -55.4324 48 -57.3188 49 -55.2972 50 -55.5020
51 -55.2749 52 -55.2170 53 -56.9604 54 -57.5123 55 -55.4010
56 -54.2286 57 -54.3120 58 -55.7198 59 -54.1972 60 -54.2969
61 -55.9997 62 -54.3984 63 -54.5780 64 -55.4253 65 -54.6825
66 -54.5305 67 -57.2340 68 -55.4047 69 -55.4045 70 -57.2946
71 -55.2446 72 -55.3489 73 -55.3941 74 -55.3252 75 -57.3322
76 -57.1829 77 -55.3180 78 -54.1772 79 -54.2315 80 -55.7583
81 -54.1468 82 -54.2005 83 -56.4575 84 -55.0408 85 -55.0401
86 -56.0525 87 -55.1933 88 -54.6298 89 -57.8761 90 -55.6100
91 -55.6187 92 -57.7323 93 -55.4245 94 -55.4525 95 -55.4345
96 -55.4109 97 -57.3640 98 -57.3092 99 -55.4702 100 -54.5632
101 -54.4518 102 -55.8861 103 -54.3361 104 -54.5384 105 -55.4952
106 -53.8196 107 -53.8794 108 -53.6873 109 -54.0094 110 -54.0789
111 -70.2817 112 -70.6219 113 -70.9131 114 -70.8764 115 -70.6984
116 -70.5671 117 -70.6052 118 -70.6993 119 -71.1912 120 -70.8106
121 -77.2545 122 -75.8469 123 -75.8181 124 -75.9458 125 -75.9991
126 -76.8813 127 -76.1036 128 -76.1955 129 -76.1508 130 -76.1638
131 -77.3049 132 -76.0984 133 -75.9511 134 -75.5367 135 -75.7620
136 -77.1950 137 -75.8642 138 -76.0289 139 -76.0163 140 -75.8877
141 -77.1593 142 -76.6957 143 -76.4546 144 -76.0790 145 -75.9998
146 -37.9578 147 -38.1135 148 -37.6200 149 -37.6340 150 -37.7529
151 -37.7636 152 -37.4819 153 -37.5126 154 -37.7526 155 -37.6523
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.40343 106.66324 -2936.26022 -193.30554 2261.65818 1131.24579
Hartree 6014.17129 9676.76011 6537.52356 -319.46544 1156.28858 216.73682
E(xc) -2772.13443 -2773.97782 -2771.58388 1.01231 5.79835 4.89342
Local -10843.74460-18506.16525-12288.44760 540.06929 -3347.11015 -1268.48054
n-local -1259.48281 -1258.18261 -1257.26826 -8.18678 0.17173 -5.17098
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Kinetic 11609.25811 11701.57300 11657.07323 -17.47278 -82.07575 -74.93210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4017020 -18.1423521 -22.2552594 2.2757524 -2.9819118 4.5477278
in kB -13.9578507 -11.8321543 -14.5145273 1.4842097 -1.9447556 2.9659560
external PRESSURE = -13.4348441 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.398E+02 -.231E+02 0.263E+01 -.439E+02 0.264E+02 -.519E+01 0.415E+01 -.337E+01 0.254E+01 0.196E-03 -.681E-04 0.106E-04
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0.322E+02 -.250E+02 0.332E+02 -.324E+02 0.297E+02 -.370E+02 0.265E+00 -.468E+01 0.372E+01 0.228E-06 -.200E-03 0.363E-03
0.405E+02 -.272E+02 0.350E+02 -.448E+02 0.277E+02 -.389E+02 0.437E+01 -.581E+00 0.393E+01 0.313E-03 -.168E-03 0.311E-03
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0.655E+02 0.180E+02 0.126E+02 -.697E+02 -.202E+02 -.163E+02 0.419E+01 0.216E+01 0.373E+01 0.425E-03 0.902E-04 0.300E-03
0.654E+02 0.122E+02 -.870E+01 -.709E+02 -.125E+02 0.102E+02 0.556E+01 0.244E+00 -.156E+01 0.494E-03 0.117E-04 -.169E-03
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0.115E+02 -.749E+01 0.425E+02 -.107E+02 0.780E+01 -.484E+02 -.748E+00 -.306E+00 0.589E+01 0.307E-03 0.758E-04 0.326E-03
0.483E+02 -.339E+02 0.472E+02 -.521E+02 0.368E+02 -.506E+02 0.384E+01 -.282E+01 0.331E+01 0.462E-03 0.880E-04 0.121E-03
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0.555E+02 0.319E+02 0.184E+02 -.604E+02 -.353E+02 -.185E+02 0.486E+01 0.338E+01 0.100E+00 0.112E-03 0.950E-04 -.909E-04
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0.479E+02 0.297E+02 0.111E+02 -.538E+02 -.297E+02 -.120E+02 0.588E+01 0.335E-01 0.840E+00 -.199E-03 -.308E-04 0.888E-04
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0.239E+02 -.181E+02 -.574E+02 -.263E+02 0.195E+02 0.626E+02 0.240E+01 -.139E+01 -.522E+01 0.191E-03 -.914E-04 0.651E-04
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0.379E+02 0.216E+02 0.616E+02 -.414E+02 -.222E+02 -.662E+02 0.351E+01 0.633E+00 0.464E+01 0.308E-03 -.572E-03 -.238E-03
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0.562E+02 0.266E+01 0.321E+02 -.617E+02 -.451E+01 -.365E+02 0.557E+01 0.184E+01 0.435E+01 -.374E-03 -.166E-03 -.149E-03
0.973E+01 -.182E+02 0.176E+02 -.126E+02 0.201E+02 -.225E+02 0.290E+01 -.182E+01 0.484E+01 -.262E-03 0.108E-03 -.415E-03
-----------------------------------------------------------------------------------------------
0.914E+01 0.478E+01 0.603E+02 0.806E-12 -.949E-12 0.792E-12 -.914E+01 -.482E+01 -.602E+02 -.291E-01 -.417E-02 -.332E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60371 5.98957 11.92967 0.006767 -0.002928 0.004315
0.29832 6.68810 12.53114 -0.000100 0.001572 -0.000065
0.38808 7.96242 11.95252 0.010677 0.004702 0.007360
12.78104 8.07753 10.91838 0.015507 0.006982 0.007449
1.31154 8.90549 12.39129 -0.003465 -0.002488 0.002351
2.11988 8.49103 13.44393 -0.004356 0.000197 0.002515
2.04283 7.20777 0.46613 -0.002575 -0.003229 0.000967
1.13685 6.25481 0.01481 0.003237 0.006305 0.009147
2.88968 7.17633 1.68657 -0.000129 0.012449 0.006819
3.01171 9.32125 0.75244 0.002316 -0.002139 0.005432
3.65184 9.07136 3.12468 -0.002324 -0.000935 0.005051
4.58846 10.09392 3.26912 -0.001679 -0.002573 -0.008371
4.67731 10.80346 4.46880 -0.010875 -0.007833 0.001620
3.82429 10.46988 5.51915 0.004562 0.009239 -0.007769
2.89652 9.42855 5.38413 0.001707 0.008786 0.003840
2.81013 8.73004 4.19308 0.011878 0.019668 0.001712
4.46655 12.27108 7.04761 0.002876 0.004306 -0.006755
5.85468 12.37483 7.08259 0.014885 -0.003547 0.001817
6.43659 0.03150 7.66164 0.000699 0.002068 -0.001205
5.62719 1.03828 8.19095 -0.001310 -0.001339 -0.000357
4.23453 0.94119 8.11351 -0.007060 0.002347 -0.003579
3.65986 13.29186 7.53910 -0.000878 -0.000633 0.003043
7.18035 2.06061 9.89269 -0.004455 0.005216 0.006376
7.29863 3.43065 10.46599 -0.000347 -0.009021 -0.001290
6.34046 4.24562 9.85506 0.003928 0.003015 0.005714
5.65645 3.45020 8.81265 0.003066 -0.000750 0.002939
6.13565 5.57608 10.20982 0.005236 -0.002383 -0.002647
7.00784 6.05802 11.17797 0.009194 0.008124 0.005459
7.98611 5.25083 11.76447 0.002534 -0.001455 0.000413
8.15606 3.90616 11.45249 -0.003210 0.011460 0.005590
8.83755 6.10349 12.62234 -0.001329 -0.002101 -0.004425
7.19968 7.45128 11.66533 0.012907 0.001594 -0.003637
9.26223 8.56248 12.61628 -0.010470 -0.003636 -0.007857
10.26321 8.50501 0.05458 0.003119 0.006912 0.000385
11.25240 9.47927 0.08674 0.001136 -0.013647 0.008623
11.22573 10.53475 12.71684 -0.002059 0.002159 0.013368
10.19350 10.63589 11.78359 0.008991 -0.000346 -0.003105
9.21385 9.64901 11.72782 0.012159 0.014869 -0.002112
12.58103 11.97387 0.43861 -0.013255 -0.016465 0.003284
0.44879 12.10571 0.81794 0.005091 0.003171 0.001718
0.76712 12.50090 2.12406 -0.002101 0.007680 0.024002
13.20716 12.79907 3.01966 -0.004541 0.003994 0.015494
11.87385 12.77298 2.58399 0.014202 0.006868 0.022931
11.55650 12.34747 1.30978 0.005429 0.010611 0.019460
12.55181 12.32218 5.32033 0.003971 0.003715 -0.000418
12.60724 13.03584 6.60449 -0.009311 -0.008570 -0.003003
0.19065 0.48465 6.53894 -0.000864 -0.000346 0.001170
0.67223 0.53778 5.11164 -0.006095 -0.012896 -0.015477
0.61161 1.17152 7.67646 -0.004294 0.001120 0.006174
13.31753 0.96578 8.83015 -0.001000 0.005538 0.006518
12.15405 0.20144 8.80746 -0.015769 -0.002563 0.002658
11.78799 12.89266 7.71452 0.008877 0.012449 -0.001313
11.45938 0.30778 10.10616 0.003539 0.006925 0.011928
0.04830 1.49417 10.24724 -0.006441 -0.005677 0.003807
11.92510 1.47473 12.27208 0.001968 -0.004018 -0.011819
10.57598 1.48673 12.67677 0.003183 -0.007344 -0.029423
10.21126 1.92936 0.41024 -0.004004 -0.000144 -0.002179
11.18096 2.39364 1.30059 -0.005750 0.005490 -0.001400
12.52550 2.35999 0.92143 -0.012261 -0.000466 0.008125
12.89859 1.89324 13.20073 -0.003184 -0.003937 -0.017142
9.78836 3.38380 3.07419 -0.000874 0.001078 -0.017564
8.83721 4.03151 2.27832 -0.014775 0.011442 -0.020276
7.77107 4.71445 2.87225 0.003677 -0.003056 0.000195
7.64330 4.75635 4.25940 -0.006558 0.008100 0.004391
8.59028 4.09280 5.05298 0.008318 -0.005920 0.003836
9.65067 3.40676 4.47123 0.001055 0.001789 -0.013087
5.40828 5.37880 5.43619 0.005026 0.001067 -0.000495
5.13478 6.51853 6.38795 -0.005863 -0.008822 -0.002976
6.24405 7.37247 6.37805 0.004630 -0.007077 -0.009756
7.18522 6.88597 5.34492 -0.006121 -0.001900 0.008754
6.39150 8.45163 7.24734 -0.010986 -0.014267 -0.008225
5.32326 8.65895 8.10875 -0.003911 0.003078 -0.001396
4.16866 7.87468 8.06872 -0.010719 -0.005242 0.000301
4.04271 6.77148 7.22013 0.003550 0.003036 -0.003401
3.16756 8.49816 8.98277 0.002055 -0.002656 -0.002235
5.12635 9.75720 9.08656 -0.009060 0.004921 0.003012
3.06382 10.78763 10.06299 -0.003257 -0.000298 -0.004907
1.69956 10.94301 9.79356 -0.003202 -0.009646 -0.009100
1.02993 12.11217 10.14622 -0.002260 -0.011950 -0.009014
1.73293 13.19228 10.68665 -0.001846 -0.002357 -0.007541
3.06199 12.99312 11.07610 -0.003828 0.003969 -0.003514
3.72032 11.79621 10.79079 0.001396 -0.009984 -0.008575
1.49375 3.64684 10.09982 -0.000107 0.005899 0.001107
0.09327 3.06993 10.25016 -0.018585 -0.019049 0.041493
12.56658 3.59556 9.26219 0.014002 0.011050 -0.010172
12.96581 4.30776 8.18239 -0.000639 0.002620 -0.015440
0.90510 4.53024 7.90612 -0.005308 -0.006869 -0.000472
1.86016 4.18811 8.80082 0.016744 0.007712 -0.024332
11.08035 5.87528 7.96639 0.015710 0.009074 -0.008695
10.87198 6.99796 7.04632 -0.002011 0.010932 -0.008820
11.51673 6.70934 5.83403 -0.008199 0.004958 0.021075
12.30539 5.46498 6.02466 -0.004939 -0.006022 0.024553
11.39081 7.53373 4.71821 -0.005109 0.012201 -0.008987
10.63211 8.68140 4.93002 0.001102 -0.008985 0.019246
10.10951 9.01638 6.18145 0.000683 0.002325 -0.006098
10.18824 8.18160 7.28414 0.002831 -0.001135 0.005034
9.33291 10.26560 6.05521 0.010880 -0.017256 -0.008643
10.10016 9.66421 3.94914 0.003267 -0.003869 0.002277
8.61388 11.69417 4.16892 0.003956 -0.002012 -0.005117
7.82331 11.58207 3.02086 -0.007971 0.010714 -0.003870
7.03140 12.65422 2.60696 -0.004378 -0.014340 -0.009503
7.03186 0.37139 3.35275 -0.005697 -0.006958 -0.014397
7.86653 0.49650 4.46898 -0.011474 0.009427 -0.007415
8.65769 12.90582 4.87110 0.005646 0.008104 0.006646
5.58433 1.72789 1.95025 0.012248 -0.009286 -0.005373
4.39534 2.45632 2.05469 0.017037 -0.002220 0.013321
3.75319 2.86836 0.88998 0.000356 -0.000864 0.000231
4.27814 2.54896 13.17213 -0.003441 -0.002385 -0.011104
5.46302 1.81641 13.09163 -0.002711 -0.003028 -0.009914
6.13586 1.41124 0.70606 -0.019582 0.017410 0.002155
12.06740 6.88237 11.01169 -0.001800 -0.008075 0.001184
3.38474 8.49669 1.84990 0.012243 -0.002649 -0.001180
6.18751 2.14876 8.88081 -0.000869 0.000189 0.002661
8.40163 7.44196 12.42020 0.004308 -0.002325 -0.003468
13.38305 13.01885 4.42219 0.000313 0.001960 -0.003478
12.28222 1.05636 10.95070 0.001003 -0.004351 -0.000878
6.71874 5.63344 4.92320 0.005419 -0.011896 -0.004083
3.76881 9.66535 9.52156 -0.006072 0.004391 -0.000285
12.04864 5.03771 7.37402 -0.006619 0.003907 0.002272
9.30864 10.57659 4.69127 -0.002039 0.000633 -0.003706
3.78572 11.09775 6.74052 -0.003768 -0.004490 0.003517
12.17663 4.86799 12.17319 0.012174 0.006696 0.002752
12.53961 8.98310 10.13280 -0.004282 0.000855 -0.003550
3.09196 6.24304 2.44814 -0.002475 0.008384 0.014783
3.32475 10.49305 0.61177 -0.012169 -0.010927 -0.002189
12.25488 11.48082 12.71873 0.006074 0.001311 0.004165
7.76128 1.04505 10.23443 -0.010298 0.011331 0.004046
4.80321 3.82974 8.02208 -0.002257 -0.010508 -0.010073
9.75345 5.74046 13.34286 0.000223 0.009010 0.001678
6.48745 8.42172 11.45517 0.010999 -0.011481 -0.005208
10.93296 2.76565 2.61710 -0.005761 0.004703 -0.015312
11.94397 11.28777 5.07911 -0.005693 0.012101 0.008856
1.50342 1.27190 4.60994 -0.000578 -0.002646 0.007599
10.35147 13.31347 10.35919 0.004270 0.000498 -0.009111
2.25777 3.71869 11.06923 -0.004763 -0.013908 -0.007411
1.23350 1.01237 10.88652 0.000674 0.001814 -0.001645
4.70737 4.43144 5.14719 0.005642 0.003042 -0.001375
8.17816 7.44765 4.90350 0.000791 -0.000427 -0.004497
2.03012 8.09590 9.19837 0.000926 0.000933 0.000077
5.93951 10.59527 9.42966 -0.003150 0.003223 -0.006703
6.20525 1.44360 3.15409 0.001714 -0.001435 0.003669
10.52945 5.67435 9.04741 0.008893 -0.002932 0.005075
13.05639 4.89926 5.24950 -0.020425 0.014083 0.015089
8.77782 10.88590 6.95908 0.008922 -0.013344 -0.012437
10.24492 9.68080 2.74152 -0.008784 0.008342 0.007661
1.35621 9.91289 11.98286 -0.002128 -0.004382 -0.003839
1.03896 5.26782 0.46723 0.007417 -0.002192 0.013531
5.22649 10.36580 2.43077 -0.011995 -0.004272 -0.004494
5.38816 11.62215 4.56413 0.005170 0.001316 -0.000525
2.22060 9.20701 6.20997 -0.007472 0.003919 0.018392
2.07000 7.93792 4.08010 -0.000654 0.009529 -0.003321
6.49932 11.57048 6.73484 -0.001129 0.006588 -0.003185
7.52054 0.08754 7.74858 -0.001740 -0.002328 0.007826
3.60866 1.72193 8.53952 0.002983 0.000967 0.009117
2.58188 13.15068 7.53247 0.006633 0.000998 -0.003825
5.37489 6.19672 9.73932 -0.001243 -0.000277 -0.012176
8.93288 3.29687 11.91466 -0.002026 0.001374 0.004900
10.28440 7.69564 0.77614 0.001196 -0.002993 0.003051
12.02763 9.43353 0.84991 -0.003562 0.001255 0.014197
10.15171 11.48297 11.10134 0.004434 -0.001390 0.004062
8.41296 9.73714 10.99458 0.009706 -0.001421 -0.011256
1.24717 11.85180 0.12077 0.009677 -0.005663 0.006149
1.81218 12.53540 2.43550 -0.024479 0.002305 0.022182
11.07280 13.06555 3.26235 0.008152 -0.001363 0.010903
10.51773 12.28157 0.99092 -0.015963 -0.002934 0.001261
1.47547 1.83346 7.64540 0.011495 0.004455 -0.002677
10.92588 12.22453 7.74515 -0.015028 -0.006971 0.004300
9.80562 1.11453 12.00359 0.009106 -0.003861 -0.013672
9.16316 1.88842 0.70556 -0.004060 -0.001180 -0.007887
13.28576 2.67569 1.63756 0.008563 0.000055 0.000674
0.48762 1.85776 12.95069 -0.013730 -0.004151 -0.018299
8.96550 4.06971 1.20000 -0.008598 0.002302 -0.014121
7.05316 5.24840 2.24758 0.004031 0.000684 0.003502
8.50183 4.13771 6.14082 0.006541 -0.000407 0.004149
10.39899 2.90265 5.08514 -0.000777 0.000937 -0.012492
7.26517 9.10240 7.25553 0.008706 0.008292 -0.001099
3.14735 6.15396 7.20289 -0.002248 -0.000616 -0.001302
1.12422 10.14271 9.33509 -0.000152 0.001433 0.001195
13.43144 12.13544 9.98456 -0.003761 -0.000819 -0.003740
3.59027 0.32323 11.59414 0.006121 0.002090 -0.001469
4.75955 11.67773 11.08555 -0.000717 -0.005083 -0.006124
13.23013 3.36819 11.26017 0.011392 -0.003920 -0.013432
11.50938 3.42923 9.46716 0.017835 0.001503 -0.001950
1.17958 5.00487 6.96363 -0.003372 0.000045 -0.000613
2.91288 4.40341 8.62232 0.001560 -0.002257 -0.009418
11.82491 7.28285 3.74982 -0.003165 -0.000851 -0.003087
9.73825 8.42944 8.24591 -0.000527 -0.005931 0.001597
7.80333 10.64392 2.46651 -0.004215 0.003943 0.005770
6.37864 12.53850 1.74269 0.007450 0.002913 0.003797
7.85069 1.43341 5.02271 0.005740 -0.009871 -0.004142
9.28650 13.00131 5.75339 0.005793 -0.001736 0.018954
4.00696 2.70515 3.04322 0.006527 0.000641 0.009694
2.83399 3.45177 0.96776 0.012001 -0.003427 0.003762
5.88245 1.54142 12.12325 -0.006957 -0.000028 0.004806
7.07346 0.86170 0.62719 -0.016316 0.006153 0.005562
11.28673 6.62991 10.39772 -0.008020 -0.007472 -0.010914
3.75782 2.87495 12.27242 0.014114 -0.011496 0.015792
-----------------------------------------------------------------------------------
total drift: -0.027231 -0.047253 0.058950
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6126709473 eV
energy without entropy= -1428.6632779573 energy(sigma->0) = -1428.62953995
d Force = 0.7429202E-03[ 0.496E-03, 0.990E-03] d Energy = 0.7696413E-03-0.267E-04
d Force =-0.1532955E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1532955E+01 0.450E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000770 1 .order -0.000743 -0.000990 -0.000496
(g-gl).g = 0.380E-02 g.g = 0.384E-02 gl.gl = 0.338E-02
g(Force) = 0.384E-02 g(Stress)= 0.000E+00 ortho = 0.211E-03
gamma = 1.12431
trial = 0.24266
opt step = 0.48629 (harmonic = 0.48629) maximal distance =0.00249838
next E = -1428.612893 (d E = -0.00099)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1036197E-03 (-0.1249309E-01)
number of electron 692.0000036 magnetization
augmentation part 29.4976153 magnetization
free energy = -0.142861277608E+04 energy without entropy= -0.142866337705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2222911E-03 (-0.2820196E-03)
number of electron 692.0000036 magnetization
augmentation part 29.4969297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
0.9510
free energy = -0.142861299837E+04 energy without entropy= -0.142866363469E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1333986E-04 (-0.7750383E-05)
number of electron 692.0000036 magnetization
augmentation part 29.4972141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
0.9906 1.8559
free energy = -0.142861298503E+04 energy without entropy= -0.142866358676E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1960390E-05 (-0.3543484E-05)
number of electron 692.0000036 magnetization
augmentation part 29.4972141 magnetization
free energy = -0.142861298307E+04 energy without entropy= -0.142866366465E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1557 2 -55.2400 3 -55.2588 4 -57.1740 5 -55.1033
6 -55.3078 7 -55.3229 8 -55.2065 9 -57.2454 10 -57.2649
11 -55.3576 12 -54.4388 13 -54.3198 14 -55.8701 15 -54.3708
16 -54.4885 17 -55.6878 18 -54.2631 19 -54.3667 20 -55.4119
21 -54.4187 22 -54.2567 23 -57.4321 24 -55.5432 25 -55.5395
26 -57.4752 27 -55.4425 28 -55.5493 29 -55.5141 30 -55.3629
31 -57.4105 32 -57.4612 33 -55.3396 34 -54.1419 35 -54.0923
36 -55.4555 37 -53.9050 38 -54.1635 39 -55.5960 40 -54.1625
41 -54.3344 42 -55.2894 43 -54.2878 44 -54.1455 45 -57.3242
46 -55.3503 47 -55.4312 48 -57.3180 49 -55.2959 50 -55.5011
51 -55.2739 52 -55.2162 53 -56.9592 54 -57.5113 55 -55.4002
56 -54.2281 57 -54.3116 58 -55.7200 59 -54.1970 60 -54.2964
61 -56.0002 62 -54.3992 63 -54.5792 64 -55.4258 65 -54.6836
66 -54.5315 67 -57.2347 68 -55.4031 69 -55.4029 70 -57.2941
71 -55.2435 72 -55.3476 73 -55.3930 74 -55.3241 75 -57.3310
76 -57.1826 77 -55.3173 78 -54.1766 79 -54.2311 80 -55.7580
81 -54.1467 82 -54.2001 83 -56.4577 84 -55.0390 85 -55.0396
86 -56.0522 87 -55.1925 88 -54.6288 89 -57.8773 90 -55.6104
91 -55.6193 92 -57.7307 93 -55.4251 94 -55.4521 95 -55.4344
96 -55.4115 97 -57.3639 98 -57.3090 99 -55.4716 100 -54.5645
101 -54.4532 102 -55.8867 103 -54.3375 104 -54.5399 105 -55.4952
106 -53.8200 107 -53.8794 108 -53.6878 109 -54.0093 110 -54.0789
111 -70.2830 112 -70.6220 113 -70.9134 114 -70.8773 115 -70.6968
116 -70.5661 117 -70.6047 118 -70.6988 119 -71.1923 120 -70.8110
121 -77.2540 122 -75.8461 123 -75.8158 124 -75.9453 125 -75.9978
126 -76.8810 127 -76.1045 128 -76.1948 129 -76.1509 130 -76.1639
131 -77.3047 132 -76.0998 133 -75.9516 134 -75.5360 135 -75.7661
136 -77.1944 137 -75.8682 138 -76.0285 139 -76.0149 140 -75.8884
141 -77.1586 142 -76.6977 143 -76.4498 144 -76.0793 145 -76.0006
146 -37.9583 147 -38.1143 148 -37.6226 149 -37.6340 150 -37.7531
151 -37.7647 152 -37.4824 153 -37.5117 154 -37.7515 155 -37.6513
156 -38.4146 157 -38.2208 158 -37.2943 159 -37.4229 160 -36.9672
161 -37.2916 162 -37.3470 163 -37.4321 164 -37.5872 165 -37.4608
166 -38.2925 167 -38.1238 168 -37.2607 169 -37.7294 170 -37.4202
171 -37.4432 172 -37.6256 173 -37.7282 174 -38.0366 175 -37.8717
176 -38.1838 177 -38.2702 178 -37.2698 179 -37.6839 180 -37.3814
181 -37.2093 182 -37.8727 183 -38.1176 184 -38.1958 185 -37.7490
186 -38.3354 187 -38.3709 188 -37.7165 189 -37.7602 190 -37.6134
191 -37.8275 192 -36.9104 193 -37.0666 194 -37.3537 195 -37.5992
196 -39.8619 197 -36.8353
E-fermi : -0.4166 XC(G=0): -7.3490 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9832 2.00000
2 -22.6623 2.00000
3 -22.6383 2.00000
4 -22.6245 2.00000
5 -22.5915 2.00000
6 -22.5760 2.00000
7 -22.5725 2.00000
8 -22.5401 2.00000
9 -22.4594 2.00000
10 -22.4428 2.00000
11 -22.4035 2.00000
12 -22.3893 2.00000
13 -22.3492 2.00000
14 -22.2879 2.00000
15 -22.2255 2.00000
16 -22.1058 2.00000
17 -22.0904 2.00000
18 -21.9889 2.00000
19 -21.9394 2.00000
20 -21.8888 2.00000
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22 -21.8759 2.00000
23 -21.7926 2.00000
24 -21.7382 2.00000
25 -21.5060 2.00000
26 -20.2692 2.00000
27 -19.9472 2.00000
28 -19.8839 2.00000
29 -19.8778 2.00000
30 -19.7497 2.00000
31 -19.7211 2.00000
32 -19.7070 2.00000
33 -19.6896 2.00000
34 -19.6447 2.00000
35 -19.3870 2.00000
36 -18.1626 2.00000
37 -18.0998 2.00000
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39 -17.9280 2.00000
40 -17.7469 2.00000
41 -17.2835 2.00000
42 -17.1282 2.00000
43 -17.1112 2.00000
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45 -16.9011 2.00000
46 -16.8385 2.00000
47 -16.7628 2.00000
48 -16.6874 2.00000
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50 -16.4175 2.00000
51 -16.0225 2.00000
52 -15.9520 2.00000
53 -15.8564 2.00000
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55 -15.6194 2.00000
56 -15.3532 2.00000
57 -15.2725 2.00000
58 -15.2502 2.00000
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60 -15.0016 2.00000
61 -14.9800 2.00000
62 -14.7812 2.00000
63 -14.7536 2.00000
64 -14.7201 2.00000
65 -14.4186 2.00000
66 -14.3435 2.00000
67 -14.2867 2.00000
68 -14.2131 2.00000
69 -14.1964 2.00000
70 -14.1734 2.00000
71 -14.0827 2.00000
72 -14.0250 2.00000
73 -13.9853 2.00000
74 -13.9677 2.00000
75 -13.9283 2.00000
76 -13.8699 2.00000
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78 -13.6633 2.00000
79 -13.4966 2.00000
80 -13.3930 2.00000
81 -13.0390 2.00000
82 -12.9201 2.00000
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84 -12.7815 2.00000
85 -12.6596 2.00000
86 -12.5607 2.00000
87 -12.5430 2.00000
88 -12.5078 2.00000
89 -12.4452 2.00000
90 -12.2867 2.00000
91 -12.1688 2.00000
92 -11.9970 2.00000
93 -11.9625 2.00000
94 -11.7390 2.00000
95 -11.6953 2.00000
96 -11.6172 2.00000
97 -11.4628 2.00000
98 -11.4488 2.00000
99 -11.3308 2.00000
100 -11.2034 2.00000
101 -11.1573 2.00000
102 -11.0741 2.00000
103 -11.0425 2.00000
104 -10.9898 2.00000
105 -10.9695 2.00000
106 -10.8918 2.00000
107 -10.8311 2.00000
108 -10.6886 2.00000
109 -10.6498 2.00000
110 -10.5738 2.00000
111 -10.5487 2.00000
112 -10.5265 2.00000
113 -10.4221 2.00000
114 -10.3775 2.00000
115 -10.3332 2.00000
116 -10.2719 2.00000
117 -10.2643 2.00000
118 -10.2036 2.00000
119 -10.1865 2.00000
120 -10.1025 2.00000
121 -10.0609 2.00000
122 -10.0050 2.00000
123 -9.9233 2.00000
124 -9.8035 2.00000
125 -9.7126 2.00000
126 -9.5737 2.00000
127 -9.4755 2.00000
128 -9.4155 2.00000
129 -9.3339 2.00000
130 -9.2229 2.00000
131 -9.1713 2.00000
132 -9.1161 2.00000
133 -9.0943 2.00000
134 -9.0413 2.00000
135 -8.9497 2.00000
136 -8.8638 2.00000
137 -8.8159 2.00000
138 -8.8012 2.00000
139 -8.7927 2.00000
140 -8.7084 2.00000
141 -8.6949 2.00000
142 -8.4657 2.00000
143 -8.4009 2.00000
144 -8.3481 2.00000
145 -8.2820 2.00000
146 -8.1401 2.00000
147 -8.1027 2.00000
148 -8.0784 2.00000
149 -8.0125 2.00000
150 -7.8991 2.00000
151 -7.8591 2.00000
152 -7.8389 2.00000
153 -7.7941 2.00000
154 -7.7775 2.00000
155 -7.7022 2.00000
156 -7.6621 2.00000
157 -7.6186 2.00000
158 -7.5708 2.00000
159 -7.5236 2.00000
160 -7.4194 2.00000
161 -7.3915 2.00000
162 -7.3435 2.00000
163 -7.2975 2.00000
164 -7.2176 2.00000
165 -7.1947 2.00000
166 -7.1598 2.00000
167 -7.1379 2.00000
168 -7.1232 2.00000
169 -7.1141 2.00000
170 -7.0980 2.00000
171 -7.0546 2.00000
172 -7.0318 2.00000
173 -7.0183 2.00000
174 -6.9976 2.00000
175 -6.9628 2.00000
176 -6.9369 2.00000
177 -6.9087 2.00000
178 -6.8851 2.00000
179 -6.8524 2.00000
180 -6.8193 2.00000
181 -6.8126 2.00000
182 -6.7932 2.00000
183 -6.7464 2.00000
184 -6.7380 2.00000
185 -6.6911 2.00000
186 -6.6867 2.00000
187 -6.6595 2.00000
188 -6.6387 2.00000
189 -6.5901 2.00000
190 -6.5701 2.00000
191 -6.5243 2.00000
192 -6.4781 2.00000
193 -6.4594 2.00000
194 -6.4425 2.00000
195 -6.3985 2.00000
196 -6.3815 2.00000
197 -6.3771 2.00000
198 -6.3538 2.00000
199 -6.3354 2.00000
200 -6.2931 2.00000
201 -6.2666 2.00000
202 -6.2260 2.00000
203 -6.1956 2.00000
204 -6.1820 2.00000
205 -6.1466 2.00000
206 -6.1257 2.00000
207 -6.1050 2.00000
208 -6.0950 2.00000
209 -6.0475 2.00000
210 -6.0230 2.00000
211 -6.0042 2.00000
212 -5.9928 2.00000
213 -5.9503 2.00000
214 -5.9426 2.00000
215 -5.9154 2.00000
216 -5.9039 2.00000
217 -5.8911 2.00000
218 -5.8686 2.00000
219 -5.8475 2.00000
220 -5.8263 2.00000
221 -5.7957 2.00000
222 -5.7682 2.00000
223 -5.7523 2.00000
224 -5.7127 2.00000
225 -5.6925 2.00000
226 -5.6790 2.00000
227 -5.6364 2.00000
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229 -5.5756 2.00000
230 -5.5523 2.00000
231 -5.5301 2.00000
232 -5.5233 2.00000
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234 -5.4590 2.00000
235 -5.4480 2.00000
236 -5.4012 2.00000
237 -5.3800 2.00000
238 -5.3572 2.00000
239 -5.3300 2.00000
240 -5.3048 2.00000
241 -5.2840 2.00000
242 -5.2554 2.00000
243 -5.2437 2.00000
244 -5.2099 2.00000
245 -5.1980 2.00000
246 -5.1806 2.00000
247 -5.1158 2.00000
248 -5.1022 2.00000
249 -5.0912 2.00000
250 -5.0751 2.00000
251 -5.0559 2.00000
252 -5.0116 2.00000
253 -4.9792 2.00000
254 -4.9634 2.00000
255 -4.9376 2.00000
256 -4.9205 2.00000
257 -4.8544 2.00000
258 -4.8417 2.00000
259 -4.8159 2.00000
260 -4.7801 2.00000
261 -4.7671 2.00000
262 -4.7396 2.00000
263 -4.6938 2.00000
264 -4.6402 2.00000
265 -4.6319 2.00000
266 -4.5636 2.00000
267 -4.4883 2.00000
268 -4.3962 2.00000
269 -4.3515 2.00000
270 -4.3184 2.00000
271 -4.2933 2.00000
272 -4.1478 2.00000
273 -4.1394 2.00000
274 -4.1118 2.00000
275 -4.0820 2.00000
276 -3.9889 2.00000
277 -3.9873 2.00000
278 -3.8643 2.00000
279 -3.8101 2.00000
280 -3.7240 2.00000
281 -3.6059 2.00000
282 -3.5604 2.00000
283 -3.4533 2.00000
284 -3.4449 2.00000
285 -3.4342 2.00000
286 -3.4116 2.00000
287 -3.2819 2.00000
288 -3.1347 2.00000
289 -3.0601 2.00000
290 -2.9885 2.00000
291 -2.9342 2.00000
292 -2.9054 2.00000
293 -2.8720 2.00000
294 -2.8678 2.00000
295 -2.8478 2.00000
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298 -2.7561 2.00000
299 -2.7409 2.00000
300 -2.6820 2.00000
301 -2.6329 2.00000
302 -2.6274 2.00000
303 -2.6010 2.00000
304 -2.5604 2.00000
305 -2.5151 2.00000
306 -2.4955 2.00000
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309 -2.3808 2.00000
310 -2.3742 2.00000
311 -2.3578 2.00000
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313 -2.3014 2.00000
314 -2.2928 2.00000
315 -2.2364 2.00000
316 -2.2214 2.00000
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342 -0.8928 2.00388
343 -0.7244 2.05174
344 -0.6582 2.07083
345 -0.5722 1.96847
346 -0.5525 1.90508
347 0.4871 -0.00000
348 0.5900 -0.00000
349 0.7899 -0.00000
350 0.8479 -0.00000
351 1.0283 -0.00000
352 1.1491 -0.00000
353 1.6023 -0.00000
354 1.6194 -0.00000
355 1.7710 -0.00000
356 1.7932 -0.00000
357 1.8427 -0.00000
358 1.9121 -0.00000
359 1.9275 -0.00000
360 2.1169 -0.00000
361 2.1772 -0.00000
362 2.6830 -0.00000
363 2.9149 -0.00000
364 3.0120 -0.00000
365 3.0252 -0.00000
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368 3.1926 -0.00000
369 3.2209 -0.00000
370 3.3000 -0.00000
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372 3.3524 -0.00000
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375 3.5458 -0.00000
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379 3.6856 -0.00000
380 3.7683 -0.00000
381 3.8043 -0.00000
382 3.9755 -0.00000
383 4.0714 -0.00000
384 4.1705 -0.00000
385 4.3974 -0.00000
386 4.5619 -0.00000
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390 4.6652 -0.00000
391 4.7198 -0.00000
392 4.7541 -0.00000
393 4.7974 -0.00000
394 4.8169 -0.00000
395 4.8640 -0.00000
396 4.9341 0.00000
397 4.9490 0.00000
398 4.9828 0.00000
399 5.0033 0.00000
400 5.0251 0.00000
401 5.0400 0.00000
402 5.0901 0.00000
403 5.0999 0.00000
404 5.1322 0.00000
405 5.2171 0.00000
406 5.2452 0.00000
407 5.3683 0.00000
408 5.4125 0.00000
409 5.4623 0.00000
410 5.5289 0.00000
411 5.5997 0.00000
412 5.6631 0.00000
413 5.7006 0.00000
414 5.7931 0.00000
415 5.8700 0.00000
416 5.9390 0.00000
417 5.9799 0.00000
418 6.0746 0.00000
419 6.1449 0.00000
420 6.1699 0.00000
421 6.2128 0.00000
422 6.2738 0.00000
423 6.3210 0.00000
424 6.3542 0.00000
425 6.3599 0.00000
426 6.4258 0.00000
427 6.5044 0.00000
428 6.5592 0.00000
429 6.5913 0.00000
430 6.6669 0.00000
431 6.6931 0.00000
432 6.7120 0.00000
433 6.7267 0.00000
434 6.7734 0.00000
435 6.7854 0.00000
436 6.8443 0.00000
437 6.8744 0.00000
438 6.9091 0.00000
439 6.9284 0.00000
440 6.9907 0.00000
441 6.9970 0.00000
442 7.0267 0.00000
443 7.0670 0.00000
444 7.1255 0.00000
445 7.1368 0.00000
446 7.1684 0.00000
447 7.1890 0.00000
448 7.2152 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.117 -4.353 -0.448 -0.032 -0.316 -0.105 -0.004 -0.070
-4.353 2.230 0.283 0.053 0.242 0.067 0.003 0.046
-0.448 0.283 1.884 -0.199 0.248 0.204 -0.039 0.035
-0.032 0.053 -0.199 1.399 0.208 -0.039 0.119 0.027
-0.316 0.242 0.248 0.208 1.527 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.02086 107.04421 -2935.48294 -191.72539 2262.28728 1131.91125
Hartree 6014.79038 9677.11994 6538.04772 -318.54217 1156.60620 216.97808
E(xc) -2772.14414 -2773.98570 -2771.59198 1.01449 5.79862 4.89539
Local -10844.71246-18506.86747-12289.77679 537.67010 -3347.98984 -1269.34375
n-local -1259.47985 -1258.17453 -1257.30095 -8.19580 0.17366 -5.19188
augment 137.12112 139.37209 140.90234 -0.37623 2.28486 0.25578
Kinetic 11609.23371 11701.49970 11657.30999 -17.51849 -82.07170 -74.92582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3977113 -18.1773902 -22.0782168 2.3265004 -2.9109221 4.5790504
in kB -13.9552480 -11.8550057 -14.3990629 1.5173067 -1.8984572 2.9863841
external PRESSURE = -13.4031055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.918E+01 0.477E+01 0.604E+02 -.862E-12 -.309E-12 0.123E-11 -.919E+01 -.481E+01 -.603E+02 -.151E-01 -.105E-01 0.481E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60415 5.98956 11.92994 -0.001202 -0.019902 0.006708
0.29850 6.68804 12.53150 0.000073 0.003326 -0.001098
0.38839 7.96249 11.95294 0.000676 -0.006697 0.003183
12.78147 8.07719 10.91893 0.012927 0.030505 -0.008806
1.31156 8.90558 12.39131 0.005748 0.001849 0.010628
2.11967 8.49107 13.44415 -0.003449 -0.000873 0.002835
2.04243 7.20777 0.46638 0.005704 0.004754 0.005647
1.13675 6.25461 0.01516 0.004352 0.005480 0.010692
2.88934 7.17665 1.68678 0.001989 0.003051 0.019866
3.01150 9.32131 0.75271 0.003784 0.006135 0.004171
3.65157 9.07194 3.12486 -0.000294 -0.004474 -0.004022
4.58842 10.09430 3.26876 -0.008276 -0.005906 0.001410
4.67728 10.80360 4.46847 -0.011129 -0.007327 0.005995
3.82419 10.47005 5.51892 0.003091 0.006498 -0.011074
2.89619 9.42864 5.38410 0.009883 0.014999 0.001952
2.80989 8.73029 4.19289 0.010812 0.025359 0.014498
4.46677 12.27120 7.04755 -0.000638 0.002485 -0.012114
5.85479 12.37484 7.08238 0.021236 0.003938 0.006876
6.43671 0.03149 7.66181 0.003328 0.000553 -0.000784
5.62737 1.03823 8.19130 -0.007459 -0.003300 -0.004150
4.23466 0.94124 8.11365 -0.010324 0.000866 -0.003823
3.66003 13.29197 7.53890 -0.002862 0.002660 0.007449
7.18015 2.06054 9.89298 -0.008580 0.013821 0.003202
7.29850 3.43061 10.46600 0.003673 -0.005578 0.003730
6.34050 4.24572 9.85493 0.006300 -0.002601 0.007006
5.65658 3.45010 8.81270 -0.000090 0.005379 0.002252
6.13574 5.57616 10.20953 0.007689 0.001090 0.000634
7.00801 6.05804 11.17775 0.008761 0.007629 0.005092
7.98614 5.25066 11.76435 0.001831 0.009707 0.002644
8.15604 3.90603 11.45254 -0.004269 0.008501 0.004137
8.83751 6.10366 12.62230 -0.003534 -0.012247 -0.009094
7.19997 7.45144 11.66506 0.010551 -0.005013 -0.007194
9.26257 8.56252 12.61618 -0.014701 -0.002997 -0.009319
10.26327 8.50513 0.05477 -0.001994 -0.006437 0.005662
11.25224 9.47946 0.08711 0.010632 -0.020365 0.021924
11.22577 10.53481 12.71729 -0.004075 0.005629 0.013969
10.19377 10.63603 11.78385 0.007857 0.008459 -0.013914
9.21426 9.64912 11.72770 0.001863 0.013079 -0.010997
12.58101 11.97391 0.43944 -0.008701 -0.019839 0.007167
0.44900 12.10555 0.81904 -0.003215 0.004760 -0.000758
0.76718 12.50090 2.12516 -0.010090 0.005316 0.013876
13.20683 12.79911 3.02023 0.003192 0.006128 0.022560
11.87355 12.77297 2.58485 0.016755 0.003771 0.011057
11.55633 12.34730 1.31059 0.013456 0.014217 0.022886
12.55142 12.32239 5.32068 0.014462 0.020678 0.003504
12.60688 13.03607 6.60482 -0.001069 -0.006554 -0.013968
0.19038 0.48492 6.53933 -0.003454 -0.007223 -0.008670
0.67220 0.53786 5.11194 -0.020222 -0.022780 -0.002734
0.61169 1.17167 7.67657 -0.002102 0.000815 0.000440
13.31764 0.96583 8.82987 -0.011710 0.002374 0.016837
12.15397 0.20147 8.80712 -0.011019 0.004960 0.014544
11.78766 12.89265 7.71453 0.001431 0.008224 0.001501
11.45945 0.30788 10.10594 0.004266 0.005432 0.008392
0.04840 1.49420 10.24690 -0.007722 -0.006577 0.006100
11.92486 1.47482 12.27160 0.008949 -0.008008 -0.023438
10.57577 1.48659 12.67592 0.000921 -0.003782 -0.016726
10.21114 1.92924 0.40950 0.004347 0.000038 -0.002416
11.18093 2.39353 1.30015 -0.012921 0.002844 -0.016165
12.52543 2.35983 0.92071 -0.007479 -0.001879 0.006722
12.89862 1.89310 13.19976 -0.012259 0.002755 0.003368
9.78796 3.38407 3.07348 0.010504 -0.007412 -0.014822
8.83704 4.03160 2.27784 -0.028475 0.021735 -0.036492
7.77095 4.71465 2.87202 -0.003419 0.003071 -0.002037
7.64352 4.75648 4.25929 -0.008501 0.008312 0.003856
8.59057 4.09274 5.05277 0.005567 -0.003662 0.014948
9.65072 3.40681 4.47059 0.009929 -0.004164 -0.002676
5.40825 5.37842 5.43614 0.027726 0.050876 0.020450
5.13461 6.51858 6.38807 0.000389 -0.012669 -0.007929
6.24401 7.37250 6.37818 -0.001186 -0.016618 -0.013722
7.18517 6.88585 5.34508 -0.011558 0.001635 0.013453
6.39140 8.45165 7.24728 -0.004800 -0.010321 -0.008742
5.32312 8.65895 8.10845 -0.007722 0.004099 0.000159
4.16847 7.87462 8.06844 -0.006705 0.000966 0.004350
4.04244 6.77142 7.22012 0.004973 0.000163 -0.007864
3.16758 8.49814 8.98252 -0.001700 -0.005901 -0.002487
5.12628 9.75735 9.08611 -0.014440 -0.004269 0.000273
3.06367 10.78754 10.06260 -0.003893 -0.003682 -0.006275
1.69937 10.94281 9.79328 -0.002249 -0.009114 -0.008998
1.02981 12.11201 10.14586 0.000528 -0.010783 -0.007305
1.73303 13.19210 10.68624 -0.004521 -0.002900 -0.008861
3.06207 12.99294 11.07572 -0.002555 0.002648 -0.002681
3.72032 11.79590 10.79040 -0.001042 -0.003772 -0.006570
1.49418 3.64679 10.09972 -0.039824 -0.001325 -0.044767
0.09338 3.06988 10.24983 -0.018739 -0.019247 0.046178
12.56659 3.59538 9.26205 0.022957 0.018449 -0.018511
12.96615 4.30778 8.18225 -0.005975 -0.005988 -0.006152
0.90524 4.53030 7.90563 0.003818 -0.017390 0.021552
1.86034 4.18786 8.80061 0.012109 0.016569 -0.041452
11.08042 5.87538 7.96665 0.020991 0.013898 -0.009911
10.87200 6.99827 7.04643 -0.003662 0.004367 0.001472
11.51672 6.70941 5.83434 -0.005184 0.006359 0.009051
12.30519 5.46502 6.02526 0.024822 -0.030167 -0.003817
11.39082 7.53361 4.71810 -0.005396 0.007627 -0.000469
10.63205 8.68124 4.93011 0.003549 -0.007259 0.009297
10.10944 9.01638 6.18116 -0.002730 0.000711 0.015220
10.18809 8.18189 7.28433 0.004470 -0.002190 -0.002038
9.33286 10.26566 6.05494 0.012173 -0.021137 -0.010352
10.10005 9.66428 3.94928 0.006212 -0.012635 0.021769
8.61356 11.69425 4.16893 0.008827 -0.002486 -0.003479
7.82313 11.58209 3.02079 -0.003127 0.001668 -0.000720
7.03140 12.65423 2.60679 -0.007680 -0.022861 -0.017635
7.03215 0.37096 3.35265 -0.014919 0.015749 -0.013845
7.86664 0.49656 4.46892 -0.012092 0.009200 -0.006688
8.65763 12.90590 4.87132 0.008907 0.006712 0.010562
5.58445 1.72803 1.95047 0.010342 -0.011422 -0.015559
4.39532 2.45636 2.05500 0.021043 -0.002975 0.014780
3.75324 2.86828 0.89009 0.004722 -0.002592 0.005895
4.27823 2.54871 13.17227 -0.011666 0.001933 -0.012989
5.46301 1.81613 13.09163 -0.004132 -0.001472 -0.008657
6.13577 1.41109 0.70601 -0.017120 0.017349 0.013411
12.06778 6.88225 11.01198 -0.002609 -0.009894 0.000905
3.38439 8.49722 1.85029 0.007777 -0.017583 -0.010256
6.18740 2.14874 8.88107 0.001649 -0.002381 0.002756
8.40179 7.44204 12.41993 0.009189 0.001182 -0.000532
13.38290 13.01913 4.42258 -0.005079 -0.003239 -0.000487
12.28224 1.05642 10.95047 0.000462 -0.007149 -0.008197
6.71886 5.63333 4.92344 0.009986 -0.016162 -0.009385
3.76864 9.66534 9.52110 -0.002891 0.007782 0.001648
12.04901 5.03753 7.37425 -0.027509 0.021768 0.002236
9.30859 10.57657 4.69104 -0.007772 0.006760 0.001975
3.78580 11.09806 6.74012 -0.005181 -0.005692 0.007055
12.17708 4.86771 12.17341 0.017929 0.021362 -0.000203
12.54027 8.98319 10.13331 -0.002448 -0.015652 0.008123
3.09139 6.24321 2.44856 -0.003330 0.020939 0.005605
3.32463 10.49318 0.61204 -0.014753 -0.015058 -0.004367
12.25465 11.48080 12.71965 0.014157 0.007669 0.002079
7.76087 1.04504 10.23475 -0.005181 0.002640 0.007588
4.80345 3.82996 8.02215 -0.003278 -0.012788 -0.012658
9.75321 5.74020 13.34282 0.002771 0.012181 0.004144
6.48769 8.42177 11.45466 0.010849 -0.008617 -0.005014
10.93245 2.76568 2.61625 -0.001542 0.004896 -0.008943
11.94352 11.28826 5.07956 -0.012666 -0.000680 0.004759
1.50344 1.27172 4.61060 0.013404 0.009049 -0.001969
10.35155 13.31339 10.35883 0.003781 0.001190 -0.008313
2.25776 3.71815 11.06832 0.033081 -0.010198 0.041313
1.23368 1.01225 10.88592 0.000968 0.002529 0.000126
4.70735 4.43185 5.14746 -0.020880 -0.038781 -0.016175
8.17785 7.44801 4.90382 0.005193 -0.001124 -0.008014
2.03025 8.09553 9.19826 0.000806 0.002557 0.001078
5.93958 10.59519 9.42909 -0.000591 0.009038 -0.003938
6.20564 1.44376 3.15401 0.008312 -0.009002 0.007162
10.52980 5.67507 9.04790 0.009499 -0.006519 0.002912
13.05654 4.89859 5.25002 -0.045793 0.036485 0.035986
8.77774 10.88591 6.95873 0.007175 -0.011304 -0.008559
10.24509 9.68045 2.74208 -0.006107 0.010518 -0.023875
1.35665 9.91302 11.98305 -0.003927 -0.004806 -0.005455
1.03901 5.26763 0.46766 0.006969 -0.001500 0.012956
5.22632 10.36596 2.43051 -0.008622 -0.003084 -0.009573
5.38857 11.62187 4.56371 0.004352 0.002982 0.001651
2.22051 9.20685 6.21005 -0.007772 0.004790 0.018502
2.06974 7.93832 4.08016 -0.002240 0.006438 -0.006281
6.49972 11.57076 6.73472 -0.001636 0.004377 -0.004310
7.52073 0.08747 7.74911 -0.005287 -0.002914 0.006631
3.60853 1.72180 8.53990 0.006348 -0.001305 0.007315
2.58197 13.15071 7.53239 0.009821 0.001392 -0.004494
5.37512 6.19696 9.73904 -0.001558 -0.000690 -0.012717
8.93277 3.29660 11.91483 -0.003574 0.002676 0.003973
10.28415 7.69520 0.77626 0.002413 0.007358 -0.004254
12.02753 9.43347 0.85062 -0.010110 0.003059 0.007126
10.15228 11.48328 11.10123 0.004635 -0.009903 0.011892
8.41336 9.73710 10.99381 0.020055 -0.002327 -0.001049
1.24762 11.85203 0.12202 0.008797 -0.007209 0.004951
1.81218 12.53543 2.43633 -0.021332 0.003128 0.026106
11.07251 13.06556 3.26291 0.005039 0.000381 0.015275
10.51773 12.28190 0.99179 -0.022057 -0.004903 -0.001907
1.47567 1.83331 7.64518 0.013209 0.006470 -0.001433
10.92545 12.22437 7.74520 -0.010596 -0.003208 0.004526
9.80535 1.11412 12.00307 0.009087 -0.003868 -0.016066
9.16310 1.88811 0.70453 -0.007859 -0.000393 -0.005066
13.28600 2.67526 1.63673 0.006233 0.000187 -0.000050
0.48768 1.85770 12.95019 -0.012562 -0.005192 -0.021629
8.96478 4.07011 1.19912 -0.007714 0.000147 -0.002021
7.05252 5.24904 2.24759 0.013761 -0.006789 0.010066
8.50228 4.13753 6.14113 0.007643 -0.000931 -0.012315
10.39946 2.90243 5.08453 -0.010109 0.007193 -0.021747
7.26521 9.10241 7.25536 0.005517 0.006684 -0.000376
3.14711 6.15384 7.20279 -0.001930 -0.000015 -0.000843
1.12404 10.14237 9.33500 -0.000055 0.001881 0.001225
13.43134 12.13524 9.98427 -0.004633 0.000045 -0.003618
3.59039 0.32303 11.59392 0.004746 0.000316 -0.003067
4.75949 11.67740 11.08525 0.000143 -0.005790 -0.006292
13.23017 3.36840 11.25981 0.012224 -0.005521 -0.014383
11.50937 3.42941 9.46709 0.017391 0.001098 -0.002305
1.17957 5.00481 6.96335 -0.000904 0.003590 -0.007467
2.91301 4.40338 8.62190 0.001200 -0.003259 -0.008565
11.82496 7.28229 3.74979 -0.004446 0.000925 -0.001675
9.73790 8.42963 8.24613 0.001070 -0.005750 -0.001630
7.80326 10.64347 2.46683 -0.004742 0.010585 0.007543
6.37877 12.53819 1.74228 0.009564 0.006068 0.008483
7.85051 1.43377 5.02237 0.006168 -0.013910 -0.006007
9.28631 13.00160 5.75402 0.001424 -0.004412 0.010774
4.00715 2.70536 3.04380 0.008021 -0.000638 0.002520
2.83433 3.45198 0.96826 0.009595 -0.002886 0.001172
5.88259 1.54130 12.12337 -0.007085 -0.001118 0.002212
7.07348 0.86153 0.62726 -0.019172 0.007853 0.005519
11.28731 6.62959 10.39776 -0.007252 -0.006402 -0.009943
3.75753 2.87481 12.27270 0.017124 -0.013015 0.017524
-----------------------------------------------------------------------------------
total drift: -0.021582 -0.047980 0.053822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6129830673 eV
energy without entropy= -1428.6636646526 energy(sigma->0) = -1428.62987693
d Force = 0.2713615E-03[ 0.448E-04, 0.498E-03] d Energy = 0.3121200E-03-0.408E-04
d Force =-0.1540820E+01[-0.154E+01,-0.154E+01] d Ewald =-0.1540819E+01-0.131E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5582377E-03 (-0.1550205E-01)
number of electron 692.0000037 magnetization
augmentation part 29.4978966 magnetization
free energy = -0.142861354327E+04 energy without entropy= -0.142866418962E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2650980E-03 (-0.3378478E-03)
number of electron 692.0000037 magnetization
augmentation part 29.4969966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
0.9642
free energy = -0.142861380836E+04 energy without entropy= -0.142866445705E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1688011E-04 (-0.9871308E-05)
number of electron 692.0000037 magnetization
augmentation part 29.4975269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4337
1.0044 1.8631
free energy = -0.142861379148E+04 energy without entropy= -0.142866442091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.2028268E-05 (-0.4320485E-05)
number of electron 692.0000037 magnetization
augmentation part 29.4975269 magnetization
free energy = -0.142861378946E+04 energy without entropy= -0.142866445945E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1539 2 -55.2393 3 -55.2580 4 -57.1728 5 -55.1028
6 -55.3068 7 -55.3221 8 -55.2061 9 -57.2449 10 -57.2645
11 -55.3571 12 -54.4387 13 -54.3197 14 -55.8697 15 -54.3713
16 -54.4884 17 -55.6879 18 -54.2629 19 -54.3664 20 -55.4119
21 -54.4186 22 -54.2563 23 -57.4317 24 -55.5430 25 -55.5395
26 -57.4750 27 -55.4428 28 -55.5492 29 -55.5141 30 -55.3630
31 -57.4106 32 -57.4611 33 -55.3404 34 -54.1423 35 -54.0928
36 -55.4570 37 -53.9056 38 -54.1644 39 -55.5969 40 -54.1631
41 -54.3342 42 -55.2897 43 -54.2878 44 -54.1461 45 -57.3244
46 -55.3499 47 -55.4308 48 -57.3177 49 -55.2962 50 -55.5013
51 -55.2735 52 -55.2164 53 -56.9586 54 -57.5112 55 -55.4001
56 -54.2280 57 -54.3116 58 -55.7206 59 -54.1975 60 -54.2964
61 -56.0016 62 -54.3998 63 -54.5795 64 -55.4267 65 -54.6845
66 -54.5319 67 -57.2348 68 -55.4039 69 -55.4034 70 -57.2945
71 -55.2441 72 -55.3479 73 -55.3933 74 -55.3248 75 -57.3310
76 -57.1825 77 -55.3172 78 -54.1765 79 -54.2314 80 -55.7581
81 -54.1469 82 -54.2002 83 -56.4590 84 -55.0394 85 -55.0400
86 -56.0527 87 -55.1932 88 -54.6296 89 -57.8775 90 -55.6099
91 -55.6186 92 -57.7305 93 -55.4251 94 -55.4517 95 -55.4340
96 -55.4114 97 -57.3628 98 -57.3082 99 -55.4719 100 -54.5647
101 -54.4533 102 -55.8865 103 -54.3371 104 -54.5407 105 -55.4940
106 -53.8200 107 -53.8792 108 -53.6872 109 -54.0091 110 -54.0785
111 -70.2793 112 -70.6216 113 -70.9139 114 -70.8781 115 -70.6993
116 -70.5672 117 -70.6071 118 -70.6993 119 -71.1934 120 -70.8114
121 -77.2536 122 -75.8468 123 -75.8164 124 -75.9457 125 -75.9985
126 -76.8831 127 -76.1039 128 -76.1939 129 -76.1504 130 -76.1642
131 -77.3065 132 -76.0990 133 -75.9491 134 -75.5352 135 -75.7637
136 -77.1943 137 -75.8636 138 -76.0276 139 -76.0147 140 -75.8879
141 -77.1574 142 -76.6969 143 -76.4534 144 -76.0779 145 -75.9979
146 -37.9590 147 -38.1138 148 -37.6243 149 -37.6321 150 -37.7513
151 -37.7629 152 -37.4837 153 -37.5114 154 -37.7512 155 -37.6515
156 -38.4135 157 -38.2196 158 -37.2929 159 -37.4237 160 -36.9681
161 -37.2906 162 -37.3463 163 -37.4346 164 -37.5881 165 -37.4579
166 -38.2919 167 -38.1203 168 -37.2620 169 -37.7289 170 -37.4190
171 -37.4436 172 -37.6267 173 -37.7271 174 -38.0362 175 -37.8713
176 -38.1804 177 -38.2696 178 -37.2714 179 -37.6838 180 -37.3807
181 -37.2096 182 -37.8788 183 -38.1162 184 -38.1945 185 -37.7520
186 -38.3353 187 -38.3702 188 -37.7162 189 -37.7634 190 -37.6144
191 -37.8265 192 -36.9094 193 -37.0672 194 -37.3561 195 -37.5973
196 -39.8575 197 -36.8388
E-fermi : -0.4164 XC(G=0): -7.3489 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9846 2.00000
2 -22.6624 2.00000
3 -22.6374 2.00000
4 -22.6242 2.00000
5 -22.5943 2.00000
6 -22.5765 2.00000
7 -22.5719 2.00000
8 -22.5393 2.00000
9 -22.4655 2.00000
10 -22.4419 2.00000
11 -22.4006 2.00000
12 -22.3911 2.00000
13 -22.3490 2.00000
14 -22.2905 2.00000
15 -22.2272 2.00000
16 -22.1050 2.00000
17 -22.0907 2.00000
18 -21.9863 2.00000
19 -21.9357 2.00000
20 -21.8907 2.00000
21 -21.8814 2.00000
22 -21.8683 2.00000
23 -21.7928 2.00000
24 -21.7416 2.00000
25 -21.4992 2.00000
26 -20.2720 2.00000
27 -19.9478 2.00000
28 -19.8849 2.00000
29 -19.8778 2.00000
30 -19.7524 2.00000
31 -19.7221 2.00000
32 -19.7099 2.00000
33 -19.6900 2.00000
34 -19.6456 2.00000
35 -19.3847 2.00000
36 -18.1631 2.00000
37 -18.1000 2.00000
38 -17.9597 2.00000
39 -17.9289 2.00000
40 -17.7472 2.00000
41 -17.2841 2.00000
42 -17.1277 2.00000
43 -17.1111 2.00000
44 -16.9796 2.00000
45 -16.9016 2.00000
46 -16.8393 2.00000
47 -16.7628 2.00000
48 -16.6871 2.00000
49 -16.5913 2.00000
50 -16.4171 2.00000
51 -16.0230 2.00000
52 -15.9525 2.00000
53 -15.8574 2.00000
54 -15.7502 2.00000
55 -15.6188 2.00000
56 -15.3546 2.00000
57 -15.2716 2.00000
58 -15.2500 2.00000
59 -15.0669 2.00000
60 -15.0025 2.00000
61 -14.9812 2.00000
62 -14.7821 2.00000
63 -14.7539 2.00000
64 -14.7204 2.00000
65 -14.4194 2.00000
66 -14.3444 2.00000
67 -14.2867 2.00000
68 -14.2137 2.00000
69 -14.1967 2.00000
70 -14.1739 2.00000
71 -14.0829 2.00000
72 -14.0246 2.00000
73 -13.9853 2.00000
74 -13.9677 2.00000
75 -13.9286 2.00000
76 -13.8703 2.00000
77 -13.7177 2.00000
78 -13.6624 2.00000
79 -13.4968 2.00000
80 -13.3932 2.00000
81 -13.0393 2.00000
82 -12.9201 2.00000
83 -12.8825 2.00000
84 -12.7818 2.00000
85 -12.6603 2.00000
86 -12.5599 2.00000
87 -12.5439 2.00000
88 -12.5079 2.00000
89 -12.4455 2.00000
90 -12.2866 2.00000
91 -12.1695 2.00000
92 -11.9974 2.00000
93 -11.9628 2.00000
94 -11.7378 2.00000
95 -11.6958 2.00000
96 -11.6183 2.00000
97 -11.4633 2.00000
98 -11.4492 2.00000
99 -11.3308 2.00000
100 -11.2035 2.00000
101 -11.1585 2.00000
102 -11.0746 2.00000
103 -11.0427 2.00000
104 -10.9902 2.00000
105 -10.9692 2.00000
106 -10.8924 2.00000
107 -10.8313 2.00000
108 -10.6890 2.00000
109 -10.6495 2.00000
110 -10.5742 2.00000
111 -10.5488 2.00000
112 -10.5267 2.00000
113 -10.4221 2.00000
114 -10.3773 2.00000
115 -10.3327 2.00000
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117 -10.2647 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.30920 107.44092 -2933.67923 -190.78089 2263.11764 1132.08105
Hartree 6015.17192 9677.50590 6539.19586 -317.65221 1156.98940 217.28944
E(xc) -2772.15505 -2773.99348 -2771.59809 1.01546 5.79959 4.89533
Local -10844.89284-18507.61681-12292.68308 535.78204 -3349.11687 -1269.91350
n-local -1259.47770 -1258.18587 -1257.31980 -8.18316 0.17190 -5.19358
augment 137.11955 139.36990 140.90471 -0.37624 2.28449 0.25622
Kinetic 11609.27879 11701.50331 11657.41878 -17.55236 -82.09151 -74.88953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4501592 -18.1617485 -21.9464725 2.2526403 -2.8453560 4.5254377
in kB -13.9894537 -11.8448044 -14.3131414 1.4691363 -1.8556961 2.9514187
external PRESSURE = -13.3824665 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.519E+02 -.365E+02 0.301E+02 0.566E+02 0.402E+02 -.304E+02 -.469E+01 -.362E+01 0.263E+00 -.247E-03 0.171E-03 0.210E-03
0.482E+02 0.328E+02 -.632E+01 -.528E+02 -.365E+02 0.655E+01 0.468E+01 0.362E+01 -.222E+00 0.272E-03 0.858E-04 0.120E-03
0.655E+02 0.181E+02 0.125E+02 -.697E+02 -.202E+02 -.163E+02 0.419E+01 0.217E+01 0.373E+01 0.529E-03 -.221E-04 0.221E-03
0.654E+02 0.123E+02 -.870E+01 -.709E+02 -.125E+02 0.102E+02 0.557E+01 0.246E+00 -.155E+01 0.508E-03 0.935E-04 -.218E-03
-.623E+02 -.320E+02 -.495E+02 0.663E+02 0.336E+02 0.534E+02 -.404E+01 -.165E+01 -.383E+01 0.657E-04 -.195E-04 0.150E-03
-.710E+02 -.825E+01 -.314E+02 0.768E+02 0.803E+01 0.301E+02 -.576E+01 0.219E+00 0.131E+01 -.340E-03 -.903E-04 0.176E-03
0.115E+02 -.746E+01 0.424E+02 -.108E+02 0.777E+01 -.483E+02 -.742E+00 -.308E+00 0.588E+01 0.347E-03 0.189E-03 0.200E-03
0.483E+02 -.339E+02 0.472E+02 -.521E+02 0.368E+02 -.505E+02 0.384E+01 -.282E+01 0.330E+01 0.598E-03 0.142E-03 -.166E-03
-.176E+01 0.148E+02 -.594E+02 0.131E+01 -.146E+02 0.651E+02 0.460E+00 -.215E+00 -.568E+01 0.199E-03 0.208E-03 0.334E-03
-.375E+02 0.286E+02 -.381E+02 0.414E+02 -.312E+02 0.413E+02 -.397E+01 0.266E+01 -.319E+01 0.209E-03 0.118E-03 0.736E-03
-.404E+02 -.252E+02 -.985E+01 0.451E+02 0.288E+02 0.994E+01 -.473E+01 -.360E+01 -.907E-01 0.162E-03 -.131E-03 0.119E-03
0.555E+02 0.319E+02 0.184E+02 -.603E+02 -.353E+02 -.185E+02 0.485E+01 0.338E+01 0.100E+00 -.775E-04 0.301E-03 0.183E-03
0.414E+02 0.310E+02 0.386E+02 -.447E+02 -.354E+02 -.410E+02 0.323E+01 0.444E+01 0.244E+01 0.810E-06 0.111E-03 0.151E-03
0.479E+02 0.297E+02 0.111E+02 -.538E+02 -.297E+02 -.119E+02 0.588E+01 0.333E-01 0.839E+00 -.917E-04 -.125E-03 0.331E-03
-.456E+02 -.330E+02 -.479E+02 0.484E+02 0.373E+02 0.507E+02 -.281E+01 -.426E+01 -.280E+01 0.424E-04 -.226E-04 0.237E-04
-.679E+02 -.670E+01 -.524E+02 0.736E+02 0.603E+01 0.540E+02 -.575E+01 0.664E+00 -.156E+01 0.162E-03 0.611E-04 0.186E-03
0.669E+01 -.259E+02 -.576E+02 -.841E+01 0.275E+02 0.627E+02 0.172E+01 -.165E+01 -.517E+01 -.495E-03 -.191E-03 0.118E-03
0.734E+02 0.115E+02 -.177E+00 -.791E+02 -.123E+02 0.131E+01 0.572E+01 0.797E+00 -.113E+01 -.483E-04 -.917E-04 0.112E-03
-.338E+02 -.269E+02 0.654E+02 0.354E+02 0.294E+02 -.706E+02 -.153E+01 -.247E+01 0.516E+01 -.249E-03 0.176E-03 0.220E-03
-.414E+02 -.186E+02 0.139E+02 0.472E+02 0.197E+02 -.149E+02 -.577E+01 -.111E+01 0.981E+00 -.415E-03 0.101E-03 0.934E-04
-.408E+02 0.218E+02 0.637E+02 0.431E+02 -.232E+02 -.690E+02 -.233E+01 0.137E+01 0.524E+01 0.684E-04 0.202E-03 -.657E-04
0.239E+02 -.181E+02 -.573E+02 -.263E+02 0.195E+02 0.626E+02 0.240E+01 -.139E+01 -.521E+01 0.313E-03 -.125E-03 0.670E-05
0.227E+02 0.499E+02 0.551E+02 -.227E+02 -.549E+02 -.581E+02 0.431E-01 0.503E+01 0.300E+01 0.120E-03 -.161E-03 -.496E-03
0.379E+02 0.216E+02 0.616E+02 -.414E+02 -.222E+02 -.662E+02 0.351E+01 0.636E+00 0.464E+01 0.792E-04 -.761E-03 -.487E-03
0.171E+00 -.463E+02 -.372E+02 -.286E+00 0.514E+02 0.401E+02 0.120E+00 -.506E+01 -.294E+01 0.700E-03 0.311E-03 0.869E-03
-.276E+02 -.341E+02 -.468E+02 0.309E+02 0.346E+02 0.516E+02 -.333E+01 -.502E+00 -.478E+01 0.462E-03 0.353E-04 0.905E-04
0.380E+02 -.162E+02 -.447E+02 -.401E+02 0.175E+02 0.500E+02 0.209E+01 -.137E+01 -.534E+01 -.872E-03 0.473E-03 0.628E-04
0.440E+02 -.294E+02 -.178E+02 -.489E+02 0.325E+02 0.183E+02 0.483E+01 -.310E+01 -.439E+00 -.581E-03 0.162E-03 -.151E-03
-.145E+02 0.258E+02 0.251E+02 0.168E+02 -.273E+02 -.302E+02 -.222E+01 0.149E+01 0.508E+01 0.247E-03 -.111E-03 -.346E-03
-.398E+02 0.358E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.494E+01 0.291E+01 0.478E+00 0.648E-03 -.336E-03 -.845E-03
0.561E+02 0.265E+01 0.321E+02 -.616E+02 -.449E+01 -.365E+02 0.556E+01 0.184E+01 0.435E+01 -.476E-03 -.120E-03 -.253E-03
0.978E+01 -.183E+02 0.176E+02 -.127E+02 0.201E+02 -.225E+02 0.291E+01 -.183E+01 0.484E+01 -.398E-03 0.227E-03 -.681E-03
-----------------------------------------------------------------------------------------------
0.919E+01 0.476E+01 0.603E+02 0.467E-12 0.814E-12 0.391E-12 -.919E+01 -.480E+01 -.603E+02 -.189E-01 -.470E-02 -.875E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60460 5.98929 11.93030 0.001574 0.005570 -0.003807
0.29868 6.68803 12.53186 0.002995 -0.000006 0.003173
0.38871 7.96246 11.95341 -0.005097 -0.008301 -0.001255
12.78208 8.07723 10.91939 0.004352 0.010112 -0.003558
1.31165 8.90569 12.39146 0.009064 0.002504 0.013787
2.11941 8.49110 13.44442 0.002615 0.000612 0.007060
2.04210 7.20784 0.46671 0.013127 0.009528 0.011160
1.13671 6.25448 0.01565 0.003034 0.003414 0.009219
2.88903 7.17701 1.68725 -0.001798 0.004000 0.012987
3.01133 9.32144 0.75306 -0.003595 -0.008177 -0.000304
3.65130 9.07249 3.12500 0.003366 -0.007071 -0.014058
4.58827 10.09461 3.26841 -0.010522 -0.007570 0.006425
4.67710 10.80365 4.46821 0.001867 0.003256 0.002092
3.82413 10.47030 5.51855 -0.002468 0.004762 -0.000121
2.89598 9.42892 5.38409 0.007118 0.016528 0.011247
2.80979 8.73088 4.19288 -0.001283 0.014338 0.016728
4.46699 12.27136 7.04733 0.002438 0.003283 -0.012088
5.85518 12.37491 7.08225 0.008251 0.008381 0.008697
6.43687 0.03148 7.66197 0.003837 0.002744 0.001538
5.62746 1.03814 8.19160 -0.011852 -0.003270 -0.006126
4.23466 0.94130 8.11374 -0.006080 0.001184 -0.002008
3.66017 13.29212 7.53879 0.000259 -0.000802 0.005525
7.17984 2.06065 9.89333 -0.006220 0.006624 0.001871
7.29841 3.43049 10.46605 0.006312 0.003914 0.009907
6.34062 4.24579 9.85489 0.005533 -0.004908 0.005861
5.65671 3.45007 8.81278 -0.006189 0.008803 -0.003310
6.13594 5.57626 10.20923 0.008767 0.005541 0.003461
7.00829 6.05815 11.17758 0.003006 0.003752 -0.001293
7.98619 5.25062 11.76426 0.000507 0.013646 0.002948
8.15596 3.90600 11.45264 -0.002797 0.001530 0.003054
8.83741 6.10368 12.62214 0.004110 -0.013926 -0.004670
7.20040 7.45155 11.66469 0.010159 -0.009032 -0.007414
9.26273 8.56253 12.61596 -0.005525 0.006144 -0.005480
10.26330 8.50518 0.05504 -0.011378 -0.013699 0.001763
11.25222 9.47940 0.08777 0.008373 -0.013673 0.015762
11.22576 10.53495 12.71794 -0.004604 0.001267 0.013727
10.19415 10.63629 11.78393 0.010923 0.005628 -0.008013
9.21470 9.64939 11.72744 -0.003484 0.002583 -0.009763
12.58087 11.97370 0.44039 0.006173 -0.013926 0.017174
0.44917 12.10544 0.82016 -0.011364 0.005186 0.001019
0.76713 12.50097 2.12648 -0.018861 0.002538 -0.001943
13.20653 12.79922 3.02111 0.011427 0.005389 0.017542
11.87347 12.77300 2.58588 0.011364 0.003868 0.007052
11.55633 12.34731 1.31173 0.002122 0.011122 0.010069
12.55121 12.32287 5.32108 0.002869 0.005211 0.000425
12.60648 13.03621 6.60498 0.006298 0.001413 -0.010913
0.19006 0.48511 6.53962 -0.003252 -0.010180 -0.011461
0.67191 0.53765 5.11223 -0.002718 -0.003508 -0.002137
0.61175 1.17184 7.67669 -0.000702 0.000095 -0.003485
13.31760 0.96592 8.82981 -0.015681 0.000604 0.014205
12.15375 0.20156 8.80695 -0.002687 0.010336 0.018584
11.78734 12.89274 7.71456 -0.012847 -0.002543 0.003513
11.45957 0.30805 10.10581 0.000001 -0.000980 -0.000181
0.04842 1.49414 10.24664 -0.006456 -0.007158 0.009531
11.92473 1.47480 12.27080 0.006325 -0.007680 -0.018507
10.57556 1.48639 12.67484 0.005703 0.002223 0.000952
10.21108 1.92911 0.40870 0.003469 -0.003373 -0.011631
11.18074 2.39345 1.29948 -0.012409 0.002141 -0.023589
12.52527 2.35963 0.92006 -0.001439 -0.002852 0.000722
12.89850 1.89299 13.19880 -0.017801 0.005974 0.018788
9.78767 3.38425 3.07256 0.000668 -0.002846 -0.015990
8.83649 4.03197 2.27688 -0.018639 0.014705 -0.022286
7.77078 4.71489 2.87176 -0.009034 0.008009 0.002455
7.64364 4.75672 4.25922 0.004727 -0.006628 0.004057
8.59095 4.09264 5.05275 -0.000714 0.001985 0.004619
9.65090 3.40681 4.46990 0.006264 -0.001975 -0.004394
5.40857 5.37867 5.43635 -0.003359 0.005184 0.004691
5.13444 6.51847 6.38810 0.008132 -0.010240 -0.009934
6.24395 7.37230 6.37813 -0.007739 -0.014139 -0.006810
7.18497 6.88574 5.34542 0.006686 0.007223 0.000991
6.39123 8.45153 7.24710 0.004401 -0.001154 -0.006858
5.32288 8.65900 8.10815 -0.008502 0.000979 -0.001746
4.16818 7.87458 8.06821 0.001477 0.003312 0.002596
4.04223 6.77136 7.22001 0.001092 -0.003552 -0.008411
3.16758 8.49803 8.98223 -0.005309 -0.004994 -0.000342
5.12602 9.75744 9.08565 -0.007433 -0.000433 0.001729
3.06346 10.78739 10.06213 -0.004663 -0.004935 -0.005634
1.69914 10.94249 9.79287 0.000349 -0.003452 -0.006120
1.02970 12.11170 10.14540 0.000446 -0.005480 -0.004652
1.73306 13.19188 10.68570 -0.004113 -0.002937 -0.008499
3.06211 12.99280 11.07530 -0.000818 -0.002699 -0.003647
3.72030 11.79553 10.78992 -0.005443 0.005836 -0.003142
1.49411 3.64672 10.09903 -0.016368 -0.005243 -0.017726
0.09325 3.06958 10.25009 -0.004624 -0.010081 0.008943
12.56689 3.59543 9.26167 0.013685 0.009265 -0.003422
12.96643 4.30772 8.18203 -0.008145 -0.005201 -0.003080
0.90544 4.53014 7.90541 -0.000042 -0.007458 0.002334
1.86068 4.18783 8.79985 0.004031 0.007995 -0.019935
11.08077 5.87565 7.96680 0.011296 0.016894 0.007454
10.87198 6.99864 7.04655 -0.000408 -0.003488 0.009775
11.51664 6.70956 5.83477 0.002883 0.004029 -0.010452
12.30531 5.46467 6.02584 -0.010671 0.005514 0.012709
11.39077 7.53358 4.71798 -0.001013 -0.006477 0.012254
10.63203 8.68097 4.93032 0.001361 0.001921 -0.001013
10.10934 9.01639 6.18106 -0.001043 -0.004788 0.026562
10.18800 8.18216 7.28450 0.000927 0.000868 -0.001916
9.33297 10.26546 6.05453 0.002927 -0.010520 -0.001922
10.10002 9.66419 3.94971 0.007552 -0.011943 -0.002358
8.61335 11.69429 4.16890 0.011666 0.007572 0.003122
7.82291 11.58212 3.02070 0.003747 -0.007966 0.003216
7.03131 12.65395 2.60639 -0.004403 -0.011970 -0.008923
7.03226 0.37073 3.35238 -0.013586 0.019106 -0.010774
7.86659 0.49674 4.46878 -0.004804 -0.006683 -0.005967
8.65769 12.90608 4.87168 0.002807 0.005389 0.003036
5.58471 1.72802 1.95050 0.001025 -0.006086 -0.001793
4.39557 2.45637 2.05551 0.015732 0.000554 0.002679
3.75335 2.86817 0.89028 0.013913 -0.007023 0.013921
4.27816 2.54848 13.17225 -0.005961 -0.001989 0.005389
5.46294 1.81582 13.09153 -0.010971 0.004525 0.000082
6.13546 1.41116 0.70613 -0.001691 0.007803 0.003548
12.06813 6.88199 11.01229 0.000088 -0.002695 -0.001729
3.38414 8.49755 1.85056 0.007652 -0.020874 -0.008159
6.18730 2.14869 8.88138 0.000741 -0.001549 0.001592
8.40208 7.44214 12.41964 0.007424 -0.000447 -0.001696
13.38268 13.01938 4.42297 -0.005886 -0.005138 0.007648
12.28226 1.05639 10.95012 0.003639 -0.007713 -0.010346
6.71910 5.63301 4.92356 0.001964 -0.001223 -0.000320
3.76843 9.66542 9.52064 0.001146 0.003655 0.000182
12.04904 5.03762 7.37452 -0.025698 0.019227 0.007362
9.30842 10.57665 4.69084 -0.002864 -0.002051 0.005572
3.78581 11.09832 6.73980 -0.002255 -0.003671 0.006600
12.17777 4.86769 12.17363 0.008797 -0.003633 0.005808
12.54091 8.98309 10.13394 -0.005120 -0.003379 -0.002072
3.09076 6.24365 2.44906 -0.000434 0.015893 0.010201
3.32432 10.49312 0.61227 -0.009750 0.001153 -0.006231
12.25460 11.48089 12.72063 0.014574 0.007624 -0.000497
7.76037 1.04506 10.23518 -0.003265 0.001368 0.008824
4.80365 3.83001 8.02207 0.000734 -0.014682 -0.008515
9.75299 5.74009 13.34282 0.001457 0.013401 0.002538
6.48809 8.42170 11.45408 0.008058 -0.002233 -0.005520
10.93190 2.76578 2.61527 0.004210 0.003365 -0.003790
11.94289 11.28875 5.08007 -0.005572 0.007609 0.004881
1.50364 1.27166 4.61125 0.000405 -0.003248 0.002476
10.35169 13.31333 10.35834 0.001007 0.001699 -0.003837
2.25819 3.71745 11.06791 0.012090 -0.008702 0.011996
1.23388 1.01217 10.88530 -0.000692 0.000148 0.001339
4.70706 4.43178 5.14753 0.007172 -0.002407 -0.005875
8.17760 7.44836 4.90404 -0.006031 -0.008782 -0.003145
2.03040 8.09518 9.19816 -0.002835 0.002698 0.002488
5.93964 10.59521 9.42844 -0.007708 0.004279 -0.004779
6.20615 1.44380 3.15403 0.005278 -0.009704 -0.000271
10.53028 5.67572 9.04843 0.015658 -0.005903 -0.012050
13.05611 4.89838 5.25101 -0.013236 0.012881 0.001675
8.77776 10.88578 6.95827 0.007639 -0.012202 -0.006319
10.24519 9.68022 2.74235 -0.006385 0.009365 -0.013016
1.35705 9.91310 11.98318 -0.005111 -0.004809 -0.006310
1.03916 5.26741 0.46827 0.006582 0.001976 0.010918
5.22603 10.36609 2.43012 -0.006545 -0.002244 -0.011187
5.38906 11.62163 4.56330 -0.001264 -0.000613 0.003198
2.22032 9.20675 6.21036 -0.001099 0.008373 0.010502
2.06945 7.93882 4.08014 0.002575 0.010729 -0.006340
6.50011 11.57111 6.73455 0.001569 -0.000609 -0.006131
7.52087 0.08736 7.74974 -0.005361 -0.002440 0.005965
3.60847 1.72166 8.54038 0.007557 -0.001918 0.006190
2.58218 13.15076 7.53225 0.007717 0.001063 -0.004722
5.37534 6.19720 9.73858 0.001776 -0.003602 -0.010715
8.93261 3.29635 11.91506 -0.006061 0.005377 0.002688
10.28393 7.69484 0.77633 0.002580 0.012026 -0.007325
12.02729 9.43345 0.85146 -0.009482 0.003185 0.007397
10.15294 11.48346 11.10127 0.005095 -0.008819 0.011857
8.41403 9.73702 10.99301 0.024144 -0.001636 0.003095
1.24820 11.85218 0.12337 0.005057 -0.007345 0.005774
1.81191 12.53551 2.43753 -0.014390 0.003985 0.029673
11.07227 13.06557 3.26369 0.004743 0.001265 0.017135
10.51744 12.28218 0.99266 -0.011777 -0.004802 0.001768
1.47605 1.83325 7.64494 0.009331 0.004208 0.000039
10.92488 12.22416 7.74530 -0.000647 0.004945 0.004421
9.80518 1.11364 12.00234 0.006475 -0.004567 -0.019292
9.16294 1.88778 0.70340 -0.007286 0.000546 -0.003221
13.28634 2.67483 1.63588 0.001046 -0.000505 -0.001761
0.48759 1.85757 12.94940 -0.012671 -0.005356 -0.022142
8.96394 4.07052 1.19818 -0.007419 -0.000186 -0.003142
7.05205 5.24961 2.24774 0.016108 -0.009068 0.012079
8.50284 4.13733 6.14129 0.008153 -0.001387 -0.018093
10.39982 2.90229 5.08363 -0.010995 0.007730 -0.024206
7.26531 9.10252 7.25519 -0.003628 -0.000045 -0.000301
3.14684 6.15371 7.20268 0.000633 0.001617 -0.000919
1.12386 10.14205 9.33492 -0.002682 -0.002174 -0.001484
13.43117 12.13504 9.98393 -0.003595 0.000069 -0.003480
3.59058 0.32282 11.59366 0.002450 -0.001896 -0.005039
4.75943 11.67699 11.08485 0.000388 -0.006426 -0.006738
13.23038 3.36855 11.25926 0.006111 -0.002060 0.004334
11.50958 3.42961 9.46700 0.020163 0.002687 -0.004882
1.17955 5.00480 6.96296 -0.001636 0.001496 -0.003512
2.91316 4.40330 8.62136 0.008337 -0.002366 -0.009880
11.82495 7.28172 3.74974 -0.006457 0.003550 0.000671
9.73754 8.42975 8.24633 0.002998 -0.005730 -0.004948
7.80312 10.64314 2.46726 -0.004774 0.012490 0.007155
6.37903 12.53795 1.74197 0.003543 0.005384 0.001634
7.85039 1.43397 5.02193 0.005251 -0.010093 -0.004311
9.28613 13.00185 5.75480 -0.002169 -0.006083 0.003642
4.00745 2.70557 3.04443 0.010013 -0.001742 -0.001992
2.83479 3.45215 0.96879 0.005477 -0.001447 -0.000328
5.88264 1.54117 12.12352 -0.004706 -0.003731 -0.003711
7.07326 0.86145 0.62739 -0.022236 0.010249 0.005660
11.28782 6.62919 10.39767 -0.002469 -0.004384 -0.005879
3.75745 2.87450 12.27322 0.010059 -0.008400 0.004307
-----------------------------------------------------------------------------------
total drift: -0.021686 -0.044576 0.047748
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6137894550 eV
energy without entropy= -1428.6644594473 energy(sigma->0) = -1428.63067945
d Force = 0.7615881E-03[ 0.518E-03, 0.100E-02] d Energy = 0.8063877E-03-0.448E-04
d Force =-0.1912095E+01[-0.191E+01,-0.191E+01] d Ewald =-0.1912095E+01-0.239E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000806 1 .order -0.000762 -0.001005 -0.000518
(g-gl).g = 0.361E-02 g.g = 0.360E-02 gl.gl = 0.384E-02
g(Force) = 0.360E-02 g(Stress)= 0.000E+00 ortho = 0.184E-03
gamma = 0.94048
trial = 0.26669
opt step = 0.41875 (harmonic = 0.55060) maximal distance =0.00212336
next E = -1428.613945 (d E = -0.00096)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1652331E-03 (-0.5051099E-02)
number of electron 692.0000037 magnetization
augmentation part 29.4979166 magnetization
free energy = -0.142861395672E+04 energy without entropy= -0.142866460412E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.8736573E-04 (-0.1107166E-03)
number of electron 692.0000037 magnetization
augmentation part 29.4973679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
0.9701
free energy = -0.142861404408E+04 energy without entropy= -0.142866469707E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5487884E-05 (-0.2968553E-05)
number of electron 692.0000037 magnetization
augmentation part 29.4973679 magnetization
free energy = -0.142861403859E+04 energy without entropy= -0.142866467181E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1539 2 -55.2396 3 -55.2583 4 -57.1722 5 -55.1029
6 -55.3067 7 -55.3219 8 -55.2065 9 -57.2448 10 -57.2648
11 -55.3574 12 -54.4392 13 -54.3200 14 -55.8699 15 -54.3719
16 -54.4883 17 -55.6876 18 -54.2628 19 -54.3664 20 -55.4116
21 -54.4186 22 -54.2559 23 -57.4317 24 -55.5431 25 -55.5397
26 -57.4747 27 -55.4428 28 -55.5492 29 -55.5142 30 -55.3633
31 -57.4107 32 -57.4612 33 -55.3408 34 -54.1426 35 -54.0935
36 -55.4579 37 -53.9059 38 -54.1648 39 -55.5978 40 -54.1634
41 -54.3343 42 -55.2903 43 -54.2884 44 -54.1470 45 -57.3247
46 -55.3502 47 -55.4309 48 -57.3172 49 -55.2965 50 -55.5018
51 -55.2736 52 -55.2171 53 -56.9588 54 -57.5114 55 -55.4001
56 -54.2281 57 -54.3115 58 -55.7205 59 -54.1971 60 -54.2960
61 -56.0017 62 -54.4002 63 -54.5796 64 -55.4263 65 -54.6843
66 -54.5312 67 -57.2337 68 -55.4045 69 -55.4036 70 -57.2942
71 -55.2441 72 -55.3480 73 -55.3939 74 -55.3256 75 -57.3315
76 -57.1821 77 -55.3173 78 -54.1769 79 -54.2319 80 -55.7580
81 -54.1468 82 -54.1999 83 -56.4582 84 -55.0397 85 -55.0402
86 -56.0533 87 -55.1937 88 -54.6309 89 -57.8777 90 -55.6100
91 -55.6182 92 -57.7313 93 -55.4252 94 -55.4519 95 -55.4340
96 -55.4120 97 -57.3622 98 -57.3073 99 -55.4715 100 -54.5647
101 -54.4534 102 -55.8860 103 -54.3363 104 -54.5411 105 -55.4928
106 -53.8198 107 -53.8788 108 -53.6864 109 -54.0090 110 -54.0778
111 -70.2759 112 -70.6221 113 -70.9144 114 -70.8792 115 -70.7020
116 -70.5691 117 -70.6082 118 -70.6998 119 -71.1953 120 -70.8120
121 -77.2519 122 -75.8470 123 -75.8161 124 -75.9457 125 -75.9989
126 -76.8826 127 -76.1037 128 -76.1934 129 -76.1503 130 -76.1641
131 -77.3038 132 -76.0991 133 -75.9480 134 -75.5353 135 -75.7626
136 -77.1930 137 -75.8615 138 -76.0271 139 -76.0153 140 -75.8873
141 -77.1550 142 -76.6966 143 -76.4541 144 -76.0764 145 -75.9960
146 -37.9593 147 -38.1137 148 -37.6255 149 -37.6309 150 -37.7503
151 -37.7615 152 -37.4847 153 -37.5113 154 -37.7510 155 -37.6514
156 -38.4129 157 -38.2191 158 -37.2922 159 -37.4246 160 -36.9687
161 -37.2898 162 -37.3454 163 -37.4363 164 -37.5893 165 -37.4561
166 -38.2915 167 -38.1186 168 -37.2636 169 -37.7285 170 -37.4176
171 -37.4438 172 -37.6281 173 -37.7268 174 -38.0356 175 -37.8706
176 -38.1783 177 -38.2696 178 -37.2731 179 -37.6840 180 -37.3800
181 -37.2096 182 -37.8824 183 -38.1153 184 -38.1940 185 -37.7543
186 -38.3352 187 -38.3701 188 -37.7160 189 -37.7654 190 -37.6149
191 -37.8260 192 -36.9091 193 -37.0675 194 -37.3575 195 -37.5959
196 -39.8546 197 -36.8408
E-fermi : -0.4161 XC(G=0): -7.3489 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6620 2.00000
3 -22.6364 2.00000
4 -22.6239 2.00000
5 -22.5941 2.00000
6 -22.5768 2.00000
7 -22.5706 2.00000
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9 -22.4688 2.00000
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168 -7.1237 2.00000
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212 -5.9921 2.00000
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216 -5.9043 2.00000
217 -5.8909 2.00000
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258 -4.8415 2.00000
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261 -4.7675 2.00000
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268 -4.3963 2.00000
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270 -4.3188 2.00000
271 -4.2936 2.00000
272 -4.1476 2.00000
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275 -4.0821 2.00000
276 -3.9904 2.00000
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279 -3.8102 2.00000
280 -3.7242 2.00000
281 -3.6061 2.00000
282 -3.5602 2.00000
283 -3.4542 2.00000
284 -3.4454 2.00000
285 -3.4333 2.00000
286 -3.4119 2.00000
287 -3.2828 2.00000
288 -3.1363 2.00000
289 -3.0596 2.00000
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339 -1.3956 2.00000
340 -1.3188 2.00000
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342 -0.8925 2.00386
343 -0.7241 2.05168
344 -0.6574 2.07081
345 -0.5712 1.96698
346 -0.5524 1.90667
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348 0.5898 -0.00000
349 0.7895 -0.00000
350 0.8482 -0.00000
351 1.0272 -0.00000
352 1.1481 -0.00000
353 1.6015 -0.00000
354 1.6189 -0.00000
355 1.7702 -0.00000
356 1.7929 -0.00000
357 1.8436 -0.00000
358 1.9122 -0.00000
359 1.9283 -0.00000
360 2.1163 -0.00000
361 2.1784 -0.00000
362 2.6824 -0.00000
363 2.9146 -0.00000
364 3.0114 -0.00000
365 3.0250 -0.00000
366 3.0745 -0.00000
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370 3.2993 -0.00000
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372 3.3521 -0.00000
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380 3.7677 -0.00000
381 3.8043 -0.00000
382 3.9759 -0.00000
383 4.0712 -0.00000
384 4.1700 -0.00000
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386 4.5625 -0.00000
387 4.5923 -0.00000
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391 4.7196 -0.00000
392 4.7549 -0.00000
393 4.7977 -0.00000
394 4.8173 -0.00000
395 4.8640 -0.00000
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397 4.9494 0.00000
398 4.9832 0.00000
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400 5.0257 0.00000
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402 5.0902 0.00000
403 5.1000 0.00000
404 5.1328 0.00000
405 5.2175 0.00000
406 5.2453 0.00000
407 5.3683 0.00000
408 5.4123 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.005 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.451 -0.031 -0.317 -0.105 -0.004 -0.070
-4.358 2.233 0.285 0.052 0.242 0.067 0.003 0.046
-0.451 0.285 1.885 -0.199 0.248 0.204 -0.039 0.035
-0.031 0.052 -0.199 1.399 0.208 -0.039 0.119 0.027
-0.317 0.242 0.248 0.208 1.527 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.47311 107.66734 -2932.65076 -190.24217 2263.59161 1132.17770
Hartree 6015.36392 9677.71434 6539.86024 -317.11011 1157.22079 217.47601
E(xc) -2772.16213 -2773.99883 -2771.60240 1.01606 5.80014 4.89534
Local -10844.97902-18508.05046-12294.37166 534.66902 -3349.77596 -1270.25022
n-local -1259.46932 -1258.18621 -1257.32893 -8.17423 0.17257 -5.19334
augment 137.11388 139.36429 140.90186 -0.37679 2.28434 0.25672
Kinetic 11609.28940 11701.49333 11657.46325 -17.57650 -82.10170 -74.86983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5020026 -18.1818257 -21.9140168 2.2052998 -2.8082101 4.4923804
in kB -14.0232651 -11.8578984 -14.2919743 1.4382616 -1.8314701 2.9298592
external PRESSURE = -13.3910459 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.914E+01 0.477E+01 0.603E+02 -.531E-12 -.281E-12 -.277E-12 -.920E+01 -.479E+01 -.602E+02 0.347E-01 -.121E-01 -.479E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60485 5.98914 11.93050 0.003053 0.020003 -0.010022
0.29879 6.68802 12.53207 0.004455 -0.001877 0.005938
0.38890 7.96245 11.95368 -0.008036 -0.009251 -0.003806
12.78243 8.07726 10.91965 0.001231 -0.001154 0.000964
1.31171 8.90576 12.39155 0.010652 0.002064 0.016089
2.11926 8.49112 13.44458 0.005109 0.002117 0.009859
2.04191 7.20787 0.46690 0.016129 0.012499 0.015134
1.13669 6.25441 0.01593 0.001711 0.002840 0.008708
2.88884 7.17722 1.68752 -0.004726 0.004630 0.009665
3.01124 9.32152 0.75325 -0.008085 -0.015988 -0.002503
3.65114 9.07280 3.12507 0.004835 -0.008096 -0.019982
4.58819 10.09479 3.26821 -0.012696 -0.007938 0.009475
4.67700 10.80367 4.46806 0.008646 0.009020 -0.000748
3.82410 10.47045 5.51834 -0.005990 0.004081 0.005855
2.89587 9.42908 5.38409 0.005498 0.017828 0.015453
2.80973 8.73122 4.19288 -0.008260 0.008905 0.017815
4.46711 12.27145 7.04721 0.004021 0.004078 -0.012266
5.85540 12.37495 7.08218 0.001799 0.011120 0.009562
6.43696 0.03147 7.66206 0.004588 0.003445 0.003125
5.62751 1.03809 8.19177 -0.013820 -0.003752 -0.006866
4.23467 0.94133 8.11379 -0.003853 0.001201 -0.000744
3.66025 13.29221 7.53873 0.002901 -0.002732 0.004620
7.17966 2.06071 9.89352 -0.005383 0.002602 0.001524
7.29836 3.43042 10.46608 0.007663 0.009090 0.013505
6.34069 4.24583 9.85487 0.005346 -0.006193 0.005106
5.65679 3.45005 8.81283 -0.009733 0.010639 -0.006451
6.13605 5.57631 10.20907 0.010085 0.009120 0.004556
7.00845 6.05821 11.17749 0.000489 0.001743 -0.005198
7.98623 5.25060 11.76422 -0.000105 0.016016 0.002953
8.15592 3.90599 11.45270 -0.002129 -0.002475 0.002642
8.83736 6.10369 12.62205 0.008518 -0.014682 -0.002350
7.20064 7.45161 11.66448 0.010381 -0.012292 -0.008326
9.26282 8.56254 12.61583 -0.000096 0.011119 -0.003478
10.26333 8.50520 0.05520 -0.016943 -0.017450 -0.000286
11.25220 9.47936 0.08815 0.007334 -0.008853 0.012178
11.22575 10.53502 12.71831 -0.006127 -0.000943 0.013914
10.19436 10.63643 11.78398 0.013222 0.004143 -0.004162
9.21496 9.64955 11.72728 -0.006242 -0.004062 -0.009277
12.58079 11.97357 0.44093 0.014124 -0.011110 0.023472
0.44927 12.10538 0.82080 -0.017727 0.004953 0.004068
0.76709 12.50101 2.12722 -0.024608 0.000382 -0.010153
13.20636 12.79929 3.02161 0.016409 0.004773 0.015179
11.87342 12.77302 2.58647 0.008302 0.003073 0.005169
11.55633 12.34732 1.31237 -0.003614 0.007944 0.004619
12.55109 12.32314 5.32131 -0.003732 -0.003694 -0.001742
12.60626 13.03630 6.60507 0.010037 0.006271 -0.009269
0.18988 0.48522 6.53978 -0.003401 -0.012162 -0.014066
0.67174 0.53753 5.11239 0.007062 0.007360 -0.001763
0.61179 1.17193 7.67675 -0.000152 -0.000477 -0.005690
13.31757 0.96597 8.82977 -0.017852 -0.000029 0.012868
12.15362 0.20162 8.80686 0.001858 0.013767 0.020694
11.78716 12.89280 7.71458 -0.020245 -0.007573 0.004310
11.45964 0.30815 10.10574 -0.001948 -0.004223 -0.005024
0.04843 1.49410 10.24648 -0.005951 -0.007329 0.011426
11.92466 1.47479 12.27034 0.005202 -0.007283 -0.017380
10.57544 1.48628 12.67423 0.007300 0.005492 0.009780
10.21105 1.92904 0.40824 0.002849 -0.005245 -0.017984
11.18062 2.39341 1.29910 -0.012259 0.001921 -0.028269
12.52517 2.35953 0.91969 0.002234 -0.003761 -0.003319
12.89843 1.89294 13.19825 -0.021158 0.008109 0.025916
9.78751 3.38436 3.07204 -0.003483 -0.000984 -0.015712
8.83617 4.03218 2.27634 -0.016062 0.011892 -0.016106
7.77068 4.71503 2.87161 -0.012123 0.011329 0.003247
7.64370 4.75685 4.25917 0.011630 -0.014263 0.004097
8.59116 4.09258 5.05274 -0.003168 0.004896 -0.000425
9.65101 3.40680 4.46951 0.004400 -0.000492 -0.004754
5.40875 5.37882 5.43647 -0.021410 -0.020912 -0.003780
5.13434 6.51841 6.38811 0.012402 -0.008752 -0.010850
6.24392 7.37219 6.37811 -0.011418 -0.012729 -0.002767
7.18486 6.88567 5.34561 0.017784 0.010080 -0.006423
6.39114 8.45147 7.24700 0.008913 0.003824 -0.006446
5.32274 8.65903 8.10798 -0.008667 -0.001459 -0.004199
4.16802 7.87456 8.06808 0.005614 0.004888 0.001446
4.04211 6.77132 7.21994 -0.001175 -0.005437 -0.008780
3.16758 8.49797 8.98206 -0.007242 -0.004358 0.000753
5.12588 9.75749 9.08538 -0.003516 0.002789 0.002236
3.06334 10.78731 10.06186 -0.003920 -0.005115 -0.005194
1.69901 10.94231 9.79264 0.001758 -0.000986 -0.004914
1.02964 12.11153 10.14513 0.000256 -0.003257 -0.004655
1.73308 13.19176 10.68540 -0.003917 -0.002767 -0.008473
3.06213 12.99271 11.07506 0.000560 -0.005545 -0.004626
3.72029 11.79531 10.78964 -0.007794 0.010668 -0.002727
1.49407 3.64668 10.09864 -0.002916 -0.009112 -0.000978
0.09317 3.06940 10.25024 0.002757 -0.005300 -0.011288
12.56706 3.59546 9.26145 0.008774 0.004000 0.004907
12.96659 4.30769 8.18190 -0.009596 -0.005353 -0.001429
0.90555 4.53004 7.90528 -0.000792 -0.002819 -0.008357
1.86087 4.18781 8.79942 -0.000060 0.003568 -0.010639
11.08097 5.87581 7.96688 0.005876 0.018758 0.017114
10.87196 6.99885 7.04662 0.001933 -0.008487 0.013739
11.51660 6.70965 5.83502 0.007315 0.003027 -0.020806
12.30537 5.46447 6.02616 -0.030497 0.025348 0.022413
11.39073 7.53356 4.71791 0.001251 -0.013925 0.019558
10.63202 8.68082 4.93044 0.000084 0.006812 -0.006598
10.10928 9.01640 6.18100 -0.000097 -0.008175 0.032988
10.18795 8.18232 7.28460 -0.000946 0.003452 -0.002161
9.33303 10.26534 6.05429 -0.001875 -0.004958 0.002468
10.10001 9.66414 3.94995 0.008180 -0.011726 -0.015627
8.61323 11.69432 4.16889 0.013528 0.012753 0.007155
7.82278 11.58214 3.02066 0.006930 -0.013462 0.004710
7.03126 12.65378 2.60616 -0.002026 -0.006862 -0.003653
7.03232 0.37060 3.35222 -0.013105 0.021642 -0.009481
7.86656 0.49684 4.46870 -0.000082 -0.015489 -0.004855
8.65772 12.90618 4.87188 -0.000288 0.004643 -0.000448
5.58486 1.72801 1.95052 -0.004301 -0.003161 0.006923
4.39571 2.45638 2.05580 0.012802 0.003228 -0.003052
3.75342 2.86811 0.89038 0.018982 -0.009134 0.019656
4.27812 2.54835 13.17224 -0.003663 -0.004441 0.015077
5.46290 1.81565 13.09147 -0.014729 0.006861 0.004779
6.13529 1.41120 0.70620 0.006886 0.002111 -0.002958
12.06833 6.88184 11.01247 0.002614 0.000289 -0.002072
3.38399 8.49773 1.85071 0.006970 -0.022266 -0.006986
6.18724 2.14866 8.88156 0.000080 -0.001217 0.001617
8.40224 7.44220 12.41947 0.006884 -0.001586 -0.003037
13.38255 13.01952 4.42320 -0.006971 -0.005875 0.011906
12.28228 1.05637 10.94993 0.004644 -0.008260 -0.011689
6.71924 5.63283 4.92363 -0.002257 0.006749 0.005231
3.76831 9.66547 9.52038 0.002702 0.001738 -0.001176
12.04905 5.03767 7.37468 -0.024610 0.018558 0.010256
9.30833 10.57669 4.69072 0.000175 -0.007478 0.007893
3.78582 11.09846 6.73962 -0.001385 -0.002456 0.005903
12.17817 4.86768 12.17375 0.005867 -0.015750 0.009297
12.54127 8.98303 10.13430 -0.005565 0.004013 -0.007111
3.09040 6.24391 2.44935 -0.000708 0.014211 0.014424
3.32414 10.49309 0.61240 -0.008123 0.009412 -0.006687
12.25457 11.48093 12.72118 0.015361 0.008468 -0.000252
7.76009 1.04507 10.23543 -0.003341 0.000235 0.010762
4.80377 3.83005 8.02202 0.002896 -0.015615 -0.007134
9.75287 5.74003 13.34283 0.000848 0.013766 0.002226
6.48831 8.42166 11.45374 0.007540 0.001448 -0.007435
10.93158 2.76583 2.61471 0.005761 0.002939 -0.003242
11.94254 11.28903 5.08037 -0.003232 0.011918 0.005098
1.50375 1.27163 4.61162 -0.004847 -0.009093 0.004503
10.35176 13.31329 10.35807 -0.001434 0.001336 -0.002113
2.25843 3.71706 11.06768 0.003161 -0.009265 -0.002335
1.23400 1.01212 10.88495 -0.000505 -0.000900 0.001067
4.70690 4.43174 5.14757 0.021085 0.015755 -0.000421
8.17746 7.44856 4.90416 -0.012114 -0.012221 -0.000307
2.03048 8.09498 9.19811 -0.004148 0.002342 0.003149
5.93968 10.59523 9.42807 -0.011010 0.002638 -0.006334
6.20644 1.44383 3.15403 0.004494 -0.010420 -0.005031
10.53055 5.67610 9.04874 0.019992 -0.004515 -0.017718
13.05587 4.89825 5.25158 0.002574 0.000194 -0.013953
8.77776 10.88570 6.95800 0.007488 -0.012492 -0.005136
10.24525 9.68009 2.74250 -0.006152 0.008295 -0.008830
1.35728 9.91314 11.98326 -0.005722 -0.004850 -0.006698
1.03924 5.26729 0.46862 0.006372 0.004042 0.009867
5.22587 10.36617 2.42990 -0.005552 -0.001763 -0.011973
5.38933 11.62149 4.56306 -0.004484 -0.002718 0.004035
2.22022 9.20670 6.21054 0.002670 0.010476 0.005962
2.06928 7.93910 4.08013 0.005148 0.013192 -0.006378
6.50033 11.57130 6.73444 0.003500 -0.003336 -0.007142
7.52095 0.08730 7.75010 -0.005437 -0.002250 0.005689
3.60843 1.72158 8.54066 0.008294 -0.002299 0.005644
2.58231 13.15078 7.53217 0.006500 0.000894 -0.004862
5.37547 6.19734 9.73832 0.003737 -0.005197 -0.009755
8.93251 3.29621 11.91520 -0.007459 0.006853 0.002063
10.28380 7.69463 0.77637 0.002744 0.014598 -0.008875
12.02715 9.43344 0.85193 -0.009316 0.003309 0.007621
10.15331 11.48357 11.10130 0.005500 -0.008163 0.011880
8.41441 9.73698 10.99255 0.026486 -0.001289 0.005211
1.24852 11.85227 0.12414 0.003158 -0.007544 0.006320
1.81175 12.53555 2.43821 -0.010536 0.004428 0.031936
11.07213 13.06558 3.26413 0.004846 0.001579 0.018141
10.51728 12.28234 0.99315 -0.005827 -0.004844 0.004109
1.47627 1.83321 7.64480 0.007330 0.002960 0.000873
10.92455 12.22404 7.74536 0.004860 0.009543 0.004376
9.80508 1.11337 12.00192 0.005235 -0.004885 -0.021077
9.16285 1.88759 0.70276 -0.006964 0.001022 -0.002383
13.28653 2.67458 1.63540 -0.001576 -0.000848 -0.002602
0.48753 1.85750 12.94895 -0.012643 -0.005475 -0.022663
8.96346 4.07075 1.19765 -0.007528 -0.000203 -0.003502
7.05178 5.24994 2.24782 0.017613 -0.010399 0.013208
8.50317 4.13721 6.14138 0.008586 -0.001669 -0.020969
10.40002 2.90221 5.08311 -0.011189 0.007851 -0.025547
7.26537 9.10258 7.25508 -0.008603 -0.003732 -0.000276
3.14669 6.15363 7.20261 0.002196 0.002585 -0.000973
1.12375 10.14187 9.33488 -0.003993 -0.004246 -0.002889
13.43107 12.13492 9.98374 -0.002814 -0.000035 -0.003498
3.59068 0.32271 11.59352 0.001320 -0.002980 -0.006127
4.75940 11.67675 11.08462 0.000717 -0.006926 -0.007061
13.23049 3.36864 11.25895 0.002788 -0.000187 0.014821
11.50970 3.42972 9.46694 0.021738 0.003600 -0.006365
1.17954 5.00479 6.96275 -0.001890 0.000191 -0.001217
2.91324 4.40325 8.62105 0.012018 -0.002014 -0.010763
11.82495 7.28139 3.74971 -0.007568 0.004994 0.001946
9.73734 8.42982 8.24645 0.004169 -0.005724 -0.006871
7.80304 10.64295 2.46750 -0.004841 0.013595 0.006938
6.37918 12.53781 1.74179 0.000261 0.004881 -0.002199
7.85033 1.43408 5.02169 0.004827 -0.007721 -0.003225
9.28602 13.00199 5.75524 -0.004119 -0.007020 -0.000185
4.00762 2.70569 3.04479 0.011214 -0.002351 -0.004432
2.83506 3.45225 0.96910 0.003133 -0.000567 -0.001058
5.88267 1.54109 12.12361 -0.003342 -0.005272 -0.006952
7.07313 0.86140 0.62747 -0.023898 0.011558 0.005740
11.28811 6.62896 10.39761 -0.000291 -0.003560 -0.003939
3.75741 2.87433 12.27352 0.005974 -0.005806 -0.003370
-----------------------------------------------------------------------------------
total drift: -0.032367 -0.038570 0.038289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6140385942 eV
energy without entropy= -1428.6646718134 energy(sigma->0) = -1428.63091633
d Force = 0.2349070E-03[ 0.174E-03, 0.295E-03] d Energy = 0.2491392E-03-0.142E-04
d Force =-0.1091021E+01[-0.109E+01,-0.109E+01] d Ewald =-0.1091020E+01-0.741E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2743410E-03 (-0.2003696E-01)
number of electron 692.0000038 magnetization
augmentation part 29.4982922 magnetization
free energy = -0.142861376974E+04 energy without entropy= -0.142866442157E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3302230E-03 (-0.4255072E-03)
number of electron 692.0000038 magnetization
augmentation part 29.4973655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9915
0.9915
free energy = -0.142861409996E+04 energy without entropy= -0.142866471027E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2166325E-04 (-0.1295834E-04)
number of electron 692.0000038 magnetization
augmentation part 29.4979564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
0.9998 1.9160
free energy = -0.142861407830E+04 energy without entropy= -0.142866468112E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.2553090E-05 (-0.5375507E-05)
number of electron 692.0000038 magnetization
augmentation part 29.4979564 magnetization
free energy = -0.142861407575E+04 energy without entropy= -0.142866468938E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1514 2 -55.2380 3 -55.2567 4 -57.1709 5 -55.1018
6 -55.3053 7 -55.3207 8 -55.2053 9 -57.2445 10 -57.2641
11 -55.3568 12 -54.4388 13 -54.3200 14 -55.8700 15 -54.3725
16 -54.4883 17 -55.6878 18 -54.2626 19 -54.3661 20 -55.4117
21 -54.4186 22 -54.2559 23 -57.4309 24 -55.5429 25 -55.5396
26 -57.4744 27 -55.4432 28 -55.5492 29 -55.5141 30 -55.3633
31 -57.4108 32 -57.4610 33 -55.3412 34 -54.1428 35 -54.0934
36 -55.4586 37 -53.9065 38 -54.1657 39 -55.5984 40 -54.1639
41 -54.3338 42 -55.2897 43 -54.2875 44 -54.1469 45 -57.3245
46 -55.3492 47 -55.4300 48 -57.3167 49 -55.2962 50 -55.5014
51 -55.2726 52 -55.2166 53 -56.9576 54 -57.5113 55 -55.3993
56 -54.2273 57 -54.3112 58 -55.7213 59 -54.1979 60 -54.2959
61 -56.0034 62 -54.4005 63 -54.5800 64 -55.4276 65 -54.6859
66 -54.5325 67 -57.2336 68 -55.4054 69 -55.4041 70 -57.2946
71 -55.2450 72 -55.3485 73 -55.3941 74 -55.3263 75 -57.3316
76 -57.1827 77 -55.3177 78 -54.1770 79 -54.2325 80 -55.7589
81 -54.1479 82 -54.2007 83 -56.4595 84 -55.0401 85 -55.0406
86 -56.0539 87 -55.1942 88 -54.6314 89 -57.8782 90 -55.6094
91 -55.6176 92 -57.7314 93 -55.4252 94 -55.4513 95 -55.4333
96 -55.4116 97 -57.3606 98 -57.3057 99 -55.4723 100 -54.5649
101 -54.4534 102 -55.8863 103 -54.3363 104 -54.5420 105 -55.4923
106 -53.8201 107 -53.8789 108 -53.6864 109 -54.0088 110 -54.0778
111 -70.2722 112 -70.6216 113 -70.9145 114 -70.8797 115 -70.7039
116 -70.5696 117 -70.6107 118 -70.7009 119 -71.1962 120 -70.8118
121 -77.2530 122 -75.8473 123 -75.8177 124 -75.9460 125 -75.9996
126 -76.8861 127 -76.1026 128 -76.1925 129 -76.1498 130 -76.1646
131 -77.3087 132 -76.0978 133 -75.9455 134 -75.5339 135 -75.7605
136 -77.1944 137 -75.8563 138 -76.0264 139 -76.0152 140 -75.8873
141 -77.1562 142 -76.6951 143 -76.4591 144 -76.0748 145 -75.9932
146 -37.9600 147 -38.1126 148 -37.6275 149 -37.6290 150 -37.7487
151 -37.7601 152 -37.4860 153 -37.5107 154 -37.7507 155 -37.6520
156 -38.4118 157 -38.2178 158 -37.2902 159 -37.4246 160 -36.9696
161 -37.2887 162 -37.3450 163 -37.4388 164 -37.5896 165 -37.4528
166 -38.2910 167 -38.1146 168 -37.2640 169 -37.7278 170 -37.4168
171 -37.4442 172 -37.6284 173 -37.7248 174 -38.0352 175 -37.8705
176 -38.1751 177 -38.2691 178 -37.2748 179 -37.6840 180 -37.3801
181 -37.2106 182 -37.8892 183 -38.1143 184 -38.1928 185 -37.7576
186 -38.3351 187 -38.3688 188 -37.7155 189 -37.7687 190 -37.6158
191 -37.8243 192 -36.9075 193 -37.0682 194 -37.3601 195 -37.5941
196 -39.8493 197 -36.8448
E-fermi : -0.4161 XC(G=0): -7.3488 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9873 2.00000
2 -22.6627 2.00000
3 -22.6362 2.00000
4 -22.6235 2.00000
5 -22.5986 2.00000
6 -22.5774 2.00000
7 -22.5713 2.00000
8 -22.5375 2.00000
9 -22.4758 2.00000
10 -22.4403 2.00000
11 -22.3962 2.00000
12 -22.3939 2.00000
13 -22.3492 2.00000
14 -22.2944 2.00000
15 -22.2299 2.00000
16 -22.1034 2.00000
17 -22.0913 2.00000
18 -21.9814 2.00000
19 -21.9295 2.00000
20 -21.8942 2.00000
21 -21.8805 2.00000
22 -21.8547 2.00000
23 -21.7935 2.00000
24 -21.7473 2.00000
25 -21.4876 2.00000
26 -20.2772 2.00000
27 -19.9486 2.00000
28 -19.8865 2.00000
29 -19.8776 2.00000
30 -19.7572 2.00000
31 -19.7243 2.00000
32 -19.7151 2.00000
33 -19.6906 2.00000
34 -19.6474 2.00000
35 -19.3804 2.00000
36 -18.1641 2.00000
37 -18.1003 2.00000
38 -17.9619 2.00000
39 -17.9308 2.00000
40 -17.7475 2.00000
41 -17.2852 2.00000
42 -17.1268 2.00000
43 -17.1108 2.00000
44 -16.9794 2.00000
45 -16.9023 2.00000
46 -16.8406 2.00000
47 -16.7631 2.00000
48 -16.6864 2.00000
49 -16.5909 2.00000
50 -16.4165 2.00000
51 -16.0237 2.00000
52 -15.9534 2.00000
53 -15.8591 2.00000
54 -15.7515 2.00000
55 -15.6178 2.00000
56 -15.3571 2.00000
57 -15.2702 2.00000
58 -15.2497 2.00000
59 -15.0681 2.00000
60 -15.0040 2.00000
61 -14.9833 2.00000
62 -14.7837 2.00000
63 -14.7544 2.00000
64 -14.7209 2.00000
65 -14.4210 2.00000
66 -14.3459 2.00000
67 -14.2867 2.00000
68 -14.2151 2.00000
69 -14.1971 2.00000
70 -14.1749 2.00000
71 -14.0834 2.00000
72 -14.0238 2.00000
73 -13.9851 2.00000
74 -13.9679 2.00000
75 -13.9290 2.00000
76 -13.8707 2.00000
77 -13.7175 2.00000
78 -13.6609 2.00000
79 -13.4970 2.00000
80 -13.3936 2.00000
81 -13.0399 2.00000
82 -12.9201 2.00000
83 -12.8803 2.00000
84 -12.7823 2.00000
85 -12.6615 2.00000
86 -12.5588 2.00000
87 -12.5453 2.00000
88 -12.5081 2.00000
89 -12.4460 2.00000
90 -12.2863 2.00000
91 -12.1706 2.00000
92 -11.9979 2.00000
93 -11.9632 2.00000
94 -11.7359 2.00000
95 -11.6968 2.00000
96 -11.6201 2.00000
97 -11.4643 2.00000
98 -11.4499 2.00000
99 -11.3309 2.00000
100 -11.2036 2.00000
101 -11.1605 2.00000
102 -11.0755 2.00000
103 -11.0429 2.00000
104 -10.9911 2.00000
105 -10.9689 2.00000
106 -10.8932 2.00000
107 -10.8319 2.00000
108 -10.6896 2.00000
109 -10.6490 2.00000
110 -10.5747 2.00000
111 -10.5490 2.00000
112 -10.5271 2.00000
113 -10.4220 2.00000
114 -10.3769 2.00000
115 -10.3320 2.00000
116 -10.2715 2.00000
117 -10.2656 2.00000
118 -10.2033 2.00000
119 -10.1873 2.00000
120 -10.1016 2.00000
121 -10.0605 2.00000
122 -10.0051 2.00000
123 -9.9236 2.00000
124 -9.8043 2.00000
125 -9.7121 2.00000
126 -9.5737 2.00000
127 -9.4760 2.00000
128 -9.4167 2.00000
129 -9.3349 2.00000
130 -9.2234 2.00000
131 -9.1719 2.00000
132 -9.1171 2.00000
133 -9.0941 2.00000
134 -9.0423 2.00000
135 -8.9514 2.00000
136 -8.8651 2.00000
137 -8.8179 2.00000
138 -8.8033 2.00000
139 -8.7936 2.00000
140 -8.7098 2.00000
141 -8.6938 2.00000
142 -8.4674 2.00000
143 -8.4041 2.00000
144 -8.3491 2.00000
145 -8.2859 2.00000
146 -8.1406 2.00000
147 -8.1032 2.00000
148 -8.0787 2.00000
149 -8.0137 2.00000
150 -7.9002 2.00000
151 -7.8607 2.00000
152 -7.8402 2.00000
153 -7.7948 2.00000
154 -7.7784 2.00000
155 -7.7041 2.00000
156 -7.6634 2.00000
157 -7.6208 2.00000
158 -7.5720 2.00000
159 -7.5241 2.00000
160 -7.4207 2.00000
161 -7.3902 2.00000
162 -7.3438 2.00000
163 -7.2984 2.00000
164 -7.2178 2.00000
165 -7.1950 2.00000
166 -7.1600 2.00000
167 -7.1381 2.00000
168 -7.1240 2.00000
169 -7.1145 2.00000
170 -7.0985 2.00000
171 -7.0554 2.00000
172 -7.0323 2.00000
173 -7.0194 2.00000
174 -6.9975 2.00000
175 -6.9625 2.00000
176 -6.9369 2.00000
177 -6.9085 2.00000
178 -6.8863 2.00000
179 -6.8525 2.00000
180 -6.8206 2.00000
181 -6.8124 2.00000
182 -6.7933 2.00000
183 -6.7469 2.00000
184 -6.7381 2.00000
185 -6.6914 2.00000
186 -6.6868 2.00000
187 -6.6583 2.00000
188 -6.6387 2.00000
189 -6.5903 2.00000
190 -6.5703 2.00000
191 -6.5227 2.00000
192 -6.4769 2.00000
193 -6.4594 2.00000
194 -6.4414 2.00000
195 -6.3982 2.00000
196 -6.3807 2.00000
197 -6.3771 2.00000
198 -6.3543 2.00000
199 -6.3349 2.00000
200 -6.2927 2.00000
201 -6.2666 2.00000
202 -6.2260 2.00000
203 -6.1950 2.00000
204 -6.1814 2.00000
205 -6.1465 2.00000
206 -6.1254 2.00000
207 -6.1055 2.00000
208 -6.0964 2.00000
209 -6.0468 2.00000
210 -6.0220 2.00000
211 -6.0034 2.00000
212 -5.9916 2.00000
213 -5.9497 2.00000
214 -5.9411 2.00000
215 -5.9152 2.00000
216 -5.9048 2.00000
217 -5.8908 2.00000
218 -5.8687 2.00000
219 -5.8475 2.00000
220 -5.8261 2.00000
221 -5.7961 2.00000
222 -5.7680 2.00000
223 -5.7525 2.00000
224 -5.7123 2.00000
225 -5.6906 2.00000
226 -5.6793 2.00000
227 -5.6357 2.00000
228 -5.6163 2.00000
229 -5.5751 2.00000
230 -5.5520 2.00000
231 -5.5288 2.00000
232 -5.5231 2.00000
233 -5.5153 2.00000
234 -5.4579 2.00000
235 -5.4475 2.00000
236 -5.3998 2.00000
237 -5.3774 2.00000
238 -5.3545 2.00000
239 -5.3269 2.00000
240 -5.3049 2.00000
241 -5.2838 2.00000
242 -5.2549 2.00000
243 -5.2423 2.00000
244 -5.2091 2.00000
245 -5.1953 2.00000
246 -5.1801 2.00000
247 -5.1144 2.00000
248 -5.1019 2.00000
249 -5.0903 2.00000
250 -5.0743 2.00000
251 -5.0558 2.00000
252 -5.0104 2.00000
253 -4.9797 2.00000
254 -4.9632 2.00000
255 -4.9381 2.00000
256 -4.9195 2.00000
257 -4.8542 2.00000
258 -4.8415 2.00000
259 -4.8138 2.00000
260 -4.7804 2.00000
261 -4.7680 2.00000
262 -4.7398 2.00000
263 -4.6940 2.00000
264 -4.6404 2.00000
265 -4.6326 2.00000
266 -4.5639 2.00000
267 -4.4894 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.132 -4.362 -0.453 -0.031 -0.317 -0.106 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.79983 108.12076 -2930.59371 -189.16430 2264.54073 1132.37059
Hartree 6015.84075 9678.12391 6541.14602 -316.13271 1157.61948 217.85045
E(xc) -2772.17307 -2774.00626 -2771.60800 1.01705 5.80132 4.89508
Local -10845.22276-18508.85481-12297.63542 532.54832 -3351.01874 -1270.92006
n-local -1259.47220 -1258.20048 -1257.36073 -8.16409 0.17119 -5.19729
augment 137.11748 139.36674 140.90913 -0.37609 2.28386 0.25666
Kinetic 11609.36217 11701.51199 11657.60366 -17.60324 -82.12755 -74.82965
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5330888 -18.1237765 -21.7246845 2.1249404 -2.7297070 4.4257770
in kB -14.0435391 -11.8200396 -14.1684947 1.3858524 -1.7802716 2.8864216
external PRESSURE = -13.3440245 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.275E+02 -.341E+02 -.468E+02 0.308E+02 0.346E+02 0.516E+02 -.332E+01 -.502E+00 -.478E+01 0.223E-03 -.230E-04 -.586E-04
0.380E+02 -.162E+02 -.447E+02 -.401E+02 0.175E+02 0.500E+02 0.209E+01 -.137E+01 -.533E+01 -.248E-03 0.106E-03 -.263E-03
0.440E+02 -.294E+02 -.179E+02 -.489E+02 0.325E+02 0.183E+02 0.483E+01 -.311E+01 -.443E+00 -.168E-03 0.827E-05 -.191E-03
-.145E+02 0.258E+02 0.251E+02 0.168E+02 -.273E+02 -.302E+02 -.223E+01 0.149E+01 0.508E+01 -.416E-04 -.281E-04 -.178E-04
-.397E+02 0.358E+02 0.209E+02 0.447E+02 -.387E+02 -.214E+02 -.493E+01 0.291E+01 0.477E+00 0.214E-04 -.108E-03 -.301E-03
0.560E+02 0.262E+01 0.321E+02 -.615E+02 -.447E+01 -.364E+02 0.555E+01 0.184E+01 0.435E+01 -.499E-03 -.284E-03 -.476E-03
0.984E+01 -.183E+02 0.176E+02 -.128E+02 0.201E+02 -.225E+02 0.292E+01 -.183E+01 0.485E+01 0.100E-04 -.428E-04 -.187E-03
-----------------------------------------------------------------------------------------------
0.920E+01 0.474E+01 0.602E+02 -.169E-12 0.359E-12 -.671E-12 -.919E+01 -.478E+01 -.601E+02 -.293E-01 -.204E-02 -.146E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60535 5.98884 11.93091 0.007925 0.050776 -0.020859
0.29900 6.68800 12.53248 0.007527 -0.006042 0.011406
0.38927 7.96242 11.95422 -0.014237 -0.011425 -0.010017
12.78313 8.07731 10.92017 -0.008239 -0.024785 0.008154
1.31182 8.90589 12.39172 0.014673 0.003438 0.019375
2.11896 8.49115 13.44489 0.012762 0.003696 0.014634
2.04153 7.20795 0.46728 0.024517 0.016979 0.021240
1.13664 6.25426 0.01649 0.000393 -0.000009 0.007869
2.88848 7.17764 1.68806 -0.008622 0.005766 0.001108
3.01105 9.32167 0.75364 -0.016789 -0.032589 -0.008033
3.65082 9.07343 3.12523 0.008702 -0.013013 -0.031063
4.58802 10.09515 3.26781 -0.014546 -0.009794 0.015731
4.67680 10.80373 4.46776 0.023263 0.021163 -0.005099
3.82403 10.47073 5.51791 -0.012254 0.002954 0.018009
2.89563 9.42941 5.38408 0.002430 0.019829 0.026612
2.80961 8.73189 4.19287 -0.022056 -0.006152 0.019949
4.46735 12.27163 7.04696 0.007289 0.005535 -0.011585
5.85584 12.37503 7.08203 -0.013155 0.015762 0.011512
6.43714 0.03146 7.66225 0.004885 0.006434 0.005999
5.62761 1.03799 8.19211 -0.018961 -0.003574 -0.010075
4.23467 0.94140 8.11390 0.000952 0.001730 0.001027
3.66041 13.29238 7.53861 0.006369 -0.007114 0.003025
7.17931 2.06084 9.89392 -0.001888 -0.005702 -0.000520
7.29826 3.43029 10.46614 0.010750 0.020212 0.020461
6.34082 4.24591 9.85483 0.004297 -0.008818 0.003914
5.65694 3.45001 8.81292 -0.017449 0.014490 -0.012985
6.13627 5.57642 10.20874 0.010635 0.015715 0.008938
7.00878 6.05834 11.17730 -0.006666 -0.002718 -0.012241
7.98629 5.25055 11.76412 -0.001780 0.020517 0.003377
8.15583 3.90595 11.45282 -0.000373 -0.010345 0.001199
8.83725 6.10371 12.62187 0.017345 -0.016646 0.002904
7.20113 7.45173 11.66405 0.009051 -0.017915 -0.008045
9.26301 8.56255 12.61558 0.010320 0.021423 0.000737
10.26337 8.50526 0.05551 -0.027373 -0.026269 -0.005421
11.25218 9.47929 0.08890 0.007142 -0.001422 0.005593
11.22574 10.53518 12.71906 -0.007361 -0.005153 0.013779
10.19479 10.63672 11.78408 0.015720 0.000889 0.001344
9.21547 9.64986 11.72698 -0.013551 -0.015199 -0.007880
12.58064 11.97333 0.44202 0.030186 -0.004268 0.032756
0.44947 12.10527 0.82208 -0.026748 0.007012 0.006417
0.76703 12.50110 2.12872 -0.035122 -0.004482 -0.030557
13.20603 12.79942 3.02261 0.025001 0.003999 0.009630
11.87332 12.77305 2.58765 0.001167 0.003852 -0.000193
11.55634 12.34733 1.31367 -0.017777 0.004086 -0.010295
12.55085 12.32368 5.32177 -0.017175 -0.023084 -0.005829
12.60581 13.03647 6.60525 0.018969 0.015571 -0.005402
0.18951 0.48543 6.54011 -0.002715 -0.016827 -0.019708
0.67141 0.53729 5.11271 0.027229 0.029893 -0.001328
0.61186 1.17212 7.67689 0.001880 -0.000986 -0.010269
13.31753 0.96607 8.82969 -0.022848 -0.002010 0.010201
12.15337 0.20172 8.80667 0.012387 0.020288 0.024908
11.78680 12.89290 7.71461 -0.035349 -0.019391 0.006476
11.45978 0.30835 10.10559 -0.007340 -0.011968 -0.015173
0.04844 1.49403 10.24618 -0.005162 -0.007347 0.015308
11.92451 1.47477 12.26943 0.001421 -0.006913 -0.011328
10.57521 1.48606 12.67299 0.013124 0.012208 0.029516
10.21097 1.92889 0.40733 0.002463 -0.009688 -0.028789
11.18040 2.39331 1.29834 -0.011066 0.000141 -0.036358
12.52499 2.35931 0.91895 0.010534 -0.005350 -0.009228
12.89828 1.89282 13.19716 -0.026010 0.013393 0.044021
9.78719 3.38457 3.07099 -0.013663 0.005311 -0.015196
8.83555 4.03260 2.27524 -0.005256 0.004138 0.001770
7.77048 4.71530 2.87131 -0.018720 0.016636 0.009006
7.64383 4.75712 4.25909 0.026977 -0.031889 0.004329
8.59159 4.09246 5.05272 -0.010793 0.011257 -0.012077
9.65121 3.40680 4.46872 0.000769 0.001868 -0.006022
5.40912 5.37911 5.43671 -0.057611 -0.073360 -0.021624
5.13415 6.51828 6.38813 0.021121 -0.005816 -0.013124
6.24385 7.37198 6.37806 -0.019192 -0.009788 0.005142
7.18463 6.88555 5.34600 0.039819 0.016170 -0.020708
6.39095 8.45134 7.24679 0.019573 0.014406 -0.004137
5.32247 8.65909 8.10763 -0.008951 -0.005451 -0.005915
4.16770 7.87451 8.06782 0.015240 0.007519 -0.000331
4.04186 6.77125 7.21981 -0.005523 -0.009837 -0.009470
3.16758 8.49786 8.98173 -0.011927 -0.003447 0.002931
5.12558 9.75760 9.08486 0.005151 0.007756 0.004288
3.06310 10.78714 10.06132 -0.003322 -0.005402 -0.003163
1.69875 10.94194 9.79217 0.004776 0.004763 -0.001227
1.02951 12.11118 10.14460 0.000283 0.002464 -0.002608
1.73313 13.19151 10.68478 -0.004246 -0.002506 -0.006875
3.06218 12.99255 11.07458 0.003824 -0.011349 -0.004899
3.72027 11.79489 10.78909 -0.012961 0.021922 0.001687
1.49398 3.64660 10.09786 0.024368 -0.013599 0.032662
0.09302 3.06906 10.25053 0.019397 0.005596 -0.053680
12.56741 3.59551 9.26102 -0.001555 -0.007189 0.022023
12.96690 4.30763 8.18165 -0.011963 -0.004115 0.001914
0.90577 4.52986 7.90503 -0.005399 0.008886 -0.030874
1.86126 4.18776 8.79856 -0.007218 -0.005627 0.014073
11.08137 5.87612 7.96704 -0.007860 0.022083 0.037217
10.87193 6.99928 7.04677 0.005301 -0.019326 0.022287
11.51651 6.70983 5.83552 0.016768 -0.000746 -0.042318
12.30550 5.46407 6.02682 -0.072329 0.066030 0.042903
11.39067 7.53353 4.71778 0.006928 -0.030004 0.034079
10.63200 8.68052 4.93068 -0.002304 0.017378 -0.018436
10.10916 9.01641 6.18088 0.001963 -0.014393 0.045781
10.18785 8.18262 7.28480 -0.005525 0.007432 -0.000955
9.33316 10.26510 6.05382 -0.012660 0.007480 0.012002
10.09998 9.66403 3.95043 0.010418 -0.010742 -0.043733
8.61299 11.69437 4.16885 0.016006 0.024995 0.014637
7.82253 11.58218 3.02056 0.015603 -0.024583 0.010328
7.03115 12.65346 2.60570 0.001385 0.007440 0.008986
7.03244 0.37034 3.35190 -0.010485 0.023651 -0.005460
7.86651 0.49705 4.46854 0.007251 -0.033343 -0.005612
8.65779 12.90638 4.87229 -0.006925 0.001537 -0.010100
5.58516 1.72800 1.95055 -0.016778 0.003519 0.021842
4.39600 2.45639 2.05637 0.007708 0.006058 -0.017036
3.75355 2.86798 0.89060 0.030058 -0.014513 0.027595
4.27805 2.54809 13.17222 0.003554 -0.008469 0.036073
5.46282 1.81529 13.09135 -0.023588 0.014808 0.014760
6.13493 1.41128 0.70633 0.024702 -0.008407 -0.012250
12.06873 6.88155 11.01282 0.005089 0.009248 -0.005718
3.38371 8.49810 1.85102 0.007904 -0.026797 -0.004830
6.18712 2.14860 8.88191 -0.000847 0.000010 -0.000409
8.40257 7.44231 12.41915 0.004680 -0.003007 -0.003877
13.38230 13.01981 4.42365 -0.007415 -0.008303 0.021166
12.28230 1.05634 10.94953 0.008840 -0.008981 -0.014315
6.71952 5.63247 4.92377 -0.011254 0.024056 0.015049
3.76806 9.66557 9.51986 0.007522 -0.002924 -0.002285
12.04908 5.03778 7.37499 -0.022931 0.015337 0.015811
9.30815 10.57677 4.69049 0.005766 -0.017464 0.011950
3.78584 11.09875 6.73925 0.002238 -0.000683 0.006115
12.17896 4.86767 12.17400 -0.005749 -0.044373 0.016096
12.54200 8.98292 10.13501 -0.009299 0.016660 -0.018716
3.08968 6.24441 2.44993 0.004057 0.008527 0.018538
3.32379 10.49302 0.61265 -0.001958 0.028195 -0.009836
12.25451 11.48102 12.72230 0.015422 0.008640 -0.003488
7.75953 1.04509 10.23592 -0.000716 -0.000847 0.011369
4.80400 3.83011 8.02192 0.007342 -0.018495 -0.002203
9.75263 5.73990 13.34283 -0.000680 0.015744 0.000016
6.48876 8.42159 11.45308 0.003269 0.008735 -0.006619
10.93095 2.76594 2.61359 0.013270 0.001099 0.004347
11.94182 11.28960 5.08096 0.006425 0.022038 0.004755
1.50397 1.27156 4.61237 -0.020864 -0.023296 0.008806
10.35191 13.31322 10.35752 -0.003860 0.002455 0.003065
2.25891 3.71627 11.06721 -0.022055 -0.005871 -0.035264
1.23423 1.01203 10.88425 -0.002774 -0.004559 0.002976
4.70658 4.43165 5.14765 0.053155 0.056848 0.011216
8.17717 7.44896 4.90442 -0.025336 -0.021714 0.005036
2.03065 8.09458 9.19799 -0.008334 0.003258 0.004687
5.93975 10.59525 9.42733 -0.020229 -0.003322 -0.006461
6.20702 1.44389 3.15405 0.000122 -0.010388 -0.013295
10.53110 5.67684 9.04935 0.026243 -0.005624 -0.036709
13.05538 4.89800 5.25272 0.039857 -0.026063 -0.055041
8.77778 10.88554 6.95748 0.008338 -0.013872 -0.002436
10.24536 9.67982 2.74281 -0.006865 0.007580 0.003117
1.35774 9.91323 11.98341 -0.007157 -0.004713 -0.007771
1.03941 5.26704 0.46931 0.005897 0.007908 0.007480
5.22554 10.36632 2.42945 -0.003071 -0.000794 -0.013975
5.38988 11.62121 4.56259 -0.011016 -0.006765 0.005817
2.22000 9.20659 6.21091 0.010353 0.014646 -0.003313
2.06895 7.93967 4.08010 0.010786 0.018167 -0.006500
6.50077 11.57170 6.73424 0.007164 -0.009124 -0.009322
7.52110 0.08717 7.75082 -0.005556 -0.001624 0.004755
3.60836 1.72141 8.54121 0.009616 -0.002928 0.004194
2.58255 13.15084 7.53201 0.004045 0.000574 -0.005179
5.37572 6.19761 9.73780 0.007472 -0.008545 -0.007390
8.93233 3.29593 11.91546 -0.010345 0.010023 0.000473
10.28354 7.69422 0.77645 0.002891 0.019972 -0.012556
12.02688 9.43341 0.85288 -0.008277 0.003425 0.007997
10.15405 11.48379 11.10134 0.005847 -0.006865 0.011675
8.41517 9.73689 10.99163 0.031091 -0.000383 0.010031
1.24918 11.85244 0.12569 -0.001354 -0.007559 0.007128
1.81144 12.53563 2.43957 -0.002455 0.005511 0.035905
11.07186 13.06559 3.26501 0.004207 0.002790 0.020301
10.51696 12.28266 0.99414 0.005909 -0.004607 0.008031
1.47670 1.83313 7.64452 0.002771 0.000376 0.002472
10.92390 12.22380 7.74548 0.016229 0.018912 0.004188
9.80489 1.11282 12.00108 0.001913 -0.005764 -0.024921
9.16267 1.88722 0.70147 -0.006328 0.002184 -0.000129
13.28691 2.67409 1.63443 -0.007822 -0.001679 -0.004784
0.48742 1.85736 12.94804 -0.012817 -0.005551 -0.023108
8.96250 4.07122 1.19658 -0.007025 -0.000524 -0.005193
7.05124 5.25059 2.24798 0.020187 -0.012955 0.015469
8.50381 4.13698 6.14157 0.009037 -0.002149 -0.027909
10.40043 2.90206 5.08208 -0.012474 0.008584 -0.028430
7.26549 9.10269 7.25488 -0.019237 -0.011498 -0.000255
3.14638 6.15349 7.20248 0.005066 0.004464 -0.001143
1.12354 10.14151 9.33479 -0.007118 -0.008948 -0.006058
13.43088 12.13469 9.98335 -0.001694 0.000167 -0.003317
3.59089 0.32247 11.59322 -0.001513 -0.005649 -0.008489
4.75933 11.67628 11.08417 0.000806 -0.007534 -0.007595
13.23072 3.36881 11.25832 -0.004327 0.003972 0.036509
11.50994 3.42995 9.46683 0.024944 0.005506 -0.009364
1.17951 5.00478 6.96231 -0.002776 -0.002056 0.003246
2.91341 4.40316 8.62044 0.020144 -0.000877 -0.012273
11.82494 7.28074 3.74965 -0.009953 0.008032 0.004609
9.73694 8.42995 8.24668 0.006240 -0.005592 -0.010619
7.80289 10.64257 2.46799 -0.004828 0.015748 0.006351
6.37947 12.53754 1.74144 -0.006794 0.004235 -0.010404
7.85019 1.43431 5.02120 0.003659 -0.003517 -0.001436
9.28582 13.00227 5.75613 -0.008281 -0.008901 -0.008450
4.00797 2.70593 3.04551 0.013465 -0.003623 -0.009891
2.83560 3.45245 0.96971 -0.001585 0.001112 -0.002815
5.88273 1.54094 12.12379 -0.000587 -0.008213 -0.014059
7.07287 0.86132 0.62763 -0.027694 0.014391 0.005818
11.28868 6.62850 10.39751 0.005197 -0.001107 0.000726
3.75732 2.87397 12.27411 -0.002115 -0.000463 -0.018471
-----------------------------------------------------------------------------------
total drift: -0.017493 -0.047173 0.047506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6140757478 eV
energy without entropy= -1428.6646893751 energy(sigma->0) = -1428.63094696
d Force = 0.4564097E-05[-0.340E-03, 0.349E-03] d Energy = 0.3715356E-04-0.326E-04
d Force =-0.2183768E+01[-0.218E+01,-0.218E+01] d Ewald =-0.2183768E+01 0.144E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1995478E-04 (-0.4884117E-02)
number of electron 692.0000038 magnetization
augmentation part 29.4978537 magnetization
free energy = -0.142861405835E+04 energy without entropy= -0.142866466863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.8195582E-04 (-0.1055649E-03)
number of electron 692.0000038 magnetization
augmentation part 29.4981594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
0.9334
free energy = -0.142861414030E+04 energy without entropy= -0.142866475752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.6434813E-05 (-0.2883490E-05)
number of electron 692.0000038 magnetization
augmentation part 29.4981594 magnetization
free energy = -0.142861413387E+04 energy without entropy= -0.142866475524E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1523 2 -55.2381 3 -55.2569 4 -57.1715 5 -55.1019
6 -55.3056 7 -55.3209 8 -55.2053 9 -57.2444 10 -57.2641
11 -55.3569 12 -54.4389 13 -54.3200 14 -55.8699 15 -54.3722
16 -54.4884 17 -55.6876 18 -54.2626 19 -54.3661 20 -55.4115
21 -54.4184 22 -54.2559 23 -57.4310 24 -55.5428 25 -55.5395
26 -57.4744 27 -55.4429 28 -55.5491 29 -55.5140 30 -55.3631
31 -57.4107 32 -57.4611 33 -55.3410 34 -54.1426 35 -54.0933
36 -55.4582 37 -53.9063 38 -54.1653 39 -55.5981 40 -54.1639
41 -54.3341 42 -55.2899 43 -54.2877 44 -54.1469 45 -57.3241
46 -55.3490 47 -55.4298 48 -57.3166 49 -55.2957 50 -55.5010
51 -55.2725 52 -55.2161 53 -56.9577 54 -57.5110 55 -55.3997
56 -54.2276 57 -54.3114 58 -55.7208 59 -54.1977 60 -54.2961
61 -56.0028 62 -54.4005 63 -54.5801 64 -55.4274 65 -54.6855
66 -54.5326 67 -57.2338 68 -55.4049 69 -55.4038 70 -57.2945
71 -55.2446 72 -55.3482 73 -55.3939 74 -55.3258 75 -57.3315
76 -57.1827 77 -55.3178 78 -54.1771 79 -54.2324 80 -55.7588
81 -54.1478 82 -54.2008 83 -56.4589 84 -55.0399 85 -55.0405
86 -56.0536 87 -55.1936 88 -54.6308 89 -57.8779 90 -55.6097
91 -55.6179 92 -57.7315 93 -55.4252 94 -55.4515 95 -55.4335
96 -55.4115 97 -57.3613 98 -57.3064 99 -55.4720 100 -54.5647
101 -54.4533 102 -55.8861 103 -54.3364 104 -54.5414 105 -55.4929
106 -53.8201 107 -53.8792 108 -53.6868 109 -54.0091 110 -54.0781
111 -70.2742 112 -70.6217 113 -70.9143 114 -70.8794 115 -70.7027
116 -70.5691 117 -70.6094 118 -70.7006 119 -71.1960 120 -70.8119
121 -77.2523 122 -75.8470 123 -75.8165 124 -75.9455 125 -75.9991
126 -76.8843 127 -76.1030 128 -76.1927 129 -76.1500 130 -76.1643
131 -77.3063 132 -76.0980 133 -75.9463 134 -75.5343 135 -75.7614
136 -77.1937 137 -75.8589 138 -76.0268 139 -76.0155 140 -75.8874
141 -77.1558 142 -76.6958 143 -76.4566 144 -76.0753 145 -75.9943
146 -37.9594 147 -38.1121 148 -37.6263 149 -37.6301 150 -37.7498
151 -37.7617 152 -37.4848 153 -37.5105 154 -37.7506 155 -37.6519
156 -38.4122 157 -38.2183 158 -37.2908 159 -37.4237 160 -36.9691
161 -37.2896 162 -37.3464 163 -37.4371 164 -37.5880 165 -37.4550
166 -38.2909 167 -38.1158 168 -37.2620 169 -37.7284 170 -37.4186
171 -37.4440 172 -37.6270 173 -37.7251 174 -38.0362 175 -37.8717
176 -38.1772 177 -38.2690 178 -37.2731 179 -37.6839 180 -37.3812
181 -37.2109 182 -37.8857 183 -38.1156 184 -38.1930 185 -37.7553
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.63882 107.89698 -2931.60860 -189.69615 2264.07227 1132.27549
Hartree 6015.61344 9677.91578 6540.49894 -316.64096 1157.41067 217.66721
E(xc) -2772.16894 -2774.00401 -2771.60709 1.01633 5.80083 4.89494
Local -10845.11763-18508.44917-12296.00341 533.62396 -3350.38993 -1270.59405
n-local -1259.46613 -1258.18959 -1257.34119 -8.16914 0.17257 -5.19457
augment 137.11571 139.36542 140.90504 -0.37658 2.28432 0.25624
Kinetic 11609.32034 11701.50101 11657.53558 -17.58648 -82.11131 -74.85210
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5276470 -18.1491890 -21.8063590 2.1709714 -2.7605790 4.4531749
in kB -14.0399900 -11.8366133 -14.2217616 1.4158731 -1.8004058 2.9042901
external PRESSURE = -13.3661216 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.288E+02 -.352E+02 -.113E+02 -.322E+02 0.394E+02 0.135E+02 0.336E+01 -.421E+01 -.226E+01 -.381E-04 0.360E-04 0.264E-03
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0.397E+02 -.231E+02 0.261E+01 -.439E+02 0.264E+02 -.516E+01 0.414E+01 -.336E+01 0.254E+01 0.244E-03 0.727E-04 -.349E-03
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0.481E+02 0.328E+02 -.634E+01 -.528E+02 -.364E+02 0.657E+01 0.467E+01 0.362E+01 -.222E+00 -.178E-03 0.129E-03 0.296E-04
0.655E+02 0.181E+02 0.125E+02 -.697E+02 -.203E+02 -.163E+02 0.419E+01 0.217E+01 0.373E+01 0.144E-03 -.179E-04 -.326E-03
0.654E+02 0.123E+02 -.870E+01 -.709E+02 -.125E+02 0.102E+02 0.557E+01 0.248E+00 -.155E+01 -.231E-03 -.183E-03 -.107E-02
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0.116E+02 -.744E+01 0.424E+02 -.108E+02 0.775E+01 -.483E+02 -.740E+00 -.308E+00 0.588E+01 -.820E-03 0.600E-03 -.501E-03
0.483E+02 -.340E+02 0.472E+02 -.521E+02 0.368E+02 -.505E+02 0.384E+01 -.282E+01 0.330E+01 -.785E-04 0.298E-03 -.186E-03
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0.379E+02 0.216E+02 0.616E+02 -.414E+02 -.222E+02 -.663E+02 0.351E+01 0.636E+00 0.465E+01 0.252E-03 -.424E-03 -.169E-03
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0.560E+02 0.263E+01 0.321E+02 -.616E+02 -.448E+01 -.364E+02 0.555E+01 0.184E+01 0.435E+01 -.286E-03 -.429E-03 -.360E-03
0.982E+01 -.183E+02 0.176E+02 -.127E+02 0.201E+02 -.225E+02 0.291E+01 -.183E+01 0.485E+01 -.274E-03 -.139E-03 -.120E-03
-----------------------------------------------------------------------------------------------
0.920E+01 0.472E+01 0.602E+02 -.174E-12 0.220E-12 0.401E-12 -.920E+01 -.478E+01 -.602E+02 -.335E-01 0.185E-01 0.344E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60510 5.98899 11.93071 0.005660 0.036074 -0.016130
0.29889 6.68801 12.53228 0.005991 -0.003848 0.008698
0.38909 7.96244 11.95395 -0.011076 -0.010466 -0.006829
12.78278 8.07728 10.91991 -0.002747 -0.013361 0.005744
1.31176 8.90582 12.39164 0.012851 0.003273 0.017621
2.11911 8.49114 13.44473 0.009337 0.002913 0.012569
2.04172 7.20791 0.46709 0.020449 0.014354 0.018078
1.13666 6.25433 0.01622 0.001145 0.001056 0.009027
2.88866 7.17743 1.68779 -0.007112 0.005340 0.005390
3.01114 9.32159 0.75345 -0.012793 -0.025251 -0.005400
3.65098 9.07312 3.12515 0.006668 -0.010412 -0.025628
4.58810 10.09498 3.26801 -0.013434 -0.008685 0.012588
4.67690 10.80370 4.46790 0.016431 0.015387 -0.002746
3.82406 10.47059 5.51812 -0.009188 0.003216 0.012194
2.89575 9.42925 5.38408 0.003686 0.019110 0.021404
2.80967 8.73155 4.19287 -0.015530 0.001048 0.018927
4.46723 12.27154 7.04708 0.005889 0.004902 -0.011927
5.85562 12.37499 7.08210 -0.006189 0.013703 0.010686
6.43705 0.03146 7.66215 0.004672 0.005120 0.004849
5.62756 1.03804 8.19194 -0.016460 -0.003810 -0.008402
4.23467 0.94137 8.11385 -0.001316 0.001518 0.000123
3.66033 13.29230 7.53867 0.004722 -0.005031 0.003730
7.17948 2.06078 9.89372 -0.003758 -0.001511 0.000719
7.29831 3.43035 10.46611 0.009324 0.014902 0.017104
6.34075 4.24587 9.85485 0.004895 -0.007387 0.004544
5.65686 3.45003 8.81287 -0.013870 0.012822 -0.009962
6.13616 5.57636 10.20890 0.010404 0.012683 0.006861
7.00862 6.05827 11.17739 -0.003201 -0.000518 -0.008939
7.98626 5.25057 11.76417 -0.000939 0.018250 0.003121
8.15587 3.90597 11.45277 -0.001140 -0.006473 0.001932
8.83730 6.10370 12.62196 0.013242 -0.015903 0.000309
7.20089 7.45167 11.66426 0.009970 -0.015303 -0.008490
9.26292 8.56255 12.61570 0.005619 0.016417 -0.001535
10.26335 8.50523 0.05536 -0.022345 -0.021792 -0.003153
11.25219 9.47933 0.08853 0.006586 -0.004920 0.008626
11.22575 10.53510 12.71869 -0.007083 -0.003528 0.014335
10.19458 10.63657 11.78403 0.014448 0.002411 -0.001490
9.21522 9.64970 11.72713 -0.009842 -0.009656 -0.008508
12.58072 11.97345 0.44148 0.021777 -0.007468 0.028153
0.44937 12.10532 0.82145 -0.022115 0.006271 0.006056
0.76706 12.50106 2.12798 -0.029349 -0.002261 -0.021138
13.20619 12.79935 3.02212 0.020182 0.004240 0.012549
11.87337 12.77304 2.58707 0.004611 0.003488 0.002498
11.55634 12.34733 1.31303 -0.011253 0.005822 -0.002734
12.55097 12.32341 5.32155 -0.011433 -0.013838 -0.002918
12.60603 13.03638 6.60516 0.014541 0.010815 -0.007309
0.18969 0.48532 6.53995 -0.002971 -0.014462 -0.016823
0.67157 0.53741 5.11255 0.018670 0.019847 -0.000921
0.61183 1.17203 7.67682 0.001285 -0.000441 -0.008016
13.31755 0.96602 8.82973 -0.020322 -0.001270 0.011361
12.15349 0.20167 8.80676 0.007376 0.017131 0.022713
11.78698 12.89285 7.71460 -0.028326 -0.013915 0.005563
11.45971 0.30825 10.10566 -0.005029 -0.008704 -0.011046
0.04843 1.49407 10.24633 -0.005655 -0.007544 0.013026
11.92458 1.47478 12.26988 0.003470 -0.006892 -0.013463
10.57532 1.48617 12.67360 0.010121 0.009087 0.019471
10.21101 1.92896 0.40778 0.002622 -0.007194 -0.023049
11.18051 2.39336 1.29872 -0.011746 0.000737 -0.033091
12.52508 2.35942 0.91932 0.006793 -0.004686 -0.006682
12.89835 1.89287 13.19770 -0.023657 0.010807 0.035192
9.78735 3.38446 3.07151 -0.009784 0.002710 -0.016126
8.83586 4.03239 2.27578 -0.010534 0.008190 -0.006435
7.77058 4.71517 2.87145 -0.015158 0.013782 0.006621
7.64377 4.75699 4.25913 0.019807 -0.023359 0.004105
8.59138 4.09252 5.05273 -0.006954 0.008119 -0.006705
9.65111 3.40680 4.46911 0.002478 0.000804 -0.005499
5.40894 5.37897 5.43659 -0.041817 -0.049638 -0.013058
5.13424 6.51834 6.38812 0.016722 -0.007251 -0.011907
6.24389 7.37208 6.37808 -0.015549 -0.011278 0.001326
7.18474 6.88561 5.34581 0.029563 0.013339 -0.014440
6.39104 8.45140 7.24689 0.014545 0.009359 -0.005210
5.32260 8.65906 8.10780 -0.008838 -0.003617 -0.005121
4.16786 7.87453 8.06795 0.010678 0.006150 0.000435
4.04198 6.77129 7.21988 -0.003336 -0.007832 -0.009250
3.16758 8.49791 8.98190 -0.009509 -0.004259 0.001379
5.12573 9.75755 9.08512 0.001659 0.005459 0.002982
3.06322 10.78722 10.06158 -0.003838 -0.005470 -0.004491
1.69888 10.94212 9.79240 0.003898 0.002389 -0.002684
1.02957 12.11135 10.14486 0.000506 0.000061 -0.003770
1.73311 13.19163 10.68509 -0.004239 -0.002378 -0.007981
3.06216 12.99263 11.07482 0.002780 -0.008572 -0.004928
3.72028 11.79510 10.78936 -0.010362 0.016657 -0.000427
1.49402 3.64664 10.09825 0.012356 -0.011219 0.016392
0.09309 3.06923 10.25039 0.011324 0.000191 -0.033070
12.56724 3.59549 9.26123 0.003300 -0.001935 0.013923
12.96675 4.30766 8.18177 -0.010482 -0.004567 0.000103
0.90566 4.52995 7.90516 -0.003181 0.003240 -0.020307
1.86107 4.18778 8.79898 -0.004064 -0.001560 0.002277
11.08117 5.87597 7.96696 -0.001758 0.021111 0.028516
10.87195 6.99907 7.04670 0.003431 -0.013854 0.018473
11.51655 6.70974 5.83527 0.012262 0.001379 -0.032518
12.30544 5.46427 6.02649 -0.053409 0.047476 0.033757
11.39070 7.53354 4.71784 0.004482 -0.022573 0.026859
10.63201 8.68067 4.93056 -0.001022 0.012093 -0.012627
10.10922 9.01641 6.18094 0.001027 -0.011345 0.039538
10.18790 8.18247 7.28470 -0.003486 0.005751 -0.000937
9.33309 10.26522 6.05405 -0.007565 0.001606 0.007530
10.09999 9.66408 3.95019 0.009307 -0.011299 -0.030886
8.61311 11.69434 4.16887 0.014480 0.019341 0.011105
7.82265 11.58216 3.02061 0.011687 -0.019149 0.007934
7.03120 12.65362 2.60592 -0.000357 0.000961 0.003017
7.03238 0.37047 3.35206 -0.011377 0.022385 -0.007331
7.86654 0.49695 4.46862 0.003857 -0.025076 -0.005265
8.65775 12.90628 4.87209 -0.003816 0.002943 -0.005721
5.58501 1.72801 1.95053 -0.010722 0.000340 0.014286
4.39586 2.45638 2.05609 0.010320 0.004586 -0.010439
3.75348 2.86804 0.89049 0.025003 -0.012080 0.023571
4.27809 2.54822 13.17223 -0.000205 -0.006331 0.026168
5.46285 1.81547 13.09141 -0.019449 0.011077 0.009825
6.13511 1.41124 0.70627 0.016094 -0.003220 -0.007265
12.06854 6.88169 11.01265 0.004336 0.004359 -0.003464
3.38385 8.49792 1.85087 0.007582 -0.023696 -0.005313
6.18718 2.14863 8.88174 -0.000386 -0.000781 0.000993
8.40241 7.44226 12.41931 0.006393 -0.001735 -0.003576
13.38242 13.01967 4.42342 -0.007225 -0.007106 0.017125
12.28229 1.05635 10.94973 0.007073 -0.008735 -0.013484
6.71938 5.63265 4.92370 -0.006051 0.015123 0.009900
3.76818 9.66552 9.52012 0.004648 -0.000713 -0.002304
12.04907 5.03773 7.37483 -0.023833 0.016655 0.013676
9.30824 10.57673 4.69060 0.002545 -0.011916 0.009241
3.78583 11.09861 6.73943 0.000990 -0.000687 0.004436
12.17857 4.86768 12.17388 0.001260 -0.031846 0.013881
12.54164 8.98298 10.13466 -0.005919 0.010084 -0.011514
3.09004 6.24416 2.44964 0.000876 0.011872 0.017551
3.32396 10.49306 0.61253 -0.005154 0.019753 -0.008216
12.25454 11.48098 12.72175 0.014389 0.008365 0.001556
7.75981 1.04508 10.23568 -0.002313 -0.000773 0.011693
4.80389 3.83008 8.02197 0.005532 -0.016982 -0.004745
9.75275 5.73996 13.34283 -0.000333 0.014692 0.001039
6.48854 8.42163 11.45341 0.005839 0.004930 -0.007749
10.93126 2.76589 2.61414 0.006357 0.002817 -0.003116
11.94218 11.28932 5.08066 0.000493 0.017902 0.006065
1.50386 1.27159 4.61200 -0.013108 -0.016499 0.008166
10.35184 13.31325 10.35779 -0.002830 0.001595 -0.000347
2.25867 3.71666 11.06744 -0.010282 -0.008569 -0.020866
1.23412 1.01208 10.88460 -0.000957 -0.003801 0.000086
4.70674 4.43170 5.14761 0.037636 0.037541 0.005878
8.17731 7.44877 4.90429 -0.019894 -0.016701 0.003206
2.03057 8.09477 9.19805 -0.006393 0.001861 0.003711
5.93972 10.59524 9.42770 -0.015890 -0.001209 -0.008054
6.20673 1.44386 3.15404 0.003435 -0.010399 -0.009424
10.53083 5.67648 9.04904 0.023678 -0.004057 -0.026963
13.05562 4.89813 5.25216 0.021023 -0.013750 -0.033515
8.77777 10.88562 6.95774 0.008031 -0.013428 -0.004542
10.24531 9.67995 2.74266 -0.006268 0.007561 -0.002212
1.35751 9.91319 11.98334 -0.006396 -0.004753 -0.007288
1.03933 5.26717 0.46897 0.006177 0.005847 0.008728
5.22570 10.36624 2.42967 -0.004092 -0.001230 -0.013187
5.38961 11.62134 4.56282 -0.007761 -0.004851 0.004936
2.22011 9.20664 6.21073 0.006763 0.012626 0.001106
2.06911 7.93939 4.08012 0.008251 0.015905 -0.006453
6.50055 11.57150 6.73434 0.005541 -0.006413 -0.008333
7.52103 0.08723 7.75046 -0.005312 -0.001938 0.005206
3.60840 1.72149 8.54094 0.009009 -0.002621 0.004858
2.58243 13.15081 7.53209 0.005388 0.000773 -0.005080
5.37559 6.19748 9.73805 0.005723 -0.006951 -0.008500
8.93242 3.29607 11.91533 -0.008909 0.008449 0.001234
10.28367 7.69442 0.77641 0.002830 0.017355 -0.010884
12.02702 9.43343 0.85241 -0.008610 0.003377 0.007912
10.15369 11.48368 11.10132 0.005692 -0.007554 0.011750
8.41479 9.73693 10.99209 0.029071 -0.000866 0.007780
1.24886 11.85236 0.12492 0.000644 -0.007432 0.006907
1.81159 12.53559 2.43890 -0.006151 0.005028 0.034007
11.07199 13.06559 3.26458 0.004237 0.002330 0.019397
10.51712 12.28250 0.99365 0.000427 -0.004661 0.006109
1.47649 1.83317 7.64466 0.005066 0.001638 0.001624
10.92422 12.22392 7.74542 0.010649 0.014295 0.004283
9.80499 1.11309 12.00149 0.003150 -0.005556 -0.023341
9.16276 1.88740 0.70211 -0.006546 0.001609 -0.001319
13.28672 2.67433 1.63491 -0.004964 -0.001421 -0.004107
0.48747 1.85743 12.94849 -0.012738 -0.005498 -0.022851
8.96297 4.07099 1.19711 -0.007211 -0.000318 -0.004650
7.05151 5.25027 2.24790 0.018927 -0.011666 0.014391
8.50349 4.13710 6.14148 0.008895 -0.001936 -0.024936
10.40023 2.90214 5.08259 -0.012150 0.008417 -0.027310
7.26543 9.10264 7.25498 -0.014231 -0.007883 -0.000284
3.14653 6.15356 7.20255 0.003657 0.003462 -0.001082
1.12364 10.14169 9.33483 -0.005776 -0.006877 -0.004655
13.43098 12.13480 9.98354 -0.002252 0.000105 -0.003424
3.59079 0.32259 11.59337 -0.000282 -0.004632 -0.007526
4.75936 11.67652 11.08439 0.000589 -0.007205 -0.007385
13.23061 3.36872 11.25863 -0.000905 0.002115 0.026184
11.50982 3.42984 9.46688 0.023528 0.004628 -0.007907
1.17952 5.00478 6.96252 -0.002249 -0.000819 0.000876
2.91333 4.40321 8.62074 0.016474 -0.001385 -0.011556
11.82494 7.28106 3.74968 -0.008773 0.006494 0.003326
9.73714 8.42989 8.24656 0.005168 -0.005646 -0.008660
7.80296 10.64276 2.46775 -0.004727 0.014719 0.006677
6.37933 12.53767 1.74161 -0.003439 0.004546 -0.006675
7.85026 1.43420 5.02144 0.004230 -0.005672 -0.002404
9.28592 13.00213 5.75569 -0.006244 -0.007996 -0.004484
4.00780 2.70581 3.04516 0.012362 -0.002955 -0.007242
2.83533 3.45235 0.96941 0.000751 0.000376 -0.001986
5.88270 1.54101 12.12370 -0.001812 -0.006749 -0.010781
7.07300 0.86136 0.62755 -0.025976 0.013110 0.005743
11.28840 6.62873 10.39756 0.002866 -0.002303 -0.001495
3.75737 2.87415 12.27382 0.001847 -0.002997 -0.011199
-----------------------------------------------------------------------------------
total drift: -0.030676 -0.045252 0.048659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6141338671 eV
energy without entropy= -1428.6647552444 energy(sigma->0) = -1428.63100766
d Force = 0.7535389E-04[-0.168E-04, 0.168E-03] d Energy = 0.5811932E-04 0.172E-04
d Force = 0.1077690E+01[ 0.108E+01, 0.108E+01] d Ewald = 0.1077690E+01 0.613E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4401895E-03 (-0.1197615E-01)
number of electron 692.0000038 magnetization
augmentation part 29.4986529 magnetization
free energy = -0.142861458049E+04 energy without entropy= -0.142866520124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2117303E-03 (-0.2623791E-03)
number of electron 692.0000038 magnetization
augmentation part 29.4982485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
0.9018
free energy = -0.142861479222E+04 energy without entropy= -0.142866541987E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1496120E-04 (-0.6382094E-05)
number of electron 692.0000038 magnetization
augmentation part 29.4986496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
0.9718 1.8668
free energy = -0.142861477726E+04 energy without entropy= -0.142866536534E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2565153E-05 (-0.3390060E-05)
number of electron 692.0000038 magnetization
augmentation part 29.4986496 magnetization
free energy = -0.142861477470E+04 energy without entropy= -0.142866541577E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1521 2 -55.2390 3 -55.2577 4 -57.1718 5 -55.1028
6 -55.3060 7 -55.3215 8 -55.2063 9 -57.2446 10 -57.2644
11 -55.3570 12 -54.4390 13 -54.3200 14 -55.8701 15 -54.3725
16 -54.4884 17 -55.6877 18 -54.2628 19 -54.3661 20 -55.4116
21 -54.4185 22 -54.2558 23 -57.4306 24 -55.5427 25 -55.5397
26 -57.4748 27 -55.4432 28 -55.5491 29 -55.5143 30 -55.3633
31 -57.4106 32 -57.4602 33 -55.3408 34 -54.1427 35 -54.0933
36 -55.4577 37 -53.9063 38 -54.1655 39 -55.5970 40 -54.1631
41 -54.3330 42 -55.2882 43 -54.2869 44 -54.1464 45 -57.3237
46 -55.3486 47 -55.4293 48 -57.3164 49 -55.2963 50 -55.5011
51 -55.2722 52 -55.2167 53 -56.9575 54 -57.5110 55 -55.3986
56 -54.2268 57 -54.3109 58 -55.7206 59 -54.1975 60 -54.2953
61 -56.0028 62 -54.4005 63 -54.5794 64 -55.4265 65 -54.6852
66 -54.5317 67 -57.2329 68 -55.4041 69 -55.4030 70 -57.2933
71 -55.2442 72 -55.3477 73 -55.3935 74 -55.3258 75 -57.3315
76 -57.1822 77 -55.3174 78 -54.1768 79 -54.2323 80 -55.7588
81 -54.1478 82 -54.2004 83 -56.4594 84 -55.0401 85 -55.0406
86 -56.0541 87 -55.1937 88 -54.6314 89 -57.8785 90 -55.6099
91 -55.6181 92 -57.7307 93 -55.4256 94 -55.4521 95 -55.4335
96 -55.4117 97 -57.3601 98 -57.3061 99 -55.4723 100 -54.5646
101 -54.4535 102 -55.8872 103 -54.3362 104 -54.5418 105 -55.4933
106 -53.8206 107 -53.8792 108 -53.6871 109 -54.0090 110 -54.0777
111 -70.2746 112 -70.6231 113 -70.9140 114 -70.8787 115 -70.7028
116 -70.5701 117 -70.6066 118 -70.7005 119 -71.1975 120 -70.8111
121 -77.2527 122 -75.8450 123 -75.8172 124 -75.9457 125 -75.9982
126 -76.8835 127 -76.1022 128 -76.1940 129 -76.1504 130 -76.1632
131 -77.3070 132 -76.0987 133 -75.9475 134 -75.5341 135 -75.7620
136 -77.1943 137 -75.8610 138 -76.0280 139 -76.0157 140 -75.8878
141 -77.1588 142 -76.6973 143 -76.4533 144 -76.0750 145 -75.9944
146 -37.9600 147 -38.1130 148 -37.6253 149 -37.6310 150 -37.7494
151 -37.7612 152 -37.4843 153 -37.5116 154 -37.7514 155 -37.6520
156 -38.4117 157 -38.2187 158 -37.2925 159 -37.4256 160 -36.9709
161 -37.2912 162 -37.3431 163 -37.4360 164 -37.5883 165 -37.4529
166 -38.2904 167 -38.1175 168 -37.2611 169 -37.7269 170 -37.4171
171 -37.4418 172 -37.6289 173 -37.7274 174 -38.0364 175 -37.8717
176 -38.1768 177 -38.2698 178 -37.2742 179 -37.6836 180 -37.3800
181 -37.2097 182 -37.8868 183 -38.1159 184 -38.1932 185 -37.7567
186 -38.3341 187 -38.3697 188 -37.7174 189 -37.7684 190 -37.6143
191 -37.8240 192 -36.9078 193 -37.0667 194 -37.3585 195 -37.5970
196 -39.8503 197 -36.8441
E-fermi : -0.4159 XC(G=0): -7.3488 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9887 2.00000
2 -22.6631 2.00000
3 -22.6364 2.00000
4 -22.6244 2.00000
5 -22.5965 2.00000
6 -22.5772 2.00000
7 -22.5753 2.00000
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9 -22.4696 2.00000
10 -22.4430 2.00000
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99 -11.3314 2.00000
100 -11.2034 2.00000
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103 -11.0428 2.00000
104 -10.9906 2.00000
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111 -10.5493 2.00000
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114 -10.3769 2.00000
115 -10.3325 2.00000
116 -10.2715 2.00000
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119 -10.1870 2.00000
120 -10.1023 2.00000
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130 -9.2230 2.00000
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148 -8.0790 2.00000
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150 -7.9004 2.00000
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160 -7.4207 2.00000
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206 -6.1254 2.00000
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209 -6.0471 2.00000
210 -6.0225 2.00000
211 -6.0036 2.00000
212 -5.9919 2.00000
213 -5.9497 2.00000
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215 -5.9153 2.00000
216 -5.9046 2.00000
217 -5.8906 2.00000
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219 -5.8477 2.00000
220 -5.8260 2.00000
221 -5.7958 2.00000
222 -5.7679 2.00000
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240 -5.3046 2.00000
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245 -5.1960 2.00000
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250 -5.0742 2.00000
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260 -4.7807 2.00000
261 -4.7679 2.00000
262 -4.7396 2.00000
263 -4.6941 2.00000
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268 -4.3965 2.00000
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283 -3.4546 2.00000
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344 -0.6565 2.07077
345 -0.5716 1.96855
346 -0.5519 1.90524
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432 6.7122 0.00000
433 6.7266 0.00000
434 6.7739 0.00000
435 6.7840 0.00000
436 6.8441 0.00000
437 6.8749 0.00000
438 6.9090 0.00000
439 6.9285 0.00000
440 6.9920 0.00000
441 6.9974 0.00000
442 7.0267 0.00000
443 7.0686 0.00000
444 7.1258 0.00000
445 7.1362 0.00000
446 7.1688 0.00000
447 7.1891 0.00000
448 7.2170 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.031 -0.316 -0.105 -0.004 -0.070
-4.358 2.233 0.285 0.052 0.242 0.067 0.003 0.046
-0.450 0.285 1.885 -0.199 0.248 0.204 -0.039 0.035
-0.031 0.052 -0.199 1.399 0.208 -0.039 0.119 0.027
-0.316 0.242 0.248 0.208 1.527 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.64914 108.22960 -2929.69808 -188.46755 2264.00316 1133.30670
Hartree 6016.04523 9678.35138 6541.73678 -315.89637 1157.53349 218.10279
E(xc) -2772.19086 -2774.02422 -2771.62414 1.01814 5.79962 4.89743
Local -10845.53775-18509.21641-12299.06871 531.70716 -3350.50104 -1271.95749
n-local -1259.49361 -1258.22053 -1257.38949 -8.17499 0.17225 -5.20102
augment 137.11647 139.36740 140.90874 -0.37720 2.28485 0.25532
Kinetic 11609.46584 11701.63775 11657.67243 -17.63482 -82.02985 -74.92637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4294398 -18.0606496 -21.6480860 2.1743769 -2.7375195 4.4773454
in kB -13.9759408 -11.7788693 -14.1185384 1.4180941 -1.7853668 2.9200537
external PRESSURE = -13.2911162 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.915E+01 0.473E+01 0.602E+02 0.107E-11 0.355E-13 0.103E-11 -.917E+01 -.477E+01 -.602E+02 -.144E-01 -.941E-02 -.628E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60552 5.98906 11.93088 -0.002048 0.014322 -0.009859
0.29910 6.68796 12.53265 0.005608 -0.005205 0.009171
0.38927 7.96233 11.95429 -0.003823 -0.003476 -0.003878
12.78327 8.07721 10.92034 -0.011224 -0.012081 -0.002422
1.31195 8.90595 12.39191 0.006041 -0.002488 0.012964
2.11897 8.49119 13.44506 0.011430 0.003501 0.012404
2.04161 7.20808 0.46752 0.015684 0.008191 0.016594
1.13664 6.25423 0.01670 0.005951 0.005028 0.010436
2.88833 7.17778 1.68823 -0.006987 0.001011 0.003286
3.01090 9.32150 0.75369 -0.007232 -0.006926 -0.007572
3.65080 9.07349 3.12505 -0.000473 -0.015401 -0.015181
4.58787 10.09517 3.26782 -0.006742 -0.004999 0.006694
4.67689 10.80387 4.46766 0.011874 0.012054 -0.000490
3.82394 10.47083 5.51791 -0.003440 0.008978 0.013781
2.89560 9.42964 5.38425 -0.001175 0.012717 0.018679
2.80946 8.73206 4.19302 -0.011866 0.000294 0.011308
4.46746 12.27171 7.04680 0.003837 0.006362 -0.008998
5.85590 12.37516 7.08209 -0.007097 0.008920 0.006984
6.43722 0.03150 7.66233 0.000292 0.006711 0.006269
5.62750 1.03794 8.19212 -0.011071 0.000048 -0.007060
4.23466 0.94143 8.11392 -0.000351 -0.000598 0.000400
3.66049 13.29238 7.53861 0.006188 -0.006660 0.001559
7.17919 2.06086 9.89402 -0.000290 -0.006894 0.000880
7.29831 3.43038 10.46629 0.005099 0.013072 0.012647
6.34089 4.24587 9.85485 0.001429 0.000241 0.004188
5.65686 3.45011 8.81286 -0.005096 0.006636 -0.002967
6.13641 5.57655 10.20871 0.006735 0.007478 0.002201
7.00883 6.05836 11.17718 -0.002451 -0.000077 -0.008154
7.98630 5.25069 11.76412 -0.000348 0.007430 0.000763
8.15580 3.90589 11.45287 0.000398 0.000483 0.005798
8.83733 6.10358 12.62183 0.011275 -0.006665 -0.000794
7.20133 7.45163 11.66388 0.004735 -0.006455 -0.007871
9.26310 8.56269 12.61550 0.005387 0.013656 0.000318
10.26319 8.50509 0.05556 -0.015176 -0.010475 -0.007653
11.25222 9.47923 0.08915 -0.004093 -0.005841 0.001879
11.22568 10.53519 12.71935 -0.001169 -0.001670 0.012784
10.19502 10.63680 11.78409 0.008111 -0.009072 0.004430
9.21551 9.64985 11.72684 0.001114 -0.007746 -0.002180
12.58078 11.97321 0.44251 0.015322 -0.004092 0.024014
0.44933 12.10529 0.82243 -0.013011 0.003908 0.000208
0.76677 12.50110 2.12890 -0.017702 -0.002276 -0.018889
13.20611 12.79949 3.02296 0.015537 0.002502 0.007268
11.87333 12.77309 2.58795 -0.002188 0.003940 0.001006
11.55624 12.34738 1.31395 -0.012657 0.003185 -0.006402
12.55070 12.32370 5.32186 -0.008839 -0.008581 -0.000936
12.60582 13.03660 6.60523 0.003405 0.007317 0.005804
0.18940 0.48536 6.54005 0.005428 -0.006244 -0.010517
0.67148 0.53740 5.11278 0.010809 0.013729 0.008681
0.61189 1.17217 7.67685 -0.003749 -0.004667 -0.007808
13.31735 0.96609 8.82977 -0.009514 0.002927 0.001865
12.15337 0.20189 8.80681 0.001647 0.006232 0.008660
11.78648 12.89282 7.71467 -0.013611 -0.002453 0.005114
11.45977 0.30833 10.10546 -0.007041 -0.010713 -0.012803
0.04840 1.49395 10.24621 -0.003304 -0.006024 0.011252
11.92450 1.47471 12.26910 0.000319 -0.003991 -0.002917
10.57524 1.48608 12.67286 0.008493 0.002705 0.008712
10.21098 1.92880 0.40692 -0.007092 -0.006155 -0.019418
11.18025 2.39330 1.29789 -0.005746 0.002599 -0.026993
12.52500 2.35922 0.91872 0.003619 -0.001615 -0.000552
12.89805 1.89288 13.19719 -0.012891 0.006849 0.024152
9.78703 3.38464 3.07061 -0.013577 0.005060 -0.009591
8.83531 4.03277 2.27493 -0.006135 0.003862 0.006062
7.77031 4.71548 2.87129 -0.009007 0.007963 0.010681
7.64403 4.75700 4.25911 0.013822 -0.020033 0.004152
8.59164 4.09250 5.05265 -0.001054 0.004324 -0.015017
9.65128 3.40680 4.46848 -0.007156 0.007361 -0.013404
5.40886 5.37877 5.43666 -0.019698 -0.024239 -0.007689
5.13424 6.51819 6.38804 0.007148 -0.008184 -0.007614
6.24371 7.37183 6.37806 -0.007773 -0.000847 0.005855
7.18482 6.88563 5.34597 0.008331 -0.001533 -0.008835
6.39102 8.45139 7.24670 0.005915 0.006008 -0.002874
5.32233 8.65908 8.10751 0.000989 -0.001392 -0.007174
4.16771 7.87455 8.06776 0.008866 -0.000378 -0.003990
4.04178 6.77117 7.21971 0.001925 -0.004165 -0.008702
3.16751 8.49779 8.98166 -0.006889 -0.001252 0.002461
5.12552 9.75767 9.08475 -0.000215 -0.000353 -0.000400
3.06301 10.78705 10.06115 -0.000871 -0.001920 -0.001021
1.69872 10.94187 9.79204 0.002512 0.001594 -0.002751
1.02948 12.11109 10.14444 -0.001527 0.004326 -0.002335
1.73310 13.19143 10.68457 -0.002638 -0.002766 -0.005546
3.06222 12.99244 11.07442 -0.000643 -0.005516 -0.004602
3.72018 11.79493 10.78896 -0.007843 0.013185 -0.000871
1.49407 3.64649 10.09781 0.018081 -0.013551 0.018051
0.09308 3.06898 10.25033 0.017820 0.007147 -0.041473
12.56752 3.59551 9.26103 0.001207 -0.005573 0.017374
12.96689 4.30757 8.18159 -0.010564 -0.001608 0.000882
0.90580 4.52984 7.90480 -0.004553 0.006613 -0.024595
1.86132 4.18774 8.79837 -0.006244 -0.005115 0.013285
11.08145 5.87637 7.96731 -0.000063 0.025038 0.017191
10.87195 6.99927 7.04695 0.005192 -0.008766 0.011720
11.51659 6.70988 5.83537 0.008461 -0.004149 -0.015560
12.30509 5.46437 6.02725 -0.031972 0.033429 0.004720
11.39069 7.53333 4.71797 0.004318 -0.016843 0.016393
10.63198 8.68055 4.93063 -0.000480 0.009304 -0.006418
10.10915 9.01632 6.18118 0.003757 -0.005664 0.019317
10.18779 8.18274 7.28484 -0.000934 -0.006317 0.006695
9.33312 10.26506 6.05377 -0.006774 0.000155 0.006207
10.10004 9.66391 3.95029 0.005544 -0.006891 -0.026577
8.61306 11.69454 4.16894 0.015280 0.013881 0.010157
7.82256 11.58203 3.02061 0.013467 -0.010528 0.015306
7.03112 12.65339 2.60561 0.003777 0.008754 0.012222
7.03238 0.37046 3.35176 -0.001954 0.009128 -0.003970
7.86653 0.49689 4.46846 0.002279 -0.021389 -0.006252
8.65777 12.90645 4.87234 -0.003218 -0.002165 -0.007430
5.58514 1.72800 1.95067 -0.010285 0.000522 0.010498
4.39615 2.45643 2.05643 0.009497 0.004422 -0.005669
3.75378 2.86785 0.89085 0.017475 -0.006109 0.020243
4.27803 2.54797 13.17244 -0.001578 -0.005227 0.029057
5.46264 1.81530 13.09140 -0.013219 0.008335 0.010945
6.13498 1.41127 0.70631 0.010541 -0.001115 -0.004515
12.06887 6.88152 11.01288 0.002600 0.007817 -0.007451
3.38370 8.49800 1.85105 0.008432 -0.018607 -0.006546
6.18709 2.14857 8.88200 -0.003017 0.000732 -0.001120
8.40270 7.44233 12.41904 0.003243 -0.003467 -0.005784
13.38218 13.01982 4.42390 -0.002169 -0.006432 0.014834
12.28237 1.05625 10.94933 0.006310 -0.006939 -0.005785
6.71954 5.63251 4.92388 -0.004706 0.015059 0.009099
3.76805 9.66559 9.51972 0.004263 -0.003879 -0.001203
12.04889 5.03795 7.37517 -0.016113 0.012706 0.010971
9.30813 10.57669 4.69051 0.006404 -0.015619 0.009376
3.78585 11.09882 6.73920 0.003991 0.001901 0.006896
12.17915 4.86740 12.17418 0.004996 -0.013107 0.008187
12.54213 8.98297 10.13509 -0.006228 0.007099 -0.010131
3.08952 6.24463 2.45021 0.002658 0.006970 0.019443
3.32366 10.49317 0.61265 -0.007914 0.005453 -0.006284
12.25461 11.48112 12.72258 0.012162 0.005350 0.002271
7.75938 1.04509 10.23614 -0.001630 -0.000057 0.011175
4.80411 3.82999 8.02186 -0.001607 -0.012701 -0.010244
9.75257 5.73999 13.34284 0.006697 0.010254 0.005328
6.48891 8.42161 11.45285 0.008299 0.001950 -0.006134
10.93085 2.76599 2.61330 0.010184 0.000820 -0.003735
11.94166 11.28988 5.08115 -0.002794 0.006609 0.000920
1.50391 1.27140 4.61262 -0.005013 -0.009380 -0.001210
10.35192 13.31322 10.35738 -0.005854 0.001566 0.003334
2.25894 3.71601 11.06693 -0.012637 -0.005294 -0.023114
1.23428 1.01198 10.88408 -0.002657 -0.005396 0.003014
4.70681 4.43195 5.14772 0.018040 0.009574 -0.002923
8.17694 7.44892 4.90450 0.001067 -0.006574 -0.005509
2.03064 8.09450 9.19800 -0.009911 0.002282 0.004875
5.93964 10.59525 9.42709 -0.013648 0.003451 -0.003770
6.20719 1.44382 3.15397 -0.002601 -0.003547 -0.010860
10.53142 5.67699 9.04927 0.012393 -0.007919 -0.008565
13.05543 4.89783 5.25271 0.004702 -0.000221 -0.017930
8.77785 10.88539 6.95731 0.001066 -0.005458 0.007968
10.24534 9.67982 2.74286 -0.004317 0.006725 -0.011414
1.35779 9.91321 11.98338 -0.006533 -0.004652 -0.006823
1.03950 5.26703 0.46955 0.005574 0.007757 0.007560
5.22543 10.36634 2.42924 -0.006323 -0.002117 -0.008891
5.38994 11.62110 4.56252 -0.007033 -0.002066 0.005936
2.22000 9.20666 6.21100 0.009778 0.015273 -0.001747
2.06894 7.93994 4.08005 0.007064 0.014750 -0.005300
6.50092 11.57174 6.73413 0.003954 -0.004893 -0.007150
7.52110 0.08712 7.75103 -0.002996 -0.000970 0.005010
3.60842 1.72135 8.54139 0.008452 -0.001982 0.004476
2.58265 13.15086 7.53193 0.003014 0.000172 -0.005031
5.37582 6.19762 9.73760 0.008463 -0.008280 -0.006602
8.93221 3.29593 11.91553 -0.008397 0.008303 0.001581
10.28350 7.69426 0.77638 0.001592 0.013667 -0.008076
12.02675 9.43344 0.85317 -0.005937 0.002734 0.010191
10.15428 11.48378 11.10145 0.006470 -0.003301 0.008932
8.41559 9.73686 10.99148 0.024394 -0.000039 0.004347
1.24935 11.85242 0.12611 -0.006234 -0.006388 0.010303
1.81131 12.53569 2.44018 -0.009257 0.004713 0.031512
11.07183 13.06562 3.26538 0.005976 0.002490 0.018696
10.51688 12.28270 0.99443 0.005842 -0.004532 0.007648
1.47685 1.83313 7.64447 0.000579 -0.001046 0.002726
10.92383 12.22386 7.74554 0.009283 0.013547 0.004331
9.80487 1.11265 12.00069 0.007072 -0.002645 -0.019086
9.16257 1.88714 0.70116 -0.002741 0.002174 -0.001600
13.28696 2.67396 1.63416 -0.008341 -0.001457 -0.004211
0.48729 1.85728 12.94764 -0.017967 -0.004713 -0.019679
8.96221 4.07133 1.19629 -0.007411 -0.000020 -0.006086
7.05127 5.25065 2.24814 0.013369 -0.007931 0.011356
8.50404 4.13691 6.14140 0.008289 -0.001619 -0.024166
10.40043 2.90209 5.08161 -0.007902 0.005730 -0.025040
7.26540 9.10266 7.25483 -0.014568 -0.008413 -0.000683
3.14633 6.15348 7.20244 0.003241 0.003053 -0.001407
1.12344 10.14136 9.33473 -0.005992 -0.007274 -0.005421
13.43082 12.13463 9.98323 -0.000409 -0.000135 -0.003310
3.59094 0.32238 11.59309 -0.002155 -0.006220 -0.008926
4.75932 11.67611 11.08400 -0.001920 -0.006569 -0.008102
13.23077 3.36886 11.25838 -0.002228 0.002115 0.029189
11.51019 3.43004 9.46673 0.019479 0.004423 -0.007521
1.17949 5.00477 6.96221 -0.002194 -0.000573 -0.000484
2.91359 4.40313 8.62019 0.016050 -0.001653 -0.011560
11.82486 7.28064 3.74966 -0.010504 0.007872 0.007508
9.73688 8.42994 8.24666 0.005059 -0.004335 -0.008124
7.80281 10.64261 2.46817 -0.004207 0.009413 0.003437
6.37951 12.53751 1.74130 -0.006582 0.003534 -0.010323
7.85020 1.43431 5.02106 0.003786 -0.006672 -0.002847
9.28572 13.00227 5.75631 -0.009121 -0.008334 -0.009696
4.00815 2.70596 3.04563 0.013859 -0.003591 -0.011265
2.83573 3.45250 0.96984 0.002997 -0.001925 -0.002288
5.88273 1.54084 12.12374 -0.003811 -0.006412 -0.009389
7.07260 0.86140 0.62772 -0.018545 0.009133 0.004267
11.28884 6.62837 10.39747 0.006422 -0.000657 0.002032
3.75732 2.87386 12.27416 -0.001049 -0.001471 -0.013624
-----------------------------------------------------------------------------------
total drift: -0.026948 -0.045671 0.051161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6147746954 eV
energy without entropy= -1428.6654157660 energy(sigma->0) = -1428.63165505
d Force = 0.6276269E-03[ 0.480E-03, 0.775E-03] d Energy = 0.6408283E-03-0.132E-04
d Force =-0.2232831E+01[-0.223E+01,-0.223E+01] d Ewald =-0.2232831E+01-0.742E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000641 1 .order -0.000628 -0.000775 -0.000480
(g-gl).g = 0.467E-02 g.g = 0.438E-02 gl.gl = 0.360E-02
g(Force) = 0.438E-02 g(Stress)= 0.000E+00 ortho = 0.112E-03
gamma = 1.29853
trial = 0.17153
opt step = 0.44986 (harmonic = 0.44986) maximal distance =0.00335577
next E = -1428.615151 (d E = -0.00102)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5537011E-05 (-0.3134694E-01)
number of electron 692.0000040 magnetization
augmentation part 29.5002013 magnetization
free energy = -0.142861477172E+04 energy without entropy= -0.142866539735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.5264103E-03 (-0.6700762E-03)
number of electron 692.0000040 magnetization
augmentation part 29.4993328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
0.9495
free energy = -0.142861529813E+04 energy without entropy= -0.142866593424E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.3522669E-04 (-0.1717265E-04)
number of electron 692.0000040 magnetization
augmentation part 29.5000069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
0.9672 1.9295
free energy = -0.142861526291E+04 energy without entropy= -0.142866583251E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.2495450E-05 (-0.9058279E-05)
number of electron 692.0000040 magnetization
augmentation part 29.5000069 magnetization
free energy = -0.142861526041E+04 energy without entropy= -0.142866591369E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1512 2 -55.2398 3 -55.2584 4 -57.1723 5 -55.1038
6 -55.3063 7 -55.3221 8 -55.2074 9 -57.2448 10 -57.2642
11 -55.3569 12 -54.4389 13 -54.3200 14 -55.8704 15 -54.3729
16 -54.4884 17 -55.6877 18 -54.2632 19 -54.3659 20 -55.4116
21 -54.4186 22 -54.2558 23 -57.4298 24 -55.5426 25 -55.5401
26 -57.4755 27 -55.4437 28 -55.5491 29 -55.5147 30 -55.3636
31 -57.4106 32 -57.4588 33 -55.3410 34 -54.1429 35 -54.0936
36 -55.4574 37 -53.9069 38 -54.1662 39 -55.5959 40 -54.1625
41 -54.3317 42 -55.2860 43 -54.2854 44 -54.1459 45 -57.3229
46 -55.3473 47 -55.4279 48 -57.3159 49 -55.2964 50 -55.5006
51 -55.2711 52 -55.2168 53 -56.9568 54 -57.5105 55 -55.3973
56 -54.2259 57 -54.3105 58 -55.7207 59 -54.1975 60 -54.2943
61 -56.0030 62 -54.4008 63 -54.5786 64 -55.4257 65 -54.6850
66 -54.5311 67 -57.2322 68 -55.4028 69 -55.4017 70 -57.2919
71 -55.2437 72 -55.3468 73 -55.3925 74 -55.3255 75 -57.3314
76 -57.1816 77 -55.3166 78 -54.1762 79 -54.2323 80 -55.7589
81 -54.1480 82 -54.2001 83 -56.4603 84 -55.0404 85 -55.0409
86 -56.0549 87 -55.1935 88 -54.6321 89 -57.8796 90 -55.6101
91 -55.6183 92 -57.7288 93 -55.4262 94 -55.4529 95 -55.4332
96 -55.4118 97 -57.3581 98 -57.3055 99 -55.4723 100 -54.5640
101 -54.4533 102 -55.8881 103 -54.3355 104 -54.5421 105 -55.4936
106 -53.8212 107 -53.8794 108 -53.6872 109 -54.0089 110 -54.0770
111 -70.2755 112 -70.6253 113 -70.9133 114 -70.8775 115 -70.7032
116 -70.5720 117 -70.6022 118 -70.7002 119 -71.2002 120 -70.8094
121 -77.2531 122 -75.8418 123 -75.8182 124 -75.9458 125 -75.9965
126 -76.8822 127 -76.1008 128 -76.1961 129 -76.1514 130 -76.1614
131 -77.3080 132 -76.0993 133 -75.9490 134 -75.5339 135 -75.7622
136 -77.1950 137 -75.8642 138 -76.0300 139 -76.0161 140 -75.8881
141 -77.1624 142 -76.6999 143 -76.4479 144 -76.0740 145 -75.9945
146 -37.9610 147 -38.1135 148 -37.6233 149 -37.6323 150 -37.7488
151 -37.7612 152 -37.4830 153 -37.5130 154 -37.7526 155 -37.6525
156 -38.4106 157 -38.2193 158 -37.2951 159 -37.4280 160 -36.9738
161 -37.2944 162 -37.3393 163 -37.4335 164 -37.5870 165 -37.4502
166 -38.2893 167 -38.1193 168 -37.2576 169 -37.7249 170 -37.4163
171 -37.4382 172 -37.6304 173 -37.7302 174 -38.0374 175 -37.8728
176 -38.1767 177 -38.2705 178 -37.2746 179 -37.6829 180 -37.3790
181 -37.2083 182 -37.8885 183 -38.1174 184 -38.1928 185 -37.7582
186 -38.3324 187 -38.3705 188 -37.7200 189 -37.7705 190 -37.6125
191 -37.8224 192 -36.9072 193 -37.0647 194 -37.3580 195 -37.5997
196 -39.8484 197 -36.8460
E-fermi : -0.4155 XC(G=0): -7.3486 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9926 2.00000
2 -22.6641 2.00000
3 -22.6367 2.00000
4 -22.6257 2.00000
5 -22.5967 2.00000
6 -22.5814 2.00000
7 -22.5774 2.00000
8 -22.5419 2.00000
9 -22.4648 2.00000
10 -22.4467 2.00000
11 -22.4048 2.00000
12 -22.3937 2.00000
13 -22.3512 2.00000
14 -22.2879 2.00000
15 -22.2241 2.00000
16 -22.1054 2.00000
17 -22.0908 2.00000
18 -21.9865 2.00000
19 -21.9378 2.00000
20 -21.8909 2.00000
21 -21.8831 2.00000
22 -21.8742 2.00000
23 -21.7959 2.00000
24 -21.7394 2.00000
25 -21.4900 2.00000
26 -20.2798 2.00000
27 -19.9480 2.00000
28 -19.8850 2.00000
29 -19.8767 2.00000
30 -19.7629 2.00000
31 -19.7284 2.00000
32 -19.7214 2.00000
33 -19.6901 2.00000
34 -19.6479 2.00000
35 -19.3818 2.00000
36 -18.1648 2.00000
37 -18.1009 2.00000
38 -17.9611 2.00000
39 -17.9287 2.00000
40 -17.7498 2.00000
41 -17.2855 2.00000
42 -17.1256 2.00000
43 -17.1105 2.00000
44 -16.9789 2.00000
45 -16.9025 2.00000
46 -16.8417 2.00000
47 -16.7626 2.00000
48 -16.6858 2.00000
49 -16.5903 2.00000
50 -16.4192 2.00000
51 -16.0236 2.00000
52 -15.9535 2.00000
53 -15.8583 2.00000
54 -15.7524 2.00000
55 -15.6211 2.00000
56 -15.3572 2.00000
57 -15.2734 2.00000
58 -15.2503 2.00000
59 -15.0652 2.00000
60 -15.0050 2.00000
61 -14.9817 2.00000
62 -14.7838 2.00000
63 -14.7544 2.00000
64 -14.7202 2.00000
65 -14.4209 2.00000
66 -14.3462 2.00000
67 -14.2862 2.00000
68 -14.2150 2.00000
69 -14.1973 2.00000
70 -14.1760 2.00000
71 -14.0838 2.00000
72 -14.0238 2.00000
73 -13.9852 2.00000
74 -13.9687 2.00000
75 -13.9287 2.00000
76 -13.8704 2.00000
77 -13.7173 2.00000
78 -13.6617 2.00000
79 -13.4970 2.00000
80 -13.3941 2.00000
81 -13.0407 2.00000
82 -12.9208 2.00000
83 -12.8815 2.00000
84 -12.7824 2.00000
85 -12.6611 2.00000
86 -12.5611 2.00000
87 -12.5441 2.00000
88 -12.5085 2.00000
89 -12.4459 2.00000
90 -12.2863 2.00000
91 -12.1707 2.00000
92 -11.9983 2.00000
93 -11.9617 2.00000
94 -11.7390 2.00000
95 -11.6944 2.00000
96 -11.6197 2.00000
97 -11.4649 2.00000
98 -11.4504 2.00000
99 -11.3321 2.00000
100 -11.2033 2.00000
101 -11.1609 2.00000
102 -11.0742 2.00000
103 -11.0429 2.00000
104 -10.9903 2.00000
105 -10.9693 2.00000
106 -10.8939 2.00000
107 -10.8303 2.00000
108 -10.6902 2.00000
109 -10.6494 2.00000
110 -10.5743 2.00000
111 -10.5498 2.00000
112 -10.5260 2.00000
113 -10.4225 2.00000
114 -10.3768 2.00000
115 -10.3330 2.00000
116 -10.2714 2.00000
117 -10.2648 2.00000
118 -10.2035 2.00000
119 -10.1868 2.00000
120 -10.1032 2.00000
121 -10.0607 2.00000
122 -10.0052 2.00000
123 -9.9238 2.00000
124 -9.8047 2.00000
125 -9.7118 2.00000
126 -9.5744 2.00000
127 -9.4763 2.00000
128 -9.4165 2.00000
129 -9.3338 2.00000
130 -9.2226 2.00000
131 -9.1724 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3802.66393 108.76862 -2926.59747 -186.47208 2263.89239 1134.97829
Hartree 6016.72328 9679.11324 6543.76520 -314.70175 1157.75740 218.77199
E(xc) -2772.22825 -2774.05904 -2771.65427 1.02089 5.79767 4.90122
Local -10846.20532-18510.52046-12304.05778 528.61835 -3350.70965 -1274.13038
n-local -1259.53041 -1258.26052 -1257.45102 -8.18414 0.17353 -5.20521
augment 137.11654 139.36968 140.91337 -0.37908 2.28594 0.25366
Kinetic 11609.68421 11701.85731 11657.89686 -17.72250 -81.88963 -75.04905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2894951 -17.9167842 -21.3707322 2.1796880 -2.6923592 4.5205123
in kB -13.8846711 -11.6850425 -13.9376527 1.4215580 -1.7559140 2.9482064
external PRESSURE = -13.1691221 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.655E+02 0.181E+02 0.125E+02 -.697E+02 -.203E+02 -.162E+02 0.418E+01 0.217E+01 0.372E+01 0.192E-02 0.222E-04 0.410E-03
0.653E+02 0.123E+02 -.871E+01 -.709E+02 -.125E+02 0.103E+02 0.556E+01 0.249E+00 -.155E+01 0.223E-02 0.349E-03 -.960E-03
-.623E+02 -.319E+02 -.495E+02 0.663E+02 0.335E+02 0.533E+02 -.404E+01 -.165E+01 -.382E+01 -.454E-03 -.420E-03 -.266E-03
-.710E+02 -.820E+01 -.314E+02 0.767E+02 0.798E+01 0.301E+02 -.575E+01 0.222E+00 0.131E+01 -.158E-02 -.421E-03 0.177E-03
0.116E+02 -.739E+01 0.424E+02 -.109E+02 0.770E+01 -.483E+02 -.738E+00 -.307E+00 0.589E+01 0.125E-02 0.631E-03 -.154E-03
0.483E+02 -.340E+02 0.472E+02 -.522E+02 0.368E+02 -.505E+02 0.385E+01 -.283E+01 0.330E+01 0.105E-02 0.805E-03 -.277E-03
-.181E+01 0.148E+02 -.594E+02 0.136E+01 -.146E+02 0.650E+02 0.455E+00 -.212E+00 -.568E+01 0.235E-03 0.718E-03 0.820E-03
-.375E+02 0.286E+02 -.381E+02 0.415E+02 -.312E+02 0.412E+02 -.398E+01 0.266E+01 -.319E+01 0.552E-03 0.194E-03 0.107E-02
-.403E+02 -.251E+02 -.987E+01 0.450E+02 0.287E+02 0.996E+01 -.472E+01 -.359E+01 -.914E-01 0.502E-03 -.423E-03 0.343E-03
0.555E+02 0.319E+02 0.184E+02 -.603E+02 -.353E+02 -.185E+02 0.485E+01 0.338E+01 0.994E-01 -.135E-03 0.241E-03 0.188E-03
0.415E+02 0.310E+02 0.385E+02 -.447E+02 -.355E+02 -.409E+02 0.323E+01 0.445E+01 0.243E+01 -.348E-03 0.774E-04 0.414E-03
0.479E+02 0.297E+02 0.110E+02 -.538E+02 -.297E+02 -.118E+02 0.588E+01 0.313E-01 0.836E+00 -.513E-03 -.202E-03 0.930E-03
-.455E+02 -.330E+02 -.479E+02 0.483E+02 0.372E+02 0.507E+02 -.281E+01 -.425E+01 -.280E+01 -.402E-03 -.371E-03 -.491E-03
-.678E+02 -.666E+01 -.525E+02 0.736E+02 0.599E+01 0.540E+02 -.575E+01 0.667E+00 -.156E+01 0.427E-05 -.465E-05 0.718E-04
0.666E+01 -.259E+02 -.576E+02 -.839E+01 0.276E+02 0.628E+02 0.172E+01 -.167E+01 -.519E+01 -.117E-02 -.509E-03 0.244E-03
0.734E+02 0.115E+02 -.216E+00 -.791E+02 -.123E+02 0.135E+01 0.572E+01 0.795E+00 -.114E+01 -.238E-03 -.916E-04 0.547E-03
-.338E+02 -.269E+02 0.654E+02 0.353E+02 0.294E+02 -.706E+02 -.153E+01 -.247E+01 0.516E+01 -.762E-04 0.215E-03 0.601E-03
-.414E+02 -.186E+02 0.139E+02 0.472E+02 0.197E+02 -.149E+02 -.577E+01 -.111E+01 0.980E+00 -.456E-03 0.322E-04 0.112E-03
-.407E+02 0.219E+02 0.637E+02 0.430E+02 -.233E+02 -.689E+02 -.232E+01 0.137E+01 0.523E+01 0.926E-04 0.694E-03 -.442E-03
0.240E+02 -.181E+02 -.574E+02 -.264E+02 0.194E+02 0.626E+02 0.241E+01 -.138E+01 -.521E+01 0.784E-03 -.318E-03 0.357E-03
0.227E+02 0.500E+02 0.551E+02 -.228E+02 -.550E+02 -.581E+02 0.441E-01 0.504E+01 0.299E+01 0.555E-03 -.129E-02 -.144E-02
0.379E+02 0.216E+02 0.617E+02 -.414E+02 -.222E+02 -.663E+02 0.351E+01 0.636E+00 0.466E+01 -.167E-03 -.225E-02 -.172E-02
0.170E+00 -.463E+02 -.372E+02 -.289E+00 0.514E+02 0.401E+02 0.121E+00 -.507E+01 -.294E+01 0.146E-02 0.112E-02 0.254E-02
-.275E+02 -.341E+02 -.468E+02 0.308E+02 0.346E+02 0.516E+02 -.331E+01 -.501E+00 -.478E+01 0.135E-02 0.106E-03 0.859E-03
0.380E+02 -.162E+02 -.447E+02 -.401E+02 0.175E+02 0.500E+02 0.208E+01 -.137E+01 -.533E+01 -.255E-02 0.152E-02 0.103E-02
0.440E+02 -.294E+02 -.178E+02 -.488E+02 0.325E+02 0.183E+02 0.482E+01 -.311E+01 -.442E+00 -.167E-02 0.754E-03 -.652E-04
-.145E+02 0.258E+02 0.251E+02 0.168E+02 -.273E+02 -.302E+02 -.223E+01 0.149E+01 0.507E+01 0.851E-03 -.266E-03 -.137E-02
-.398E+02 0.358E+02 0.209E+02 0.447E+02 -.388E+02 -.214E+02 -.494E+01 0.292E+01 0.476E+00 0.217E-02 -.901E-03 -.249E-02
0.559E+02 0.262E+01 0.320E+02 -.615E+02 -.446E+01 -.363E+02 0.554E+01 0.184E+01 0.435E+01 -.520E-03 0.208E-03 -.191E-03
0.988E+01 -.183E+02 0.176E+02 -.128E+02 0.201E+02 -.225E+02 0.291E+01 -.183E+01 0.485E+01 -.132E-02 0.835E-03 -.214E-02
-----------------------------------------------------------------------------------------------
0.912E+01 0.470E+01 0.603E+02 -.421E-12 0.120E-11 0.129E-11 -.911E+01 -.473E+01 -.602E+02 -.287E-01 -.153E-01 -.122E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60620 5.98919 11.93115 -0.015025 -0.021696 -0.000917
0.29943 6.68789 12.53325 0.004587 -0.005709 0.009236
0.38956 7.96216 11.95483 0.007925 0.007716 0.000935
12.78406 8.07708 10.92103 -0.024056 -0.010486 -0.014986
1.31225 8.90615 12.39235 -0.004904 -0.010994 0.005103
2.11874 8.49127 13.44560 0.014951 0.004153 0.012846
2.04143 7.20836 0.46821 0.006919 -0.003784 0.013629
1.13660 6.25407 0.01749 0.013499 0.010845 0.013184
2.88781 7.17835 1.68894 -0.006309 -0.005275 0.000281
3.01050 9.32134 0.75408 0.002036 0.021964 -0.012313
3.65051 9.07409 3.12489 -0.010848 -0.023109 0.002049
4.58749 10.09548 3.26751 0.004901 0.002130 -0.002348
4.67687 10.80414 4.46727 0.005459 0.006993 0.004114
3.82373 10.47122 5.51757 0.005885 0.016486 0.015864
2.89537 9.43029 5.38453 -0.008878 0.002888 0.015070
2.80911 8.73287 4.19327 -0.006348 -0.001508 -0.000997
4.46783 12.27199 7.04635 0.000648 0.008482 -0.004676
5.85634 12.37544 7.08206 -0.008922 0.001109 0.000921
6.43750 0.03155 7.66261 -0.006341 0.009014 0.008618
5.62740 1.03777 8.19242 -0.003107 0.006775 -0.003964
4.23465 0.94154 8.11405 0.001322 -0.003956 0.000747
3.66074 13.29252 7.53851 0.008593 -0.009443 -0.002032
7.17871 2.06098 9.89450 0.005216 -0.015573 0.001600
7.29831 3.43042 10.46659 -0.001720 0.010319 0.005481
6.34112 4.24587 9.85486 -0.004109 0.012694 0.003687
5.65685 3.45024 8.81283 0.009019 -0.003336 0.008240
6.13682 5.57685 10.20841 0.000517 0.000570 -0.004570
7.00918 6.05851 11.17683 -0.001354 0.000604 -0.007089
7.98636 5.25088 11.76404 0.000764 -0.010184 -0.003523
8.15568 3.90577 11.45304 0.003430 0.011938 0.013154
8.83738 6.10339 12.62161 0.008320 0.008242 -0.003131
7.20204 7.45157 11.66327 -0.003012 0.007509 -0.007983
9.26339 8.56292 12.61518 0.005884 0.009913 0.002684
10.26294 8.50485 0.05588 -0.004220 0.008071 -0.015791
11.25228 9.47908 0.09016 -0.023786 -0.006022 -0.011451
11.22557 10.53532 12.72043 0.008739 0.000079 0.012461
10.19572 10.63718 11.78418 -0.000171 -0.026373 0.014709
9.21598 9.65009 11.72636 0.018883 -0.005273 0.008672
12.58089 11.97282 0.44417 0.005016 0.000835 0.017573
0.44927 12.10523 0.82403 0.001412 0.000320 -0.008593
0.76629 12.50117 2.13040 0.000474 -0.000434 -0.014705
13.20598 12.79970 3.02432 0.005694 0.001197 -0.000544
11.87328 12.77318 2.58938 -0.012767 0.005094 -0.002123
11.55609 12.34748 1.31545 -0.014276 -0.000555 -0.012666
12.55026 12.32416 5.32236 -0.005766 0.000063 0.004635
12.60549 13.03694 6.60535 -0.014784 0.002087 0.027084
0.18892 0.48542 6.54021 0.018690 0.006994 0.000068
0.67133 0.53738 5.11315 -0.001210 0.004720 0.025262
0.61199 1.17239 7.67691 -0.011306 -0.011071 -0.007441
13.31702 0.96619 8.82983 0.007631 0.009401 -0.013562
12.15316 0.20225 8.80689 -0.007382 -0.011306 -0.014315
11.78566 12.89276 7.71479 0.010244 0.015265 0.004451
11.45987 0.30844 10.10514 -0.009642 -0.014959 -0.017406
0.04834 1.49377 10.24603 0.000414 -0.003526 0.007386
11.92437 1.47459 12.26784 -0.004125 0.001615 0.016517
10.57509 1.48594 12.67165 0.003588 -0.007143 -0.006813
10.21093 1.92853 0.40553 -0.023632 -0.002795 -0.013728
11.17983 2.39320 1.29654 0.005513 0.005632 -0.017141
12.52486 2.35889 0.91774 -0.001750 0.001935 0.007818
12.89757 1.89288 13.19636 0.004166 -0.000793 0.006841
9.78651 3.38492 3.06914 -0.020674 0.008511 0.000378
8.83442 4.03338 2.27354 0.002486 -0.004149 0.027049
7.76987 4.71600 2.87102 0.004073 -0.001115 0.017566
7.64445 4.75700 4.25907 0.004672 -0.014888 0.004035
8.59205 4.09247 5.05254 0.008774 -0.002384 -0.029116
9.65156 3.40681 4.46747 -0.022162 0.017433 -0.025995
5.40873 5.37845 5.43677 0.015376 0.016642 0.000976
5.13423 6.51794 6.38791 -0.008261 -0.009603 -0.000590
6.24342 7.37142 6.37802 0.004685 0.016619 0.012677
7.18495 6.88566 5.34624 -0.025659 -0.026086 -0.001660
6.39100 8.45136 7.24639 -0.007771 0.000843 0.000983
5.32188 8.65910 8.10703 0.016821 0.001925 -0.011078
4.16747 7.87457 8.06745 0.006153 -0.011041 -0.011375
4.04145 6.77098 7.21943 0.011340 0.001387 -0.007712
3.16738 8.49759 8.98129 -0.002151 0.003307 0.003810
5.12520 9.75787 9.08417 -0.002410 -0.010213 -0.006355
3.06268 10.78678 10.06045 0.002990 0.002641 0.002714
1.69847 10.94146 9.79145 0.001167 0.000966 -0.001996
1.02934 12.11068 10.14376 -0.004525 0.012620 0.001103
1.73310 13.19110 10.68374 0.000023 -0.003136 -0.003353
3.06232 12.99213 11.07379 -0.005134 -0.000354 -0.003675
3.72001 11.79465 10.78829 -0.002830 0.006701 -0.001382
1.49413 3.64624 10.09710 0.028230 -0.017461 0.020824
0.09305 3.06857 10.25024 0.028552 0.018250 -0.055562
12.56798 3.59555 9.26070 -0.002807 -0.011583 0.024211
12.96713 4.30743 8.18129 -0.010308 0.003493 0.001847
0.90602 4.52967 7.90423 -0.009034 0.011863 -0.031050
1.86172 4.18767 8.79738 -0.012456 -0.012144 0.030622
11.08189 5.87703 7.96789 0.002351 0.031058 -0.001767
10.87197 6.99959 7.04737 0.007796 -0.000464 0.001218
11.51664 6.71010 5.83552 0.002472 -0.012920 0.012628
12.30454 5.46453 6.02848 0.001639 0.011604 -0.041159
11.39067 7.53299 4.71816 0.004027 -0.006699 -0.000174
10.63194 8.68036 4.93075 0.000494 0.004866 0.003588
10.10902 9.01618 6.18157 0.008039 0.003226 -0.013477
10.18762 8.18319 7.28506 0.003187 -0.025979 0.019363
9.33317 10.26479 6.05331 -0.005553 -0.002010 0.004479
10.10013 9.66364 3.95046 -0.001352 0.000169 -0.020692
8.61297 11.69486 4.16904 0.016663 0.005255 0.008804
7.82241 11.58182 3.02060 0.016491 0.003667 0.026860
7.03099 12.65302 2.60510 0.010440 0.020539 0.026083
7.03237 0.37045 3.35129 0.013073 -0.011990 0.001301
7.86652 0.49680 4.46820 0.000053 -0.015662 -0.007341
8.65780 12.90673 4.87275 -0.003163 -0.008965 -0.009201
5.58535 1.72800 1.95090 -0.008437 0.000237 0.005750
4.39663 2.45650 2.05698 0.006571 0.004060 0.001818
3.75427 2.86753 0.89142 0.005269 0.002919 0.016352
4.27794 2.54757 13.17276 -0.004220 -0.002828 0.033984
5.46228 1.81503 13.09139 -0.002346 0.003362 0.012620
6.13478 1.41132 0.70637 0.001954 0.002069 -0.001607
12.06940 6.88123 11.01325 0.000102 0.013220 -0.013742
3.38346 8.49812 1.85134 0.009910 -0.009730 -0.007743
6.18695 2.14849 8.88244 -0.007398 0.003101 -0.004115
8.40317 7.44244 12.41860 -0.001182 -0.006070 -0.009517
13.38179 13.02006 4.42466 0.005912 -0.005205 0.012360
12.28250 1.05610 10.94868 0.005492 -0.004439 0.005717
6.71979 5.63228 4.92418 -0.001817 0.014645 0.007677
3.76782 9.66570 9.51907 0.003109 -0.009116 -0.000381
12.04861 5.03830 7.37572 -0.003883 0.005987 0.007876
9.30794 10.57663 4.69035 0.011882 -0.020543 0.008596
3.78589 11.09915 6.73883 0.009257 0.007242 0.009518
12.18011 4.86696 12.17466 0.012853 0.014631 0.000792
12.54292 8.98297 10.13579 -0.005209 0.001712 -0.006072
3.08867 6.24539 2.45113 0.004684 -0.000426 0.023644
3.32317 10.49336 0.61284 -0.012418 -0.016336 -0.003174
12.25473 11.48134 12.72392 0.007818 0.000465 0.005924
7.75868 1.04510 10.23688 -0.001106 0.000753 0.011025
4.80446 3.82984 8.02167 -0.012341 -0.006068 -0.019314
9.75227 5.74004 13.34287 0.017685 0.003199 0.012190
6.48952 8.42159 11.45196 0.012523 -0.002762 -0.004249
10.93019 2.76616 2.61192 0.013686 -0.001436 -0.008440
11.94082 11.29079 5.08193 -0.009764 -0.010657 -0.005889
1.50400 1.27110 4.61361 0.008137 0.001786 -0.014495
10.35206 13.31315 10.35673 -0.011210 0.000891 0.008147
2.25937 3.71495 11.06610 -0.017520 -0.001911 -0.029710
1.23454 1.01181 10.88325 -0.004278 -0.008637 0.005393
4.70693 4.43235 5.14789 -0.013116 -0.034508 -0.016622
8.17633 7.44917 4.90485 0.033372 0.010319 -0.018625
2.03075 8.09405 9.19791 -0.015897 0.001922 0.006779
5.93951 10.59527 9.42611 -0.010221 0.010124 0.001021
6.20792 1.44374 3.15386 -0.013023 0.007714 -0.014410
10.53239 5.67782 9.04963 -0.005061 -0.012707 0.022023
13.05513 4.89735 5.25361 -0.021424 0.020509 0.008121
8.77798 10.88503 6.95662 -0.010087 0.007211 0.027501
10.24539 9.67961 2.74320 -0.000803 0.004788 -0.025501
1.35825 9.91325 11.98346 -0.006711 -0.004459 -0.006134
1.03978 5.26682 0.47049 0.004625 0.010709 0.005738
5.22499 10.36650 2.42853 -0.009709 -0.003498 -0.002087
5.39049 11.62070 4.56202 -0.005783 0.002398 0.007593
2.21984 9.20670 6.21145 0.014904 0.019618 -0.006546
2.06865 7.94082 4.07993 0.005429 0.013075 -0.003424
6.50152 11.57212 6.73378 0.001485 -0.002544 -0.005291
7.52121 0.08695 7.75195 0.000924 0.000606 0.004695
3.60846 1.72112 8.54211 0.007613 -0.000991 0.003842
2.58302 13.15093 7.53167 -0.000649 -0.000771 -0.004981
5.37620 6.19785 9.73687 0.013014 -0.010518 -0.003421
8.93187 3.29571 11.91586 -0.007566 0.008076 0.002140
10.28324 7.69400 0.77632 -0.000445 0.007673 -0.003595
12.02631 9.43345 0.85440 -0.001468 0.001770 0.013965
10.15524 11.48393 11.10167 0.007708 0.003543 0.004377
8.41688 9.73674 10.99049 0.017033 0.001212 -0.001047
1.25014 11.85252 0.12804 -0.017852 -0.004536 0.016065
1.81086 12.53586 2.44226 -0.013977 0.004287 0.027436
11.07156 13.06567 3.26669 0.008435 0.002941 0.017803
10.51650 12.28301 0.99568 0.015029 -0.004293 0.010164
1.47743 1.83306 7.64416 -0.006638 -0.005389 0.004473
10.92320 12.22377 7.74574 0.006923 0.012195 0.004465
9.80469 1.11193 11.99938 0.013016 0.001852 -0.012505
9.16227 1.88672 0.69961 0.003702 0.003129 -0.002189
13.28734 2.67335 1.63295 -0.014222 -0.001720 -0.004885
0.48698 1.85703 12.94626 -0.026557 -0.003438 -0.014496
8.96097 4.07187 1.19496 -0.007665 0.000474 -0.008685
7.05088 5.25126 2.24853 0.004261 -0.001822 0.006486
8.50492 4.13661 6.14129 0.007385 -0.001116 -0.023495
10.40075 2.90202 5.08001 -0.001402 0.001605 -0.021810
7.26535 9.10269 7.25459 -0.015402 -0.009491 -0.001328
3.14601 6.15335 7.20227 0.002472 0.002228 -0.001982
1.12311 10.14084 9.33456 -0.006595 -0.008282 -0.006910
13.43056 12.13436 9.98272 0.002521 -0.000464 -0.003128
3.59119 0.32204 11.59264 -0.005418 -0.009150 -0.011425
4.75925 11.67546 11.08336 -0.006264 -0.005477 -0.009313
13.23103 3.36909 11.25799 -0.004523 0.002357 0.034523
11.51079 3.43037 9.46650 0.013046 0.004142 -0.006904
1.17942 5.00474 6.96170 -0.002076 -0.000038 -0.002872
2.91401 4.40301 8.61930 0.015780 -0.002015 -0.011561
11.82474 7.27995 3.74963 -0.013357 0.010113 0.014455
9.73647 8.43003 8.24682 0.004821 -0.002271 -0.007119
7.80256 10.64236 2.46884 -0.003267 0.000838 -0.001809
6.37981 12.53725 1.74078 -0.012115 0.001864 -0.016691
7.85010 1.43450 5.02044 0.003081 -0.008321 -0.003588
9.28539 13.00249 5.75730 -0.013873 -0.008884 -0.018468
4.00873 2.70621 3.04639 0.016086 -0.004530 -0.017752
2.83638 3.45274 0.97053 0.006668 -0.005614 -0.002938
5.88278 1.54057 12.12380 -0.006864 -0.005793 -0.007317
7.07194 0.86147 0.62798 -0.006295 0.002699 0.001830
11.28957 6.62779 10.39732 0.012845 0.002118 0.008015
3.75724 2.87340 12.27472 -0.005969 0.001324 -0.018113
-----------------------------------------------------------------------------------
total drift: -0.024839 -0.049355 0.058694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6152604117 eV
energy without entropy= -1428.6659136912 energy(sigma->0) = -1428.63214484
d Force = 0.4178324E-03[ 0.572E-04, 0.778E-03] d Energy = 0.4857163E-03-0.679E-04
d Force =-0.3624800E+01[-0.363E+01,-0.362E+01] d Ewald =-0.3624800E+01 0.397E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5483406E-03 (-0.1074247E-01)
number of electron 692.0000041 magnetization
augmentation part 29.5008313 magnetization
free energy = -0.142861581125E+04 energy without entropy= -0.142866646839E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1746322E-03 (-0.2301624E-03)
number of electron 692.0000041 magnetization
augmentation part 29.5001833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9806
0.9806
free energy = -0.142861598588E+04 energy without entropy= -0.142866663609E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1227833E-04 (-0.6578792E-05)
number of electron 692.0000041 magnetization
augmentation part 29.5005321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
0.9863 1.9639
free energy = -0.142861597360E+04 energy without entropy= -0.142866660049E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.4228641E-06 (-0.3278205E-05)
number of electron 692.0000041 magnetization
augmentation part 29.5005321 magnetization
free energy = -0.142861597318E+04 energy without entropy= -0.142866664896E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1519 2 -55.2398 3 -55.2583 4 -57.1721 5 -55.1039
6 -55.3062 7 -55.3219 8 -55.2075 9 -57.2438 10 -57.2641
11 -55.3560 12 -54.4387 13 -54.3195 14 -55.8703 15 -54.3724
16 -54.4874 17 -55.6871 18 -54.2633 19 -54.3660 20 -55.4114
21 -54.4184 22 -54.2555 23 -57.4304 24 -55.5428 25 -55.5402
26 -57.4755 27 -55.4434 28 -55.5490 29 -55.5149 30 -55.3634
31 -57.4108 32 -57.4585 33 -55.3409 34 -54.1425 35 -54.0938
36 -55.4575 37 -53.9070 38 -54.1660 39 -55.5966 40 -54.1628
41 -54.3317 42 -55.2864 43 -54.2858 44 -54.1465 45 -57.3231
46 -55.3470 47 -55.4275 48 -57.3161 49 -55.2958 50 -55.5003
51 -55.2707 52 -55.2162 53 -56.9574 54 -57.5103 55 -55.3970
56 -54.2256 57 -54.3104 58 -55.7205 59 -54.1971 60 -54.2938
61 -56.0022 62 -54.4016 63 -54.5789 64 -55.4263 65 -54.6851
66 -54.5310 67 -57.2336 68 -55.4030 69 -55.4019 70 -57.2922
71 -55.2430 72 -55.3465 73 -55.3926 74 -55.3254 75 -57.3317
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81 -54.1479 82 -54.1998 83 -56.4592 84 -55.0401 85 -55.0397
86 -56.0538 87 -55.1925 88 -54.6314 89 -57.8786 90 -55.6103
91 -55.6184 92 -57.7275 93 -55.4267 94 -55.4533 95 -55.4336
96 -55.4124 97 -57.3579 98 -57.3064 99 -55.4717 100 -54.5641
101 -54.4535 102 -55.8872 103 -54.3352 104 -54.5420 105 -55.4923
106 -53.8198 107 -53.8786 108 -53.6865 109 -54.0085 110 -54.0754
111 -70.2754 112 -70.6249 113 -70.9135 114 -70.8772 115 -70.7051
116 -70.5732 117 -70.6045 118 -70.7011 119 -71.1991 120 -70.8095
121 -77.2527 122 -75.8438 123 -75.8171 124 -75.9440 125 -75.9985
126 -76.8814 127 -76.1018 128 -76.1950 129 -76.1510 130 -76.1615
131 -77.3052 132 -76.0991 133 -75.9485 134 -75.5347 135 -75.7645
136 -77.1946 137 -75.8633 138 -76.0269 139 -76.0160 140 -75.8874
141 -77.1615 142 -76.6983 143 -76.4475 144 -76.0721 145 -75.9951
146 -37.9601 147 -38.1135 148 -37.6229 149 -37.6336 150 -37.7512
151 -37.7621 152 -37.4812 153 -37.5133 154 -37.7528 155 -37.6520
156 -38.4113 157 -38.2207 158 -37.2955 159 -37.4257 160 -36.9724
161 -37.2954 162 -37.3410 163 -37.4323 164 -37.5867 165 -37.4529
166 -38.2870 167 -38.1196 168 -37.2564 169 -37.7265 170 -37.4180
171 -37.4390 172 -37.6281 173 -37.7315 174 -38.0377 175 -37.8716
176 -38.1774 177 -38.2695 178 -37.2735 179 -37.6834 180 -37.3796
181 -37.2081 182 -37.8822 183 -38.1201 184 -38.1952 185 -37.7535
186 -38.3340 187 -38.3731 188 -37.7199 189 -37.7672 190 -37.6110
191 -37.8226 192 -36.9081 193 -37.0642 194 -37.3560 195 -37.6016
196 -39.8491 197 -36.8425
E-fermi : -0.4156 XC(G=0): -7.3485 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6645 2.00000
3 -22.6374 2.00000
4 -22.6251 2.00000
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344 -0.6554 2.07070
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353 1.6017 -0.00000
354 1.6186 -0.00000
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356 1.7925 -0.00000
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358 1.9125 -0.00000
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363 2.9144 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.449 -0.032 -0.315 -0.105 -0.004 -0.070
-4.357 2.232 0.284 0.052 0.241 0.067 0.003 0.046
-0.449 0.284 1.885 -0.199 0.248 0.204 -0.039 0.035
-0.032 0.052 -0.199 1.400 0.208 -0.039 0.119 0.027
-0.315 0.241 0.248 0.208 1.527 0.035 0.027 0.131
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3803.08083 109.31976 -2924.68360 -185.79038 2264.25680 1135.52635
Hartree 6016.90474 9679.66714 6545.05268 -314.08221 1158.03854 219.00450
E(xc) -2772.25438 -2774.08174 -2771.67442 1.02154 5.79732 4.90260
Local -10846.04281-18511.60673-12307.18325 527.29457 -3351.35028 -1274.87128
n-local -1259.53581 -1258.28040 -1257.47487 -8.18081 0.16702 -5.21144
augment 137.11096 139.36362 140.90710 -0.37933 2.28830 0.25262
Kinetic 11609.84770 11701.97874 11658.00939 -17.76073 -81.82078 -75.06102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2360369 -17.8252283 -21.2325939 2.1226536 -2.6230834 4.5423291
in kB -13.8498065 -11.6253313 -13.8475611 1.3843610 -1.7107334 2.9624350
external PRESSURE = -13.1075663 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.482E+02 -.131E+02 -.769E+02 0.517E+02 0.142E+02 0.791E+02 -.354E+01 -.113E+01 -.227E+01 -.155E-02 0.642E-04 0.492E-03
-.556E+02 0.703E+02 -.960E+02 0.561E+02 -.710E+02 0.966E+02 -.518E+00 0.652E+00 -.583E+00 -.203E-02 0.677E-03 0.266E-03
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-----------------------------------------------------------------------------------------------
0.917E+01 0.464E+01 0.604E+02 0.295E-12 -.639E-13 0.323E-12 -.918E+01 -.467E+01 -.603E+02 -.171E-01 -.115E-01 -.106E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60640 5.98902 11.93129 -0.003243 -0.006509 0.000515
0.29965 6.68779 12.53368 0.001468 -0.000786 0.004267
0.38980 7.96215 11.95514 0.002646 -0.000899 0.001507
12.78423 8.07690 10.92125 -0.018176 -0.002985 -0.014722
1.31236 8.90613 12.39265 -0.002940 -0.006699 0.003978
2.11878 8.49136 13.44603 0.008131 0.000943 0.005300
2.04141 7.20847 0.46873 0.003808 -0.003246 0.010025
1.13672 6.25410 0.01807 0.010414 0.008899 0.010284
2.88745 7.17860 1.68933 0.000178 -0.011550 0.008192
3.01031 9.32149 0.75416 0.000838 0.004151 -0.005998
3.65024 9.07416 3.12482 -0.005587 -0.014144 0.009829
4.58734 10.09567 3.26732 0.000070 -0.001161 -0.001305
4.67692 10.80436 4.46710 -0.001577 -0.000348 0.003694
3.82369 10.47161 5.51756 0.004966 0.010677 0.010823
2.89515 9.43067 5.38485 0.000287 0.005354 -0.001819
2.80885 8.73329 4.19339 -0.000866 0.004160 0.000400
4.46804 12.27224 7.04605 0.000558 0.005801 -0.002579
5.85648 12.37560 7.08205 -0.001467 -0.001428 -0.001691
6.43758 0.03168 7.66286 -0.005361 0.004076 0.006334
5.62731 1.03775 8.19253 -0.000224 0.010976 -0.001107
4.23466 0.94155 8.11413 0.000457 -0.006106 0.000517
3.66097 13.29249 7.53844 0.002749 -0.002598 -0.000370
7.17851 2.06088 9.89478 0.001438 -0.003813 0.002115
7.29830 3.43055 10.46681 -0.004444 0.004824 0.001737
6.34120 4.24601 9.85491 -0.003665 0.007880 0.001466
5.65694 3.45027 8.81291 -0.001035 -0.001036 -0.002451
6.13704 5.57702 10.20820 -0.000186 -0.000658 -0.005203
7.00935 6.05859 11.17657 0.001874 0.000140 -0.004562
7.98640 5.25087 11.76396 0.001386 -0.004111 -0.001656
8.15565 3.90583 11.45327 0.000021 0.008941 0.008829
8.83750 6.10338 12.62146 0.011651 0.010148 0.000399
7.20240 7.45162 11.66285 0.001034 0.001864 -0.007017
9.26361 8.56316 12.61504 -0.001777 -0.001832 0.001563
10.26276 8.50482 0.05589 -0.001192 0.007467 -0.011602
11.25205 9.47893 0.09058 -0.011608 0.000228 -0.004398
11.22560 10.53540 12.72115 0.009350 0.000667 0.006273
10.19610 10.63709 11.78439 0.005463 -0.014354 0.013307
9.21644 9.65017 11.72620 0.017044 -0.006671 0.007016
12.58100 11.97262 0.44527 -0.005131 0.002710 0.007311
0.44925 12.10521 0.82481 0.002543 -0.000481 -0.005556
0.76604 12.50120 2.13105 0.008609 0.001755 -0.003103
13.20597 12.79983 3.02505 -0.006209 -0.000360 -0.008221
11.87311 12.77329 2.59013 -0.009198 0.003989 -0.004396
11.55586 12.34752 1.31613 -0.000189 0.000631 -0.003597
12.54996 12.32441 5.32269 -0.008804 -0.001011 0.009461
12.60514 13.03715 6.60571 -0.006940 0.004367 0.014673
0.18886 0.48553 6.54030 0.009532 0.002016 0.005181
0.67124 0.53742 5.11363 0.003868 0.006224 0.018538
0.61192 1.17238 7.67685 -0.002281 -0.003473 -0.003578
13.31693 0.96635 8.82971 0.002885 0.003944 -0.011311
12.15297 0.20232 8.80678 -0.000797 -0.005306 -0.012331
11.78533 12.89289 7.71490 0.007800 0.013054 0.003324
11.45982 0.30835 10.10478 -0.007477 -0.011027 -0.010626
0.04831 1.49363 10.24601 0.002771 -0.001009 -0.001250
11.92425 1.47455 12.26734 -0.000448 0.002305 0.019217
10.57505 1.48579 12.67092 -0.004131 -0.009949 -0.010879
10.21064 1.92835 0.40462 -0.013488 0.001671 -0.008711
11.17966 2.39321 1.29562 -0.000059 0.005591 -0.011016
12.52477 2.35874 0.91730 -0.004946 0.002124 0.002806
12.89735 1.89287 13.19599 0.002525 -0.004961 -0.002228
9.78600 3.38517 3.06835 -0.005303 0.000305 -0.000884
8.83397 4.03366 2.27309 -0.000230 -0.001361 0.011629
7.76968 4.71626 2.87107 0.006520 -0.002864 0.014459
7.64473 4.75685 4.25909 -0.008868 -0.001773 0.002439
8.59237 4.09243 5.05215 0.006257 -0.001497 -0.019172
9.65146 3.40700 4.46664 -0.010666 0.009349 -0.021914
5.40883 5.37846 5.43684 0.001887 -0.001327 -0.003893
5.13414 6.51769 6.38783 -0.003331 -0.002785 0.001216
6.24332 7.37138 6.37813 0.004224 0.007347 0.004828
7.18474 6.88539 5.34637 0.003964 -0.001309 -0.009316
6.39090 8.45135 7.24623 -0.006430 0.000872 0.000246
5.32182 8.65913 8.10665 0.007719 0.001640 -0.005546
4.16741 7.87446 8.06716 0.006087 -0.006179 -0.008662
4.04139 6.77089 7.21919 0.005483 -0.001226 -0.005589
3.16729 8.49752 8.98113 -0.005737 -0.001731 0.002224
5.12499 9.75787 9.08378 0.003515 -0.006956 -0.007335
3.06253 10.78666 10.06009 0.002872 0.003505 0.002919
1.69834 10.94125 9.79111 -0.002862 0.000577 -0.002391
1.02921 12.11059 10.14340 -0.001610 0.006863 -0.001049
1.73310 13.19089 10.68325 0.000072 0.000528 -0.000799
3.06231 12.99195 11.07340 -0.006740 0.001112 -0.004053
3.71989 11.79457 10.78792 0.000306 0.000953 -0.002525
1.49448 3.64592 10.09695 0.002202 -0.016680 -0.019610
0.09335 3.06855 10.24958 0.018272 0.015565 -0.016353
12.56820 3.59545 9.26079 0.006667 -0.001994 0.006242
12.96714 4.30740 8.18115 -0.010022 0.004097 0.005281
0.90604 4.52970 7.90357 -0.003259 -0.000885 -0.001415
1.86181 4.18749 8.79718 -0.008801 -0.003240 0.008763
11.08216 5.87773 7.96818 0.001534 0.014073 0.008720
10.87206 6.99976 7.04761 0.006186 0.004115 0.001217
11.51670 6.71008 5.83574 -0.001729 -0.006630 0.010971
12.30425 5.46474 6.02870 0.000069 0.007079 -0.028481
11.39071 7.53273 4.71827 -0.002575 0.001567 0.004997
10.63192 8.68031 4.93085 0.005682 -0.002524 0.000297
10.10904 9.01614 6.18164 0.007364 -0.000654 -0.009275
10.18757 8.18314 7.28539 0.005804 -0.019290 0.003256
9.33313 10.26463 6.05312 -0.007453 0.000376 0.014824
10.10016 9.66349 3.95032 -0.002089 -0.000500 -0.014070
8.61310 11.69509 4.16920 0.018747 -0.011561 0.007026
7.82252 11.58175 3.02089 0.010525 0.009595 0.020294
7.03103 12.65304 2.60512 0.007093 0.006075 0.012055
7.03251 0.37031 3.35105 0.009874 -0.004389 0.003423
7.86651 0.49658 4.46797 0.001136 -0.004610 -0.000465
8.65778 12.90678 4.87287 -0.000419 -0.008033 -0.005668
5.58537 1.72800 1.95109 -0.001039 -0.002281 -0.002106
4.39696 2.45658 2.05729 0.003505 0.004080 0.004597
3.75460 2.86739 0.89191 -0.005252 0.009195 0.014034
4.27784 2.54732 13.17331 -0.011110 0.003011 0.012279
5.46206 1.81492 13.09152 0.007525 -0.002409 0.006547
6.13469 1.41137 0.70639 -0.006127 0.004506 0.002631
12.06969 6.88122 11.01330 0.001783 0.004769 -0.006991
3.38344 8.49808 1.85142 0.009527 -0.003509 -0.005951
6.18679 2.14848 8.88263 -0.004726 0.003469 -0.000914
8.40342 7.44243 12.41826 0.002625 -0.002028 -0.008790
13.38164 13.02013 4.42521 0.008349 -0.004142 0.010238
12.28263 1.05596 10.94839 0.000318 -0.005631 0.006809
6.71991 5.63232 4.92443 0.001675 0.001344 0.002323
3.76773 9.66565 9.51871 0.000408 -0.009598 0.000191
12.04841 5.03855 7.37610 -0.001517 0.008174 0.002762
9.30797 10.57637 4.69036 0.006744 -0.009263 0.002890
3.78601 11.09941 6.73873 0.010813 0.009374 0.010355
12.18077 4.86687 12.17493 0.005060 0.001376 0.001540
12.54329 8.98299 10.13610 -0.005299 -0.000183 -0.004707
3.08827 6.24580 2.45189 0.001532 0.002894 0.020133
3.32277 10.49328 0.61291 -0.006624 0.003819 -0.004423
12.25488 11.48146 12.72471 0.004197 -0.003494 0.010601
7.75829 1.04512 10.23740 0.002053 -0.007295 0.013076
4.80452 3.82969 8.02137 -0.000255 -0.008697 -0.007633
9.75231 5.74010 13.34301 0.012807 0.003608 0.007066
6.48999 8.42155 11.45142 0.007438 0.005924 -0.006682
10.92998 2.76624 2.61108 0.002542 0.003082 -0.010323
11.94026 11.29116 5.08229 -0.009607 -0.010073 -0.005995
1.50414 1.27095 4.61399 0.004426 -0.001400 -0.010887
10.35202 13.31313 10.35646 -0.012728 -0.000514 0.007346
2.25942 3.71436 11.06532 0.012330 -0.001322 0.008413
1.23464 1.01163 10.88286 -0.003502 -0.008032 0.006066
4.70685 4.43219 5.14780 0.000696 -0.017376 -0.011987
8.17637 7.44942 4.90483 0.005812 -0.006143 -0.006566
2.03064 8.09382 9.19794 -0.008422 0.004076 0.005265
5.93933 10.59539 9.42559 -0.012802 0.007322 -0.000492
6.20818 1.44379 3.15365 -0.009793 0.005329 -0.007495
10.53286 5.67813 9.05007 -0.004488 -0.006072 0.018748
13.05473 4.89732 5.25418 -0.012591 0.013373 -0.003572
8.77793 10.88491 6.95655 -0.007590 0.004182 0.021337
10.24540 9.67955 2.74310 0.000030 0.003865 -0.026571
1.35843 9.91322 11.98344 -0.006608 -0.007443 -0.004011
1.03998 5.26682 0.47106 0.004635 0.011431 0.005935
5.22464 10.36655 2.42813 -0.009155 -0.003350 -0.000794
5.39072 11.62051 4.56183 -0.002326 0.007531 0.008189
2.21991 9.20693 6.21162 0.009782 0.018864 -0.000246
2.06856 7.94145 4.07983 -0.000422 0.007251 -0.002313
6.50186 11.57230 6.73353 -0.002198 0.001669 -0.002602
7.52128 0.08686 7.75251 0.000676 0.001475 0.004565
3.60856 1.72099 8.54254 0.006476 -0.000923 0.003181
2.58321 13.15096 7.53148 0.000454 -0.001485 -0.004755
5.37654 6.19786 9.73643 0.011450 -0.008193 -0.004006
8.93161 3.29568 11.91606 -0.004267 0.006132 0.004449
10.28309 7.69395 0.77626 -0.001810 0.006308 -0.003271
12.02606 9.43348 0.85522 -0.007679 0.000583 0.008209
10.15585 11.48405 11.10183 0.008115 -0.001362 0.007965
8.41777 9.73669 10.98995 0.015123 0.001368 -0.002103
1.25037 11.85253 0.12926 -0.017351 -0.005851 0.012066
1.81046 12.53600 2.44368 -0.015041 0.003486 0.023247
11.07151 13.06573 3.26760 0.007868 0.003409 0.017091
10.51646 12.28314 0.99648 0.008862 -0.005280 0.006866
1.47768 1.83296 7.64404 -0.011696 -0.008743 0.005310
10.92293 12.22385 7.74590 0.006256 0.011812 0.004286
9.80473 1.11156 11.99853 0.015034 0.003162 -0.010466
9.16214 1.88652 0.69875 -0.000561 0.003074 -0.001173
13.28739 2.67300 1.63224 -0.013340 -0.000038 -0.000697
0.48653 1.85686 12.94535 -0.022141 -0.003016 -0.012435
8.96022 4.07218 1.19415 -0.008993 0.000434 0.002318
7.05071 5.25158 2.24881 0.000905 0.000501 0.005272
8.50548 4.13644 6.14096 0.007972 -0.001407 -0.024543
10.40091 2.90200 5.07891 -0.003647 0.003388 -0.024113
7.26515 9.10261 7.25444 -0.011757 -0.007039 -0.001698
3.14587 6.15331 7.20216 0.003710 0.002836 -0.002176
1.12286 10.14046 9.33439 -0.004344 -0.005196 -0.005520
13.43045 12.13420 9.98241 0.001787 0.000044 -0.003124
3.59126 0.32175 11.59227 -0.005683 -0.007790 -0.010882
4.75914 11.67504 11.08292 -0.007055 -0.004152 -0.009109
13.23113 3.36924 11.25815 0.003142 -0.003867 0.012383
11.51126 3.43060 9.46629 0.002331 0.001397 -0.002522
1.17937 5.00472 6.96140 0.000837 0.004175 -0.011806
2.91441 4.40292 8.61870 0.003691 -0.004937 -0.008292
11.82452 7.27969 3.74977 -0.011204 0.008561 0.011136
9.73630 8.43005 8.24682 0.002474 -0.001229 -0.000537
7.80239 10.64223 2.46918 -0.002168 0.001231 -0.000611
6.37984 12.53713 1.74032 -0.004891 0.002855 -0.005841
7.85008 1.43452 5.02007 0.002841 -0.011752 -0.004932
9.28506 13.00252 5.75764 -0.013591 -0.008185 -0.018805
4.00921 2.70629 3.04661 0.014257 -0.002986 -0.013298
2.83680 3.45281 0.97088 0.006726 -0.006121 -0.001872
5.88273 1.54036 12.12376 -0.011287 -0.003320 -0.000470
7.07152 0.86154 0.62815 0.003039 -0.002155 0.000353
11.29010 6.62750 10.39733 0.009350 0.002316 0.004871
3.75713 2.87317 12.27482 -0.002155 -0.001446 -0.006301
-----------------------------------------------------------------------------------
total drift: -0.030464 -0.039715 0.050354
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6159731788 eV
energy without entropy= -1428.6666489636 energy(sigma->0) = -1428.63286511
d Force = 0.6745493E-03[ 0.506E-03, 0.843E-03] d Energy = 0.7127670E-03-0.382E-04
d Force =-0.2048141E+01[-0.205E+01,-0.205E+01] d Ewald =-0.2048140E+01-0.862E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000713 1 .order -0.000675 -0.000843 -0.000506
(g-gl).g = 0.291E-02 g.g = 0.357E-02 gl.gl = 0.438E-02
g(Force) = 0.357E-02 g(Stress)= 0.000E+00 ortho = 0.205E-03
gamma = 0.66470
trial = 0.22720
opt step = 0.56827 (harmonic = 0.56827) maximal distance =0.00356982
next E = -1428.616315 (d E = -0.00105)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4838639E-04 (-0.2419051E-01)
number of electron 692.0000043 magnetization
augmentation part 29.5015717 magnetization
free energy = -0.142861602199E+04 energy without entropy= -0.142866676747E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3955168E-03 (-0.5147932E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5008010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
0.9727
free energy = -0.142861641750E+04 energy without entropy= -0.142866713806E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2885748E-04 (-0.1441633E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5012686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
0.9878 1.9840
free energy = -0.142861638865E+04 energy without entropy= -0.142866709120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.2083107E-05 (-0.7436297E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5012686 magnetization
free energy = -0.142861638656E+04 energy without entropy= -0.142866716434E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1530 2 -55.2392 3 -55.2577 4 -57.1717 5 -55.1037
6 -55.3057 7 -55.3216 8 -55.2073 9 -57.2420 10 -57.2642
11 -55.3541 12 -54.4377 13 -54.3184 14 -55.8696 15 -54.3711
16 -54.4857 17 -55.6865 18 -54.2635 19 -54.3660 20 -55.4111
21 -54.4181 22 -54.2552 23 -57.4310 24 -55.5429 25 -55.5406
26 -57.4754 27 -55.4433 28 -55.5488 29 -55.5151 30 -55.3632
31 -57.4108 32 -57.4581 33 -55.3406 34 -54.1420 35 -54.0938
36 -55.4570 37 -53.9072 38 -54.1660 39 -55.5966 40 -54.1630
41 -54.3315 42 -55.2857 43 -54.2858 44 -54.1468 45 -57.3228
46 -55.3465 47 -55.4271 48 -57.3162 49 -55.2955 50 -55.5000
51 -55.2704 52 -55.2157 53 -56.9576 54 -57.5099 55 -55.3961
56 -54.2250 57 -54.3104 58 -55.7204 59 -54.1970 60 -54.2932
61 -56.0020 62 -54.4030 63 -54.5796 64 -55.4279 65 -54.6860
66 -54.5317 67 -57.2344 68 -55.4031 69 -55.4019 70 -57.2916
71 -55.2424 72 -55.3463 73 -55.3924 74 -55.3252 75 -57.3318
76 -57.1816 77 -55.3166 78 -54.1768 79 -54.2326 80 -55.7593
81 -54.1483 82 -54.1999 83 -56.4588 84 -55.0395 85 -55.0380
86 -56.0520 87 -55.1910 88 -54.6298 89 -57.8765 90 -55.6107
91 -55.6184 92 -57.7261 93 -55.4272 94 -55.4538 95 -55.4338
96 -55.4128 97 -57.3570 98 -57.3074 99 -55.4723 100 -54.5646
101 -54.4546 102 -55.8875 103 -54.3358 104 -54.5426 105 -55.4916
106 -53.8185 107 -53.8778 108 -53.6864 109 -54.0080 110 -54.0739
111 -70.2759 112 -70.6234 113 -70.9137 114 -70.8765 115 -70.7063
116 -70.5735 117 -70.6080 118 -70.7024 119 -71.1963 120 -70.8096
121 -77.2529 122 -75.8468 123 -75.8161 124 -75.9413 125 -76.0013
126 -76.8808 127 -76.1036 128 -76.1931 129 -76.1504 130 -76.1621
131 -77.3037 132 -76.0989 133 -75.9482 134 -75.5359 135 -75.7685
136 -77.1951 137 -75.8620 138 -76.0222 139 -76.0152 140 -75.8871
141 -77.1628 142 -76.6955 143 -76.4481 144 -76.0703 145 -75.9964
146 -37.9585 147 -38.1135 148 -37.6221 149 -37.6353 150 -37.7544
151 -37.7632 152 -37.4787 153 -37.5137 154 -37.7532 155 -37.6512
156 -38.4126 157 -38.2230 158 -37.2961 159 -37.4222 160 -36.9702
161 -37.2969 162 -37.3434 163 -37.4308 164 -37.5868 165 -37.4568
166 -38.2840 167 -38.1204 168 -37.2548 169 -37.7290 170 -37.4203
171 -37.4402 172 -37.6252 173 -37.7340 174 -38.0385 175 -37.8700
176 -38.1788 177 -38.2683 178 -37.2720 179 -37.6843 180 -37.3806
181 -37.2079 182 -37.8727 183 -38.1239 184 -38.1991 185 -37.7464
186 -38.3364 187 -38.3768 188 -37.7200 189 -37.7629 190 -37.6093
191 -37.8234 192 -36.9096 193 -37.0633 194 -37.3531 195 -37.6047
196 -39.8497 197 -36.8374
E-fermi : -0.4161 XC(G=0): -7.3484 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9916 2.00000
2 -22.6655 2.00000
3 -22.6387 2.00000
4 -22.6241 2.00000
5 -22.5879 2.00000
6 -22.5837 2.00000
7 -22.5772 2.00000
8 -22.5414 2.00000
9 -22.4669 2.00000
10 -22.4466 2.00000
11 -22.3980 2.00000
12 -22.3945 2.00000
13 -22.3493 2.00000
14 -22.2833 2.00000
15 -22.2270 2.00000
16 -22.1049 2.00000
17 -22.0915 2.00000
18 -21.9853 2.00000
19 -21.9364 2.00000
20 -21.8932 2.00000
21 -21.8802 2.00000
22 -21.8622 2.00000
23 -21.7984 2.00000
24 -21.7424 2.00000
25 -21.5133 2.00000
26 -20.2771 2.00000
27 -19.9473 2.00000
28 -19.8840 2.00000
29 -19.8769 2.00000
30 -19.7662 2.00000
31 -19.7301 2.00000
32 -19.7248 2.00000
33 -19.6912 2.00000
34 -19.6492 2.00000
35 -19.3835 2.00000
36 -18.1647 2.00000
37 -18.1023 2.00000
38 -17.9633 2.00000
39 -17.9302 2.00000
40 -17.7502 2.00000
41 -17.2852 2.00000
42 -17.1283 2.00000
43 -17.1117 2.00000
44 -16.9809 2.00000
45 -16.9027 2.00000
46 -16.8414 2.00000
47 -16.7636 2.00000
48 -16.6875 2.00000
49 -16.5918 2.00000
50 -16.4215 2.00000
51 -16.0247 2.00000
52 -15.9535 2.00000
53 -15.8587 2.00000
54 -15.7524 2.00000
55 -15.6207 2.00000
56 -15.3573 2.00000
57 -15.2749 2.00000
58 -15.2529 2.00000
59 -15.0676 2.00000
60 -15.0060 2.00000
61 -14.9831 2.00000
62 -14.7827 2.00000
63 -14.7550 2.00000
64 -14.7205 2.00000
65 -14.4220 2.00000
66 -14.3453 2.00000
67 -14.2881 2.00000
68 -14.2131 2.00000
69 -14.1981 2.00000
70 -14.1760 2.00000
71 -14.0833 2.00000
72 -14.0258 2.00000
73 -13.9867 2.00000
74 -13.9699 2.00000
75 -13.9295 2.00000
76 -13.8720 2.00000
77 -13.7177 2.00000
78 -13.6629 2.00000
79 -13.4971 2.00000
80 -13.3936 2.00000
81 -13.0423 2.00000
82 -12.9207 2.00000
83 -12.8829 2.00000
84 -12.7823 2.00000
85 -12.6608 2.00000
86 -12.5625 2.00000
87 -12.5460 2.00000
88 -12.5091 2.00000
89 -12.4472 2.00000
90 -12.2878 2.00000
91 -12.1707 2.00000
92 -11.9991 2.00000
93 -11.9616 2.00000
94 -11.7399 2.00000
95 -11.6979 2.00000
96 -11.6194 2.00000
97 -11.4649 2.00000
98 -11.4499 2.00000
99 -11.3324 2.00000
100 -11.2035 2.00000
101 -11.1625 2.00000
102 -11.0737 2.00000
103 -11.0427 2.00000
104 -10.9917 2.00000
105 -10.9699 2.00000
106 -10.8956 2.00000
107 -10.8319 2.00000
108 -10.6906 2.00000
109 -10.6499 2.00000
110 -10.5741 2.00000
111 -10.5500 2.00000
112 -10.5272 2.00000
113 -10.4228 2.00000
114 -10.3767 2.00000
115 -10.3335 2.00000
116 -10.2730 2.00000
117 -10.2657 2.00000
118 -10.2035 2.00000
119 -10.1877 2.00000
120 -10.1027 2.00000
121 -10.0614 2.00000
122 -10.0054 2.00000
123 -9.9235 2.00000
124 -9.8044 2.00000
125 -9.7125 2.00000
126 -9.5737 2.00000
127 -9.4756 2.00000
128 -9.4171 2.00000
129 -9.3331 2.00000
130 -9.2228 2.00000
131 -9.1732 2.00000
132 -9.1180 2.00000
133 -9.0938 2.00000
134 -9.0442 2.00000
135 -8.9511 2.00000
136 -8.8663 2.00000
137 -8.8192 2.00000
138 -8.8027 2.00000
139 -8.7918 2.00000
140 -8.7107 2.00000
141 -8.6972 2.00000
142 -8.4674 2.00000
143 -8.4031 2.00000
144 -8.3512 2.00000
145 -8.2875 2.00000
146 -8.1418 2.00000
147 -8.1039 2.00000
148 -8.0798 2.00000
149 -8.0150 2.00000
150 -7.9008 2.00000
151 -7.8627 2.00000
152 -7.8407 2.00000
153 -7.7960 2.00000
154 -7.7773 2.00000
155 -7.7054 2.00000
156 -7.6647 2.00000
157 -7.6219 2.00000
158 -7.5730 2.00000
159 -7.5259 2.00000
160 -7.4214 2.00000
161 -7.3920 2.00000
162 -7.3448 2.00000
163 -7.2987 2.00000
164 -7.2176 2.00000
165 -7.1953 2.00000
166 -7.1600 2.00000
167 -7.1390 2.00000
168 -7.1247 2.00000
169 -7.1170 2.00000
170 -7.1014 2.00000
171 -7.0556 2.00000
172 -7.0331 2.00000
173 -7.0190 2.00000
174 -6.9990 2.00000
175 -6.9622 2.00000
176 -6.9361 2.00000
177 -6.9090 2.00000
178 -6.8863 2.00000
179 -6.8528 2.00000
180 -6.8208 2.00000
181 -6.8127 2.00000
182 -6.7938 2.00000
183 -6.7473 2.00000
184 -6.7383 2.00000
185 -6.6914 2.00000
186 -6.6867 2.00000
187 -6.6593 2.00000
188 -6.6393 2.00000
189 -6.5905 2.00000
190 -6.5715 2.00000
191 -6.5239 2.00000
192 -6.4769 2.00000
193 -6.4594 2.00000
194 -6.4424 2.00000
195 -6.3977 2.00000
196 -6.3805 2.00000
197 -6.3763 2.00000
198 -6.3528 2.00000
199 -6.3342 2.00000
200 -6.2920 2.00000
201 -6.2666 2.00000
202 -6.2241 2.00000
203 -6.1967 2.00000
204 -6.1813 2.00000
205 -6.1459 2.00000
206 -6.1248 2.00000
207 -6.1052 2.00000
208 -6.0964 2.00000
209 -6.0477 2.00000
210 -6.0234 2.00000
211 -6.0047 2.00000
212 -5.9925 2.00000
213 -5.9495 2.00000
214 -5.9415 2.00000
215 -5.9157 2.00000
216 -5.9049 2.00000
217 -5.8908 2.00000
218 -5.8685 2.00000
219 -5.8480 2.00000
220 -5.8260 2.00000
221 -5.7956 2.00000
222 -5.7680 2.00000
223 -5.7527 2.00000
224 -5.7118 2.00000
225 -5.6904 2.00000
226 -5.6780 2.00000
227 -5.6362 2.00000
228 -5.6166 2.00000
229 -5.5754 2.00000
230 -5.5525 2.00000
231 -5.5292 2.00000
232 -5.5233 2.00000
233 -5.5162 2.00000
234 -5.4592 2.00000
235 -5.4485 2.00000
236 -5.4017 2.00000
237 -5.3801 2.00000
238 -5.3563 2.00000
239 -5.3287 2.00000
240 -5.3051 2.00000
241 -5.2845 2.00000
242 -5.2560 2.00000
243 -5.2439 2.00000
244 -5.2097 2.00000
245 -5.1974 2.00000
246 -5.1807 2.00000
247 -5.1160 2.00000
248 -5.1022 2.00000
249 -5.0910 2.00000
250 -5.0745 2.00000
251 -5.0566 2.00000
252 -5.0106 2.00000
253 -4.9803 2.00000
254 -4.9636 2.00000
255 -4.9390 2.00000
256 -4.9201 2.00000
257 -4.8558 2.00000
258 -4.8428 2.00000
259 -4.8150 2.00000
260 -4.7806 2.00000
261 -4.7678 2.00000
262 -4.7397 2.00000
263 -4.6938 2.00000
264 -4.6402 2.00000
265 -4.6320 2.00000
266 -4.5632 2.00000
267 -4.4890 2.00000
268 -4.3957 2.00000
269 -4.3522 2.00000
270 -4.3190 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.451 -0.031 -0.315 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3803.70427 110.14720 -2921.81112 -184.76698 2264.80516 1136.34849
Hartree 6017.23307 9680.44035 6546.93121 -313.19136 1158.41688 219.38191
E(xc) -2772.29148 -2774.11353 -2771.70223 1.02247 5.79693 4.90463
Local -10845.85110-18513.15904-12311.79991 525.34143 -3352.26014 -1276.01390
n-local -1259.55083 -1258.31653 -1257.52499 -8.17886 0.15455 -5.22431
augment 137.10836 139.35959 140.90300 -0.37847 2.29167 0.25079
Kinetic 11610.11791 11702.16954 11658.19130 -17.80115 -81.72409 -75.07736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.1239480 -17.6580310 -20.9983527 2.0470622 -2.5190495 4.5702468
in kB -13.7767039 -11.5162878 -13.6947927 1.3350615 -1.6428841 2.9806425
external PRESSURE = -12.9959281 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.274E+02 -.342E+02 -.469E+02 0.307E+02 0.346E+02 0.516E+02 -.331E+01 -.500E+00 -.478E+01 0.845E-03 0.301E-03 0.329E-03
0.380E+02 -.162E+02 -.447E+02 -.401E+02 0.175E+02 0.500E+02 0.209E+01 -.137E+01 -.534E+01 -.156E-02 0.942E-03 0.327E-03
0.440E+02 -.295E+02 -.178E+02 -.489E+02 0.326E+02 0.182E+02 0.482E+01 -.311E+01 -.440E+00 -.962E-03 0.253E-03 0.389E-04
-.145E+02 0.258E+02 0.250E+02 0.167E+02 -.273E+02 -.301E+02 -.223E+01 0.149E+01 0.507E+01 0.771E-03 -.353E-03 -.709E-03
-.398E+02 0.359E+02 0.209E+02 0.448E+02 -.388E+02 -.214E+02 -.495E+01 0.293E+01 0.475E+00 0.154E-02 -.540E-03 -.163E-02
0.559E+02 0.265E+01 0.320E+02 -.614E+02 -.450E+01 -.363E+02 0.554E+01 0.185E+01 0.435E+01 -.249E-03 0.189E-03 0.229E-03
0.987E+01 -.183E+02 0.176E+02 -.128E+02 0.201E+02 -.224E+02 0.290E+01 -.182E+01 0.484E+01 -.771E-03 0.381E-03 -.138E-02
-----------------------------------------------------------------------------------------------
0.928E+01 0.456E+01 0.605E+02 0.835E-13 -.387E-12 0.437E-12 -.927E+01 -.459E+01 -.605E+02 -.306E-01 -.150E-01 -.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60670 5.98876 11.93149 0.014251 0.017433 0.002914
0.30000 6.68764 12.53432 -0.003397 0.006102 -0.003128
0.39017 7.96214 11.95560 -0.005103 -0.014012 0.002429
12.78448 8.07663 10.92157 -0.009455 0.008402 -0.015058
1.31252 8.90612 12.39309 0.000334 -0.000516 0.002294
2.11885 8.49149 13.44667 -0.001476 -0.004329 -0.005480
2.04138 7.20864 0.46952 -0.000557 -0.001998 0.002848
1.13691 6.25415 0.01893 0.007679 0.006216 0.006566
2.88692 7.17898 1.68991 0.010806 -0.021010 0.019241
3.01002 9.32172 0.75427 -0.000557 -0.023379 0.003471
3.64983 9.07427 3.12473 0.001711 -0.001698 0.022052
4.58711 10.09596 3.26703 -0.005418 -0.007457 0.001294
4.67700 10.80470 4.46684 -0.013538 -0.011729 0.004833
3.82361 10.47219 5.51754 0.003992 0.002571 0.004234
2.89481 9.43124 5.38532 0.014616 0.007589 -0.027217
2.80846 8.73393 4.19357 0.006742 0.012695 0.003433
4.46835 12.27261 7.04561 0.000488 0.000773 0.000699
5.85670 12.37585 7.08204 0.009296 -0.005405 -0.005690
6.43770 0.03187 7.66323 -0.006246 -0.002765 0.002108
5.62718 1.03772 8.19271 0.004062 0.015904 0.001701
4.23467 0.94157 8.11424 -0.000880 -0.009077 -0.000049
3.66132 13.29245 7.53832 -0.006964 0.007238 0.001430
7.17821 2.06073 9.89519 -0.003572 0.013811 0.002357
7.29827 3.43076 10.46715 -0.008806 -0.003969 -0.004981
6.34132 4.24621 9.85497 -0.002762 0.001630 -0.002088
5.65709 3.45032 8.81303 -0.017063 0.002518 -0.018599
6.13738 5.57727 10.20788 -0.001875 -0.002719 -0.005951
7.00961 6.05872 11.17617 0.006131 -0.000580 -0.000412
7.98646 5.25085 11.76384 0.002514 0.004799 0.002060
8.15561 3.90593 11.45363 -0.005179 0.004421 0.002528
8.83767 6.10336 12.62124 0.016870 0.012432 0.006711
7.20293 7.45170 11.66222 0.006240 -0.006605 -0.004434
9.26395 8.56351 12.61482 -0.013824 -0.019839 0.000046
10.26249 8.50476 0.05589 0.004126 0.006568 -0.004894
11.25170 9.47871 0.09121 0.005493 0.009308 0.006730
11.22566 10.53551 12.72223 0.011246 0.002661 -0.003727
10.19667 10.63696 11.78471 0.013660 0.003182 0.010391
9.21714 9.65028 11.72596 0.013313 -0.008072 0.005082
12.58117 11.97232 0.44691 -0.020610 0.005126 -0.011795
0.44923 12.10517 0.82597 0.007462 0.000502 -0.000169
0.76566 12.50125 2.13203 0.022944 0.005546 0.011903
13.20596 12.80002 3.02615 -0.024051 -0.001961 -0.019171
11.87285 12.77344 2.59127 -0.004853 0.002096 -0.009648
11.55550 12.34759 1.31714 0.020065 0.002735 0.011915
12.54951 12.32479 5.32318 -0.013073 -0.003659 0.016845
12.60462 13.03747 6.60625 0.005712 0.006112 -0.003979
0.18878 0.48570 6.54044 -0.003847 -0.004978 0.012939
0.67110 0.53749 5.11435 0.010535 0.007779 0.009484
0.61182 1.17238 7.67677 0.011265 0.008005 0.002278
13.31678 0.96659 8.82954 -0.003990 -0.005068 -0.008804
12.15268 0.20243 8.80661 0.009546 0.003321 -0.009939
11.78484 12.89310 7.71507 0.005092 0.009235 0.001735
11.45974 0.30820 10.10423 -0.004738 -0.005123 -0.000078
0.04827 1.49343 10.24598 0.006286 0.002409 -0.013365
11.92408 1.47448 12.26658 0.005668 0.003214 0.022657
10.57500 1.48555 12.66983 -0.015775 -0.013935 -0.015382
10.21021 1.92809 0.40326 0.000577 0.008749 0.000443
11.17941 2.39322 1.29425 -0.009764 0.004782 -0.002541
12.52464 2.35851 0.91664 -0.008414 0.002678 -0.003171
12.89702 1.89286 13.19542 0.002221 -0.010194 -0.014181
9.78524 3.38554 3.06717 0.016490 -0.010446 -0.005080
8.83329 4.03409 2.27240 -0.003095 0.000228 -0.009196
7.76939 4.71666 2.87114 0.010477 -0.007661 0.011114
7.64515 4.75661 4.25912 -0.028639 0.016821 0.001190
8.59285 4.09237 5.05158 0.002407 -0.001269 -0.004660
9.65133 3.40729 4.46539 0.005924 -0.003862 -0.016882
5.40898 5.37847 5.43695 -0.018354 -0.029127 -0.012150
5.13399 6.51733 6.38772 0.003920 0.007922 0.004231
6.24316 7.37132 6.37831 0.003415 -0.006049 -0.006632
7.18442 6.88499 5.34656 0.049129 0.036413 -0.021300
6.39074 8.45134 7.24599 -0.004307 0.000923 -0.000677
5.32173 8.65918 8.10608 -0.005591 -0.000148 0.002481
4.16731 7.87430 8.06672 0.005363 -0.000312 -0.005660
4.04131 6.77076 7.21884 -0.002953 -0.005418 -0.003524
3.16715 8.49742 8.98089 -0.011753 -0.009349 0.000184
5.12469 9.75787 9.08320 0.011059 -0.002245 -0.007785
3.06231 10.78648 10.05957 0.001817 0.004511 0.003740
1.69815 10.94094 9.79059 -0.008973 -0.000007 -0.002880
1.02902 12.11046 10.14286 0.001970 -0.001126 -0.002955
1.73309 13.19057 10.68251 0.000069 0.005287 0.003534
3.06231 12.99169 11.07282 -0.009141 0.002825 -0.004451
3.71971 11.79445 10.78736 0.004861 -0.007904 -0.004167
1.49500 3.64543 10.09671 -0.038154 -0.014708 -0.079270
0.09379 3.06852 10.24859 0.004071 0.011912 0.041261
12.56852 3.59529 9.26092 0.022218 0.013159 -0.021282
12.96717 4.30734 8.18093 -0.009660 0.005251 0.010582
0.90608 4.52976 7.90260 0.004551 -0.019635 0.043322
1.86193 4.18724 8.79687 -0.004897 0.010807 -0.023462
11.08257 5.87878 7.96862 -0.000542 -0.011872 0.024930
10.87220 7.00001 7.04797 0.004785 0.011255 -0.000253
11.51679 6.71006 5.83607 -0.008382 0.003909 0.006894
12.30382 5.46506 6.02903 -0.002211 0.001403 -0.009131
11.39076 7.53234 4.71843 -0.012472 0.014235 0.013640
10.63190 8.68023 4.93100 0.013622 -0.013525 -0.004918
10.10907 9.01608 6.18173 0.006409 -0.006375 -0.003174
10.18748 8.18308 7.28589 0.010144 -0.009479 -0.020883
9.33308 10.26439 6.05282 -0.010600 0.004313 0.030443
10.10021 9.66326 3.95011 -0.002967 -0.000644 -0.004318
8.61330 11.69543 4.16943 0.021591 -0.036488 0.003998
7.82267 11.58164 3.02133 0.002196 0.018869 0.012482
7.03110 12.65307 2.60513 0.001492 -0.014009 -0.008302
7.03272 0.37010 3.35068 0.005592 0.006490 0.007168
7.86651 0.49625 4.46764 0.001477 0.012359 0.007860
8.65775 12.90686 4.87305 0.003608 -0.006909 -0.000610
5.58540 1.72800 1.95137 0.008550 -0.005838 -0.016643
4.39746 2.45671 2.05777 0.001430 0.002202 0.008839
3.75508 2.86718 0.89264 -0.020965 0.019262 0.009395
4.27770 2.54695 13.17414 -0.020426 0.011642 -0.019821
5.46173 1.81476 13.09172 0.020480 -0.009829 -0.002774
6.13456 1.41144 0.70641 -0.017435 0.008597 0.012082
12.07013 6.88120 11.01338 0.002912 -0.006732 0.001794
3.38340 8.49802 1.85153 0.009691 0.005590 -0.004222
6.18655 2.14847 8.88291 -0.000448 0.004226 0.003098
8.40378 7.44242 12.41774 0.007626 0.004605 -0.007271
13.38141 13.02025 4.42604 0.013037 -0.002636 0.007068
12.28282 1.05576 10.94795 -0.007133 -0.006953 0.009244
6.72008 5.63238 4.92479 0.006638 -0.018438 -0.006538
3.76760 9.66559 9.51818 -0.002473 -0.010568 0.002249
12.04812 5.03894 7.37668 0.002818 0.010985 -0.006604
9.30802 10.57598 4.69038 -0.000910 0.007915 -0.005435
3.78619 11.09980 6.73859 0.013482 0.012207 0.013208
12.18176 4.86675 12.17534 -0.008250 -0.016728 0.001484
12.54385 8.98301 10.13657 -0.007427 -0.003956 -0.004043
3.08766 6.24642 2.45302 -0.001307 0.005839 0.012993
3.32216 10.49316 0.61301 0.002497 0.032726 -0.007045
12.25511 11.48165 12.72590 -0.001471 -0.010218 0.015641
7.75770 1.04514 10.23819 0.008232 -0.018656 0.014366
4.80460 3.82947 8.02090 0.016945 -0.012226 0.009789
9.75236 5.74019 13.34323 0.005969 0.004325 -0.000583
6.49070 8.42148 11.45062 -0.001219 0.018557 -0.008261
10.92967 2.76635 2.60983 -0.010732 0.008876 -0.009375
11.93941 11.29173 5.08283 -0.007155 -0.010391 -0.007806
1.50434 1.27073 4.61457 -0.001919 -0.005707 -0.007949
10.35195 13.31309 10.35605 -0.013900 -0.001719 0.007296
2.25948 3.71347 11.06415 0.055530 0.001941 0.066291
1.23478 1.01136 10.88227 -0.003496 -0.007246 0.008976
4.70673 4.43196 5.14767 0.020722 0.006427 -0.006199
8.17642 7.44980 4.90481 -0.033512 -0.030989 0.010336
2.03047 8.09349 9.19798 0.003341 0.009161 0.003322
5.93906 10.59557 9.42480 -0.016790 0.003268 -0.000465
6.20856 1.44386 3.15332 -0.003648 0.001055 0.004148
10.53357 5.67860 9.05073 -0.006260 0.001647 0.013937
13.05413 4.89727 5.25505 0.000131 0.004976 -0.021908
8.77787 10.88473 6.95644 -0.004312 0.000620 0.013783
10.24543 9.67946 2.74295 0.000705 0.003180 -0.027998
1.35869 9.91318 11.98340 -0.006486 -0.011828 -0.000890
1.04028 5.26683 0.47192 0.004667 0.012615 0.006097
5.22412 10.36662 2.42752 -0.008240 -0.003043 0.000969
5.39108 11.62023 4.56156 0.002844 0.015415 0.009079
2.22002 9.20729 6.21187 0.001916 0.017769 0.009334
2.06842 7.94239 4.07968 -0.009162 -0.001460 -0.000714
6.50238 11.57257 6.73315 -0.007822 0.008040 0.001289
7.52139 0.08673 7.75333 0.000270 0.002976 0.004287
3.60872 1.72078 8.54319 0.004689 -0.000617 0.002109
2.58349 13.15101 7.53119 0.002099 -0.002514 -0.004480
5.37706 6.19788 9.73577 0.008971 -0.004655 -0.004899
8.93120 3.29564 11.91637 0.000581 0.003378 0.007777
10.28286 7.69386 0.77615 -0.003896 0.004525 -0.003077
12.02567 9.43352 0.85645 -0.016980 -0.001222 -0.000549
10.15676 11.48424 11.10208 0.008630 -0.008672 0.013225
8.41910 9.73662 10.98913 0.012292 0.001829 -0.003571
1.25073 11.85254 0.13109 -0.016410 -0.007776 0.005881
1.80986 12.53620 2.44583 -0.016640 0.002423 0.016805
11.07143 13.06582 3.26896 0.007036 0.004294 0.015837
10.51640 12.28333 0.99767 -0.000667 -0.006505 0.001706
1.47805 1.83281 7.64386 -0.019543 -0.013825 0.006531
10.92253 12.22398 7.74613 0.005475 0.011513 0.004006
9.80480 1.11100 11.99726 0.017975 0.005228 -0.007425
9.16196 1.88622 0.69746 -0.007202 0.003127 0.000438
13.28747 2.67248 1.63118 -0.011966 0.002703 0.005715
0.48584 1.85661 12.94399 -0.015483 -0.002248 -0.009328
8.95909 4.07263 1.19292 -0.010804 0.000400 0.018740
7.05047 5.25205 2.24924 -0.004258 0.004072 0.003459
8.50632 4.13618 6.14048 0.008798 -0.001793 -0.026378
10.40115 2.90197 5.07725 -0.007221 0.006248 -0.027586
7.26485 9.10248 7.25422 -0.006528 -0.003378 -0.002289
3.14565 6.15324 7.20199 0.005693 0.003963 -0.002518
1.12248 10.13990 9.33414 -0.001002 -0.000476 -0.003493
13.43028 12.13397 9.98195 0.000613 0.000990 -0.003077
3.59137 0.32133 11.59171 -0.006156 -0.005603 -0.010073
4.75898 11.67442 11.08224 -0.008321 -0.002015 -0.008810
13.23127 3.36947 11.25840 0.014561 -0.013005 -0.020782
11.51196 3.43094 9.46598 -0.013941 -0.002570 0.004111
1.17928 5.00470 6.96094 0.005098 0.010655 -0.025206
2.91501 4.40278 8.61778 -0.014294 -0.009137 -0.003375
11.82420 7.27930 3.74999 -0.007967 0.006386 0.005944
9.73605 8.43009 8.24684 -0.001180 0.000469 0.009410
7.80213 10.64204 2.46970 -0.000497 0.002044 0.001249
6.37989 12.53694 1.73963 0.006306 0.004596 0.010834
7.85005 1.43453 5.01951 0.002309 -0.016999 -0.007237
9.28456 13.00255 5.75815 -0.013213 -0.007013 -0.019268
4.00995 2.70642 3.04693 0.011683 -0.000617 -0.006772
2.83744 3.45291 0.97140 0.006703 -0.006694 -0.000262
5.88265 1.54004 12.12369 -0.018049 0.000478 0.009688
7.07088 0.86164 0.62840 0.016627 -0.009342 -0.001871
11.29090 6.62706 10.39735 0.003773 0.002777 -0.000088
3.75697 2.87281 12.27497 0.003650 -0.005687 0.011928
-----------------------------------------------------------------------------------
total drift: -0.027192 -0.048560 0.051815
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6163865642 eV
energy without entropy= -1428.6671643429 energy(sigma->0) = -1428.63331249
d Force = 0.3465787E-03[-0.665E-04, 0.760E-03] d Energy = 0.4133855E-03-0.668E-04
d Force =-0.3076496E+01[-0.308E+01,-0.308E+01] d Ewald =-0.3076496E+01-0.691E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4063484E-03 (-0.1018390E-01)
number of electron 692.0000044 magnetization
augmentation part 29.5020170 magnetization
free energy = -0.142861679500E+04 energy without entropy= -0.142866754448E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1678198E-03 (-0.2137159E-03)
number of electron 692.0000044 magnetization
augmentation part 29.5016086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
0.9808
free energy = -0.142861696282E+04 energy without entropy= -0.142866772994E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1025305E-04 (-0.5849624E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5017268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
0.9726 1.9764
free energy = -0.142861695256E+04 energy without entropy= -0.142866768872E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1616208E-06 (-0.2852910E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5017268 magnetization
free energy = -0.142861695272E+04 energy without entropy= -0.142866774892E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1535 2 -55.2391 3 -55.2573 4 -57.1720 5 -55.1035
6 -55.3055 7 -55.3212 8 -55.2072 9 -57.2420 10 -57.2639
11 -55.3529 12 -54.4370 13 -54.3179 14 -55.8691 15 -54.3707
16 -54.4849 17 -55.6861 18 -54.2632 19 -54.3658 20 -55.4107
21 -54.4177 22 -54.2547 23 -57.4310 24 -55.5431 25 -55.5406
26 -57.4755 27 -55.4432 28 -55.5489 29 -55.5152 30 -55.3632
31 -57.4113 32 -57.4581 33 -55.3406 34 -54.1418 35 -54.0938
36 -55.4569 37 -53.9072 38 -54.1660 39 -55.5970 40 -54.1627
41 -54.3308 42 -55.2848 43 -54.2858 44 -54.1469 45 -57.3226
46 -55.3468 47 -55.4274 48 -57.3159 49 -55.2955 50 -55.5003
51 -55.2707 52 -55.2158 53 -56.9581 54 -57.5103 55 -55.3955
56 -54.2248 57 -54.3107 58 -55.7205 59 -54.1971 60 -54.2927
61 -56.0012 62 -54.4030 63 -54.5790 64 -55.4271 65 -54.6853
66 -54.5308 67 -57.2340 68 -55.4026 69 -55.4011 70 -57.2910
71 -55.2417 72 -55.3458 73 -55.3919 74 -55.3247 75 -57.3313
76 -57.1810 77 -55.3160 78 -54.1767 79 -54.2325 80 -55.7591
81 -54.1477 82 -54.1993 83 -56.4590 84 -55.0407 85 -55.0379
86 -56.0519 87 -55.1917 88 -54.6307 89 -57.8769 90 -55.6112
91 -55.6188 92 -57.7263 93 -55.4277 94 -55.4545 95 -55.4346
96 -55.4134 97 -57.3579 98 -57.3086 99 -55.4722 100 -54.5644
101 -54.4549 102 -55.8872 103 -54.3354 104 -54.5424 105 -55.4910
106 -53.8180 107 -53.8772 108 -53.6858 109 -54.0078 110 -54.0733
111 -70.2766 112 -70.6229 113 -70.9136 114 -70.8770 115 -70.7058
116 -70.5735 117 -70.6065 118 -70.7014 119 -71.1960 120 -70.8104
121 -77.2531 122 -75.8468 123 -75.8163 124 -75.9421 125 -76.0003
126 -76.8802 127 -76.1027 128 -76.1943 129 -76.1510 130 -76.1612
131 -77.3015 132 -76.0988 133 -75.9486 134 -75.5369 135 -75.7629
136 -77.1946 137 -75.8633 138 -76.0243 139 -76.0156 140 -75.8868
141 -77.1622 142 -76.6956 143 -76.4486 144 -76.0711 145 -75.9969
146 -37.9581 147 -38.1136 148 -37.6215 149 -37.6340 150 -37.7538
151 -37.7628 152 -37.4788 153 -37.5129 154 -37.7530 155 -37.6514
156 -38.4140 157 -38.2237 158 -37.2960 159 -37.4214 160 -36.9696
161 -37.2969 162 -37.3453 163 -37.4324 164 -37.5866 165 -37.4572
166 -38.2857 167 -38.1213 168 -37.2565 169 -37.7297 170 -37.4214
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3804.10336 110.57163 -2920.00750 -184.05717 2265.26555 1136.57051
Hartree 6017.32914 9680.82209 6548.18401 -312.71315 1158.82361 219.48920
E(xc) -2772.31818 -2774.13715 -2771.72325 1.02325 5.79660 4.90527
Local -10845.60280-18513.94960-12314.78446 524.17248 -3353.12429 -1276.35177
n-local -1259.57059 -1258.34161 -1257.54852 -8.17912 0.15216 -5.22319
augment 137.10438 139.35307 140.89544 -0.37776 2.29218 0.25126
Kinetic 11610.31543 11702.30494 11658.28740 -17.82254 -81.66599 -75.08848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.0316023 -17.5622560 -20.8824947 2.0459991 -2.4601770 4.5527877
in kB -13.7164775 -11.4538249 -13.6192319 1.3343682 -1.6044884 2.9692560
external PRESSURE = -12.9298448 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.655E+02 0.181E+02 0.124E+02 -.696E+02 -.203E+02 -.162E+02 0.418E+01 0.218E+01 0.373E+01 0.112E-02 -.617E-04 0.314E-03
0.654E+02 0.123E+02 -.876E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.250E+00 -.155E+01 0.145E-02 0.219E-03 -.436E-03
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0.117E+02 -.733E+01 0.423E+02 -.110E+02 0.764E+01 -.481E+02 -.731E+00 -.306E+00 0.587E+01 0.924E-03 0.302E-03 0.273E-03
0.484E+02 -.341E+02 0.472E+02 -.522E+02 0.369E+02 -.505E+02 0.385E+01 -.283E+01 0.330E+01 0.875E-03 0.336E-03 0.126E-03
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0.558E+02 0.266E+01 0.320E+02 -.614E+02 -.452E+01 -.363E+02 0.554E+01 0.185E+01 0.435E+01 -.219E-03 0.257E-03 -.360E-04
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-----------------------------------------------------------------------------------------------
0.928E+01 0.453E+01 0.606E+02 -.675E-13 -.306E-12 0.323E-12 -.929E+01 -.457E+01 -.605E+02 -.146E-01 -.104E-01 -.715E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60701 5.98875 11.93165 0.013999 0.009177 0.006921
0.30019 6.68759 12.53470 -0.002987 0.006531 -0.002805
0.39036 7.96202 11.95591 -0.007392 -0.012282 0.000467
12.78455 8.07653 10.92164 0.000128 0.006701 -0.005698
1.31262 8.90610 12.39339 -0.000744 -0.001447 0.000247
2.11887 8.49154 13.44703 -0.005124 -0.006640 -0.008982
2.04136 7.20872 0.47004 -0.001181 -0.002324 0.001668
1.13709 6.25423 0.01952 0.001003 0.004336 0.000761
2.88667 7.17904 1.69043 0.012027 -0.012554 0.013518
3.00984 9.32168 0.75437 0.006542 -0.008122 0.005816
3.64958 9.07433 3.12485 0.008777 0.006085 0.016895
4.58692 10.09608 3.26686 -0.006901 -0.008780 0.003709
4.67693 10.80481 4.46672 -0.010321 -0.008328 0.003672
3.82360 10.47258 5.51757 0.003145 -0.000956 0.001765
2.89472 9.43166 5.38539 0.014362 0.010513 -0.022428
2.80827 8.73443 4.19371 0.003283 0.007210 0.000044
4.46855 12.27285 7.04533 0.003017 0.001686 0.003529
5.85691 12.37595 7.08199 0.008107 -0.001492 -0.005110
6.43773 0.03197 7.66348 -0.003566 -0.003756 0.001674
5.62713 1.03783 8.19283 0.005778 0.011796 0.001328
4.23467 0.94150 8.11432 0.000101 -0.004509 0.002266
3.66148 13.29248 7.53826 -0.007957 0.008205 -0.000046
7.17800 2.06075 9.89547 0.000966 0.005187 0.006342
7.29818 3.43085 10.46731 -0.008551 -0.005688 -0.004926
6.34137 4.24636 9.85500 -0.003991 -0.003565 -0.006085
5.65703 3.45037 8.81295 -0.006894 -0.000419 -0.008702
6.13758 5.57740 10.20762 0.001181 -0.002911 -0.003675
7.00982 6.05879 11.17592 0.006600 -0.000339 -0.000138
7.98653 5.25088 11.76378 0.005067 0.009811 0.005259
8.15554 3.90602 11.45387 -0.008184 -0.000350 -0.002199
8.83792 6.10345 12.62116 0.013312 0.010760 0.005330
7.20331 7.45169 11.66178 0.002557 0.000446 -0.005788
9.26404 8.56357 12.61468 -0.012594 -0.020707 -0.000652
10.26235 8.50478 0.05585 0.005698 0.004359 -0.000106
11.25153 9.47865 0.09167 0.009263 0.013282 0.008761
11.22578 10.53560 12.72287 0.011956 0.000573 -0.003372
10.19714 10.63691 11.78500 0.015375 0.009201 0.008100
9.21769 9.65028 11.72585 0.011072 -0.008233 0.002421
12.58111 11.97217 0.44785 -0.012640 0.007118 -0.013792
0.44927 12.10514 0.82669 0.000128 0.002363 0.009076
0.76562 12.50133 2.13274 0.012613 0.005527 0.013449
13.20575 12.80013 3.02668 -0.020854 -0.001208 -0.016391
11.87265 12.77356 2.59190 -0.003481 0.004425 -0.002892
11.55544 12.34765 1.31788 0.016223 0.001172 0.010280
12.54912 12.32499 5.32363 -0.011817 -0.004970 0.013083
12.60434 13.03772 6.60656 0.007681 0.004208 -0.010132
0.18870 0.48576 6.54063 -0.005803 -0.004556 0.014481
0.67110 0.53759 5.11487 0.009531 0.002777 0.002591
0.61184 1.17245 7.67674 0.008048 0.006315 0.005799
13.31666 0.96670 8.82936 -0.002295 -0.004652 -0.005460
12.15258 0.20252 8.80642 0.009317 0.007400 -0.002622
11.78457 12.89330 7.71519 0.003376 0.005766 -0.002611
11.45965 0.30806 10.10389 -0.004962 -0.000945 0.008488
0.04830 1.49332 10.24585 0.005353 0.001877 -0.015574
11.92401 1.47447 12.26629 0.000673 -0.001378 0.013865
10.57483 1.48529 12.66902 -0.011779 -0.008518 -0.004318
10.20995 1.92799 0.40241 0.004694 0.009186 -0.001495
11.17917 2.39327 1.29336 -0.010776 0.004469 0.002040
12.52448 2.35839 0.91620 -0.009428 0.002074 -0.010539
12.89684 1.89277 13.19495 -0.001689 -0.008297 -0.009653
9.78490 3.38569 3.06638 0.019648 -0.010414 -0.010940
8.83284 4.03436 2.27190 -0.001152 -0.001773 -0.011100
7.76930 4.71685 2.87128 0.005864 -0.005213 0.001914
7.64518 4.75660 4.25915 -0.026750 0.016974 0.002302
8.59318 4.09232 5.05118 -0.001832 0.001318 -0.006490
9.65129 3.40744 4.46447 0.010175 -0.007994 -0.011691
5.40892 5.37824 5.43691 -0.007188 -0.016693 -0.009212
5.13394 6.51717 6.38768 0.007432 0.007675 0.001138
6.24309 7.37123 6.37836 0.005632 -0.008929 -0.011696
7.18463 6.88504 5.34650 0.019111 0.021973 -0.006319
6.39061 8.45134 7.24584 -0.005027 -0.002073 -0.003141
5.32163 8.65921 8.10574 -0.009451 -0.001289 0.004440
4.16730 7.87419 8.06640 0.000632 0.001496 -0.002841
4.04123 6.77063 7.21859 -0.003246 -0.002978 -0.000330
3.16697 8.49727 8.98073 -0.003039 -0.008201 -0.002625
5.12458 9.75784 9.08277 0.005933 -0.002457 -0.006792
3.06218 10.78641 10.05927 -0.000581 0.000617 0.000748
1.69796 10.94074 9.79025 -0.007774 0.000516 -0.002447
1.02891 12.11037 10.14250 0.001804 -0.005348 -0.004810
1.73309 13.19042 10.68208 -0.001944 0.004167 0.003536
3.06223 12.99155 11.07242 -0.006689 -0.000488 -0.005418
3.71964 11.79431 10.78697 0.001404 -0.007425 -0.005169
1.49501 3.64500 10.09591 -0.004976 -0.009000 -0.035221
0.09411 3.06860 10.24830 -0.000840 0.005944 0.048283
12.56891 3.59530 9.26083 0.011744 0.011166 -0.018898
12.96710 4.30735 8.18088 -0.001433 0.010899 0.003622
0.90614 4.52963 7.90234 -0.001667 -0.012311 0.030082
1.86197 4.18716 8.79649 0.007554 0.008698 -0.024261
11.08282 5.87934 7.96910 -0.000646 -0.020150 0.024040
10.87232 7.00027 7.04820 0.006642 0.003978 0.004872
11.51677 6.71007 5.83633 -0.009673 0.008660 0.003391
12.30353 5.46528 6.02915 -0.001935 -0.001614 0.000325
11.39069 7.53221 4.71864 -0.010484 0.011516 0.011541
10.63199 8.68007 4.93106 0.007889 -0.005777 -0.006625
10.10914 9.01599 6.18177 0.003553 -0.005663 -0.001156
10.18751 8.18296 7.28603 0.004727 0.003918 -0.021569
9.33296 10.26427 6.05288 -0.005835 0.000270 0.027122
10.10021 9.66312 3.94994 -0.001174 -0.001476 -0.009442
8.61361 11.69535 4.16961 0.015564 -0.030940 0.002113
7.82278 11.58172 3.02171 -0.001298 0.009912 0.001066
7.03115 12.65298 2.60507 0.000613 -0.014654 -0.011027
7.03290 0.37003 3.35051 0.001658 0.009185 0.005321
7.86651 0.49615 4.46749 0.004450 0.008982 0.008408
8.65776 12.90685 4.87316 0.001464 -0.008892 -0.004602
5.58549 1.72795 1.95141 0.005384 -0.002202 -0.011659
4.39779 2.45680 2.05814 0.000222 0.001615 0.000910
3.75521 2.86721 0.89318 -0.013999 0.015138 0.001034
4.27744 2.54682 13.17449 -0.011075 0.006394 -0.020312
5.46169 1.81457 13.09182 0.007957 -0.002895 -0.003592
6.13433 1.41156 0.70653 -0.006440 0.000472 0.007057
12.07043 6.88113 11.01345 0.004090 -0.010707 0.005361
3.38346 8.49802 1.85156 0.008862 0.007433 0.002184
6.18640 2.14849 8.88312 0.002550 0.003403 0.006095
8.40408 7.44245 12.41736 0.008276 0.004360 -0.006826
13.38138 13.02029 4.42661 0.008850 -0.004695 0.003360
12.28288 1.05558 10.94776 -0.008366 -0.006731 0.006595
6.72025 5.63226 4.92497 0.004673 -0.019223 -0.006474
3.76750 9.66547 9.51786 -0.004043 -0.009195 0.002903
12.04796 5.03927 7.37699 0.006328 0.009102 -0.006520
9.30804 10.57581 4.69035 0.000268 0.005963 -0.003120
3.78641 11.10015 6.73860 0.011470 0.007649 0.009772
12.18231 4.86654 12.17561 -0.005791 -0.007564 -0.001464
12.54414 8.98300 10.13683 -0.009427 0.000800 -0.008672
3.08726 6.24685 2.45385 -0.001303 -0.001807 0.019418
3.32180 10.49336 0.61302 -0.001289 0.018742 -0.004402
12.25524 11.48169 12.72678 -0.002977 -0.010845 0.015827
7.75740 1.04500 10.23880 0.000489 -0.006799 0.010600
4.80479 3.82923 8.02069 0.008160 -0.006709 0.001770
9.75244 5.74028 13.34337 0.005730 0.004373 -0.001463
6.49113 8.42159 11.45005 0.003329 0.013230 -0.008109
10.92938 2.76650 2.60896 -0.013089 0.009025 -0.011338
11.93882 11.29200 5.08310 -0.005549 -0.005004 -0.004920
1.50445 1.27055 4.61486 -0.000547 -0.003794 -0.005776
10.35179 13.31305 10.35586 -0.009699 -0.001558 0.004061
2.25998 3.71293 11.06397 0.026196 -0.002159 0.023428
1.23484 1.01112 10.88198 -0.005329 -0.004399 0.007989
4.70683 4.43186 5.14753 0.013178 -0.003428 -0.009031
8.17618 7.44978 4.90487 -0.007008 -0.015803 -0.001328
2.03039 8.09335 9.19804 -0.000380 0.006492 0.003311
5.93875 10.59571 9.42430 -0.013461 0.005357 -0.001042
6.20877 1.44391 3.15315 0.001545 -0.002861 0.007612
10.53396 5.67891 9.05125 -0.006260 0.005473 0.014866
13.05376 4.89728 5.25541 0.004147 0.000958 -0.027878
8.77780 10.88462 6.95648 -0.005370 0.001145 0.013981
10.24546 9.67943 2.74263 -0.000862 0.002195 -0.013380
1.35881 9.91306 11.98337 -0.006105 -0.012162 0.000352
1.04051 5.26693 0.47252 0.004412 0.011847 0.006714
5.22373 10.36664 2.42714 -0.007783 -0.002930 0.002081
5.39132 11.62017 4.56146 0.000800 0.014030 0.008484
2.22011 9.20765 6.21211 0.001791 0.018114 0.008348
2.06825 7.94296 4.07958 -0.010965 -0.002592 0.001293
6.50264 11.57281 6.73293 -0.007722 0.007735 0.001980
7.52146 0.08667 7.75389 -0.001655 0.003666 0.004104
3.60886 1.72065 8.54362 0.003592 -0.001265 0.001342
2.58369 13.15102 7.53097 0.001072 -0.003105 -0.004015
5.37746 6.19785 9.73532 0.005773 -0.001010 -0.006392
8.93096 3.29564 11.91662 0.002147 0.002556 0.009000
10.28269 7.69385 0.77607 -0.004545 0.004113 -0.002918
12.02530 9.43354 0.85722 -0.018920 -0.002211 -0.002224
10.15740 11.48428 11.10234 0.008865 -0.011038 0.014801
8.42004 9.73659 10.98858 0.012151 0.002026 -0.003215
1.25081 11.85248 0.13229 -0.011728 -0.010093 -0.001078
1.80934 12.53635 2.44731 -0.008738 0.002074 0.015628
11.07144 13.06591 3.26995 0.007238 0.003915 0.012727
10.51635 12.28339 0.99843 -0.001203 -0.006833 0.000772
1.47811 1.83261 7.64380 -0.016327 -0.011079 0.006761
10.92233 12.22415 7.74631 0.004676 0.011209 0.003859
9.80499 1.11069 11.99640 0.013166 0.003194 -0.010781
9.16178 1.88607 0.69665 -0.009414 0.003512 0.001061
13.28742 2.67217 1.63056 -0.011550 0.004113 0.008747
0.48528 1.85643 12.94306 -0.006641 -0.002089 -0.008548
8.95829 4.07292 1.19231 -0.011443 0.000820 0.021470
7.05028 5.25238 2.24953 -0.003973 0.003685 0.004628
8.50693 4.13600 6.13996 0.009123 -0.002116 -0.021517
10.40124 2.90200 5.07598 -0.005800 0.005592 -0.026461
7.26462 9.10237 7.25406 -0.002550 -0.000327 -0.002424
3.14556 6.15323 7.20186 0.004275 0.002645 -0.002907
1.12223 10.13954 9.33395 0.000536 0.001949 -0.002447
13.43018 12.13383 9.98163 0.000193 0.001673 -0.002885
3.59139 0.32101 11.59128 -0.005525 -0.002698 -0.008651
4.75881 11.67401 11.08175 -0.005499 -0.001016 -0.007473
13.23147 3.36950 11.25838 0.018179 -0.013804 -0.027545
11.51229 3.43113 9.46582 -0.013453 -0.003455 0.005773
1.17927 5.00477 6.96044 0.003050 0.006648 -0.017187
2.91527 4.40262 8.61718 -0.021591 -0.010669 -0.001168
11.82393 7.27911 3.75017 -0.007006 0.005349 0.004987
9.73588 8.43011 8.24692 0.000080 -0.000503 0.007825
7.80197 10.64194 2.47003 0.000482 0.006713 0.004712
6.37997 12.53687 1.73929 0.010582 0.004047 0.017081
7.85005 1.43441 5.01910 0.002190 -0.012809 -0.003816
9.28414 13.00252 5.75831 -0.008935 -0.005486 -0.013802
4.01050 2.70649 3.04708 0.008803 0.001633 0.001999
2.83789 3.45292 0.97172 -0.001553 -0.001661 0.002210
5.88246 1.53984 12.12372 -0.017990 0.000362 0.010596
7.07062 0.86163 0.62853 0.016514 -0.008763 -0.001794
11.29143 6.62681 10.39735 -0.000067 0.001767 -0.002473
3.75690 2.87254 12.27517 0.001650 -0.004936 0.013662
-----------------------------------------------------------------------------------
total drift: -0.025186 -0.048740 0.041579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6169527241 eV
energy without entropy= -1428.6677489219 energy(sigma->0) = -1428.63388479
d Force = 0.5272099E-03[ 0.425E-03, 0.629E-03] d Energy = 0.5661599E-03-0.389E-04
d Force =-0.1828969E+01[-0.183E+01,-0.183E+01] d Ewald =-0.1828969E+01-0.261E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000566 1 .order -0.000527 -0.000629 -0.000425
(g-gl).g = 0.447E-02 g.g = 0.392E-02 gl.gl = 0.357E-02
g(Force) = 0.392E-02 g(Stress)= 0.000E+00 ortho =-0.195E-03
gamma = 1.25093
trial = 0.17118
opt step = 0.52859 (harmonic = 0.52859) maximal distance =0.00458237
next E = -1428.617358 (d E = -0.00097)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2366158E-03 (-0.4425783E-01)
number of electron 692.0000048 magnetization
augmentation part 29.5030530 magnetization
free energy = -0.142861671595E+04 energy without entropy= -0.142866750617E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.7217715E-03 (-0.9186158E-03)
number of electron 692.0000048 magnetization
augmentation part 29.5024682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
0.9839
free energy = -0.142861743772E+04 energy without entropy= -0.142866822586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.4753700E-04 (-0.2521462E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5026668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
0.9836 1.9871
free energy = -0.142861739018E+04 energy without entropy= -0.142866811922E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.2142115E-05 (-0.1179440E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5028613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
2.3033 0.8612 0.8612
free energy = -0.142861738804E+04 energy without entropy= -0.142866820636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.9671057E-06 (-0.2140416E-05)
number of electron 692.0000048 magnetization
augmentation part 29.5028613 magnetization
free energy = -0.142861738707E+04 energy without entropy= -0.142866813116E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1545 2 -55.2390 3 -55.2568 4 -57.1731 5 -55.1034
6 -55.3053 7 -55.3205 8 -55.2069 9 -57.2417 10 -57.2626
11 -55.3517 12 -54.4364 13 -54.3177 14 -55.8690 15 -54.3707
16 -54.4842 17 -55.6856 18 -54.2629 19 -54.3654 20 -55.4100
21 -54.4171 22 -54.2540 23 -57.4307 24 -55.5433 25 -55.5403
26 -57.4765 27 -55.4427 28 -55.5489 29 -55.5151 30 -55.3628
31 -57.4119 32 -57.4575 33 -55.3406 34 -54.1410 35 -54.0936
36 -55.4572 37 -53.9072 38 -54.1658 39 -55.5977 40 -54.1621
41 -54.3292 42 -55.2833 43 -54.2852 44 -54.1469 45 -57.3220
46 -55.3470 47 -55.4277 48 -57.3156 49 -55.2956 50 -55.5007
51 -55.2710 52 -55.2156 53 -56.9583 54 -57.5107 55 -55.3941
56 -54.2235 57 -54.3106 58 -55.7204 59 -54.1969 60 -54.2911
61 -55.9997 62 -54.4025 63 -54.5773 64 -55.4253 65 -54.6838
66 -54.5292 67 -57.2341 68 -55.4019 69 -55.3999 70 -57.2916
71 -55.2405 72 -55.3449 73 -55.3911 74 -55.3236 75 -57.3307
76 -57.1803 77 -55.3147 78 -54.1764 79 -54.2322 80 -55.7587
81 -54.1468 82 -54.1981 83 -56.4571 84 -55.0438 85 -55.0383
86 -56.0520 87 -55.1931 88 -54.6328 89 -57.8773 90 -55.6128
91 -55.6201 92 -57.7268 93 -55.4290 94 -55.4562 95 -55.4364
96 -55.4147 97 -57.3597 98 -57.3106 99 -55.4716 100 -54.5640
101 -54.4550 102 -55.8858 103 -54.3344 104 -54.5422 105 -55.4880
106 -53.8152 107 -53.8750 108 -53.6832 109 -54.0061 110 -54.0707
111 -70.2787 112 -70.6217 113 -70.9138 114 -70.8783 115 -70.7040
116 -70.5725 117 -70.6033 118 -70.6993 119 -71.1953 120 -70.8119
121 -77.2546 122 -75.8468 123 -75.8180 124 -75.9441 125 -75.9974
126 -76.8820 127 -76.1010 128 -76.1972 129 -76.1520 130 -76.1592
131 -77.2992 132 -76.0988 133 -75.9489 134 -75.5383 135 -75.7539
136 -77.1945 137 -75.8658 138 -76.0299 139 -76.0164 140 -75.8866
141 -77.1593 142 -76.6965 143 -76.4502 144 -76.0739 145 -75.9980
146 -37.9574 147 -38.1140 148 -37.6208 149 -37.6316 150 -37.7533
151 -37.7630 152 -37.4792 153 -37.5111 154 -37.7525 155 -37.6520
156 -38.4169 157 -38.2250 158 -37.2954 159 -37.4195 160 -36.9683
161 -37.2969 162 -37.3493 163 -37.4355 164 -37.5853 165 -37.4576
166 -38.2896 167 -38.1236 168 -37.2594 169 -37.7309 170 -37.4237
171 -37.4464 172 -37.6238 173 -37.7303 174 -38.0418 175 -37.8693
176 -38.1832 177 -38.2702 178 -37.2700 179 -37.6852 180 -37.3822
181 -37.2097 182 -37.8698 183 -38.1234 184 -38.1920 185 -37.7425
186 -38.3392 187 -38.3777 188 -37.7129 189 -37.7589 190 -37.6128
191 -37.8286 192 -36.9160 193 -37.0692 194 -37.3530 195 -37.6014
196 -39.8534 197 -36.8337
E-fermi : -0.4155 XC(G=0): -7.3481 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9941 2.00000
2 -22.6658 2.00000
3 -22.6432 2.00000
4 -22.6258 2.00000
5 -22.5846 2.00000
6 -22.5812 2.00000
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24 -21.7434 2.00000
25 -21.4776 2.00000
26 -20.2775 2.00000
27 -19.9475 2.00000
28 -19.8853 2.00000
29 -19.8782 2.00000
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31 -19.7301 2.00000
32 -19.7240 2.00000
33 -19.6909 2.00000
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35 -19.3864 2.00000
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63 -14.7567 2.00000
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69 -14.1986 2.00000
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73 -13.9879 2.00000
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99 -11.3330 2.00000
100 -11.2043 2.00000
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103 -11.0429 2.00000
104 -10.9915 2.00000
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116 -10.2751 2.00000
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118 -10.2041 2.00000
119 -10.1883 2.00000
120 -10.1040 2.00000
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122 -10.0069 2.00000
123 -9.9242 2.00000
124 -9.8052 2.00000
125 -9.7139 2.00000
126 -9.5737 2.00000
127 -9.4757 2.00000
128 -9.4170 2.00000
129 -9.3326 2.00000
130 -9.2228 2.00000
131 -9.1735 2.00000
132 -9.1183 2.00000
133 -9.0934 2.00000
134 -9.0450 2.00000
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136 -8.8667 2.00000
137 -8.8191 2.00000
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139 -8.7925 2.00000
140 -8.7119 2.00000
141 -8.6977 2.00000
142 -8.4674 2.00000
143 -8.4017 2.00000
144 -8.3520 2.00000
145 -8.2869 2.00000
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148 -8.0802 2.00000
149 -8.0158 2.00000
150 -7.9010 2.00000
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152 -7.8413 2.00000
153 -7.7961 2.00000
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160 -7.4214 2.00000
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162 -7.3449 2.00000
163 -7.2992 2.00000
164 -7.2185 2.00000
165 -7.1953 2.00000
166 -7.1601 2.00000
167 -7.1400 2.00000
168 -7.1259 2.00000
169 -7.1188 2.00000
170 -7.1031 2.00000
171 -7.0567 2.00000
172 -7.0337 2.00000
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174 -7.0020 2.00000
175 -6.9628 2.00000
176 -6.9363 2.00000
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178 -6.8870 2.00000
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206 -6.1262 2.00000
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209 -6.0479 2.00000
210 -6.0227 2.00000
211 -6.0044 2.00000
212 -5.9927 2.00000
213 -5.9505 2.00000
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215 -5.9157 2.00000
216 -5.9047 2.00000
217 -5.8907 2.00000
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219 -5.8479 2.00000
220 -5.8269 2.00000
221 -5.7965 2.00000
222 -5.7682 2.00000
223 -5.7540 2.00000
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242 -5.2559 2.00000
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245 -5.1978 2.00000
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250 -5.0746 2.00000
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260 -4.7809 2.00000
261 -4.7676 2.00000
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263 -4.6937 2.00000
264 -4.6399 2.00000
265 -4.6323 2.00000
266 -4.5631 2.00000
267 -4.4894 2.00000
268 -4.3959 2.00000
269 -4.3515 2.00000
270 -4.3179 2.00000
271 -4.2909 2.00000
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274 -4.1134 2.00000
275 -4.0821 2.00000
276 -3.9905 2.00000
277 -3.9866 2.00000
278 -3.8674 2.00000
279 -3.8106 2.00000
280 -3.7225 2.00000
281 -3.6075 2.00000
282 -3.5617 2.00000
283 -3.4546 2.00000
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285 -3.4326 2.00000
286 -3.4124 2.00000
287 -3.2832 2.00000
288 -3.1367 2.00000
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290 -2.9890 2.00000
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343 -0.7223 2.05222
344 -0.6548 2.07066
345 -0.5705 1.96672
346 -0.5518 1.90643
347 0.4864 -0.00000
348 0.5897 -0.00000
349 0.7903 -0.00000
350 0.8478 -0.00000
351 1.0232 -0.00000
352 1.1476 -0.00000
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354 1.6196 -0.00000
355 1.7713 -0.00000
356 1.7939 -0.00000
357 1.8435 -0.00000
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360 2.1182 -0.00000
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362 2.6806 -0.00000
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367 3.1685 -0.00000
368 3.1932 -0.00000
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370 3.3012 -0.00000
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372 3.3532 -0.00000
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378 3.6027 -0.00000
379 3.6861 -0.00000
380 3.7685 -0.00000
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383 4.0736 -0.00000
384 4.1704 -0.00000
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388 4.6349 -0.00000
389 4.6515 -0.00000
390 4.6675 -0.00000
391 4.7201 -0.00000
392 4.7553 -0.00000
393 4.7982 -0.00000
394 4.8197 -0.00000
395 4.8645 -0.00000
396 4.9346 0.00000
397 4.9519 0.00000
398 4.9860 0.00000
399 5.0062 0.00000
400 5.0262 0.00000
401 5.0416 0.00000
402 5.0911 0.00000
403 5.1000 0.00000
404 5.1332 0.00000
405 5.2172 0.00000
406 5.2457 0.00000
407 5.3691 0.00000
408 5.4121 0.00000
409 5.4624 0.00000
410 5.5290 0.00000
411 5.6001 0.00000
412 5.6644 0.00000
413 5.7015 0.00000
414 5.7934 0.00000
415 5.8701 0.00000
416 5.9398 0.00000
417 5.9812 0.00000
418 6.0764 0.00000
419 6.1467 0.00000
420 6.1718 0.00000
421 6.2117 0.00000
422 6.2756 0.00000
423 6.3222 0.00000
424 6.3547 0.00000
425 6.3611 0.00000
426 6.4268 0.00000
427 6.5062 0.00000
428 6.5611 0.00000
429 6.5924 0.00000
430 6.6691 0.00000
431 6.6948 0.00000
432 6.7131 0.00000
433 6.7276 0.00000
434 6.7756 0.00000
435 6.7854 0.00000
436 6.8457 0.00000
437 6.8762 0.00000
438 6.9118 0.00000
439 6.9312 0.00000
440 6.9951 0.00000
441 6.9977 0.00000
442 7.0278 0.00000
443 7.0726 0.00000
444 7.1266 0.00000
445 7.1379 0.00000
446 7.1695 0.00000
447 7.1904 0.00000
448 7.2196 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.450 -0.031 -0.314 -0.105 -0.003 -0.070
-4.354 2.231 0.284 0.052 0.240 0.067 0.003 0.045
-0.450 0.284 1.885 -0.199 0.247 0.204 -0.039 0.035
-0.031 0.052 -0.199 1.400 0.208 -0.039 0.119 0.027
-0.314 0.240 0.247 0.208 1.525 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3804.93540 111.45660 -2916.24058 -182.57374 2266.23003 1137.03292
Hartree 6017.51750 9681.71540 6550.82993 -311.70348 1159.71081 219.68366
E(xc) -2772.37314 -2774.18580 -2771.76606 1.02504 5.79577 4.90659
Local -10845.04908-18515.68708-12321.02789 521.72805 -3354.97719 -1277.02186
n-local -1259.61475 -1258.38942 -1257.61621 -8.17890 0.14750 -5.21826
augment 137.10156 139.34537 140.88503 -0.37695 2.29321 0.25222
Kinetic 11610.72819 11702.60011 11658.49995 -17.87999 -81.53588 -75.11393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8107385 -17.3304386 -20.6214494 2.0400242 -2.3357376 4.5213478
in kB -13.5724337 -11.3026373 -13.4489823 1.3304714 -1.5233310 2.9487514
external PRESSURE = -12.7746844 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.935E+01 0.448E+01 0.606E+02 0.545E-12 -.593E-12 -.131E-11 -.934E+01 -.453E+01 -.605E+02 -.398E-01 0.108E-01 -.306E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60765 5.98871 11.93197 0.013241 -0.008476 0.015322
0.30058 6.68750 12.53549 -0.001391 0.005665 -0.002195
0.39076 7.96176 11.95655 -0.013174 -0.008071 -0.005221
12.78472 8.07631 10.92180 0.019865 0.003322 0.013331
1.31284 8.90607 12.39401 -0.002022 -0.002851 -0.002938
2.11893 8.49164 13.44779 -0.012234 -0.013036 -0.015632
2.04131 7.20891 0.47112 -0.000508 -0.001190 -0.000720
1.13747 6.25440 0.02076 -0.012901 0.000409 -0.011922
2.88616 7.17917 1.69153 0.015338 0.005379 0.000773
3.00945 9.32158 0.75458 0.022071 0.024545 0.010134
3.64907 9.07444 3.12510 0.023668 0.021690 0.005835
4.58652 10.09633 3.26651 -0.009989 -0.011072 0.011407
4.67680 10.80505 4.46648 -0.003318 -0.001827 0.000734
3.82358 10.47340 5.51762 0.001721 -0.008547 -0.003133
2.89453 9.43254 5.38554 0.014573 0.015893 -0.013094
2.80788 8.73548 4.19401 -0.001139 -0.002661 -0.006447
4.46897 12.27334 7.04476 0.008553 0.003214 0.010600
5.85735 12.37618 7.08188 0.006329 0.006481 -0.003496
6.43778 0.03218 7.66401 0.002847 -0.007211 -0.001836
5.62703 1.03807 8.19309 0.008697 0.003935 0.000306
4.23467 0.94137 8.11447 0.001521 0.005177 0.007186
3.66181 13.29255 7.53814 -0.011537 0.010964 -0.002619
7.17754 2.06078 9.89606 0.011156 -0.013534 0.014777
7.29800 3.43105 10.46767 -0.009030 -0.009354 -0.004485
6.34148 4.24666 9.85505 -0.006400 -0.014586 -0.014494
5.65693 3.45048 8.81278 0.014748 -0.006736 0.012340
6.13799 5.57769 10.20710 0.007612 -0.004170 0.001706
7.01027 6.05895 11.17539 0.007799 0.000441 0.001266
7.98665 5.25094 11.76366 0.009941 0.020641 0.012038
8.15539 3.90622 11.45438 -0.013740 -0.008883 -0.011087
8.83845 6.10364 12.62098 0.006428 0.007135 0.001816
7.20412 7.45167 11.66088 -0.005917 0.016028 -0.007751
9.26425 8.56369 12.61440 -0.010523 -0.021903 -0.002618
10.26207 8.50482 0.05578 0.008292 -0.001144 0.009728
11.25117 9.47851 0.09261 0.018911 0.021891 0.010900
11.22605 10.53580 12.72423 0.010302 -0.005028 -0.007159
10.19813 10.63679 11.78559 0.017933 0.022411 0.003188
9.21883 9.65029 11.72561 0.003098 -0.009256 -0.002753
12.58097 11.97186 0.44980 0.001364 0.011945 -0.019612
0.44937 12.10510 0.82821 -0.014156 0.005340 0.026050
0.76552 12.50149 2.13422 -0.010122 0.007360 0.019151
13.20532 12.80035 3.02779 -0.014645 -0.000205 -0.009323
11.87223 12.77380 2.59321 0.001091 0.009371 0.011730
11.55532 12.34779 1.31941 0.007690 -0.001274 0.006296
12.54830 12.32542 5.32456 -0.007682 -0.009451 0.002847
12.60376 13.03824 6.60720 0.012720 -0.000152 -0.023635
0.18853 0.48589 6.54103 -0.009610 -0.004687 0.017845
0.67110 0.53781 5.11598 0.006633 -0.008305 -0.013048
0.61190 1.17258 7.67668 0.002260 0.003249 0.013539
13.31641 0.96692 8.82898 0.001188 -0.004271 0.002592
12.15237 0.20272 8.80603 0.009863 0.016066 0.012673
11.78401 12.89373 7.71544 -0.000574 -0.002447 -0.011590
11.45947 0.30778 10.10317 -0.005925 0.007954 0.026791
0.04835 1.49309 10.24557 0.003679 0.000579 -0.019294
11.92388 1.47443 12.26569 -0.009779 -0.011084 -0.004755
10.57448 1.48475 12.66732 -0.002784 0.002553 0.018390
10.20940 1.92779 0.40063 0.013211 0.008825 -0.004225
11.17867 2.39337 1.29151 -0.013565 0.003802 0.010797
12.52416 2.35813 0.91527 -0.011278 -0.000137 -0.022614
12.89645 1.89258 13.19397 -0.009652 -0.004968 -0.000290
9.78419 3.38599 3.06474 0.027074 -0.013279 -0.024370
8.83189 4.03493 2.27085 0.003195 -0.004865 -0.014114
7.76910 4.71724 2.87156 -0.004109 0.000087 -0.015990
7.64523 4.75657 4.25922 -0.023589 0.017090 0.005169
8.59385 4.09221 5.05034 -0.011228 0.006340 -0.009300
9.65121 3.40776 4.46253 0.019202 -0.016034 -0.000632
5.40880 5.37776 5.43684 0.016983 0.009837 -0.003278
5.13382 6.51683 6.38760 0.015471 0.006570 -0.005828
6.24294 7.37104 6.37848 0.010576 -0.015313 -0.022990
7.18506 6.88514 5.34638 -0.045030 -0.009430 0.025250
6.39034 8.45135 7.24552 -0.005201 -0.008490 -0.007434
5.32142 8.65927 8.10504 -0.018502 -0.004096 0.010239
4.16727 7.87398 8.06573 -0.010108 0.006525 0.005682
4.04107 6.77036 7.21807 -0.003805 0.001843 0.006361
3.16658 8.49697 8.98042 0.015379 -0.006412 -0.008878
5.12437 9.75780 9.08187 -0.005072 -0.003054 -0.004398
3.06192 10.78625 10.05864 -0.005233 -0.007336 -0.005340
1.69756 10.94033 9.78953 -0.005850 0.002219 -0.000574
1.02869 12.11018 10.14174 0.002138 -0.012476 -0.008497
1.73308 13.19009 10.68118 -0.004670 0.004540 0.005303
3.06206 12.99126 11.07159 -0.000415 -0.007230 -0.007274
3.71949 11.79402 10.78616 -0.005646 -0.007174 -0.006403
1.49504 3.64411 10.09424 0.065323 0.003833 0.060014
0.09476 3.06876 10.24772 -0.012649 -0.004968 0.064598
12.56972 3.59532 9.26063 -0.010106 0.007246 -0.013549
12.96696 4.30737 8.18079 0.015538 0.022899 -0.010666
0.90626 4.52936 7.90180 -0.014624 0.003223 0.003544
1.86205 4.18701 8.79568 0.032130 0.005407 -0.024307
11.08334 5.88050 7.97010 -0.001368 -0.037244 0.021178
10.87258 7.00079 7.04867 0.011321 -0.011106 0.011728
11.51674 6.71010 5.83689 -0.013600 0.018894 -0.004897
12.30293 5.46573 6.02942 -0.001072 -0.009479 0.020166
11.39054 7.53195 4.71908 -0.005933 0.004860 0.007745
10.63220 8.67973 4.93118 -0.003823 0.010495 -0.010448
10.10929 9.01580 6.18184 -0.002406 -0.004018 0.002949
10.18757 8.18271 7.28632 -0.007046 0.032180 -0.023133
9.33270 10.26402 6.05301 0.004572 -0.006763 0.019684
10.10023 9.66282 3.94959 0.002540 -0.002168 -0.020680
8.61424 11.69518 4.16998 0.003666 -0.020019 -0.001319
7.82302 11.58190 3.02249 -0.008260 -0.008362 -0.021716
7.03126 12.65278 2.60495 -0.000967 -0.017008 -0.017745
7.03327 0.36987 3.35015 -0.008629 0.017438 0.001017
7.86653 0.49593 4.46719 0.010073 0.001554 0.009649
8.65778 12.90683 4.87339 -0.003130 -0.012863 -0.013014
5.58568 1.72784 1.95150 0.000506 0.004443 0.001302
4.39847 2.45701 2.05892 -0.002403 0.001300 -0.015792
3.75549 2.86727 0.89430 -0.001795 0.006643 -0.017510
4.27690 2.54653 13.17524 0.008289 -0.002426 -0.021946
5.46161 1.81419 13.09204 -0.018266 0.011187 -0.005869
6.13385 1.41181 0.70677 0.017074 -0.017130 -0.003910
12.07106 6.88099 11.01358 0.005631 -0.018749 0.012476
3.38358 8.49804 1.85164 0.007515 0.011559 0.015669
6.18608 2.14854 8.88354 0.009147 0.002049 0.011608
8.40469 7.44252 12.41656 0.008458 0.003453 -0.005523
13.38131 13.02039 4.42782 0.001169 -0.008865 -0.003766
12.28302 1.05519 10.94735 -0.010772 -0.006450 0.000534
6.72059 5.63201 4.92534 0.000619 -0.021312 -0.006902
3.76728 9.66520 9.51720 -0.006471 -0.006559 0.005095
12.04762 5.03997 7.37763 0.014500 0.004585 -0.008088
9.30808 10.57543 4.69027 0.002044 0.003343 0.001875
3.78688 11.10088 6.73864 0.008459 -0.001745 0.002148
12.18347 4.86609 12.17617 -0.003448 0.010408 -0.008468
12.54474 8.98296 10.13738 -0.014881 0.008760 -0.018369
3.08644 6.24775 2.45556 0.000284 -0.017893 0.029776
3.32105 10.49377 0.61304 -0.007134 -0.008192 0.000186
12.25552 11.48176 12.72861 -0.006730 -0.013663 0.014105
7.75677 1.04471 10.24008 -0.013777 0.016985 0.000906
4.80520 3.82872 8.02025 -0.008773 0.004537 -0.012937
9.75261 5.74048 13.34365 0.005394 0.004628 -0.004297
6.49203 8.42183 11.44886 0.011136 0.003470 -0.006426
10.92878 2.76680 2.60715 -0.020798 0.010909 -0.014262
11.93759 11.29256 5.08367 0.000190 0.004936 0.000020
1.50469 1.27016 4.61547 0.000466 -0.000627 -0.001939
10.35146 13.31297 10.35546 -0.001093 -0.001090 -0.002288
2.26103 3.71180 11.06358 -0.033584 -0.007997 -0.059714
1.23497 1.01064 10.88136 -0.009781 0.001368 0.006895
4.70703 4.43166 5.14725 -0.000997 -0.022911 -0.014750
8.17568 7.44974 4.90502 0.045920 0.013274 -0.024765
2.03022 8.09307 9.19815 -0.007772 0.001811 0.003286
5.93810 10.59601 9.42327 -0.006874 0.008594 -0.000640
6.20922 1.44401 3.15280 0.011795 -0.012267 0.014624
10.53478 5.67955 9.05236 -0.007894 0.012203 0.015009
13.05298 4.89729 5.25617 0.012416 -0.006093 -0.041900
8.77764 10.88440 6.95658 -0.006517 0.001659 0.012898
10.24550 9.67936 2.74195 -0.004432 0.000560 0.017893
1.35904 9.91280 11.98331 -0.005171 -0.012882 0.002825
1.04099 5.26715 0.47375 0.003973 0.010060 0.007777
5.22290 10.36669 2.42636 -0.006865 -0.002784 0.004381
5.39183 11.62007 4.56125 -0.003413 0.011085 0.007096
2.22029 9.20842 6.21261 0.001725 0.018803 0.005938
2.06791 7.94417 4.07938 -0.014343 -0.004693 0.005377
6.50317 11.57330 6.73246 -0.007484 0.007033 0.003251
7.52160 0.08655 7.75505 -0.005614 0.005140 0.003530
3.60914 1.72037 8.54451 0.001286 -0.002700 -0.000439
2.58410 13.15103 7.53051 -0.001058 -0.004342 -0.003136
5.37830 6.19779 9.73438 -0.001114 0.006655 -0.009566
8.93044 3.29564 11.91716 0.005517 0.000684 0.011390
10.28232 7.69382 0.77588 -0.005898 0.003054 -0.002577
12.02450 9.43358 0.85883 -0.022822 -0.004289 -0.005729
10.15874 11.48437 11.10289 0.009202 -0.015843 0.017964
8.42200 9.73652 10.98745 0.011559 0.002396 -0.002574
1.25099 11.85236 0.13479 -0.001669 -0.014898 -0.015991
1.80827 12.53667 2.45041 0.008080 0.001459 0.012943
11.07146 13.06610 3.27200 0.007538 0.003202 0.006240
10.51626 12.28352 1.00002 -0.002259 -0.007564 -0.001311
1.47826 1.83218 7.64368 -0.009615 -0.005515 0.007147
10.92189 12.22452 7.74669 0.003030 0.010490 0.003447
9.80538 1.11005 11.99460 0.002791 -0.001229 -0.018253
9.16141 1.88573 0.69496 -0.014410 0.004266 0.002452
13.28732 2.67154 1.62926 -0.010596 0.007018 0.015034
0.48412 1.85605 12.94111 0.012051 -0.001787 -0.007005
8.95661 4.07353 1.19102 -0.012804 0.001609 0.026725
7.04988 5.25307 2.25015 -0.003630 0.002976 0.006702
8.50818 4.13562 6.13887 0.009786 -0.002858 -0.011189
10.40143 2.90207 5.07333 -0.002779 0.004161 -0.024188
7.26412 9.10214 7.25373 0.005882 0.006069 -0.002809
3.14537 6.15321 7.20160 0.001234 -0.000197 -0.003845
1.12172 10.13879 9.33356 0.003682 0.006916 -0.000453
13.42997 12.13355 9.98097 -0.000925 0.003141 -0.002617
3.59143 0.32035 11.59038 -0.004179 0.003442 -0.005662
4.75846 11.67316 11.08072 0.000442 0.001045 -0.004757
13.23191 3.36957 11.25834 0.025770 -0.015551 -0.041878
11.51297 3.43153 9.46549 -0.012027 -0.005242 0.009053
1.17925 5.00493 6.95940 -0.001331 -0.001950 -0.000074
2.91581 4.40229 8.61592 -0.037340 -0.013842 0.003407
11.82336 7.27870 3.75056 -0.005049 0.003262 0.003001
9.73553 8.43017 8.24710 0.002742 -0.002466 0.004225
7.80162 10.64173 2.47073 0.002563 0.016619 0.011898
6.38014 12.53670 1.73856 0.019214 0.002967 0.029808
7.85005 1.43414 5.01824 0.001874 -0.003668 0.003243
9.28326 13.00244 5.75864 0.000302 -0.002222 -0.002194
4.01166 2.70664 3.04739 0.002570 0.006338 0.020843
2.83884 3.45294 0.97239 -0.019294 0.009087 0.007210
5.88205 1.53943 12.12380 -0.017648 0.000066 0.011891
7.07007 0.86160 0.62883 0.016431 -0.007497 -0.001635
11.29255 6.62629 10.39737 -0.007903 -0.000281 -0.007387
3.75675 2.87198 12.27558 -0.002679 -0.003074 0.016626
-----------------------------------------------------------------------------------
total drift: -0.026103 -0.046852 0.050765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6173870720 eV
energy without entropy= -1428.6681311606 energy(sigma->0) = -1428.63430177
d Force = 0.3908179E-03[-0.106E-03, 0.888E-03] d Energy = 0.4343478E-03-0.435E-04
d Force =-0.3819869E+01[-0.382E+01,-0.382E+01] d Ewald =-0.3819869E+01 0.305E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3851823E-03 (-0.1587400E-01)
number of electron 692.0000050 magnetization
augmentation part 29.5035660 magnetization
free energy = -0.142861777322E+04 energy without entropy= -0.142866850234E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2678619E-03 (-0.3321004E-03)
number of electron 692.0000050 magnetization
augmentation part 29.5034900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
0.9763
free energy = -0.142861804108E+04 energy without entropy= -0.142866877946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1553309E-04 (-0.8217632E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5034848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
0.9664 1.9755
free energy = -0.142861802555E+04 energy without entropy= -0.142866869329E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1465887E-06 (-0.3887437E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5034848 magnetization
free energy = -0.142861802570E+04 energy without entropy= -0.142866873198E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1538 2 -55.2389 3 -55.2568 4 -57.1728 5 -55.1032
6 -55.3052 7 -55.3208 8 -55.2071 9 -57.2426 10 -57.2632
11 -55.3515 12 -54.4363 13 -54.3182 14 -55.8692 15 -54.3713
16 -54.4845 17 -55.6859 18 -54.2629 19 -54.3654 20 -55.4099
21 -54.4171 22 -54.2539 23 -57.4308 24 -55.5432 25 -55.5405
26 -57.4764 27 -55.4431 28 -55.5489 29 -55.5152 30 -55.3629
31 -57.4119 32 -57.4577 33 -55.3392 34 -54.1402 35 -54.0921
36 -55.4555 37 -53.9060 38 -54.1652 39 -55.5962 40 -54.1609
41 -54.3277 42 -55.2804 43 -54.2842 44 -54.1458 45 -57.3213
46 -55.3469 47 -55.4277 48 -57.3149 49 -55.2953 50 -55.5005
51 -55.2708 52 -55.2155 53 -56.9578 54 -57.5101 55 -55.3920
56 -54.2223 57 -54.3101 58 -55.7201 59 -54.1966 60 -54.2898
61 -55.9994 62 -54.4015 63 -54.5765 64 -55.4244 65 -54.6828
66 -54.5274 67 -57.2350 68 -55.4035 69 -55.4011 70 -57.2928
71 -55.2417 72 -55.3459 73 -55.3922 74 -55.3247 75 -57.3305
76 -57.1804 77 -55.3143 78 -54.1761 79 -54.2320 80 -55.7586
81 -54.1464 82 -54.1976 83 -56.4571 84 -55.0426 85 -55.0382
86 -56.0521 87 -55.1927 88 -54.6323 89 -57.8792 90 -55.6131
91 -55.6201 92 -57.7272 93 -55.4287 94 -55.4567 95 -55.4365
96 -55.4147 97 -57.3600 98 -57.3113 99 -55.4712 100 -54.5627
101 -54.4547 102 -55.8867 103 -54.3336 104 -54.5412 105 -55.4894
106 -53.8163 107 -53.8754 108 -53.6843 109 -54.0063 110 -54.0714
111 -70.2781 112 -70.6221 113 -70.9137 114 -70.8783 115 -70.7013
116 -70.5713 117 -70.6047 118 -70.6990 119 -71.1971 120 -70.8116
121 -77.2558 122 -75.8464 123 -75.8175 124 -75.9438 125 -75.9988
126 -76.8808 127 -76.1021 128 -76.1964 129 -76.1521 130 -76.1600
131 -77.3007 132 -76.0992 133 -75.9493 134 -75.5382 135 -75.7569
136 -77.1952 137 -75.8656 138 -76.0286 139 -76.0154 140 -75.8872
141 -77.1629 142 -76.6982 143 -76.4494 144 -76.0747 145 -75.9996
146 -37.9579 147 -38.1147 148 -37.6202 149 -37.6301 150 -37.7516
151 -37.7629 152 -37.4805 153 -37.5109 154 -37.7530 155 -37.6532
156 -38.4174 157 -38.2240 158 -37.2955 159 -37.4214 160 -36.9700
161 -37.2966 162 -37.3475 163 -37.4365 164 -37.5858 165 -37.4557
166 -38.2928 167 -38.1251 168 -37.2597 169 -37.7291 170 -37.4221
171 -37.4470 172 -37.6260 173 -37.7296 174 -38.0424 175 -37.8710
176 -38.1839 177 -38.2718 178 -37.2698 179 -37.6849 180 -37.3823
181 -37.2099 182 -37.8743 183 -38.1220 184 -38.1881 185 -37.7460
186 -38.3391 187 -38.3764 188 -37.7124 189 -37.7608 190 -37.6143
191 -37.8287 192 -36.9169 193 -37.0709 194 -37.3539 195 -37.6014
196 -39.8523 197 -36.8360
E-fermi : -0.4151 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9952 2.00000
2 -22.6665 2.00000
3 -22.6447 2.00000
4 -22.6260 2.00000
5 -22.5884 2.00000
6 -22.5848 2.00000
7 -22.5772 2.00000
8 -22.5412 2.00000
9 -22.4698 2.00000
10 -22.4458 2.00000
11 -22.4033 2.00000
12 -22.3960 2.00000
13 -22.3498 2.00000
14 -22.2876 2.00000
15 -22.2262 2.00000
16 -22.1045 2.00000
17 -22.0903 2.00000
18 -21.9865 2.00000
19 -21.9366 2.00000
20 -21.8924 2.00000
21 -21.8815 2.00000
22 -21.8717 2.00000
23 -21.7981 2.00000
24 -21.7419 2.00000
25 -21.4844 2.00000
26 -20.2795 2.00000
27 -19.9479 2.00000
28 -19.8864 2.00000
29 -19.8782 2.00000
30 -19.7648 2.00000
31 -19.7305 2.00000
32 -19.7234 2.00000
33 -19.6913 2.00000
34 -19.6477 2.00000
35 -19.3859 2.00000
36 -18.1708 2.00000
37 -18.1038 2.00000
38 -17.9691 2.00000
39 -17.9318 2.00000
40 -17.7516 2.00000
41 -17.2879 2.00000
42 -17.1291 2.00000
43 -17.1126 2.00000
44 -16.9825 2.00000
45 -16.9043 2.00000
46 -16.8429 2.00000
47 -16.7637 2.00000
48 -16.6885 2.00000
49 -16.5927 2.00000
50 -16.4229 2.00000
51 -16.0268 2.00000
52 -15.9543 2.00000
53 -15.8588 2.00000
54 -15.7527 2.00000
55 -15.6215 2.00000
56 -15.3607 2.00000
57 -15.2816 2.00000
58 -15.2547 2.00000
59 -15.0706 2.00000
60 -15.0077 2.00000
61 -14.9882 2.00000
62 -14.7847 2.00000
63 -14.7571 2.00000
64 -14.7215 2.00000
65 -14.4221 2.00000
66 -14.3442 2.00000
67 -14.2878 2.00000
68 -14.2126 2.00000
69 -14.1986 2.00000
70 -14.1768 2.00000
71 -14.0838 2.00000
72 -14.0274 2.00000
73 -13.9880 2.00000
74 -13.9706 2.00000
75 -13.9294 2.00000
76 -13.8719 2.00000
77 -13.7180 2.00000
78 -13.6646 2.00000
79 -13.4968 2.00000
80 -13.3937 2.00000
81 -13.0438 2.00000
82 -12.9215 2.00000
83 -12.8880 2.00000
84 -12.7832 2.00000
85 -12.6614 2.00000
86 -12.5646 2.00000
87 -12.5464 2.00000
88 -12.5113 2.00000
89 -12.4486 2.00000
90 -12.2888 2.00000
91 -12.1721 2.00000
92 -12.0015 2.00000
93 -11.9636 2.00000
94 -11.7418 2.00000
95 -11.6967 2.00000
96 -11.6194 2.00000
97 -11.4662 2.00000
98 -11.4505 2.00000
99 -11.3335 2.00000
100 -11.2047 2.00000
101 -11.1633 2.00000
102 -11.0731 2.00000
103 -11.0431 2.00000
104 -10.9916 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3805.38776 111.89903 -2913.86472 -181.84868 2267.20779 1137.27838
Hartree 6017.71555 9682.07458 6552.37318 -311.02376 1160.26848 219.62119
E(xc) -2772.40650 -2774.21553 -2771.79199 1.02500 5.79646 4.90818
Local -10844.88717-18516.46848-12324.79629 520.26958 -3356.46310 -1277.13884
n-local -1259.65615 -1258.44121 -1257.68276 -8.18882 0.14627 -5.22333
augment 137.10170 139.34289 140.87810 -0.37349 2.29238 0.25145
Kinetic 11611.02066 11702.79250 11658.60335 -17.83038 -81.51542 -75.12738
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6852831 -17.2018404 -20.4667586 2.0294424 -2.2671480 4.5696547
in kB -13.4906136 -11.2187675 -13.3480954 1.3235701 -1.4785980 2.9802563
external PRESSURE = -12.6858255 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.452E+02 -.286E+02 -.229E+02 -.495E+02 0.302E+02 0.265E+02 0.433E+01 -.155E+01 -.355E+01 0.183E-02 -.514E-03 -.996E-03
0.749E+02 -.220E+01 0.994E+01 -.805E+02 0.184E+01 -.116E+02 0.559E+01 0.351E+00 0.168E+01 0.221E-02 -.948E-03 -.136E-02
-.520E+02 -.365E+02 0.301E+02 0.567E+02 0.401E+02 -.304E+02 -.470E+01 -.360E+01 0.272E+00 -.470E-03 -.804E-04 0.323E-03
0.482E+02 0.329E+02 -.640E+01 -.529E+02 -.365E+02 0.663E+01 0.467E+01 0.362E+01 -.226E+00 0.437E-03 -.142E-03 0.429E-03
0.655E+02 0.181E+02 0.124E+02 -.696E+02 -.203E+02 -.162E+02 0.418E+01 0.218E+01 0.374E+01 0.147E-02 -.371E-04 0.246E-03
0.654E+02 0.123E+02 -.878E+01 -.709E+02 -.126E+02 0.103E+02 0.557E+01 0.252E+00 -.155E+01 0.199E-02 0.300E-03 -.693E-03
-.623E+02 -.318E+02 -.496E+02 0.664E+02 0.335E+02 0.534E+02 -.405E+01 -.164E+01 -.382E+01 -.460E-03 -.159E-03 -.193E-03
-.711E+02 -.815E+01 -.314E+02 0.768E+02 0.793E+01 0.301E+02 -.576E+01 0.227E+00 0.133E+01 -.123E-02 -.308E-03 -.637E-04
0.118E+02 -.730E+01 0.423E+02 -.110E+02 0.760E+01 -.481E+02 -.725E+00 -.306E+00 0.588E+01 0.128E-02 0.434E-03 0.135E-03
0.484E+02 -.341E+02 0.472E+02 -.522E+02 0.369E+02 -.505E+02 0.385E+01 -.283E+01 0.330E+01 0.867E-03 0.703E-03 -.894E-05
-.191E+01 0.149E+02 -.595E+02 0.147E+01 -.147E+02 0.652E+02 0.447E+00 -.208E+00 -.569E+01 0.236E-03 0.577E-03 0.570E-03
-.377E+02 0.286E+02 -.380E+02 0.417E+02 -.312E+02 0.412E+02 -.398E+01 0.267E+01 -.318E+01 0.571E-03 0.245E-03 0.525E-03
-.404E+02 -.252E+02 -.986E+01 0.451E+02 0.288E+02 0.994E+01 -.473E+01 -.360E+01 -.919E-01 0.225E-03 -.102E-03 0.427E-03
0.555E+02 0.319E+02 0.184E+02 -.603E+02 -.352E+02 -.185E+02 0.486E+01 0.338E+01 0.948E-01 -.201E-03 0.359E-03 0.181E-03
0.414E+02 0.310E+02 0.384E+02 -.447E+02 -.354E+02 -.408E+02 0.323E+01 0.445E+01 0.242E+01 -.218E-03 0.218E-03 0.302E-03
0.480E+02 0.297E+02 0.109E+02 -.539E+02 -.298E+02 -.117E+02 0.588E+01 0.335E-01 0.834E+00 -.158E-03 -.172E-03 0.571E-03
-.456E+02 -.330E+02 -.480E+02 0.484E+02 0.372E+02 0.508E+02 -.282E+01 -.425E+01 -.280E+01 -.513E-03 -.529E-03 -.687E-03
-.678E+02 -.657E+01 -.526E+02 0.736E+02 0.589E+01 0.541E+02 -.575E+01 0.679E+00 -.156E+01 -.136E-03 -.116E-03 -.144E-03
0.655E+01 -.259E+02 -.575E+02 -.824E+01 0.275E+02 0.626E+02 0.171E+01 -.165E+01 -.516E+01 -.737E-03 -.262E-03 0.672E-04
0.735E+02 0.114E+02 -.233E+00 -.792E+02 -.122E+02 0.138E+01 0.573E+01 0.788E+00 -.113E+01 0.365E-04 0.248E-04 0.392E-03
-.338E+02 -.269E+02 0.654E+02 0.353E+02 0.294E+02 -.706E+02 -.152E+01 -.247E+01 0.515E+01 -.147E-03 0.101E-03 0.424E-03
-.412E+02 -.185E+02 0.139E+02 0.470E+02 0.196E+02 -.149E+02 -.575E+01 -.110E+01 0.986E+00 -.397E-03 0.946E-04 0.133E-03
-.407E+02 0.219E+02 0.638E+02 0.430E+02 -.233E+02 -.690E+02 -.232E+01 0.137E+01 0.524E+01 0.139E-03 0.419E-03 -.250E-03
0.240E+02 -.181E+02 -.574E+02 -.264E+02 0.195E+02 0.626E+02 0.241E+01 -.139E+01 -.521E+01 0.417E-03 -.108E-03 0.344E-03
0.228E+02 0.500E+02 0.551E+02 -.229E+02 -.550E+02 -.580E+02 0.555E-01 0.504E+01 0.299E+01 0.458E-03 -.112E-02 -.107E-02
0.378E+02 0.216E+02 0.617E+02 -.413E+02 -.222E+02 -.663E+02 0.349E+01 0.632E+00 0.464E+01 -.170E-03 -.195E-02 -.139E-02
0.146E+00 -.464E+02 -.372E+02 -.266E+00 0.515E+02 0.401E+02 0.121E+00 -.508E+01 -.293E+01 0.122E-02 0.799E-03 0.192E-02
-.274E+02 -.342E+02 -.470E+02 0.307E+02 0.347E+02 0.518E+02 -.331E+01 -.500E+00 -.480E+01 0.991E-03 0.353E-04 0.887E-03
0.381E+02 -.162E+02 -.447E+02 -.401E+02 0.176E+02 0.501E+02 0.209E+01 -.137E+01 -.535E+01 -.217E-02 0.134E-02 0.950E-03
0.441E+02 -.295E+02 -.177E+02 -.490E+02 0.327E+02 0.182E+02 0.483E+01 -.312E+01 -.436E+00 -.149E-02 0.804E-03 0.778E-05
-.145E+02 0.258E+02 0.250E+02 0.167E+02 -.273E+02 -.301E+02 -.222E+01 0.149E+01 0.507E+01 0.791E-03 -.437E-03 -.148E-02
-.398E+02 0.359E+02 0.209E+02 0.448E+02 -.388E+02 -.214E+02 -.495E+01 0.293E+01 0.475E+00 0.178E-02 -.821E-03 -.201E-02
0.558E+02 0.268E+01 0.319E+02 -.613E+02 -.454E+01 -.363E+02 0.554E+01 0.186E+01 0.436E+01 -.465E-03 0.390E-04 -.270E-03
0.988E+01 -.183E+02 0.176E+02 -.128E+02 0.201E+02 -.224E+02 0.290E+01 -.182E+01 0.485E+01 -.121E-02 0.609E-03 -.192E-02
-----------------------------------------------------------------------------------------------
0.933E+01 0.450E+01 0.607E+02 -.814E-12 -.118E-11 0.519E-12 -.935E+01 -.454E+01 -.606E+02 -.670E-02 -.161E-01 -.484E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60814 5.98862 11.93229 0.009164 -0.010620 0.013451
0.30079 6.68750 12.53592 -0.001060 0.002050 -0.000381
0.39086 7.96154 11.95687 -0.007566 0.002482 -0.004948
12.78499 8.07622 10.92201 0.015703 0.006279 0.007627
1.31295 8.90602 12.39434 -0.006889 -0.008631 -0.006731
2.11885 8.49158 13.44808 -0.005840 -0.008909 -0.009958
2.04128 7.20900 0.47173 -0.000716 -0.003038 -0.002553
1.13757 6.25450 0.02136 -0.014375 -0.000431 -0.013003
2.88600 7.17929 1.69216 0.017482 0.002069 0.006912
3.00943 9.32174 0.75479 0.016924 0.015240 0.007410
3.64899 9.07470 3.12529 0.016359 0.014308 0.000612
4.58621 10.09637 3.26641 0.000955 0.000261 0.011159
4.67669 10.80517 4.46634 0.003355 0.005240 0.001476
3.82358 10.47378 5.51762 0.007056 -0.004824 -0.003804
2.89456 9.43318 5.38551 0.002537 0.008284 -0.002722
2.80765 8.73606 4.19412 -0.002480 -0.006491 -0.007845
4.46928 12.27365 7.04452 0.006584 0.005555 0.013305
5.85766 12.37637 7.08179 0.001632 0.009303 -0.002701
6.43784 0.03223 7.66429 0.005439 -0.002876 -0.001489
5.62705 1.03824 8.19324 0.009534 -0.001502 -0.000002
4.23469 0.94134 8.11462 0.004096 0.007548 0.007623
3.66190 13.29269 7.53805 -0.005250 0.009620 -0.003936
7.17738 2.06069 9.89652 0.004794 -0.003138 0.011741
7.29781 3.43108 10.46783 -0.006359 -0.008538 -0.001152
6.34148 4.24670 9.85495 -0.005420 -0.012704 -0.013124
5.65700 3.45048 8.81279 0.009224 -0.005914 0.006251
6.13829 5.57781 10.20682 0.008101 -0.006451 0.000472
7.01059 6.05904 11.17510 0.006943 0.002998 0.001478
7.98681 5.25117 11.76370 0.009931 0.012022 0.009091
8.15519 3.90626 11.45457 -0.012132 -0.007044 -0.009499
8.83880 6.10381 12.62089 0.001124 0.005696 -0.000238
7.20452 7.45181 11.66029 -0.002383 0.012114 -0.006543
9.26427 8.56356 12.61421 0.001215 -0.012514 -0.000652
10.26198 8.50483 0.05582 0.010996 0.003871 0.009170
11.25114 9.47863 0.09325 0.004921 0.012224 0.007226
11.22629 10.53586 12.72493 0.010755 -0.003314 -0.006303
10.19885 10.63693 11.78596 0.006974 0.008171 0.003319
9.21950 9.65021 11.72546 0.007815 -0.001971 -0.003896
12.58091 11.97179 0.45074 0.004681 0.014333 -0.014535
0.44929 12.10512 0.82931 -0.008053 0.003920 0.022281
0.76537 12.50164 2.13524 -0.014908 0.006419 0.015200
13.20494 12.80047 3.02834 -0.006558 0.003587 0.005828
11.87200 12.77402 2.59407 -0.002198 0.008203 0.010071
11.55532 12.34785 1.32034 -0.001777 -0.001196 0.003646
12.54776 12.32558 5.32511 0.001675 -0.004425 -0.005353
12.60355 13.03853 6.60735 0.004398 -0.005485 -0.015336
0.18834 0.48592 6.54141 -0.002279 0.000054 0.010983
0.67116 0.53786 5.11649 0.001369 -0.015377 -0.015434
0.61195 1.17269 7.67676 -0.005501 -0.003404 0.013291
13.31627 0.96702 8.82879 0.006151 0.000086 0.008521
12.15234 0.20297 8.80592 0.000601 0.009518 0.011617
11.78369 12.89395 7.71548 0.005832 0.002211 -0.010973
11.45931 0.30769 10.10300 -0.001548 0.010611 0.025802
0.04842 1.49296 10.24525 0.000234 0.003855 -0.011662
11.92372 1.47432 12.26531 -0.012632 -0.014474 -0.011392
10.57426 1.48446 12.66652 0.000681 0.003958 0.018157
10.20920 1.92776 0.39959 0.001402 0.009014 0.002768
11.17826 2.39346 1.29055 -0.007145 0.002898 0.008555
12.52387 2.35799 0.91455 -0.009334 0.003327 -0.014142
12.89614 1.89243 13.19341 -0.007275 -0.005920 -0.002222
9.78402 3.38605 3.06359 0.015493 -0.006397 -0.019433
8.83138 4.03521 2.27012 0.002703 -0.005937 -0.000318
7.76895 4.71746 2.87158 -0.006303 0.000446 -0.017440
7.64506 4.75671 4.25930 -0.009331 0.006821 -0.004887
8.59413 4.09221 5.04979 -0.008594 0.003895 -0.015899
9.65133 3.40779 4.46143 0.006896 -0.007985 -0.005262
5.40888 5.37757 5.43678 0.012228 0.000722 -0.006237
5.13389 6.51670 6.38751 0.008009 0.000954 -0.006520
6.24295 7.37080 6.37834 0.008693 -0.007203 -0.016840
7.18490 6.88511 5.34654 -0.016966 -0.006060 0.007462
6.39014 8.45127 7.24527 -0.006408 -0.008584 -0.007254
5.32114 8.65927 8.10473 -0.009877 -0.005585 0.004735
4.16716 7.87391 8.06540 -0.016365 0.001784 0.005420
4.04094 6.77023 7.21783 0.002535 0.004751 0.005750
3.16650 8.49674 8.98016 0.006706 -0.005677 -0.004339
5.12421 9.75775 9.08132 -0.009220 0.001805 0.001469
3.06173 10.78609 10.05823 -0.007993 -0.010844 -0.007513
1.69727 10.94011 9.78911 -0.001759 -0.001437 -0.000707
1.02859 12.10996 10.14124 0.000418 -0.007610 -0.006588
1.73304 13.18994 10.68072 -0.005857 -0.000263 0.003770
3.06197 12.99103 11.07105 0.000850 -0.006802 -0.006183
3.71935 11.79379 10.78564 -0.007103 -0.007874 -0.006338
1.49563 3.64364 10.09382 0.044814 0.008106 0.037475
0.09502 3.06881 10.24796 -0.008707 -0.013645 0.031812
12.57009 3.59539 9.26040 -0.015978 0.004181 -0.004070
12.96702 4.30758 8.18063 0.017094 0.019222 -0.008123
0.90620 4.52923 7.90153 -0.003935 0.013211 -0.009800
1.86238 4.18697 8.79501 0.015009 -0.003932 -0.014162
11.08362 5.88084 7.97086 -0.003289 -0.030826 0.008008
10.87284 7.00099 7.04904 0.005912 -0.010060 0.016757
11.51660 6.71029 5.83716 -0.009800 0.010226 0.002287
12.30258 5.46590 6.02976 0.011531 -0.017280 0.006550
11.39040 7.53184 4.71940 -0.004319 0.007161 -0.002636
10.63228 8.67964 4.93115 -0.008475 0.015362 -0.009624
10.10935 9.01566 6.18191 -0.006084 0.005425 -0.005290
10.18755 8.18285 7.28628 -0.006889 0.025568 -0.008130
9.33260 10.26382 6.05327 0.007248 -0.005797 0.009297
10.10025 9.66263 3.94921 0.000017 -0.000899 0.000264
8.61464 11.69490 4.17019 -0.009258 -0.007086 -0.009088
7.82308 11.58193 3.02275 -0.005264 -0.012274 -0.020900
7.03132 12.65252 2.60473 0.004538 -0.001855 -0.002270
7.03340 0.36993 3.34996 -0.002139 0.001471 0.000287
7.86663 0.49582 4.46711 0.006547 -0.004649 -0.000451
8.65777 12.90671 4.87340 -0.002019 -0.016256 -0.013830
5.58579 1.72783 1.95155 0.001623 0.005106 0.000278
4.39883 2.45713 2.05922 -0.004176 0.000586 -0.014642
3.75563 2.86736 0.89479 0.003472 0.002568 -0.027957
4.27667 2.54635 13.17546 0.012874 -0.003630 -0.011291
5.46141 1.81407 13.09211 -0.021879 0.012551 -0.000953
6.13373 1.41179 0.70687 0.017649 -0.017797 -0.006178
12.07146 6.88075 11.01377 0.005750 -0.013836 0.010122
3.38372 8.49815 1.85182 0.006867 0.011275 0.018348
6.18598 2.14859 8.88389 0.009889 -0.002034 0.009943
8.40511 7.44259 12.41606 0.004908 0.001349 -0.005215
13.38128 13.02037 4.42847 -0.003324 -0.010406 -0.009238
12.28299 1.05492 10.94712 -0.009915 -0.003696 0.001125
6.72079 5.63169 4.92549 -0.007434 -0.007065 0.000877
3.76710 9.66499 9.51686 -0.004683 -0.005359 0.004420
12.04756 5.04040 7.37792 0.018711 -0.002796 -0.005923
9.30812 10.57525 4.69025 0.005260 -0.003537 0.008857
3.78722 11.10127 6.73868 0.005742 -0.007699 -0.001510
12.18409 4.86592 12.17641 -0.004636 0.010336 -0.008092
12.54495 8.98302 10.13752 -0.012503 -0.001163 -0.010063
3.08597 6.24811 2.45680 -0.001542 -0.009279 0.019063
3.32056 10.49393 0.61305 -0.002987 -0.002534 0.001444
12.25561 11.48168 12.72978 -0.002920 -0.010739 0.006460
7.75629 1.04470 10.24082 -0.008261 0.007802 0.002548
4.80535 3.82848 8.01988 -0.003507 0.004244 -0.006832
9.75275 5.74063 13.34377 0.006500 0.004342 -0.004613
6.49264 8.42199 11.44812 0.007562 0.007471 -0.006476
10.92826 2.76707 2.60599 -0.010160 0.005951 -0.012887
11.93689 11.29292 5.08400 -0.000794 0.002963 0.001344
1.50483 1.26994 4.61580 0.002422 0.002173 -0.001617
10.35126 13.31292 10.35521 -0.000109 -0.001655 -0.003426
2.26132 3.71108 11.06283 -0.011629 -0.005052 -0.036503
1.23495 1.01038 10.88107 -0.009829 0.003361 0.006543
4.70713 4.43134 5.14696 0.004436 -0.012649 -0.010799
8.17580 7.44983 4.90488 0.021010 0.000874 -0.013231
2.03006 8.09293 9.19824 0.000134 0.002029 -0.000133
5.93767 10.59625 9.42267 -0.005032 0.006406 -0.001775
6.20957 1.44396 3.15273 0.008685 -0.006752 0.015552
10.53517 5.68003 9.05312 -0.009070 0.010027 0.016203
13.05264 4.89725 5.25622 -0.000066 0.002429 -0.027782
8.77749 10.88429 6.95675 -0.005144 -0.000252 0.010616
10.24549 9.67932 2.74173 -0.003392 0.000146 0.009841
1.35913 9.91254 11.98330 -0.004456 -0.009996 0.002892
1.04130 5.26737 0.47452 0.002500 0.008249 0.007588
5.22237 10.36668 2.42595 -0.007572 -0.003200 0.007646
5.39209 11.62010 4.56119 -0.007649 0.006936 0.005439
2.22040 9.20903 6.21294 0.005208 0.020273 -0.000138
2.06758 7.94481 4.07931 -0.013836 -0.003739 0.007156
6.50341 11.57364 6.73223 -0.005249 0.004363 0.002801
7.52164 0.08652 7.75574 -0.005476 0.005491 0.002997
3.60932 1.72019 8.54501 -0.000952 -0.001248 -0.000338
2.58432 13.15100 7.53022 -0.004742 -0.004751 -0.002621
5.37876 6.19781 9.73376 -0.001360 0.008258 -0.008972
8.93020 3.29564 11.91756 0.003310 0.001516 0.009811
10.28207 7.69382 0.77575 -0.005550 0.000565 0.000355
12.02385 9.43356 0.85969 -0.016207 -0.004416 -0.000166
10.15958 11.48428 11.10337 0.009287 -0.009597 0.012905
8.42322 9.73651 10.98678 0.010242 0.002827 -0.003317
1.25107 11.85216 0.13608 -0.003249 -0.014462 -0.015883
1.80773 12.53686 2.45229 0.012591 0.001016 0.010620
11.07154 13.06624 3.27323 0.005800 0.003307 0.003750
10.51618 12.28353 1.00092 0.000078 -0.007456 -0.001206
1.47825 1.83189 7.64368 -0.002599 0.000265 0.007238
10.92168 12.22482 7.74694 0.000065 0.008366 0.002803
9.80563 1.10968 11.99342 -0.000159 -0.001595 -0.017213
9.16107 1.88558 0.69402 -0.009488 0.005164 0.000931
13.28717 2.67123 1.62866 -0.014339 0.006472 0.012750
0.48357 1.85582 12.93994 0.015966 -0.001421 -0.004270
8.95555 4.07388 1.19053 -0.011915 0.002268 0.017374
7.04962 5.25349 2.25056 -0.004960 0.003711 0.004744
8.50898 4.13538 6.13815 0.009377 -0.002762 -0.004005
10.40151 2.90215 5.07161 0.005909 -0.001457 -0.015909
7.26388 9.10207 7.25352 0.006347 0.006643 -0.002926
3.14527 6.15320 7.20141 -0.000804 -0.002193 -0.004375
1.12146 10.13843 9.33334 0.003837 0.007826 -0.000304
13.42984 12.13341 9.98057 -0.000889 0.003219 -0.002666
3.59142 0.32001 11.58981 -0.003590 0.005198 -0.004746
4.75826 11.67268 11.08009 0.002389 0.002082 -0.003735
13.23239 3.36948 11.25795 0.020667 -0.010231 -0.024854
11.51325 3.43171 9.46538 -0.009535 -0.004777 0.008759
1.17923 5.00500 6.95881 -0.004833 -0.006790 0.009787
2.91579 4.40197 8.61524 -0.025420 -0.010790 -0.000051
11.82300 7.27850 3.75080 -0.004320 0.001981 0.003180
9.73535 8.43018 8.24724 0.005069 -0.002271 -0.001777
7.80145 10.64176 2.47124 0.003022 0.012641 0.009350
6.38041 12.53664 1.73842 0.015795 0.000408 0.024768
7.85007 1.43395 5.01778 0.002482 0.002775 0.008882
9.28276 13.00238 5.75881 0.003921 -0.001461 0.001665
4.01235 2.70678 3.04776 0.001700 0.007208 0.021924
2.83921 3.45303 0.97284 -0.024631 0.012500 0.008549
5.88166 1.53920 12.12395 -0.016406 -0.000781 0.008802
7.06990 0.86152 0.62898 0.016383 -0.007402 -0.002376
11.29311 6.62598 10.39731 -0.007252 -0.000570 -0.005418
3.75664 2.87163 12.27596 -0.007279 -0.000648 0.011624
-----------------------------------------------------------------------------------
total drift: -0.021449 -0.051943 0.059081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6180256968 eV
energy without entropy= -1428.6687319829 energy(sigma->0) = -1428.63492779
d Force = 0.6074760E-03[ 0.448E-03, 0.767E-03] d Energy = 0.6386249E-03-0.311E-04
d Force =-0.2365959E+01[-0.237E+01,-0.237E+01] d Ewald =-0.2365958E+01-0.566E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000639 1 .order -0.000607 -0.000767 -0.000448
(g-gl).g = 0.431E-02 g.g = 0.447E-02 gl.gl = 0.392E-02
g(Force) = 0.447E-02 g(Stress)= 0.000E+00 ortho =-0.298E-03
gamma = 1.09861
trial = 0.18515
opt step = 0.44489 (harmonic = 0.44489) maximal distance =0.00451482
next E = -1428.618309 (d E = -0.00092)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8031374E-04 (-0.3122187E-01)
number of electron 692.0000052 magnetization
augmentation part 29.5047327 magnetization
free energy = -0.142861794524E+04 energy without entropy= -0.142866854987E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.5105151E-03 (-0.6462691E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5046957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
0.9891
free energy = -0.142861845575E+04 energy without entropy= -0.142866908079E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.3085290E-04 (-0.1682100E-04)
number of electron 692.0000052 magnetization
augmentation part 29.5046179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
0.9699 1.9582
free energy = -0.142861842490E+04 energy without entropy= -0.142866893565E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.3797904E-06 (-0.7567752E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5046179 magnetization
free energy = -0.142861842452E+04 energy without entropy= -0.142866897642E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1535 2 -55.2391 3 -55.2572 4 -57.1727 5 -55.1034
6 -55.3053 7 -55.3212 8 -55.2073 9 -57.2435 10 -57.2641
11 -55.3518 12 -54.4366 13 -54.3191 14 -55.8699 15 -54.3725
16 -54.4852 17 -55.6862 18 -54.2629 19 -54.3653 20 -55.4097
21 -54.4170 22 -54.2539 23 -57.4314 24 -55.5431 25 -55.5407
26 -57.4763 27 -55.4434 28 -55.5490 29 -55.5154 30 -55.3630
31 -57.4122 32 -57.4581 33 -55.3378 34 -54.1388 35 -54.0904
36 -55.4544 37 -53.9047 38 -54.1645 39 -55.5953 40 -54.1597
41 -54.3258 42 -55.2773 43 -54.2826 44 -54.1446 45 -57.3203
46 -55.3464 47 -55.4271 48 -57.3138 49 -55.2946 50 -55.5001
51 -55.2701 52 -55.2148 53 -56.9570 54 -57.5096 55 -55.3894
56 -54.2205 57 -54.3095 58 -55.7200 59 -54.1961 60 -54.2880
61 -55.9988 62 -54.3998 63 -54.5747 64 -55.4227 65 -54.6811
66 -54.5247 67 -57.2357 68 -55.4054 69 -55.4027 70 -57.2934
71 -55.2431 72 -55.3471 73 -55.3937 74 -55.3259 75 -57.3305
76 -57.1809 77 -55.3142 78 -54.1761 79 -54.2321 80 -55.7590
81 -54.1464 82 -54.1974 83 -56.4581 84 -55.0417 85 -55.0384
86 -56.0523 87 -55.1925 88 -54.6319 89 -57.8812 90 -55.6130
91 -55.6198 92 -57.7271 93 -55.4280 94 -55.4569 95 -55.4364
96 -55.4142 97 -57.3604 98 -57.3123 99 -55.4694 100 -54.5608
101 -54.4535 102 -55.8864 103 -54.3316 104 -54.5394 105 -55.4892
106 -53.8162 107 -53.8753 108 -53.6844 109 -54.0060 110 -54.0711
111 -70.2774 112 -70.6227 113 -70.9139 114 -70.8789 115 -70.6978
116 -70.5700 117 -70.6063 118 -70.6989 119 -71.1996 120 -70.8106
121 -77.2576 122 -75.8460 123 -75.8171 124 -75.9437 125 -76.0007
126 -76.8814 127 -76.1039 128 -76.1954 129 -76.1524 130 -76.1612
131 -77.3033 132 -76.0997 133 -75.9494 134 -75.5381 135 -75.7604
136 -77.1965 137 -75.8652 138 -76.0270 139 -76.0144 140 -75.8882
141 -77.1646 142 -76.7008 143 -76.4478 144 -76.0758 145 -76.0019
146 -37.9592 147 -38.1157 148 -37.6197 149 -37.6280 150 -37.7494
151 -37.7631 152 -37.4823 153 -37.5105 154 -37.7537 155 -37.6550
156 -38.4182 157 -38.2227 158 -37.2954 159 -37.4241 160 -36.9726
161 -37.2964 162 -37.3454 163 -37.4379 164 -37.5860 165 -37.4533
166 -38.2973 167 -38.1272 168 -37.2598 169 -37.7263 170 -37.4201
171 -37.4479 172 -37.6288 173 -37.7283 174 -38.0432 175 -37.8735
176 -38.1850 177 -38.2742 178 -37.2696 179 -37.6847 180 -37.3829
181 -37.2108 182 -37.8814 183 -38.1204 184 -38.1826 185 -37.7512
186 -38.3388 187 -38.3742 188 -37.7114 189 -37.7630 190 -37.6159
191 -37.8285 192 -36.9176 193 -37.0733 194 -37.3553 195 -37.6012
196 -39.8508 197 -36.8391
E-fermi : -0.4141 XC(G=0): -7.3477 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9967 2.00000
2 -22.6679 2.00000
3 -22.6469 2.00000
4 -22.6264 2.00000
5 -22.5924 2.00000
6 -22.5892 2.00000
7 -22.5787 2.00000
8 -22.5415 2.00000
9 -22.4672 2.00000
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14 -22.2911 2.00000
15 -22.2250 2.00000
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18 -21.9889 2.00000
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24 -21.7401 2.00000
25 -21.4941 2.00000
26 -20.2820 2.00000
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29 -19.8777 2.00000
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93 -11.9649 2.00000
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99 -11.3337 2.00000
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117 -10.2666 2.00000
118 -10.2050 2.00000
119 -10.1884 2.00000
120 -10.1059 2.00000
121 -10.0639 2.00000
122 -10.0088 2.00000
123 -9.9253 2.00000
124 -9.8055 2.00000
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127 -9.4761 2.00000
128 -9.4180 2.00000
129 -9.3326 2.00000
130 -9.2219 2.00000
131 -9.1738 2.00000
132 -9.1183 2.00000
133 -9.0943 2.00000
134 -9.0451 2.00000
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138 -8.8029 2.00000
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163 -7.3000 2.00000
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190 -6.5737 2.00000
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211 -6.0047 2.00000
212 -5.9927 2.00000
213 -5.9506 2.00000
214 -5.9437 2.00000
215 -5.9154 2.00000
216 -5.9046 2.00000
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234 -5.4605 2.00000
235 -5.4489 2.00000
236 -5.4028 2.00000
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238 -5.3581 2.00000
239 -5.3302 2.00000
240 -5.3059 2.00000
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242 -5.2554 2.00000
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244 -5.2095 2.00000
245 -5.1993 2.00000
246 -5.1816 2.00000
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250 -5.0750 2.00000
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253 -4.9825 2.00000
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255 -4.9406 2.00000
256 -4.9200 2.00000
257 -4.8568 2.00000
258 -4.8443 2.00000
259 -4.8179 2.00000
260 -4.7823 2.00000
261 -4.7688 2.00000
262 -4.7404 2.00000
263 -4.6950 2.00000
264 -4.6409 2.00000
265 -4.6325 2.00000
266 -4.5634 2.00000
267 -4.4901 2.00000
268 -4.3959 2.00000
269 -4.3511 2.00000
270 -4.3187 2.00000
271 -4.2938 2.00000
272 -4.1477 2.00000
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274 -4.1134 2.00000
275 -4.0820 2.00000
276 -3.9911 2.00000
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278 -3.8670 2.00000
279 -3.8107 2.00000
280 -3.7239 2.00000
281 -3.6076 2.00000
282 -3.5612 2.00000
283 -3.4552 2.00000
284 -3.4453 2.00000
285 -3.4327 2.00000
286 -3.4122 2.00000
287 -3.2839 2.00000
288 -3.1383 2.00000
289 -3.0598 2.00000
290 -2.9893 2.00000
291 -2.9382 2.00000
292 -2.9102 2.00000
293 -2.8733 2.00000
294 -2.8693 2.00000
295 -2.8506 2.00000
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300 -2.6840 2.00000
301 -2.6359 2.00000
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304 -2.5621 2.00000
305 -2.5165 2.00000
306 -2.4961 2.00000
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310 -2.3741 2.00000
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314 -2.2936 2.00000
315 -2.2348 2.00000
316 -2.2201 2.00000
317 -2.1886 2.00000
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327 -1.7758 2.00000
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329 -1.6918 2.00000
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332 -1.5656 2.00000
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335 -1.5078 2.00000
336 -1.4719 2.00000
337 -1.4605 2.00000
338 -1.4165 2.00000
339 -1.3945 2.00000
340 -1.3171 2.00000
341 -1.2156 2.00000
342 -0.8916 2.00377
343 -0.7232 2.05116
344 -0.6531 2.07063
345 -0.5702 1.96983
346 -0.5499 1.90461
347 0.4844 -0.00000
348 0.5891 -0.00000
349 0.7880 -0.00000
350 0.8458 -0.00000
351 1.0233 -0.00000
352 1.1496 -0.00000
353 1.6018 -0.00000
354 1.6196 -0.00000
355 1.7701 -0.00000
356 1.7928 -0.00000
357 1.8425 -0.00000
358 1.9119 -0.00000
359 1.9261 -0.00000
360 2.1151 -0.00000
361 2.1763 -0.00000
362 2.6817 -0.00000
363 2.9179 -0.00000
364 3.0145 -0.00000
365 3.0267 -0.00000
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369 3.2242 -0.00000
370 3.3032 -0.00000
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372 3.3545 -0.00000
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376 3.5479 -0.00000
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379 3.6865 -0.00000
380 3.7694 -0.00000
381 3.8082 -0.00000
382 3.9790 -0.00000
383 4.0734 -0.00000
384 4.1706 -0.00000
385 4.3979 -0.00000
386 4.5638 -0.00000
387 4.5962 -0.00000
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391 4.7196 -0.00000
392 4.7553 -0.00000
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395 4.8645 -0.00000
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397 4.9533 0.00000
398 4.9860 0.00000
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400 5.0265 0.00000
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402 5.0907 0.00000
403 5.0994 0.00000
404 5.1321 0.00000
405 5.2170 0.00000
406 5.2453 0.00000
407 5.3700 0.00000
408 5.4123 0.00000
409 5.4629 0.00000
410 5.5286 0.00000
411 5.6005 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.450 -0.030 -0.313 -0.105 -0.003 -0.070
-4.355 2.231 0.284 0.052 0.240 0.067 0.003 0.045
-0.450 0.284 1.885 -0.199 0.248 0.204 -0.039 0.035
-0.030 0.052 -0.199 1.400 0.209 -0.039 0.119 0.027
-0.313 0.240 0.248 0.209 1.525 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3806.02057 112.51793 -2910.53136 -180.83116 2268.58129 1137.62077
Hartree 6017.94500 9682.69509 6554.60086 -310.04500 1161.11647 219.47481
E(xc) -2772.45414 -2774.25807 -2771.82934 1.02511 5.79753 4.91028
Local -10844.60091-18517.68665-12330.14203 518.20930 -3358.62540 -1277.23822
n-local -1259.72109 -1258.51726 -1257.76882 -8.19399 0.13810 -5.23556
augment 137.10269 139.34093 140.86955 -0.37013 2.29125 0.25079
Kinetic 11611.41149 11703.06622 11658.75264 -17.78237 -81.47465 -75.14749
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5231406 -17.0274313 -20.2341266 2.0117630 -2.1754117 4.6353760
in kB -13.3848669 -11.1050207 -13.1963765 1.3120400 -1.4187690 3.0231187
external PRESSURE = -12.5620880 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.935E+01 0.450E+01 0.608E+02 -.213E-12 -.512E-12 -.217E-12 -.936E+01 -.453E+01 -.607E+02 -.633E-02 -.251E-01 0.327E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60882 5.98849 11.93274 0.003552 -0.013827 0.010747
0.30108 6.68749 12.53652 -0.000851 -0.003138 0.001800
0.39101 7.96123 11.95732 -0.000617 0.017778 -0.005745
12.78537 8.07609 10.92231 0.010468 0.011184 -0.000935
1.31310 8.90596 12.39480 -0.013772 -0.016934 -0.012685
2.11874 8.49150 13.44848 0.003838 -0.002272 -0.001173
2.04123 7.20913 0.47258 -0.000867 -0.005394 -0.005227
1.13771 6.25464 0.02220 -0.015032 -0.001398 -0.012284
2.88579 7.17946 1.69304 0.021164 -0.003024 0.014868
3.00939 9.32197 0.75509 0.009577 0.002269 0.004194
3.64888 9.07506 3.12557 0.006066 0.003841 -0.006853
4.58577 10.09643 3.26627 0.017147 0.015755 0.011885
4.67654 10.80534 4.46615 0.012616 0.015493 0.002101
3.82359 10.47432 5.51762 0.014617 0.000603 -0.004512
2.89459 9.43408 5.38547 -0.013760 -0.002262 0.012630
2.80732 8.73687 4.19428 -0.004335 -0.012024 -0.008847
4.46972 12.27409 7.04420 0.003924 0.008944 0.017163
5.85809 12.37663 7.08166 -0.005168 0.013652 -0.001060
6.43791 0.03230 7.66468 0.009140 0.003251 -0.000966
5.62708 1.03848 8.19345 0.009176 -0.008924 0.000023
4.23471 0.94130 8.11483 0.007436 0.011317 0.007813
3.66202 13.29288 7.53792 0.003461 0.007789 -0.005662
7.17716 2.06055 9.89718 -0.004599 0.011775 0.008034
7.29755 3.43112 10.46805 -0.002328 -0.008577 0.002488
6.34148 4.24675 9.85481 -0.003788 -0.010119 -0.010491
5.65709 3.45048 8.81281 0.001468 -0.004753 -0.002343
6.13871 5.57799 10.20642 0.007858 -0.008981 -0.000433
7.01104 6.05917 11.17469 0.004932 0.007144 0.001451
7.98704 5.25147 11.76376 0.009731 0.000119 0.005100
8.15490 3.90631 11.45483 -0.008622 -0.003726 -0.006629
8.83930 6.10406 12.62077 -0.006728 0.004002 -0.003530
7.20509 7.45199 11.65947 0.002989 0.007104 -0.004319
9.26430 8.56339 12.61395 0.018436 0.001833 0.000712
10.26185 8.50485 0.05588 0.013590 0.010371 0.007956
11.25109 9.47880 0.09414 -0.012257 -0.000006 -0.000379
11.22663 10.53595 12.72592 0.009789 -0.003630 -0.005202
10.19986 10.63711 11.78648 -0.005190 -0.010406 0.006626
9.22045 9.65009 11.72524 0.013153 0.006486 -0.004114
12.58082 11.97169 0.45205 0.010699 0.018675 -0.004769
0.44919 12.10515 0.83085 -0.002481 0.001062 0.016906
0.76516 12.50186 2.13666 -0.021372 0.004632 0.011147
13.20441 12.80064 3.02911 0.004647 0.007744 0.026289
11.87168 12.77433 2.59527 -0.005428 0.007350 0.010067
11.55532 12.34794 1.32164 -0.014546 -0.002009 -0.002965
12.54701 12.32581 5.32589 0.015237 0.002878 -0.018775
12.60324 13.03895 6.60756 -0.007048 -0.013087 -0.003986
0.18808 0.48597 6.54196 0.007552 0.006219 -0.000343
0.67124 0.53792 5.11721 -0.005420 -0.024834 -0.018501
0.61203 1.17283 7.67688 -0.016194 -0.012648 0.013264
13.31608 0.96714 8.82852 0.013233 0.006361 0.017025
12.15229 0.20333 8.80576 -0.013487 0.000111 0.010716
11.78323 12.89426 7.71554 0.013998 0.008657 -0.010239
11.45909 0.30756 10.10276 0.004999 0.015168 0.024602
0.04851 1.49279 10.24479 -0.005388 0.008555 -0.001348
11.92349 1.47415 12.26477 -0.017034 -0.019024 -0.020517
10.57395 1.48406 12.66539 0.006455 0.005870 0.016969
10.20892 1.92771 0.39812 -0.015330 0.009907 0.012430
11.17769 2.39358 1.28921 0.001518 0.001294 0.005800
12.52347 2.35778 0.91352 -0.006995 0.008603 -0.002433
12.89570 1.89222 13.19263 -0.003948 -0.006481 -0.004299
9.78379 3.38613 3.06197 -0.000678 0.004466 -0.014347
8.83067 4.03560 2.26910 0.003304 -0.008537 0.019377
7.76874 4.71777 2.87161 -0.009830 0.001161 -0.019611
7.64481 4.75691 4.25942 0.011009 -0.008125 -0.018547
8.59453 4.09220 5.04900 -0.005535 0.000907 -0.024973
9.65151 3.40784 4.45988 -0.009427 0.002868 -0.012974
5.40900 5.37731 5.43668 0.005699 -0.012465 -0.010601
5.13399 6.51651 6.38737 -0.002400 -0.006765 -0.007382
6.24297 7.37046 6.37814 0.005799 0.004225 -0.008006
7.18468 6.88507 5.34676 0.022647 -0.001324 -0.017676
6.38986 8.45117 7.24491 -0.007417 -0.009242 -0.006075
5.32074 8.65927 8.10429 0.002502 -0.007892 -0.002335
4.16701 7.87382 8.06493 -0.024757 -0.002850 0.005718
4.04077 6.77004 7.21749 0.011274 0.008730 0.004971
3.16639 8.49642 8.97980 -0.005147 -0.003908 0.001369
5.12397 9.75767 9.08055 -0.014781 0.008378 0.008951
3.06146 10.78588 10.05766 -0.011165 -0.015758 -0.010002
1.69688 10.93981 9.78853 0.004654 -0.004961 -0.000429
1.02844 12.10965 10.14053 -0.002616 -0.000308 -0.004399
1.73298 13.18974 10.68006 -0.007653 -0.007081 0.001413
3.06183 12.99070 11.07029 0.002784 -0.006291 -0.004558
3.71916 11.79347 10.78492 -0.010190 -0.010014 -0.008111
1.49647 3.64297 10.09324 0.014532 0.013459 0.007556
0.09539 3.06888 10.24830 -0.002614 -0.025546 -0.013595
12.57062 3.59550 9.26007 -0.024416 -0.000228 0.009715
12.96711 4.30788 8.18042 0.019736 0.014523 -0.004950
0.90611 4.52906 7.90115 0.011167 0.027254 -0.028586
1.86285 4.18692 8.79406 -0.009789 -0.017095 -0.000584
11.08402 5.88130 7.97193 -0.005489 -0.020837 -0.010409
10.87319 7.00128 7.04956 -0.001409 -0.007173 0.021339
11.51641 6.71055 5.83754 -0.004501 -0.001989 0.012308
12.30209 5.46613 6.03022 0.029442 -0.028570 -0.014086
11.39021 7.53169 4.71985 -0.001981 0.010328 -0.017337
10.63239 8.67950 4.93111 -0.014813 0.021875 -0.009028
10.10944 9.01546 6.18200 -0.011739 0.018284 -0.016695
10.18751 8.18305 7.28623 -0.006798 0.016802 0.012574
9.33245 10.26354 6.05362 0.011380 -0.004764 -0.005114
10.10030 9.66236 3.94867 -0.003095 0.000580 0.030714
8.61519 11.69451 4.17047 -0.027546 0.010333 -0.019352
7.82316 11.58197 3.02311 -0.001812 -0.017231 -0.020935
7.03139 12.65215 2.60441 0.013279 0.016843 0.018403
7.03359 0.37002 3.34969 0.005312 -0.018159 -0.001789
7.86677 0.49566 4.46699 0.002617 -0.015263 -0.013343
8.65775 12.90654 4.87342 -0.000782 -0.019849 -0.014436
5.58595 1.72780 1.95164 0.004707 0.005418 0.002461
4.39934 2.45731 2.05964 -0.007707 0.001773 -0.014245
3.75583 2.86749 0.89547 0.010857 -0.002854 -0.041139
4.27634 2.54609 13.17578 0.019087 -0.005253 0.004341
5.46111 1.81390 13.09220 -0.025769 0.013567 0.006838
6.13357 1.41177 0.70702 0.020213 -0.019948 -0.011756
12.07203 6.88040 11.01403 0.006200 -0.007189 0.007141
3.38391 8.49831 1.85207 0.006054 0.011353 0.022493
6.18584 2.14866 8.88438 0.011199 -0.007765 0.007971
8.40571 7.44268 12.41535 -0.001185 -0.002729 -0.004979
13.38124 13.02034 4.42938 -0.009488 -0.012501 -0.016026
12.28296 1.05453 10.94680 -0.008266 -0.000286 0.000897
6.72107 5.63122 4.92570 -0.018954 0.012623 0.012028
3.76685 9.66470 9.51640 -0.002381 -0.003536 0.003662
12.04747 5.04101 7.37834 0.024828 -0.013360 -0.002517
9.30819 10.57500 4.69021 0.009307 -0.012565 0.018484
3.78770 11.10183 6.73873 0.002517 -0.016086 -0.007744
12.18497 4.86570 12.17675 -0.005790 0.009585 -0.007684
12.54524 8.98311 10.13773 -0.009100 -0.015037 0.001631
3.08532 6.24861 2.45855 -0.004226 0.002237 0.005625
3.31988 10.49416 0.61306 0.002149 0.004928 0.003205
12.25575 11.48156 12.73142 0.002677 -0.006297 -0.004086
7.75562 1.04468 10.24185 -0.001454 -0.004525 0.004690
4.80556 3.82813 8.01937 0.003846 0.003786 0.001338
9.75296 5.74084 13.34393 0.008891 0.003875 -0.004534
6.49350 8.42223 11.44709 0.003284 0.012358 -0.006781
10.92752 2.76745 2.60437 0.001711 -0.000456 -0.013744
11.93591 11.29343 5.08446 -0.002446 0.000189 0.003703
1.50502 1.26962 4.61627 0.005027 0.005865 -0.000892
10.35098 13.31284 10.35486 0.000514 -0.002803 -0.005025
2.26173 3.71007 11.06177 0.018476 -0.001574 -0.005849
1.23493 1.01001 10.88066 -0.010380 0.005137 0.005525
4.70728 4.43090 5.14655 0.011858 0.000697 -0.005791
8.17597 7.44996 4.90468 -0.012328 -0.015738 0.002306
2.02983 8.09273 9.19837 0.010500 0.002125 -0.004549
5.93707 10.59659 9.42184 -0.003578 0.002768 -0.003806
6.21007 1.44390 3.15262 0.003817 0.000074 0.014376
10.53572 5.68069 9.05419 -0.010853 0.007472 0.019108
13.05217 4.89719 5.25630 -0.018184 0.014408 -0.008403
8.77729 10.88413 6.95699 -0.003375 -0.002857 0.007175
10.24547 9.67928 2.74142 -0.002097 -0.000460 -0.001107
1.35925 9.91217 11.98329 -0.003441 -0.006056 0.003074
1.04173 5.26767 0.47560 0.000433 0.005608 0.007418
5.22163 10.36668 2.42538 -0.008604 -0.003840 0.012401
5.39245 11.62016 4.56111 -0.013589 0.001077 0.003134
2.22056 9.20988 6.21341 0.010146 0.022349 -0.008648
2.06713 7.94571 4.07921 -0.013015 -0.002350 0.009754
6.50375 11.57412 6.73190 -0.002077 0.000628 0.002215
7.52168 0.08649 7.75671 -0.005259 0.006026 0.002236
3.60956 1.71993 8.54572 -0.004132 0.000809 -0.000167
2.58463 13.15096 7.52981 -0.009896 -0.005308 -0.001851
5.37941 6.19785 9.73288 -0.001772 0.010448 -0.008066
8.92986 3.29565 11.91813 0.000260 0.002652 0.007705
10.28170 7.69384 0.77557 -0.005117 -0.003160 0.004735
12.02293 9.43353 0.86091 -0.006854 -0.004625 0.007935
10.16077 11.48416 11.10403 0.009433 -0.000780 0.005997
8.42493 9.73648 10.98584 0.008301 0.003322 -0.004441
1.25120 11.85187 0.13787 -0.005627 -0.013771 -0.015550
1.80698 12.53712 2.45492 0.018997 0.000456 0.007581
11.07165 13.06643 3.27495 0.003158 0.003488 0.000604
10.51608 12.28354 1.00217 0.003372 -0.007444 -0.000850
1.47825 1.83148 7.64367 0.007333 0.008394 0.007408
10.92137 12.22524 7.74728 -0.004315 0.005241 0.001960
9.80598 1.10915 11.99175 -0.004421 -0.002169 -0.015848
9.16060 1.88537 0.69270 -0.002722 0.006406 -0.001173
13.28695 2.67081 1.62781 -0.019603 0.005701 0.009520
0.48279 1.85550 12.93830 0.021608 -0.000999 -0.000361
8.95405 4.07439 1.18984 -0.010790 0.003189 0.003986
7.04926 5.25408 2.25114 -0.007015 0.004842 0.001891
8.51011 4.13505 6.13715 0.008811 -0.002749 0.006189
10.40163 2.90225 5.06919 0.018049 -0.009371 -0.004294
7.26356 9.10197 7.25322 0.006976 0.007395 -0.003052
3.14513 6.15318 7.20115 -0.003748 -0.005075 -0.005073
1.12110 10.13792 9.33302 0.003991 0.009005 -0.000075
13.42966 12.13322 9.98001 -0.000904 0.003339 -0.002697
3.59140 0.31953 11.58902 -0.002796 0.007560 -0.003422
4.75798 11.67201 11.07920 0.004966 0.003517 -0.002331
13.23306 3.36934 11.25740 0.013523 -0.002780 -0.000776
11.51365 3.43196 9.46523 -0.005936 -0.004122 0.008424
1.17919 5.00510 6.95798 -0.009778 -0.013723 0.023900
2.91575 4.40153 8.61428 -0.008348 -0.006459 -0.004890
11.82249 7.27822 3.75115 -0.003332 0.000174 0.003546
9.73510 8.43019 8.24743 0.008269 -0.001979 -0.010086
7.80121 10.64180 2.47194 0.003586 0.006877 0.005794
6.38079 12.53655 1.73822 0.010510 -0.003270 0.017406
7.85009 1.43369 5.01713 0.003284 0.012054 0.016962
9.28207 13.00229 5.75905 0.008976 -0.000341 0.007159
4.01331 2.70698 3.04827 0.000358 0.008420 0.023865
2.83973 3.45316 0.97347 -0.032251 0.017270 0.010489
5.88111 1.53887 12.12416 -0.014469 -0.001977 0.004335
7.06967 0.86141 0.62919 0.016882 -0.007417 -0.003329
11.29390 6.62556 10.39723 -0.006273 -0.001044 -0.002543
3.75648 2.87115 12.27649 -0.013929 0.003028 0.004167
-----------------------------------------------------------------------------------
total drift: -0.014705 -0.055914 0.059521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6184245189 eV
energy without entropy= -1428.6689764221 energy(sigma->0) = -1428.63527515
d Force = 0.3275810E-03[ 0.269E-04, 0.628E-03] d Energy = 0.3988221E-03-0.712E-04
d Force =-0.3319436E+01[-0.332E+01,-0.332E+01] d Ewald =-0.3319437E+01 0.679E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4779528E-03 (-0.8415917E-02)
number of electron 692.0000054 magnetization
augmentation part 29.5052672 magnetization
free energy = -0.142861890285E+04 energy without entropy= -0.142866943159E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1415684E-03 (-0.1810883E-03)
number of electron 692.0000054 magnetization
augmentation part 29.5054179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
0.9947
free energy = -0.142861904442E+04 energy without entropy= -0.142866954732E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1020852E-04 (-0.5467178E-05)
number of electron 692.0000054 magnetization
augmentation part 29.5053265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
1.0229 1.9116
free energy = -0.142861903421E+04 energy without entropy= -0.142866952465E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.8637071E-06 (-0.2142764E-05)
number of electron 692.0000054 magnetization
augmentation part 29.5053265 magnetization
free energy = -0.142861903335E+04 energy without entropy= -0.142866949034E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1527 2 -55.2393 3 -55.2573 4 -57.1721 5 -55.1033
6 -55.3056 7 -55.3215 8 -55.2074 9 -57.2444 10 -57.2649
11 -55.3520 12 -54.4364 13 -54.3187 14 -55.8698 15 -54.3724
16 -54.4854 17 -55.6863 18 -54.2633 19 -54.3653 20 -55.4099
21 -54.4175 22 -54.2545 23 -57.4310 24 -55.5431 25 -55.5408
26 -57.4762 27 -55.4437 28 -55.5492 29 -55.5156 30 -55.3630
31 -57.4123 32 -57.4586 33 -55.3381 34 -54.1383 35 -54.0903
36 -55.4557 37 -53.9044 38 -54.1641 39 -55.5966 40 -54.1606
41 -54.3263 42 -55.2783 43 -54.2830 44 -54.1453 45 -57.3206
46 -55.3463 47 -55.4271 48 -57.3144 49 -55.2946 50 -55.5000
51 -55.2698 52 -55.2144 53 -56.9564 54 -57.5096 55 -55.3897
56 -54.2206 57 -54.3095 58 -55.7204 59 -54.1960 60 -54.2883
61 -55.9989 62 -54.3997 63 -54.5744 64 -55.4225 65 -54.6808
66 -54.5244 67 -57.2350 68 -55.4049 69 -55.4022 70 -57.2932
71 -55.2426 72 -55.3469 73 -55.3934 74 -55.3257 75 -57.3307
76 -57.1808 77 -55.3145 78 -54.1765 79 -54.2327 80 -55.7593
81 -54.1469 82 -54.1977 83 -56.4596 84 -55.0416 85 -55.0389
86 -56.0529 87 -55.1929 88 -54.6322 89 -57.8823 90 -55.6134
91 -55.6201 92 -57.7278 93 -55.4283 94 -55.4572 95 -55.4366
96 -55.4145 97 -57.3592 98 -57.3114 99 -55.4675 100 -54.5594
101 -54.4515 102 -55.8834 103 -54.3300 104 -54.5386 105 -55.4865
106 -53.8150 107 -53.8750 108 -53.6820 109 -54.0048 110 -54.0694
111 -70.2743 112 -70.6229 113 -70.9138 114 -70.8803 115 -70.6996
116 -70.5717 117 -70.6061 118 -70.6988 119 -71.2006 120 -70.8094
121 -77.2571 122 -75.8465 123 -75.8174 124 -75.9457 125 -76.0021
126 -76.8834 127 -76.1032 128 -76.1951 129 -76.1520 130 -76.1613
131 -77.3047 132 -76.0996 133 -75.9483 134 -75.5371 135 -75.7630
136 -77.1964 137 -75.8653 138 -76.0287 139 -76.0156 140 -75.8876
141 -77.1597 142 -76.7016 143 -76.4508 144 -76.0743 145 -76.0005
146 -37.9593 147 -38.1163 148 -37.6212 149 -37.6297 150 -37.7520
151 -37.7637 152 -37.4818 153 -37.5119 154 -37.7549 155 -37.6547
156 -38.4160 157 -38.2210 158 -37.2946 159 -37.4240 160 -36.9727
161 -37.2960 162 -37.3432 163 -37.4347 164 -37.5872 165 -37.4543
166 -38.2952 167 -38.1251 168 -37.2558 169 -37.7266 170 -37.4195
171 -37.4459 172 -37.6280 173 -37.7295 174 -38.0409 175 -37.8723
176 -38.1826 177 -38.2722 178 -37.2708 179 -37.6852 180 -37.3829
181 -37.2097 182 -37.8837 183 -38.1222 184 -38.1887 185 -37.7525
186 -38.3407 187 -38.3759 188 -37.7149 189 -37.7621 190 -37.6122
191 -37.8260 192 -36.9138 193 -37.0693 194 -37.3536 195 -37.6016
196 -39.8470 197 -36.8380
E-fermi : -0.4138 XC(G=0): -7.3477 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9969 2.00000
2 -22.6681 2.00000
3 -22.6462 2.00000
4 -22.6259 2.00000
5 -22.5953 2.00000
6 -22.5859 2.00000
7 -22.5786 2.00000
8 -22.5397 2.00000
9 -22.4714 2.00000
10 -22.4452 2.00000
11 -22.4017 2.00000
12 -22.3972 2.00000
13 -22.3505 2.00000
14 -22.2939 2.00000
15 -22.2261 2.00000
16 -22.1046 2.00000
17 -22.0911 2.00000
18 -21.9851 2.00000
19 -21.9353 2.00000
20 -21.8943 2.00000
21 -21.8817 2.00000
22 -21.8697 2.00000
23 -21.7979 2.00000
24 -21.7422 2.00000
25 -21.5004 2.00000
26 -20.2843 2.00000
27 -19.9489 2.00000
28 -19.8890 2.00000
29 -19.8768 2.00000
30 -19.7656 2.00000
31 -19.7319 2.00000
32 -19.7246 2.00000
33 -19.6926 2.00000
34 -19.6486 2.00000
35 -19.3835 2.00000
36 -18.1712 2.00000
37 -18.1039 2.00000
38 -17.9718 2.00000
39 -17.9334 2.00000
40 -17.7529 2.00000
41 -17.2868 2.00000
42 -17.1296 2.00000
43 -17.1135 2.00000
44 -16.9811 2.00000
45 -16.9051 2.00000
46 -16.8443 2.00000
47 -16.7648 2.00000
48 -16.6891 2.00000
49 -16.5931 2.00000
50 -16.4224 2.00000
51 -16.0267 2.00000
52 -15.9557 2.00000
53 -15.8605 2.00000
54 -15.7537 2.00000
55 -15.6220 2.00000
56 -15.3616 2.00000
57 -15.2822 2.00000
58 -15.2540 2.00000
59 -15.0716 2.00000
60 -15.0096 2.00000
61 -14.9906 2.00000
62 -14.7850 2.00000
63 -14.7573 2.00000
64 -14.7228 2.00000
65 -14.4233 2.00000
66 -14.3427 2.00000
67 -14.2866 2.00000
68 -14.2133 2.00000
69 -14.1985 2.00000
70 -14.1775 2.00000
71 -14.0844 2.00000
72 -14.0275 2.00000
73 -13.9884 2.00000
74 -13.9712 2.00000
75 -13.9295 2.00000
76 -13.8715 2.00000
77 -13.7184 2.00000
78 -13.6628 2.00000
79 -13.4969 2.00000
80 -13.3935 2.00000
81 -13.0452 2.00000
82 -12.9225 2.00000
83 -12.8906 2.00000
84 -12.7857 2.00000
85 -12.6628 2.00000
86 -12.5658 2.00000
87 -12.5490 2.00000
88 -12.5109 2.00000
89 -12.4493 2.00000
90 -12.2893 2.00000
91 -12.1742 2.00000
92 -12.0034 2.00000
93 -11.9660 2.00000
94 -11.7422 2.00000
95 -11.6985 2.00000
96 -11.6212 2.00000
97 -11.4665 2.00000
98 -11.4515 2.00000
99 -11.3330 2.00000
100 -11.2060 2.00000
101 -11.1642 2.00000
102 -11.0740 2.00000
103 -11.0436 2.00000
104 -10.9925 2.00000
105 -10.9718 2.00000
106 -10.8967 2.00000
107 -10.8326 2.00000
108 -10.6924 2.00000
109 -10.6514 2.00000
110 -10.5737 2.00000
111 -10.5511 2.00000
112 -10.5294 2.00000
113 -10.4228 2.00000
114 -10.3797 2.00000
115 -10.3348 2.00000
116 -10.2759 2.00000
117 -10.2669 2.00000
118 -10.2053 2.00000
119 -10.1884 2.00000
120 -10.1054 2.00000
121 -10.0630 2.00000
122 -10.0085 2.00000
123 -9.9247 2.00000
124 -9.8049 2.00000
125 -9.7141 2.00000
126 -9.5738 2.00000
127 -9.4758 2.00000
128 -9.4182 2.00000
129 -9.3333 2.00000
130 -9.2223 2.00000
131 -9.1740 2.00000
132 -9.1185 2.00000
133 -9.0945 2.00000
134 -9.0451 2.00000
135 -8.9521 2.00000
136 -8.8664 2.00000
137 -8.8190 2.00000
138 -8.8031 2.00000
139 -8.7936 2.00000
140 -8.7119 2.00000
141 -8.6972 2.00000
142 -8.4681 2.00000
143 -8.4033 2.00000
144 -8.3536 2.00000
145 -8.2865 2.00000
146 -8.1448 2.00000
147 -8.1072 2.00000
148 -8.0811 2.00000
149 -8.0159 2.00000
150 -7.9032 2.00000
151 -7.8649 2.00000
152 -7.8427 2.00000
153 -7.7979 2.00000
154 -7.7796 2.00000
155 -7.7074 2.00000
156 -7.6666 2.00000
157 -7.6235 2.00000
158 -7.5743 2.00000
159 -7.5274 2.00000
160 -7.4227 2.00000
161 -7.3935 2.00000
162 -7.3458 2.00000
163 -7.3004 2.00000
164 -7.2191 2.00000
165 -7.1955 2.00000
166 -7.1607 2.00000
167 -7.1410 2.00000
168 -7.1252 2.00000
169 -7.1187 2.00000
170 -7.1039 2.00000
171 -7.0567 2.00000
172 -7.0341 2.00000
173 -7.0204 2.00000
174 -7.0036 2.00000
175 -6.9630 2.00000
176 -6.9361 2.00000
177 -6.9108 2.00000
178 -6.8879 2.00000
179 -6.8545 2.00000
180 -6.8224 2.00000
181 -6.8142 2.00000
182 -6.7951 2.00000
183 -6.7490 2.00000
184 -6.7395 2.00000
185 -6.6922 2.00000
186 -6.6874 2.00000
187 -6.6600 2.00000
188 -6.6395 2.00000
189 -6.5911 2.00000
190 -6.5734 2.00000
191 -6.5244 2.00000
192 -6.4778 2.00000
193 -6.4609 2.00000
194 -6.4439 2.00000
195 -6.3976 2.00000
196 -6.3807 2.00000
197 -6.3773 2.00000
198 -6.3535 2.00000
199 -6.3355 2.00000
200 -6.2934 2.00000
201 -6.2677 2.00000
202 -6.2253 2.00000
203 -6.1974 2.00000
204 -6.1824 2.00000
205 -6.1454 2.00000
206 -6.1259 2.00000
207 -6.1036 2.00000
208 -6.0986 2.00000
209 -6.0486 2.00000
210 -6.0215 2.00000
211 -6.0048 2.00000
212 -5.9928 2.00000
213 -5.9505 2.00000
214 -5.9437 2.00000
215 -5.9154 2.00000
216 -5.9048 2.00000
217 -5.8907 2.00000
218 -5.8694 2.00000
219 -5.8480 2.00000
220 -5.8279 2.00000
221 -5.7975 2.00000
222 -5.7690 2.00000
223 -5.7540 2.00000
224 -5.7126 2.00000
225 -5.6902 2.00000
226 -5.6805 2.00000
227 -5.6373 2.00000
228 -5.6168 2.00000
229 -5.5769 2.00000
230 -5.5532 2.00000
231 -5.5301 2.00000
232 -5.5240 2.00000
233 -5.5166 2.00000
234 -5.4604 2.00000
235 -5.4489 2.00000
236 -5.4026 2.00000
237 -5.3807 2.00000
238 -5.3579 2.00000
239 -5.3305 2.00000
240 -5.3063 2.00000
241 -5.2848 2.00000
242 -5.2561 2.00000
243 -5.2449 2.00000
244 -5.2095 2.00000
245 -5.1979 2.00000
246 -5.1816 2.00000
247 -5.1160 2.00000
248 -5.1039 2.00000
249 -5.0918 2.00000
250 -5.0756 2.00000
251 -5.0574 2.00000
252 -5.0110 2.00000
253 -4.9831 2.00000
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255 -4.9412 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3806.00900 112.49876 -2908.80911 -180.02533 2269.56049 1137.21636
Hartree 6018.22087 9683.01366 6555.76762 -309.34804 1161.64626 219.03128
E(xc) -2772.47497 -2774.27750 -2771.84516 1.02556 5.79929 4.91094
Local -10844.91482-18518.01708-12332.93191 516.71478 -3360.04915 -1276.40590
n-local -1259.73777 -1258.54740 -1257.80071 -8.19494 0.13732 -5.24420
augment 137.10012 139.33999 140.86757 -0.37166 2.28936 0.25148
Kinetic 11611.55537 11703.21417 11658.80527 -17.79257 -81.49284 -75.13567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4458196 -16.9610158 -20.1320448 2.0077924 -2.1092733 4.6242903
in kB -13.3344393 -11.0617055 -13.1298004 1.3094503 -1.3756346 3.0158888
external PRESSURE = -12.5086484 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.378E+02 0.216E+02 0.617E+02 -.413E+02 -.223E+02 -.663E+02 0.349E+01 0.631E+00 0.465E+01 -.537E-04 0.309E-03 0.420E-03
0.135E+00 -.465E+02 -.372E+02 -.253E+00 0.516E+02 0.401E+02 0.123E+00 -.508E+01 -.293E+01 -.350E-03 -.197E-03 -.319E-03
-.273E+02 -.342E+02 -.470E+02 0.306E+02 0.347E+02 0.518E+02 -.330E+01 -.502E+00 -.480E+01 -.214E-03 -.531E-04 -.179E-03
0.380E+02 -.162E+02 -.447E+02 -.401E+02 0.176E+02 0.500E+02 0.208E+01 -.137E+01 -.535E+01 0.324E-03 -.112E-03 -.338E-03
0.441E+02 -.296E+02 -.177E+02 -.490E+02 0.327E+02 0.182E+02 0.483E+01 -.312E+01 -.439E+00 0.386E-03 0.464E-04 -.130E-03
-.144E+02 0.258E+02 0.250E+02 0.166E+02 -.273E+02 -.301E+02 -.222E+01 0.150E+01 0.507E+01 -.237E-03 0.130E-03 0.172E-03
-.398E+02 0.359E+02 0.209E+02 0.448E+02 -.389E+02 -.214E+02 -.495E+01 0.293E+01 0.473E+00 -.554E-03 0.235E-03 0.440E-03
0.557E+02 0.265E+01 0.319E+02 -.612E+02 -.450E+01 -.362E+02 0.554E+01 0.185E+01 0.436E+01 -.284E-03 -.308E-03 -.531E-03
0.992E+01 -.183E+02 0.176E+02 -.128E+02 0.201E+02 -.224E+02 0.290E+01 -.182E+01 0.485E+01 0.283E-03 -.103E-03 0.276E-03
-----------------------------------------------------------------------------------------------
0.932E+01 0.447E+01 0.607E+02 0.448E-12 0.639E-13 -.249E-13 -.932E+01 -.452E+01 -.606E+02 -.115E-01 -.106E-02 -.195E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60916 5.98827 11.93306 0.003515 0.004147 0.001044
0.30121 6.68746 12.53681 -0.003714 0.000835 -0.002483
0.39107 7.96130 11.95746 -0.003377 0.007206 -0.004109
12.78566 8.07616 10.92243 0.003424 -0.003081 0.002306
1.31301 8.90574 12.39486 -0.004700 -0.007673 -0.007588
2.11873 8.49144 13.44865 0.006355 -0.002919 0.002955
2.04120 7.20913 0.47290 0.004191 -0.002205 -0.000480
1.13761 6.25469 0.02244 -0.008344 -0.001232 -0.004757
2.88593 7.17951 1.69361 0.014080 0.003541 0.007576
3.00949 9.32210 0.75527 0.004125 -0.004213 0.002347
3.64890 9.07527 3.12561 0.003600 0.005367 0.003762
4.58577 10.09664 3.26634 0.013031 0.012310 0.011868
4.67662 10.80559 4.46609 0.009392 0.011651 0.002917
3.82375 10.47458 5.51757 0.009086 -0.003531 -0.004297
2.89445 9.43446 5.38559 -0.004790 -0.001814 -0.004031
2.80712 8.73709 4.19425 -0.001658 -0.004590 0.000122
4.46997 12.27439 7.04425 -0.002119 0.001857 0.012232
5.85822 12.37690 7.08159 -0.001087 0.009587 -0.001094
6.43805 0.03237 7.66485 0.005686 0.004254 -0.001729
5.62719 1.03849 8.19354 0.007500 -0.006394 0.003939
4.23480 0.94142 8.11501 0.007425 0.006033 0.003691
3.66212 13.29306 7.53780 0.002135 0.009873 -0.002660
7.17700 2.06062 9.89756 -0.002535 0.002101 0.007808
7.29740 3.43104 10.46818 -0.003984 -0.003903 0.002171
6.34144 4.24666 9.85463 0.000799 -0.005018 -0.003436
5.65715 3.45042 8.81280 -0.001656 -0.005489 -0.006597
6.13899 5.57796 10.20624 0.002515 -0.003792 -0.004251
7.01130 6.05931 11.17453 0.005393 0.002986 -0.000042
7.98725 5.25162 11.76384 0.002892 -0.004821 -0.001299
8.15468 3.90628 11.45488 -0.000520 -0.001140 0.001380
8.83945 6.10421 12.62068 -0.000507 0.000323 0.000658
7.20538 7.45216 11.65905 0.002876 0.007027 -0.004333
9.26452 8.56333 12.61384 0.021437 0.007545 -0.001020
10.26195 8.50497 0.05600 0.002076 0.002104 0.005109
11.25092 9.47888 0.09454 -0.005160 0.003860 -0.001225
11.22690 10.53595 12.72631 0.004721 -0.007568 -0.002225
10.20026 10.63708 11.78679 0.000264 -0.006437 0.006288
9.22103 9.65012 11.72509 0.008046 -0.001247 -0.001939
12.58090 11.97186 0.45259 0.001670 0.017586 0.003879
0.44912 12.10518 0.83174 0.001861 -0.003175 0.002663
0.76482 12.50201 2.13743 -0.004116 0.004316 0.016208
13.20423 12.80081 3.02976 -0.001883 0.006308 0.015533
11.87148 12.77456 2.59592 -0.000189 0.003008 0.000425
11.55516 12.34796 1.32219 -0.003185 0.000730 -0.000538
12.54685 12.32594 5.32603 0.010044 -0.003020 -0.015741
12.60303 13.03898 6.60761 0.003738 -0.004779 -0.006314
0.18805 0.48606 6.54220 0.001340 -0.003131 -0.009511
0.67122 0.53767 5.11732 0.003467 -0.012705 -0.016306
0.61188 1.17276 7.67708 -0.002398 -0.003976 0.008012
13.31615 0.96727 8.82859 -0.001698 -0.001845 0.018249
12.15212 0.20349 8.80581 -0.005661 0.003284 0.008582
11.78319 12.89449 7.71545 0.002897 0.005292 -0.000079
11.45905 0.30768 10.10293 0.000743 0.008459 0.010689
0.04849 1.49281 10.24457 -0.004505 0.007473 0.005587
11.92319 1.47386 12.26429 -0.007075 -0.011486 -0.005623
10.57388 1.48394 12.66508 -0.005358 0.000632 0.004035
10.20862 1.92781 0.39760 -0.010081 0.009533 0.013641
11.17745 2.39366 1.28867 -0.000267 -0.001033 -0.003018
12.52321 2.35779 0.91304 -0.003186 0.007044 -0.004179
12.89546 1.89205 13.19222 -0.000355 -0.007125 -0.009580
9.78368 3.38621 3.06108 -0.002958 0.004086 -0.001418
8.83039 4.03568 2.26886 -0.002896 -0.003329 0.007270
7.76853 4.71793 2.87140 -0.006875 -0.001079 -0.010743
7.64482 4.75691 4.25926 0.003606 -0.002529 -0.021927
8.59465 4.09221 5.04836 -0.001568 -0.002064 -0.011632
9.65148 3.40790 4.45904 -0.004019 -0.000019 -0.013012
5.40912 5.37704 5.43651 0.004696 -0.003581 -0.004326
5.13400 6.51635 6.38722 -0.001540 -0.004291 -0.006167
6.24304 7.37036 6.37796 -0.000226 0.001426 -0.006924
7.18485 6.88504 5.34666 0.006503 -0.007383 -0.009171
6.38965 8.45102 7.24469 0.000519 -0.001068 -0.003285
5.32059 8.65918 8.10407 -0.004185 -0.007227 0.000341
4.16665 7.87374 8.06479 -0.011150 0.001243 0.003997
4.04082 6.77005 7.21739 0.003147 -0.000570 0.000688
3.16628 8.49623 8.97965 -0.000755 -0.000358 0.001200
5.12370 9.75774 9.08031 -0.010725 0.005553 0.005877
3.06120 10.78560 10.05729 -0.006923 -0.012803 -0.006548
1.69676 10.93962 9.78826 0.001182 -0.002976 -0.000960
1.02834 12.10950 10.14016 -0.002291 0.001094 -0.002694
1.73286 13.18957 10.67978 -0.006426 -0.005796 0.001213
3.06180 12.99049 11.06989 0.000116 -0.003409 -0.003911
3.71896 11.79321 10.78450 -0.004802 -0.009479 -0.006145
1.49701 3.64283 10.09306 -0.009830 0.006871 -0.012286
0.09552 3.06862 10.24830 0.000708 -0.018584 -0.025555
12.57057 3.59555 9.26004 -0.007067 0.005642 0.002331
12.96737 4.30818 8.18027 0.012405 0.001749 0.010344
0.90620 4.52929 7.90065 0.012561 0.012787 -0.002547
1.86295 4.18670 8.79363 -0.017115 -0.014096 -0.003736
11.08413 5.88127 7.97229 -0.009117 -0.017388 -0.001188
10.87333 7.00132 7.05004 -0.006831 0.001987 0.014265
11.51627 6.71064 5.83785 -0.000141 -0.002561 0.005707
12.30220 5.46591 6.03027 0.003526 -0.002194 -0.000011
11.39010 7.53174 4.71986 -0.006610 0.009758 -0.002347
10.63227 8.67969 4.93099 -0.007307 0.008783 -0.005137
10.10935 9.01558 6.18185 -0.007950 0.008474 -0.002859
10.18741 8.18334 7.28634 0.002085 0.005993 0.002554
9.33252 10.26335 6.05372 0.001591 0.007309 0.002068
10.10028 9.66224 3.94878 -0.003320 0.005695 0.010159
8.61513 11.69445 4.17037 -0.020116 -0.005296 -0.015527
7.82318 11.58179 3.02303 -0.001737 -0.002901 -0.013060
7.03158 12.65217 2.60447 0.012627 0.004883 0.010389
7.03373 0.36986 3.34955 0.003720 -0.008429 0.002497
7.86686 0.49541 4.46678 0.006102 -0.007179 -0.002687
8.65773 12.90623 4.87326 0.002263 -0.008452 -0.003982
5.58607 1.72785 1.95170 0.012269 0.000131 0.001532
4.39948 2.45741 2.05967 -0.011927 0.005925 -0.006908
3.75604 2.86752 0.89530 -0.006957 0.007148 -0.016349
4.27641 2.54591 13.17597 0.002483 0.005531 -0.007182
5.46069 1.81398 13.09232 0.004526 -0.005702 0.007060
6.13372 1.41154 0.70695 0.007587 -0.011378 -0.010225
12.07236 6.88016 11.01423 0.005709 -0.001432 0.002603
3.38407 8.49851 1.85245 0.003513 0.005776 0.010393
6.18591 2.14860 8.88469 0.007040 -0.007376 0.003912
8.40596 7.44270 12.41497 0.001343 0.001133 -0.002956
13.38111 13.02018 4.42961 -0.004373 -0.006503 -0.007053
12.28286 1.05435 10.94666 -0.005492 0.002194 0.000845
6.72098 5.63116 4.92593 -0.004616 0.004747 0.001241
3.76671 9.66453 9.51623 -0.003189 -0.003748 0.002831
12.04771 5.04114 7.37849 0.018084 -0.012501 0.000897
9.30832 10.57474 4.69041 -0.000398 0.001125 0.008246
3.78795 11.10189 6.73867 0.006289 -0.007693 -0.003443
12.18530 4.86570 12.17682 -0.009360 -0.008411 -0.001736
12.54527 8.98297 10.13784 -0.008443 -0.008919 -0.001652
3.08498 6.24886 2.45939 -0.003282 0.001306 0.008755
3.31959 10.49432 0.61311 0.003253 0.006617 0.004178
12.25584 11.48144 12.73211 0.008689 -0.001219 -0.007282
7.75530 1.04462 10.24236 -0.003398 -0.000912 0.005429
4.80570 3.82802 8.01915 0.007001 0.001637 0.003367
9.75315 5.74098 13.34396 0.003963 0.006633 -0.008074
6.49393 8.42247 11.44655 0.005168 0.011784 -0.007480
10.92721 2.76762 2.60348 0.004206 0.000321 -0.008991
11.93544 11.29366 5.08470 -0.001525 0.002056 0.003521
1.50517 1.26955 4.61647 -0.004577 -0.004605 0.002947
10.35086 13.31278 10.35465 0.001132 -0.001618 -0.002165
2.26213 3.70960 11.06123 0.034076 0.000088 0.010416
1.23480 1.00990 10.88054 -0.008346 0.000916 0.004715
4.70748 4.43070 5.14630 0.008019 -0.005430 -0.007571
8.17591 7.44984 4.90462 0.001594 -0.009120 -0.004703
2.02985 8.09266 9.19838 0.000462 -0.001956 -0.002508
5.93676 10.59678 9.42142 -0.005346 0.002792 -0.005020
6.21034 1.44387 3.15274 -0.001050 0.001045 0.007788
10.53585 5.68108 9.05489 -0.001231 0.006350 0.003589
13.05176 4.89732 5.25624 0.001474 -0.002534 -0.025276
8.77715 10.88403 6.95717 0.002615 -0.009682 -0.001638
10.24544 9.67925 2.74126 -0.004463 -0.000920 0.017357
1.35927 9.91194 11.98332 -0.003379 -0.005861 0.003058
1.04193 5.26787 0.47618 -0.001525 0.004070 0.006335
5.22120 10.36664 2.42526 -0.003963 -0.001290 0.009177
5.39246 11.62019 4.56112 -0.009218 0.006179 0.003245
2.22075 9.21051 6.21352 0.004308 0.020169 -0.002915
2.06677 7.94609 4.07927 -0.012800 -0.002611 0.009046
6.50388 11.57435 6.73177 -0.003059 0.001788 0.002906
7.52164 0.08654 7.75718 -0.000001 0.005960 0.002028
3.60963 1.71983 8.54604 -0.005082 0.003198 0.000850
2.58466 13.15089 7.52961 -0.006495 -0.004033 -0.001506
5.37969 6.19798 9.73240 0.003518 0.006582 -0.004403
8.92971 3.29568 11.91847 -0.003700 0.004031 0.004899
10.28148 7.69381 0.77554 -0.003977 -0.002220 0.005532
12.02244 9.43347 0.86154 -0.005056 -0.003783 0.009063
10.16141 11.48409 11.10440 0.008941 0.001216 0.004344
8.42579 9.73651 10.98536 0.008325 0.003247 -0.004017
1.25119 11.85159 0.13851 -0.011392 -0.010959 -0.008248
1.80685 12.53725 2.45620 0.008465 -0.000293 0.002919
11.07173 13.06656 3.27573 -0.001928 0.004654 0.002488
10.51607 12.28346 1.00272 -0.001021 -0.007871 -0.002257
1.47833 1.83139 7.64375 0.002849 0.005099 0.008013
10.92118 12.22549 7.74746 -0.001760 0.007031 0.000868
9.80609 1.10889 11.99082 0.000231 0.001562 -0.007233
9.16035 1.88535 0.69209 -0.004639 0.007010 -0.000443
13.28663 2.67069 1.62754 -0.020551 0.005545 0.007541
0.48268 1.85535 12.93755 0.014948 -0.000809 0.003098
8.95326 4.07465 1.18958 -0.009720 0.002606 0.002797
7.04902 5.25440 2.25142 -0.009845 0.006523 -0.003079
8.51072 4.13487 6.13676 0.008316 -0.002615 -0.000440
10.40189 2.90219 5.06805 0.015327 -0.007619 -0.004556
7.26349 9.10200 7.25306 0.000983 0.003163 -0.002967
3.14503 6.15311 7.20098 0.001105 -0.002395 -0.005153
1.12098 10.13779 9.33287 0.001777 0.006590 -0.001717
13.42957 12.13317 9.97972 -0.001492 0.002813 -0.003174
3.59136 0.31940 11.58863 -0.003134 0.005651 -0.004236
4.75792 11.67175 11.07878 0.000659 0.003674 -0.003623
13.23351 3.36924 11.25714 0.010655 -0.001319 0.007086
11.51375 3.43202 9.46525 -0.010461 -0.004033 0.008225
1.17906 5.00498 6.95788 -0.004465 -0.005652 0.009044
2.91564 4.40126 8.61379 -0.001192 -0.005365 -0.006466
11.82222 7.27809 3.75134 -0.000766 -0.001289 -0.001736
9.73508 8.43017 8.24740 0.004695 0.002037 -0.004395
7.80114 10.64189 2.47233 0.002787 -0.005737 -0.003125
6.38107 12.53647 1.73833 0.007861 -0.003120 0.014670
7.85014 1.43371 5.01704 0.003836 0.003878 0.012827
9.28186 13.00225 5.75924 0.006186 -0.002484 0.001405
4.01374 2.70717 3.04877 0.002207 0.006838 0.012703
2.83959 3.45342 0.97388 -0.019895 0.009452 0.006549
5.88070 1.53870 12.12431 -0.015728 -0.000894 0.004377
7.06976 0.86127 0.62925 0.019695 -0.009294 -0.005664
11.29418 6.62536 10.39717 -0.000773 -0.000174 0.002618
3.75625 2.87096 12.27678 -0.012270 0.002337 0.003920
-----------------------------------------------------------------------------------
total drift: -0.016166 -0.055258 0.051660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6190333477 eV
energy without entropy= -1428.6694903375 energy(sigma->0) = -1428.63585234
d Force = 0.5793674E-03[ 0.412E-03, 0.747E-03] d Energy = 0.6088288E-03-0.295E-04
d Force =-0.1714646E+01[-0.172E+01,-0.171E+01] d Ewald =-0.1714646E+01 0.268E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000609 1 .order -0.000579 -0.000747 -0.000412
(g-gl).g = 0.220E-02 g.g = 0.310E-02 gl.gl = 0.447E-02
g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho = 0.104E-03
gamma = 0.49312
trial = 0.23710
opt step = 0.52800 (harmonic = 0.52800) maximal distance =0.00283540
next E = -1428.619256 (d E = -0.00083)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7662340E-04 (-0.1265781E-01)
number of electron 692.0000055 magnetization
augmentation part 29.5060227 magnetization
free energy = -0.142861911083E+04 energy without entropy= -0.142866965426E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2124095E-03 (-0.2707677E-03)
number of electron 692.0000055 magnetization
augmentation part 29.5062505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
0.9840
free energy = -0.142861932324E+04 energy without entropy= -0.142866982048E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1627288E-04 (-0.7808850E-05)
number of electron 692.0000055 magnetization
augmentation part 29.5061841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
1.0170 1.9199
free energy = -0.142861930697E+04 energy without entropy= -0.142866981095E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1770350E-05 (-0.3307487E-05)
number of electron 692.0000055 magnetization
augmentation part 29.5061841 magnetization
free energy = -0.142861930520E+04 energy without entropy= -0.142866978170E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1515 2 -55.2392 3 -55.2570 4 -57.1715 5 -55.1030
6 -55.3057 7 -55.3218 8 -55.2070 9 -57.2454 10 -57.2657
11 -55.3512 12 -54.4356 13 -54.3179 14 -55.8691 15 -54.3716
16 -54.4852 17 -55.6859 18 -54.2632 19 -54.3651 20 -55.4098
21 -54.4178 22 -54.2549 23 -57.4304 24 -55.5431 25 -55.5409
26 -57.4761 27 -55.4441 28 -55.5494 29 -55.5158 30 -55.3631
31 -57.4123 32 -57.4591 33 -55.3377 34 -54.1375 35 -54.0894
36 -55.4558 37 -53.9036 38 -54.1637 39 -55.5973 40 -54.1612
41 -54.3266 42 -55.2782 43 -54.2830 44 -54.1456 45 -57.3210
46 -55.3458 47 -55.4268 48 -57.3149 49 -55.2943 50 -55.4996
51 -55.2690 52 -55.2136 53 -56.9556 54 -57.5099 55 -55.3890
56 -54.2200 57 -54.3091 58 -55.7208 59 -54.1958 60 -54.2882
61 -55.9991 62 -54.3993 63 -54.5741 64 -55.4223 65 -54.6807
66 -54.5241 67 -57.2348 68 -55.4042 69 -55.4014 70 -57.2939
71 -55.2420 72 -55.3463 73 -55.3929 74 -55.3253 75 -57.3309
76 -57.1805 77 -55.3146 78 -54.1765 79 -54.2330 80 -55.7595
81 -54.1473 82 -54.1978 83 -56.4614 84 -55.0412 85 -55.0393
86 -56.0533 87 -55.1934 88 -54.6326 89 -57.8835 90 -55.6136
91 -55.6199 92 -57.7292 93 -55.4285 94 -55.4574 95 -55.4365
96 -55.4146 97 -57.3584 98 -57.3107 99 -55.4666 100 -54.5584
101 -54.4504 102 -55.8819 103 -54.3292 104 -54.5379 105 -55.4853
106 -53.8148 107 -53.8753 108 -53.6808 109 -54.0040 110 -54.0687
111 -70.2707 112 -70.6231 113 -70.9137 114 -70.8812 115 -70.7023
116 -70.5735 117 -70.6063 118 -70.6989 119 -71.2020 120 -70.8091
121 -77.2562 122 -75.8468 123 -75.8179 124 -75.9474 125 -76.0034
126 -76.8850 127 -76.1020 128 -76.1947 129 -76.1511 130 -76.1617
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3805.99349 112.47491 -2906.69576 -179.03639 2270.76282 1136.71935
Hartree 6018.64124 9683.27479 6557.09907 -308.52608 1162.20717 218.55396
E(xc) -2772.50004 -2774.30077 -2771.86368 1.02591 5.80143 4.91186
Local -10845.39121-18518.27858-12336.24644 514.90551 -3361.69499 -1275.45486
n-local -1259.76549 -1258.58509 -1257.84438 -8.20146 0.13420 -5.25085
augment 137.09881 139.33954 140.86629 -0.37172 2.28694 0.25179
Kinetic 11611.75328 11703.38543 11658.86520 -17.77910 -81.52569 -75.12082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3425124 -16.8753829 -20.0053207 2.0166610 -2.0281163 4.6104275
in kB -13.2670640 -11.0058572 -13.0471529 1.3152343 -1.3227053 3.0068477
external PRESSURE = -12.4400247 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.654E+02 0.124E+02 -.879E+01 -.709E+02 -.126E+02 0.103E+02 0.557E+01 0.255E+00 -.155E+01 -.609E-03 0.107E-03 0.393E-03
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0.556E+02 0.263E+01 0.318E+02 -.611E+02 -.448E+01 -.362E+02 0.553E+01 0.185E+01 0.436E+01 -.453E-03 -.464E-03 -.729E-03
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-----------------------------------------------------------------------------------------------
0.928E+01 0.446E+01 0.607E+02 0.148E-11 0.129E-11 0.114E-11 -.927E+01 -.451E+01 -.606E+02 -.212E-01 0.210E-02 -.277E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60959 5.98800 11.93346 0.003694 0.025746 -0.010579
0.30136 6.68741 12.53717 -0.006994 0.005410 -0.008016
0.39115 7.96138 11.95763 -0.006740 -0.005526 -0.002588
12.78601 8.07625 10.92258 -0.005464 -0.020731 0.006054
1.31290 8.90547 12.39494 0.006094 0.003754 -0.001789
2.11873 8.49136 13.44886 0.009881 -0.003883 0.007703
2.04117 7.20912 0.47330 0.010086 0.002214 0.002722
1.13747 6.25474 0.02273 0.000566 -0.001613 0.003538
2.88611 7.17956 1.69431 0.005706 0.011315 -0.002583
3.00960 9.32226 0.75549 -0.002254 -0.012564 0.000204
3.64892 9.07552 3.12567 0.000592 0.006797 0.016989
4.58577 10.09689 3.26643 0.008313 0.008422 0.012894
4.67672 10.80590 4.46601 0.005647 0.006942 0.004291
3.82396 10.47488 5.51751 0.002434 -0.008139 -0.003997
2.89427 9.43493 5.38574 0.006465 -0.002864 -0.023508
2.80688 8.73737 4.19421 0.001762 0.003922 0.011187
4.47027 12.27475 7.04431 -0.009571 -0.006977 0.006304
5.85839 12.37724 7.08150 0.003783 0.004510 -0.001192
6.43823 0.03246 7.66505 0.001479 0.005707 -0.002768
5.62734 1.03850 8.19366 0.005481 -0.003276 0.008623
4.23492 0.94155 8.11524 0.007394 -0.000302 -0.001392
3.66223 13.29327 7.53764 -0.000783 0.011941 0.001359
7.17682 2.06071 9.89804 0.000550 -0.009075 0.007895
7.29723 3.43094 10.46834 -0.005752 0.002012 0.001751
6.34139 4.24655 9.85440 0.006656 0.001326 0.005103
5.65723 3.45036 8.81277 -0.005398 -0.006452 -0.011642
6.13933 5.57793 10.20601 -0.003897 0.001749 -0.008866
7.01162 6.05948 11.17432 0.004839 -0.002057 -0.001700
7.98751 5.25179 11.76394 -0.005978 -0.010970 -0.009871
8.15440 3.90626 11.45493 0.009473 0.002112 0.010904
8.83963 6.10440 12.62056 0.007108 -0.004836 0.006081
7.20574 7.45236 11.65854 0.002090 0.006846 -0.004151
9.26479 8.56326 12.61371 0.024433 0.013569 -0.002849
10.26207 8.50513 0.05614 -0.010755 -0.008317 0.002711
11.25072 9.47897 0.09503 0.003084 0.006359 0.000141
11.22722 10.53595 12.72678 -0.000730 -0.009710 0.001218
10.20074 10.63704 11.78717 0.005100 -0.001931 0.003860
9.22174 9.65015 11.72491 0.001323 -0.008869 -0.000265
12.58100 11.97207 0.45324 -0.010065 0.015498 0.012047
0.44902 12.10521 0.83282 0.010943 -0.006629 -0.014625
0.76441 12.50220 2.13838 0.018738 0.004195 0.019940
13.20400 12.80101 3.03055 -0.010213 0.004449 0.003443
11.87122 12.77483 2.59672 0.004481 -0.001905 -0.011695
11.55495 12.34798 1.32287 0.008419 0.004879 0.004822
12.54665 12.32611 5.32620 0.003279 -0.010777 -0.011503
12.60276 13.03903 6.60768 0.017097 0.005008 -0.009158
0.18802 0.48617 6.54249 -0.006573 -0.014632 -0.021490
0.67118 0.53736 5.11746 0.015585 0.002963 -0.013504
0.61169 1.17266 7.67733 0.014998 0.006982 0.001460
13.31623 0.96743 8.82868 -0.019608 -0.011963 0.019943
12.15190 0.20369 8.80588 0.003907 0.006732 0.006026
11.78313 12.89479 7.71534 -0.010349 0.000372 0.013163
11.45899 0.30782 10.10315 -0.004736 -0.000743 -0.007160
0.04846 1.49283 10.24430 -0.002724 0.006094 0.013796
11.92283 1.47350 12.26370 0.006076 -0.002606 0.011484
10.57380 1.48380 12.66469 -0.021618 -0.005903 -0.010814
10.20826 1.92792 0.39696 -0.004819 0.008937 0.014484
11.17716 2.39374 1.28801 -0.003987 -0.004014 -0.011554
12.52289 2.35779 0.91244 0.001177 0.006026 -0.003724
12.89517 1.89184 13.19173 0.005749 -0.007614 -0.014040
9.78355 3.38632 3.05999 -0.005345 0.003379 0.014614
8.83004 4.03577 2.26857 -0.010457 0.003059 -0.008135
7.76828 4.71812 2.87114 -0.004660 -0.003900 -0.000704
7.64484 4.75690 4.25906 -0.005661 0.004286 -0.026576
8.59479 4.09222 5.04758 0.003315 -0.006781 0.005355
9.65145 3.40796 4.45800 0.002236 -0.003590 -0.012596
5.40926 5.37672 5.43631 0.003433 0.008030 0.003662
5.13403 6.51615 6.38705 -0.000031 -0.000923 -0.004380
6.24313 7.37023 6.37774 -0.007560 -0.001987 -0.005681
7.18504 6.88500 5.34653 -0.013920 -0.014970 0.001553
6.38939 8.45083 7.24441 0.011048 0.009408 0.000111
5.32040 8.65907 8.10379 -0.011920 -0.006541 0.003876
4.16622 7.87365 8.06461 0.005745 0.006195 0.002073
4.04088 6.77007 7.21728 -0.006697 -0.012127 -0.004574
3.16615 8.49600 8.97947 0.004907 0.004534 0.001459
5.12337 9.75781 9.08001 -0.005659 0.001949 0.002553
3.06090 10.78526 10.05684 -0.001770 -0.008699 -0.002416
1.69660 10.93938 9.78793 -0.003565 -0.001118 -0.001982
1.02822 12.10933 10.13970 -0.001948 0.003134 -0.000000
1.73272 13.18935 10.67944 -0.004802 -0.004490 0.001360
3.06176 12.99022 11.06941 -0.003281 0.000231 -0.002626
3.71871 11.79289 10.78398 0.002449 -0.008739 -0.003086
1.49768 3.64265 10.09284 -0.040167 -0.000029 -0.036719
0.09569 3.06830 10.24829 0.004287 -0.010363 -0.040726
12.57052 3.59560 9.26000 0.014164 0.012877 -0.006752
12.96770 4.30855 8.18008 0.003529 -0.012947 0.028477
0.90631 4.52958 7.90003 0.014006 -0.004811 0.029631
1.86307 4.18643 8.79310 -0.025621 -0.009905 -0.007588
11.08428 5.88124 7.97273 -0.014435 -0.013106 0.010053
10.87350 7.00138 7.05062 -0.012646 0.012782 0.005860
11.51610 6.71076 5.83823 0.005133 -0.004028 -0.002784
12.30235 5.46564 6.03033 -0.028788 0.030476 0.018041
11.38997 7.53180 4.71986 -0.012226 0.009050 0.015918
10.63213 8.67992 4.93084 0.002341 -0.007905 -0.001200
10.10923 9.01572 6.18167 -0.002998 -0.002954 0.013732
10.18730 8.18368 7.28649 0.013737 -0.006558 -0.009461
9.33260 10.26313 6.05384 -0.010394 0.022306 0.010431
10.10026 9.66210 3.94892 -0.003235 0.011997 -0.015048
8.61505 11.69438 4.17026 -0.011544 -0.024124 -0.011343
7.82320 11.58157 3.02293 -0.000623 0.014333 -0.001209
7.03181 12.65221 2.60456 0.011080 -0.007169 0.001801
7.03391 0.36965 3.34937 0.003555 0.001381 0.008774
7.86697 0.49511 4.46653 0.008304 0.003516 0.007454
8.65771 12.90586 4.87307 0.006858 0.003618 0.008854
5.58622 1.72791 1.95178 0.019229 -0.005027 -0.003458
4.39966 2.45753 2.05970 -0.012904 0.008354 0.002191
3.75630 2.86755 0.89510 -0.027824 0.019075 0.011817
4.27650 2.54570 13.17621 -0.017997 0.018632 -0.021485
5.46017 1.81408 13.09247 0.037694 -0.027387 0.007490
6.13391 1.41125 0.70686 -0.010093 0.000774 -0.004390
12.07276 6.87987 11.01448 0.004329 0.006184 -0.003240
3.38426 8.49876 1.85290 0.000125 -0.001102 -0.005004
6.18599 2.14853 8.88507 0.002204 -0.006849 -0.001550
8.40627 7.44271 12.41451 0.003928 0.006587 -0.000020
13.38095 13.01999 4.42989 0.002033 0.000914 0.002961
12.28272 1.05413 10.94650 -0.002040 0.006090 0.001662
6.72087 5.63108 4.92622 0.012478 -0.003960 -0.012279
3.76654 9.66432 9.51602 -0.003175 -0.003701 0.002440
12.04801 5.04129 7.37868 0.010411 -0.012328 0.003735
9.30848 10.57442 4.69065 -0.012235 0.017684 -0.004007
3.78825 11.10198 6.73859 0.010679 0.001410 0.002286
12.18571 4.86571 12.17690 -0.015488 -0.030515 0.004859
12.54530 8.98281 10.13797 -0.008130 -0.002442 -0.005781
3.08456 6.24916 2.46044 -0.000655 -0.000997 0.009478
3.31924 10.49451 0.61316 0.006024 0.008847 0.005254
12.25595 11.48129 12.73296 0.015704 0.004800 -0.011264
7.75491 1.04455 10.24300 -0.004289 0.003243 0.004434
4.80587 3.82789 8.01889 0.010557 -0.000361 0.006632
9.75339 5.74115 13.34399 -0.002361 0.009574 -0.012798
6.49445 8.42277 11.44588 0.005886 0.010799 -0.006792
10.92682 2.76782 2.60239 0.008733 0.000415 -0.001319
11.93487 11.29395 5.08501 0.001491 0.004072 0.002590
1.50535 1.26946 4.61671 -0.017050 -0.016959 0.006929
10.35072 13.31269 10.35438 0.002474 -0.000234 0.001343
2.26262 3.70903 11.06056 0.053065 0.003677 0.032146
1.23465 1.00977 10.88040 -0.005668 -0.003089 0.004511
4.70773 4.43047 5.14600 0.003108 -0.012761 -0.009757
8.17583 7.44970 4.90455 0.017822 -0.001699 -0.012936
2.02987 8.09258 9.19839 -0.011353 -0.006829 -0.000365
5.93637 10.59701 9.42090 -0.006262 0.001957 -0.004786
6.21067 1.44383 3.15289 -0.005762 0.002747 0.001379
10.53600 5.68155 9.05574 0.009209 0.003524 -0.016722
13.05124 4.89749 5.25617 0.024879 -0.022151 -0.045513
8.77699 10.88390 6.95741 0.009843 -0.017714 -0.012617
10.24540 9.67922 2.74107 -0.007604 -0.001298 0.039493
1.35929 9.91165 11.98335 -0.003282 -0.005617 0.002988
1.04217 5.26812 0.47688 -0.003898 0.002132 0.004931
5.22066 10.36659 2.42512 0.001828 0.001864 0.005013
5.39247 11.62024 4.56112 -0.003820 0.012495 0.003353
2.22099 9.21130 6.21366 -0.002963 0.017439 0.004291
2.06634 7.94656 4.07936 -0.012578 -0.003039 0.008216
6.50403 11.57462 6.73162 -0.004257 0.003180 0.003704
7.52159 0.08661 7.75774 0.006430 0.005960 0.001746
3.60970 1.71970 8.54642 -0.006242 0.006164 0.002107
2.58470 13.15079 7.52936 -0.002342 -0.002509 -0.001128
5.38002 6.19815 9.73180 0.009964 0.001855 0.000068
8.92952 3.29572 11.91889 -0.008592 0.005760 0.001321
10.28121 7.69377 0.77551 -0.002549 -0.000953 0.006279
12.02184 9.43339 0.86232 -0.002602 -0.002977 0.010498
10.16220 11.48401 11.10485 0.008329 0.003725 0.002120
8.42685 9.73654 10.98478 0.008427 0.003342 -0.003463
1.25117 11.85124 0.13928 -0.018122 -0.007587 0.000560
1.80670 12.53740 2.45776 -0.004402 -0.001255 -0.002863
11.07184 13.06671 3.27669 -0.008208 0.006165 0.004731
10.51606 12.28336 1.00340 -0.006671 -0.008211 -0.004132
1.47843 1.83128 7.64385 -0.002683 0.000979 0.008732
10.92095 12.22580 7.74767 0.001527 0.009284 -0.000501
9.80622 1.10857 11.98968 0.005833 0.006122 0.003381
9.16005 1.88532 0.69135 -0.007200 0.007707 0.000445
13.28624 2.67053 1.62720 -0.021697 0.005424 0.005173
0.48256 1.85515 12.93664 0.006934 -0.000544 0.007318
8.95228 4.07497 1.18925 -0.008397 0.001931 0.001185
7.04872 5.25479 2.25176 -0.013428 0.008649 -0.009187
8.51146 4.13464 6.13629 0.007734 -0.002522 -0.008624
10.40220 2.90212 5.06666 0.012066 -0.005562 -0.004839
7.26341 9.10205 7.25285 -0.006413 -0.002045 -0.002883
3.14490 6.15303 7.20076 0.007062 0.000881 -0.005303
1.12083 10.13764 9.33270 -0.000924 0.003630 -0.003759
13.42946 12.13311 9.97938 -0.002243 0.002141 -0.003757
3.59131 0.31924 11.58814 -0.003553 0.003317 -0.005249
4.75783 11.67143 11.07826 -0.004536 0.003812 -0.005193
13.23407 3.36913 11.25682 0.007156 0.000567 0.016632
11.51389 3.43211 9.46529 -0.016031 -0.003913 0.007937
1.17891 5.00485 6.95776 0.002034 0.004370 -0.009409
2.91551 4.40093 8.61319 0.007447 -0.004031 -0.008437
11.82189 7.27794 3.75158 0.002481 -0.003200 -0.008376
9.73506 8.43015 8.24737 0.000233 0.006969 0.002657
7.80106 10.64201 2.47280 0.001870 -0.021250 -0.014059
6.38143 12.53637 1.73846 0.005134 -0.002861 0.011619
7.85020 1.43374 5.01692 0.004410 -0.006542 0.007416
9.28160 13.00220 5.75948 0.002634 -0.005202 -0.005734
4.01428 2.70740 3.04939 0.004849 0.004721 -0.001501
2.83942 3.45373 0.97437 -0.004563 -0.000201 0.001715
5.88019 1.53850 12.12448 -0.017476 0.000363 0.004493
7.06987 0.86110 0.62932 0.022595 -0.011513 -0.008487
11.29453 6.62511 10.39709 0.005865 0.000913 0.008888
3.75597 2.87074 12.27713 -0.009831 0.001032 0.004650
-----------------------------------------------------------------------------------
total drift: -0.014125 -0.053365 0.051475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6193052010 eV
energy without entropy= -1428.6697817008 energy(sigma->0) = -1428.63613070
d Force = 0.2364424E-03[-0.321E-04, 0.505E-03] d Energy = 0.2718533E-03-0.354E-04
d Force =-0.2105053E+01[-0.211E+01,-0.210E+01] d Ewald =-0.2105052E+01-0.858E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3350448E-03 (-0.9961060E-02)
number of electron 692.0000056 magnetization
augmentation part 29.5062103 magnetization
free energy = -0.142861964202E+04 energy without entropy= -0.142867009995E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1699403E-03 (-0.2149207E-03)
number of electron 692.0000056 magnetization
augmentation part 29.5062145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
0.9476
free energy = -0.142861981196E+04 energy without entropy= -0.142867031892E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1364939E-04 (-0.5961636E-05)
number of electron 692.0000056 magnetization
augmentation part 29.5061629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
0.9468 1.8741
free energy = -0.142861979831E+04 energy without entropy= -0.142867023766E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.9190917E-06 (-0.3184860E-05)
number of electron 692.0000056 magnetization
augmentation part 29.5061629 magnetization
free energy = -0.142861979739E+04 energy without entropy= -0.142867027600E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1514 2 -55.2399 3 -55.2573 4 -57.1713 5 -55.1033
6 -55.3064 7 -55.3225 8 -55.2075 9 -57.2463 10 -57.2663
11 -55.3514 12 -54.4356 13 -54.3178 14 -55.8692 15 -54.3716
16 -54.4856 17 -55.6859 18 -54.2631 19 -54.3647 20 -55.4093
21 -54.4179 22 -54.2552 23 -57.4298 24 -55.5426 25 -55.5403
26 -57.4760 27 -55.4437 28 -55.5491 29 -55.5150 30 -55.3625
31 -57.4118 32 -57.4586 33 -55.3362 34 -54.1367 35 -54.0881
36 -55.4536 37 -53.9022 38 -54.1627 39 -55.5957 40 -54.1605
41 -54.3260 42 -55.2764 43 -54.2828 44 -54.1451 45 -57.3207
46 -55.3449 47 -55.4259 48 -57.3148 49 -55.2942 50 -55.4988
51 -55.2678 52 -55.2131 53 -56.9549 54 -57.5100 55 -55.3874
56 -54.2192 57 -54.3085 58 -55.7199 59 -54.1950 60 -54.2876
61 -55.9987 62 -54.3993 63 -54.5742 64 -55.4227 65 -54.6810
66 -54.5239 67 -57.2356 68 -55.4046 69 -55.4020 70 -57.2944
71 -55.2425 72 -55.3466 73 -55.3932 74 -55.3258 75 -57.3314
76 -57.1808 77 -55.3149 78 -54.1765 79 -54.2331 80 -55.7595
81 -54.1477 82 -54.1979 83 -56.4627 84 -55.0428 85 -55.0402
86 -56.0536 87 -55.1943 88 -54.6338 89 -57.8855 90 -55.6135
91 -55.6200 92 -57.7295 93 -55.4283 94 -55.4567 95 -55.4361
96 -55.4141 97 -57.3581 98 -57.3103 99 -55.4671 100 -54.5582
101 -54.4507 102 -55.8828 103 -54.3299 104 -54.5378 105 -55.4872
106 -53.8164 107 -53.8760 108 -53.6819 109 -54.0042 110 -54.0703
111 -70.2711 112 -70.6244 113 -70.9127 114 -70.8799 115 -70.7026
116 -70.5741 117 -70.6080 118 -70.7000 119 -71.2037 120 -70.8078
121 -77.2558 122 -75.8442 123 -75.8173 124 -75.9477 125 -76.0029
126 -76.8817 127 -76.1017 128 -76.1960 129 -76.1516 130 -76.1614
131 -77.3068 132 -76.0997 133 -75.9500 134 -75.5350 135 -75.7638
136 -77.1963 137 -75.8645 138 -76.0305 139 -76.0160 140 -75.8875
141 -77.1602 142 -76.7049 143 -76.4516 144 -76.0739 145 -76.0006
146 -37.9599 147 -38.1173 148 -37.6242 149 -37.6340 150 -37.7547
151 -37.7631 152 -37.4812 153 -37.5144 154 -37.7558 155 -37.6531
156 -38.4124 157 -38.2188 158 -37.2936 159 -37.4228 160 -36.9719
161 -37.2954 162 -37.3403 163 -37.4305 164 -37.5887 165 -37.4550
166 -38.2930 167 -38.1225 168 -37.2506 169 -37.7282 170 -37.4188
171 -37.4418 172 -37.6282 173 -37.7320 174 -38.0382 175 -37.8687
176 -38.1795 177 -38.2699 178 -37.2732 179 -37.6856 180 -37.3822
181 -37.2078 182 -37.8845 183 -38.1237 184 -38.1993 185 -37.7534
186 -38.3411 187 -38.3774 188 -37.7204 189 -37.7627 190 -37.6070
191 -37.8232 192 -36.9081 193 -37.0637 194 -37.3531 195 -37.6013
196 -39.8410 197 -36.8394
E-fermi : -0.4139 XC(G=0): -7.3475 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9971 2.00000
2 -22.6683 2.00000
3 -22.6444 2.00000
4 -22.6264 2.00000
5 -22.6012 2.00000
6 -22.5850 2.00000
7 -22.5783 2.00000
8 -22.5407 2.00000
9 -22.4717 2.00000
10 -22.4474 2.00000
11 -22.4039 2.00000
12 -22.3970 2.00000
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33 -19.6950 2.00000
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93 -11.9671 2.00000
94 -11.7425 2.00000
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96 -11.6226 2.00000
97 -11.4673 2.00000
98 -11.4520 2.00000
99 -11.3333 2.00000
100 -11.2062 2.00000
101 -11.1665 2.00000
102 -11.0745 2.00000
103 -11.0449 2.00000
104 -10.9940 2.00000
105 -10.9723 2.00000
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107 -10.8339 2.00000
108 -10.6942 2.00000
109 -10.6516 2.00000
110 -10.5741 2.00000
111 -10.5516 2.00000
112 -10.5299 2.00000
113 -10.4222 2.00000
114 -10.3787 2.00000
115 -10.3345 2.00000
116 -10.2755 2.00000
117 -10.2679 2.00000
118 -10.2052 2.00000
119 -10.1887 2.00000
120 -10.1049 2.00000
121 -10.0623 2.00000
122 -10.0077 2.00000
123 -9.9240 2.00000
124 -9.8050 2.00000
125 -9.7132 2.00000
126 -9.5740 2.00000
127 -9.4760 2.00000
128 -9.4189 2.00000
129 -9.3335 2.00000
130 -9.2221 2.00000
131 -9.1743 2.00000
132 -9.1187 2.00000
133 -9.0944 2.00000
134 -9.0452 2.00000
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136 -8.8663 2.00000
137 -8.8199 2.00000
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141 -8.6969 2.00000
142 -8.4678 2.00000
143 -8.4035 2.00000
144 -8.3543 2.00000
145 -8.2878 2.00000
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148 -8.0809 2.00000
149 -8.0164 2.00000
150 -7.9033 2.00000
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152 -7.8429 2.00000
153 -7.7985 2.00000
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155 -7.7083 2.00000
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158 -7.5754 2.00000
159 -7.5287 2.00000
160 -7.4232 2.00000
161 -7.3939 2.00000
162 -7.3472 2.00000
163 -7.3011 2.00000
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165 -7.1958 2.00000
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167 -7.1410 2.00000
168 -7.1250 2.00000
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200 -6.2934 2.00000
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202 -6.2256 2.00000
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204 -6.1823 2.00000
205 -6.1457 2.00000
206 -6.1257 2.00000
207 -6.1037 2.00000
208 -6.0992 2.00000
209 -6.0490 2.00000
210 -6.0213 2.00000
211 -6.0046 2.00000
212 -5.9930 2.00000
213 -5.9504 2.00000
214 -5.9439 2.00000
215 -5.9157 2.00000
216 -5.9051 2.00000
217 -5.8906 2.00000
218 -5.8692 2.00000
219 -5.8484 2.00000
220 -5.8283 2.00000
221 -5.7977 2.00000
222 -5.7692 2.00000
223 -5.7537 2.00000
224 -5.7124 2.00000
225 -5.6904 2.00000
226 -5.6810 2.00000
227 -5.6376 2.00000
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230 -5.5530 2.00000
231 -5.5311 2.00000
232 -5.5238 2.00000
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234 -5.4602 2.00000
235 -5.4488 2.00000
236 -5.4025 2.00000
237 -5.3812 2.00000
238 -5.3578 2.00000
239 -5.3305 2.00000
240 -5.3062 2.00000
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242 -5.2562 2.00000
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244 -5.2092 2.00000
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246 -5.1808 2.00000
247 -5.1158 2.00000
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249 -5.0919 2.00000
250 -5.0762 2.00000
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253 -4.9832 2.00000
254 -4.9644 2.00000
255 -4.9413 2.00000
256 -4.9205 2.00000
257 -4.8567 2.00000
258 -4.8439 2.00000
259 -4.8164 2.00000
260 -4.7815 2.00000
261 -4.7684 2.00000
262 -4.7410 2.00000
263 -4.6957 2.00000
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265 -4.6332 2.00000
266 -4.5639 2.00000
267 -4.4905 2.00000
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269 -4.3503 2.00000
270 -4.3186 2.00000
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274 -4.1135 2.00000
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276 -3.9915 2.00000
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278 -3.8675 2.00000
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282 -3.5610 2.00000
283 -3.4551 2.00000
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285 -3.4315 2.00000
286 -3.4116 2.00000
287 -3.2820 2.00000
288 -3.1400 2.00000
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290 -2.9896 2.00000
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342 -0.8919 2.00373
343 -0.7237 2.05084
344 -0.6527 2.07061
345 -0.5700 1.96970
346 -0.5498 1.90511
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348 0.5875 -0.00000
349 0.7871 -0.00000
350 0.8447 -0.00000
351 1.0232 -0.00000
352 1.1462 -0.00000
353 1.6006 -0.00000
354 1.6199 -0.00000
355 1.7712 -0.00000
356 1.7935 -0.00000
357 1.8406 -0.00000
358 1.9114 -0.00000
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397 4.9547 0.00000
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399 5.0058 0.00000
400 5.0267 0.00000
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402 5.0910 0.00000
403 5.1011 0.00000
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405 5.2178 0.00000
406 5.2455 0.00000
407 5.3701 0.00000
408 5.4120 0.00000
409 5.4633 0.00000
410 5.5291 0.00000
411 5.6005 0.00000
412 5.6652 0.00000
413 5.7022 0.00000
414 5.7950 0.00000
415 5.8699 0.00000
416 5.9398 0.00000
417 5.9824 0.00000
418 6.0769 0.00000
419 6.1472 0.00000
420 6.1733 0.00000
421 6.2135 0.00000
422 6.2774 0.00000
423 6.3242 0.00000
424 6.3552 0.00000
425 6.3619 0.00000
426 6.4272 0.00000
427 6.5077 0.00000
428 6.5611 0.00000
429 6.5933 0.00000
430 6.6697 0.00000
431 6.6971 0.00000
432 6.7142 0.00000
433 6.7284 0.00000
434 6.7767 0.00000
435 6.7864 0.00000
436 6.8467 0.00000
437 6.8797 0.00000
438 6.9124 0.00000
439 6.9339 0.00000
440 6.9960 0.00000
441 6.9998 0.00000
442 7.0291 0.00000
443 7.0756 0.00000
444 7.1283 0.00000
445 7.1393 0.00000
446 7.1719 0.00000
447 7.1916 0.00000
448 7.2223 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.030 -0.313 -0.105 -0.003 -0.070
-4.358 2.233 0.285 0.052 0.240 0.067 0.003 0.045
-0.450 0.285 1.886 -0.199 0.248 0.204 -0.039 0.035
-0.030 0.052 -0.199 1.400 0.209 -0.039 0.119 0.027
-0.313 0.240 0.248 0.209 1.526 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3806.39735 112.45872 -2904.99488 -178.09901 2271.01885 1136.71314
Hartree 6018.79919 9683.28731 6558.05752 -307.87749 1162.42979 218.31229
E(xc) -2772.50980 -2774.30797 -2771.86747 1.02624 5.80137 4.91358
Local -10845.25611-18518.29083-12338.78839 513.34462 -3362.18896 -1275.15241
n-local -1259.76453 -1258.58730 -1257.86526 -8.21110 0.13265 -5.25098
augment 137.09706 139.33628 140.86198 -0.37094 2.28547 0.25163
Kinetic 11611.85867 11703.42919 11658.87152 -17.75954 -81.50129 -75.15863
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3585032 -16.8602195 -19.9105987 2.0527874 -2.0221211 4.6286179
in kB -13.2774930 -10.9959678 -12.9853767 1.3387954 -1.3187953 3.0187112
external PRESSURE = -12.4196125 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.920E+01 0.453E+01 0.606E+02 0.102E-11 0.902E-12 -.732E-12 -.921E+01 -.456E+01 -.605E+02 -.186E-03 -.180E-01 -.485E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60998 5.98806 11.93367 -0.011781 -0.003081 -0.008313
0.30141 6.68743 12.53738 -0.004359 0.003788 -0.004467
0.39114 7.96138 11.95774 -0.003096 -0.007869 0.000178
12.78625 8.07609 10.92277 -0.011824 -0.012354 -0.003587
1.31288 8.90529 12.39498 0.013071 0.003801 0.006294
2.11883 8.49126 13.44911 0.007009 -0.000992 0.002541
2.04125 7.20914 0.47366 0.009912 -0.000333 0.003558
1.13737 6.25477 0.02301 0.006749 0.002669 0.007936
2.88632 7.17973 1.69485 0.000266 0.005307 -0.002011
3.00967 9.32225 0.75568 -0.000827 0.000449 -0.001890
3.64895 9.07581 3.12590 0.000444 0.006873 0.018674
4.58585 10.09720 3.26664 0.002027 0.001286 0.008502
4.67686 10.80623 4.46600 0.002153 0.003377 0.007307
3.82416 10.47505 5.51741 0.000596 -0.006636 -0.001999
2.89420 9.43528 5.38561 0.009178 0.001859 -0.015773
2.80670 8.73764 4.19431 -0.001327 0.000480 0.007506
4.47041 12.27498 7.04443 -0.007170 -0.007375 0.001546
5.85857 12.37757 7.08142 0.001481 0.001221 -0.000642
6.43838 0.03259 7.66519 0.001058 0.004570 -0.003471
5.62752 1.03847 8.19385 0.003187 -0.001124 0.010652
4.23509 0.94166 8.11541 0.003186 0.000480 -0.001839
3.66232 13.29358 7.53753 -0.003987 0.005988 0.001774
7.17667 2.06068 9.89851 -0.003178 -0.007681 0.004111
7.29702 3.43088 10.46849 -0.000808 0.004381 0.006532
6.34142 4.24648 9.85427 0.006178 0.004086 0.005660
5.65723 3.45023 8.81263 0.005625 -0.008879 -0.000903
6.13958 5.57793 10.20573 -0.001911 0.005464 -0.006720
7.01194 6.05960 11.17413 -0.000592 -0.004039 -0.007423
7.98766 5.25181 11.76392 -0.007221 -0.007335 -0.009142
8.15427 3.90626 11.45509 0.007094 0.001444 0.008767
8.83985 6.10450 12.62053 -0.000958 -0.002977 -0.002342
7.20605 7.45260 11.65807 0.004991 0.006189 -0.002998
9.26529 8.56334 12.61357 0.014243 0.005128 -0.005289
10.26206 8.50517 0.05629 -0.007662 -0.007326 0.004657
11.25059 9.47912 0.09543 0.004802 -0.002556 0.008011
11.22749 10.53585 12.72719 0.001855 -0.001931 0.001849
10.20120 10.63698 11.78752 0.003937 0.000527 -0.003125
9.22234 9.65007 11.72476 0.001589 -0.004342 -0.002593
12.58098 11.97241 0.45392 -0.005292 0.007652 0.007103
0.44907 12.10517 0.83356 0.009575 -0.001408 -0.002899
0.76427 12.50240 2.13937 0.021202 0.000232 0.006781
13.20370 12.80123 3.03124 -0.006267 0.001222 -0.007392
11.87107 12.77504 2.59726 -0.001088 -0.001259 -0.007373
11.55487 12.34805 1.32348 0.002787 0.006400 0.004051
12.54652 12.32613 5.32621 0.003229 -0.004597 -0.000699
12.60273 13.03912 6.60763 0.009942 0.002779 -0.000663
0.18791 0.48610 6.54250 0.001570 -0.007415 -0.013313
0.67133 0.53714 5.11742 0.001250 -0.003932 0.003852
0.61170 1.17266 7.67755 0.008281 0.001109 -0.002412
13.31609 0.96743 8.82897 -0.011339 -0.009609 0.005433
12.15177 0.20393 8.80600 -0.000250 0.001185 0.001154
11.78297 12.89503 7.71539 -0.005438 0.003423 0.011336
11.45890 0.30793 10.10325 -0.006059 -0.004852 -0.016515
0.04841 1.49291 10.24422 -0.004577 -0.002064 0.014714
11.92259 1.47318 12.26335 0.004882 0.000713 0.016799
10.57350 1.48362 12.66426 -0.018958 -0.002761 -0.005394
10.20790 1.92811 0.39659 -0.004652 0.000888 -0.002459
11.17687 2.39377 1.28734 -0.000477 -0.001360 -0.009916
12.52264 2.35786 0.91191 0.002124 0.000883 -0.011032
12.89499 1.89159 13.19117 0.010545 -0.002282 -0.004813
9.78338 3.38644 3.05924 -0.005365 0.001858 0.007676
8.82964 4.03588 2.26825 -0.011475 0.004074 -0.012321
7.76802 4.71823 2.87091 -0.006978 -0.001145 -0.005961
7.64479 4.75694 4.25861 -0.003962 0.002361 -0.010292
8.59494 4.09215 5.04699 0.002763 -0.006034 0.004828
9.65144 3.40798 4.45700 0.006792 -0.006451 0.002701
5.40942 5.37655 5.43619 -0.004281 0.001268 0.001999
5.13404 6.51598 6.38685 -0.003413 0.000282 -0.001025
6.24312 7.37010 6.37750 -0.007967 0.001634 -0.001575
7.18505 6.88480 5.34644 -0.003952 -0.007774 -0.002874
6.38929 8.45078 7.24418 0.005152 0.007426 0.002272
5.32012 8.65890 8.10361 -0.004950 -0.000728 0.002590
4.16593 7.87365 8.06449 0.010961 -0.000621 -0.003920
4.04085 6.76995 7.21713 -0.006118 -0.011184 -0.005599
3.16609 8.49586 8.97934 -0.003696 0.002381 0.003459
5.12303 9.75790 9.07979 -0.001237 -0.003275 -0.001744
3.06062 10.78488 10.05644 0.001564 -0.002252 0.002413
1.69644 10.93917 9.78764 -0.005562 0.002382 -0.001586
1.02810 12.10922 10.13933 -0.002639 0.000800 0.000286
1.73255 13.18913 10.67918 -0.002373 -0.000429 0.001885
3.06170 12.99000 11.06899 -0.003854 -0.000682 -0.002542
3.71853 11.79253 10.78352 0.003038 -0.003240 -0.001736
1.49779 3.64250 10.09226 -0.009699 -0.004919 0.005150
0.09587 3.06792 10.24785 0.004696 0.004323 -0.025260
12.57063 3.59579 9.25989 0.008399 0.004048 0.002089
12.96800 4.30872 8.18024 0.002883 -0.010055 0.020627
0.90655 4.52976 7.89985 -0.003987 -0.007817 0.024633
1.86289 4.18610 8.79258 0.000231 -0.007360 0.003046
11.08424 5.88107 7.97321 -0.006261 -0.000008 -0.003484
10.87351 7.00156 7.05117 -0.005840 0.003122 -0.007034
11.51601 6.71081 5.83852 0.001188 0.000321 0.001674
12.30215 5.46576 6.03058 -0.001790 0.010227 -0.010323
11.38972 7.53195 4.72004 -0.005592 -0.001236 0.013112
10.63203 8.68003 4.93071 0.000097 -0.007811 0.010047
10.10911 9.01581 6.18167 0.002028 -0.005703 0.010433
10.18735 8.18390 7.28651 0.011056 -0.007487 -0.003445
9.33255 10.26319 6.05406 -0.002770 0.011084 -0.006632
10.10020 9.66212 3.94886 -0.006361 0.011669 0.009450
8.61485 11.69406 4.17004 -0.002808 -0.016296 0.003582
7.82321 11.58155 3.02284 0.003384 0.005143 0.001282
7.03212 12.65215 2.60464 0.003701 -0.001819 -0.003081
7.03410 0.36950 3.34932 0.005107 0.005154 0.012038
7.86716 0.49490 4.46640 0.008080 0.009823 0.011672
8.65776 12.90559 4.87301 0.005073 0.001537 0.004845
5.58656 1.72791 1.95181 0.003337 0.002758 -0.005682
4.39966 2.45773 2.05976 0.000820 0.001434 0.004887
3.75621 2.86778 0.89506 -0.026012 0.017393 0.017594
4.27637 2.54572 13.17617 -0.010430 0.012962 -0.007450
5.46015 1.81386 13.09268 0.022023 -0.018267 0.003505
6.13396 1.41102 0.70674 -0.000694 -0.002276 0.009281
12.07314 6.87970 11.01465 0.000403 0.005238 -0.006567
3.38442 8.49895 1.85323 0.000231 -0.002846 -0.008282
6.18608 2.14839 8.88537 -0.001534 -0.004448 -0.004571
8.40657 7.44280 12.41413 0.006848 0.010734 0.001250
13.38085 13.01984 4.43015 0.004627 0.003473 0.003432
12.28259 1.05402 10.94638 -0.000899 0.009101 0.003770
6.72092 5.63097 4.92632 0.017025 -0.007945 -0.018397
3.76636 9.66410 9.51588 -0.003727 -0.003452 0.002163
12.04837 5.04128 7.37888 -0.001019 -0.004962 0.003462
9.30848 10.57435 4.69080 -0.016175 0.019948 -0.010715
3.78861 11.10206 6.73855 0.009508 0.002553 0.004539
12.18587 4.86539 12.17702 -0.003561 -0.004584 0.000070
12.54524 8.98264 10.13802 -0.005028 -0.008770 0.000363
3.08420 6.24940 2.46140 -0.000550 0.006689 0.003460
3.31902 10.49477 0.61326 0.003203 -0.005341 0.007201
12.25621 11.48122 12.73353 0.014894 0.006692 -0.005109
7.75453 1.04452 10.24357 -0.000495 -0.002290 0.007538
4.80613 3.82777 8.01874 0.002161 0.001742 -0.002030
9.75356 5.74140 13.34387 0.004488 0.006315 -0.006558
6.49494 8.42314 11.44526 0.007275 0.008698 -0.007637
10.92660 2.76799 2.60148 0.006961 0.002631 0.004700
11.93441 11.29423 5.08529 -0.001717 -0.003319 -0.001258
1.50531 1.26920 4.61699 -0.003249 -0.006781 -0.004114
10.35062 13.31262 10.35418 0.000574 -0.000281 0.003498
2.26360 3.70859 11.06036 0.015760 0.001455 -0.014990
1.23446 1.00962 10.88033 -0.002734 -0.005643 0.004984
4.70797 4.43013 5.14564 0.007893 -0.005394 -0.006620
8.17596 7.44956 4.90434 0.008300 -0.007074 -0.008637
2.02976 8.09244 9.19839 -0.007326 -0.005887 -0.001279
5.93599 10.59722 9.42043 -0.005865 0.002838 -0.004220
6.21088 1.44383 3.15303 -0.005249 0.001763 -0.002120
10.53623 5.68198 9.05627 0.005911 -0.003906 -0.008992
13.05109 4.89739 5.25561 -0.003349 -0.000862 -0.013603
8.77697 10.88360 6.95746 -0.000175 -0.005129 0.002689
10.24529 9.67918 2.74135 -0.005402 0.000187 0.013188
1.35927 9.91135 11.98341 -0.002700 -0.001895 0.001643
1.04233 5.26834 0.47751 -0.005899 -0.000056 0.003907
5.22025 10.36656 2.42506 0.006524 0.004487 0.001769
5.39243 11.62041 4.56115 0.001324 0.018238 0.003874
2.22115 9.21213 6.21382 -0.004515 0.015912 0.003937
2.06584 7.94691 4.07951 -0.008612 0.000398 0.007847
6.50412 11.57488 6.73154 -0.003881 0.003137 0.003531
7.52162 0.08673 7.75823 0.009984 0.005848 0.001115
3.60970 1.71966 8.54677 -0.003805 0.005361 0.001448
2.58470 13.15068 7.52914 0.001931 0.000106 -0.000494
5.38041 6.19830 9.73131 0.011795 0.000155 0.001279
8.92927 3.29582 11.91926 -0.007622 0.003824 0.001465
10.28096 7.69373 0.77555 -0.002115 -0.000602 0.006984
12.02131 9.43329 0.86308 -0.001187 -0.001759 0.010430
10.16294 11.48398 11.10525 0.007892 0.004132 0.001525
8.42782 9.73661 10.98427 0.007788 0.002348 -0.003022
1.25097 11.85087 0.13993 -0.015670 -0.007300 0.001155
1.80653 12.53752 2.45902 -0.005775 -0.001593 -0.003397
11.07183 13.06691 3.27753 -0.008060 0.005201 0.001528
10.51598 12.28319 1.00392 -0.005531 -0.007635 -0.003453
1.47848 1.83120 7.64403 -0.002584 0.000750 0.008976
10.92078 12.22615 7.74785 0.000352 0.008268 -0.001013
9.80639 1.10837 11.98878 0.002352 0.006109 0.005451
9.15972 1.88538 0.69074 -0.009454 0.008627 0.002402
13.28568 2.67047 1.62698 -0.019517 0.006287 0.004690
0.48253 1.85499 12.93597 0.001278 -0.000857 0.009117
8.95138 4.07526 1.18900 -0.006799 0.001335 -0.003056
7.04833 5.25521 2.25194 -0.012573 0.007448 -0.011078
8.51216 4.13443 6.13581 0.006484 -0.002175 -0.011044
10.40260 2.90200 5.06545 0.006821 -0.002069 -0.007728
7.26327 9.10207 7.25265 -0.006868 -0.002205 -0.002593
3.14487 6.15297 7.20053 0.006534 -0.000164 -0.005372
1.12071 10.13755 9.33251 -0.004123 0.000091 -0.006027
13.42934 12.13309 9.97905 -0.002396 0.001493 -0.004111
3.59123 0.31914 11.58768 -0.003972 0.000987 -0.006295
4.75772 11.67121 11.07777 -0.005816 0.003080 -0.005765
13.23461 3.36904 11.25674 0.008370 -0.001017 0.009449
11.51382 3.43213 9.46540 -0.008379 -0.002114 0.005177
1.17880 5.00478 6.95755 0.004272 0.007173 -0.014022
2.91548 4.40061 8.61260 0.003334 -0.005871 -0.007209
11.82164 7.27778 3.75169 0.000908 -0.002163 -0.004682
9.73505 8.43021 8.24737 -0.000497 0.009020 0.003193
7.80101 10.64188 2.47303 0.000821 -0.022472 -0.017194
6.38178 12.53626 1.73870 0.002531 -0.002718 0.007668
7.85029 1.43369 5.01690 0.004909 -0.012386 0.004177
9.28141 13.00210 5.75960 0.002881 -0.007169 -0.007346
4.01477 2.70764 3.04988 0.005969 0.003530 -0.009935
2.83923 3.45399 0.97480 -0.000892 -0.002270 -0.000885
5.87958 1.53833 12.12468 -0.013029 -0.002339 -0.001603
7.07021 0.86084 0.62928 0.014567 -0.007690 -0.009092
11.29488 6.62492 10.39712 0.008891 0.001439 0.012079
3.75564 2.87056 12.27747 -0.011469 0.002506 -0.003367
-----------------------------------------------------------------------------------
total drift: -0.016634 -0.049014 0.057530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6197973880 eV
energy without entropy= -1428.6702760048 energy(sigma->0) = -1428.63662359
d Force = 0.4657748E-03[ 0.293E-03, 0.639E-03] d Energy = 0.4921870E-03-0.264E-04
d Force =-0.1280776E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1280777E+01 0.145E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000492 1 .order -0.000466 -0.000639 -0.000293
(g-gl).g = 0.329E-02 g.g = 0.294E-02 gl.gl = 0.310E-02
g(Force) = 0.294E-02 g(Stress)= 0.000E+00 ortho =-0.111E-03
gamma = 1.05987
trial = 0.22636
opt step = 0.41818 (harmonic = 0.41818) maximal distance =0.00232236
next E = -1428.619895 (d E = -0.00059)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2810017E-04 (-0.7140807E-02)
number of electron 692.0000057 magnetization
augmentation part 29.5061744 magnetization
free energy = -0.142861982641E+04 energy without entropy= -0.142867022131E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1209805E-03 (-0.1539575E-03)
number of electron 692.0000057 magnetization
augmentation part 29.5062152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
0.9515
free energy = -0.142861994739E+04 energy without entropy= -0.142867039817E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.9429008E-05 (-0.4399606E-05)
number of electron 692.0000057 magnetization
augmentation part 29.5062152 magnetization
free energy = -0.142861993796E+04 energy without entropy= -0.142867031855E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1507 2 -55.2408 3 -55.2579 4 -57.1712 5 -55.1034
6 -55.3066 7 -55.3225 8 -55.2078 9 -57.2465 10 -57.2662
11 -55.3517 12 -54.4360 13 -54.3185 14 -55.8695 15 -54.3718
16 -54.4863 17 -55.6858 18 -54.2631 19 -54.3648 20 -55.4093
21 -54.4181 22 -54.2553 23 -57.4299 24 -55.5423 25 -55.5399
26 -57.4762 27 -55.4432 28 -55.5486 29 -55.5146 30 -55.3622
31 -57.4119 32 -57.4583 33 -55.3366 34 -54.1370 35 -54.0888
36 -55.4543 37 -53.9021 38 -54.1626 39 -55.5959 40 -54.1602
41 -54.3258 42 -55.2769 43 -54.2833 44 -54.1458 45 -57.3214
46 -55.3444 47 -55.4253 48 -57.3158 49 -55.2939 50 -55.4985
51 -55.2673 52 -55.2126 53 -56.9550 54 -57.5107 55 -55.3874
56 -54.2193 57 -54.3086 58 -55.7199 59 -54.1940 60 -54.2873
61 -55.9987 62 -54.4000 63 -54.5750 64 -55.4234 65 -54.6806
66 -54.5234 67 -57.2358 68 -55.4046 69 -55.4020 70 -57.2945
71 -55.2423 72 -55.3464 73 -55.3936 74 -55.3261 75 -57.3321
76 -57.1807 77 -55.3154 78 -54.1771 79 -54.2335 80 -55.7595
81 -54.1475 82 -54.1975 83 -56.4621 84 -55.0436 85 -55.0407
86 -56.0541 87 -55.1956 88 -54.6354 89 -57.8868 90 -55.6134
91 -55.6197 92 -57.7278 93 -55.4278 94 -55.4563 95 -55.4359
96 -55.4138 97 -57.3589 98 -57.3110 99 -55.4665 100 -54.5586
101 -54.4505 102 -55.8817 103 -54.3293 104 -54.5376 105 -55.4851
106 -53.8150 107 -53.8756 108 -53.6803 109 -54.0034 110 -54.0699
111 -70.2713 112 -70.6254 113 -70.9121 114 -70.8790 115 -70.7050
116 -70.5762 117 -70.6098 118 -70.7016 119 -71.2042 120 -70.8066
121 -77.2544 122 -75.8424 123 -75.8164 124 -75.9486 125 -76.0027
126 -76.8799 127 -76.1021 128 -76.1970 129 -76.1522 130 -76.1613
131 -77.3045 132 -76.1006 133 -75.9516 134 -75.5351 135 -75.7622
136 -77.1950 137 -75.8645 138 -76.0300 139 -76.0166 140 -75.8871
141 -77.1574 142 -76.7086 143 -76.4482 144 -76.0756 145 -76.0021
146 -37.9605 147 -38.1179 148 -37.6255 149 -37.6366 150 -37.7548
151 -37.7623 152 -37.4810 153 -37.5155 154 -37.7555 155 -37.6520
156 -38.4115 157 -38.2189 158 -37.2940 159 -37.4231 160 -36.9713
161 -37.2950 162 -37.3398 163 -37.4304 164 -37.5891 165 -37.4545
166 -38.2931 167 -38.1225 168 -37.2514 169 -37.7291 170 -37.4180
171 -37.4402 172 -37.6296 173 -37.7329 174 -38.0368 175 -37.8659
176 -38.1795 177 -38.2704 178 -37.2750 179 -37.6862 180 -37.3811
181 -37.2070 182 -37.8821 183 -38.1225 184 -38.2020 185 -37.7523
186 -38.3392 187 -38.3773 188 -37.7212 189 -37.7629 190 -37.6049
191 -37.8229 192 -36.9061 193 -37.0631 194 -37.3540 195 -37.5995
196 -39.8399 197 -36.8410
E-fermi : -0.4136 XC(G=0): -7.3475 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9969 2.00000
2 -22.6680 2.00000
3 -22.6436 2.00000
4 -22.6276 2.00000
5 -22.6012 2.00000
6 -22.5826 2.00000
7 -22.5786 2.00000
8 -22.5435 2.00000
9 -22.4669 2.00000
10 -22.4502 2.00000
11 -22.4033 2.00000
12 -22.3959 2.00000
13 -22.3528 2.00000
14 -22.2909 2.00000
15 -22.2218 2.00000
16 -22.1064 2.00000
17 -22.0913 2.00000
18 -21.9901 2.00000
19 -21.9402 2.00000
20 -21.8930 2.00000
21 -21.8824 2.00000
22 -21.8688 2.00000
23 -21.7977 2.00000
24 -21.7370 2.00000
25 -21.4879 2.00000
26 -20.2869 2.00000
27 -19.9497 2.00000
28 -19.8885 2.00000
29 -19.8786 2.00000
30 -19.7733 2.00000
31 -19.7333 2.00000
32 -19.7315 2.00000
33 -19.6960 2.00000
34 -19.6527 2.00000
35 -19.3813 2.00000
36 -18.1689 2.00000
37 -18.1021 2.00000
38 -17.9724 2.00000
39 -17.9328 2.00000
40 -17.7532 2.00000
41 -17.2891 2.00000
42 -17.1320 2.00000
43 -17.1149 2.00000
44 -16.9834 2.00000
45 -16.9061 2.00000
46 -16.8453 2.00000
47 -16.7660 2.00000
48 -16.6896 2.00000
49 -16.5938 2.00000
50 -16.4204 2.00000
51 -16.0280 2.00000
52 -15.9565 2.00000
53 -15.8618 2.00000
54 -15.7560 2.00000
55 -15.6227 2.00000
56 -15.3639 2.00000
57 -15.2803 2.00000
58 -15.2518 2.00000
59 -15.0698 2.00000
60 -15.0102 2.00000
61 -14.9906 2.00000
62 -14.7874 2.00000
63 -14.7581 2.00000
64 -14.7239 2.00000
65 -14.4250 2.00000
66 -14.3444 2.00000
67 -14.2868 2.00000
68 -14.2153 2.00000
69 -14.1988 2.00000
70 -14.1786 2.00000
71 -14.0853 2.00000
72 -14.0258 2.00000
73 -13.9874 2.00000
74 -13.9707 2.00000
75 -13.9297 2.00000
76 -13.8722 2.00000
77 -13.7183 2.00000
78 -13.6609 2.00000
79 -13.4969 2.00000
80 -13.3934 2.00000
81 -13.0470 2.00000
82 -12.9233 2.00000
83 -12.8927 2.00000
84 -12.7872 2.00000
85 -12.6640 2.00000
86 -12.5675 2.00000
87 -12.5515 2.00000
88 -12.5113 2.00000
89 -12.4494 2.00000
90 -12.2898 2.00000
91 -12.1771 2.00000
92 -12.0064 2.00000
93 -11.9671 2.00000
94 -11.7434 2.00000
95 -11.7033 2.00000
96 -11.6231 2.00000
97 -11.4676 2.00000
98 -11.4523 2.00000
99 -11.3328 2.00000
100 -11.2063 2.00000
101 -11.1676 2.00000
102 -11.0746 2.00000
103 -11.0452 2.00000
104 -10.9945 2.00000
105 -10.9727 2.00000
106 -10.8994 2.00000
107 -10.8344 2.00000
108 -10.6949 2.00000
109 -10.6520 2.00000
110 -10.5742 2.00000
111 -10.5515 2.00000
112 -10.5305 2.00000
113 -10.4223 2.00000
114 -10.3788 2.00000
115 -10.3347 2.00000
116 -10.2747 2.00000
117 -10.2685 2.00000
118 -10.2056 2.00000
119 -10.1887 2.00000
120 -10.1052 2.00000
121 -10.0615 2.00000
122 -10.0074 2.00000
123 -9.9239 2.00000
124 -9.8051 2.00000
125 -9.7130 2.00000
126 -9.5744 2.00000
127 -9.4762 2.00000
128 -9.4194 2.00000
129 -9.3334 2.00000
130 -9.2222 2.00000
131 -9.1746 2.00000
132 -9.1188 2.00000
133 -9.0946 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3806.73876 112.44475 -2903.55353 -177.30445 2271.23595 1136.70734
Hartree 6018.85246 9683.45519 6558.99623 -307.26579 1162.74275 218.01573
E(xc) -2772.51811 -2774.31410 -2771.87051 1.02668 5.80148 4.91504
Local -10845.04209-18518.47071-12341.08419 511.97226 -3362.75002 -1274.80158
n-local -1259.76251 -1258.59407 -1257.88608 -8.20435 0.13128 -5.25311
augment 137.09398 139.33367 140.85807 -0.37287 2.28445 0.25215
Kinetic 11611.92768 11703.48213 11658.88942 -17.78141 -81.46740 -75.19078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3729650 -16.8487476 -19.8362149 2.0700761 -2.0215084 4.6447776
in kB -13.2869247 -10.9884860 -12.9368648 1.3500708 -1.3183957 3.0292503
external PRESSURE = -12.4040918 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.654E+02 0.124E+02 -.879E+01 -.709E+02 -.126E+02 0.103E+02 0.557E+01 0.257E+00 -.155E+01 -.627E-03 -.965E-04 0.147E-02
-.624E+02 -.317E+02 -.496E+02 0.664E+02 0.334E+02 0.535E+02 -.405E+01 -.164E+01 -.382E+01 0.423E-03 -.943E-04 0.475E-03
-.710E+02 -.816E+01 -.315E+02 0.768E+02 0.793E+01 0.301E+02 -.575E+01 0.226E+00 0.134E+01 0.675E-03 0.551E-03 0.791E-03
0.119E+02 -.730E+01 0.423E+02 -.112E+02 0.761E+01 -.482E+02 -.710E+00 -.311E+00 0.589E+01 0.676E-03 -.344E-03 0.113E-03
0.485E+02 -.342E+02 0.472E+02 -.523E+02 0.370E+02 -.505E+02 0.386E+01 -.285E+01 0.329E+01 -.361E-03 -.172E-03 -.429E-04
-.205E+01 0.149E+02 -.595E+02 0.162E+01 -.147E+02 0.652E+02 0.430E+00 -.202E+00 -.568E+01 -.393E-03 -.109E-04 0.114E-03
-.378E+02 0.285E+02 -.380E+02 0.418E+02 -.312E+02 0.412E+02 -.399E+01 0.267E+01 -.317E+01 -.110E-02 0.358E-03 0.120E-02
-.403E+02 -.251E+02 -.986E+01 0.450E+02 0.287E+02 0.995E+01 -.472E+01 -.360E+01 -.931E-01 -.337E-03 -.117E-03 0.990E-04
0.554E+02 0.318E+02 0.184E+02 -.603E+02 -.352E+02 -.185E+02 0.486E+01 0.337E+01 0.960E-01 0.979E-04 0.249E-04 0.241E-03
0.415E+02 0.310E+02 0.384E+02 -.447E+02 -.355E+02 -.408E+02 0.323E+01 0.445E+01 0.242E+01 0.409E-03 -.323E-03 0.374E-04
0.480E+02 0.298E+02 0.108E+02 -.539E+02 -.298E+02 -.117E+02 0.588E+01 0.301E-01 0.832E+00 0.411E-03 0.115E-03 0.204E-03
-.456E+02 -.330E+02 -.481E+02 0.484E+02 0.372E+02 0.508E+02 -.282E+01 -.425E+01 -.280E+01 0.111E-03 -.378E-03 0.430E-03
-.678E+02 -.656E+01 -.526E+02 0.735E+02 0.588E+01 0.542E+02 -.575E+01 0.679E+00 -.156E+01 -.263E-03 0.404E-03 0.485E-03
0.645E+01 -.260E+02 -.576E+02 -.815E+01 0.276E+02 0.628E+02 0.171E+01 -.166E+01 -.517E+01 0.111E-03 0.825E-04 -.123E-02
0.735E+02 0.114E+02 -.240E+00 -.792E+02 -.122E+02 0.138E+01 0.573E+01 0.789E+00 -.114E+01 0.234E-03 0.380E-03 -.611E-03
-.338E+02 -.269E+02 0.655E+02 0.353E+02 0.294E+02 -.707E+02 -.152E+01 -.247E+01 0.517E+01 -.178E-04 0.279E-04 0.156E-03
-.413E+02 -.186E+02 0.140E+02 0.471E+02 0.196E+02 -.150E+02 -.576E+01 -.110E+01 0.989E+00 0.161E-03 0.491E-03 0.226E-03
-.407E+02 0.220E+02 0.638E+02 0.430E+02 -.234E+02 -.690E+02 -.232E+01 0.138E+01 0.525E+01 -.163E-04 0.337E-03 0.385E-03
0.241E+02 -.180E+02 -.574E+02 -.265E+02 0.194E+02 0.626E+02 0.242E+01 -.138E+01 -.522E+01 -.263E-03 -.446E-03 -.219E-03
0.229E+02 0.501E+02 0.551E+02 -.229E+02 -.552E+02 -.581E+02 0.591E-01 0.506E+01 0.299E+01 -.351E-03 0.574E-04 0.217E-03
0.379E+02 0.216E+02 0.618E+02 -.414E+02 -.223E+02 -.664E+02 0.350E+01 0.634E+00 0.465E+01 -.602E-03 0.724E-03 0.522E-03
0.121E+00 -.465E+02 -.372E+02 -.239E+00 0.515E+02 0.401E+02 0.124E+00 -.507E+01 -.292E+01 -.642E-03 -.227E-03 -.594E-03
-.273E+02 -.342E+02 -.470E+02 0.306E+02 0.347E+02 0.518E+02 -.330E+01 -.506E+00 -.480E+01 -.490E-03 0.294E-03 -.142E-03
0.380E+02 -.161E+02 -.446E+02 -.400E+02 0.175E+02 0.499E+02 0.207E+01 -.137E+01 -.534E+01 0.530E-03 -.974E-03 -.826E-03
0.441E+02 -.295E+02 -.178E+02 -.489E+02 0.326E+02 0.182E+02 0.481E+01 -.311E+01 -.448E+00 0.721E-03 -.422E-03 -.170E-03
-.144E+02 0.258E+02 0.251E+02 0.166E+02 -.273E+02 -.301E+02 -.222E+01 0.150E+01 0.508E+01 -.220E-03 0.407E-03 0.373E-03
-.398E+02 0.359E+02 0.209E+02 0.447E+02 -.388E+02 -.214E+02 -.495E+01 0.293E+01 0.470E+00 -.127E-02 0.626E-03 0.112E-02
0.556E+02 0.262E+01 0.318E+02 -.611E+02 -.447E+01 -.361E+02 0.553E+01 0.185E+01 0.435E+01 0.312E-03 0.175E-03 -.200E-03
0.998E+01 -.183E+02 0.175E+02 -.129E+02 0.201E+02 -.224E+02 0.291E+01 -.182E+01 0.486E+01 0.111E-02 -.459E-03 0.808E-03
-----------------------------------------------------------------------------------------------
0.915E+01 0.456E+01 0.605E+02 -.398E-12 0.121E-11 -.711E-14 -.916E+01 -.460E+01 -.605E+02 -.688E-02 0.192E-02 0.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61031 5.98811 11.93385 -0.025107 -0.026962 -0.006295
0.30145 6.68745 12.53756 -0.002493 0.002553 -0.000888
0.39112 7.96139 11.95783 -0.000041 -0.009698 0.002681
12.78644 8.07596 10.92293 -0.017086 -0.005539 -0.011366
1.31286 8.90513 12.39502 0.018472 0.003740 0.012735
2.11892 8.49117 13.44933 0.004617 0.001299 -0.001529
2.04131 7.20916 0.47396 0.009706 -0.002300 0.004833
1.13728 6.25480 0.02325 0.011627 0.006598 0.011769
2.88649 7.17987 1.69532 -0.004926 0.000642 -0.000549
3.00973 9.32224 0.75583 0.000354 0.011406 -0.003552
3.64897 9.07605 3.12610 0.000172 0.007060 0.020177
4.58593 10.09745 3.26682 -0.003284 -0.004153 0.004867
4.67697 10.80651 4.46599 -0.000868 0.000375 0.009634
3.82433 10.47519 5.51733 -0.000793 -0.005116 -0.000244
2.89413 9.43558 5.38550 0.011226 0.005926 -0.009837
2.80655 8.73787 4.19438 -0.004032 -0.001933 0.004749
4.47053 12.27517 7.04453 -0.005139 -0.007644 -0.002451
5.85872 12.37784 7.08134 -0.000714 -0.001520 0.000060
6.43852 0.03271 7.66531 0.000533 0.003691 -0.003818
5.62767 1.03844 8.19401 0.000717 0.000874 0.012643
4.23524 0.94175 8.11556 -0.000281 0.000901 -0.002042
3.66239 13.29384 7.53744 -0.006066 0.001962 0.002041
7.17654 2.06066 9.89892 -0.006793 -0.006621 0.000886
7.29684 3.43083 10.46862 0.003119 0.005719 0.011284
6.34145 4.24641 9.85416 0.005645 0.006338 0.006591
5.65723 3.45013 8.81251 0.014639 -0.010676 0.008019
6.13978 5.57792 10.20549 -0.000236 0.009045 -0.005038
7.01221 6.05970 11.17398 -0.004354 -0.006093 -0.012059
7.98779 5.25183 11.76389 -0.008194 -0.004465 -0.008574
8.15416 3.90626 11.45523 0.005011 0.000989 0.007329
8.84004 6.10459 12.62051 -0.007918 -0.000912 -0.009782
7.20632 7.45281 11.65767 0.007795 0.004822 -0.001478
9.26571 8.56342 12.61345 0.006612 -0.000468 -0.007670
10.26204 8.50520 0.05642 -0.006997 -0.006267 0.004698
11.25048 9.47924 0.09577 0.007093 -0.007089 0.011970
11.22771 10.53576 12.72753 0.001935 0.001648 0.002494
10.20158 10.63694 11.78782 0.006385 0.004083 -0.005418
9.22285 9.65001 11.72463 0.002485 -0.003708 -0.003024
12.58095 11.97270 0.45449 -0.001215 0.003159 0.006132
0.44911 12.10513 0.83419 0.003805 0.001429 0.004514
0.76416 12.50257 2.14022 0.021439 -0.004172 -0.002988
13.20345 12.80141 3.03183 -0.001779 -0.001426 -0.018008
11.87093 12.77521 2.59771 -0.003105 -0.000114 -0.003299
11.55481 12.34812 1.32400 0.000639 0.007641 0.000857
12.54641 12.32614 5.32622 0.003832 0.000648 0.008171
12.60270 13.03919 6.60759 0.004418 0.001118 0.005858
0.18783 0.48605 6.54251 0.008067 -0.001959 -0.006975
0.67145 0.53695 5.11739 -0.011220 -0.009635 0.018394
0.61171 1.17266 7.67774 0.002852 -0.003938 -0.005624
13.31596 0.96743 8.82922 -0.004827 -0.007712 -0.006110
12.15165 0.20413 8.80610 -0.003091 -0.003072 -0.002863
11.78284 12.89524 7.71543 -0.001989 0.005626 0.010041
11.45882 0.30802 10.10333 -0.006440 -0.007866 -0.023851
0.04837 1.49299 10.24416 -0.005472 -0.009420 0.015954
11.92240 1.47290 12.26304 0.002934 0.004475 0.022330
10.57324 1.48347 12.66389 -0.015977 -0.000194 -0.003070
10.20760 1.92827 0.39628 -0.003685 -0.005177 -0.015492
11.17663 2.39380 1.28677 0.001984 0.000933 -0.009591
12.52243 2.35793 0.91145 0.000580 -0.003765 -0.018375
12.89484 1.89137 13.19069 0.013920 0.001198 0.001944
9.78323 3.38655 3.05861 -0.005681 0.000808 0.002308
8.82930 4.03598 2.26797 -0.012726 0.004951 -0.015758
7.76780 4.71833 2.87072 -0.009500 0.001515 -0.009488
7.64475 4.75698 4.25823 -0.002708 0.000940 0.002545
8.59507 4.09210 5.04650 0.002601 -0.005009 0.003196
9.65144 3.40799 4.45616 0.010940 -0.008607 0.014021
5.40955 5.37640 5.43608 -0.010727 -0.005982 0.000460
5.13406 6.51583 6.38668 -0.006452 0.001276 0.001851
6.24311 7.36999 6.37729 -0.008665 0.004722 0.001373
7.18506 6.88463 5.34637 0.004059 -0.001254 -0.005688
6.38921 8.45074 7.24398 0.000366 0.005888 0.003852
5.31988 8.65877 8.10346 0.000914 0.004510 0.001669
4.16568 7.87364 8.06439 0.014311 -0.006321 -0.009241
4.04083 6.76985 7.21701 -0.006023 -0.010546 -0.006455
3.16604 8.49574 8.97922 -0.010691 0.000790 0.005252
5.12274 9.75797 9.07960 0.002596 -0.007553 -0.005578
3.06039 10.78456 10.05610 0.004222 0.002854 0.006754
1.69630 10.93900 9.78739 -0.007306 0.005370 -0.001863
1.02800 12.10913 10.13901 -0.003601 -0.001940 -0.000564
1.73241 13.18894 10.67895 -0.000475 0.002780 0.002168
3.06164 12.98982 11.06862 -0.004703 -0.001988 -0.002513
3.71838 11.79223 10.78314 0.003233 0.001177 -0.000107
1.49789 3.64238 10.09177 0.015631 -0.009362 0.040093
0.09603 3.06760 10.24747 0.005475 0.015562 -0.013157
12.57072 3.59595 9.25979 0.004048 -0.002777 0.009368
12.96826 4.30886 8.18037 0.002806 -0.007370 0.013730
0.90676 4.52992 7.89970 -0.019065 -0.010723 0.021227
1.86273 4.18582 8.79214 0.021795 -0.005196 0.012029
11.08420 5.88092 7.97361 0.000870 0.010811 -0.013888
10.87352 7.00172 7.05164 -0.000236 -0.004521 -0.017623
11.51594 6.71085 5.83876 -0.002132 0.004138 0.005393
12.30198 5.46585 6.03079 0.020586 -0.006636 -0.033936
11.38952 7.53207 4.72019 -0.000177 -0.009681 0.010691
10.63195 8.68011 4.93059 -0.001939 -0.007591 0.019551
10.10900 9.01589 6.18167 0.006111 -0.007852 0.007826
10.18740 8.18408 7.28652 0.008946 -0.008321 0.001867
9.33251 10.26324 6.05424 0.003945 0.001563 -0.020309
10.10016 9.66213 3.94882 -0.008985 0.010577 0.029968
8.61469 11.69378 4.16985 0.005868 -0.010922 0.017160
7.82322 11.58152 3.02276 0.005107 -0.002057 0.000442
7.03238 12.65211 2.60472 -0.001218 -0.001151 -0.008836
7.03426 0.36937 3.34928 0.003694 0.012021 0.013451
7.86731 0.49473 4.46629 0.010022 0.014477 0.018973
8.65781 12.90536 4.87295 0.002821 0.003018 0.004039
5.58684 1.72790 1.95183 -0.006125 0.007677 -0.003087
4.39966 2.45789 2.05980 0.008395 -0.000299 0.006756
3.75614 2.86798 0.89503 -0.025995 0.016739 0.025662
4.27627 2.54574 13.17613 -0.005129 0.008563 0.003665
5.46013 1.81367 13.09285 0.012163 -0.012979 -0.000748
6.13400 1.41082 0.70664 0.008148 -0.006390 0.015382
12.07346 6.87955 11.01479 -0.002638 0.004420 -0.009392
3.38455 8.49911 1.85350 0.000159 -0.004440 -0.010913
6.18615 2.14828 8.88562 -0.004741 -0.002675 -0.007032
8.40682 7.44287 12.41381 0.008549 0.013039 0.002464
13.38076 13.01972 4.43038 0.006584 0.005395 0.004052
12.28248 1.05392 10.94628 0.000140 0.011155 0.004945
6.72096 5.63088 4.92641 0.021268 -0.011532 -0.023556
3.76621 9.66392 9.51576 -0.004955 -0.003256 0.001966
12.04868 5.04127 7.37905 -0.010562 0.001193 0.003484
9.30849 10.57429 4.69094 -0.020328 0.022874 -0.016630
3.78892 11.10213 6.73852 0.008721 0.003447 0.006338
12.18601 4.86511 12.17712 0.005914 0.015445 -0.003538
12.54519 8.98250 10.13807 -0.002916 -0.013287 0.004879
3.08391 6.24961 2.46221 -0.001443 0.014519 -0.001198
3.31883 10.49499 0.61335 0.000662 -0.016526 0.009274
12.25644 11.48116 12.73402 0.016321 0.009475 -0.004125
7.75422 1.04450 10.24406 0.001891 -0.006575 0.010831
4.80634 3.82767 8.01862 -0.003711 0.003182 -0.008594
9.75370 5.74161 13.34377 0.010165 0.004046 -0.001886
6.49536 8.42345 11.44473 0.008873 0.007370 -0.008777
10.92642 2.76813 2.60070 0.006333 0.004456 0.010144
11.93402 11.29446 5.08553 -0.004809 -0.009296 -0.003971
1.50527 1.26897 4.61723 0.008107 0.001102 -0.012737
10.35054 13.31257 10.35401 -0.000959 -0.000566 0.005574
2.26443 3.70822 11.06019 -0.013494 -0.000596 -0.052132
1.23429 1.00950 10.88026 -0.000155 -0.007435 0.005805
4.70817 4.42985 5.14533 0.012586 0.000858 -0.004282
8.17607 7.44944 4.90417 0.001135 -0.011640 -0.005429
2.02967 8.09232 9.19840 -0.004172 -0.005493 -0.002012
5.93566 10.59740 9.42002 -0.006108 0.004938 -0.004690
6.21106 1.44383 3.15314 -0.005483 -0.001313 -0.007718
10.53642 5.68234 9.05671 0.005253 -0.008744 -0.005138
13.05096 4.89730 5.25514 -0.025352 0.015228 0.010429
8.77694 10.88335 6.95750 -0.007952 0.004234 0.014754
10.24519 9.67914 2.74158 -0.003649 0.001237 -0.007549
1.35925 9.91110 11.98346 -0.002248 0.001264 0.000548
1.04247 5.26854 0.47805 -0.007677 -0.001911 0.003174
5.21989 10.36654 2.42501 0.010344 0.006686 -0.000627
5.39241 11.62056 4.56119 0.005277 0.022678 0.004368
2.22128 9.21284 6.21396 -0.005823 0.014710 0.003573
2.06542 7.94720 4.07965 -0.005338 0.003294 0.007661
6.50419 11.57510 6.73146 -0.003583 0.003111 0.003497
7.52165 0.08683 7.75864 0.012696 0.005691 0.000666
3.60969 1.71963 8.54706 -0.001715 0.004588 0.001016
2.58470 13.15059 7.52896 0.005453 0.002292 0.000148
5.38073 6.19844 9.73090 0.013317 -0.001243 0.002282
8.92906 3.29590 11.91956 -0.006889 0.002168 0.001736
10.28074 7.69369 0.77558 -0.001861 -0.000345 0.007749
12.02087 9.43321 0.86372 -0.000533 -0.000507 0.010087
10.16357 11.48396 11.10558 0.007568 0.004395 0.001344
8.42864 9.73666 10.98383 0.007191 0.001293 -0.002563
1.25079 11.85055 0.14047 -0.013609 -0.007153 0.001506
1.80638 12.53761 2.46008 -0.006790 -0.001893 -0.003674
11.07183 13.06707 3.27825 -0.007768 0.004214 -0.001166
10.51591 12.28305 1.00436 -0.004268 -0.007385 -0.002614
1.47853 1.83113 7.64418 -0.002303 0.000616 0.009328
10.92063 12.22645 7.74800 -0.000824 0.007361 -0.001341
9.80654 1.10820 11.98801 -0.000511 0.006191 0.007228
9.15945 1.88544 0.69023 -0.011211 0.009472 0.004128
13.28520 2.67041 1.62680 -0.017510 0.007141 0.004653
0.48250 1.85485 12.93540 -0.003319 -0.001253 0.010599
8.95062 4.07550 1.18878 -0.005653 0.000722 -0.005954
7.04800 5.25556 2.25210 -0.011572 0.006123 -0.012314
8.51275 4.13425 6.13540 0.005390 -0.001901 -0.012584
10.40293 2.90190 5.06443 0.002534 0.000756 -0.010137
7.26316 9.10208 7.25247 -0.007163 -0.002288 -0.002291
3.14485 6.15292 7.20033 0.006121 -0.001034 -0.005330
1.12060 10.13748 9.33235 -0.006704 -0.002753 -0.007747
13.42924 12.13307 9.97877 -0.002454 0.000905 -0.004351
3.59116 0.31906 11.58730 -0.004193 -0.000751 -0.006959
4.75762 11.67102 11.07736 -0.006746 0.002385 -0.006167
13.23507 3.36897 11.25667 0.009252 -0.002334 0.003812
11.51377 3.43215 9.46550 -0.002177 -0.000680 0.002929
1.17871 5.00472 6.95738 0.006080 0.009398 -0.017701
2.91545 4.40034 8.61211 -0.000463 -0.007588 -0.006130
11.82144 7.27764 3.75178 -0.000380 -0.001331 -0.001629
9.73503 8.43026 8.24737 -0.001024 0.010683 0.003616
7.80097 10.64176 2.47323 -0.000192 -0.023196 -0.019551
6.38208 12.53617 1.73890 -0.000098 -0.002801 0.004329
7.85038 1.43364 5.01689 0.005417 -0.016796 0.001914
9.28125 13.00201 5.75971 0.003100 -0.008767 -0.008603
4.01519 2.70785 3.05030 0.006351 0.002702 -0.016218
2.83908 3.45420 0.97516 0.002014 -0.004022 -0.002981
5.87907 1.53819 12.12484 -0.009102 -0.004660 -0.006608
7.07049 0.86061 0.62925 0.008409 -0.004604 -0.009665
11.29518 6.62475 10.39714 0.011489 0.001928 0.014973
3.75535 2.87041 12.27776 -0.013435 0.004204 -0.011279
-----------------------------------------------------------------------------------
total drift: -0.017146 -0.036776 0.039524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6199379587 eV
energy without entropy= -1428.6703185540 energy(sigma->0) = -1428.63673149
d Force = 0.1340646E-03[ 0.199E-04, 0.248E-03] d Energy = 0.1405707E-03-0.651E-05
d Force =-0.1085944E+01[-0.109E+01,-0.109E+01] d Ewald =-0.1085944E+01 0.850E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3439517E-03 (-0.7723249E-02)
number of electron 692.0000057 magnetization
augmentation part 29.5065765 magnetization
free energy = -0.142862029134E+04 energy without entropy= -0.142867058470E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1224321E-03 (-0.1595778E-03)
number of electron 692.0000057 magnetization
augmentation part 29.5064636 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
1.0130
free energy = -0.142862041377E+04 energy without entropy= -0.142867071740E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.9779178E-05 (-0.4725462E-05)
number of electron 692.0000057 magnetization
augmentation part 29.5064636 magnetization
free energy = -0.142862040399E+04 energy without entropy= -0.142867067045E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.3062 7 -55.3221 8 -55.2076 9 -57.2467 10 -57.2668
11 -55.3527 12 -54.4367 13 -54.3195 14 -55.8701 15 -54.3727
16 -54.4874 17 -55.6862 18 -54.2628 19 -54.3648 20 -55.4093
21 -54.4184 22 -54.2554 23 -57.4301 24 -55.5421 25 -55.5400
26 -57.4757 27 -55.4431 28 -55.5487 29 -55.5145 30 -55.3619
31 -57.4111 32 -57.4578 33 -55.3356 34 -54.1361 35 -54.0878
36 -55.4524 37 -53.9011 38 -54.1617 39 -55.5945 40 -54.1595
41 -54.3253 42 -55.2761 43 -54.2833 44 -54.1455 45 -57.3211
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51 -55.2670 52 -55.2125 53 -56.9548 54 -57.5103 55 -55.3868
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131 -77.3041 132 -76.1004 133 -75.9502 134 -75.5356 135 -75.7647
136 -77.1955 137 -75.8658 138 -76.0289 139 -76.0168 140 -75.8875
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151 -37.7629 152 -37.4815 153 -37.5149 154 -37.7545 155 -37.6527
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161 -37.2953 162 -37.3406 163 -37.4338 164 -37.5880 165 -37.4531
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171 -37.4419 172 -37.6315 173 -37.7327 174 -38.0381 175 -37.8674
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181 -37.2082 182 -37.8798 183 -38.1213 184 -38.1974 185 -37.7535
186 -38.3368 187 -38.3757 188 -37.7186 189 -37.7651 190 -37.6083
191 -37.8239 192 -36.9065 193 -37.0679 194 -37.3561 195 -37.5984
196 -39.8423 197 -36.8412
E-fermi : -0.4130 XC(G=0): -7.3475 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.450 -0.031 -0.312 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3807.01534 112.84416 -2902.76717 -176.72337 2271.36052 1136.81615
Hartree 6018.90766 9683.62013 6559.67647 -306.87464 1162.90261 217.85491
E(xc) -2772.52725 -2774.32015 -2771.87673 1.02698 5.80110 4.91619
Local -10844.87151-18518.97179-12342.53596 511.02623 -3363.04810 -1274.68509
n-local -1259.76483 -1258.60596 -1257.90726 -8.20872 0.12495 -5.25679
augment 137.09447 139.33343 140.85805 -0.37297 2.28414 0.25205
Kinetic 11611.97899 11703.47465 11658.97965 -17.75622 -81.44530 -75.23188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3834107 -16.8111563 -19.7585631 2.1172950 -2.0200835 4.6655493
in kB -13.2937372 -10.9639696 -12.8862215 1.3808662 -1.3174664 3.0427973
external PRESSURE = -12.3813094 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.483E+02 -.130E+02 -.770E+02 0.519E+02 0.141E+02 0.792E+02 -.354E+01 -.114E+01 -.228E+01 0.583E-03 -.986E-04 -.892E-03
-.559E+02 0.705E+02 -.962E+02 0.564E+02 -.711E+02 0.968E+02 -.517E+00 0.646E+00 -.582E+00 0.229E-02 -.291E-02 -.366E-03
-.526E+02 -.258E+02 -.191E+02 0.532E+02 0.269E+02 0.189E+02 -.604E+00 -.106E+01 0.212E+00 0.219E-02 0.772E-03 -.168E-02
-.291E+02 -.374E+01 -.438E+01 0.326E+02 0.457E+01 0.702E+01 -.355E+01 -.838E+00 -.264E+01 0.155E-02 -.470E-03 -.539E-03
-.559E+02 -.771E+02 -.379E+01 0.561E+02 0.805E+02 0.212E+01 -.174E+00 -.338E+01 0.168E+01 0.186E-02 -.392E-03 -.851E-03
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-----------------------------------------------------------------------------------------------
0.923E+01 0.450E+01 0.605E+02 0.136E-11 0.647E-12 -.391E-13 -.923E+01 -.453E+01 -.605E+02 -.105E-01 -.143E-01 0.415E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61030 5.98781 11.93394 -0.012049 -0.005542 -0.007314
0.30145 6.68750 12.53771 0.001034 -0.004766 0.005704
0.39111 7.96127 11.95795 0.005076 -0.004096 0.003936
12.78641 8.07577 10.92293 -0.010313 -0.007624 -0.003522
1.31307 8.90503 12.39521 0.012098 -0.001823 0.009818
2.11906 8.49110 13.44951 0.005599 0.003628 -0.001768
2.04150 7.20915 0.47431 0.007454 -0.002404 0.002612
1.13735 6.25491 0.02362 0.009137 0.006589 0.009311
2.88659 7.18001 1.69574 -0.007319 0.002894 -0.002571
3.00979 9.32238 0.75593 -0.003309 -0.002865 -0.001217
3.64899 9.07636 3.12654 -0.003741 -0.002642 0.003835
4.58596 10.09764 3.26705 -0.000705 -0.002397 0.000832
4.67707 10.80678 4.46610 0.003199 0.003006 0.007607
3.82447 10.47525 5.51725 0.003764 0.004274 0.005198
2.89422 9.43594 5.38527 0.000789 0.004146 0.008192
2.80635 8.73806 4.19452 -0.005049 -0.003923 0.001042
4.47057 12.27525 7.04459 -0.000113 -0.000025 -0.002765
5.85885 12.37808 7.08128 -0.005525 -0.001067 0.001720
6.43865 0.03286 7.66537 0.003449 0.002650 -0.002538
5.62782 1.03843 8.19432 -0.003252 -0.002065 0.007895
4.23538 0.94185 8.11567 -0.005024 0.002689 -0.000466
3.66239 13.29411 7.53738 -0.001481 -0.004610 0.000994
7.17634 2.06055 9.89931 -0.003463 -0.006040 0.002831
7.29672 3.43086 10.46888 0.004200 0.001431 0.010470
6.34155 4.24643 9.85414 0.003958 0.003432 0.004451
5.65742 3.44989 8.81249 0.004515 -0.000791 0.000700
6.13997 5.57803 10.20520 0.003652 0.005560 -0.002693
7.01240 6.05972 11.17367 -0.004492 0.000641 -0.009609
7.98780 5.25179 11.76377 -0.005439 0.003203 -0.003437
8.15412 3.90628 11.45546 -0.000617 0.000341 0.002603
8.84012 6.10466 12.62036 -0.001993 0.001028 -0.006651
7.20667 7.45306 11.65729 0.007095 0.004956 -0.002434
9.26618 8.56348 12.61324 -0.000277 -0.005645 -0.006711
10.26194 8.50515 0.05660 0.001479 0.000019 0.005727
11.25047 9.47927 0.09625 0.002613 -0.009960 0.009422
11.22794 10.53569 12.72788 0.006712 0.005450 0.004178
10.20203 10.63694 11.78803 0.005483 0.002037 -0.005901
9.22335 9.64991 11.72447 0.006771 0.004161 -0.005909
12.58092 11.97301 0.45510 0.006489 -0.002184 0.000587
0.44919 12.10511 0.83483 -0.001851 0.004927 0.011520
0.76432 12.50267 2.14096 0.004624 -0.006739 -0.014871
13.20319 12.80157 3.03215 0.007181 -0.000830 -0.017316
11.87076 12.77538 2.59809 -0.005979 0.003023 0.003817
11.55476 12.34827 1.32450 -0.008195 0.006532 -0.006153
12.54636 12.32616 5.32633 -0.002071 -0.004669 0.010747
12.60273 13.03928 6.60762 -0.003609 -0.002738 0.013268
0.18785 0.48597 6.54242 0.010994 0.003123 0.006032
0.67142 0.53665 5.11760 -0.000325 0.001993 0.009957
0.61176 1.17260 7.67785 -0.004040 -0.008329 -0.004855
13.31578 0.96734 8.82937 0.005969 -0.002453 -0.013128
12.15151 0.20428 8.80616 -0.005412 -0.005518 -0.005213
11.78269 12.89550 7.71560 0.003116 0.003767 -0.001366
11.45866 0.30801 10.10310 -0.005539 -0.003851 -0.014088
0.04826 1.49293 10.24431 -0.005417 -0.011191 0.009247
11.92225 1.47270 12.26305 -0.002370 0.002691 0.014863
10.57280 1.48333 12.66351 0.001257 0.003560 0.002138
10.20727 1.92836 0.39579 -0.009518 -0.006703 -0.015661
11.17643 2.39383 1.28612 0.002670 0.002061 -0.007523
12.52224 2.35793 0.91080 -0.000297 -0.002734 -0.010049
12.89487 1.89118 13.19027 0.009188 0.003250 0.006690
9.78302 3.38666 3.05806 -0.006096 0.001211 -0.002895
8.82882 4.03613 2.26751 -0.007991 0.001472 -0.008395
7.76747 4.71844 2.87043 -0.011543 0.003683 -0.010742
7.64467 4.75702 4.25790 0.006896 -0.007180 0.007092
8.59522 4.09198 5.04607 0.003361 -0.004333 -0.005368
9.65157 3.40790 4.45556 0.004240 -0.004037 0.013498
5.40954 5.37618 5.43598 -0.000468 -0.001426 -0.002131
5.13399 6.51571 6.38655 -0.005180 -0.000818 -0.000471
6.24300 7.36995 6.37712 -0.004825 0.005520 0.001380
7.18512 6.88446 5.34623 0.007083 -0.001551 -0.008362
6.38914 8.45077 7.24385 -0.007215 -0.000687 0.002068
5.31967 8.65869 8.10333 0.008198 0.005781 -0.001645
4.16563 7.87355 8.06417 0.006957 -0.009885 -0.007598
4.04074 6.76962 7.21681 0.000536 -0.001968 -0.003826
3.16586 8.49564 8.97918 -0.007808 -0.003300 0.001327
5.12251 9.75794 9.07936 0.002785 -0.005775 -0.004374
3.06023 10.78430 10.05587 0.000915 0.006248 0.007929
1.69607 10.93890 9.78714 -0.004927 0.002351 -0.002883
1.02786 12.10901 10.13871 -0.004285 -0.000327 0.000676
1.73227 13.18880 10.67877 -0.000318 0.001407 0.001296
3.06153 12.98962 11.06825 -0.003502 -0.001480 -0.001205
3.71828 11.79196 10.78277 -0.001454 0.005502 0.000627
1.49817 3.64214 10.09183 0.005008 -0.008827 0.005317
0.09624 3.06750 10.24695 0.002846 0.016038 0.013833
12.57086 3.59606 9.25983 -0.004758 -0.009277 0.015634
12.96854 4.30889 8.18067 -0.008512 0.000323 0.002657
0.90671 4.52993 7.89982 -0.007445 -0.004472 0.005200
1.86287 4.18549 8.79188 0.018211 -0.004207 0.014519
11.08418 5.88092 7.97381 0.008141 0.010750 -0.017001
10.87352 7.00181 7.05184 0.002087 -0.010730 -0.016247
11.51585 6.71095 5.83906 0.001313 0.001672 -0.000966
12.30209 5.46585 6.03055 0.003203 0.003481 -0.012479
11.38932 7.53207 4.72047 0.004040 -0.012525 0.002044
10.63185 8.68010 4.93074 -0.004347 -0.003109 0.019827
10.10898 9.01586 6.18177 0.005320 -0.001520 0.002832
10.18755 8.18415 7.28656 0.002157 -0.004781 0.010795
9.33252 10.26331 6.05415 -0.002979 0.004631 -0.006393
10.10000 9.66228 3.94916 -0.005736 0.007125 0.008553
8.61461 11.69339 4.16990 0.000356 0.011661 0.015620
7.82330 11.58148 3.02269 0.005786 -0.015489 -0.003732
7.03261 12.65205 2.60467 0.000805 0.006003 0.000016
7.03445 0.36940 3.34942 0.003543 0.007716 0.009191
7.86758 0.49475 4.46643 0.006517 0.004632 0.010662
8.65789 12.90518 4.87296 -0.000017 0.000288 0.000701
5.58703 1.72800 1.95182 -0.010295 0.007567 -0.000882
4.39977 2.45804 2.05993 0.008343 0.001384 0.000647
3.75574 2.86838 0.89533 -0.000411 0.000667 0.014674
4.27610 2.54587 13.17615 0.002406 0.001878 0.019976
5.46027 1.81334 13.09300 -0.010942 0.002533 0.002505
6.13415 1.41056 0.70675 0.013656 -0.007668 0.011542
12.07373 6.87947 11.01480 -0.003650 -0.003005 -0.004824
3.38468 8.49920 1.85361 0.003864 0.000326 -0.000350
6.18616 2.14814 8.88576 -0.001551 0.001046 -0.002227
8.40717 7.44310 12.41354 0.003269 0.004443 -0.000876
13.38076 13.01967 4.43064 0.002967 0.002402 0.001611
12.28238 1.05397 10.94625 -0.003411 0.007946 0.002339
6.72126 5.63065 4.92618 0.006380 -0.002229 -0.012343
3.76601 9.66371 9.51567 -0.003527 -0.002464 0.001575
12.04883 5.04127 7.37925 -0.011434 0.003574 0.000308
9.30823 10.57453 4.69085 -0.008481 0.002253 -0.003390
3.78932 11.10224 6.73857 0.003446 -0.002559 0.003965
12.18622 4.86505 12.17717 -0.001069 0.000353 -0.001605
12.54511 8.98221 10.13817 -0.004635 -0.005288 -0.001908
3.08361 6.24998 2.46296 0.000380 0.011109 0.000207
3.31866 10.49498 0.61355 0.004501 -0.003347 0.007162
12.25685 11.48122 12.73442 0.011379 0.007594 0.001664
7.75395 1.04440 10.24465 -0.000144 -0.004511 0.009139
4.80650 3.82762 8.01839 0.005891 -0.001797 -0.000368
9.75397 5.74185 13.34366 0.003691 0.003635 -0.006413
6.49586 8.42383 11.44413 0.010570 0.003130 -0.008534
10.92632 2.76833 2.60011 0.004389 0.004947 0.006997
11.93360 11.29456 5.08569 0.000064 -0.003522 -0.003353
1.50534 1.26878 4.61728 0.000793 -0.005581 -0.008051
10.35046 13.31250 10.35392 -0.001617 -0.000987 0.004306
2.26503 3.70787 11.05937 0.000134 -0.000424 -0.023951
1.23414 1.00929 10.88028 0.001110 -0.006891 0.006803
4.70852 4.42960 5.14499 0.006418 -0.003085 -0.003624
8.17619 7.44918 4.90394 -0.001051 -0.010362 -0.002645
2.02953 8.09214 9.19837 -0.004556 -0.005342 -0.001863
5.93528 10.59762 9.41958 -0.007187 0.002367 -0.005499
6.21115 1.44381 3.15315 -0.003545 -0.001617 -0.005659
10.53667 5.68257 9.05706 0.002739 -0.010714 -0.004433
13.05052 4.89741 5.25483 -0.013095 0.006030 -0.000363
8.77682 10.88317 6.95773 -0.003162 0.000764 0.005275
10.24505 9.67913 2.74170 -0.004894 0.001262 0.004535
1.35921 9.91088 11.98352 -0.000816 0.003951 0.000520
1.04250 5.26869 0.47859 -0.008063 -0.001147 0.002315
5.21969 10.36661 2.42495 0.009846 0.006473 0.001215
5.39245 11.62098 4.56127 0.003879 0.020693 0.004309
2.22133 9.21369 6.21413 -0.002293 0.014743 -0.002275
2.06496 7.94752 4.07987 -0.002714 0.005383 0.007155
6.50420 11.57535 6.73144 -0.001597 0.001199 0.002494
7.52184 0.08700 7.75904 0.010281 0.005145 -0.000598
3.60967 1.71965 8.54734 0.001199 0.002728 -0.000473
2.58477 13.15054 7.52878 0.004080 0.004118 0.000815
5.38121 6.19855 9.73054 0.009392 0.001685 -0.000211
8.92878 3.29600 11.91987 -0.002619 -0.001303 0.004240
10.28052 7.69366 0.77572 -0.002670 -0.001049 0.008590
12.02044 9.43312 0.86445 0.002329 0.000126 0.011969
10.16425 11.48400 11.10591 0.006944 0.005681 -0.000223
8.42950 9.73673 10.98339 0.005535 0.000178 -0.002975
1.25045 11.85017 0.14100 -0.009043 -0.007431 -0.000625
1.80616 12.53768 2.46103 0.002475 -0.001748 -0.000977
11.07173 13.06728 3.27889 -0.005372 0.002720 -0.004822
10.51579 12.28282 1.00473 -0.000708 -0.006323 -0.001235
1.47854 1.83108 7.64444 -0.001518 0.000900 0.009115
10.92049 12.22682 7.74812 -0.002667 0.005991 -0.001445
9.80667 1.10813 11.98739 -0.008062 0.003475 0.003297
9.15905 1.88561 0.68980 -0.008658 0.009967 0.003919
13.28453 2.67045 1.62668 -0.016186 0.006970 0.002245
0.48244 1.85471 12.93500 -0.000747 -0.001940 0.009694
8.94984 4.07574 1.18850 -0.004020 0.000508 -0.012961
7.04754 5.25597 2.25209 -0.009824 0.004284 -0.011905
8.51337 4.13406 6.13486 0.003410 -0.001025 -0.007987
10.40327 2.90181 5.06335 0.004379 -0.000572 -0.006849
7.26296 9.10206 7.25229 -0.003854 0.000312 -0.002025
3.14491 6.15287 7.20007 0.000274 -0.005218 -0.005041
1.12041 10.13737 9.33211 -0.007516 -0.003069 -0.007995
13.42912 12.13306 9.97846 -0.002853 0.000504 -0.004351
3.59104 0.31897 11.58685 -0.004369 -0.002211 -0.007450
4.75744 11.67088 11.07690 -0.003292 0.001727 -0.005136
13.23561 3.36887 11.25666 0.010243 -0.004409 -0.005720
11.51369 3.43216 9.46563 0.006217 0.000815 0.001240
1.17870 5.00479 6.95699 0.001790 0.003156 -0.004203
2.91542 4.39999 8.61157 0.003421 -0.007587 -0.006175
11.82124 7.27750 3.75184 -0.002977 0.000136 0.004936
9.73501 8.43044 8.24742 0.000824 0.009650 0.000923
7.80092 10.64136 2.47317 -0.000245 -0.014214 -0.015589
6.38235 12.53604 1.73914 -0.004891 -0.002806 -0.002510
7.85052 1.43339 5.01690 0.006299 -0.008742 0.007263
9.28115 13.00182 5.75971 0.005806 -0.009277 -0.005710
4.01566 2.70807 3.05048 0.005711 0.002551 -0.014332
2.83895 3.45435 0.97546 -0.007089 0.002091 -0.001669
5.87847 1.53800 12.12491 -0.003752 -0.007824 -0.012512
7.07087 0.86035 0.62910 0.001686 -0.001409 -0.007596
11.29560 6.62462 10.39736 0.004888 0.001017 0.009387
3.75491 2.87033 12.27789 -0.011908 0.003975 -0.012938
-----------------------------------------------------------------------------------
total drift: -0.012453 -0.042598 0.043183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6204039924 eV
energy without entropy= -1428.6706704550 energy(sigma->0) = -1428.63715948
d Force = 0.4656225E-03[ 0.319E-03, 0.612E-03] d Energy = 0.4660337E-03-0.411E-06
d Force =-0.9091962E+00[-0.909E+00,-0.909E+00] d Ewald =-0.9091963E+00 0.755E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000466 1 .order -0.000466 -0.000612 -0.000319
(g-gl).g = 0.198E-02 g.g = 0.224E-02 gl.gl = 0.294E-02
g(Force) = 0.224E-02 g(Stress)= 0.000E+00 ortho = 0.104E-03
gamma = 0.67490
trial = 0.26473
opt step = 0.55335 (harmonic = 0.55335) maximal distance =0.00197592
next E = -1428.620578 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3159282E-04 (-0.9163933E-02)
number of electron 692.0000058 magnetization
augmentation part 29.5069290 magnetization
free energy = -0.142862044536E+04 energy without entropy= -0.142867061744E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1441753E-03 (-0.1873490E-03)
number of electron 692.0000058 magnetization
augmentation part 29.5067696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0073
1.0073
free energy = -0.142862058954E+04 energy without entropy= -0.142867077250E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1141489E-04 (-0.5438250E-05)
number of electron 692.0000058 magnetization
augmentation part 29.5066979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
0.9597 1.9725
free energy = -0.142862057812E+04 energy without entropy= -0.142867071415E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1923036E-06 (-0.2505954E-05)
number of electron 692.0000058 magnetization
augmentation part 29.5066979 magnetization
free energy = -0.142862057793E+04 energy without entropy= -0.142867074527E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1514 2 -55.2392 3 -55.2563 4 -57.1700 5 -55.1027
6 -55.3056 7 -55.3218 8 -55.2072 9 -57.2464 10 -57.2667
11 -55.3538 12 -54.4378 13 -54.3206 14 -55.8711 15 -54.3742
16 -54.4888 17 -55.6870 18 -54.2630 19 -54.3650 20 -55.4094
21 -54.4188 22 -54.2558 23 -57.4308 24 -55.5422 25 -55.5402
26 -57.4761 27 -55.4429 28 -55.5490 29 -55.5146 30 -55.3615
31 -57.4109 32 -57.4580 33 -55.3338 34 -54.1346 35 -54.0859
36 -55.4500 37 -53.8998 38 -54.1606 39 -55.5924 40 -54.1585
41 -54.3243 42 -55.2745 43 -54.2826 44 -54.1444 45 -57.3210
46 -55.3441 47 -55.4253 48 -57.3146 49 -55.2946 50 -55.4979
51 -55.2662 52 -55.2122 53 -56.9543 54 -57.5099 55 -55.3857
56 -54.2176 57 -54.3081 58 -55.7183 59 -54.1935 60 -54.2864
61 -55.9976 62 -54.3988 63 -54.5736 64 -55.4219 65 -54.6800
66 -54.5225 67 -57.2368 68 -55.4062 69 -55.4037 70 -57.2935
71 -55.2435 72 -55.3475 73 -55.3942 74 -55.3265 75 -57.3323
76 -57.1819 77 -55.3158 78 -54.1772 79 -54.2336 80 -55.7601
81 -54.1484 82 -54.1979 83 -56.4636 84 -55.0439 85 -55.0399
86 -56.0520 87 -55.1936 88 -54.6321 89 -57.8858 90 -55.6127
91 -55.6187 92 -57.7296 93 -55.4274 94 -55.4557 95 -55.4352
96 -55.4128 97 -57.3593 98 -57.3104 99 -55.4673 100 -54.5588
101 -54.4504 102 -55.8833 103 -54.3295 104 -54.5373 105 -55.4884
106 -53.8172 107 -53.8771 108 -53.6835 109 -54.0049 110 -54.0726
111 -70.2701 112 -70.6238 113 -70.9148 114 -70.8773 115 -70.7056
116 -70.5736 117 -70.6074 118 -70.7028 119 -71.1998 120 -70.8111
121 -77.2572 122 -75.8461 123 -75.8162 124 -75.9482 125 -76.0052
126 -76.8744 127 -76.1025 128 -76.1946 129 -76.1504 130 -76.1604
131 -77.3047 132 -76.0995 133 -75.9486 134 -75.5354 135 -75.7678
136 -77.1966 137 -75.8668 138 -76.0281 139 -76.0163 140 -75.8886
141 -77.1606 142 -76.7075 143 -76.4544 144 -76.0738 145 -75.9990
146 -37.9613 147 -38.1168 148 -37.6264 149 -37.6371 150 -37.7519
151 -37.7645 152 -37.4823 153 -37.5143 154 -37.7535 155 -37.6535
156 -38.4146 157 -38.2225 158 -37.2936 159 -37.4221 160 -36.9714
161 -37.2961 162 -37.3418 163 -37.4363 164 -37.5861 165 -37.4514
166 -38.2937 167 -38.1231 168 -37.2551 169 -37.7272 170 -37.4173
171 -37.4438 172 -37.6321 173 -37.7310 174 -38.0397 175 -37.8689
176 -38.1827 177 -38.2751 178 -37.2747 179 -37.6862 180 -37.3813
181 -37.2099 182 -37.8784 183 -38.1199 184 -38.1931 185 -37.7531
186 -38.3349 187 -38.3736 188 -37.7154 189 -37.7677 190 -37.6114
191 -37.8244 192 -36.9068 193 -37.0718 194 -37.3587 195 -37.5972
196 -39.8439 197 -36.8419
E-fermi : -0.4125 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9970 2.00000
2 -22.6696 2.00000
3 -22.6459 2.00000
4 -22.6255 2.00000
5 -22.5990 2.00000
6 -22.5840 2.00000
7 -22.5753 2.00000
8 -22.5410 2.00000
9 -22.4747 2.00000
10 -22.4479 2.00000
11 -22.4027 2.00000
12 -22.3985 2.00000
13 -22.3537 2.00000
14 -22.2815 2.00000
15 -22.2267 2.00000
16 -22.1034 2.00000
17 -22.0883 2.00000
18 -21.9836 2.00000
19 -21.9348 2.00000
20 -21.8969 2.00000
21 -21.8828 2.00000
22 -21.8711 2.00000
23 -21.7982 2.00000
24 -21.7431 2.00000
25 -21.5036 2.00000
26 -20.2838 2.00000
27 -19.9513 2.00000
28 -19.8859 2.00000
29 -19.8815 2.00000
30 -19.7748 2.00000
31 -19.7324 2.00000
32 -19.7319 2.00000
33 -19.6953 2.00000
34 -19.6537 2.00000
35 -19.3837 2.00000
36 -18.1707 2.00000
37 -18.1032 2.00000
38 -17.9723 2.00000
39 -17.9335 2.00000
40 -17.7518 2.00000
41 -17.2903 2.00000
42 -17.1315 2.00000
43 -17.1153 2.00000
44 -16.9834 2.00000
45 -16.9069 2.00000
46 -16.8469 2.00000
47 -16.7659 2.00000
48 -16.6892 2.00000
49 -16.5932 2.00000
50 -16.4182 2.00000
51 -16.0282 2.00000
52 -15.9563 2.00000
53 -15.8623 2.00000
54 -15.7561 2.00000
55 -15.6220 2.00000
56 -15.3645 2.00000
57 -15.2798 2.00000
58 -15.2528 2.00000
59 -15.0700 2.00000
60 -15.0078 2.00000
61 -14.9887 2.00000
62 -14.7870 2.00000
63 -14.7582 2.00000
64 -14.7240 2.00000
65 -14.4250 2.00000
66 -14.3453 2.00000
67 -14.2869 2.00000
68 -14.2181 2.00000
69 -14.1987 2.00000
70 -14.1786 2.00000
71 -14.0861 2.00000
72 -14.0263 2.00000
73 -13.9874 2.00000
74 -13.9710 2.00000
75 -13.9290 2.00000
76 -13.8712 2.00000
77 -13.7176 2.00000
78 -13.6618 2.00000
79 -13.4966 2.00000
80 -13.3931 2.00000
81 -13.0465 2.00000
82 -12.9226 2.00000
83 -12.8907 2.00000
84 -12.7857 2.00000
85 -12.6638 2.00000
86 -12.5663 2.00000
87 -12.5502 2.00000
88 -12.5109 2.00000
89 -12.4498 2.00000
90 -12.2901 2.00000
91 -12.1761 2.00000
92 -12.0057 2.00000
93 -11.9665 2.00000
94 -11.7439 2.00000
95 -11.7022 2.00000
96 -11.6226 2.00000
97 -11.4681 2.00000
98 -11.4527 2.00000
99 -11.3334 2.00000
100 -11.2062 2.00000
101 -11.1681 2.00000
102 -11.0735 2.00000
103 -11.0447 2.00000
104 -10.9941 2.00000
105 -10.9738 2.00000
106 -10.8991 2.00000
107 -10.8346 2.00000
108 -10.6936 2.00000
109 -10.6518 2.00000
110 -10.5738 2.00000
111 -10.5507 2.00000
112 -10.5307 2.00000
113 -10.4226 2.00000
114 -10.3792 2.00000
115 -10.3359 2.00000
116 -10.2750 2.00000
117 -10.2687 2.00000
118 -10.2049 2.00000
119 -10.1895 2.00000
120 -10.1054 2.00000
121 -10.0618 2.00000
122 -10.0072 2.00000
123 -9.9243 2.00000
124 -9.8054 2.00000
125 -9.7128 2.00000
126 -9.5747 2.00000
127 -9.4765 2.00000
128 -9.4200 2.00000
129 -9.3322 2.00000
130 -9.2214 2.00000
131 -9.1747 2.00000
132 -9.1183 2.00000
133 -9.0956 2.00000
134 -9.0449 2.00000
135 -8.9509 2.00000
136 -8.8670 2.00000
137 -8.8203 2.00000
138 -8.8039 2.00000
139 -8.7914 2.00000
140 -8.7122 2.00000
141 -8.6971 2.00000
142 -8.4679 2.00000
143 -8.4041 2.00000
144 -8.3542 2.00000
145 -8.2873 2.00000
146 -8.1454 2.00000
147 -8.1073 2.00000
148 -8.0805 2.00000
149 -8.0169 2.00000
150 -7.9036 2.00000
151 -7.8655 2.00000
152 -7.8438 2.00000
153 -7.7982 2.00000
154 -7.7812 2.00000
155 -7.7097 2.00000
156 -7.6680 2.00000
157 -7.6248 2.00000
158 -7.5751 2.00000
159 -7.5290 2.00000
160 -7.4239 2.00000
161 -7.3948 2.00000
162 -7.3476 2.00000
163 -7.3013 2.00000
164 -7.2193 2.00000
165 -7.1954 2.00000
166 -7.1602 2.00000
167 -7.1407 2.00000
168 -7.1248 2.00000
169 -7.1176 2.00000
170 -7.1016 2.00000
171 -7.0564 2.00000
172 -7.0343 2.00000
173 -7.0203 2.00000
174 -7.0019 2.00000
175 -6.9632 2.00000
176 -6.9360 2.00000
177 -6.9100 2.00000
178 -6.8874 2.00000
179 -6.8544 2.00000
180 -6.8227 2.00000
181 -6.8142 2.00000
182 -6.7955 2.00000
183 -6.7490 2.00000
184 -6.7404 2.00000
185 -6.6929 2.00000
186 -6.6875 2.00000
187 -6.6603 2.00000
188 -6.6401 2.00000
189 -6.5913 2.00000
190 -6.5722 2.00000
191 -6.5247 2.00000
192 -6.4784 2.00000
193 -6.4606 2.00000
194 -6.4433 2.00000
195 -6.3975 2.00000
196 -6.3810 2.00000
197 -6.3775 2.00000
198 -6.3545 2.00000
199 -6.3358 2.00000
200 -6.2937 2.00000
201 -6.2679 2.00000
202 -6.2262 2.00000
203 -6.1970 2.00000
204 -6.1825 2.00000
205 -6.1462 2.00000
206 -6.1257 2.00000
207 -6.1051 2.00000
208 -6.0995 2.00000
209 -6.0503 2.00000
210 -6.0216 2.00000
211 -6.0049 2.00000
212 -5.9939 2.00000
213 -5.9509 2.00000
214 -5.9442 2.00000
215 -5.9165 2.00000
216 -5.9057 2.00000
217 -5.8912 2.00000
218 -5.8699 2.00000
219 -5.8485 2.00000
220 -5.8289 2.00000
221 -5.7979 2.00000
222 -5.7698 2.00000
223 -5.7541 2.00000
224 -5.7120 2.00000
225 -5.6908 2.00000
226 -5.6815 2.00000
227 -5.6373 2.00000
228 -5.6177 2.00000
229 -5.5767 2.00000
230 -5.5528 2.00000
231 -5.5314 2.00000
232 -5.5242 2.00000
233 -5.5171 2.00000
234 -5.4605 2.00000
235 -5.4488 2.00000
236 -5.4023 2.00000
237 -5.3809 2.00000
238 -5.3578 2.00000
239 -5.3302 2.00000
240 -5.3066 2.00000
241 -5.2852 2.00000
242 -5.2563 2.00000
243 -5.2437 2.00000
244 -5.2095 2.00000
245 -5.1983 2.00000
246 -5.1805 2.00000
247 -5.1164 2.00000
248 -5.1034 2.00000
249 -5.0921 2.00000
250 -5.0764 2.00000
251 -5.0569 2.00000
252 -5.0115 2.00000
253 -4.9823 2.00000
254 -4.9641 2.00000
255 -4.9408 2.00000
256 -4.9207 2.00000
257 -4.8570 2.00000
258 -4.8443 2.00000
259 -4.8177 2.00000
260 -4.7817 2.00000
261 -4.7689 2.00000
262 -4.7401 2.00000
263 -4.6959 2.00000
264 -4.6416 2.00000
265 -4.6330 2.00000
266 -4.5634 2.00000
267 -4.4903 2.00000
268 -4.3961 2.00000
269 -4.3496 2.00000
270 -4.3186 2.00000
271 -4.2951 2.00000
272 -4.1472 2.00000
273 -4.1420 2.00000
274 -4.1135 2.00000
275 -4.0823 2.00000
276 -3.9913 2.00000
277 -3.9884 2.00000
278 -3.8673 2.00000
279 -3.8115 2.00000
280 -3.7250 2.00000
281 -3.6072 2.00000
282 -3.5615 2.00000
283 -3.4538 2.00000
284 -3.4448 2.00000
285 -3.4314 2.00000
286 -3.4114 2.00000
287 -3.2819 2.00000
288 -3.1401 2.00000
289 -3.0597 2.00000
290 -2.9893 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
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0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.452 -0.030 -0.313 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3807.31590 113.27939 -2901.91023 -176.08999 2271.49646 1136.93380
Hartree 6019.02558 9683.70206 6560.36463 -306.46608 1163.03415 217.73595
E(xc) -2772.53741 -2774.32696 -2771.88433 1.02737 5.80078 4.91742
Local -10844.75088-18519.39964-12344.05718 510.00826 -3363.32777 -1274.61646
n-local -1259.77119 -1258.61988 -1257.92621 -8.21726 0.11759 -5.25687
augment 137.09746 139.33620 140.85881 -0.37182 2.28419 0.25141
Kinetic 11612.04820 11703.46943 11659.06680 -17.70858 -81.42855 -75.27687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3897575 -16.7450180 -19.6733265 2.1818945 -2.0231556 4.6883781
in kB -13.2978765 -10.9208352 -12.8306316 1.4229970 -1.3194700 3.0576859
external PRESSURE = -12.3497811 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.441E+02 -.295E+02 -.178E+02 -.490E+02 0.326E+02 0.182E+02 0.483E+01 -.312E+01 -.449E+00 -.139E-02 0.760E-03 -.910E-06
-.143E+02 0.258E+02 0.251E+02 0.166E+02 -.273E+02 -.302E+02 -.222E+01 0.150E+01 0.509E+01 0.910E-03 -.513E-03 -.152E-02
-.397E+02 0.359E+02 0.210E+02 0.447E+02 -.388E+02 -.214E+02 -.494E+01 0.292E+01 0.473E+00 0.150E-02 -.701E-03 -.174E-02
0.556E+02 0.265E+01 0.318E+02 -.611E+02 -.451E+01 -.362E+02 0.553E+01 0.185E+01 0.436E+01 0.179E-03 0.142E-03 0.384E-03
0.999E+01 -.183E+02 0.175E+02 -.129E+02 0.201E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 -.130E-02 0.573E-03 -.188E-02
-----------------------------------------------------------------------------------------------
0.930E+01 0.443E+01 0.605E+02 0.506E-12 0.526E-12 -.846E-12 -.931E+01 -.446E+01 -.605E+02 -.205E-02 -.229E-01 -.385E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61029 5.98749 11.93404 0.002394 0.020868 -0.008875
0.30146 6.68755 12.53787 0.003477 -0.013323 0.012386
0.39110 7.96114 11.95808 0.011108 0.002995 0.005122
12.78637 8.07556 10.92294 -0.002576 -0.009813 0.005137
1.31331 8.90493 12.39543 0.003542 -0.008371 0.005642
2.11921 8.49103 13.44971 0.006715 0.005195 -0.002047
2.04170 7.20913 0.47468 0.004935 -0.002353 -0.000316
1.13742 6.25503 0.02403 0.006113 0.006707 0.005235
2.88670 7.18016 1.69620 -0.010508 0.006301 -0.006559
3.00986 9.32254 0.75604 -0.007689 -0.020085 0.001496
3.64902 9.07671 3.12702 -0.008108 -0.013592 -0.014728
4.58599 10.09784 3.26731 0.002692 -0.000219 -0.003275
4.67718 10.80707 4.46622 0.007991 0.005995 0.004988
3.82463 10.47532 5.51717 0.008154 0.013917 0.010562
2.89431 9.43632 5.38502 -0.010551 0.002447 0.028969
2.80614 8.73827 4.19466 -0.006013 -0.007004 -0.003584
4.47062 12.27534 7.04466 0.005709 0.008824 -0.002842
5.85899 12.37834 7.08121 -0.010894 -0.000483 0.003551
6.43879 0.03303 7.66544 0.006692 0.001436 -0.001272
5.62798 1.03841 8.19466 -0.009018 -0.005510 0.002347
4.23552 0.94196 8.11578 -0.010058 0.004682 0.001141
3.66238 13.29440 7.53731 0.003947 -0.011260 -0.000086
7.17611 2.06044 9.89973 0.000272 -0.005258 0.004853
7.29658 3.43089 10.46916 0.005419 -0.002830 0.008621
6.34165 4.24645 9.85412 0.001960 0.000213 0.001876
5.65763 3.44963 8.81248 -0.007710 0.011210 -0.008151
6.14017 5.57816 10.20489 0.007585 0.001413 -0.000324
7.01261 6.05974 11.17335 -0.003838 0.008452 -0.006331
7.98782 5.25175 11.76363 -0.002333 0.012037 0.002368
8.15408 3.90629 11.45570 -0.006499 -0.000624 -0.002718
8.84021 6.10474 12.62020 0.005350 0.002789 -0.002593
7.20705 7.45334 11.65686 0.007243 0.005754 -0.003062
9.26670 8.56355 12.61301 -0.007990 -0.011693 -0.005345
10.26183 8.50509 0.05679 0.011798 0.007169 0.007278
11.25045 9.47929 0.09676 -0.003053 -0.015086 0.007949
11.22819 10.53562 12.72826 0.014260 0.010282 0.007934
10.20251 10.63695 11.78826 0.003473 -0.001302 -0.007638
9.22390 9.64979 11.72430 0.011572 0.013840 -0.008369
12.58088 11.97335 0.45577 0.014359 -0.008268 -0.007856
0.44928 12.10509 0.83552 -0.006477 0.008973 0.020194
0.76450 12.50279 2.14178 -0.012904 -0.009361 -0.029119
13.20291 12.80173 3.03249 0.018629 -0.001398 -0.016129
11.87058 12.77555 2.59851 -0.010034 0.007131 0.013466
11.55470 12.34844 1.32504 -0.018273 0.005074 -0.012531
12.54630 12.32619 5.32646 -0.009106 -0.010786 0.013250
12.60276 13.03938 6.60766 -0.012690 -0.007100 0.021362
0.18787 0.48588 6.54233 0.014568 0.008604 0.020354
0.67139 0.53632 5.11783 0.013033 0.015680 0.000037
0.61180 1.17255 7.67796 -0.011776 -0.013106 -0.003967
13.31559 0.96723 8.82954 0.018095 0.003497 -0.020931
12.15135 0.20444 8.80622 -0.007547 -0.007242 -0.007493
11.78253 12.89579 7.71578 0.008799 0.001264 -0.014550
11.45849 0.30799 10.10285 -0.003908 0.000550 -0.003266
0.04814 1.49288 10.24446 -0.005520 -0.013188 0.001775
11.92209 1.47249 12.26305 -0.008405 0.001445 0.005448
10.57231 1.48317 12.66309 0.018837 0.007552 0.007817
10.20691 1.92845 0.39526 -0.015453 -0.008322 -0.015181
11.17621 2.39387 1.28541 0.003189 0.003308 -0.004406
12.52203 2.35794 0.91008 -0.000971 -0.001006 0.000257
12.89491 1.89098 13.18982 0.004847 0.005783 0.012395
9.78280 3.38678 3.05745 -0.007626 0.002133 -0.009830
8.82829 4.03630 2.26700 -0.002310 -0.003487 0.000516
7.76712 4.71856 2.87010 -0.013339 0.005624 -0.011304
7.64459 4.75707 4.25755 0.018025 -0.016504 0.011809
8.59539 4.09186 5.04561 0.003507 -0.003610 -0.013977
9.65172 3.40779 4.45490 -0.003436 0.000870 0.012628
5.40952 5.37595 5.43588 0.011882 0.003964 -0.004949
5.13391 6.51558 6.38641 -0.003161 -0.003028 -0.003181
6.24287 7.36991 6.37693 -0.000439 0.006125 0.001344
7.18518 6.88428 5.34607 0.009079 -0.002125 -0.010827
6.38907 8.45081 7.24371 -0.015021 -0.007866 0.000520
5.31943 8.65862 8.10320 0.016091 0.006727 -0.004917
4.16558 7.87346 8.06394 -0.002648 -0.014410 -0.005743
4.04064 6.76938 7.21659 0.007665 0.007618 -0.000625
3.16566 8.49553 8.97914 -0.004746 -0.008126 -0.003128
5.12225 9.75791 9.07909 0.003955 -0.003773 -0.002621
3.06005 10.78402 10.05562 -0.004390 0.010062 0.008377
1.69583 10.93880 9.78686 -0.000583 -0.000393 -0.002785
1.02771 12.10889 10.13838 -0.005314 0.001883 0.001883
1.73212 13.18865 10.67857 0.000200 -0.000067 0.000533
3.06141 12.98940 11.06785 -0.001646 -0.002748 -0.000865
3.71817 11.79167 10.78238 -0.006581 0.010583 0.001685
1.49849 3.64189 10.09189 -0.008041 -0.008650 -0.036535
0.09648 3.06739 10.24638 0.000009 0.016589 0.043620
12.57101 3.59618 9.25986 -0.015262 -0.016735 0.022675
12.96884 4.30893 8.18100 -0.021366 0.009096 -0.010208
0.90665 4.52993 7.89996 0.005984 0.002319 -0.012574
1.86302 4.18513 8.79160 0.013363 -0.002499 0.017413
11.08416 5.88092 7.97403 0.015517 0.010748 -0.019393
10.87352 7.00190 7.05207 0.004183 -0.017130 -0.014999
11.51574 6.71105 5.83938 0.005093 -0.001282 -0.006763
12.30220 5.46585 6.03029 -0.018214 0.016106 0.013715
11.38911 7.53206 4.72077 0.009030 -0.015266 -0.009380
10.63174 8.68008 4.93089 -0.006944 0.002094 0.019152
10.10895 9.01582 6.18188 0.003999 0.006152 -0.002487
10.18772 8.18422 7.28660 -0.005549 -0.000811 0.021061
9.33254 10.26338 6.05406 -0.011252 0.008410 0.009576
10.09983 9.66244 3.94953 -0.001737 0.003451 -0.016985
8.61453 11.69296 4.16995 -0.007155 0.038206 0.011975
7.82338 11.58143 3.02262 0.007451 -0.029951 -0.006345
7.03286 12.65199 2.60462 0.002680 0.016414 0.011184
7.03466 0.36944 3.34956 0.005049 0.001945 0.004905
7.86788 0.49477 4.46658 0.001212 -0.006127 -0.001185
8.65798 12.90499 4.87296 -0.003337 -0.003977 -0.004374
5.58723 1.72810 1.95180 -0.016007 0.008210 -0.000693
4.39989 2.45820 2.06007 0.010523 0.002001 -0.005052
3.75530 2.86882 0.89565 0.029127 -0.017752 0.000010
4.27592 2.54601 13.17616 0.011071 -0.005661 0.038189
5.46042 1.81297 13.09317 -0.039835 0.021454 0.006506
6.13430 1.41027 0.70686 0.019071 -0.008154 0.009840
12.07402 6.87938 11.01481 -0.004707 -0.011318 0.000556
3.38482 8.49931 1.85374 0.007931 0.005989 0.011550
6.18617 2.14798 8.88592 0.002298 0.004893 0.002961
8.40755 7.44335 12.41325 -0.001997 -0.004175 -0.004511
13.38076 13.01962 4.43092 -0.001255 -0.001148 -0.001483
12.28227 1.05403 10.94622 -0.007804 0.004579 -0.000136
6.72160 5.63040 4.92594 -0.009939 0.007989 -0.000145
3.76578 9.66348 9.51558 -0.001647 -0.001544 0.001050
12.04899 5.04128 7.37947 -0.011417 0.006363 -0.003888
9.30795 10.57479 4.69075 0.004709 -0.020467 0.011034
3.78975 11.10236 6.73862 -0.002388 -0.009129 0.001450
12.18644 4.86498 12.17722 -0.010050 -0.019665 0.001671
12.54502 8.98188 10.13828 -0.006022 0.002711 -0.008827
3.08328 6.25039 2.46377 0.002547 0.006963 0.002973
3.31848 10.49497 0.61376 0.009158 0.012878 0.004595
12.25731 11.48129 12.73486 0.004347 0.004507 0.010645
7.75366 1.04429 10.24529 -0.001280 -0.002971 0.007596
4.80667 3.82756 8.01815 0.018423 -0.008338 0.010613
9.75425 5.74212 13.34353 -0.004573 0.003675 -0.012086
6.49641 8.42425 11.44347 0.012389 -0.001792 -0.007657
10.92622 2.76854 2.59947 0.001807 0.005577 0.002321
11.93314 11.29467 5.08588 0.005516 0.003086 -0.002613
1.50542 1.26857 4.61734 -0.008609 -0.014340 -0.002029
10.35036 13.31243 10.35382 -0.002998 -0.001436 0.003098
2.26569 3.70749 11.05847 0.016827 0.000023 0.007240
1.23397 1.00907 10.88030 0.002610 -0.006068 0.007928
4.70890 4.42932 5.14462 -0.001070 -0.008938 -0.003570
8.17632 7.44890 4.90369 -0.003021 -0.009048 -0.000143
2.02938 8.09194 9.19835 -0.005848 -0.005350 -0.001745
5.93487 10.59787 9.41911 -0.009139 -0.002050 -0.005802
6.21126 1.44379 3.15316 -0.001428 -0.000583 -0.001820
10.53694 5.68282 9.05744 0.000350 -0.012693 -0.004829
13.05003 4.89754 5.25449 0.002626 -0.005289 -0.015169
8.77669 10.88297 6.95799 0.002804 -0.003567 -0.006204
10.24490 9.67911 2.74183 -0.006791 0.001382 0.022723
1.35916 9.91064 11.98358 0.000660 0.006821 0.000392
1.04253 5.26886 0.47918 -0.008432 -0.000380 0.001246
5.21948 10.36668 2.42489 0.009102 0.006151 0.003533
5.39249 11.62145 4.56136 0.002337 0.018431 0.004138
2.22139 9.21461 6.21432 0.001860 0.014841 -0.008985
2.06446 7.94787 4.08011 0.000299 0.007757 0.006511
6.50423 11.57562 6.73142 0.000684 -0.000945 0.001359
7.52204 0.08718 7.75946 0.007621 0.004537 -0.002066
3.60964 1.71968 8.54765 0.004425 0.000723 -0.002229
2.58485 13.15048 7.52860 0.002460 0.006113 0.001502
5.38173 6.19866 9.73015 0.004845 0.005025 -0.003124
8.92847 3.29612 11.92021 0.002362 -0.005249 0.006938
10.28028 7.69361 0.77586 -0.003356 -0.001811 0.009411
12.01998 9.43303 0.86524 0.005875 0.000673 0.014182
10.16499 11.48404 11.10627 0.006245 0.007037 -0.002044
8.43043 9.73680 10.98291 0.003842 -0.000965 -0.003345
1.25008 11.84975 0.14158 -0.003836 -0.007784 -0.003190
1.80592 12.53775 2.46206 0.013195 -0.001524 0.002138
11.07162 13.06751 3.27960 -0.002662 0.001121 -0.008962
10.51567 12.28257 1.00514 0.003144 -0.005070 0.000172
1.47855 1.83102 7.64472 -0.000650 0.001264 0.008805
10.92033 12.22723 7.74825 -0.004600 0.004383 -0.001691
9.80681 1.10804 11.98672 -0.016626 0.000266 -0.001395
9.15861 1.88579 0.68933 -0.005833 0.010481 0.003734
13.28381 2.67049 1.62656 -0.014883 0.006697 -0.000563
0.48237 1.85455 12.93457 0.002458 -0.002684 0.008624
8.94899 4.07599 1.18820 -0.001996 0.000271 -0.021218
7.04704 5.25641 2.25207 -0.007986 0.002444 -0.011609
8.51405 4.13385 6.13427 0.001316 -0.000046 -0.002807
10.40365 2.90172 5.06218 0.006589 -0.002105 -0.003141
7.26274 9.10204 7.25208 0.000067 0.003253 -0.001773
3.14497 6.15280 7.19980 -0.006385 -0.010039 -0.004738
1.12020 10.13726 9.33184 -0.008305 -0.003471 -0.008313
13.42898 12.13305 9.97811 -0.003433 0.000102 -0.004387
3.59091 0.31888 11.58635 -0.004503 -0.003893 -0.008014
4.75724 11.67072 11.07639 0.000621 0.001039 -0.003972
13.23621 3.36876 11.25664 0.011349 -0.006633 -0.016186
11.51361 3.43217 9.46577 0.015338 0.002379 -0.000691
1.17870 5.00486 6.95657 -0.002884 -0.003841 0.010929
2.91539 4.39961 8.61098 0.007968 -0.007338 -0.006264
11.82102 7.27734 3.75191 -0.005909 0.001924 0.012243
9.73498 8.43064 8.24747 0.002898 0.008503 -0.002173
7.80088 10.64092 2.47310 -0.000120 -0.004080 -0.011120
6.38265 12.53591 1.73940 -0.009770 -0.002619 -0.009836
7.85068 1.43311 5.01691 0.007187 0.000379 0.013139
9.28103 13.00161 5.75970 0.009125 -0.009866 -0.002229
4.01618 2.70831 3.05068 0.005094 0.002352 -0.012278
2.83882 3.45452 0.97578 -0.017472 0.009129 -0.000299
5.87782 1.53779 12.12499 0.001949 -0.011186 -0.018785
7.07127 0.86005 0.62894 -0.005919 0.002142 -0.005403
11.29607 6.62448 10.39760 -0.002858 -0.000199 0.002648
3.75443 2.87023 12.27802 -0.009545 0.003325 -0.013818
-----------------------------------------------------------------------------------
total drift: -0.018058 -0.051253 0.061463
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6205779325 eV
energy without entropy= -1428.6707452689 energy(sigma->0) = -1428.63730038
d Force = 0.1654736E-03[-0.171E-04, 0.348E-03] d Energy = 0.1739401E-03-0.847E-05
d Force =-0.9916381E+00[-0.992E+00,-0.991E+00] d Ewald =-0.9916377E+00-0.414E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2981336E-03 (-0.7063656E-02)
number of electron 692.0000059 magnetization
augmentation part 29.5070208 magnetization
free energy = -0.142862087626E+04 energy without entropy= -0.142867096072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1159149E-03 (-0.1464025E-03)
number of electron 692.0000059 magnetization
augmentation part 29.5067515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9907
0.9907
free energy = -0.142862099217E+04 energy without entropy= -0.142867103433E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.6947164E-05 (-0.4017828E-05)
number of electron 692.0000059 magnetization
augmentation part 29.5067515 magnetization
free energy = -0.142862098523E+04 energy without entropy= -0.142867103636E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1520 2 -55.2394 3 -55.2565 4 -57.1705 5 -55.1027
6 -55.3059 7 -55.3219 8 -55.2074 9 -57.2466 10 -57.2667
11 -55.3547 12 -54.4385 13 -54.3216 14 -55.8716 15 -54.3744
16 -54.4897 17 -55.6871 18 -54.2630 19 -54.3654 20 -55.4096
21 -54.4192 22 -54.2562 23 -57.4308 24 -55.5418 25 -55.5399
26 -57.4760 27 -55.4424 28 -55.5486 29 -55.5144 30 -55.3614
31 -57.4108 32 -57.4577 33 -55.3340 34 -54.1349 35 -54.0865
36 -55.4504 37 -53.8996 38 -54.1604 39 -55.5925 40 -54.1581
41 -54.3244 42 -55.2745 43 -54.2832 44 -54.1450 45 -57.3210
46 -55.3443 47 -55.4258 48 -57.3147 49 -55.2944 50 -55.4983
51 -55.2670 52 -55.2121 53 -56.9550 54 -57.5104 55 -55.3860
56 -54.2181 57 -54.3089 58 -55.7179 59 -54.1930 60 -54.2868
61 -55.9973 62 -54.3993 63 -54.5744 64 -55.4218 65 -54.6792
66 -54.5218 67 -57.2368 68 -55.4062 69 -55.4033 70 -57.2934
71 -55.2430 72 -55.3474 73 -55.3942 74 -55.3265 75 -57.3325
76 -57.1818 77 -55.3160 78 -54.1778 79 -54.2341 80 -55.7603
81 -54.1479 82 -54.1976 83 -56.4637 84 -55.0444 85 -55.0405
86 -56.0526 87 -55.1942 88 -54.6322 89 -57.8849 90 -55.6130
91 -55.6187 92 -57.7298 93 -55.4272 94 -55.4553 95 -55.4346
96 -55.4132 97 -57.3591 98 -57.3100 99 -55.4669 100 -54.5591
101 -54.4496 102 -55.8820 103 -54.3291 104 -54.5370 105 -55.4865
106 -53.8158 107 -53.8768 108 -53.6816 109 -54.0038 110 -54.0718
111 -70.2724 112 -70.6237 113 -70.9151 114 -70.8773 115 -70.7048
116 -70.5737 117 -70.6071 118 -70.7028 119 -71.1992 120 -70.8118
121 -77.2570 122 -75.8461 123 -75.8155 124 -75.9483 125 -76.0042
126 -76.8736 127 -76.1033 128 -76.1948 129 -76.1505 130 -76.1603
131 -77.3024 132 -76.1005 133 -75.9489 134 -75.5369 135 -75.7668
136 -77.1965 137 -75.8670 138 -76.0281 139 -76.0169 140 -75.8883
141 -77.1566 142 -76.7057 143 -76.4545 144 -76.0745 145 -75.9989
146 -37.9599 147 -38.1159 148 -37.6261 149 -37.6373 150 -37.7537
151 -37.7661 152 -37.4820 153 -37.5144 154 -37.7542 155 -37.6540
156 -38.4153 157 -38.2229 158 -37.2935 159 -37.4225 160 -36.9714
161 -37.2958 162 -37.3399 163 -37.4364 164 -37.5882 165 -37.4527
166 -38.2921 167 -38.1227 168 -37.2552 169 -37.7278 170 -37.4164
171 -37.4456 172 -37.6326 173 -37.7324 174 -38.0384 175 -37.8696
176 -38.1815 177 -38.2752 178 -37.2750 179 -37.6872 180 -37.3805
181 -37.2098 182 -37.8809 183 -38.1214 184 -38.1918 185 -37.7546
186 -38.3354 187 -38.3749 188 -37.7158 189 -37.7664 190 -37.6125
191 -37.8245 192 -36.9071 193 -37.0708 194 -37.3555 195 -37.5986
196 -39.8468 197 -36.8359
E-fermi : -0.4117 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9947 2.00000
2 -22.6699 2.00000
3 -22.6465 2.00000
4 -22.6264 2.00000
5 -22.5966 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3807.48251 112.92948 -2900.80979 -175.86373 2271.94107 1136.83612
Hartree 6018.99928 9683.63954 6561.08540 -306.25410 1163.24979 217.64977
E(xc) -2772.54171 -2774.33040 -2771.88535 1.02741 5.80164 4.91797
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Kinetic 11612.02742 11703.50245 11659.08330 -17.70690 -81.44340 -75.29280
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4145719 -16.7813068 -19.6082045 2.1787973 -1.9822428 4.6504961
in kB -13.3140601 -10.9445022 -12.7881600 1.4209771 -1.2927873 3.0329798
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
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0.653E+02 0.181E+02 0.125E+02 -.695E+02 -.202E+02 -.162E+02 0.416E+01 0.219E+01 0.376E+01 0.125E-03 -.277E-03 -.107E-03
0.653E+02 0.124E+02 -.881E+01 -.709E+02 -.126E+02 0.104E+02 0.556E+01 0.255E+00 -.155E+01 0.512E-03 -.209E-03 0.692E-03
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0.556E+02 0.266E+01 0.318E+02 -.612E+02 -.452E+01 -.362E+02 0.554E+01 0.186E+01 0.436E+01 0.500E-04 0.521E-03 0.297E-03
0.998E+01 -.183E+02 0.174E+02 -.129E+02 0.201E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 0.200E-03 -.170E-03 0.950E-04
-----------------------------------------------------------------------------------------------
0.929E+01 0.441E+01 0.605E+02 -.138E-11 0.291E-12 -.101E-11 -.932E+01 -.446E+01 -.604E+02 0.121E-01 0.931E-02 0.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61030 5.98743 11.93403 0.005001 0.009492 -0.000177
0.30150 6.68747 12.53813 0.003128 -0.011085 0.011091
0.39120 7.96106 11.95824 0.009575 -0.000524 0.005480
12.78632 8.07529 10.92299 0.003629 -0.000448 0.004864
1.31353 8.90476 12.39566 -0.001934 -0.003334 -0.001667
2.11940 8.49101 13.44985 0.007673 0.001032 0.001447
2.04192 7.20910 0.47499 0.003463 0.002030 -0.002701
1.13754 6.25519 0.02441 0.001540 -0.001155 0.004364
2.88669 7.18034 1.69652 -0.007830 0.004621 -0.001224
3.00984 9.32247 0.75615 -0.000542 -0.006130 0.004459
3.64896 9.07686 3.12727 -0.006242 -0.012678 -0.017122
4.58604 10.09800 3.26748 0.002074 0.000126 -0.003158
4.67735 10.80737 4.46636 0.010765 0.006921 0.000045
3.82484 10.47551 5.51720 0.005032 0.012211 0.012174
2.89429 9.43666 5.38510 -0.007237 0.002464 0.021424
2.80591 8.73837 4.19475 -0.002560 0.001261 0.003317
4.47072 12.27550 7.04469 0.004831 0.008861 -0.003337
5.85901 12.37855 7.08118 -0.004935 0.000753 0.004907
6.43897 0.03318 7.66548 0.004927 -0.000200 0.000526
5.62803 1.03835 8.19496 -0.009283 -0.005403 -0.001029
4.23555 0.94209 8.11589 -0.009902 0.000035 0.000110
3.66241 13.29454 7.53726 0.005736 -0.009831 0.001342
7.17593 2.06029 9.90012 0.000748 -0.002068 0.005963
7.29652 3.43088 10.46948 0.000505 -0.006314 0.002229
6.34176 4.24647 9.85413 0.001484 -0.001939 0.000807
5.65773 3.44953 8.81239 0.000443 0.012374 0.001488
6.14041 5.57827 10.20463 0.007506 -0.001760 -0.001780
7.01275 6.05984 11.17302 0.001529 0.013128 -0.000513
7.98781 5.25183 11.76353 -0.000684 0.012862 0.003902
8.15399 3.90630 11.45587 -0.005809 0.001752 -0.000145
8.84033 6.10482 12.62005 0.003609 0.004693 -0.004663
7.20743 7.45362 11.65649 0.006811 0.001189 -0.004984
9.26704 8.56350 12.61277 -0.005678 -0.006899 -0.003164
10.26185 8.50511 0.05702 0.006260 0.003052 0.004042
11.25041 9.47917 0.09726 0.002417 -0.003856 0.003863
11.22853 10.53567 12.72865 0.010404 0.005711 0.007816
10.20293 10.63695 11.78837 0.012435 0.001657 -0.003108
9.22447 9.64983 11.72408 0.010193 0.007868 -0.006051
12.58098 11.97355 0.45624 0.007317 -0.006765 -0.001889
0.44929 12.10516 0.83629 -0.006819 0.002742 0.002867
0.76453 12.50279 2.14217 -0.010203 -0.006130 -0.018751
13.20286 12.80186 3.03262 0.012221 0.000084 -0.008012
11.87034 12.77576 2.59897 -0.003557 0.004459 0.004094
11.55448 12.34862 1.32536 -0.008335 0.004585 -0.010211
12.54617 12.32611 5.32669 -0.006510 -0.004748 0.013249
12.60266 13.03938 6.60790 -0.002763 -0.003606 0.011340
0.18803 0.48589 6.54246 0.005211 -0.000506 0.017700
0.67149 0.53620 5.11801 0.006240 0.009805 0.001148
0.61173 1.17237 7.67802 -0.000792 -0.004129 -0.001442
13.31561 0.96718 8.82947 0.008456 0.000704 -0.010827
12.15115 0.20451 8.80620 0.000562 -0.000473 -0.007437
11.78248 12.89604 7.71579 0.000184 -0.004691 -0.012706
11.45831 0.30799 10.10262 -0.002481 0.003914 0.005357
0.04799 1.49270 10.24461 -0.001857 -0.009164 -0.003052
11.92188 1.47232 12.26310 -0.001338 0.002299 -0.000523
10.57210 1.48311 12.66283 0.016023 0.004006 0.000935
10.20647 1.92845 0.39468 -0.009192 -0.003273 -0.003663
11.17607 2.39393 1.28478 -0.004975 0.002097 -0.005347
12.52185 2.35794 0.90950 -0.003686 0.001907 0.010055
12.89499 1.89087 13.18956 -0.002552 0.003796 0.008896
9.78254 3.38689 3.05686 -0.005629 0.000007 -0.004406
8.82784 4.03640 2.26660 -0.002510 -0.003055 -0.002688
7.76670 4.71871 2.86973 -0.009006 0.003031 -0.004141
7.64470 4.75695 4.25737 0.012594 -0.013260 0.001373
8.59556 4.09172 5.04510 0.004632 -0.003967 -0.006422
9.65181 3.40771 4.45448 -0.004113 0.001328 -0.002770
5.40963 5.37579 5.43575 0.011792 -0.000155 -0.007863
5.13382 6.51544 6.38627 0.004170 -0.001852 -0.006705
6.24276 7.36993 6.37678 0.000836 -0.000951 -0.003919
7.18532 6.88410 5.34584 -0.000624 -0.002086 -0.003732
6.38886 8.45077 7.24360 -0.007512 -0.004981 -0.002753
5.31940 8.65862 8.10304 0.006197 0.001396 -0.003536
4.16551 7.87324 8.06369 -0.002580 -0.005633 0.001030
4.04063 6.76925 7.21641 0.003803 0.005300 -0.000781
3.16545 8.49536 8.97908 -0.000728 -0.010087 -0.005933
5.12208 9.75784 9.07885 0.000341 -0.004022 -0.002436
3.05987 10.78388 10.05549 -0.006428 0.007604 0.005619
1.69563 10.93871 9.78660 -0.001819 -0.001932 -0.003528
1.02754 12.10881 10.13813 -0.004158 0.002070 0.002046
1.73199 13.18852 10.67841 -0.000600 -0.002604 -0.000339
3.06129 12.98920 11.06752 -0.002547 0.001089 0.000056
3.71802 11.79153 10.78207 -0.005908 0.009131 0.002235
1.49866 3.64159 10.09159 -0.002458 -0.007314 -0.034801
0.09667 3.06746 10.24633 0.000395 0.007917 0.040777
12.57098 3.59612 9.26011 -0.007503 -0.009362 0.013591
12.96888 4.30905 8.18117 -0.022934 0.005648 -0.006834
0.90666 4.52996 7.89996 0.011973 0.001101 -0.011684
1.86327 4.18482 8.79153 0.000030 0.000935 0.003357
11.08429 5.88103 7.97402 0.010634 0.004957 -0.004451
10.87356 7.00182 7.05211 -0.002878 -0.006579 -0.006533
11.51571 6.71112 5.83957 0.008195 -0.004003 -0.014086
12.30212 5.46601 6.03021 -0.014047 0.008734 0.013489
11.38902 7.53191 4.72093 0.003203 -0.005909 -0.006184
10.63159 8.68009 4.93120 -0.001163 -0.001590 0.006593
10.10897 9.01585 6.18194 0.000611 0.007642 0.007021
10.18781 8.18426 7.28683 -0.003424 -0.002569 0.011993
9.33244 10.26352 6.05407 -0.007333 0.000245 0.010038
10.09968 9.66260 3.94967 -0.000342 -0.004057 -0.004602
8.61439 11.69298 4.17010 -0.007691 0.026943 0.001245
7.82352 11.58110 3.02250 0.003059 -0.018221 -0.003795
7.03309 12.65210 2.60469 0.005529 0.004532 0.009783
7.03488 0.36948 3.34973 0.001126 0.003274 -0.000572
7.86814 0.49473 4.46670 -0.000717 -0.007771 -0.003878
8.65802 12.90480 4.87292 -0.003145 0.002784 0.001556
5.58725 1.72827 1.95178 -0.001957 -0.001885 0.001672
4.40009 2.45835 2.06013 0.004891 0.006085 -0.005352
3.75522 2.86900 0.89592 0.026240 -0.015236 0.001781
4.27588 2.54607 13.17654 -0.001185 -0.000962 0.021405
5.46017 1.81287 13.09337 -0.026292 0.013154 0.007061
6.13461 1.40996 0.70704 0.004595 0.001493 -0.002292
12.07421 6.87920 11.01483 -0.001157 -0.011853 0.005246
3.38501 8.49945 1.85395 0.004443 0.003591 0.007945
6.18621 2.14791 8.88608 0.004125 0.003966 0.006138
8.40784 7.44352 12.41297 -0.004244 -0.008540 -0.006157
13.38075 13.01956 4.43114 -0.002914 -0.003193 -0.000432
12.28210 1.05412 10.94619 -0.010380 0.000085 -0.004466
6.72178 5.63027 4.92574 -0.014709 0.008504 0.005665
3.76559 9.66327 9.51551 -0.001158 -0.001653 0.000238
12.04902 5.04135 7.37961 -0.008719 0.006776 -0.009318
9.30776 10.57481 4.69077 0.004418 -0.018816 0.017444
3.79009 11.10237 6.73868 -0.003273 -0.007433 0.003463
12.18653 4.86474 12.17728 -0.006725 -0.009333 -0.001467
12.54488 8.98164 10.13828 -0.005797 0.000505 -0.007108
3.08304 6.25080 2.46446 0.001323 0.007961 0.001010
3.31842 10.49508 0.61399 0.005815 0.003528 0.004544
12.25772 11.48139 12.73532 0.001987 0.001085 0.009808
7.75341 1.04417 10.24589 -0.003807 -0.001897 0.007329
4.80698 3.82744 8.01805 0.011300 -0.005349 0.002977
9.75445 5.74237 13.34331 -0.003404 0.001565 -0.011195
6.49698 8.42458 11.44286 0.012293 -0.000106 -0.008798
10.92616 2.76876 2.59896 0.000403 0.005778 -0.003016
11.93281 11.29479 5.08601 0.004214 0.000423 -0.002521
1.50540 1.26826 4.61737 -0.000164 -0.007123 -0.005307
10.35026 13.31237 10.35377 -0.002786 -0.001664 0.001429
2.26639 3.70717 11.05781 0.014425 -0.002866 0.010469
1.23386 1.00882 10.88039 0.001039 -0.004526 0.008329
4.70920 4.42901 5.14429 0.000585 -0.004090 -0.000771
8.17639 7.44858 4.90348 0.003968 -0.004072 -0.002170
2.02920 8.09172 9.19831 -0.004965 -0.005302 -0.001944
5.93444 10.59806 9.41866 -0.005881 0.001730 -0.005377
6.21133 1.44377 3.15315 -0.000958 0.000590 0.002572
10.53716 5.68290 9.05771 0.004946 -0.009660 -0.015543
13.04966 4.89759 5.25408 -0.001141 -0.002348 -0.008726
8.77661 10.88277 6.95813 0.000133 0.000345 -0.004279
10.24472 9.67911 2.74216 -0.004953 0.001828 0.008199
1.35912 9.91051 11.98363 0.001773 0.004788 0.002134
1.04247 5.26899 0.47967 -0.007867 0.001927 0.000611
5.21939 10.36680 2.42488 0.008158 0.005602 0.005226
5.39255 11.62201 4.56148 -0.000051 0.014726 0.003511
2.22145 9.21551 6.21439 -0.001805 0.012533 -0.005175
2.06406 7.94823 4.08037 -0.000955 0.005864 0.005401
6.50425 11.57583 6.73141 0.000548 -0.001323 0.001162
7.52228 0.08737 7.75980 0.004639 0.003823 -0.003166
3.60966 1.71971 8.54788 0.004312 0.001232 -0.002128
2.58494 13.15049 7.52846 0.001092 0.006455 0.001708
5.38219 6.19881 9.72980 0.002400 0.006646 -0.005005
8.92824 3.29616 11.92055 0.003249 -0.006014 0.007542
10.28004 7.69356 0.77607 -0.003514 -0.000578 0.008948
12.01966 9.43296 0.86603 0.005790 0.000661 0.013988
10.16566 11.48414 11.10654 0.005717 0.007354 -0.003041
8.43123 9.73686 10.98248 0.002843 -0.001102 -0.004048
1.24975 11.84933 0.14202 -0.003291 -0.006454 -0.000648
1.80584 12.53779 2.46292 0.012044 -0.002242 0.000328
11.07150 13.06770 3.28010 -0.003909 0.001555 -0.007421
10.51559 12.28232 1.00547 -0.000187 -0.004438 -0.000965
1.47856 1.83098 7.64504 -0.003575 -0.001556 0.008246
10.92015 12.22760 7.74834 -0.004109 0.004326 -0.002510
9.80676 1.10798 11.98615 -0.015013 0.001198 0.000421
9.15819 1.88604 0.68899 -0.004769 0.010103 0.002356
13.28307 2.67059 1.62645 -0.011588 0.007157 -0.000869
0.48233 1.85439 12.93430 0.005158 -0.003108 0.007809
8.94828 4.07621 1.18775 -0.001092 -0.000455 -0.020325
7.04655 5.25680 2.25195 -0.007268 0.001230 -0.010919
8.51461 4.13368 6.13376 -0.000244 0.000616 -0.001281
10.40402 2.90162 5.06118 0.008128 -0.003259 0.000460
7.26256 9.10206 7.25189 -0.001159 0.002232 -0.001688
3.14496 6.15265 7.19953 -0.006302 -0.009781 -0.004243
1.11996 10.13713 9.33154 -0.006943 -0.001745 -0.007184
13.42884 12.13305 9.97779 -0.003861 -0.000076 -0.004217
3.59077 0.31877 11.58588 -0.003658 -0.003615 -0.007353
4.75709 11.67060 11.07594 0.001974 0.000967 -0.003312
13.23680 3.36860 11.25648 0.008410 -0.003714 -0.008346
11.51368 3.43221 9.46587 0.011532 0.001239 0.001157
1.17866 5.00489 6.95633 -0.004332 -0.006085 0.016566
2.91544 4.39922 8.61043 0.012300 -0.007414 -0.004911
11.82079 7.27723 3.75208 -0.004721 0.001117 0.010298
9.73499 8.43088 8.24749 0.002358 0.007938 0.001349
7.80084 10.64053 2.47294 0.000463 -0.000914 -0.008953
6.38280 12.53578 1.73953 -0.009795 -0.000520 -0.009409
7.85088 1.43289 5.01705 0.007797 0.004547 0.015861
9.28102 13.00135 5.75967 0.009796 -0.010178 -0.001439
4.01665 2.70854 3.05072 0.003956 0.002709 -0.008923
2.83854 3.45474 0.97605 -0.012014 0.005950 -0.000150
5.87731 1.53751 12.12487 -0.000682 -0.009354 -0.012420
7.07155 0.85984 0.62875 -0.005712 0.001286 -0.003749
11.29642 6.62437 10.39781 -0.010876 -0.002803 -0.003983
3.75395 2.87019 12.27800 -0.001277 -0.001235 -0.000830
-----------------------------------------------------------------------------------
total drift: -0.018977 -0.045229 0.048165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6209852260 eV
energy without entropy= -1428.6710363639 energy(sigma->0) = -1428.63766894
d Force = 0.3994303E-03[ 0.309E-03, 0.490E-03] d Energy = 0.4072936E-03-0.786E-05
d Force =-0.5839434E+00[-0.584E+00,-0.584E+00] d Ewald =-0.5839427E+00-0.781E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000407 1 .order -0.000399 -0.000490 -0.000309
(g-gl).g = 0.266E-02 g.g = 0.254E-02 gl.gl = 0.224E-02
g(Force) = 0.254E-02 g(Stress)= 0.000E+00 ortho =-0.592E-04
gamma = 1.18784
trial = 0.19859
opt step = 0.53961 (harmonic = 0.53961) maximal distance =0.00243840
next E = -1428.621243 (d E = -0.00067)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5290577E-04 (-0.2069729E-01)
number of electron 692.0000061 magnetization
augmentation part 29.5072445 magnetization
free energy = -0.142862093927E+04 energy without entropy= -0.142867090943E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3251683E-03 (-0.4163672E-03)
number of electron 692.0000061 magnetization
augmentation part 29.5068596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0214
1.0214
free energy = -0.142862126444E+04 energy without entropy= -0.142867117849E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2018882E-04 (-0.1228156E-04)
number of electron 692.0000061 magnetization
augmentation part 29.5068487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
0.9901 2.0377
free energy = -0.142862124425E+04 energy without entropy= -0.142867117730E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1153967E-07 (-0.4691761E-05)
number of electron 692.0000061 magnetization
augmentation part 29.5068487 magnetization
free energy = -0.142862124424E+04 energy without entropy= -0.142867114453E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1530 2 -55.2403 3 -55.2574 4 -57.1721 5 -55.1039
6 -55.3071 7 -55.3231 8 -55.2082 9 -57.2465 10 -57.2665
11 -55.3559 12 -54.4396 13 -54.3223 14 -55.8723 15 -54.3751
16 -54.4910 17 -55.6875 18 -54.2636 19 -54.3660 20 -55.4099
21 -54.4199 22 -54.2570 23 -57.4307 24 -55.5409 25 -55.5391
26 -57.4761 27 -55.4415 28 -55.5481 29 -55.5139 30 -55.3603
31 -57.4106 32 -57.4577 33 -55.3342 34 -54.1345 35 -54.0864
36 -55.4513 37 -53.8999 38 -54.1606 39 -55.5921 40 -54.1576
41 -54.3237 42 -55.2739 43 -54.2826 44 -54.1445 45 -57.3208
46 -55.3439 47 -55.4255 48 -57.3140 49 -55.2941 50 -55.4983
51 -55.2665 52 -55.2112 53 -56.9553 54 -57.5112 55 -55.3857
56 -54.2169 57 -54.3083 58 -55.7171 59 -54.1924 60 -54.2865
61 -55.9967 62 -54.3987 63 -54.5736 64 -55.4211 65 -54.6790
66 -54.5215 67 -57.2368 68 -55.4068 69 -55.4037 70 -57.2931
71 -55.2430 72 -55.3475 73 -55.3942 74 -55.3261 75 -57.3323
76 -57.1824 77 -55.3161 78 -54.1779 79 -54.2339 80 -55.7603
81 -54.1480 82 -54.1977 83 -56.4630 84 -55.0447 85 -55.0413
86 -56.0531 87 -55.1948 88 -54.6321 89 -57.8836 90 -55.6126
91 -55.6181 92 -57.7304 93 -55.4270 94 -55.4545 95 -55.4334
96 -55.4126 97 -57.3586 98 -57.3098 99 -55.4657 100 -54.5590
101 -54.4490 102 -55.8810 103 -54.3282 104 -54.5361 105 -55.4854
106 -53.8145 107 -53.8766 108 -53.6812 109 -54.0039 110 -54.0711
111 -70.2753 112 -70.6239 113 -70.9148 114 -70.8774 115 -70.7032
116 -70.5735 117 -70.6061 118 -70.7026 119 -71.1995 120 -70.8109
121 -77.2590 122 -75.8443 123 -75.8160 124 -75.9474 125 -76.0023
126 -76.8760 127 -76.1027 128 -76.1968 129 -76.1507 130 -76.1605
131 -77.3039 132 -76.1007 133 -75.9499 134 -75.5370 135 -75.7658
136 -77.1980 137 -75.8660 138 -76.0288 139 -76.0161 140 -75.8901
141 -77.1532 142 -76.7027 143 -76.4546 144 -76.0744 145 -76.0009
146 -37.9591 147 -38.1144 148 -37.6260 149 -37.6361 150 -37.7565
151 -37.7689 152 -37.4823 153 -37.5141 154 -37.7551 155 -37.6554
156 -38.4163 157 -38.2232 158 -37.2927 159 -37.4212 160 -36.9719
161 -37.2969 162 -37.3390 163 -37.4361 164 -37.5890 165 -37.4539
166 -38.2903 167 -38.1226 168 -37.2535 169 -37.7272 170 -37.4174
171 -37.4486 172 -37.6311 173 -37.7320 174 -38.0389 175 -37.8719
176 -38.1808 177 -38.2749 178 -37.2737 179 -37.6874 180 -37.3810
181 -37.2110 182 -37.8856 183 -38.1240 184 -38.1897 185 -37.7565
186 -38.3370 187 -38.3756 188 -37.7154 189 -37.7647 190 -37.6144
191 -37.8252 192 -36.9073 193 -37.0685 194 -37.3511 195 -37.5993
196 -39.8527 197 -36.8276
E-fermi : -0.4108 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9911 2.00000
2 -22.6709 2.00000
3 -22.6486 2.00000
4 -22.6280 2.00000
5 -22.5946 2.00000
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99 -11.3327 2.00000
100 -11.2068 2.00000
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111 -10.5506 2.00000
112 -10.5310 2.00000
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114 -10.3789 2.00000
115 -10.3374 2.00000
116 -10.2757 2.00000
117 -10.2683 2.00000
118 -10.2044 2.00000
119 -10.1895 2.00000
120 -10.1059 2.00000
121 -10.0612 2.00000
122 -10.0070 2.00000
123 -9.9234 2.00000
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125 -9.7130 2.00000
126 -9.5749 2.00000
127 -9.4766 2.00000
128 -9.4200 2.00000
129 -9.3313 2.00000
130 -9.2207 2.00000
131 -9.1747 2.00000
132 -9.1173 2.00000
133 -9.0962 2.00000
134 -9.0446 2.00000
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136 -8.8661 2.00000
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140 -8.7120 2.00000
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142 -8.4685 2.00000
143 -8.4041 2.00000
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148 -8.0794 2.00000
149 -8.0169 2.00000
150 -7.9027 2.00000
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152 -7.8442 2.00000
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154 -7.7801 2.00000
155 -7.7097 2.00000
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159 -7.5279 2.00000
160 -7.4238 2.00000
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165 -7.1954 2.00000
166 -7.1601 2.00000
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170 -7.1020 2.00000
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186 -6.6874 2.00000
187 -6.6606 2.00000
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189 -6.5911 2.00000
190 -6.5714 2.00000
191 -6.5247 2.00000
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207 -6.1058 2.00000
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209 -6.0504 2.00000
210 -6.0220 2.00000
211 -6.0047 2.00000
212 -5.9941 2.00000
213 -5.9513 2.00000
214 -5.9434 2.00000
215 -5.9171 2.00000
216 -5.9062 2.00000
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219 -5.8490 2.00000
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240 -5.3068 2.00000
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242 -5.2564 2.00000
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244 -5.2092 2.00000
245 -5.1973 2.00000
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250 -5.0774 2.00000
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255 -4.9411 2.00000
256 -4.9209 2.00000
257 -4.8558 2.00000
258 -4.8439 2.00000
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260 -4.7809 2.00000
261 -4.7681 2.00000
262 -4.7406 2.00000
263 -4.6959 2.00000
264 -4.6414 2.00000
265 -4.6333 2.00000
266 -4.5637 2.00000
267 -4.4902 2.00000
268 -4.3967 2.00000
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270 -4.3187 2.00000
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274 -4.1134 2.00000
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276 -3.9904 2.00000
277 -3.9896 2.00000
278 -3.8673 2.00000
279 -3.8121 2.00000
280 -3.7208 2.00000
281 -3.6063 2.00000
282 -3.5615 2.00000
283 -3.4540 2.00000
284 -3.4455 2.00000
285 -3.4286 2.00000
286 -3.4116 2.00000
287 -3.2802 2.00000
288 -3.1397 2.00000
289 -3.0601 2.00000
290 -2.9890 2.00000
291 -2.9361 2.00000
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342 -0.8942 2.00333
343 -0.7259 2.04841
344 -0.6504 2.07069
345 -0.5665 1.96872
346 -0.5477 1.90885
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348 0.5900 -0.00000
349 0.7872 -0.00000
350 0.8446 -0.00000
351 1.0212 -0.00000
352 1.1466 -0.00000
353 1.6005 -0.00000
354 1.6219 -0.00000
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356 1.7941 -0.00000
357 1.8420 -0.00000
358 1.9124 -0.00000
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402 5.0911 0.00000
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439 6.9348 0.00000
440 6.9956 0.00000
441 7.0006 0.00000
442 7.0291 0.00000
443 7.0764 0.00000
444 7.1293 0.00000
445 7.1396 0.00000
446 7.1729 0.00000
447 7.1915 0.00000
448 7.2234 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.449 -0.032 -0.313 -0.105 -0.004 -0.070
-4.357 2.232 0.284 0.053 0.240 0.067 0.003 0.045
-0.449 0.284 1.886 -0.199 0.248 0.204 -0.039 0.035
-0.032 0.053 -0.199 1.401 0.209 -0.039 0.119 0.027
-0.313 0.240 0.248 0.209 1.525 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3807.76762 112.32778 -2898.92046 -175.47567 2272.70516 1136.66598
Hartree 6019.00581 9683.51240 6562.27606 -305.90767 1163.57435 217.55028
E(xc) -2772.54695 -2774.33479 -2771.88582 1.02748 5.80305 4.91871
Local -10844.30172-18518.40764-12348.75521 508.82635 -3364.89767 -1274.23027
n-local -1259.75202 -1258.62950 -1257.96458 -8.22113 0.10797 -5.25544
augment 137.09744 139.34175 140.85558 -0.37198 2.28193 0.25258
Kinetic 11612.01424 11703.56257 11659.12811 -17.69295 -81.46452 -75.32928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4364349 -16.8130473 -19.4519305 2.1844214 -1.8897450 4.5725561
in kB -13.3283188 -10.9652028 -12.6862406 1.4246450 -1.2324617 2.9821486
external PRESSURE = -12.3265874 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.936E+01 0.444E+01 0.605E+02 0.851E-12 -.384E-12 -.959E-13 -.934E+01 -.446E+01 -.604E+02 -.430E-01 -.244E-01 -.288E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61032 5.98732 11.93402 0.009546 -0.012022 0.015666
0.30157 6.68732 12.53857 0.003371 -0.005454 0.007404
0.39137 7.96093 11.95851 0.006855 -0.006095 0.005523
12.78622 8.07483 10.92308 0.013357 0.016326 0.004212
1.31392 8.90448 12.39605 -0.012208 0.005160 -0.014112
2.11972 8.49100 13.45010 0.008746 -0.008053 0.006383
2.04229 7.20904 0.47551 0.000988 0.010563 -0.008600
1.13774 6.25546 0.02506 -0.005722 -0.014331 0.001785
2.88668 7.18066 1.69706 -0.002581 0.000780 0.007369
3.00981 9.32235 0.75633 0.012382 0.019301 0.009596
3.64886 9.07711 3.12770 -0.002048 -0.010566 -0.020846
4.58613 10.09828 3.26778 0.000834 0.000114 -0.003349
4.67763 10.80787 4.46662 0.015636 0.008076 -0.008685
3.82519 10.47584 5.51725 0.000379 0.009901 0.012827
2.89424 9.43725 5.38522 0.000298 0.002341 0.010452
2.80551 8.73854 4.19489 0.004255 0.015205 0.016017
4.47089 12.27576 7.04474 0.002707 0.008985 -0.003901
5.85903 12.37891 7.08114 0.006055 0.001954 0.006720
6.43928 0.03343 7.66555 0.000962 -0.002898 0.002732
5.62811 1.03824 8.19547 -0.010095 -0.004992 -0.007631
4.23559 0.94232 8.11608 -0.009442 -0.008053 -0.002382
3.66246 13.29476 7.53716 0.008688 -0.007410 0.003976
7.17563 2.06005 9.90079 0.003592 0.003846 0.006995
7.29642 3.43088 10.47002 -0.007515 -0.011996 -0.009456
6.34194 4.24651 9.85413 0.000492 -0.006098 -0.001145
5.65789 3.44936 8.81224 0.015513 0.013424 0.019086
6.14082 5.57846 10.20418 0.006336 -0.007637 -0.003775
7.01298 6.06000 11.17245 0.009912 0.022317 0.011501
7.98779 5.25197 11.76338 0.001933 0.015419 0.006240
8.15383 3.90631 11.45617 -0.003832 0.006397 0.004232
8.84053 6.10498 12.61978 0.000242 0.007667 -0.008142
7.20809 7.45410 11.65584 0.005366 -0.008648 -0.007505
9.26764 8.56340 12.61236 -0.001109 0.002204 0.000467
10.26189 8.50515 0.05741 -0.003865 -0.004605 -0.002520
11.25034 9.47896 0.09811 0.012734 0.015139 -0.004207
11.22912 10.53574 12.72932 0.005054 -0.002378 0.008062
10.20367 10.63694 11.78857 0.026452 0.007579 0.004985
9.22543 9.64990 11.72370 0.006203 -0.001177 -0.001136
12.58116 11.97388 0.45704 -0.005137 -0.003709 0.007691
0.44931 12.10528 0.83760 -0.006708 -0.006310 -0.029479
0.76457 12.50279 2.14283 -0.003854 0.001274 0.000413
13.20277 12.80207 3.03284 0.000958 0.002495 0.006236
11.86992 12.77613 2.59978 0.008648 -0.000648 -0.012874
11.55410 12.34894 1.32591 0.009386 0.003504 -0.006679
12.54593 12.32596 5.32708 -0.000280 0.006587 0.011669
12.60250 13.03940 6.60831 0.015302 0.002639 -0.007513
0.18831 0.48592 6.54266 -0.011621 -0.016438 0.011835
0.67166 0.53600 5.11833 -0.005929 -0.000888 0.003021
0.61161 1.17208 7.67811 0.019116 0.012997 0.003128
13.31563 0.96708 8.82936 -0.008205 -0.003876 0.007100
12.15080 0.20461 8.80616 0.015810 0.010522 -0.006099
11.78239 12.89647 7.71581 -0.015436 -0.016702 -0.009000
11.45801 0.30797 10.10222 -0.000845 0.009546 0.020244
0.04773 1.49240 10.24486 0.003596 -0.003093 -0.011633
11.92151 1.47204 12.26320 0.011299 0.003946 -0.011897
10.57173 1.48301 12.66237 0.011323 -0.002323 -0.010691
10.20572 1.92844 0.39368 0.000441 0.006382 0.021613
11.17581 2.39404 1.28371 -0.018619 -0.000940 -0.004896
12.52155 2.35794 0.90850 -0.007196 0.006205 0.028903
12.89512 1.89068 13.18913 -0.014121 0.000562 0.003052
9.78210 3.38709 3.05585 -0.002249 -0.002118 0.004849
8.82707 4.03658 2.26590 -0.000968 -0.002713 -0.007490
7.76598 4.71897 2.86909 -0.001750 -0.001717 0.010213
7.64489 4.75675 4.25707 0.003793 -0.007662 -0.016324
8.59586 4.09148 5.04423 0.006062 -0.004145 0.008477
9.65196 3.40758 4.45376 -0.004785 0.002741 -0.026420
5.40980 5.37553 5.43552 0.011189 -0.006937 -0.013196
5.13366 6.51520 6.38601 0.017022 -0.000593 -0.013334
6.24257 7.36997 6.37654 0.003617 -0.013918 -0.013084
7.18557 6.88381 5.34545 -0.018640 -0.002938 0.008754
6.38851 8.45069 7.24340 0.007061 -0.001431 -0.009412
5.31934 8.65862 8.10277 -0.011261 -0.008313 -0.000521
4.16539 7.87287 8.06327 -0.001291 0.009532 0.013013
4.04061 6.76902 7.21610 -0.002773 0.000675 -0.001021
3.16509 8.49507 8.97897 0.005331 -0.013646 -0.011325
5.12179 9.75774 9.07843 -0.006877 -0.005597 -0.001517
3.05955 10.78365 10.05528 -0.010227 0.003202 0.000835
1.69527 10.93856 9.78617 -0.001905 -0.006345 -0.003575
1.02723 12.10867 10.13770 -0.001933 0.002758 0.003711
1.73178 13.18830 10.67814 -0.002041 -0.007204 -0.001487
3.06109 12.98885 11.06694 -0.004081 0.006689 0.003093
3.71776 11.79129 10.78154 -0.004544 0.006830 0.003556
1.49897 3.64109 10.09107 0.008636 -0.003761 -0.032476
0.09700 3.06758 10.24625 0.001113 -0.007264 0.035438
12.57094 3.59602 9.26053 0.005992 0.004092 -0.003274
12.96896 4.30925 8.18146 -0.026617 -0.001310 -0.000156
0.90668 4.53001 7.89994 0.023649 -0.001089 -0.009319
1.86370 4.18428 8.79143 -0.024379 0.008737 -0.021919
11.08452 5.88121 7.97400 0.001103 -0.005080 0.022450
10.87363 7.00167 7.05218 -0.015897 0.011874 0.008913
11.51565 6.71124 5.83991 0.013504 -0.008967 -0.026677
12.30199 5.46628 6.03007 -0.006208 -0.003870 0.012041
11.38887 7.53165 4.72120 -0.007002 0.011984 -0.003250
10.63132 8.68010 4.93174 0.009825 -0.008533 -0.016905
10.10900 9.01591 6.18205 -0.005968 0.010415 0.024806
10.18796 8.18435 7.28724 0.000209 -0.005543 -0.004255
9.33227 10.26376 6.05409 0.000453 -0.015275 0.010438
10.09941 9.66288 3.94991 0.001983 -0.016684 0.018374
8.61416 11.69300 4.17037 -0.008572 0.007369 -0.019463
7.82375 11.58054 3.02229 -0.005626 0.003362 0.000382
7.03348 12.65228 2.60481 0.010172 -0.015302 0.008298
7.03526 0.36957 3.35001 -0.005078 0.004316 -0.009692
7.86857 0.49465 4.46690 -0.006015 -0.009003 -0.009278
8.65809 12.90447 4.87285 -0.001640 0.015467 0.011862
5.58727 1.72855 1.95174 0.021089 -0.018817 0.003979
4.40043 2.45861 2.06024 -0.003730 0.011471 -0.005591
3.75508 2.86932 0.89637 0.020918 -0.010980 0.004779
4.27581 2.54618 13.17719 -0.020397 0.007010 -0.009446
5.45972 1.81271 13.09371 -0.003622 0.000995 0.008165
6.13514 1.40942 0.70736 -0.022772 0.019878 -0.023537
12.07453 6.87889 11.01486 0.004346 -0.011317 0.013632
3.38534 8.49969 1.85432 -0.001730 -0.000039 0.001847
6.18626 2.14777 8.88635 0.007109 0.003095 0.011049
8.40833 7.44381 12.41248 -0.008611 -0.015512 -0.007998
13.38073 13.01947 4.43151 -0.005852 -0.006316 0.001237
12.28182 1.05428 10.94614 -0.014520 -0.007617 -0.011531
6.72208 5.63004 4.92540 -0.022676 0.009802 0.015914
3.76525 9.66293 9.51539 0.001326 -0.001242 -0.001595
12.04906 5.04146 7.37986 -0.003939 0.007061 -0.018987
9.30744 10.57483 4.69081 0.005047 -0.016265 0.027869
3.79066 11.10238 6.73878 -0.005857 -0.003945 0.007837
12.18667 4.86433 12.17738 -0.002315 0.008856 -0.007173
12.54465 8.98123 10.13829 -0.003854 -0.006069 -0.001210
3.08263 6.25149 2.46565 0.001463 0.007042 -0.003912
3.31832 10.49528 0.61437 0.000402 -0.013993 0.003468
12.25843 11.48156 12.73611 -0.004648 -0.005850 0.008617
7.75298 1.04396 10.24692 -0.004443 -0.001618 0.003693
4.80752 3.82722 8.01788 -0.002309 -0.000105 -0.009069
9.75477 5.74281 13.34294 -0.003020 -0.002661 -0.008688
6.49795 8.42513 11.44181 0.007911 0.001946 -0.006878
10.92604 2.76915 2.59810 -0.004616 0.005714 -0.013128
11.93225 11.29500 5.08622 0.003101 -0.005920 -0.003103
1.50537 1.26774 4.61743 0.012663 0.005685 -0.010995
10.35008 13.31225 10.35369 -0.003635 -0.002350 -0.001306
2.26758 3.70664 11.05667 0.007431 -0.005022 0.016322
1.23367 1.00841 10.88055 -0.001709 -0.001019 0.008375
4.70972 4.42847 5.14371 0.002214 0.003944 0.004454
8.17652 7.44803 4.90313 0.017816 0.006362 -0.006337
2.02890 8.09136 9.19825 -0.005622 -0.005116 -0.001701
5.93371 10.59837 9.41790 0.000803 0.003286 -0.001413
6.21145 1.44374 3.15313 0.000526 0.000977 0.008260
10.53754 5.68304 9.05816 0.012504 -0.005042 -0.036446
13.04903 4.89767 5.25336 -0.007506 0.004058 0.003556
8.77647 10.88244 6.95838 -0.004660 0.009581 -0.000183
10.24439 9.67911 2.74271 -0.000471 0.002815 -0.017193
1.35907 9.91029 11.98373 0.003604 0.000741 0.005119
1.04237 5.26922 0.48052 -0.006757 0.006012 -0.000995
5.21923 10.36700 2.42485 0.006391 0.004536 0.008105
5.39265 11.62296 4.56168 -0.003859 0.008500 0.002271
2.22156 9.21705 6.21450 -0.008252 0.008313 0.001560
2.06336 7.94884 4.08082 -0.002871 0.002420 0.003366
6.50429 11.57619 6.73140 0.000202 -0.001826 0.000794
7.52269 0.08770 7.76036 -0.000337 0.002621 -0.005230
3.60969 1.71977 8.54828 0.003995 0.002368 -0.002088
2.58509 13.15050 7.52822 -0.001329 0.007137 0.002036
5.38300 6.19906 9.72920 -0.002253 0.009440 -0.008189
8.92785 3.29623 11.92113 0.005138 -0.007312 0.008368
10.27965 7.69348 0.77642 -0.003813 0.001461 0.007836
12.01912 9.43285 0.86737 0.006325 0.000697 0.013561
10.16680 11.48431 11.10701 0.004651 0.007985 -0.004876
8.43260 9.73694 10.98175 0.001148 -0.001190 -0.004933
1.24917 11.84861 0.14277 -0.002754 -0.003813 0.003653
1.80572 12.53787 2.46440 0.010021 -0.003291 -0.002963
11.07130 13.06804 3.28094 -0.006667 0.002534 -0.004611
10.51546 12.28188 1.00605 -0.006513 -0.003296 -0.003430
1.47857 1.83092 7.64558 -0.009003 -0.006423 0.007130
10.91985 12.22825 7.74849 -0.003169 0.003998 -0.003986
9.80669 1.10786 11.98518 -0.012581 0.002601 0.003119
9.15749 1.88647 0.68839 -0.003334 0.009333 0.000385
13.28181 2.67076 1.62627 -0.006126 0.007709 -0.001712
0.48227 1.85413 12.93384 0.010340 -0.003674 0.006266
8.94705 4.07657 1.18698 0.000959 -0.001685 -0.019483
7.04572 5.25747 2.25174 -0.006441 -0.000388 -0.010153
8.51558 4.13339 6.13289 -0.002997 0.001874 0.000646
10.40465 2.90145 5.05948 0.010501 -0.005005 0.006676
7.26226 9.10209 7.25158 -0.003325 0.000244 -0.001623
3.14494 6.15240 7.19906 -0.006232 -0.009379 -0.003464
1.11953 10.13691 9.33103 -0.004661 0.000947 -0.005456
13.42859 12.13304 9.97724 -0.005211 -0.000237 -0.003991
3.59051 0.31857 11.58506 -0.002341 -0.003477 -0.006351
4.75682 11.67040 11.07517 0.004038 0.001045 -0.002144
13.23782 3.36834 11.25619 0.003059 0.001585 0.005687
11.51381 3.43226 9.46606 0.004837 -0.000672 0.004035
1.17861 5.00493 6.95592 -0.006803 -0.009936 0.026404
2.91552 4.39857 8.60950 0.019477 -0.007038 -0.002649
11.82039 7.27704 3.75238 -0.002591 -0.000060 0.006690
9.73500 8.43130 8.24753 0.001030 0.007150 0.007763
7.80078 10.63984 2.47266 0.001388 0.004502 -0.005558
6.38306 12.53554 1.73973 -0.009301 0.003158 -0.008166
7.85122 1.43250 5.01728 0.008764 0.011836 0.020461
9.28101 13.00090 5.75962 0.011075 -0.010583 -0.000122
4.01745 2.70892 3.05080 0.001916 0.003282 -0.003366
2.83807 3.45512 0.97650 -0.002259 0.000267 -0.000053
5.87643 1.53703 12.12467 -0.005419 -0.005669 -0.000598
7.07202 0.85946 0.62843 -0.005202 -0.000137 -0.001331
11.29702 6.62417 10.39819 -0.025470 -0.007471 -0.016233
3.75312 2.87012 12.27797 0.014070 -0.009595 0.023077
-----------------------------------------------------------------------------------
total drift: -0.020941 -0.048776 0.060773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6212442354 eV
energy without entropy= -1428.6711445291 energy(sigma->0) = -1428.63787767
d Force = 0.2172189E-03[-0.968E-04, 0.531E-03] d Energy = 0.2590093E-03-0.418E-04
d Force =-0.1002506E+01[-0.100E+01,-0.100E+01] d Ewald =-0.1002507E+01 0.361E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2810997E-03 (-0.1201259E-01)
number of electron 692.0000062 magnetization
augmentation part 29.5067250 magnetization
free energy = -0.142862152535E+04 energy without entropy= -0.142867142191E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2043745E-03 (-0.2540255E-03)
number of electron 692.0000062 magnetization
augmentation part 29.5064965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
0.9717
free energy = -0.142862172972E+04 energy without entropy= -0.142867166140E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1237745E-04 (-0.6499401E-05)
number of electron 692.0000062 magnetization
augmentation part 29.5065477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
0.9514 1.9909
free energy = -0.142862171734E+04 energy without entropy= -0.142867160523E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2167508E-06 (-0.2927806E-05)
number of electron 692.0000062 magnetization
augmentation part 29.5065477 magnetization
free energy = -0.142862171713E+04 energy without entropy= -0.142867165797E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1522 2 -55.2401 3 -55.2573 4 -57.1721 5 -55.1037
6 -55.3070 7 -55.3230 8 -55.2080 9 -57.2462 10 -57.2663
11 -55.3555 12 -54.4393 13 -54.3223 14 -55.8719 15 -54.3741
16 -54.4909 17 -55.6876 18 -54.2640 19 -54.3667 20 -55.4105
21 -54.4205 22 -54.2576 23 -57.4307 24 -55.5412 25 -55.5393
26 -57.4761 27 -55.4420 28 -55.5481 29 -55.5138 30 -55.3609
31 -57.4101 32 -57.4573 33 -55.3336 34 -54.1348 35 -54.0861
36 -55.4499 37 -53.8993 38 -54.1605 39 -55.5903 40 -54.1563
41 -54.3235 42 -55.2725 43 -54.2827 44 -54.1440 45 -57.3205
46 -55.3445 47 -55.4263 48 -57.3140 49 -55.2946 50 -55.4985
51 -55.2668 52 -55.2115 53 -56.9552 54 -57.5113 55 -55.3850
56 -54.2170 57 -54.3084 58 -55.7157 59 -54.1917 60 -54.2868
61 -55.9962 62 -54.3996 63 -54.5746 64 -55.4219 65 -54.6794
66 -54.5217 67 -57.2366 68 -55.4068 69 -55.4038 70 -57.2933
71 -55.2433 72 -55.3476 73 -55.3945 74 -55.3266 75 -57.3324
76 -57.1820 77 -55.3165 78 -54.1785 79 -54.2344 80 -55.7604
81 -54.1479 82 -54.1978 83 -56.4633 84 -55.0455 85 -55.0417
86 -56.0538 87 -55.1952 88 -54.6326 89 -57.8835 90 -55.6122
91 -55.6176 92 -57.7297 93 -55.4262 94 -55.4542 95 -55.4331
96 -55.4122 97 -57.3583 98 -57.3097 99 -55.4671 100 -54.5599
101 -54.4500 102 -55.8827 103 -54.3296 104 -54.5366 105 -55.4870
106 -53.8146 107 -53.8767 108 -53.6813 109 -54.0040 110 -54.0721
111 -70.2755 112 -70.6231 113 -70.9147 114 -70.8774 115 -70.7021
116 -70.5736 117 -70.6072 118 -70.7022 119 -71.1995 120 -70.8121
121 -77.2588 122 -75.8441 123 -75.8165 124 -75.9479 125 -76.0034
126 -76.8736 127 -76.1029 128 -76.1960 129 -76.1505 130 -76.1597
131 -77.3017 132 -76.1006 133 -75.9492 134 -75.5372 135 -75.7632
136 -77.1983 137 -75.8659 138 -76.0266 139 -76.0158 140 -75.8892
141 -77.1560 142 -76.7049 143 -76.4536 144 -76.0738 145 -75.9991
146 -37.9593 147 -38.1156 148 -37.6252 149 -37.6365 150 -37.7581
151 -37.7679 152 -37.4823 153 -37.5145 154 -37.7562 155 -37.6556
156 -38.4153 157 -38.2220 158 -37.2920 159 -37.4197 160 -36.9711
161 -37.2965 162 -37.3398 163 -37.4342 164 -37.5881 165 -37.4534
166 -38.2934 167 -38.1254 168 -37.2518 169 -37.7278 170 -37.4195
171 -37.4476 172 -37.6299 173 -37.7315 174 -38.0404 175 -37.8699
176 -38.1808 177 -38.2740 178 -37.2739 179 -37.6876 180 -37.3825
181 -37.2108 182 -37.8909 183 -38.1250 184 -38.1927 185 -37.7544
186 -38.3376 187 -38.3749 188 -37.7157 189 -37.7616 190 -37.6129
191 -37.8270 192 -36.9082 193 -37.0636 194 -37.3471 195 -37.5981
196 -39.8511 197 -36.8270
E-fermi : -0.4108 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9945 2.00000
2 -22.6707 2.00000
3 -22.6492 2.00000
4 -22.6273 2.00000
5 -22.5923 2.00000
6 -22.5782 2.00000
7 -22.5765 2.00000
8 -22.5436 2.00000
9 -22.4701 2.00000
10 -22.4491 2.00000
11 -22.4025 2.00000
12 -22.3982 2.00000
13 -22.3530 2.00000
14 -22.2797 2.00000
15 -22.2259 2.00000
16 -22.1050 2.00000
17 -22.0890 2.00000
18 -21.9869 2.00000
19 -21.9377 2.00000
20 -21.8956 2.00000
21 -21.8831 2.00000
22 -21.8694 2.00000
23 -21.7998 2.00000
24 -21.7401 2.00000
25 -21.4951 2.00000
26 -20.2832 2.00000
27 -19.9521 2.00000
28 -19.8871 2.00000
29 -19.8841 2.00000
30 -19.7738 2.00000
31 -19.7321 2.00000
32 -19.7319 2.00000
33 -19.6941 2.00000
34 -19.6520 2.00000
35 -19.3879 2.00000
36 -18.1707 2.00000
37 -18.1032 2.00000
38 -17.9756 2.00000
39 -17.9334 2.00000
40 -17.7532 2.00000
41 -17.2901 2.00000
42 -17.1317 2.00000
43 -17.1155 2.00000
44 -16.9835 2.00000
45 -16.9062 2.00000
46 -16.8465 2.00000
47 -16.7663 2.00000
48 -16.6896 2.00000
49 -16.5929 2.00000
50 -16.4168 2.00000
51 -16.0282 2.00000
52 -15.9557 2.00000
53 -15.8611 2.00000
54 -15.7552 2.00000
55 -15.6233 2.00000
56 -15.3655 2.00000
57 -15.2783 2.00000
58 -15.2527 2.00000
59 -15.0708 2.00000
60 -15.0085 2.00000
61 -14.9915 2.00000
62 -14.7868 2.00000
63 -14.7581 2.00000
64 -14.7237 2.00000
65 -14.4242 2.00000
66 -14.3445 2.00000
67 -14.2876 2.00000
68 -14.2189 2.00000
69 -14.1987 2.00000
70 -14.1781 2.00000
71 -14.0870 2.00000
72 -14.0287 2.00000
73 -13.9893 2.00000
74 -13.9723 2.00000
75 -13.9293 2.00000
76 -13.8713 2.00000
77 -13.7169 2.00000
78 -13.6603 2.00000
79 -13.4957 2.00000
80 -13.3918 2.00000
81 -13.0464 2.00000
82 -12.9225 2.00000
83 -12.8899 2.00000
84 -12.7848 2.00000
85 -12.6629 2.00000
86 -12.5667 2.00000
87 -12.5492 2.00000
88 -12.5107 2.00000
89 -12.4500 2.00000
90 -12.2898 2.00000
91 -12.1756 2.00000
92 -12.0055 2.00000
93 -11.9668 2.00000
94 -11.7451 2.00000
95 -11.7014 2.00000
96 -11.6220 2.00000
97 -11.4685 2.00000
98 -11.4524 2.00000
99 -11.3332 2.00000
100 -11.2070 2.00000
101 -11.1680 2.00000
102 -11.0730 2.00000
103 -11.0448 2.00000
104 -10.9948 2.00000
105 -10.9760 2.00000
106 -10.8990 2.00000
107 -10.8350 2.00000
108 -10.6940 2.00000
109 -10.6527 2.00000
110 -10.5736 2.00000
111 -10.5511 2.00000
112 -10.5310 2.00000
113 -10.4227 2.00000
114 -10.3794 2.00000
115 -10.3370 2.00000
116 -10.2751 2.00000
117 -10.2684 2.00000
118 -10.2045 2.00000
119 -10.1892 2.00000
120 -10.1057 2.00000
121 -10.0612 2.00000
122 -10.0070 2.00000
123 -9.9234 2.00000
124 -9.8048 2.00000
125 -9.7130 2.00000
126 -9.5747 2.00000
127 -9.4765 2.00000
128 -9.4198 2.00000
129 -9.3306 2.00000
130 -9.2200 2.00000
131 -9.1749 2.00000
132 -9.1172 2.00000
133 -9.0960 2.00000
134 -9.0448 2.00000
135 -8.9506 2.00000
136 -8.8659 2.00000
137 -8.8193 2.00000
138 -8.8028 2.00000
139 -8.7901 2.00000
140 -8.7116 2.00000
141 -8.6986 2.00000
142 -8.4680 2.00000
143 -8.4035 2.00000
144 -8.3545 2.00000
145 -8.2865 2.00000
146 -8.1455 2.00000
147 -8.1072 2.00000
148 -8.0797 2.00000
149 -8.0168 2.00000
150 -7.9027 2.00000
151 -7.8657 2.00000
152 -7.8444 2.00000
153 -7.7975 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3808.61611 112.22583 -2897.27329 -174.95594 2272.92045 1136.93624
Hartree 6018.93507 9683.37564 6563.12087 -305.59686 1163.71338 217.59485
E(xc) -2772.54646 -2774.33135 -2771.87910 1.02793 5.80300 4.92057
Local -10843.54523-18518.17258-12351.11019 508.01078 -3365.24418 -1274.50810
n-local -1259.71581 -1258.61872 -1257.96520 -8.22796 0.10652 -5.24901
augment 137.09766 139.34215 140.85049 -0.37128 2.28080 0.25209
Kinetic 11612.03192 11703.56074 11659.05274 -17.70436 -81.46425 -75.39873
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5445700 -16.8039076 -19.3893009 2.1823216 -1.8842791 4.5479197
in kB -13.3988428 -10.9592421 -12.6453946 1.4232755 -1.2288969 2.9660811
external PRESSURE = -12.3344931 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.120E+02 -.731E+01 0.423E+02 -.113E+02 0.762E+01 -.482E+02 -.700E+00 -.315E+00 0.589E+01 0.889E-03 0.218E-03 0.731E-05
0.485E+02 -.343E+02 0.471E+02 -.523E+02 0.371E+02 -.504E+02 0.386E+01 -.285E+01 0.328E+01 0.709E-03 0.445E-03 0.899E-04
-.214E+01 0.149E+02 -.596E+02 0.172E+01 -.147E+02 0.653E+02 0.417E+00 -.200E+00 -.569E+01 0.265E-03 0.244E-03 0.456E-03
-.379E+02 0.285E+02 -.380E+02 0.419E+02 -.312E+02 0.411E+02 -.401E+01 0.268E+01 -.316E+01 0.182E-03 0.161E-03 0.451E-03
-.403E+02 -.251E+02 -.982E+01 0.450E+02 0.287E+02 0.991E+01 -.473E+01 -.360E+01 -.913E-01 0.298E-03 0.474E-04 0.345E-03
0.555E+02 0.319E+02 0.184E+02 -.603E+02 -.352E+02 -.185E+02 0.486E+01 0.337E+01 0.992E-01 -.317E-03 0.200E-03 0.206E-03
0.415E+02 0.310E+02 0.384E+02 -.447E+02 -.355E+02 -.408E+02 0.323E+01 0.445E+01 0.242E+01 -.179E-03 0.183E-03 0.334E-03
0.480E+02 0.298E+02 0.108E+02 -.539E+02 -.298E+02 -.117E+02 0.588E+01 0.274E-01 0.835E+00 -.132E-03 -.486E-04 0.540E-03
-.456E+02 -.330E+02 -.481E+02 0.484E+02 0.373E+02 0.509E+02 -.282E+01 -.426E+01 -.280E+01 -.524E-03 -.529E-03 -.545E-03
-.678E+02 -.656E+01 -.527E+02 0.736E+02 0.588E+01 0.542E+02 -.575E+01 0.678E+00 -.155E+01 -.207E-03 -.146E-04 0.107E-04
0.628E+01 -.260E+02 -.577E+02 -.799E+01 0.277E+02 0.629E+02 0.170E+01 -.166E+01 -.519E+01 -.783E-03 -.306E-03 0.322E-03
0.735E+02 0.114E+02 -.216E+00 -.792E+02 -.122E+02 0.136E+01 0.573E+01 0.788E+00 -.114E+01 -.322E-03 -.189E-03 0.290E-03
-.337E+02 -.268E+02 0.655E+02 0.352E+02 0.293E+02 -.706E+02 -.151E+01 -.246E+01 0.515E+01 -.104E-03 0.638E-04 0.143E-03
-.413E+02 -.185E+02 0.142E+02 0.471E+02 0.196E+02 -.152E+02 -.576E+01 -.110E+01 0.100E+01 -.615E-03 0.687E-04 0.419E-05
-.406E+02 0.220E+02 0.638E+02 0.429E+02 -.234E+02 -.690E+02 -.231E+01 0.138E+01 0.525E+01 0.151E-03 0.798E-04 -.214E-03
0.241E+02 -.180E+02 -.573E+02 -.265E+02 0.194E+02 0.626E+02 0.242E+01 -.139E+01 -.521E+01 0.324E-03 -.612E-04 0.330E-03
0.229E+02 0.501E+02 0.551E+02 -.230E+02 -.551E+02 -.581E+02 0.633E-01 0.505E+01 0.298E+01 0.329E-03 -.647E-03 -.751E-03
0.379E+02 0.217E+02 0.618E+02 -.414E+02 -.223E+02 -.664E+02 0.350E+01 0.640E+00 0.465E+01 -.116E-04 -.159E-02 -.124E-02
0.105E+00 -.465E+02 -.373E+02 -.224E+00 0.516E+02 0.402E+02 0.127E+00 -.508E+01 -.293E+01 0.108E-02 0.619E-03 0.142E-02
-.273E+02 -.342E+02 -.471E+02 0.306E+02 0.347E+02 0.519E+02 -.330E+01 -.504E+00 -.481E+01 0.685E-03 0.236E-03 0.675E-03
0.380E+02 -.162E+02 -.446E+02 -.401E+02 0.175E+02 0.500E+02 0.206E+01 -.137E+01 -.535E+01 -.166E-02 0.107E-02 0.765E-03
0.441E+02 -.295E+02 -.177E+02 -.489E+02 0.326E+02 0.182E+02 0.481E+01 -.311E+01 -.446E+00 -.936E-03 0.480E-03 -.564E-04
-.142E+02 0.258E+02 0.250E+02 0.164E+02 -.273E+02 -.301E+02 -.220E+01 0.150E+01 0.508E+01 0.838E-03 -.373E-03 -.124E-02
-.397E+02 0.359E+02 0.210E+02 0.446E+02 -.388E+02 -.215E+02 -.494E+01 0.292E+01 0.480E+00 0.154E-02 -.569E-03 -.153E-02
0.556E+02 0.267E+01 0.318E+02 -.612E+02 -.453E+01 -.362E+02 0.555E+01 0.186E+01 0.437E+01 -.153E-03 0.250E-03 0.254E-03
0.997E+01 -.182E+02 0.173E+02 -.129E+02 0.200E+02 -.222E+02 0.291E+01 -.181E+01 0.484E+01 -.109E-02 0.428E-03 -.149E-02
-----------------------------------------------------------------------------------------------
0.926E+01 0.443E+01 0.605E+02 0.700E-12 -.572E-12 -.249E-13 -.927E+01 -.446E+01 -.604E+02 -.750E-02 -.178E-01 -.423E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61045 5.98709 11.93420 0.012426 -0.010447 0.017767
0.30166 6.68715 12.53897 0.003776 -0.003259 0.005785
0.39157 7.96076 11.95877 0.002654 -0.005963 0.002241
12.78632 8.07470 10.92320 0.014290 0.010019 0.007613
1.31406 8.90433 12.39616 -0.006759 0.003103 -0.007389
2.12006 8.49089 13.45035 0.002919 -0.000935 -0.002819
2.04256 7.20913 0.47578 -0.002212 0.004213 -0.005985
1.13782 6.25549 0.02555 -0.005546 -0.009194 -0.001348
2.88663 7.18090 1.69754 -0.001123 0.005405 0.003950
3.00993 9.32250 0.75657 0.009371 0.004034 0.010735
3.64877 9.07717 3.12776 0.002414 -0.000737 -0.004658
4.58620 10.09849 3.26796 -0.001629 -0.002207 -0.003135
4.67802 10.80833 4.46669 0.007449 0.002109 -0.004139
3.82546 10.47620 5.51745 0.001508 0.004941 0.002836
2.89422 9.43769 5.38544 0.008483 0.007673 0.002171
2.80528 8.73885 4.19519 0.006655 0.015865 0.010071
4.47104 12.27607 7.04473 0.003224 0.001743 -0.004409
5.85912 12.37919 7.08119 0.010830 -0.000489 0.004983
6.43952 0.03358 7.66564 -0.002013 -0.001588 0.005169
5.62804 1.03810 8.19575 -0.004773 0.001414 -0.006442
4.23550 0.94238 8.11618 -0.003339 -0.007776 -0.000937
3.66260 13.29483 7.53714 0.000068 -0.004475 0.004441
7.17545 2.05991 9.90136 0.002633 0.002213 0.005252
7.29625 3.43073 10.47030 -0.002678 -0.006694 -0.003273
6.34207 4.24646 9.85412 0.001130 -0.002180 0.000736
5.65819 3.44939 8.81236 0.006675 0.010273 0.009169
6.14120 5.57851 10.20382 0.006260 0.000172 -0.001383
7.01327 6.06039 11.17218 0.006239 0.012292 0.004584
7.98780 5.25225 11.76334 0.002777 0.006757 0.004050
8.15366 3.90640 11.45643 -0.003790 0.005337 0.005166
8.84069 6.10518 12.61948 0.000387 0.005374 -0.008267
7.20862 7.45434 11.65528 0.001485 -0.002957 -0.009274
9.26805 8.56336 12.61207 0.000284 0.002751 0.002524
10.26186 8.50513 0.05766 -0.001035 -0.002324 -0.002478
11.25045 9.47900 0.09867 0.010628 0.008502 0.001852
11.22960 10.53576 12.72989 0.006518 -0.000010 0.005954
10.20452 10.63703 11.78877 0.020404 0.004344 0.001730
9.22620 9.64993 11.72342 0.009934 0.001226 -0.001753
12.58123 11.97408 0.45771 -0.010070 -0.005435 0.002208
0.44925 12.10529 0.83818 -0.002700 -0.004524 -0.024302
0.76455 12.50281 2.14332 0.004227 0.001964 0.002474
13.20271 12.80225 3.03307 -0.005813 0.002300 0.012357
11.86972 12.77638 2.60020 0.006818 -0.000222 -0.014998
11.55394 12.34922 1.32622 0.007534 0.003792 0.001217
12.54576 12.32594 5.32750 -0.000376 0.002524 0.000367
12.60257 13.03944 6.60851 0.007587 -0.003994 -0.006021
0.18836 0.48573 6.54296 -0.003650 -0.010192 0.007071
0.67171 0.53585 5.11860 -0.002208 -0.000239 -0.003583
0.61175 1.17202 7.67822 0.009668 0.006968 0.007731
13.31555 0.96697 8.82937 -0.002238 0.001391 0.008208
12.15074 0.20482 8.80606 0.005244 0.003520 -0.005930
11.78214 12.89657 7.71571 -0.006671 -0.006708 -0.002541
11.45778 0.30808 10.10217 -0.001368 0.006574 0.014539
0.04759 1.49215 10.24490 0.005776 0.002393 -0.009971
11.92139 1.47189 12.26312 0.009905 0.003056 -0.017212
10.57160 1.48292 12.66191 -0.000997 -0.001298 -0.005306
10.20518 1.92851 0.39323 0.003152 0.003766 0.010404
11.17540 2.39410 1.28288 -0.016955 0.002520 0.004365
12.52124 2.35801 0.90813 -0.012930 0.002015 0.017211
12.89505 1.89055 13.18885 -0.008482 0.002664 0.008845
9.78175 3.38721 3.05518 0.000225 -0.002824 -0.005968
8.82650 4.03667 2.26531 -0.001915 -0.001329 -0.010675
7.76544 4.71913 2.86875 0.002283 -0.003954 0.001598
7.64507 4.75651 4.25665 -0.008294 0.002029 -0.006710
8.59614 4.09126 5.04370 0.002670 -0.001314 0.006019
9.65201 3.40752 4.45292 0.003146 -0.002966 -0.017005
5.41006 5.37525 5.43520 0.006079 -0.002988 -0.008939
5.13376 6.51503 6.38567 0.006520 -0.001586 -0.008032
6.24248 7.36983 6.37620 0.007193 -0.007824 -0.009598
7.18551 6.88356 5.34527 0.000803 0.010144 0.001387
6.38834 8.45062 7.24315 0.004782 -0.002886 -0.010157
5.31916 8.65852 8.10257 -0.008097 -0.009201 -0.002605
4.16529 7.87272 8.06312 -0.004449 0.002339 0.008904
4.04056 6.76887 7.21586 -0.001024 -0.002054 -0.004571
3.16490 8.49470 8.97875 -0.001169 -0.010234 -0.005659
5.12149 9.75759 9.07811 -0.005741 0.001739 0.001619
3.05919 10.78352 10.05513 -0.006671 -0.002317 -0.002898
1.69500 10.93837 9.78581 -0.005049 -0.003107 -0.002059
1.02699 12.10860 10.13743 -0.002585 -0.003036 0.000889
1.73161 13.18806 10.67793 -0.003504 -0.004535 -0.000241
3.06090 12.98868 11.06656 -0.004489 0.005331 0.002238
3.71751 11.79121 10.78121 -0.001742 0.003780 0.003363
1.49930 3.64068 10.09030 0.023261 -0.003973 0.005293
0.09725 3.06758 10.24663 0.005357 -0.014789 0.007336
12.57099 3.59599 9.26080 0.009761 0.008674 -0.004779
12.96869 4.30938 8.18167 -0.006627 -0.001620 -0.004155
0.90698 4.53004 7.89982 -0.007806 -0.005286 -0.006016
1.86371 4.18399 8.79108 -0.003449 0.009037 -0.025724
11.08469 5.88128 7.97426 0.006987 0.004472 -0.006079
10.87349 7.00171 7.05234 -0.005368 0.006726 0.000678
11.51577 6.71122 5.83983 0.000873 -0.003654 -0.007570
12.30181 5.46643 6.03012 0.000573 -0.009847 0.002321
11.38868 7.53161 4.72135 -0.005342 0.011734 -0.005364
10.63125 8.68001 4.93192 0.003463 -0.000644 -0.007303
10.10895 9.01607 6.18244 0.001190 0.002118 0.012689
10.18807 8.18434 7.28747 -0.004957 0.001078 -0.001865
9.33216 10.26375 6.05423 0.000386 -0.016713 0.016119
10.09924 9.66288 3.95031 0.004550 -0.019089 0.002517
8.61388 11.69311 4.17033 0.003028 -0.010405 -0.011654
7.82385 11.58017 3.02214 -0.006525 0.006813 0.002398
7.03389 12.65223 2.60499 -0.002483 -0.012296 -0.004975
7.03547 0.36968 3.35010 -0.002031 -0.004722 -0.011286
7.86882 0.49449 4.46692 -0.010238 0.008095 -0.004432
8.65811 12.90442 4.87295 -0.001267 0.007162 0.006815
5.58754 1.72852 1.95176 0.013719 -0.013201 0.001088
4.40063 2.45894 2.06025 0.013448 0.000085 0.002279
3.75524 2.86942 0.89676 -0.003070 0.004869 -0.002067
4.27552 2.54634 13.17755 -0.013906 0.000610 -0.012849
5.45936 1.81260 13.09405 -0.003187 0.000559 -0.010972
6.13525 1.40927 0.70731 -0.018827 0.017419 -0.015207
12.07482 6.87853 11.01504 -0.001287 -0.006436 0.005725
3.38555 8.49987 1.85460 -0.005096 -0.003488 -0.003451
6.18639 2.14771 8.88668 0.002997 -0.000113 0.009035
8.40859 7.44383 12.41204 -0.002124 -0.005666 -0.005818
13.38064 13.01933 4.43179 -0.004730 -0.003524 0.004933
12.28144 1.05430 10.94597 -0.007015 -0.004973 -0.007915
6.72203 5.63000 4.92535 -0.007834 -0.002342 0.005810
3.76502 9.66266 9.51529 -0.001181 -0.002009 -0.002508
12.04904 5.04163 7.37980 -0.000107 0.001054 -0.012905
9.30728 10.57466 4.69118 -0.001026 -0.005009 0.016697
3.79100 11.10235 6.73895 -0.002371 0.004548 0.012788
12.18675 4.86413 12.17737 -0.002750 0.003499 -0.004743
12.54444 8.98086 10.13828 -0.002601 -0.004194 -0.000852
3.08235 6.25207 2.46646 0.001055 0.001596 0.000545
3.31825 10.49526 0.61468 0.004037 0.002601 0.001342
12.25888 11.48161 12.73679 -0.005823 -0.007482 0.010122
7.75261 1.04379 10.24771 -0.004569 -0.002209 0.005200
4.80788 3.82706 8.01765 0.005076 -0.001536 -0.002437
9.75497 5.74309 13.34256 -0.000116 -0.003830 -0.006832
6.49875 8.42556 11.44097 0.010135 0.000647 -0.007864
10.92591 2.76950 2.59731 -0.009231 0.007179 -0.014429
11.93189 11.29508 5.08634 0.004475 -0.000282 0.001502
1.50551 1.26742 4.61733 0.006927 0.000943 -0.004853
10.34990 13.31213 10.35361 -0.003318 -0.001819 -0.002945
2.26854 3.70619 11.05605 -0.009517 -0.008009 -0.010737
1.23351 1.00809 10.88076 -0.005912 -0.002105 0.005808
4.71012 4.42814 5.14335 0.000607 0.000407 0.003138
8.17683 7.44772 4.90280 -0.001918 -0.004060 0.002794
2.02861 8.09103 9.19818 0.002563 -0.003879 -0.004520
5.93319 10.59864 9.41733 -0.001526 -0.000551 -0.003488
6.21154 1.44372 3.15322 0.001874 0.001369 0.009072
10.53797 5.68307 9.05805 0.000174 -0.009909 -0.007883
13.04848 4.89778 5.25288 -0.010553 0.005052 0.009530
8.77631 10.88231 6.95856 -0.006551 0.011465 0.002410
10.24416 9.67914 2.74291 -0.003060 0.003003 -0.002248
1.35907 9.91014 11.98385 0.003920 0.001228 0.004800
1.04222 5.26946 0.48111 -0.006231 0.002290 0.001363
5.21920 10.36720 2.42493 0.006186 0.004001 0.007951
5.39268 11.62375 4.56185 -0.003276 0.006833 0.000594
2.22154 9.21826 6.21461 -0.013288 0.005050 0.007316
2.06282 7.94932 4.08118 -0.000899 0.004400 0.003678
6.50432 11.57643 6.73140 -0.000083 -0.001708 0.000875
7.52298 0.08797 7.76071 -0.003433 0.002081 -0.006037
3.60977 1.71984 8.54854 0.002973 0.002478 -0.002227
2.58518 13.15060 7.52808 0.000134 0.006744 0.001988
5.38355 6.19935 9.72867 -0.000523 0.006662 -0.007912
8.92763 3.29620 11.92166 0.001980 -0.004203 0.006557
10.27932 7.69343 0.77677 -0.003784 0.003908 0.006092
12.01880 9.43277 0.86851 0.004370 0.001337 0.010482
10.16769 11.48453 11.10729 0.005562 0.006418 -0.003766
8.43360 9.73699 10.98117 0.002343 -0.000790 -0.004180
1.24871 11.84805 0.14336 0.001941 -0.003964 0.001055
1.80575 12.53788 2.46543 0.003705 -0.004258 -0.006656
11.07108 13.06832 3.28150 -0.003635 0.001415 -0.007052
10.51529 12.28153 1.00642 -0.005406 -0.001758 -0.003567
1.47846 1.83079 7.64606 -0.002547 -0.002290 0.005120
10.91960 12.22876 7.74856 -0.008819 -0.001090 -0.004950
9.80648 1.10781 11.98451 -0.007862 0.004366 0.006217
9.15693 1.88690 0.68797 -0.002666 0.008545 -0.000838
13.28082 2.67097 1.62612 0.001504 0.010020 0.003212
0.48236 1.85389 12.93358 0.005000 -0.003414 0.007516
8.94618 4.07681 1.18618 0.001403 -0.002392 -0.013415
7.04504 5.25794 2.25147 -0.002245 -0.004251 -0.005339
8.51625 4.13320 6.13227 -0.004186 0.002202 0.004165
10.40523 2.90127 5.05833 0.004422 -0.000970 0.002764
7.26200 9.10211 7.25133 -0.002871 0.000286 -0.001761
3.14485 6.15210 7.19868 -0.002860 -0.006668 -0.003018
1.11917 10.13677 9.33059 -0.003353 0.002010 -0.004739
13.42835 12.13303 9.97679 -0.004143 -0.000121 -0.003335
3.59030 0.31839 11.58439 0.000042 0.000326 -0.003565
4.75668 11.67026 11.07458 0.002613 0.001404 -0.002216
13.23859 3.36817 11.25605 -0.001668 0.006963 0.022717
11.51397 3.43229 9.46624 0.000759 -0.002018 0.006226
1.17848 5.00484 6.95594 -0.003693 -0.005820 0.018624
2.91582 4.39801 8.60880 0.011406 -0.008875 0.000057
11.82007 7.27690 3.75268 -0.000816 -0.000357 0.001305
9.73502 8.43169 8.24765 0.001980 0.004917 0.008424
7.80075 10.63941 2.47239 0.002038 0.008596 -0.002529
6.38313 12.53541 1.73978 -0.003103 0.005334 -0.000574
7.85157 1.43237 5.01770 0.008226 0.006315 0.015791
9.28114 13.00044 5.75958 0.011839 -0.009427 0.002245
4.01805 2.70923 3.05081 -0.000045 0.004479 0.000510
2.83770 3.45540 0.97683 0.012356 -0.008453 0.000289
5.87573 1.53662 12.12451 -0.009792 -0.002457 0.010486
7.07230 0.85919 0.62819 -0.012411 0.003363 -0.001291
11.29714 6.62393 10.39826 -0.019986 -0.006670 -0.011435
3.75269 2.86995 12.27823 0.014753 -0.009738 0.025601
-----------------------------------------------------------------------------------
total drift: -0.017705 -0.050474 0.064707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6217171269 eV
energy without entropy= -1428.6716579711 energy(sigma->0) = -1428.63836408
d Force = 0.4323805E-03[ 0.293E-03, 0.572E-03] d Energy = 0.4728916E-03-0.405E-04
d Force =-0.6967205E+00[-0.697E+00,-0.697E+00] d Ewald =-0.6967204E+00-0.106E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000473 1 .order -0.000432 -0.000572 -0.000293
(g-gl).g = 0.247E-02 g.g = 0.254E-02 gl.gl = 0.254E-02
g(Force) = 0.254E-02 g(Stress)= 0.000E+00 ortho =-0.284E-03
gamma = 0.97397
trial = 0.25229
opt step = 0.36900 (harmonic = 0.51803) maximal distance =0.00177200
next E = -1428.621789 (d E = -0.00054)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7403333E-04 (-0.2565080E-02)
number of electron 692.0000063 magnetization
augmentation part 29.5065247 magnetization
free energy = -0.142862179138E+04 energy without entropy= -0.142867168759E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.4358710E-04 (-0.5456175E-04)
number of electron 692.0000063 magnetization
augmentation part 29.5064135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9801
0.9801
free energy = -0.142862183496E+04 energy without entropy= -0.142867176712E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.2453147E-05 (-0.1315951E-05)
number of electron 692.0000063 magnetization
augmentation part 29.5064135 magnetization
free energy = -0.142862183251E+04 energy without entropy= -0.142867173767E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.3070 7 -55.3229 8 -55.2081 9 -57.2464 10 -57.2667
11 -55.3548 12 -54.4388 13 -54.3221 14 -55.8714 15 -54.3734
16 -54.4905 17 -55.6876 18 -54.2641 19 -54.3670 20 -55.4105
21 -54.4208 22 -54.2580 23 -57.4309 24 -55.5414 25 -55.5395
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31 -57.4104 32 -57.4576 33 -55.3338 34 -54.1350 35 -54.0867
36 -55.4506 37 -53.8992 38 -54.1603 39 -55.5910 40 -54.1565
41 -54.3238 42 -55.2729 43 -54.2832 44 -54.1446 45 -57.3205
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51 -55.2671 52 -55.2120 53 -56.9556 54 -57.5111 55 -55.3857
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116 -70.5749 117 -70.6083 118 -70.7014 119 -71.2000 120 -70.8120
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131 -77.2989 132 -76.1008 133 -75.9485 134 -75.5378 135 -75.7624
136 -77.1976 137 -75.8661 138 -76.0259 139 -76.0165 140 -75.8878
141 -77.1541 142 -76.7059 143 -76.4531 144 -76.0739 145 -75.9979
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151 -37.7672 152 -37.4820 153 -37.5148 154 -37.7567 155 -37.6555
156 -38.4148 157 -38.2215 158 -37.2919 159 -37.4197 160 -36.9708
161 -37.2961 162 -37.3401 163 -37.4335 164 -37.5882 165 -37.4534
166 -38.2949 167 -38.1268 168 -37.2516 169 -37.7284 170 -37.4203
171 -37.4471 172 -37.6300 173 -37.7316 174 -38.0406 175 -37.8687
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181 -37.2104 182 -37.8937 183 -38.1255 184 -38.1943 185 -37.7534
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191 -37.8278 192 -36.9084 193 -37.0612 194 -37.3448 195 -37.5973
196 -39.8502 197 -36.8263
E-fermi : -0.4106 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.032 -0.314 -0.105 -0.004 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3809.00854 112.17847 -2896.51132 -174.71560 2273.02005 1137.06096
Hartree 6018.83775 9683.41113 6563.58401 -305.42383 1163.85511 217.55751
E(xc) -2772.54707 -2774.33066 -2771.87678 1.02823 5.80304 4.92144
Local -10843.12398-18518.17828-12352.28449 507.61416 -3365.49190 -1274.57676
n-local -1259.69836 -1258.61730 -1257.96667 -8.22089 0.10470 -5.24977
augment 137.09578 139.34126 140.84717 -0.37272 2.28024 0.25241
Kinetic 11612.01671 11703.55904 11659.01636 -17.73508 -81.45580 -75.43002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6133323 -16.8219468 -19.3773393 2.1742843 -1.8845591 4.5357753
in kB -13.4436885 -10.9710070 -12.6375934 1.4180338 -1.2290795 2.9581607
external PRESSURE = -12.3507629 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.486E+02 -.129E+02 -.772E+02 0.521E+02 0.141E+02 0.794E+02 -.352E+01 -.114E+01 -.227E+01 0.215E-03 -.964E-04 -.205E-03
-.559E+02 0.706E+02 -.963E+02 0.565E+02 -.712E+02 0.969E+02 -.508E+00 0.651E+00 -.582E+00 0.583E-03 -.135E-03 -.101E-02
-.526E+02 -.259E+02 -.191E+02 0.532E+02 0.270E+02 0.189E+02 -.603E+00 -.106E+01 0.213E+00 -.246E-03 0.711E-04 -.108E-02
-.294E+02 -.400E+01 -.463E+01 0.330E+02 0.485E+01 0.728E+01 -.354E+01 -.844E+00 -.264E+01 0.280E-03 0.135E-03 -.166E-03
-.560E+02 -.770E+02 -.366E+01 0.562E+02 0.804E+02 0.199E+01 -.183E+00 -.337E+01 0.167E+01 0.949E-03 0.643E-03 0.558E-04
-.604E+02 -.833E+01 0.345E+01 0.598E+02 0.881E+01 -.460E+01 0.525E+00 -.475E+00 0.114E+01 -.294E-03 0.485E-03 -.981E-03
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-----------------------------------------------------------------------------------------------
0.923E+01 0.441E+01 0.604E+02 -.108E-12 -.625E-12 -.746E-12 -.924E+01 -.447E+01 -.604E+02 -.901E-02 0.111E-01 0.311E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61051 5.98698 11.93428 0.013642 -0.010083 0.018632
0.30170 6.68707 12.53916 0.003840 -0.002266 0.005887
0.39167 7.96068 11.95889 0.000794 -0.005711 0.000794
12.78636 8.07464 10.92325 0.014819 0.006858 0.009384
1.31412 8.90427 12.39621 -0.004461 0.002119 -0.004561
2.12022 8.49084 13.45047 0.000495 0.002094 -0.006745
2.04269 7.20917 0.47591 -0.003864 0.001314 -0.004846
1.13785 6.25550 0.02578 -0.005930 -0.006940 -0.002566
2.88661 7.18101 1.69776 -0.000625 0.007580 0.002758
3.00999 9.32257 0.75669 0.008039 -0.003043 0.011480
3.64872 9.07720 3.12778 0.004686 0.003892 0.002753
4.58623 10.09858 3.26804 -0.002696 -0.003226 -0.003500
4.67821 10.80855 4.46673 0.003085 -0.000390 -0.002063
3.82558 10.47637 5.51754 0.001660 0.002708 -0.001532
2.89420 9.43790 5.38554 0.011582 0.010575 -0.000847
2.80517 8.73900 4.19533 0.007414 0.016198 0.007436
4.47111 12.27621 7.04472 0.004025 -0.001400 -0.004252
5.85916 12.37932 7.08121 0.013027 -0.001575 0.004296
6.43963 0.03365 7.66568 -0.003450 -0.001190 0.006374
5.62801 1.03804 8.19588 -0.002369 0.004121 -0.005813
4.23547 0.94241 8.11623 -0.000557 -0.007879 -0.000168
3.66267 13.29487 7.53713 -0.003653 -0.003171 0.004753
7.17536 2.05985 9.90163 0.001875 0.001294 0.004522
7.29618 3.43066 10.47043 -0.000893 -0.004396 -0.000371
6.34213 4.24644 9.85411 0.001520 -0.000481 0.001593
5.65834 3.44941 8.81242 0.002658 0.008892 0.004602
6.14137 5.57853 10.20365 0.006518 0.003588 -0.000375
7.01340 6.06057 11.17206 0.004733 0.009887 0.000743
7.98781 5.25239 11.76332 0.003361 0.003099 0.003156
8.15359 3.90644 11.45655 -0.003810 0.004775 0.005685
8.84076 6.10527 12.61935 0.000254 0.004445 -0.008946
7.20887 7.45445 11.65503 0.000181 -0.000611 -0.010235
9.26824 8.56334 12.61194 0.000998 0.003671 0.003274
10.26186 8.50511 0.05778 -0.000555 -0.001435 -0.002926
11.25050 9.47901 0.09893 0.010293 0.007447 0.002875
11.22982 10.53577 12.73016 0.005061 -0.000652 0.004452
10.20491 10.63707 11.78886 0.019750 0.002700 0.002392
9.22655 9.64995 11.72328 0.011354 0.000008 -0.000956
12.58126 11.97417 0.45803 -0.011382 -0.005384 0.001677
0.44922 12.10529 0.83845 -0.003361 -0.005286 -0.023038
0.76454 12.50282 2.14354 0.006735 0.002387 0.004911
13.20269 12.80233 3.03318 -0.008613 0.002041 0.014287
11.86963 12.77650 2.60039 0.007758 0.000081 -0.015792
11.55386 12.34934 1.32637 0.008523 0.003658 0.002847
12.54569 12.32593 5.32770 0.000428 0.000857 -0.005384
12.60260 13.03946 6.60860 0.004074 -0.007049 -0.004689
0.18839 0.48565 6.54310 0.000009 -0.007978 0.005267
0.67173 0.53578 5.11872 -0.000558 0.000056 -0.006839
0.61181 1.17200 7.67826 0.005600 0.004040 0.009947
13.31551 0.96692 8.82937 0.000306 0.003702 0.008829
12.15072 0.20492 8.80602 0.000615 0.000639 -0.005926
11.78203 12.89662 7.71567 -0.002845 -0.002065 0.000298
11.45767 0.30813 10.10215 -0.001409 0.005415 0.012383
0.04752 1.49204 10.24492 0.006535 0.004925 -0.009433
11.92133 1.47182 12.26308 0.008586 0.002908 -0.018808
10.57154 1.48287 12.66170 -0.005458 -0.001082 -0.004653
10.20493 1.92854 0.39302 0.005327 0.003324 0.006744
11.17521 2.39414 1.28250 -0.016661 0.004493 0.007787
12.52110 2.35804 0.90796 -0.016682 0.000302 0.012251
12.89501 1.89049 13.18872 -0.006804 0.003212 0.010708
9.78159 3.38727 3.05487 0.001099 -0.003201 -0.010407
8.82624 4.03671 2.26504 -0.003129 -0.000431 -0.011973
7.76519 4.71921 2.86860 0.004067 -0.005102 -0.001991
7.64515 4.75640 4.25646 -0.013921 0.006634 -0.002561
8.59627 4.09116 5.04345 0.001085 0.000035 0.004525
9.65204 3.40749 4.45253 0.006775 -0.005121 -0.014422
5.41018 5.37512 5.43505 0.003582 -0.001394 -0.006778
5.13380 6.51495 6.38551 0.002401 -0.002015 -0.005911
6.24244 7.36976 6.37605 0.008626 -0.005060 -0.008100
7.18549 6.88344 5.34519 0.009438 0.016148 -0.001776
6.38826 8.45058 7.24303 0.003697 -0.003247 -0.010471
5.31908 8.65847 8.10248 -0.007155 -0.009846 -0.003271
4.16525 7.87265 8.06305 -0.005777 -0.000166 0.007202
4.04054 6.76880 7.21575 -0.000292 -0.003123 -0.005884
3.16481 8.49452 8.97865 -0.003283 -0.009428 -0.003154
5.12135 9.75752 9.07796 -0.004904 0.005229 0.002750
3.05903 10.78346 10.05507 -0.005057 -0.004774 -0.004512
1.69487 10.93828 9.78565 -0.006484 -0.002027 -0.002504
1.02688 12.10857 10.13731 -0.003735 -0.005225 -0.000425
1.73153 13.18794 10.67783 -0.004086 -0.003308 0.000416
3.06081 12.98861 11.06638 -0.004706 0.004553 0.001618
3.71740 11.79117 10.78105 -0.000649 0.002722 0.003219
1.49945 3.64049 10.08994 0.029882 -0.005023 0.022948
0.09736 3.06758 10.24680 0.007287 -0.018377 -0.004927
12.57101 3.59598 9.26092 0.011250 0.010845 -0.005490
12.96856 4.30944 8.18176 0.002851 -0.001777 -0.006292
0.90712 4.53005 7.89977 -0.020879 -0.007489 -0.004848
1.86371 4.18386 8.79092 0.006147 0.009048 -0.027645
11.08477 5.88131 7.97438 0.009762 0.008767 -0.019142
10.87342 7.00173 7.05242 -0.000469 0.004279 -0.002809
11.51582 6.71121 5.83979 -0.004805 -0.001375 0.001099
12.30173 5.46649 6.03014 0.003348 -0.012408 -0.002467
11.38859 7.53159 4.72143 -0.004484 0.011560 -0.006451
10.63122 8.67997 4.93200 0.000702 0.002853 -0.003076
10.10893 9.01615 6.18261 0.004402 -0.001662 0.007325
10.18812 8.18434 7.28759 -0.007260 0.004303 -0.000855
9.33211 10.26375 6.05430 0.000473 -0.017221 0.019095
10.09916 9.66288 3.95049 0.005741 -0.020653 -0.004787
8.61376 11.69316 4.17031 0.009100 -0.018949 -0.007274
7.82390 11.58000 3.02208 -0.008064 0.008787 0.002087
7.03408 12.65221 2.60508 -0.007577 -0.012660 -0.011461
7.03557 0.36973 3.35014 -0.002475 -0.006235 -0.012735
7.86893 0.49442 4.46694 -0.010870 0.015504 0.000233
8.65813 12.90439 4.87299 -0.001282 0.004932 0.005502
5.58767 1.72851 1.95177 0.011943 -0.011480 0.003336
4.40072 2.45909 2.06026 0.018610 -0.002930 0.005764
3.75531 2.86946 0.89694 -0.014685 0.012545 -0.003458
4.27538 2.54641 13.17771 -0.011744 -0.002051 -0.015811
5.45919 1.81255 13.09421 -0.001075 -0.001043 -0.019546
6.13529 1.40921 0.70728 -0.016599 0.015470 -0.014616
12.07496 6.87837 11.01513 -0.003439 -0.004657 0.002639
3.38565 8.49995 1.85473 -0.006829 -0.005059 -0.005899
6.18644 2.14769 8.88683 0.001380 -0.001610 0.008658
8.40870 7.44384 12.41183 0.000403 -0.002324 -0.005083
13.38060 13.01926 4.43192 -0.004232 -0.002280 0.007120
12.28126 1.05431 10.94589 -0.003816 -0.004086 -0.006754
6.72200 5.62998 4.92533 -0.001514 -0.007922 0.001287
3.76492 9.66254 9.51524 -0.002851 -0.002787 -0.002875
12.04903 5.04171 7.37978 0.001280 -0.001465 -0.010077
9.30720 10.57457 4.69136 -0.004257 0.000950 0.011576
3.79115 11.10233 6.73903 -0.000663 0.008213 0.015210
12.18679 4.86405 12.17736 -0.002496 0.001831 -0.004018
12.54435 8.98069 10.13828 -0.002478 -0.003500 -0.001150
3.08222 6.25234 2.46683 -0.000015 -0.000157 0.003354
3.31821 10.49524 0.61483 0.005343 0.009298 0.000906
12.25909 11.48164 12.73710 -0.005786 -0.007739 0.009530
7.75244 1.04371 10.24807 -0.006068 -0.002277 0.007031
4.80805 3.82699 8.01754 0.008295 -0.001945 -0.000563
9.75507 5.74322 13.34239 0.001872 -0.004384 -0.006340
6.49912 8.42575 11.44058 0.012192 0.000703 -0.009889
10.92584 2.76966 2.59695 -0.010972 0.008249 -0.015457
11.93172 11.29511 5.08640 0.004715 0.001965 0.003540
1.50557 1.26728 4.61729 0.005167 -0.001145 -0.002300
10.34982 13.31208 10.35358 -0.003229 -0.001761 -0.003418
2.26898 3.70598 11.05576 -0.016280 -0.010072 -0.022040
1.23344 1.00795 10.88086 -0.007790 -0.002779 0.005309
4.71031 4.42798 5.14318 0.000933 -0.000786 0.002618
8.17698 7.44757 4.90264 -0.008953 -0.008567 0.006120
2.02847 8.09088 9.19815 0.005690 -0.003798 -0.005753
5.93295 10.59876 9.41707 -0.003140 -0.000941 -0.005706
6.21159 1.44372 3.15326 0.001915 0.000640 0.007856
10.53817 5.68309 9.05799 -0.004774 -0.011994 0.004149
13.04822 4.89783 5.25266 -0.011981 0.004999 0.011879
8.77624 10.88225 6.95864 -0.007501 0.012219 0.003180
10.24405 9.67915 2.74300 -0.004086 0.003045 0.003051
1.35907 9.91007 11.98391 0.004109 0.001530 0.004691
1.04215 5.26957 0.48139 -0.005999 0.000638 0.002605
5.21919 10.36729 2.42496 0.006190 0.003806 0.007957
5.39269 11.62412 4.56193 -0.003004 0.006052 -0.000070
2.22153 9.21882 6.21465 -0.015636 0.003587 0.010054
2.06257 7.94954 4.08135 -0.000159 0.005221 0.003894
6.50434 11.57654 6.73140 -0.000189 -0.001655 0.001001
7.52311 0.08810 7.76087 -0.004882 0.001771 -0.006324
3.60980 1.71987 8.54866 0.002544 0.002438 -0.002204
2.58523 13.15065 7.52801 0.000922 0.006548 0.002067
5.38381 6.19949 9.72843 0.000306 0.005431 -0.007808
8.92753 3.29618 11.92190 0.000553 -0.002856 0.005913
10.27916 7.69341 0.77694 -0.003807 0.004893 0.005545
12.01865 9.43274 0.86903 0.003220 0.001809 0.009000
10.16809 11.48463 11.10742 0.006084 0.005691 -0.003070
8.43406 9.73701 10.98090 0.002784 -0.000762 -0.003943
1.24851 11.84779 0.14364 0.003926 -0.004056 0.000089
1.80577 12.53789 2.46591 0.000881 -0.004731 -0.008263
11.07097 13.06844 3.28175 -0.002258 0.000845 -0.007998
10.51521 12.28137 1.00660 -0.004709 -0.001191 -0.003463
1.47841 1.83074 7.64628 0.000454 -0.000468 0.004323
10.91948 12.22900 7.74859 -0.011459 -0.003431 -0.005334
9.80638 1.10779 11.98421 -0.005645 0.005212 0.007674
9.15668 1.88710 0.68777 -0.002295 0.008276 -0.001291
13.28036 2.67107 1.62605 0.004999 0.011128 0.005653
0.48240 1.85378 12.93346 0.002684 -0.003363 0.008121
8.94577 4.07692 1.18582 0.001495 -0.002826 -0.010363
7.04473 5.25816 2.25134 -0.000264 -0.006134 -0.002956
8.51655 4.13311 6.13198 -0.004701 0.002325 0.006019
10.40550 2.90119 5.05780 0.001603 0.000881 0.001008
7.26188 9.10212 7.25121 -0.002592 0.000391 -0.001759
3.14480 6.15196 7.19851 -0.001356 -0.005467 -0.002729
1.11900 10.13670 9.33039 -0.002684 0.002535 -0.004324
13.42824 12.13302 9.97658 -0.003556 -0.000056 -0.002972
3.59021 0.31831 11.58408 0.001142 0.002073 -0.002248
4.75662 11.67020 11.07431 0.002001 0.001595 -0.002165
13.23895 3.36809 11.25599 -0.003827 0.009389 0.030748
11.51404 3.43231 9.46632 -0.001256 -0.002663 0.007360
1.17843 5.00479 6.95595 -0.002142 -0.003942 0.015135
2.91596 4.39775 8.60847 0.007488 -0.009879 0.001388
11.81992 7.27684 3.75281 0.000002 -0.000512 -0.001031
9.73503 8.43187 8.24770 0.002498 0.003854 0.008750
7.80073 10.63920 2.47226 0.002254 0.010596 -0.000922
6.38317 12.53536 1.73981 -0.000602 0.006219 0.002834
7.85174 1.43231 5.01789 0.008036 0.003966 0.013860
9.28120 13.00023 5.75957 0.012066 -0.008811 0.003306
4.01833 2.70938 3.05082 -0.001198 0.005153 0.002616
2.83753 3.45553 0.97698 0.019279 -0.012622 0.000540
5.87541 1.53643 12.12444 -0.011610 -0.000962 0.015691
7.07243 0.85907 0.62807 -0.015302 0.004894 -0.001177
11.29720 6.62382 10.39829 -0.017568 -0.006342 -0.009138
3.75250 2.86987 12.27834 0.014800 -0.009521 0.026212
-----------------------------------------------------------------------------------
total drift: -0.020870 -0.047933 0.044701
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6218325110 eV
energy without entropy= -1428.6717376654 energy(sigma->0) = -1428.63846756
d Force = 0.1105393E-03[ 0.855E-04, 0.136E-03] d Energy = 0.1153840E-03-0.484E-05
d Force =-0.3221776E+00[-0.322E+00,-0.322E+00] d Ewald =-0.3221780E+00 0.409E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1224638E-03 (-0.1018119E-01)
number of electron 692.0000064 magnetization
augmentation part 29.5062527 magnetization
free energy = -0.142862171250E+04 energy without entropy= -0.142867164561E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1661804E-03 (-0.2094073E-03)
number of electron 692.0000064 magnetization
augmentation part 29.5060888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0107
1.0107
free energy = -0.142862187868E+04 energy without entropy= -0.142867184562E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1049936E-04 (-0.5467084E-05)
number of electron 692.0000064 magnetization
augmentation part 29.5061300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
0.9601 2.0738
free energy = -0.142862186818E+04 energy without entropy= -0.142867181001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1619774E-06 (-0.2360551E-05)
number of electron 692.0000064 magnetization
augmentation part 29.5061300 magnetization
free energy = -0.142862186802E+04 energy without entropy= -0.142867186938E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1518 2 -55.2400 3 -55.2573 4 -57.1723 5 -55.1037
6 -55.3070 7 -55.3229 8 -55.2078 9 -57.2456 10 -57.2662
11 -55.3539 12 -54.4381 13 -54.3213 14 -55.8705 15 -54.3721
16 -54.4900 17 -55.6874 18 -54.2642 19 -54.3674 20 -55.4108
21 -54.4211 22 -54.2583 23 -57.4307 24 -55.5416 25 -55.5397
26 -57.4758 27 -55.4425 28 -55.5483 29 -55.5139 30 -55.3615
31 -57.4100 32 -57.4573 33 -55.3337 34 -54.1352 35 -54.0865
36 -55.4500 37 -53.8993 38 -54.1607 39 -55.5896 40 -54.1556
41 -54.3235 42 -55.2719 43 -54.2830 44 -54.1441 45 -57.3202
46 -55.3454 47 -55.4272 48 -57.3135 49 -55.2952 50 -55.4989
51 -55.2669 52 -55.2118 53 -56.9554 54 -57.5116 55 -55.3851
56 -54.2172 57 -54.3086 58 -55.7149 59 -54.1910 60 -54.2873
61 -55.9959 62 -54.4008 63 -54.5759 64 -55.4231 65 -54.6801
66 -54.5224 67 -57.2365 68 -55.4064 69 -55.4038 70 -57.2931
71 -55.2433 72 -55.3475 73 -55.3947 74 -55.3268 75 -57.3322
76 -57.1812 77 -55.3168 78 -54.1793 79 -54.2350 80 -55.7605
81 -54.1480 82 -54.1980 83 -56.4633 84 -55.0464 85 -55.0421
86 -56.0545 87 -55.1961 88 -54.6338 89 -57.8840 90 -55.6115
91 -55.6167 92 -57.7293 93 -55.4252 94 -55.4536 95 -55.4324
96 -55.4116 97 -57.3578 98 -57.3088 99 -55.4677 100 -54.5610
101 -54.4508 102 -55.8837 103 -54.3307 104 -54.5372 105 -55.4878
106 -53.8143 107 -53.8769 108 -53.6808 109 -54.0043 110 -54.0729
111 -70.2751 112 -70.6219 113 -70.9141 114 -70.8784 115 -70.7009
116 -70.5750 117 -70.6090 118 -70.7010 119 -71.2003 120 -70.8122
121 -77.2584 122 -75.8433 123 -75.8173 124 -75.9479 125 -76.0049
126 -76.8730 127 -76.1029 128 -76.1951 129 -76.1505 130 -76.1591
131 -77.2996 132 -76.1002 133 -75.9484 134 -75.5372 135 -75.7602
136 -77.1985 137 -75.8655 138 -76.0239 139 -76.0152 140 -75.8879
141 -77.1577 142 -76.7083 143 -76.4518 144 -76.0727 145 -75.9970
146 -37.9597 147 -38.1170 148 -37.6236 149 -37.6361 150 -37.7597
151 -37.7658 152 -37.4818 153 -37.5149 154 -37.7576 155 -37.6557
156 -38.4140 157 -38.2206 158 -37.2911 159 -37.4179 160 -36.9703
161 -37.2962 162 -37.3415 163 -37.4319 164 -37.5871 165 -37.4532
166 -38.2979 167 -38.1293 168 -37.2497 169 -37.7288 170 -37.4229
171 -37.4465 172 -37.6286 173 -37.7309 174 -38.0429 175 -37.8676
176 -38.1806 177 -38.2724 178 -37.2741 179 -37.6881 180 -37.3848
181 -37.2106 182 -37.8985 183 -38.1267 184 -38.1970 185 -37.7517
186 -38.3384 187 -38.3740 188 -37.7161 189 -37.7572 190 -37.6108
191 -37.8297 192 -36.9094 193 -37.0570 194 -37.3416 195 -37.5962
196 -39.8490 197 -36.8262
E-fermi : -0.4111 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9997 2.00000
2 -22.6706 2.00000
3 -22.6496 2.00000
4 -22.6262 2.00000
5 -22.5899 2.00000
6 -22.5796 2.00000
7 -22.5774 2.00000
8 -22.5423 2.00000
9 -22.4711 2.00000
10 -22.4475 2.00000
11 -22.4018 2.00000
12 -22.3989 2.00000
13 -22.3510 2.00000
14 -22.2799 2.00000
15 -22.2264 2.00000
16 -22.1039 2.00000
17 -22.0890 2.00000
18 -21.9843 2.00000
19 -21.9355 2.00000
20 -21.8987 2.00000
21 -21.8810 2.00000
22 -21.8674 2.00000
23 -21.8001 2.00000
24 -21.7407 2.00000
25 -21.4858 2.00000
26 -20.2847 2.00000
27 -19.9516 2.00000
28 -19.8886 2.00000
29 -19.8836 2.00000
30 -19.7734 2.00000
31 -19.7329 2.00000
32 -19.7326 2.00000
33 -19.6940 2.00000
34 -19.6507 2.00000
35 -19.3873 2.00000
36 -18.1695 2.00000
37 -18.1029 2.00000
38 -17.9773 2.00000
39 -17.9325 2.00000
40 -17.7526 2.00000
41 -17.2898 2.00000
42 -17.1326 2.00000
43 -17.1158 2.00000
44 -16.9845 2.00000
45 -16.9057 2.00000
46 -16.8458 2.00000
47 -16.7668 2.00000
48 -16.6898 2.00000
49 -16.5927 2.00000
50 -16.4173 2.00000
51 -16.0277 2.00000
52 -15.9563 2.00000
53 -15.8613 2.00000
54 -15.7557 2.00000
55 -15.6230 2.00000
56 -15.3660 2.00000
57 -15.2792 2.00000
58 -15.2520 2.00000
59 -15.0694 2.00000
60 -15.0083 2.00000
61 -14.9923 2.00000
62 -14.7877 2.00000
63 -14.7584 2.00000
64 -14.7237 2.00000
65 -14.4239 2.00000
66 -14.3454 2.00000
67 -14.2881 2.00000
68 -14.2178 2.00000
69 -14.1989 2.00000
70 -14.1782 2.00000
71 -14.0872 2.00000
72 -14.0288 2.00000
73 -13.9894 2.00000
74 -13.9729 2.00000
75 -13.9290 2.00000
76 -13.8706 2.00000
77 -13.7167 2.00000
78 -13.6613 2.00000
79 -13.4954 2.00000
80 -13.3916 2.00000
81 -13.0464 2.00000
82 -12.9224 2.00000
83 -12.8907 2.00000
84 -12.7865 2.00000
85 -12.6627 2.00000
86 -12.5661 2.00000
87 -12.5495 2.00000
88 -12.5107 2.00000
89 -12.4496 2.00000
90 -12.2896 2.00000
91 -12.1762 2.00000
92 -12.0064 2.00000
93 -11.9681 2.00000
94 -11.7444 2.00000
95 -11.7022 2.00000
96 -11.6216 2.00000
97 -11.4690 2.00000
98 -11.4523 2.00000
99 -11.3336 2.00000
100 -11.2074 2.00000
101 -11.1682 2.00000
102 -11.0728 2.00000
103 -11.0453 2.00000
104 -10.9956 2.00000
105 -10.9751 2.00000
106 -10.8993 2.00000
107 -10.8353 2.00000
108 -10.6950 2.00000
109 -10.6530 2.00000
110 -10.5733 2.00000
111 -10.5517 2.00000
112 -10.5314 2.00000
113 -10.4224 2.00000
114 -10.3803 2.00000
115 -10.3364 2.00000
116 -10.2741 2.00000
117 -10.2684 2.00000
118 -10.2049 2.00000
119 -10.1887 2.00000
120 -10.1055 2.00000
121 -10.0610 2.00000
122 -10.0071 2.00000
123 -9.9234 2.00000
124 -9.8051 2.00000
125 -9.7130 2.00000
126 -9.5742 2.00000
127 -9.4762 2.00000
128 -9.4195 2.00000
129 -9.3298 2.00000
130 -9.2192 2.00000
131 -9.1754 2.00000
132 -9.1172 2.00000
133 -9.0952 2.00000
134 -9.0452 2.00000
135 -8.9515 2.00000
136 -8.8654 2.00000
137 -8.8189 2.00000
138 -8.8024 2.00000
139 -8.7894 2.00000
140 -8.7110 2.00000
141 -8.6983 2.00000
142 -8.4676 2.00000
143 -8.4028 2.00000
144 -8.3543 2.00000
145 -8.2861 2.00000
146 -8.1451 2.00000
147 -8.1066 2.00000
148 -8.0802 2.00000
149 -8.0166 2.00000
150 -7.9028 2.00000
151 -7.8660 2.00000
152 -7.8444 2.00000
153 -7.7975 2.00000
154 -7.7800 2.00000
155 -7.7100 2.00000
156 -7.6681 2.00000
157 -7.6248 2.00000
158 -7.5747 2.00000
159 -7.5289 2.00000
160 -7.4235 2.00000
161 -7.3945 2.00000
162 -7.3477 2.00000
163 -7.3018 2.00000
164 -7.2189 2.00000
165 -7.1951 2.00000
166 -7.1599 2.00000
167 -7.1417 2.00000
168 -7.1247 2.00000
169 -7.1177 2.00000
170 -7.1019 2.00000
171 -7.0558 2.00000
172 -7.0331 2.00000
173 -7.0202 2.00000
174 -7.0036 2.00000
175 -6.9633 2.00000
176 -6.9363 2.00000
177 -6.9115 2.00000
178 -6.8874 2.00000
179 -6.8541 2.00000
180 -6.8220 2.00000
181 -6.8146 2.00000
182 -6.7953 2.00000
183 -6.7486 2.00000
184 -6.7402 2.00000
185 -6.6923 2.00000
186 -6.6873 2.00000
187 -6.6606 2.00000
188 -6.6400 2.00000
189 -6.5911 2.00000
190 -6.5716 2.00000
191 -6.5248 2.00000
192 -6.4793 2.00000
193 -6.4605 2.00000
194 -6.4430 2.00000
195 -6.3978 2.00000
196 -6.3819 2.00000
197 -6.3784 2.00000
198 -6.3553 2.00000
199 -6.3354 2.00000
200 -6.2939 2.00000
201 -6.2685 2.00000
202 -6.2267 2.00000
203 -6.1977 2.00000
204 -6.1819 2.00000
205 -6.1470 2.00000
206 -6.1257 2.00000
207 -6.1061 2.00000
208 -6.0999 2.00000
209 -6.0504 2.00000
210 -6.0225 2.00000
211 -6.0040 2.00000
212 -5.9944 2.00000
213 -5.9511 2.00000
214 -5.9440 2.00000
215 -5.9173 2.00000
216 -5.9072 2.00000
217 -5.8914 2.00000
218 -5.8690 2.00000
219 -5.8500 2.00000
220 -5.8290 2.00000
221 -5.7985 2.00000
222 -5.7696 2.00000
223 -5.7541 2.00000
224 -5.7123 2.00000
225 -5.6906 2.00000
226 -5.6811 2.00000
227 -5.6373 2.00000
228 -5.6174 2.00000
229 -5.5771 2.00000
230 -5.5519 2.00000
231 -5.5314 2.00000
232 -5.5209 2.00000
233 -5.5172 2.00000
234 -5.4612 2.00000
235 -5.4493 2.00000
236 -5.4022 2.00000
237 -5.3803 2.00000
238 -5.3580 2.00000
239 -5.3294 2.00000
240 -5.3070 2.00000
241 -5.2848 2.00000
242 -5.2559 2.00000
243 -5.2425 2.00000
244 -5.2076 2.00000
245 -5.1985 2.00000
246 -5.1799 2.00000
247 -5.1164 2.00000
248 -5.1026 2.00000
249 -5.0916 2.00000
250 -5.0766 2.00000
251 -5.0568 2.00000
252 -5.0107 2.00000
253 -4.9816 2.00000
254 -4.9634 2.00000
255 -4.9411 2.00000
256 -4.9198 2.00000
257 -4.8553 2.00000
258 -4.8432 2.00000
259 -4.8166 2.00000
260 -4.7812 2.00000
261 -4.7672 2.00000
262 -4.7392 2.00000
263 -4.6952 2.00000
264 -4.6414 2.00000
265 -4.6324 2.00000
266 -4.5629 2.00000
267 -4.4909 2.00000
268 -4.3972 2.00000
269 -4.3501 2.00000
270 -4.3170 2.00000
271 -4.2936 2.00000
272 -4.1468 2.00000
273 -4.1420 2.00000
274 -4.1131 2.00000
275 -4.0821 2.00000
276 -3.9919 2.00000
277 -3.9895 2.00000
278 -3.8680 2.00000
279 -3.8120 2.00000
280 -3.7223 2.00000
281 -3.6063 2.00000
282 -3.5625 2.00000
283 -3.4533 2.00000
284 -3.4442 2.00000
285 -3.4299 2.00000
286 -3.4124 2.00000
287 -3.2779 2.00000
288 -3.1394 2.00000
289 -3.0596 2.00000
290 -2.9890 2.00000
291 -2.9362 2.00000
292 -2.9111 2.00000
293 -2.8722 2.00000
294 -2.8693 2.00000
295 -2.8502 2.00000
296 -2.8121 2.00000
297 -2.7847 2.00000
298 -2.7551 2.00000
299 -2.7425 2.00000
300 -2.6843 2.00000
301 -2.6363 2.00000
302 -2.6297 2.00000
303 -2.6024 2.00000
304 -2.5626 2.00000
305 -2.5158 2.00000
306 -2.4952 2.00000
307 -2.4758 2.00000
308 -2.3955 2.00000
309 -2.3799 2.00000
310 -2.3752 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3809.79333 112.08336 -2894.98723 -174.23502 2273.21928 1137.30980
Hartree 6018.78106 9683.30207 6564.36919 -305.14133 1163.98435 217.59850
E(xc) -2772.54575 -2774.32657 -2771.86974 1.02863 5.80294 4.92306
Local -10842.43363-18517.96653-12354.45986 506.86781 -3365.81471 -1274.83171
n-local -1259.67026 -1258.60699 -1257.96842 -8.22784 0.10519 -5.24092
augment 137.09746 139.34329 140.84361 -0.37210 2.27920 0.25179
Kinetic 11612.03794 11703.56648 11658.95853 -17.74775 -81.45495 -75.49317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7121210 -16.7905045 -19.2995376 2.1723924 -1.8787055 4.5173522
in kB -13.5081169 -10.9505008 -12.5868524 1.4167999 -1.2252619 2.9461454
external PRESSURE = -12.3484900 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.917E+01 0.442E+01 0.605E+02 -.551E-13 -.501E-12 0.533E-12 -.919E+01 -.446E+01 -.604E+02 -.680E-02 -.143E-01 -.564E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61063 5.98678 11.93445 0.016976 -0.008336 0.020312
0.30178 6.68692 12.53953 0.004371 -0.000360 0.004107
0.39185 7.96052 11.95913 -0.002777 -0.005193 -0.002202
12.78645 8.07452 10.92336 0.016103 0.000793 0.012835
1.31424 8.90413 12.39632 0.000583 0.000342 0.001782
2.12054 8.49073 13.45070 -0.004680 0.008112 -0.015009
2.04295 7.20925 0.47616 -0.006474 -0.004581 -0.002060
1.13793 6.25552 0.02624 -0.004838 -0.000582 -0.005105
2.88657 7.18123 1.69821 0.001175 0.011708 0.000242
3.01011 9.32271 0.75691 0.005284 -0.017769 0.012775
3.64863 9.07725 3.12783 0.009525 0.013427 0.018547
4.58630 10.09877 3.26820 -0.005356 -0.006288 -0.003514
4.67857 10.80898 4.46680 -0.005727 -0.006157 0.001799
3.82582 10.47670 5.51772 0.002327 -0.002265 -0.011754
2.89418 9.43832 5.38575 0.019552 0.015536 -0.008529
2.80496 8.73929 4.19560 0.010229 0.016503 0.001870
4.47125 12.27649 7.04471 0.004175 -0.008876 -0.005042
5.85924 12.37958 7.08126 0.017476 -0.004120 0.002833
6.43984 0.03379 7.66575 -0.006260 0.000021 0.008501
5.62795 1.03791 8.19614 0.002338 0.010193 -0.005147
4.23539 0.94247 8.11633 0.005267 -0.007560 0.000934
3.66280 13.29493 7.53712 -0.011810 -0.000489 0.005318
7.17520 2.05973 9.90215 0.001935 -0.000369 0.002195
7.29602 3.43052 10.47068 0.004048 0.000638 0.004828
6.34226 4.24639 9.85410 0.001996 0.003143 0.003461
5.65862 3.44945 8.81253 -0.005351 0.005771 -0.004852
6.14171 5.57857 10.20331 0.005845 0.010288 0.002996
7.01367 6.06093 11.17181 0.000046 0.000750 -0.004450
7.98782 5.25265 11.76329 0.003930 -0.004882 0.001277
8.15344 3.90652 11.45680 -0.003591 0.004090 0.005973
8.84090 6.10546 12.61908 -0.000133 0.002914 -0.008180
7.20937 7.45468 11.65451 -0.005334 0.003715 -0.011742
9.26862 8.56330 12.61167 0.001646 0.004634 0.006075
10.26184 8.50509 0.05801 0.002369 0.001178 -0.004141
11.25059 9.47904 0.09945 0.008756 0.001737 0.007012
11.23027 10.53580 12.73070 0.005632 0.000039 0.002002
10.20570 10.63715 11.78905 0.013337 -0.000419 -0.000565
9.22727 9.64998 11.72302 0.013266 0.002238 0.000337
12.58132 11.97436 0.45865 -0.015899 -0.006772 -0.002926
0.44916 12.10530 0.83900 0.000188 -0.003982 -0.020514
0.76453 12.50284 2.14399 0.014702 0.003969 0.006645
13.20264 12.80250 3.03340 -0.015043 0.001753 0.019904
11.86945 12.77673 2.60078 0.007105 -0.000150 -0.019095
11.55372 12.34959 1.32666 0.006948 0.003444 0.010029
12.54553 12.32591 5.32809 0.001030 -0.002802 -0.016553
12.60267 13.03950 6.60879 -0.002919 -0.013148 -0.003636
0.18844 0.48548 6.54337 0.007396 -0.001975 0.000690
0.67178 0.53563 5.11897 0.002819 0.001257 -0.011920
0.61194 1.17195 7.67836 -0.002996 -0.001004 0.014234
13.31544 0.96681 8.82938 0.005587 0.008302 0.009855
12.15066 0.20511 8.80592 -0.008848 -0.006167 -0.005584
11.78180 12.89672 7.71558 0.005352 0.006505 0.006597
11.45746 0.30823 10.10212 -0.002387 0.002564 0.007180
0.04739 1.49180 10.24496 0.008505 0.009872 -0.007264
11.92121 1.47168 12.26301 0.006926 0.001706 -0.023979
10.57142 1.48278 12.66128 -0.016255 -0.000656 0.000734
10.20443 1.92861 0.39259 0.006928 0.000956 -0.003383
11.17484 2.39420 1.28173 -0.014662 0.007421 0.018190
12.52081 2.35811 0.90762 -0.022912 -0.003263 0.002047
12.89494 1.89037 13.18847 -0.000841 0.004317 0.015071
9.78127 3.38738 3.05424 0.004182 -0.003009 -0.022262
8.82572 4.03680 2.26449 -0.003004 0.000897 -0.015227
7.76469 4.71936 2.86829 0.007713 -0.007100 -0.010107
7.64532 4.75618 4.25608 -0.024611 0.016121 0.007110
8.59654 4.09095 5.04296 -0.003014 0.003175 0.002790
9.65209 3.40743 4.45176 0.014538 -0.010630 -0.005575
5.41043 5.37487 5.43475 -0.001554 0.002421 -0.002246
5.13389 6.51478 6.38519 -0.006740 -0.003579 -0.002234
6.24235 7.36963 6.37573 0.012122 0.000540 -0.005108
7.18544 6.88321 5.34503 0.027707 0.028179 -0.008296
6.38811 8.45052 7.24280 0.001596 -0.004783 -0.011874
5.31891 8.65838 8.10229 -0.004462 -0.011165 -0.005126
4.16515 7.87252 8.06292 -0.008190 -0.005583 0.003607
4.04049 6.76866 7.21553 0.001924 -0.005471 -0.008679
3.16464 8.49418 8.97845 -0.009387 -0.006512 0.001907
5.12108 9.75739 9.07767 -0.003592 0.011728 0.006202
3.05870 10.78334 10.05493 -0.001823 -0.010520 -0.008422
1.69461 10.93811 9.78532 -0.009142 0.000852 -0.000498
1.02666 12.10851 10.13706 -0.004227 -0.010581 -0.002312
1.73136 13.18772 10.67763 -0.005399 -0.001065 0.001787
3.06063 12.98845 11.06603 -0.005021 0.003464 0.001534
3.71718 11.79109 10.78074 0.002178 -0.000442 0.003538
1.49975 3.64012 10.08923 0.042638 -0.004901 0.059103
0.09759 3.06758 10.24715 0.011573 -0.025301 -0.031252
12.57105 3.59596 9.26117 0.015329 0.014749 -0.007628
12.96831 4.30956 8.18195 0.021622 -0.003607 -0.009846
0.90740 4.53007 7.89965 -0.050099 -0.011167 -0.001765
1.86372 4.18360 8.79061 0.025602 0.010755 -0.030804
11.08493 5.88137 7.97463 0.015348 0.017771 -0.046567
10.87329 7.00176 7.05256 0.008352 -0.000810 -0.010366
11.51594 6.71119 5.83972 -0.016485 0.003368 0.018918
12.30157 5.46663 6.03018 0.010000 -0.018003 -0.011649
11.38841 7.53155 4.72157 -0.003285 0.011786 -0.008896
10.63115 8.67988 4.93217 -0.004920 0.010116 0.005412
10.10888 9.01630 6.18297 0.010835 -0.009420 -0.003769
10.18822 8.18433 7.28781 -0.012097 0.010650 0.000542
9.33200 10.26373 6.05443 0.000593 -0.018597 0.024594
10.09901 9.66288 3.95086 0.008205 -0.022399 -0.019573
8.61350 11.69326 4.17027 0.019528 -0.035247 -0.000479
7.82399 11.57966 3.02194 -0.008550 0.012434 0.004358
7.03445 12.65216 2.60525 -0.019843 -0.010394 -0.023599
7.03577 0.36983 3.35022 0.000816 -0.014977 -0.014070
7.86915 0.49427 4.46696 -0.014802 0.031496 0.005128
8.65816 12.90435 4.87308 -0.000522 -0.002592 0.001255
5.58792 1.72848 1.95179 0.005004 -0.006396 0.000640
4.40091 2.45939 2.06027 0.033797 -0.014190 0.013789
3.75546 2.86955 0.89729 -0.037821 0.027687 -0.010532
4.27510 2.54656 13.17804 -0.004829 -0.008330 -0.020979
5.45886 1.81245 13.09453 0.000272 -0.000868 -0.037767
6.13539 1.40907 0.70723 -0.012667 0.013255 -0.007803
12.07523 6.87803 11.01530 -0.008877 0.000719 -0.004542
3.38585 8.50011 1.85500 -0.010245 -0.008192 -0.011329
6.18656 2.14763 8.88713 -0.002588 -0.004052 0.006494
8.40894 7.44386 12.41142 0.005964 0.006771 -0.002452
13.38052 13.01913 4.43219 -0.003071 0.000431 0.010016
12.28091 1.05433 10.94573 0.003608 -0.001799 -0.003166
6.72195 5.62994 4.92528 0.012115 -0.019037 -0.007586
3.76471 9.66229 9.51514 -0.004215 -0.003027 -0.003851
12.04902 5.04187 7.37973 0.004827 -0.007325 -0.004876
9.30704 10.57441 4.69170 -0.009137 0.011238 0.000882
3.79147 11.10230 6.73918 0.001467 0.016295 0.020524
12.18686 4.86387 12.17735 -0.003275 -0.002505 -0.001963
12.54415 8.98034 10.13827 -0.000976 -0.001664 -0.000467
3.08196 6.25288 2.46758 0.001030 -0.007221 0.004836
3.31815 10.49522 0.61512 0.009128 0.024643 -0.002283
12.25951 11.48169 12.73772 -0.008438 -0.009657 0.009195
7.75210 1.04355 10.24880 -0.004389 -0.002646 0.006025
4.80839 3.82684 8.01732 0.013864 -0.003070 0.006107
9.75525 5.74349 13.34204 0.003686 -0.006284 -0.003734
6.49986 8.42615 11.43980 0.011456 -0.001148 -0.007777
10.92571 2.76998 2.59623 -0.015677 0.008916 -0.016011
11.93139 11.29518 5.08651 0.007462 0.006381 0.007483
1.50569 1.26699 4.61720 -0.000803 -0.004660 0.003436
10.34966 13.31197 10.35351 -0.002274 -0.000900 -0.004994
2.26986 3.70556 11.05519 -0.034788 -0.011233 -0.045443
1.23329 1.00766 10.88106 -0.011813 -0.002733 0.002645
4.71067 4.42767 5.14285 -0.001791 -0.003207 0.002428
8.17726 7.44728 4.90233 -0.026893 -0.017162 0.015004
2.02821 8.09058 9.19809 0.013235 -0.002356 -0.008305
5.93247 10.59901 9.41655 -0.003604 -0.006254 -0.005464
6.21167 1.44370 3.15334 0.003158 0.000870 0.008607
10.53856 5.68313 9.05789 -0.017261 -0.017118 0.030078
13.04771 4.89794 5.25222 -0.013715 0.006443 0.019183
8.77609 10.88214 6.95881 -0.009201 0.015248 0.005514
10.24383 9.67918 2.74318 -0.005493 0.003286 0.016411
1.35907 9.90992 11.98403 0.004419 0.001970 0.004346
1.04201 5.26979 0.48194 -0.005474 -0.002975 0.004682
5.21916 10.36748 2.42503 0.005969 0.003219 0.007781
5.39271 11.62485 4.56209 -0.002275 0.004654 -0.001585
2.22151 9.21994 6.21475 -0.020283 0.000433 0.015449
2.06207 7.94997 4.08169 0.001843 0.007051 0.004107
6.50437 11.57676 6.73140 -0.000519 -0.001480 0.001113
7.52338 0.08835 7.76119 -0.007739 0.001255 -0.007136
3.60987 1.71993 8.54890 0.001559 0.002576 -0.002412
2.58531 13.15074 7.52788 0.002317 0.006173 0.002018
5.38432 6.19976 9.72793 0.001791 0.002780 -0.007449
8.92732 3.29615 11.92239 -0.002345 0.000070 0.004089
10.27886 7.69337 0.77726 -0.003753 0.007098 0.003816
12.01835 9.43267 0.87008 0.001580 0.002455 0.005943
10.16891 11.48483 11.10768 0.006817 0.004227 -0.002056
8.43499 9.73706 10.98035 0.003783 -0.000333 -0.003000
1.24809 11.84727 0.14418 0.008205 -0.004089 -0.002398
1.80580 12.53790 2.46686 -0.004930 -0.005599 -0.011828
11.07076 13.06869 3.28227 0.000550 -0.000207 -0.010314
10.51505 12.28104 1.00694 -0.003514 0.000199 -0.003730
1.47832 1.83062 7.64672 0.006561 0.003488 0.002384
10.91924 12.22947 7.74865 -0.016756 -0.008384 -0.006229
9.80619 1.10774 11.98359 -0.001375 0.006746 0.010445
9.15617 1.88749 0.68738 -0.001673 0.007468 -0.002259
13.27945 2.67127 1.62591 0.012151 0.013222 0.010156
0.48247 1.85356 12.93323 -0.002254 -0.003055 0.009301
8.94497 4.07715 1.18508 0.002185 -0.003473 -0.004866
7.04410 5.25860 2.25109 0.003682 -0.009640 0.001522
8.51717 4.13294 6.13140 -0.005823 0.002657 0.009125
10.40604 2.90102 5.05674 -0.004253 0.004787 -0.002597
7.26164 9.10214 7.25098 -0.002118 0.000400 -0.001877
3.14472 6.15169 7.19816 0.001760 -0.002956 -0.002307
1.11867 10.13657 9.32999 -0.001461 0.003392 -0.003721
13.42802 12.13301 9.97617 -0.002705 0.000085 -0.002325
3.59001 0.31814 11.58346 0.003390 0.005455 0.000286
4.75648 11.67008 11.07377 0.000686 0.001964 -0.002115
13.23966 3.36794 11.25586 -0.008401 0.014515 0.046833
11.51418 3.43234 9.46649 -0.004972 -0.003919 0.009306
1.17831 5.00471 6.95598 0.000715 -0.000078 0.007855
2.91623 4.39724 8.60782 -0.000104 -0.011459 0.003927
11.81962 7.27671 3.75309 0.001696 -0.000724 -0.006051
9.73504 8.43223 8.24781 0.003320 0.001799 0.009317
7.80071 10.63880 2.47201 0.002816 0.014582 0.001953
6.38323 12.53524 1.73986 0.005257 0.008184 0.010085
7.85206 1.43219 5.01827 0.007539 -0.001154 0.009535
9.28131 12.99981 5.75953 0.012852 -0.007719 0.005529
4.01889 2.70967 3.05083 -0.003222 0.006260 0.006385
2.83718 3.45579 0.97728 0.032857 -0.020732 0.000798
5.87476 1.53604 12.12430 -0.015644 0.002206 0.026198
7.07269 0.85882 0.62784 -0.022102 0.008254 -0.001276
11.29731 6.62360 10.39836 -0.012563 -0.005532 -0.004730
3.75210 2.86971 12.27858 0.015512 -0.009580 0.028402
-----------------------------------------------------------------------------------
total drift: -0.020196 -0.051115 0.056482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6218680194 eV
energy without entropy= -1428.6718693793 energy(sigma->0) = -1428.63853514
d Force = 0.2693949E-04[-0.117E-03, 0.171E-03] d Energy = 0.3550843E-04-0.857E-05
d Force =-0.6441721E+00[-0.644E+00,-0.644E+00] d Ewald =-0.6441724E+00 0.262E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7881419E-05 (-0.1688855E-02)
number of electron 692.0000064 magnetization
augmentation part 29.5062884 magnetization
free energy = -0.142862186030E+04 energy without entropy= -0.142867183434E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2758557E-04 (-0.3529206E-04)
number of electron 692.0000064 magnetization
augmentation part 29.5063246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
0.9483
free energy = -0.142862188789E+04 energy without entropy= -0.142867185002E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.2509521E-05 (-0.7813876E-06)
number of electron 692.0000064 magnetization
augmentation part 29.5063246 magnetization
free energy = -0.142862188538E+04 energy without entropy= -0.142867186202E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1522 2 -55.2401 3 -55.2573 4 -57.1724 5 -55.1037
6 -55.3069 7 -55.3229 8 -55.2079 9 -57.2457 10 -57.2662
11 -55.3538 12 -54.4380 13 -54.3211 14 -55.8704 15 -54.3723
16 -54.4897 17 -55.6873 18 -54.2640 19 -54.3671 20 -55.4106
21 -54.4209 22 -54.2581 23 -57.4307 24 -55.5415 25 -55.5397
26 -57.4758 27 -55.4422 28 -55.5483 29 -55.5139 30 -55.3612
31 -57.4103 32 -57.4575 33 -55.3340 34 -54.1352 35 -54.0867
36 -55.4506 37 -53.8995 38 -54.1607 39 -55.5903 40 -54.1561
41 -54.3236 42 -55.2726 43 -54.2830 44 -54.1443 45 -57.3203
46 -55.3453 47 -55.4270 48 -57.3136 49 -55.2951 50 -55.4989
51 -55.2670 52 -55.2119 53 -56.9554 54 -57.5114 55 -55.3855
56 -54.2174 57 -54.3088 58 -55.7154 59 -54.1914 60 -54.2873
61 -55.9962 62 -54.4006 63 -54.5757 64 -55.4229 65 -54.6800
66 -54.5224 67 -57.2365 68 -55.4064 69 -55.4037 70 -57.2929
71 -55.2431 72 -55.3475 73 -55.3946 74 -55.3266 75 -57.3321
76 -57.1815 77 -55.3169 78 -54.1793 79 -54.2351 80 -55.7607
81 -54.1482 82 -54.1981 83 -56.4631 84 -55.0462 85 -55.0418
86 -56.0541 87 -55.1958 88 -54.6336 89 -57.8841 90 -55.6115
91 -55.6169 92 -57.7294 93 -55.4255 94 -55.4536 95 -55.4324
96 -55.4118 97 -57.3580 98 -57.3089 99 -55.4672 100 -54.5606
101 -54.4502 102 -55.8829 103 -54.3302 104 -54.5372 105 -55.4869
106 -53.8143 107 -53.8769 108 -53.6805 109 -54.0040 110 -54.0724
111 -70.2752 112 -70.6224 113 -70.9140 114 -70.8786 115 -70.7013
116 -70.5750 117 -70.6086 118 -70.7011 119 -71.2002 120 -70.8120
121 -77.2582 122 -75.8439 123 -75.8168 124 -75.9480 125 -76.0045
126 -76.8734 127 -76.1034 128 -76.1948 129 -76.1506 130 -76.1594
131 -77.2991 132 -76.1005 133 -75.9483 134 -75.5376 135 -75.7611
136 -77.1982 137 -75.8658 138 -76.0246 139 -76.0160 140 -75.8876
141 -77.1561 142 -76.7074 143 -76.4522 144 -76.0733 145 -75.9970
146 -37.9599 147 -38.1164 148 -37.6237 149 -37.6352 150 -37.7588
151 -37.7661 152 -37.4820 153 -37.5147 154 -37.7572 155 -37.6559
156 -38.4143 157 -38.2211 158 -37.2913 159 -37.4181 160 -36.9708
161 -37.2968 162 -37.3416 163 -37.4323 164 -37.5869 165 -37.4533
166 -38.2968 167 -38.1283 168 -37.2499 169 -37.7283 170 -37.4225
171 -37.4470 172 -37.6287 173 -37.7307 174 -38.0431 175 -37.8689
176 -38.1808 177 -38.2727 178 -37.2738 179 -37.6879 180 -37.3847
181 -37.2111 182 -37.8965 183 -38.1264 184 -38.1957 185 -37.7524
186 -38.3382 187 -38.3739 188 -37.7158 189 -37.7585 190 -37.6115
191 -37.8292 192 -36.9089 193 -37.0588 194 -37.3435 195 -37.5966
196 -39.8500 197 -36.8265
E-fermi : -0.4110 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9984 2.00000
2 -22.6706 2.00000
3 -22.6492 2.00000
4 -22.6264 2.00000
5 -22.5901 2.00000
6 -22.5785 2.00000
7 -22.5773 2.00000
8 -22.5426 2.00000
9 -22.4708 2.00000
10 -22.4479 2.00000
11 -22.4015 2.00000
12 -22.3991 2.00000
13 -22.3515 2.00000
14 -22.2802 2.00000
15 -22.2263 2.00000
16 -22.1042 2.00000
17 -22.0891 2.00000
18 -21.9849 2.00000
19 -21.9360 2.00000
20 -21.8978 2.00000
21 -21.8815 2.00000
22 -21.8680 2.00000
23 -21.8003 2.00000
24 -21.7406 2.00000
25 -21.4883 2.00000
26 -20.2844 2.00000
27 -19.9517 2.00000
28 -19.8884 2.00000
29 -19.8836 2.00000
30 -19.7736 2.00000
31 -19.7327 2.00000
32 -19.7326 2.00000
33 -19.6940 2.00000
34 -19.6510 2.00000
35 -19.3875 2.00000
36 -18.1698 2.00000
37 -18.1030 2.00000
38 -17.9770 2.00000
39 -17.9327 2.00000
40 -17.7527 2.00000
41 -17.2898 2.00000
42 -17.1324 2.00000
43 -17.1157 2.00000
44 -16.9841 2.00000
45 -16.9059 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3809.47437 112.12208 -2895.60671 -174.43033 2273.13830 1137.20875
Hartree 6018.81475 9683.36379 6564.03760 -305.25736 1163.93945 217.58311
E(xc) -2772.54618 -2774.32823 -2771.87292 1.02842 5.80281 4.92228
Local -10842.73023-18518.06817-12353.55870 507.17459 -3365.69214 -1274.72971
n-local -1259.68180 -1258.60984 -1257.96638 -8.22413 0.10514 -5.24684
augment 137.09667 139.34252 140.84502 -0.37253 2.27971 0.25195
Kinetic 11612.02666 11703.56659 11658.98749 -17.74500 -81.45306 -75.46705
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6801026 -16.7968723 -19.3202091 2.1736475 -1.8798034 4.5224871
in kB -13.4872350 -10.9546538 -12.6003340 1.4176184 -1.2259780 2.9494944
external PRESSURE = -12.3474076 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.442E+02 0.132E+01 0.174E+02 -.500E+02 -.214E+01 -.174E+02 0.578E+01 0.826E+00 0.298E-01 -.136E-03 -.713E-05 -.100E-04
0.396E+02 -.231E+02 0.277E+01 -.437E+02 0.265E+02 -.535E+01 0.413E+01 -.337E+01 0.257E+01 0.271E-03 0.154E-03 -.293E-03
-.235E+02 0.310E+02 -.253E+02 0.278E+02 -.343E+02 0.279E+02 -.425E+01 0.330E+01 -.254E+01 0.662E-04 -.125E-03 0.390E-03
-.215E+01 0.382E+02 -.615E+02 0.225E+01 -.427E+02 0.654E+02 -.106E+00 0.451E+01 -.396E+01 -.278E-04 0.144E-03 0.997E-04
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0.318E+02 -.249E+02 0.331E+02 -.320E+02 0.296E+02 -.368E+02 0.240E+00 -.469E+01 0.372E+01 0.699E-03 0.144E-03 0.203E-03
0.403E+02 -.270E+02 0.356E+02 -.446E+02 0.276E+02 -.396E+02 0.433E+01 -.575E+00 0.398E+01 0.399E-03 -.156E-03 -.341E-03
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-.710E+02 -.920E+01 -.114E+02 0.765E+02 0.939E+01 0.131E+02 -.560E+01 -.202E+00 -.169E+01 -.377E-03 -.617E-04 0.498E-03
0.451E+02 -.288E+02 -.229E+02 -.494E+02 0.304E+02 0.265E+02 0.432E+01 -.155E+01 -.357E+01 0.359E-03 -.241E-04 -.708E-04
0.748E+02 -.208E+01 0.101E+02 -.804E+02 0.171E+01 -.118E+02 0.559E+01 0.374E+00 0.168E+01 0.285E-03 -.115E-03 0.105E-03
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0.484E+02 0.329E+02 -.642E+01 -.531E+02 -.365E+02 0.665E+01 0.469E+01 0.362E+01 -.237E+00 0.800E-04 0.243E-03 0.596E-04
0.653E+02 0.180E+02 0.125E+02 -.695E+02 -.202E+02 -.162E+02 0.416E+01 0.218E+01 0.376E+01 0.237E-03 0.386E-04 -.440E-04
0.653E+02 0.123E+02 -.882E+01 -.709E+02 -.126E+02 0.104E+02 0.556E+01 0.248E+00 -.155E+01 0.150E-03 0.223E-03 -.484E-03
-.623E+02 -.318E+02 -.498E+02 0.664E+02 0.334E+02 0.537E+02 -.403E+01 -.164E+01 -.385E+01 -.409E-03 0.104E-03 -.165E-04
-.711E+02 -.816E+01 -.315E+02 0.768E+02 0.793E+01 0.302E+02 -.576E+01 0.228E+00 0.134E+01 -.225E-03 -.212E-03 -.222E-03
0.120E+02 -.731E+01 0.423E+02 -.113E+02 0.762E+01 -.482E+02 -.698E+00 -.316E+00 0.589E+01 -.341E-03 0.120E-03 -.234E-03
0.484E+02 -.343E+02 0.471E+02 -.523E+02 0.371E+02 -.504E+02 0.385E+01 -.285E+01 0.327E+01 0.118E-04 0.164E-03 -.106E-03
-.216E+01 0.149E+02 -.596E+02 0.174E+01 -.147E+02 0.653E+02 0.414E+00 -.201E+00 -.570E+01 0.230E-03 0.384E-04 0.300E-04
-.379E+02 0.285E+02 -.380E+02 0.419E+02 -.312E+02 0.411E+02 -.401E+01 0.268E+01 -.315E+01 0.581E-03 -.199E-03 -.467E-03
-.403E+02 -.251E+02 -.982E+01 0.450E+02 0.287E+02 0.991E+01 -.472E+01 -.360E+01 -.913E-01 0.105E-03 0.685E-04 -.122E-03
0.555E+02 0.319E+02 0.184E+02 -.603E+02 -.352E+02 -.185E+02 0.486E+01 0.337E+01 0.100E+00 -.573E-04 -.479E-04 -.151E-03
0.415E+02 0.310E+02 0.384E+02 -.447E+02 -.355E+02 -.408E+02 0.323E+01 0.445E+01 0.242E+01 -.145E-03 0.137E-03 -.139E-03
0.480E+02 0.298E+02 0.108E+02 -.539E+02 -.298E+02 -.117E+02 0.588E+01 0.272E-01 0.836E+00 -.711E-04 -.874E-04 -.137E-03
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0.625E+01 -.261E+02 -.578E+02 -.796E+01 0.277E+02 0.630E+02 0.170E+01 -.167E+01 -.520E+01 0.175E-03 -.128E-03 0.597E-04
0.735E+02 0.114E+02 -.213E+00 -.792E+02 -.122E+02 0.136E+01 0.573E+01 0.787E+00 -.114E+01 -.271E-04 -.102E-03 0.229E-03
-.337E+02 -.268E+02 0.655E+02 0.352E+02 0.293E+02 -.707E+02 -.151E+01 -.246E+01 0.516E+01 0.160E-05 -.303E-04 0.846E-04
-.413E+02 -.185E+02 0.142E+02 0.470E+02 0.196E+02 -.152E+02 -.576E+01 -.110E+01 0.101E+01 0.456E-04 -.230E-03 -.206E-03
-.406E+02 0.220E+02 0.638E+02 0.429E+02 -.234E+02 -.691E+02 -.231E+01 0.138E+01 0.525E+01 -.171E-03 -.478E-04 0.111E-04
0.241E+02 -.181E+02 -.573E+02 -.265E+02 0.195E+02 0.626E+02 0.242E+01 -.139E+01 -.521E+01 0.206E-03 0.132E-03 -.392E-05
0.229E+02 0.501E+02 0.551E+02 -.230E+02 -.551E+02 -.581E+02 0.640E-01 0.505E+01 0.298E+01 0.223E-03 -.365E-03 -.198E-03
0.379E+02 0.217E+02 0.618E+02 -.414E+02 -.223E+02 -.664E+02 0.350E+01 0.640E+00 0.465E+01 0.704E-04 -.386E-03 -.362E-03
0.962E-01 -.465E+02 -.373E+02 -.215E+00 0.516E+02 0.402E+02 0.126E+00 -.508E+01 -.293E+01 0.357E-03 0.881E-04 0.396E-03
-.273E+02 -.342E+02 -.471E+02 0.306E+02 0.347E+02 0.519E+02 -.330E+01 -.502E+00 -.481E+01 0.265E-03 -.174E-03 0.857E-04
0.380E+02 -.162E+02 -.446E+02 -.401E+02 0.175E+02 0.500E+02 0.206E+01 -.138E+01 -.535E+01 -.103E-03 0.479E-03 0.175E-03
0.441E+02 -.295E+02 -.177E+02 -.489E+02 0.325E+02 0.182E+02 0.481E+01 -.310E+01 -.445E+00 -.367E-03 0.294E-03 0.211E-03
-.142E+02 0.258E+02 0.250E+02 0.164E+02 -.273E+02 -.301E+02 -.220E+01 0.150E+01 0.507E+01 0.646E-04 -.301E-03 -.354E-03
-.396E+02 0.359E+02 0.210E+02 0.446E+02 -.388E+02 -.215E+02 -.494E+01 0.292E+01 0.480E+00 0.529E-03 -.225E-03 -.423E-03
0.556E+02 0.266E+01 0.318E+02 -.612E+02 -.452E+01 -.362E+02 0.554E+01 0.185E+01 0.437E+01 0.123E-04 -.886E-04 0.956E-04
0.997E+01 -.182E+02 0.173E+02 -.129E+02 0.200E+02 -.221E+02 0.291E+01 -.181E+01 0.484E+01 -.519E-03 0.190E-03 -.321E-03
-----------------------------------------------------------------------------------------------
0.918E+01 0.441E+01 0.605E+02 -.480E-13 0.163E-12 0.583E-12 -.921E+01 -.446E+01 -.604E+02 0.855E-02 -.650E-02 -.308E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61058 5.98686 11.93438 0.015612 -0.008889 0.019774
0.30175 6.68698 12.53938 0.004221 -0.001060 0.004763
0.39178 7.96058 11.95903 -0.001728 -0.005793 -0.001153
12.78642 8.07457 10.92332 0.015747 0.003326 0.011378
1.31419 8.90419 12.39628 -0.001198 0.001158 -0.000533
2.12041 8.49078 13.45061 -0.003184 0.005880 -0.011792
2.04284 7.20922 0.47605 -0.005235 -0.002305 -0.002767
1.13790 6.25551 0.02605 -0.004671 -0.002197 -0.003690
2.88659 7.18114 1.69803 0.000636 0.010328 0.001956
3.01006 9.32266 0.75682 0.006366 -0.012223 0.012547
3.64867 9.07723 3.12781 0.007789 0.009908 0.012767
4.58627 10.09869 3.26813 -0.004412 -0.005337 -0.003140
4.67842 10.80880 4.46677 -0.002819 -0.004352 0.000484
3.82572 10.47656 5.51764 0.002291 -0.000421 -0.008351
2.89419 9.43815 5.38566 0.016475 0.013779 -0.005451
2.80505 8.73917 4.19549 0.009289 0.016421 0.004051
4.47119 12.27637 7.04472 0.004137 -0.006216 -0.004811
5.85921 12.37947 7.08124 0.015778 -0.003089 0.003437
6.43976 0.03373 7.66572 -0.005112 -0.000322 0.007647
5.62798 1.03796 8.19603 0.000395 0.007846 -0.005380
4.23542 0.94245 8.11629 0.002929 -0.007551 0.000482
3.66275 13.29491 7.53712 -0.008729 -0.001478 0.005134
7.17527 2.05978 9.90194 0.001711 0.000416 0.003191
7.29609 3.43058 10.47058 0.002211 -0.001288 0.002826
6.34221 4.24641 9.85411 0.001922 0.001762 0.002841
5.65850 3.44943 8.81248 -0.002128 0.007156 -0.001314
6.14157 5.57855 10.20344 0.006103 0.007565 0.001855
7.01356 6.06078 11.17191 0.001630 0.004667 -0.002342
7.98781 5.25254 11.76330 0.003549 -0.001690 0.001961
8.15350 3.90648 11.45670 -0.003792 0.004616 0.005947
8.84084 6.10539 12.61919 0.000227 0.003733 -0.008595
7.20917 7.45459 11.65472 -0.003069 0.002131 -0.011638
9.26847 8.56332 12.61178 0.001082 0.004518 0.004483
10.26184 8.50510 0.05792 0.000862 0.000426 -0.004300
11.25056 9.47903 0.09924 0.009091 0.004230 0.004707
11.23009 10.53579 12.73048 0.005147 -0.000202 0.003245
10.20538 10.63711 11.78898 0.015773 0.000912 0.001070
9.22698 9.64997 11.72313 0.012501 0.001529 0.000010
12.58130 11.97428 0.45840 -0.014122 -0.006131 -0.001495
0.44918 12.10530 0.83878 -0.001027 -0.004494 -0.021841
0.76454 12.50283 2.14381 0.011489 0.003601 0.006061
13.20266 12.80243 3.03331 -0.012695 0.001914 0.017592
11.86953 12.77664 2.60063 0.007918 -0.000101 -0.017846
11.55378 12.34949 1.32654 0.007493 0.003623 0.007268
12.54559 12.32592 5.32793 0.000695 -0.001391 -0.012015
12.60264 13.03949 6.60872 -0.000113 -0.010644 -0.004097
0.18842 0.48555 6.54326 0.004377 -0.004132 0.002097
0.67176 0.53569 5.11887 0.001766 0.000784 -0.010833
0.61189 1.17197 7.67832 0.000551 0.001213 0.012630
13.31547 0.96686 8.82937 0.003764 0.006866 0.009684
12.15068 0.20503 8.80596 -0.005235 -0.003543 -0.005706
11.78189 12.89668 7.71562 0.001981 0.002955 0.004293
11.45755 0.30819 10.10213 -0.002258 0.003707 0.009099
0.04744 1.49190 10.24494 0.007447 0.007703 -0.007903
11.92126 1.47174 12.26304 0.007272 0.002033 -0.021794
10.57147 1.48282 12.66145 -0.011572 -0.000745 -0.001257
10.20463 1.92858 0.39277 0.006815 0.001444 0.000635
11.17499 2.39417 1.28204 -0.015494 0.006103 0.014220
12.52093 2.35808 0.90776 -0.020169 -0.002044 0.006581
12.89497 1.89042 13.18857 -0.002952 0.003489 0.012840
9.78140 3.38733 3.05450 0.003118 -0.002737 -0.018917
8.82593 4.03676 2.26471 -0.003020 0.000405 -0.013821
7.76489 4.71930 2.86841 0.006803 -0.006379 -0.006507
7.64525 4.75627 4.25623 -0.020214 0.012302 0.003386
8.59643 4.09104 5.04316 -0.001113 0.001838 0.004172
9.65207 3.40745 4.45207 0.011778 -0.008824 -0.008959
5.41033 5.37497 5.43487 0.000721 0.000826 -0.004197
5.13385 6.51485 6.38532 -0.003375 -0.003216 -0.003824
6.24239 7.36969 6.37586 0.010788 -0.001624 -0.006440
7.18546 6.88330 5.34509 0.021116 0.023495 -0.005866
6.38817 8.45054 7.24289 0.002354 -0.004412 -0.011171
5.31898 8.65842 8.10237 -0.005341 -0.010556 -0.004301
4.16519 7.87257 8.06297 -0.007239 -0.003608 0.004941
4.04051 6.76872 7.21562 0.001395 -0.004572 -0.007737
3.16471 8.49432 8.97853 -0.006856 -0.007818 -0.000218
5.12119 9.75744 9.07779 -0.004020 0.009291 0.004662
3.05883 10.78339 10.05499 -0.003321 -0.008541 -0.006708
1.69472 10.93818 9.78545 -0.008053 -0.000045 -0.001113
1.02675 12.10854 10.13716 -0.003842 -0.008571 -0.001485
1.73143 13.18781 10.67771 -0.005071 -0.001941 0.001201
3.06071 12.98851 11.06617 -0.004733 0.004118 0.001740
3.71727 11.79112 10.78086 0.001356 0.000617 0.003426
1.49963 3.64027 10.08952 0.038188 -0.004812 0.044685
0.09750 3.06758 10.24701 0.010022 -0.022485 -0.020868
12.57103 3.59597 9.26107 0.014092 0.013151 -0.006783
12.96841 4.30951 8.18188 0.014275 -0.002342 -0.008669
0.90729 4.53006 7.89970 -0.039037 -0.009665 -0.003133
1.86372 4.18370 8.79073 0.018022 0.010244 -0.029440
11.08487 5.88135 7.97453 0.013565 0.014410 -0.036469
10.87335 7.00175 7.05250 0.004588 0.000971 -0.007438
11.51589 6.71120 5.83975 -0.011950 0.001477 0.012156
12.30164 5.46657 6.03016 0.007464 -0.015726 -0.008382
11.38848 7.53157 4.72151 -0.003884 0.011911 -0.008215
10.63118 8.67991 4.93210 -0.002743 0.007337 0.002138
10.10890 9.01624 6.18282 0.008219 -0.006342 0.000702
10.18818 8.18433 7.28772 -0.010254 0.008074 -0.000051
9.33205 10.26374 6.05438 0.000671 -0.018268 0.022316
10.09907 9.66288 3.95071 0.007239 -0.021600 -0.014091
8.61360 11.69322 4.17028 0.015935 -0.029017 -0.002952
7.82395 11.57980 3.02200 -0.008486 0.010869 0.003041
7.03430 12.65218 2.60518 -0.015039 -0.011418 -0.018894
7.03569 0.36979 3.35019 -0.001056 -0.011302 -0.013710
7.86906 0.49433 4.46695 -0.013258 0.025381 0.003415
8.65814 12.90437 4.87304 -0.000573 0.000447 0.003252
5.58782 1.72849 1.95178 0.007729 -0.008502 0.001811
4.40083 2.45927 2.06027 0.027740 -0.010011 0.010746
3.75540 2.86951 0.89715 -0.029127 0.021863 -0.007582
4.27522 2.54650 13.17791 -0.007694 -0.005677 -0.019397
5.45900 1.81249 13.09440 0.000066 -0.000863 -0.030825
6.13535 1.40913 0.70725 -0.013999 0.014043 -0.010963
12.07512 6.87817 11.01523 -0.006706 -0.001798 -0.001571
3.38577 8.50004 1.85489 -0.008415 -0.006440 -0.008825
6.18651 2.14765 8.88701 -0.000477 -0.003238 0.008021
8.40884 7.44385 12.41158 0.004102 0.003613 -0.003719
13.38055 13.01918 4.43208 -0.003802 -0.000832 0.009504
12.28105 1.05432 10.94579 0.000314 -0.002739 -0.004925
6.72197 5.62996 4.92530 0.006888 -0.014979 -0.004237
3.76479 9.66239 9.51518 -0.004262 -0.003519 -0.003655
12.04902 5.04180 7.37975 0.003424 -0.005144 -0.006883
9.30711 10.57448 4.69156 -0.007591 0.007572 0.005464
3.79134 11.10231 6.73912 0.001175 0.013359 0.019268
12.18683 4.86394 12.17736 -0.003050 -0.001452 -0.002613
12.54423 8.98048 10.13828 -0.001889 -0.003601 -0.000210
3.08207 6.25266 2.46728 0.000861 -0.004182 0.005595
3.31817 10.49523 0.61500 0.007835 0.019449 -0.001016
12.25934 11.48167 12.73747 -0.007380 -0.009261 0.010302
7.75224 1.04362 10.24850 -0.004802 -0.003004 0.007321
4.80825 3.82690 8.01741 0.012517 -0.003273 0.003585
9.75518 5.74338 13.34218 0.003259 -0.005159 -0.004877
6.49956 8.42599 11.44012 0.012271 0.000565 -0.009011
10.92577 2.76985 2.59652 -0.015104 0.009666 -0.017861
11.93152 11.29515 5.08646 0.006015 0.004537 0.006148
1.50564 1.26711 4.61723 0.001133 -0.003820 0.001177
10.34972 13.31202 10.35354 -0.003199 -0.001792 -0.004480
2.26950 3.70573 11.05542 -0.026546 -0.011145 -0.037393
1.23335 1.00778 10.88098 -0.010810 -0.003406 0.003802
4.71052 4.42780 5.14298 -0.000501 -0.003170 0.001772
8.17715 7.44740 4.90246 -0.019667 -0.014429 0.011112
2.02831 8.09070 9.19811 0.009571 -0.003583 -0.007441
5.93266 10.59891 9.41676 -0.004599 -0.004101 -0.006177
6.21164 1.44371 3.15331 0.002809 0.000792 0.008660
10.53840 5.68311 9.05793 -0.012490 -0.015395 0.020605
13.04792 4.89790 5.25240 -0.013471 0.006208 0.015817
8.77615 10.88218 6.95874 -0.009092 0.014531 0.005614
10.24392 9.67917 2.74310 -0.005126 0.003343 0.011883
1.35907 9.90998 11.98398 0.004312 0.001716 0.004539
1.04207 5.26970 0.48172 -0.005690 -0.001619 0.003921
5.21917 10.36740 2.42500 0.006066 0.003432 0.007758
5.39270 11.62455 4.56202 -0.002478 0.005375 -0.000989
2.22152 9.21949 6.21471 -0.018511 0.001707 0.013398
2.06228 7.94979 4.08155 0.001079 0.006374 0.004017
6.50435 11.57667 6.73140 -0.000448 -0.001479 0.001079
7.52327 0.08824 7.76106 -0.006598 0.001493 -0.006802
3.60984 1.71990 8.54880 0.001959 0.002575 -0.002339
2.58528 13.15070 7.52793 0.001796 0.006355 0.002012
5.38411 6.19965 9.72813 0.001251 0.003840 -0.007572
8.92740 3.29616 11.92219 -0.001273 -0.001014 0.004798
10.27898 7.69339 0.77713 -0.003803 0.006280 0.004458
12.01847 9.43269 0.86966 0.002243 0.002201 0.007236
10.16858 11.48475 11.10757 0.006495 0.004713 -0.002357
8.43461 9.73704 10.98057 0.003608 -0.000495 -0.003174
1.24826 11.84748 0.14396 0.006406 -0.004080 -0.001409
1.80579 12.53790 2.46648 -0.002652 -0.005233 -0.010408
11.07085 13.06859 3.28206 -0.000683 0.000260 -0.009308
10.51511 12.28117 1.00680 -0.003979 -0.000406 -0.003647
1.47836 1.83067 7.64654 0.004195 0.002002 0.003183
10.91934 12.22928 7.74862 -0.014793 -0.006481 -0.005853
9.80627 1.10776 11.98384 -0.003213 0.006057 0.009202
9.15637 1.88733 0.68754 -0.001994 0.007812 -0.001869
13.27982 2.67119 1.62596 0.009155 0.012386 0.008261
0.48244 1.85365 12.93332 -0.000346 -0.003166 0.008832
8.94529 4.07706 1.18538 0.001918 -0.003183 -0.007193
7.04436 5.25842 2.25119 0.002068 -0.008204 -0.000310
8.51692 4.13301 6.13164 -0.005329 0.002546 0.007628
10.40583 2.90109 5.05717 -0.002131 0.003419 -0.001413
7.26173 9.10213 7.25107 -0.002398 0.000332 -0.001844
3.14476 6.15180 7.19830 0.000527 -0.003979 -0.002519
1.11880 10.13662 9.33015 -0.002049 0.002975 -0.004013
13.42811 12.13302 9.97634 -0.003188 0.000044 -0.002611
3.59009 0.31821 11.58371 0.002441 0.004031 -0.000767
4.75654 11.67013 11.07399 0.001044 0.001810 -0.002205
13.23937 3.36800 11.25591 -0.006602 0.012526 0.040498
11.51412 3.43233 9.46642 -0.003438 -0.003402 0.008520
1.17836 5.00474 6.95597 -0.000527 -0.001533 0.010602
2.91612 4.39745 8.60809 0.002818 -0.010796 0.002922
11.81974 7.27676 3.75298 0.001046 -0.000613 -0.004082
9.73504 8.43209 8.24777 0.002901 0.002703 0.009189
7.80072 10.63896 2.47211 0.002548 0.013123 0.000826
6.38321 12.53528 1.73984 0.003005 0.007449 0.007408
7.85193 1.43224 5.01812 0.007692 0.000872 0.011200
9.28126 12.99998 5.75955 0.012534 -0.008146 0.004610
4.01866 2.70955 3.05082 -0.002433 0.005793 0.005007
2.83732 3.45568 0.97715 0.027623 -0.017600 0.000626
5.87502 1.53620 12.12436 -0.014143 0.001089 0.022234
7.07258 0.85892 0.62794 -0.019484 0.007016 -0.001262
11.29727 6.62369 10.39833 -0.014308 -0.005803 -0.006404
3.75226 2.86977 12.27848 0.015290 -0.009554 0.027458
-----------------------------------------------------------------------------------
total drift: -0.019690 -0.052691 0.055285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6218853760 eV
energy without entropy= -1428.6718620201 energy(sigma->0) = -1428.63854426
d Force = 0.2171144E-04[-0.415E-05, 0.476E-04] d Energy = 0.1735661E-04 0.435E-05
d Force = 0.2617902E+00[ 0.262E+00, 0.262E+00] d Ewald = 0.2617904E+00-0.144E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2582520E-03 (-0.1791590E-01)
number of electron 692.0000066 magnetization
augmentation part 29.5065923 magnetization
free energy = -0.142862214614E+04 energy without entropy= -0.142867204120E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3177229E-03 (-0.3899519E-03)
number of electron 692.0000066 magnetization
augmentation part 29.5066965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
0.9442
free energy = -0.142862246386E+04 energy without entropy= -0.142867240588E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2128993E-04 (-0.9715387E-05)
number of electron 692.0000066 magnetization
augmentation part 29.5065931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
0.9625 1.9265
free energy = -0.142862244257E+04 energy without entropy= -0.142867230273E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.2883389E-05 (-0.4340132E-05)
number of electron 692.0000066 magnetization
augmentation part 29.5065931 magnetization
free energy = -0.142862243969E+04 energy without entropy= -0.142867234237E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1510 2 -55.2408 3 -55.2582 4 -57.1713 5 -55.1042
6 -55.3077 7 -55.3237 8 -55.2083 9 -57.2467 10 -57.2673
11 -55.3557 12 -54.4393 13 -54.3227 14 -55.8710 15 -54.3734
16 -54.4916 17 -55.6868 18 -54.2635 19 -54.3667 20 -55.4101
21 -54.4207 22 -54.2576 23 -57.4300 24 -55.5416 25 -55.5397
26 -57.4756 27 -55.4426 28 -55.5480 29 -55.5136 30 -55.3614
31 -57.4091 32 -57.4572 33 -55.3329 34 -54.1351 35 -54.0860
36 -55.4491 37 -53.8985 38 -54.1605 39 -55.5887 40 -54.1549
41 -54.3236 42 -55.2712 43 -54.2828 44 -54.1436 45 -57.3198
46 -55.3450 47 -55.4269 48 -57.3136 49 -55.2947 50 -55.4981
51 -55.2662 52 -55.2113 53 -56.9548 54 -57.5108 55 -55.3850
56 -54.2170 57 -54.3083 58 -55.7146 59 -54.1909 60 -54.2877
61 -55.9963 62 -54.4010 63 -54.5760 64 -55.4229 65 -54.6805
66 -54.5226 67 -57.2353 68 -55.4062 69 -55.4035 70 -57.2934
71 -55.2431 72 -55.3474 73 -55.3945 74 -55.3267 75 -57.3321
76 -57.1809 77 -55.3169 78 -54.1793 79 -54.2350 80 -55.7604
81 -54.1480 82 -54.1981 83 -56.4639 84 -55.0461 85 -55.0418
86 -56.0541 87 -55.1944 88 -54.6324 89 -57.8835 90 -55.6123
91 -55.6173 92 -57.7299 93 -55.4258 94 -55.4545 95 -55.4333
96 -55.4125 97 -57.3574 98 -57.3090 99 -55.4674 100 -54.5610
101 -54.4506 102 -55.8840 103 -54.3309 104 -54.5372 105 -55.4875
106 -53.8144 107 -53.8769 108 -53.6804 109 -54.0037 110 -54.0733
111 -70.2719 112 -70.6251 113 -70.9127 114 -70.8780 115 -70.7007
116 -70.5755 117 -70.6074 118 -70.7000 119 -71.2009 120 -70.8107
121 -77.2586 122 -75.8431 123 -75.8168 124 -75.9480 125 -76.0038
126 -76.8729 127 -76.1020 128 -76.1958 129 -76.1492 130 -76.1595
131 -77.3015 132 -76.1004 133 -75.9489 134 -75.5362 135 -75.7668
136 -77.1990 137 -75.8638 138 -76.0274 139 -76.0161 140 -75.8884
141 -77.1581 142 -76.7045 143 -76.4547 144 -76.0713 145 -75.9993
146 -37.9603 147 -38.1183 148 -37.6239 149 -37.6359 150 -37.7571
151 -37.7644 152 -37.4823 153 -37.5144 154 -37.7568 155 -37.6566
156 -38.4127 157 -38.2188 158 -37.2903 159 -37.4177 160 -36.9689
161 -37.2946 162 -37.3430 163 -37.4327 164 -37.5846 165 -37.4512
166 -38.2990 167 -38.1284 168 -37.2501 169 -37.7278 170 -37.4214
171 -37.4453 172 -37.6288 173 -37.7299 174 -38.0430 175 -37.8676
176 -38.1807 177 -38.2712 178 -37.2746 179 -37.6880 180 -37.3856
181 -37.2104 182 -37.8941 183 -38.1238 184 -38.1978 185 -37.7525
186 -38.3398 187 -38.3742 188 -37.7152 189 -37.7594 190 -37.6118
191 -37.8287 192 -36.9083 193 -37.0628 194 -37.3456 195 -37.5945
196 -39.8435 197 -36.8321
E-fermi : -0.4105 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9965 2.00000
2 -22.6712 2.00000
3 -22.6493 2.00000
4 -22.6265 2.00000
5 -22.5945 2.00000
6 -22.5800 2.00000
7 -22.5777 2.00000
8 -22.5427 2.00000
9 -22.4730 2.00000
10 -22.4486 2.00000
11 -22.4038 2.00000
12 -22.4000 2.00000
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14 -22.2821 2.00000
15 -22.2254 2.00000
16 -22.1043 2.00000
17 -22.0890 2.00000
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19 -21.9365 2.00000
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22 -21.8694 2.00000
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24 -21.7404 2.00000
25 -21.5021 2.00000
26 -20.2856 2.00000
27 -19.9507 2.00000
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29 -19.8822 2.00000
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98 -11.4523 2.00000
99 -11.3324 2.00000
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103 -11.0454 2.00000
104 -10.9954 2.00000
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109 -10.6526 2.00000
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111 -10.5513 2.00000
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114 -10.3799 2.00000
115 -10.3365 2.00000
116 -10.2745 2.00000
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118 -10.2047 2.00000
119 -10.1888 2.00000
120 -10.1053 2.00000
121 -10.0610 2.00000
122 -10.0067 2.00000
123 -9.9230 2.00000
124 -9.8046 2.00000
125 -9.7124 2.00000
126 -9.5740 2.00000
127 -9.4759 2.00000
128 -9.4192 2.00000
129 -9.3297 2.00000
130 -9.2188 2.00000
131 -9.1754 2.00000
132 -9.1175 2.00000
133 -9.0948 2.00000
134 -9.0454 2.00000
135 -8.9518 2.00000
136 -8.8655 2.00000
137 -8.8191 2.00000
138 -8.8024 2.00000
139 -8.7890 2.00000
140 -8.7112 2.00000
141 -8.6984 2.00000
142 -8.4670 2.00000
143 -8.4022 2.00000
144 -8.3537 2.00000
145 -8.2858 2.00000
146 -8.1454 2.00000
147 -8.1069 2.00000
148 -8.0802 2.00000
149 -8.0165 2.00000
150 -7.9028 2.00000
151 -7.8662 2.00000
152 -7.8444 2.00000
153 -7.7979 2.00000
154 -7.7802 2.00000
155 -7.7102 2.00000
156 -7.6686 2.00000
157 -7.6248 2.00000
158 -7.5749 2.00000
159 -7.5292 2.00000
160 -7.4237 2.00000
161 -7.3944 2.00000
162 -7.3471 2.00000
163 -7.3013 2.00000
164 -7.2184 2.00000
165 -7.1950 2.00000
166 -7.1598 2.00000
167 -7.1412 2.00000
168 -7.1246 2.00000
169 -7.1175 2.00000
170 -7.1022 2.00000
171 -7.0558 2.00000
172 -7.0331 2.00000
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174 -7.0034 2.00000
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201 -6.2684 2.00000
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205 -6.1469 2.00000
206 -6.1259 2.00000
207 -6.1062 2.00000
208 -6.1000 2.00000
209 -6.0503 2.00000
210 -6.0225 2.00000
211 -6.0041 2.00000
212 -5.9946 2.00000
213 -5.9511 2.00000
214 -5.9442 2.00000
215 -5.9171 2.00000
216 -5.9073 2.00000
217 -5.8914 2.00000
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219 -5.8500 2.00000
220 -5.8293 2.00000
221 -5.7985 2.00000
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223 -5.7538 2.00000
224 -5.7123 2.00000
225 -5.6904 2.00000
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227 -5.6372 2.00000
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230 -5.5520 2.00000
231 -5.5323 2.00000
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234 -5.4612 2.00000
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236 -5.4023 2.00000
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239 -5.3301 2.00000
240 -5.3069 2.00000
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242 -5.2560 2.00000
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244 -5.2079 2.00000
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247 -5.1166 2.00000
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250 -5.0772 2.00000
251 -5.0567 2.00000
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253 -4.9820 2.00000
254 -4.9636 2.00000
255 -4.9412 2.00000
256 -4.9202 2.00000
257 -4.8559 2.00000
258 -4.8434 2.00000
259 -4.8168 2.00000
260 -4.7816 2.00000
261 -4.7677 2.00000
262 -4.7392 2.00000
263 -4.6954 2.00000
264 -4.6417 2.00000
265 -4.6320 2.00000
266 -4.5627 2.00000
267 -4.4904 2.00000
268 -4.3970 2.00000
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270 -4.3177 2.00000
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272 -4.1469 2.00000
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275 -4.0819 2.00000
276 -3.9920 2.00000
277 -3.9894 2.00000
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280 -3.7227 2.00000
281 -3.6063 2.00000
282 -3.5625 2.00000
283 -3.4532 2.00000
284 -3.4443 2.00000
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286 -3.4125 2.00000
287 -3.2788 2.00000
288 -3.1398 2.00000
289 -3.0593 2.00000
290 -2.9889 2.00000
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294 -2.8695 2.00000
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313 -2.3052 2.00000
314 -2.2938 2.00000
315 -2.2362 2.00000
316 -2.2205 2.00000
317 -2.1901 2.00000
318 -2.0777 2.00000
319 -1.9905 2.00000
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321 -1.8974 2.00000
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323 -1.8525 2.00000
324 -1.8199 2.00000
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327 -1.7770 2.00000
328 -1.7472 2.00000
329 -1.6917 2.00000
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331 -1.6405 2.00000
332 -1.5655 2.00000
333 -1.5564 2.00000
334 -1.5119 2.00000
335 -1.5072 2.00000
336 -1.4708 2.00000
337 -1.4589 2.00000
338 -1.4157 2.00000
339 -1.3952 2.00000
340 -1.3221 2.00000
341 -1.2125 2.00000
342 -0.8942 2.00331
343 -0.7258 2.04829
344 -0.6498 2.07066
345 -0.5669 1.97050
346 -0.5470 1.90725
347 0.4827 -0.00000
348 0.5879 -0.00000
349 0.7876 -0.00000
350 0.8450 -0.00000
351 1.0211 -0.00000
352 1.1474 -0.00000
353 1.6017 -0.00000
354 1.6212 -0.00000
355 1.7711 -0.00000
356 1.7939 -0.00000
357 1.8419 -0.00000
358 1.9116 -0.00000
359 1.9257 -0.00000
360 2.1151 -0.00000
361 2.1761 -0.00000
362 2.6807 -0.00000
363 2.9185 -0.00000
364 3.0160 -0.00000
365 3.0272 -0.00000
366 3.0743 -0.00000
367 3.1695 -0.00000
368 3.1923 -0.00000
369 3.2256 -0.00000
370 3.3023 -0.00000
371 3.3163 -0.00000
372 3.3545 -0.00000
373 3.3802 -0.00000
374 3.4793 -0.00000
375 3.5469 -0.00000
376 3.5477 -0.00000
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379 3.6862 -0.00000
380 3.7718 -0.00000
381 3.8126 -0.00000
382 3.9811 -0.00000
383 4.0731 -0.00000
384 4.1698 -0.00000
385 4.3965 -0.00000
386 4.5659 -0.00000
387 4.6012 -0.00000
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392 4.7570 -0.00000
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394 4.8222 -0.00000
395 4.8656 -0.00000
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397 4.9560 0.00000
398 4.9854 0.00000
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400 5.0264 0.00000
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402 5.0916 0.00000
403 5.1029 0.00000
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405 5.2186 0.00000
406 5.2465 0.00000
407 5.3702 0.00000
408 5.4108 0.00000
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410 5.5292 0.00000
411 5.6009 0.00000
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447 7.1911 0.00000
448 7.2234 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.451 -0.033 -0.314 -0.105 -0.004 -0.070
-4.359 2.234 0.285 0.053 0.240 0.067 0.003 0.045
-0.451 0.285 1.886 -0.198 0.248 0.204 -0.039 0.035
-0.033 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027
-0.314 0.240 0.248 0.209 1.525 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3809.66643 112.23017 -2894.29835 -173.52812 2273.50629 1137.67067
Hartree 6019.04001 9683.51893 6564.83762 -304.73258 1164.11950 217.55359
E(xc) -2772.55103 -2774.33069 -2771.87266 1.02979 5.80347 4.92481
Local -10842.79599-18518.34497-12355.57910 505.78772 -3366.20518 -1275.06334
n-local -1259.67531 -1258.61431 -1257.97647 -8.23138 0.10409 -5.24486
augment 137.10069 139.34857 140.84621 -0.37237 2.27791 0.25126
Kinetic 11612.06459 11703.59933 11658.96430 -17.76142 -81.46573 -75.56083
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6690771 -16.7786040 -19.2640639 2.1916409 -1.8596488 4.5312937
in kB -13.4800443 -10.9427395 -12.5637170 1.4293534 -1.2128334 2.9552379
external PRESSURE = -12.3288336 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.130E+02 -.772E+02 0.523E+02 0.142E+02 0.795E+02 -.352E+01 -.114E+01 -.228E+01 0.698E-03 -.124E-02 0.264E-02
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-----------------------------------------------------------------------------------------------
0.925E+01 0.442E+01 0.603E+02 -.165E-11 -.711E-14 -.355E-13 -.928E+01 -.444E+01 -.602E+02 0.136E-01 -.238E-01 -.113E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61095 5.98649 11.93486 0.006382 0.002543 0.005686
0.30190 6.68678 12.53990 0.002374 0.000436 0.000851
0.39198 7.96031 11.95931 0.000696 0.000159 -0.000971
12.78674 8.07447 10.92361 0.001403 -0.009244 0.004794
1.31432 8.90405 12.39639 0.001513 -0.000886 0.002604
2.12074 8.49074 13.45072 -0.003087 0.006574 -0.010451
2.04307 7.20928 0.47631 -0.006711 -0.004593 -0.000768
1.13791 6.25550 0.02654 0.000780 0.001604 -0.001173
2.88655 7.18155 1.69858 -0.000475 -0.002159 0.001074
3.01029 9.32265 0.75727 0.005269 0.002450 -0.000161
3.64867 9.07743 3.12806 0.007345 0.009944 0.015789
4.58629 10.09884 3.26828 0.001145 0.001538 -0.000260
4.67882 10.80925 4.46686 -0.006956 -0.005797 0.001211
3.82604 10.47695 5.51774 0.005972 0.004788 -0.002746
2.89439 9.43884 5.38583 0.005599 0.009433 0.003600
2.80492 8.73974 4.19588 0.003599 0.007251 -0.002979
4.47142 12.27662 7.04464 0.006187 -0.003156 0.001286
5.85953 12.37974 7.08135 0.006808 -0.003868 0.001660
6.43994 0.03390 7.66592 -0.004245 0.001421 0.008114
5.62791 1.03792 8.19626 0.006138 0.011315 -0.002622
4.23537 0.94241 8.11641 0.005074 -0.001887 0.003873
3.66278 13.29496 7.53717 -0.004730 -0.001794 0.002456
7.17509 2.05964 9.90261 0.000541 -0.003712 0.000065
7.29594 3.43039 10.47093 0.005363 0.007230 0.008103
6.34239 4.24638 9.85413 0.003122 0.006604 0.005347
5.65881 3.44957 8.81260 0.000834 -0.004101 -0.001496
6.14207 5.57871 10.20307 0.001789 0.012593 0.001511
7.01390 6.06128 11.17159 -0.000733 -0.008554 -0.007786
7.98787 5.25284 11.76329 0.000299 -0.004818 -0.001962
8.15326 3.90665 11.45708 0.000022 -0.002277 0.006689
8.84101 6.10566 12.61874 0.005264 0.000366 -0.002864
7.20971 7.45488 11.65394 0.000633 0.001576 -0.007883
9.26894 8.56334 12.61153 0.001753 0.005128 0.004135
10.26183 8.50508 0.05813 0.008935 0.005600 -0.000740
11.25080 9.47913 0.09993 0.000654 -0.007257 0.008587
11.23070 10.53581 12.73116 0.004386 -0.001842 0.001197
10.20654 10.63722 11.78921 0.002730 -0.002621 -0.006174
9.22800 9.65003 11.72281 0.012588 0.003493 -0.001466
12.58117 11.97441 0.45912 -0.005351 -0.005589 -0.005379
0.44909 12.10525 0.83911 -0.000121 0.002706 0.003098
0.76468 12.50291 2.14443 -0.002376 0.001754 -0.002314
13.20242 12.80266 3.03382 -0.000338 -0.002319 0.007741
11.86942 12.77692 2.60084 -0.000183 0.006343 -0.000291
11.55371 12.34984 1.32699 -0.006179 -0.000779 -0.000025
12.54542 12.32587 5.32823 0.004131 0.002262 -0.012048
12.60272 13.03938 6.60888 -0.003708 -0.011043 0.000264
0.18854 0.48528 6.54361 0.009964 0.001714 -0.000185
0.67184 0.53553 5.11901 0.000359 -0.001370 -0.004115
0.61206 1.17192 7.67862 -0.008729 -0.006218 0.011933
13.31543 0.96683 8.82952 0.004411 0.005448 0.004650
12.15055 0.20521 8.80577 -0.009938 -0.003242 0.005415
11.78164 12.89684 7.71557 0.003261 0.003466 0.004492
11.45726 0.30836 10.10221 -0.002622 -0.003348 -0.006940
0.04739 1.49173 10.24488 0.006001 0.010075 -0.003928
11.92123 1.47159 12.26265 -0.003735 0.004144 -0.010735
10.57116 1.48270 12.66093 -0.005157 0.001278 0.001983
10.20414 1.92868 0.39227 -0.001552 -0.001772 -0.010190
11.17432 2.39433 1.28133 -0.007165 0.006437 0.014067
12.52030 2.35814 0.90745 -0.012980 -0.001968 0.002111
12.89485 1.89032 13.18845 -0.000530 0.001958 0.008665
9.78106 3.38743 3.05349 -0.001991 0.000215 -0.020055
8.82526 4.03687 2.26386 0.000111 -0.000852 -0.012815
7.76439 4.71939 2.86795 0.004553 -0.004680 -0.009681
7.64516 4.75618 4.25582 -0.013783 0.007278 0.009254
8.59673 4.09082 5.04264 -0.002892 0.003663 -0.008657
9.65229 3.40726 4.45102 0.005549 -0.004243 -0.000524
5.41063 5.37468 5.43446 -0.003410 0.002469 -0.000817
5.13391 6.51461 6.38489 -0.005752 -0.001209 -0.001193
6.24244 7.36951 6.37540 0.007581 0.003513 -0.000525
7.18570 6.88336 5.34481 -0.004796 0.001838 0.002100
6.38802 8.45040 7.24246 -0.004208 -0.004559 -0.006770
5.31870 8.65816 8.10209 -0.000134 -0.006666 -0.004284
4.16498 7.87236 8.06288 -0.005001 -0.013339 -0.005040
4.04048 6.76848 7.21525 0.001083 -0.005315 -0.007251
3.16440 8.49379 8.97829 0.001913 0.001728 0.003076
5.12081 9.75741 9.07750 -0.008215 0.000902 -0.000895
3.05840 10.78313 10.05473 0.001501 -0.006545 -0.005508
1.69430 10.93798 9.78504 -0.005176 -0.000562 0.000331
1.02643 12.10834 10.13685 -0.005296 -0.007621 -0.001572
1.73116 13.18751 10.67749 -0.006831 -0.000686 0.002211
3.06043 12.98839 11.06578 -0.003059 -0.000332 0.000793
3.71702 11.79103 10.78054 -0.003216 -0.005522 -0.001088
1.50053 3.63975 10.08931 -0.003369 -0.003737 -0.006476
0.09792 3.06726 10.24712 0.008219 -0.015951 -0.019186
12.57128 3.59613 9.26126 0.007279 0.008269 -0.001522
12.96831 4.30962 8.18198 0.016793 -0.003092 -0.010303
0.90707 4.52995 7.89952 -0.031754 -0.010834 0.002334
1.86399 4.18354 8.78994 0.012752 0.002316 -0.015946
11.08525 5.88162 7.97430 -0.004446 0.001826 -0.003367
10.87325 7.00181 7.05257 0.008370 0.003048 -0.009658
11.51585 6.71120 5.83983 -0.017186 0.009134 0.010358
12.30155 5.46651 6.03010 -0.009939 0.000473 0.003155
11.38822 7.53169 4.72157 -0.001502 0.004911 0.000433
10.63106 8.67991 4.93233 -0.003279 0.007802 0.005315
10.10896 9.01633 6.18326 0.008656 -0.008707 -0.006994
10.18816 8.18444 7.28798 -0.010063 0.007264 0.003522
9.33193 10.26347 6.05485 -0.007013 -0.001712 0.019781
10.09899 9.66258 3.95095 -0.002204 -0.009556 -0.000832
8.61353 11.69293 4.17019 0.016050 -0.017020 0.009459
7.82395 11.57955 3.02188 -0.004036 0.004367 0.003653
7.03454 12.65196 2.60512 -0.016454 0.000470 -0.014569
7.03591 0.36975 3.35009 0.002751 -0.012502 -0.006701
7.86914 0.49451 4.46703 -0.006308 0.013655 0.004289
8.65817 12.90432 4.87320 -0.004764 -0.007443 -0.008430
5.58823 1.72834 1.95183 -0.002505 0.001313 -0.000849
4.40145 2.45949 2.06043 0.017448 -0.006225 0.001529
3.75516 2.86993 0.89747 -0.003071 0.005316 -0.009032
4.27478 2.54660 13.17802 0.004619 -0.013848 0.004790
5.45860 1.81236 13.09434 -0.010521 0.006081 -0.020310
6.13527 1.40917 0.70703 -0.005054 0.007138 -0.005616
12.07534 6.87774 11.01541 -0.003087 0.004047 -0.001293
3.38588 8.50014 1.85508 -0.005829 -0.001280 0.000374
6.18664 2.14754 8.88749 -0.006605 -0.002218 0.003439
8.40918 7.44392 12.41104 0.007973 0.011214 -0.001515
13.38040 13.01901 4.43253 -0.001635 0.003536 0.003093
12.28063 1.05430 10.94553 0.011163 0.002219 0.000304
6.72201 5.62970 4.92518 0.013815 -0.010401 -0.006257
3.76448 9.66205 9.51502 -0.005628 -0.001350 -0.002827
12.04905 5.04192 7.37959 0.004358 -0.008070 0.000626
9.30681 10.57439 4.69205 -0.000406 -0.003652 -0.002788
3.79173 11.10246 6.73957 0.001062 0.008563 0.007801
12.18688 4.86371 12.17730 -0.001809 -0.010259 0.003615
12.54397 8.98002 10.13826 0.004347 -0.001705 0.004403
3.08177 6.25324 2.46825 -0.000183 -0.001498 -0.000496
3.31821 10.49547 0.61533 0.004715 0.004323 0.001479
12.25974 11.48160 12.73836 -0.007227 -0.007007 0.004818
7.75177 1.04339 10.24947 -0.003732 -0.001794 0.005473
4.80882 3.82668 8.01721 0.007203 0.001417 0.000739
9.75544 5.74362 13.34170 0.000839 -0.005095 -0.005506
6.50061 8.42646 11.43907 0.004577 0.005342 -0.009232
10.92540 2.77037 2.59540 -0.013139 0.008299 -0.009378
11.93121 11.29530 5.08668 0.003082 -0.001124 0.004942
1.50580 1.26671 4.61714 -0.000723 -0.003455 0.002696
10.34949 13.31187 10.35339 -0.001628 0.000677 -0.003710
2.27018 3.70508 11.05420 0.009327 -0.007781 0.010583
1.23302 1.00738 10.88127 -0.011341 -0.002974 0.001363
4.71096 4.42738 5.14261 -0.003226 -0.003367 0.002638
8.17721 7.44684 4.90225 0.004690 0.002706 0.001436
2.02813 8.09029 9.19793 0.001530 -0.006608 -0.005925
5.93203 10.59915 9.41605 0.002432 -0.000250 -0.001744
6.21178 1.44370 3.15353 0.004707 -0.002732 0.001960
10.53870 5.68294 9.05809 -0.000048 -0.007628 -0.006136
13.04712 4.89811 5.25210 0.008151 -0.010831 -0.001731
8.77585 10.88225 6.95902 -0.004360 0.007587 0.003248
10.24358 9.67926 2.74348 -0.002017 0.000718 0.000565
1.35914 9.90984 11.98419 0.003873 0.002693 0.003177
1.04182 5.26994 0.48243 -0.005265 -0.004788 0.005603
5.21922 10.36767 2.42520 0.005228 0.002192 0.006905
5.39270 11.62550 4.56220 -0.003630 0.000810 -0.003307
2.22123 9.22085 6.21501 -0.012484 0.002131 0.006844
2.06170 7.95041 4.08201 0.007297 0.012826 0.005009
6.50438 11.57691 6.73142 0.003052 -0.004087 0.000215
7.52350 0.08856 7.76134 -0.008519 0.001397 -0.006747
3.60995 1.72002 8.54905 0.002191 0.000389 -0.003510
2.58540 13.15090 7.52780 -0.001596 0.004693 0.002069
5.38474 6.20003 9.72744 0.004927 -0.000286 -0.005912
8.92714 3.29610 11.92283 -0.006015 0.003723 0.002110
10.27856 7.69343 0.77758 -0.003787 0.008849 0.001717
12.01816 9.43264 0.87101 0.000887 0.002992 0.004186
10.16964 11.48506 11.10785 0.008327 0.001136 0.000612
8.43577 9.73709 10.97988 0.007836 0.000078 0.000073
1.24785 11.84680 0.14459 0.012844 -0.005160 -0.007481
1.80579 12.53784 2.46747 -0.001773 -0.005676 -0.011577
11.07059 13.06890 3.28254 0.005602 -0.002336 -0.015535
10.51487 12.28078 1.00716 0.003259 0.002099 -0.000859
1.47830 1.83056 7.64711 0.009975 0.005728 0.001443
10.91885 12.22975 7.74861 -0.014338 -0.006695 -0.006334
9.80600 1.10779 11.98324 -0.003156 0.005555 0.008814
9.15574 1.88791 0.68705 0.001577 0.006524 -0.004029
13.27886 2.67160 1.62591 0.008633 0.011223 0.007052
0.48253 1.85334 12.93316 -0.007437 -0.002267 0.012145
8.94436 4.07728 1.18440 0.002008 -0.003344 -0.003387
7.04364 5.25883 2.25088 0.006350 -0.012097 0.003767
8.51757 4.13284 6.13106 -0.005739 0.002415 0.009832
10.40644 2.90094 5.05589 -0.004819 0.004939 -0.003853
7.26141 9.10216 7.25077 -0.001490 0.000861 -0.002072
3.14466 6.15141 7.19785 0.004400 -0.001446 -0.002464
1.11838 10.13650 9.32961 -0.002049 0.002653 -0.003962
13.42780 12.13300 9.97581 -0.002281 -0.000199 -0.001947
3.58989 0.31806 11.58296 0.003990 0.007628 0.001835
4.75640 11.67001 11.07332 0.000387 0.002237 -0.001652
13.24013 3.36799 11.25633 -0.004788 0.009980 0.032602
11.51425 3.43231 9.46674 0.001942 -0.002061 0.007964
1.17821 5.00462 6.95614 -0.000328 0.002830 0.000949
2.91649 4.39668 8.60736 0.002811 -0.008526 -0.000690
11.81941 7.27660 3.75325 0.002185 -0.000230 -0.009448
9.73510 8.43255 8.24803 0.003936 0.000436 0.008233
7.80072 10.63867 2.47183 0.002332 0.016490 0.003264
6.38333 12.53525 1.74000 0.000973 0.006668 0.003280
7.85243 1.43210 5.01874 0.004970 0.002047 0.008018
9.28158 12.99936 5.75957 0.010692 -0.006190 0.004503
4.01930 2.70998 3.05091 -0.001024 0.004996 0.006647
2.83731 3.45574 0.97752 0.018355 -0.010829 0.003329
5.87405 1.53576 12.12451 -0.009794 -0.001087 0.012808
7.07261 0.85872 0.62765 -0.025811 0.010318 -0.002372
11.29720 6.62335 10.39832 -0.004581 -0.004065 0.000981
3.75201 2.86945 12.27916 0.004799 -0.003385 0.009786
-----------------------------------------------------------------------------------
total drift: -0.011842 -0.046040 0.062569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6224396872 eV
energy without entropy= -1428.6723423704 energy(sigma->0) = -1428.63907391
d Force = 0.5338519E-03[ 0.308E-03, 0.760E-03] d Energy = 0.5543111E-03-0.205E-04
d Force =-0.1224353E+01[-0.122E+01,-0.122E+01] d Ewald =-0.1224353E+01 0.442E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000554 1 .order -0.000534 -0.000760 -0.000308
(g-gl).g = 0.241E-02 g.g = 0.255E-02 gl.gl = 0.254E-02
g(Force) = 0.255E-02 g(Stress)= 0.000E+00 ortho = 0.437E-04
gamma = 0.94688
trial = 0.29375
opt step = 0.49346 (harmonic = 0.49346) maximal distance =0.00228449
next E = -1428.622524 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7812821E-05 (-0.8268645E-02)
number of electron 692.0000067 magnetization
augmentation part 29.5069435 magnetization
free energy = -0.142862245038E+04 energy without entropy= -0.142867225179E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1442731E-03 (-0.1785897E-03)
number of electron 692.0000067 magnetization
augmentation part 29.5069434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9860
0.9860
free energy = -0.142862259466E+04 energy without entropy= -0.142867241431E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.8581941E-05 (-0.4674592E-05)
number of electron 692.0000067 magnetization
augmentation part 29.5069434 magnetization
free energy = -0.142862258607E+04 energy without entropy= -0.142867234232E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1509 2 -55.2417 3 -55.2589 4 -57.1702 5 -55.1044
6 -55.3078 7 -55.3238 8 -55.2090 9 -57.2473 10 -57.2678
11 -55.3567 12 -54.4399 13 -54.3236 14 -55.8711 15 -54.3738
16 -54.4922 17 -55.6867 18 -54.2634 19 -54.3668 20 -55.4098
21 -54.4208 22 -54.2577 23 -57.4299 24 -55.5418 25 -55.5397
26 -57.4753 27 -55.4425 28 -55.5479 29 -55.5135 30 -55.3612
31 -57.4088 32 -57.4577 33 -55.3327 34 -54.1350 35 -54.0865
36 -55.4498 37 -53.8979 38 -54.1598 39 -55.5894 40 -54.1546
41 -54.3235 42 -55.2713 43 -54.2831 44 -54.1441 45 -57.3202
46 -55.3452 47 -55.4269 48 -57.3133 49 -55.2947 50 -55.4980
51 -55.2659 52 -55.2114 53 -56.9550 54 -57.5107 55 -55.3854
56 -54.2174 57 -54.3086 58 -55.7150 59 -54.1902 60 -54.2877
61 -55.9964 62 -54.4019 63 -54.5766 64 -55.4226 65 -54.6795
66 -54.5219 67 -57.2350 68 -55.4056 69 -55.4032 70 -57.2947
71 -55.2426 72 -55.3469 73 -55.3947 74 -55.3268 75 -57.3330
76 -57.1801 77 -55.3167 78 -54.1800 79 -54.2355 80 -55.7603
81 -54.1477 82 -54.1977 83 -56.4655 84 -55.0451 85 -55.0415
86 -56.0539 87 -55.1937 88 -54.6324 89 -57.8826 90 -55.6131
91 -55.6177 92 -57.7312 93 -55.4260 94 -55.4554 95 -55.4342
96 -55.4135 97 -57.3572 98 -57.3089 99 -55.4656 100 -54.5609
101 -54.4497 102 -55.8823 103 -54.3300 104 -54.5364 105 -55.4855
106 -53.8129 107 -53.8765 108 -53.6789 109 -54.0030 110 -54.0724
111 -70.2681 112 -70.6280 113 -70.9112 114 -70.8785 115 -70.7011
116 -70.5781 117 -70.6074 118 -70.6987 119 -71.2019 120 -70.8084
121 -77.2587 122 -75.8434 123 -75.8155 124 -75.9482 125 -76.0037
126 -76.8728 127 -76.1022 128 -76.1956 129 -76.1481 130 -76.1600
131 -77.3004 132 -76.1009 133 -75.9488 134 -75.5364 135 -75.7696
136 -77.1982 137 -75.8629 138 -76.0305 139 -76.0181 140 -75.8872
141 -77.1554 142 -76.7019 143 -76.4562 144 -76.0710 145 -76.0000
146 -37.9606 147 -38.1198 148 -37.6240 149 -37.6365 150 -37.7558
151 -37.7629 152 -37.4827 153 -37.5143 154 -37.7566 155 -37.6572
156 -38.4115 157 -38.2171 158 -37.2898 159 -37.4182 160 -36.9677
161 -37.2927 162 -37.3441 163 -37.4333 164 -37.5830 165 -37.4497
166 -38.3005 167 -38.1285 168 -37.2508 169 -37.7276 170 -37.4201
171 -37.4439 172 -37.6295 173 -37.7296 174 -38.0425 175 -37.8664
176 -38.1805 177 -38.2705 178 -37.2758 179 -37.6886 180 -37.3859
181 -37.2098 182 -37.8923 183 -38.1220 184 -38.1993 185 -37.7532
186 -38.3408 187 -38.3746 188 -37.7148 189 -37.7597 190 -37.6118
191 -37.8285 192 -36.9076 193 -37.0660 194 -37.3471 195 -37.5925
196 -39.8394 197 -36.8359
E-fermi : -0.4098 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9951 2.00000
2 -22.6713 2.00000
3 -22.6493 2.00000
4 -22.6266 2.00000
5 -22.5964 2.00000
6 -22.5783 2.00000
7 -22.5780 2.00000
8 -22.5427 2.00000
9 -22.4744 2.00000
10 -22.4492 2.00000
11 -22.4064 2.00000
12 -22.4002 2.00000
13 -22.3532 2.00000
14 -22.2843 2.00000
15 -22.2249 2.00000
16 -22.1044 2.00000
17 -22.0892 2.00000
18 -21.9859 2.00000
19 -21.9368 2.00000
20 -21.8954 2.00000
21 -21.8842 2.00000
22 -21.8708 2.00000
23 -21.8001 2.00000
24 -21.7403 2.00000
25 -21.5115 2.00000
26 -20.2864 2.00000
27 -19.9500 2.00000
28 -19.8891 2.00000
29 -19.8808 2.00000
30 -19.7750 2.00000
31 -19.7365 2.00000
32 -19.7348 2.00000
33 -19.6941 2.00000
34 -19.6501 2.00000
35 -19.3804 2.00000
36 -18.1709 2.00000
37 -18.1019 2.00000
38 -17.9775 2.00000
39 -17.9306 2.00000
40 -17.7528 2.00000
41 -17.2888 2.00000
42 -17.1317 2.00000
43 -17.1156 2.00000
44 -16.9822 2.00000
45 -16.9055 2.00000
46 -16.8461 2.00000
47 -16.7664 2.00000
48 -16.6890 2.00000
49 -16.5918 2.00000
50 -16.4141 2.00000
51 -16.0276 2.00000
52 -15.9562 2.00000
53 -15.8610 2.00000
54 -15.7557 2.00000
55 -15.6234 2.00000
56 -15.3652 2.00000
57 -15.2813 2.00000
58 -15.2513 2.00000
59 -15.0674 2.00000
60 -15.0091 2.00000
61 -14.9925 2.00000
62 -14.7866 2.00000
63 -14.7575 2.00000
64 -14.7232 2.00000
65 -14.4239 2.00000
66 -14.3450 2.00000
67 -14.2876 2.00000
68 -14.2185 2.00000
69 -14.1983 2.00000
70 -14.1778 2.00000
71 -14.0872 2.00000
72 -14.0278 2.00000
73 -13.9888 2.00000
74 -13.9728 2.00000
75 -13.9277 2.00000
76 -13.8687 2.00000
77 -13.7159 2.00000
78 -13.6589 2.00000
79 -13.4946 2.00000
80 -13.3909 2.00000
81 -13.0461 2.00000
82 -12.9224 2.00000
83 -12.8923 2.00000
84 -12.7880 2.00000
85 -12.6631 2.00000
86 -12.5667 2.00000
87 -12.5493 2.00000
88 -12.5101 2.00000
89 -12.4491 2.00000
90 -12.2892 2.00000
91 -12.1756 2.00000
92 -12.0061 2.00000
93 -11.9681 2.00000
94 -11.7446 2.00000
95 -11.7015 2.00000
96 -11.6219 2.00000
97 -11.4682 2.00000
98 -11.4523 2.00000
99 -11.3311 2.00000
100 -11.2071 2.00000
101 -11.1686 2.00000
102 -11.0726 2.00000
103 -11.0454 2.00000
104 -10.9954 2.00000
105 -10.9742 2.00000
106 -10.8990 2.00000
107 -10.8345 2.00000
108 -10.6940 2.00000
109 -10.6526 2.00000
110 -10.5728 2.00000
111 -10.5511 2.00000
112 -10.5313 2.00000
113 -10.4217 2.00000
114 -10.3799 2.00000
115 -10.3365 2.00000
116 -10.2743 2.00000
117 -10.2683 2.00000
118 -10.2048 2.00000
119 -10.1886 2.00000
120 -10.1051 2.00000
121 -10.0606 2.00000
122 -10.0065 2.00000
123 -9.9226 2.00000
124 -9.8042 2.00000
125 -9.7121 2.00000
126 -9.5737 2.00000
127 -9.4755 2.00000
128 -9.4188 2.00000
129 -9.3295 2.00000
130 -9.2186 2.00000
131 -9.1756 2.00000
132 -9.1176 2.00000
133 -9.0945 2.00000
134 -9.0455 2.00000
135 -8.9523 2.00000
136 -8.8652 2.00000
137 -8.8191 2.00000
138 -8.8024 2.00000
139 -8.7889 2.00000
140 -8.7109 2.00000
141 -8.6983 2.00000
142 -8.4666 2.00000
143 -8.4017 2.00000
144 -8.3534 2.00000
145 -8.2857 2.00000
146 -8.1455 2.00000
147 -8.1070 2.00000
148 -8.0803 2.00000
149 -8.0163 2.00000
150 -7.9029 2.00000
151 -7.8664 2.00000
152 -7.8444 2.00000
153 -7.7981 2.00000
154 -7.7803 2.00000
155 -7.7104 2.00000
156 -7.6690 2.00000
157 -7.6250 2.00000
158 -7.5750 2.00000
159 -7.5294 2.00000
160 -7.4238 2.00000
161 -7.3942 2.00000
162 -7.3466 2.00000
163 -7.3010 2.00000
164 -7.2180 2.00000
165 -7.1949 2.00000
166 -7.1598 2.00000
167 -7.1409 2.00000
168 -7.1246 2.00000
169 -7.1172 2.00000
170 -7.1024 2.00000
171 -7.0559 2.00000
172 -7.0330 2.00000
173 -7.0197 2.00000
174 -7.0034 2.00000
175 -6.9627 2.00000
176 -6.9358 2.00000
177 -6.9115 2.00000
178 -6.8877 2.00000
179 -6.8544 2.00000
180 -6.8226 2.00000
181 -6.8149 2.00000
182 -6.7953 2.00000
183 -6.7488 2.00000
184 -6.7406 2.00000
185 -6.6919 2.00000
186 -6.6870 2.00000
187 -6.6600 2.00000
188 -6.6397 2.00000
189 -6.5909 2.00000
190 -6.5713 2.00000
191 -6.5243 2.00000
192 -6.4792 2.00000
193 -6.4606 2.00000
194 -6.4425 2.00000
195 -6.3977 2.00000
196 -6.3817 2.00000
197 -6.3784 2.00000
198 -6.3558 2.00000
199 -6.3359 2.00000
200 -6.2941 2.00000
201 -6.2684 2.00000
202 -6.2268 2.00000
203 -6.1972 2.00000
204 -6.1821 2.00000
205 -6.1469 2.00000
206 -6.1261 2.00000
207 -6.1061 2.00000
208 -6.1001 2.00000
209 -6.0503 2.00000
210 -6.0225 2.00000
211 -6.0040 2.00000
212 -5.9947 2.00000
213 -5.9511 2.00000
214 -5.9444 2.00000
215 -5.9170 2.00000
216 -5.9074 2.00000
217 -5.8914 2.00000
218 -5.8694 2.00000
219 -5.8500 2.00000
220 -5.8296 2.00000
221 -5.7986 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3809.79635 112.30265 -2893.40895 -172.91455 2273.75665 1137.98382
Hartree 6019.12874 9683.75119 6565.45192 -304.33389 1164.33460 217.45161
E(xc) -2772.55579 -2774.33378 -2771.87397 1.03080 5.80391 4.92648
Local -10842.77414-18518.68000-12357.03612 504.81065 -3366.65861 -1275.20040
n-local -1259.66589 -1258.61159 -1257.97804 -8.22690 0.10311 -5.24586
augment 137.09942 139.34994 140.84454 -0.37433 2.27662 0.25139
Kinetic 11612.05839 11703.62213 11658.94615 -17.80176 -81.46429 -75.62302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6912389 -16.7850775 -19.2400939 2.1900205 -1.8480056 4.5440155
in kB -13.4944979 -10.9469614 -12.5480841 1.4282966 -1.2052399 2.9635349
external PRESSURE = -12.3298478 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.616E+01 -.261E+02 -.578E+02 -.786E+01 0.277E+02 0.630E+02 0.170E+01 -.167E+01 -.519E+01 0.713E-03 0.323E-03 -.382E-03
0.735E+02 0.114E+02 -.210E+00 -.792E+02 -.122E+02 0.135E+01 0.573E+01 0.788E+00 -.114E+01 0.409E-03 -.141E-03 -.711E-03
-.337E+02 -.269E+02 0.656E+02 0.352E+02 0.293E+02 -.707E+02 -.152E+01 -.247E+01 0.516E+01 -.237E-03 0.188E-03 -.587E-03
-.412E+02 -.185E+02 0.142E+02 0.470E+02 0.196E+02 -.152E+02 -.576E+01 -.110E+01 0.100E+01 0.452E-03 0.474E-03 0.102E-02
-.406E+02 0.220E+02 0.638E+02 0.429E+02 -.234E+02 -.691E+02 -.232E+01 0.139E+01 0.525E+01 0.426E-03 -.783E-05 0.893E-04
0.241E+02 -.181E+02 -.573E+02 -.265E+02 0.195E+02 0.626E+02 0.242E+01 -.140E+01 -.521E+01 -.369E-03 -.233E-03 -.507E-03
0.229E+02 0.501E+02 0.551E+02 -.230E+02 -.551E+02 -.581E+02 0.635E-01 0.504E+01 0.298E+01 -.390E-03 0.678E-04 0.531E-03
0.379E+02 0.216E+02 0.618E+02 -.414E+02 -.223E+02 -.664E+02 0.350E+01 0.639E+00 0.465E+01 -.394E-03 0.489E-03 0.551E-03
0.587E-01 -.465E+02 -.373E+02 -.176E+00 0.516E+02 0.402E+02 0.121E+00 -.507E+01 -.294E+01 -.538E-03 -.138E-03 -.801E-03
-.273E+02 -.342E+02 -.470E+02 0.306E+02 0.347E+02 0.518E+02 -.330E+01 -.496E+00 -.481E+01 -.435E-03 0.370E-03 -.302E-03
0.380E+02 -.162E+02 -.446E+02 -.401E+02 0.176E+02 0.500E+02 0.206E+01 -.138E+01 -.535E+01 -.263E-03 -.690E-03 -.581E-03
0.441E+02 -.295E+02 -.177E+02 -.489E+02 0.326E+02 0.182E+02 0.482E+01 -.311E+01 -.446E+00 -.184E-03 0.242E-03 -.734E-03
-.142E+02 0.259E+02 0.251E+02 0.163E+02 -.274E+02 -.301E+02 -.220E+01 0.150E+01 0.508E+01 -.167E-03 0.495E-03 0.168E-03
-.396E+02 0.359E+02 0.210E+02 0.445E+02 -.388E+02 -.215E+02 -.493E+01 0.292E+01 0.479E+00 -.101E-02 0.290E-03 0.101E-02
0.555E+02 0.262E+01 0.318E+02 -.611E+02 -.448E+01 -.361E+02 0.553E+01 0.185E+01 0.436E+01 0.546E-03 0.638E-03 0.204E-03
0.100E+02 -.182E+02 0.174E+02 -.130E+02 0.200E+02 -.222E+02 0.292E+01 -.181E+01 0.485E+01 -.208E-04 0.305E-03 -.413E-03
-----------------------------------------------------------------------------------------------
0.928E+01 0.437E+01 0.601E+02 -.460E-12 -.789E-12 0.355E-14 -.934E+01 -.444E+01 -.601E+02 0.428E-01 0.165E-01 0.483E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61120 5.98623 11.93519 -0.000429 0.010223 -0.003846
0.30201 6.68664 12.54025 0.000764 0.001398 -0.001821
0.39211 7.96013 11.95949 0.001710 0.003819 -0.001036
12.78697 8.07441 10.92380 -0.007198 -0.018438 0.000813
1.31441 8.90395 12.39647 0.003105 -0.002462 0.005192
2.12096 8.49071 13.45080 -0.002541 0.007341 -0.008735
2.04323 7.20932 0.47649 -0.007836 -0.006169 0.000915
1.13793 6.25550 0.02688 0.004419 0.003667 0.001747
2.88652 7.18183 1.69896 -0.001737 -0.010512 0.001394
3.01045 9.32265 0.75757 0.004308 0.012861 -0.008827
3.64868 9.07757 3.12822 0.006861 0.010160 0.017679
4.58630 10.09894 3.26838 0.004873 0.006078 0.001417
4.67909 10.80956 4.46692 -0.010131 -0.006656 0.002041
3.82626 10.47721 5.51780 0.008580 0.008419 0.000965
2.89453 9.43931 5.38594 -0.001869 0.007290 0.009519
2.80484 8.74014 4.19614 -0.000108 0.002130 -0.008179
4.47157 12.27679 7.04458 0.007956 -0.000800 0.005153
5.85975 12.37992 7.08142 0.001284 -0.003647 0.000899
6.44007 0.03400 7.66606 -0.003662 0.002427 0.009181
5.62787 1.03789 8.19642 0.009528 0.013380 -0.000140
4.23533 0.94239 8.11650 0.006557 0.001868 0.006148
3.66280 13.29500 7.53721 -0.001908 -0.001857 0.000911
7.17498 2.05955 9.90307 -0.001824 -0.006403 -0.001190
7.29583 3.43027 10.47116 0.006902 0.012779 0.011999
6.34251 4.24636 9.85415 0.004208 0.010044 0.007066
5.65902 3.44967 8.81268 0.003272 -0.011449 -0.001655
6.14241 5.57882 10.20281 -0.000234 0.016339 0.000598
7.01414 6.06162 11.17136 -0.001668 -0.017352 -0.011748
7.98792 5.25303 11.76328 -0.001492 -0.006589 -0.004609
8.15310 3.90675 11.45733 0.002228 -0.006726 0.007533
8.84113 6.10585 12.61844 0.008549 -0.001385 0.000537
7.21009 7.45509 11.65341 0.004267 0.002093 -0.005922
9.26926 8.56335 12.61135 0.002752 0.006625 0.003026
10.26183 8.50506 0.05828 0.012699 0.009211 0.000495
11.25097 9.47919 0.10040 -0.003956 -0.012077 0.009364
11.23111 10.53583 12.73163 0.002207 -0.004476 -0.000036
10.20733 10.63729 11.78938 -0.002986 -0.004716 -0.008354
9.22870 9.65007 11.72260 0.012737 0.002755 -0.001676
12.58109 11.97450 0.45961 0.001394 -0.004794 -0.006307
0.44903 12.10521 0.83934 -0.002578 0.005955 0.018526
0.76478 12.50295 2.14485 -0.013190 0.000623 -0.005597
13.20226 12.80282 3.03416 0.007682 -0.004884 0.000960
11.86935 12.77711 2.60098 -0.004033 0.011034 0.012993
11.55366 12.35008 1.32729 -0.013142 -0.004126 -0.007117
12.54530 12.32584 5.32843 0.006930 0.004793 -0.012247
12.60277 13.03931 6.60899 -0.005847 -0.011406 0.003186
0.18863 0.48511 6.54385 0.014195 0.005250 -0.002927
0.67190 0.53542 5.11910 -0.000494 -0.002995 -0.000617
0.61217 1.17189 7.67882 -0.014412 -0.011454 0.011325
13.31541 0.96681 8.82962 0.004925 0.004832 0.001171
12.15045 0.20533 8.80564 -0.013220 -0.002631 0.012852
11.78148 12.89694 7.71554 0.003849 0.004240 0.004694
11.45707 0.30848 10.10227 -0.002608 -0.007817 -0.017356
0.04735 1.49161 10.24483 0.004918 0.011182 -0.001067
11.92120 1.47150 12.26238 -0.012413 0.006188 -0.002671
10.57096 1.48262 12.66057 -0.000313 0.003703 0.004721
10.20380 1.92875 0.39194 -0.005311 -0.003453 -0.016341
11.17386 2.39444 1.28084 -0.001824 0.006895 0.013307
12.51987 2.35817 0.90723 -0.009628 -0.001883 -0.000581
12.89476 1.89026 13.18836 0.000145 0.000253 0.004596
9.78083 3.38749 3.05280 -0.005038 0.001914 -0.021112
8.82481 4.03695 2.26328 0.001191 -0.001607 -0.012216
7.76406 4.71945 2.86764 0.003134 -0.003630 -0.011939
7.64510 4.75612 4.25554 -0.010072 0.004031 0.012786
8.59693 4.09067 5.04228 -0.004237 0.004896 -0.016778
9.65244 3.40713 4.45031 0.001517 -0.001676 0.004208
5.41083 5.37448 5.43418 -0.005890 0.003051 0.001078
5.13395 6.51445 6.38459 -0.007895 -0.000119 0.000321
6.24248 7.36938 6.37508 0.005769 0.007278 0.002859
7.18586 6.88340 5.34463 -0.020745 -0.012608 0.007287
6.38791 8.45030 7.24216 -0.008476 -0.004492 -0.004818
5.31852 8.65798 8.10190 0.003532 -0.004844 -0.005221
4.16483 7.87221 8.06282 -0.004292 -0.020300 -0.011925
4.04045 6.76832 7.21500 0.001169 -0.006617 -0.007978
3.16419 8.49344 8.97812 0.007663 0.008485 0.004886
5.12055 9.75740 9.07731 -0.010910 -0.004448 -0.005149
3.05810 10.78295 10.05456 0.002439 -0.005737 -0.005542
1.69401 10.93784 9.78476 -0.003896 -0.000680 0.000821
1.02621 12.10821 10.13663 -0.006276 -0.007344 -0.002189
1.73098 13.18731 10.67735 -0.008225 0.000212 0.002802
3.06024 12.98830 11.06551 -0.002019 -0.003353 -0.000297
3.71685 11.79097 10.78032 -0.005553 -0.009481 -0.004531
1.50114 3.63940 10.08916 -0.030707 -0.003960 -0.041037
0.09820 3.06704 10.24720 0.006945 -0.011785 -0.018747
12.57145 3.59623 9.26140 0.002793 0.005701 0.002312
12.96825 4.30970 8.18205 0.018723 -0.003522 -0.011238
0.90692 4.52987 7.89940 -0.026587 -0.011697 0.006439
1.86417 4.18342 8.78940 0.009547 -0.003887 -0.007367
11.08551 5.88181 7.97414 -0.015912 -0.006397 0.018199
10.87319 7.00184 7.05262 0.011286 0.004400 -0.011153
11.51583 6.71119 5.83989 -0.020748 0.014102 0.009685
12.30149 5.46647 6.03005 -0.021812 0.011250 0.010863
11.38803 7.53178 4.72160 0.000381 -0.000424 0.006060
10.63098 8.67991 4.93248 -0.003466 0.007951 0.007552
10.10900 9.01640 6.18355 0.009030 -0.010254 -0.011573
10.18814 8.18451 7.28816 -0.009320 0.007068 0.006753
9.33185 10.26328 6.05517 -0.012304 0.009389 0.018370
10.09893 9.66237 3.95111 -0.008733 -0.001696 0.008116
8.61348 11.69273 4.17013 0.016871 -0.009511 0.018543
7.82394 11.57938 3.02180 -0.002401 0.000260 0.001907
7.03470 12.65181 2.60508 -0.017198 0.005260 -0.012771
7.03605 0.36973 3.35002 0.002982 -0.010470 -0.003067
7.86920 0.49464 4.46709 -0.000078 0.005464 0.008142
8.65818 12.90428 4.87330 -0.007482 -0.010937 -0.014788
5.58851 1.72824 1.95186 -0.006235 0.006245 0.001718
4.40186 2.45964 2.06054 0.007884 -0.001090 -0.005287
3.75500 2.87021 0.89768 0.013347 -0.005067 -0.006775
4.27448 2.54666 13.17810 0.012026 -0.019037 0.020522
5.45833 1.81227 13.09430 -0.014904 0.008785 -0.013246
6.13521 1.40919 0.70688 0.001724 0.001293 -0.006224
12.07549 6.87746 11.01554 0.000069 0.006768 -0.000157
3.38596 8.50021 1.85521 -0.003984 0.002639 0.007173
6.18673 2.14747 8.88781 -0.010010 -0.002077 0.001650
8.40941 7.44397 12.41067 0.010692 0.015718 -0.000801
13.38030 13.01889 4.43283 -0.000507 0.006118 -0.000430
12.28035 1.05429 10.94535 0.017896 0.005373 0.002970
6.72204 5.62952 4.92510 0.018551 -0.007938 -0.007916
3.76427 9.66181 9.51490 -0.008354 -0.001066 -0.002396
12.04907 5.04199 7.37948 0.005209 -0.009876 0.005599
9.30662 10.57433 4.69238 0.003710 -0.010770 -0.007469
3.79200 11.10256 6.73989 0.002116 0.005533 0.000926
12.18691 4.86355 12.17727 0.000011 -0.015208 0.007221
12.54379 8.97971 10.13826 0.006882 -0.000359 0.006075
3.08157 6.25364 2.46891 -0.002216 0.002210 -0.002164
3.31823 10.49564 0.61556 0.002513 -0.005035 0.004116
12.26001 11.48155 12.73896 -0.005918 -0.005221 0.000870
7.75145 1.04323 10.25013 -0.005135 -0.000948 0.007478
4.80922 3.82654 8.01707 0.005004 0.004198 -0.002379
9.75562 5.74378 13.34137 0.001345 -0.004567 -0.006382
6.50133 8.42679 11.43835 0.002861 0.009972 -0.012275
10.92515 2.77072 2.59464 -0.013351 0.009140 -0.006460
11.93099 11.29540 5.08683 0.000415 -0.004583 0.004731
1.50591 1.26644 4.61708 -0.001091 -0.004103 0.003148
10.34932 13.31176 10.35329 -0.001253 0.001642 -0.003099
2.27064 3.70464 11.05338 0.034286 -0.007436 0.039537
1.23280 1.00712 10.88147 -0.012614 -0.003733 0.000955
4.71125 4.42710 5.14235 -0.003571 -0.004229 0.002546
8.17725 7.44647 4.90211 0.019537 0.011398 -0.004626
2.02801 8.09001 9.19781 -0.002544 -0.009344 -0.006113
5.93159 10.59931 9.41556 0.005019 0.005017 -0.001682
6.21188 1.44370 3.15368 0.005456 -0.006273 -0.004609
10.53890 5.68282 9.05820 0.007539 -0.003186 -0.021199
13.04658 4.89825 5.25189 0.020565 -0.021679 -0.013756
8.77564 10.88230 6.95920 -0.001769 0.002660 0.002268
10.24335 9.67931 2.74374 -0.000610 -0.000870 -0.006899
1.35918 9.90974 11.98433 0.003627 0.003410 0.002343
1.04165 5.27010 0.48292 -0.005032 -0.006720 0.006862
5.21925 10.36786 2.42533 0.004693 0.001383 0.006468
5.39269 11.62615 4.56232 -0.004505 -0.002312 -0.004801
2.22104 9.22177 6.21522 -0.008457 0.002526 0.002467
2.06131 7.95082 4.08232 0.011371 0.017215 0.005787
6.50440 11.57707 6.73143 0.005463 -0.005772 -0.000230
7.52366 0.08878 7.76153 -0.009878 0.001334 -0.006569
3.61002 1.72009 8.54923 0.002418 -0.001127 -0.004177
2.58549 13.15103 7.52771 -0.003770 0.003610 0.002217
5.38517 6.20028 9.72697 0.007555 -0.002944 -0.004870
8.92697 3.29607 11.92327 -0.009202 0.006873 0.000572
10.27827 7.69346 0.77789 -0.003817 0.010477 0.000154
12.01794 9.43261 0.87193 -0.000326 0.003806 0.002101
10.17037 11.48527 11.10804 0.009751 -0.001305 0.002858
8.43656 9.73712 10.97941 0.010689 0.000310 0.002111
1.24757 11.84634 0.14502 0.017041 -0.005884 -0.011580
1.80578 12.53780 2.46814 -0.000912 -0.005926 -0.012171
11.07042 13.06911 3.28286 0.009850 -0.004057 -0.019583
10.51470 12.28051 1.00740 0.008482 0.003672 0.001208
1.47827 1.83049 7.64750 0.014010 0.008285 0.000483
10.91851 12.23007 7.74860 -0.014167 -0.006801 -0.006577
9.80581 1.10781 11.98283 -0.003091 0.005302 0.008584
9.15530 1.88830 0.68672 0.004115 0.005816 -0.005425
13.27821 2.67189 1.62588 0.008354 0.010572 0.006497
0.48259 1.85314 12.93306 -0.012008 -0.001708 0.014388
8.94372 4.07743 1.18374 0.001877 -0.003501 -0.000431
7.04315 5.25910 2.25067 0.009383 -0.014912 0.006650
8.51802 4.13272 6.13067 -0.006018 0.002329 0.011833
10.40686 2.90084 5.05502 -0.006550 0.005950 -0.005583
7.26120 9.10218 7.25057 -0.000810 0.001329 -0.002212
3.14460 6.15115 7.19754 0.007018 0.000235 -0.002399
1.11809 10.13642 9.32925 -0.002054 0.002630 -0.003789
13.42759 12.13300 9.97545 -0.001552 -0.000351 -0.001490
3.58976 0.31797 11.58246 0.005078 0.010137 0.003689
4.75630 11.66992 11.07286 0.000057 0.002513 -0.001264
13.24064 3.36799 11.25662 -0.003567 0.008247 0.027693
11.51433 3.43230 9.46696 0.005486 -0.001049 0.007712
1.17811 5.00454 6.95626 -0.000159 0.005717 -0.005332
2.91674 4.39616 8.60686 0.002683 -0.007177 -0.003077
11.81918 7.27650 3.75343 0.002945 0.000056 -0.013000
9.73514 8.43287 8.24821 0.004719 -0.001039 0.007663
7.80072 10.63847 2.47163 0.002106 0.018935 0.005045
6.38341 12.53522 1.74011 -0.000663 0.006008 0.000481
7.85277 1.43201 5.01916 0.003220 0.003247 0.006179
9.28180 12.99894 5.75959 0.009573 -0.004686 0.004636
4.01972 2.71027 3.05097 -0.000369 0.004688 0.008446
2.83730 3.45578 0.97777 0.012144 -0.006263 0.005154
5.87339 1.53546 12.12460 -0.006712 -0.002473 0.006655
7.07263 0.85858 0.62745 -0.029456 0.012431 -0.003084
11.29715 6.62312 10.39831 0.001511 -0.003129 0.005632
3.75184 2.86923 12.27961 -0.002643 0.001140 -0.002959
-----------------------------------------------------------------------------------
total drift: -0.015501 -0.044954 0.045545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6225860745 eV
energy without entropy= -1428.6723423157 energy(sigma->0) = -1428.63917149
d Force = 0.1299772E-03[ 0.508E-04, 0.209E-03] d Energy = 0.1463873E-03-0.164E-04
d Force =-0.8319837E+00[-0.832E+00,-0.832E+00] d Ewald =-0.8319833E+00-0.319E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2550919E-03 (-0.1590877E-01)
number of electron 692.0000068 magnetization
augmentation part 29.5066306 magnetization
free energy = -0.142862284975E+04 energy without entropy= -0.142867257402E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2613737E-03 (-0.3354523E-03)
number of electron 692.0000068 magnetization
augmentation part 29.5064549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
0.9991
free energy = -0.142862311112E+04 energy without entropy= -0.142867269091E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1876713E-04 (-0.1008041E-04)
number of electron 692.0000068 magnetization
augmentation part 29.5063605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
0.9673 1.9377
free energy = -0.142862309235E+04 energy without entropy= -0.142867267258E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1669781E-05 (-0.3849980E-05)
number of electron 692.0000068 magnetization
augmentation part 29.5063605 magnetization
free energy = -0.142862309069E+04 energy without entropy= -0.142867255454E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1514 2 -55.2426 3 -55.2600 4 -57.1706 5 -55.1052
6 -55.3088 7 -55.3247 8 -55.2094 9 -57.2479 10 -57.2689
11 -55.3588 12 -54.4417 13 -54.3253 14 -55.8724 15 -54.3760
16 -54.4942 17 -55.6865 18 -54.2635 19 -54.3666 20 -55.4098
21 -54.4208 22 -54.2578 23 -57.4300 24 -55.5413 25 -55.5394
26 -57.4752 27 -55.4420 28 -55.5476 29 -55.5130 30 -55.3604
31 -57.4079 32 -57.4571 33 -55.3318 34 -54.1340 35 -54.0852
36 -55.4494 37 -53.8969 38 -54.1592 39 -55.5886 40 -54.1544
41 -54.3231 42 -55.2709 43 -54.2821 44 -54.1430 45 -57.3195
46 -55.3448 47 -55.4270 48 -57.3139 49 -55.2945 50 -55.4978
51 -55.2659 52 -55.2112 53 -56.9546 54 -57.5112 55 -55.3848
56 -54.2161 57 -54.3072 58 -55.7145 59 -54.1897 60 -54.2875
61 -55.9969 62 -54.4009 63 -54.5759 64 -55.4223 65 -54.6803
66 -54.5222 67 -57.2352 68 -55.4070 69 -55.4047 70 -57.2947
71 -55.2439 72 -55.3482 73 -55.3956 74 -55.3272 75 -57.3337
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.16359 112.52087 -2892.48473 -172.57341 2273.94632 1137.37857
Hartree 6019.01858 9683.90402 6566.22565 -303.87629 1164.39836 217.31923
E(xc) -2772.54769 -2774.32311 -2771.86260 1.03097 5.80465 4.92512
Local -10842.34548-18519.04402-12358.75653 503.95598 -3366.88484 -1274.58775
n-local -1259.65513 -1258.60710 -1257.96273 -8.22187 0.11400 -5.24154
augment 137.10099 139.34878 140.84297 -0.37359 2.27707 0.25226
Kinetic 11612.04350 11703.57034 11658.87589 -17.80509 -81.49585 -75.58802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7344369 -16.8158373 -19.3076976 2.1367048 -1.8402989 4.4578850
in kB -13.5226709 -10.9670224 -12.5921742 1.3935250 -1.2002138 2.9073619
external PRESSURE = -12.3606225 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.923E+01 0.437E+01 0.602E+02 -.114E-11 -.256E-12 -.686E-12 -.920E+01 -.439E+01 -.601E+02 -.373E-01 -.221E-01 -.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61150 5.98608 11.93553 -0.013306 -0.008037 -0.005743
0.30216 6.68649 12.54065 -0.000734 0.004654 -0.007080
0.39231 7.95997 11.95970 -0.001181 -0.000197 -0.001156
12.78713 8.07403 10.92406 -0.011867 -0.008522 -0.008686
1.31456 8.90379 12.39665 0.001858 0.004640 -0.000766
2.12120 8.49080 13.45075 0.002441 -0.002136 0.004517
2.04330 7.20928 0.47672 -0.001217 0.004862 0.002459
1.13801 6.25556 0.02732 0.002339 -0.004373 0.003795
2.88646 7.18200 1.69945 -0.004321 -0.004716 -0.006223
3.01071 9.32285 0.75781 -0.002103 0.002183 -0.011059
3.64879 9.07790 3.12871 0.002981 0.002388 0.002047
4.58640 10.09916 3.26853 0.007206 0.009488 0.005912
4.67926 10.80983 4.46703 -0.001361 0.002881 -0.000466
3.82667 10.47767 5.51790 -0.000617 0.003598 0.012073
2.89467 9.44000 5.38623 -0.007719 0.002015 0.006619
2.80473 8.74065 4.19633 0.000899 0.008073 0.006086
4.47189 12.27698 7.04460 0.003502 0.002996 0.010250
5.86004 12.38008 7.08152 -0.000651 -0.000471 0.001535
6.44017 0.03418 7.66638 -0.003164 0.001255 0.005666
5.62797 1.03807 8.19661 0.004863 0.006943 -0.000734
4.23539 0.94239 8.11670 0.005637 0.001421 0.003735
3.66280 13.29502 7.53727 0.007405 0.003051 0.002036
7.17480 2.05933 9.90362 -0.002495 0.000970 0.001434
7.29582 3.43032 10.47164 0.000548 0.007566 0.003994
6.34272 4.24650 9.85429 0.003077 0.008163 0.004870
5.65933 3.44961 8.81275 0.003600 -0.008383 0.001137
6.14283 5.57922 10.20250 -0.004936 0.004038 -0.005776
7.01440 6.06175 11.17090 0.004592 -0.008106 -0.001896
7.98795 5.25317 11.76319 -0.000205 -0.005016 -0.002970
8.15294 3.90678 11.45777 0.003103 -0.002968 0.008194
8.84141 6.10606 12.61808 0.002912 0.001021 -0.002048
7.21061 7.45537 11.65267 0.006609 0.006718 -0.003839
9.26970 8.56347 12.61119 0.008814 0.011238 0.000321
10.26202 8.50519 0.05847 0.003704 0.001026 0.001457
11.25111 9.47908 0.10112 0.000865 -0.002359 0.004353
11.23166 10.53577 12.73220 -0.004468 -0.012290 -0.000989
10.20825 10.63731 11.78944 0.002277 -0.000931 -0.004277
9.22976 9.65016 11.72230 0.003662 -0.001665 -0.002723
12.58100 11.97454 0.46011 0.000582 -0.000717 0.001735
0.44892 12.10526 0.83992 0.004511 0.000679 0.006731
0.76469 12.50303 2.14528 -0.008444 0.001259 0.000458
13.20219 12.80293 3.03460 0.002114 -0.004348 -0.005757
11.86920 12.77752 2.60137 0.004415 0.004135 -0.000028
11.55339 12.35031 1.32756 -0.000930 -0.003040 0.000230
12.54526 12.32588 5.32849 0.001063 -0.001091 -0.003516
12.60273 13.03904 6.60918 0.008029 0.002211 0.000260
0.18896 0.48497 6.54410 -0.000094 -0.005011 -0.003568
0.67196 0.53524 5.11921 0.000045 -0.002296 0.006616
0.61207 1.17167 7.67925 0.005549 0.000066 0.000048
13.31546 0.96686 8.82976 -0.011614 -0.005265 0.004656
12.15012 0.20543 8.80569 -0.000460 0.003057 0.009921
11.78133 12.89714 7.71558 -0.008569 -0.006458 0.004677
11.45679 0.30849 10.10206 -0.000878 -0.003736 -0.012867
0.04739 1.49165 10.24476 -0.000277 0.004251 0.001087
11.92097 1.47148 12.26201 -0.004464 0.009585 0.009290
10.57070 1.48258 12.66021 0.001742 0.002397 -0.002752
10.20329 1.92878 0.39126 -0.001266 0.002326 -0.002627
11.17327 2.39468 1.28046 -0.002829 -0.000551 -0.006317
12.51919 2.35818 0.90696 0.007352 0.003157 0.008350
12.89466 1.89019 13.18833 -0.012440 -0.003085 -0.003260
9.78047 3.38760 3.05162 -0.009831 0.004646 -0.000475
8.82427 4.03701 2.26237 -0.000043 -0.000382 -0.005911
7.76369 4.71947 2.86705 0.004332 -0.005082 0.006998
7.64486 4.75611 4.25540 0.006157 -0.006644 -0.011761
8.59711 4.09057 5.04157 -0.002065 0.001771 -0.002430
9.65265 3.40694 4.44949 -0.011060 0.007680 -0.009302
5.41099 5.37429 5.43384 -0.009213 -0.004051 0.000025
5.13386 6.51424 6.38424 0.003489 0.003476 -0.003800
6.24261 7.36935 6.37474 -0.009248 -0.004475 0.000978
7.18573 6.88325 5.34451 0.010037 -0.006070 -0.008708
6.38765 8.45011 7.24171 -0.000488 0.006155 0.001839
5.31834 8.65768 8.10157 -0.005448 -0.004872 -0.001248
4.16458 7.87170 8.06255 0.005106 -0.007938 -0.007956
4.04045 6.76802 7.21456 -0.003351 -0.008801 -0.006596
3.16405 8.49313 8.97800 -0.001095 -0.000183 0.001614
5.12005 9.75730 9.07698 0.004368 0.001254 -0.006215
3.05777 10.78263 10.05426 -0.001209 -0.000926 -0.002689
1.69360 10.93765 9.78443 0.000692 -0.003359 0.000642
1.02584 12.10792 10.13633 -0.004029 -0.001302 0.000736
1.73063 13.18707 10.67721 -0.007784 -0.001462 0.002418
3.05997 12.98814 11.06518 -0.000742 -0.002411 0.000731
3.71655 11.79075 10.77998 -0.003164 -0.009576 -0.004331
1.50140 3.63890 10.08832 0.009762 0.000695 -0.000307
0.09866 3.06658 10.24700 -0.002824 0.011306 0.005513
12.57170 3.59646 9.26160 -0.000097 -0.000588 0.002660
12.96847 4.30974 8.18196 -0.001587 -0.008367 -0.001544
0.90631 4.52959 7.89935 0.010501 -0.002643 -0.005213
1.86455 4.18322 8.78861 -0.011133 -0.012304 0.005314
11.08558 5.88195 7.97425 -0.005225 -0.007354 -0.000616
10.87330 7.00196 7.05250 -0.004571 0.013376 0.014612
11.51547 6.71142 5.84012 -0.008457 0.004856 -0.003984
12.30107 5.46660 6.03017 0.005317 -0.010242 -0.013514
11.38782 7.53187 4.72175 0.001608 0.000000 0.001253
10.63082 8.68004 4.93279 0.004536 -0.001830 -0.002994
10.10920 9.01631 6.18372 -0.006050 0.001728 0.004944
10.18797 8.18472 7.28849 0.002390 -0.004916 -0.001239
9.33155 10.26320 6.05586 -0.000969 0.002902 -0.006006
10.09872 9.66208 3.95144 -0.011869 0.008816 0.000072
8.61368 11.69233 4.17035 -0.000367 -0.000725 0.000947
7.82390 11.57918 3.02173 0.001559 0.007896 0.009984
7.03462 12.65171 2.60482 -0.000872 0.001793 0.004995
7.03629 0.36953 3.34989 0.001897 0.000680 0.006220
7.86926 0.49488 4.46729 0.003703 -0.014644 0.000634
8.65808 12.90406 4.87319 0.003363 -0.006124 0.000931
5.58875 1.72821 1.95193 0.000644 0.004732 -0.006613
4.40250 2.45980 2.06060 -0.011616 0.009528 -0.000661
3.75501 2.87048 0.89784 0.027872 -0.016107 0.007800
4.27431 2.54644 13.17853 -0.001413 -0.008378 0.008136
5.45775 1.81231 13.09404 0.000665 -0.001478 0.012725
6.13517 1.40924 0.70660 -0.011600 0.007164 -0.003298
12.07568 6.87721 11.01569 -0.002640 0.000330 0.000806
3.38600 8.50034 1.85549 -0.001416 0.007860 0.013216
6.18668 2.14734 8.88824 -0.006228 0.001715 0.003381
8.40986 7.44428 12.41020 0.006868 0.008907 -0.002799
13.38017 13.01885 4.43320 0.002134 0.006947 -0.006654
12.28029 1.05436 10.94518 0.010896 0.002749 -0.000407
6.72237 5.62918 4.92487 0.002453 0.006657 0.004674
3.76387 9.66151 9.51473 -0.002833 -0.000214 -0.004058
12.04918 5.04193 7.37944 0.000987 -0.004013 0.002142
9.30643 10.57408 4.69266 0.005556 -0.014419 0.000782
3.79236 11.10278 6.74028 0.003425 0.001170 -0.009269
12.18694 4.86311 12.17734 0.008996 0.004049 0.004777
12.54368 8.97932 10.13834 0.011048 -0.006457 0.013376
3.08128 6.25417 2.46968 0.000002 -0.006165 0.001337
3.31830 10.49577 0.61591 0.005603 0.003800 0.002369
12.26024 11.48140 12.73972 -0.001871 -0.003095 -0.004979
7.75097 1.04302 10.25106 -0.002315 -0.003679 0.005233
4.80978 3.82642 8.01685 0.003723 0.004674 -0.001968
9.75587 5.74391 13.34086 0.005437 -0.005738 -0.001455
6.50226 8.42735 11.43727 0.001590 0.005338 -0.010306
10.92463 2.77131 2.59360 -0.007817 0.006928 0.000392
11.93074 11.29545 5.08709 0.002565 -0.003006 0.002108
1.50603 1.26604 4.61706 -0.000496 -0.002497 0.001741
10.34910 13.31166 10.35311 -0.001502 0.002104 -0.002075
2.27176 3.70397 11.05300 -0.003084 -0.008904 -0.006107
1.23232 1.00672 10.88173 -0.007120 -0.003972 0.000917
4.71156 4.42668 5.14208 -0.001618 0.001125 0.003651
8.17762 7.44619 4.90186 -0.003196 0.001735 0.005956
2.02781 8.08952 9.19756 0.001162 -0.005983 -0.005029
5.93114 10.59959 9.41494 -0.006880 -0.008565 -0.004334
6.21209 1.44360 3.15379 0.005522 -0.007269 -0.009097
10.53927 5.68262 9.05800 -0.003067 -0.003135 -0.002261
13.04624 4.89808 5.25142 -0.004501 -0.000733 0.011285
8.77536 10.88240 6.95947 -0.005867 0.005984 0.013020
10.24306 9.67937 2.74395 0.000185 -0.004179 0.002161
1.35929 9.90968 11.98454 0.002955 0.001163 0.002346
1.04136 5.27020 0.48363 -0.003679 -0.003786 0.005594
5.21937 10.36811 2.42560 0.005274 0.001105 0.004134
5.39261 11.62691 4.56238 -0.007369 -0.008040 -0.006433
2.22066 9.22295 6.21551 -0.002730 0.003461 -0.002934
2.06101 7.95161 4.08280 0.010074 0.015315 0.004054
6.50451 11.57718 6.73144 0.007011 -0.005774 -0.000046
7.52369 0.08907 7.76167 -0.007096 0.001490 -0.005661
3.61015 1.72017 8.54937 0.001707 -0.001194 -0.003837
2.58554 13.15126 7.52763 -0.005568 0.001923 0.002073
5.38581 6.20055 9.72631 0.005883 -0.001115 -0.005495
8.92660 3.29613 11.92382 -0.006438 0.005112 0.002457
10.27786 7.69366 0.77827 -0.003378 0.011663 -0.001334
12.01766 9.43262 0.87310 -0.000606 0.003582 0.001402
10.17141 11.48551 11.10831 0.010323 -0.002966 0.003411
8.43770 9.73716 10.97887 0.013809 0.000500 0.004530
1.24751 11.84568 0.14536 0.009047 -0.001605 -0.003583
1.80577 12.53765 2.46877 -0.004733 -0.005868 -0.013856
11.07036 13.06930 3.28295 0.003034 -0.000959 -0.012189
10.51463 12.28024 1.00772 0.003083 0.004554 -0.000019
1.47845 1.83053 7.64799 0.004724 0.000914 0.000878
10.91787 12.23036 7.74848 -0.005469 -0.000491 -0.006506
9.80553 1.10792 11.98247 -0.003309 0.004411 0.007029
9.15484 1.88888 0.68621 0.003150 0.003837 -0.007652
13.27754 2.67240 1.62594 0.000220 0.006130 -0.001337
0.48247 1.85285 12.93316 -0.011249 -0.001166 0.015010
8.94297 4.07756 1.18291 0.002205 -0.003213 -0.003991
7.04270 5.25920 2.25052 0.006260 -0.012748 0.003294
8.51847 4.13261 6.13037 -0.005081 0.001815 -0.000710
10.40727 2.90081 5.05385 -0.004533 0.004439 -0.003917
7.26091 9.10223 7.25028 -0.004135 -0.001273 -0.002462
3.14464 6.15083 7.19712 0.006192 -0.000988 -0.003081
1.11769 10.13637 9.32873 -0.002706 0.000958 -0.004119
13.42730 12.13298 9.97498 -0.003624 -0.001170 -0.001545
3.58967 0.31801 11.58189 0.002733 0.006648 0.002140
4.75618 11.66986 11.07228 -0.003166 0.002398 -0.001870
13.24122 3.36811 11.25742 0.005484 0.000217 0.000325
11.51452 3.43228 9.46736 0.010175 0.000272 0.006285
1.17799 5.00453 6.95633 -0.005312 0.004235 -0.003463
2.91709 4.39540 8.60619 0.005926 -0.003828 -0.006840
11.81894 7.27636 3.75344 0.000423 0.001728 -0.008107
9.73527 8.43325 8.24855 0.003547 -0.001171 0.009076
7.80076 10.63852 2.47148 0.001783 0.013238 0.002486
6.38351 12.53529 1.74025 -0.008931 0.004423 -0.011252
7.85323 1.43195 5.01977 0.001026 0.004791 0.004041
9.28221 12.99834 5.75968 0.000515 -0.003581 -0.006103
4.02025 2.71071 3.05118 0.003483 0.002245 0.002095
2.83748 3.45573 0.97816 0.004784 -0.000758 0.005677
5.87247 1.53505 12.12483 -0.002357 -0.004413 -0.007978
7.07218 0.85862 0.62716 -0.019811 0.006897 -0.005603
11.29712 6.62278 10.39839 0.009396 -0.000805 0.011621
3.75159 2.86898 12.28013 -0.004914 0.001641 -0.005294
-----------------------------------------------------------------------------------
total drift: -0.010709 -0.043203 0.056327
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6230906851 eV
energy without entropy= -1428.6725545444 energy(sigma->0) = -1428.63957864
d Force = 0.4789880E-03[ 0.203E-03, 0.755E-03] d Energy = 0.5046106E-03-0.256E-04
d Force =-0.7751883E+00[-0.775E+00,-0.775E+00] d Ewald =-0.7751883E+00 0.207E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000505 1 .order -0.000479 -0.000755 -0.000203
(g-gl).g = 0.188E-02 g.g = 0.208E-02 gl.gl = 0.255E-02
g(Force) = 0.208E-02 g(Stress)= 0.000E+00 ortho = 0.254E-03
gamma = 0.73836
trial = 0.33370
opt step = 0.45620 (harmonic = 0.45620) maximal distance =0.00161501
next E = -1428.623102 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1631244E-04 (-0.2164779E-02)
number of electron 692.0000068 magnetization
augmentation part 29.5063406 magnetization
free energy = -0.142862310867E+04 energy without entropy= -0.142867256496E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3730573E-04 (-0.4735976E-04)
number of electron 692.0000068 magnetization
augmentation part 29.5062583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9877
0.9877
free energy = -0.142862314597E+04 energy without entropy= -0.142867252723E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2717941E-05 (-0.1178288E-05)
number of electron 692.0000068 magnetization
augmentation part 29.5062583 magnetization
free energy = -0.142862314326E+04 energy without entropy= -0.142867250439E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1513 2 -55.2431 3 -55.2603 4 -57.1702 5 -55.1054
6 -55.3090 7 -55.3248 8 -55.2098 9 -57.2485 10 -57.2696
11 -55.3600 12 -54.4426 13 -54.3265 14 -55.8732 15 -54.3767
16 -54.4948 17 -55.6869 18 -54.2639 19 -54.3670 20 -55.4101
21 -54.4210 22 -54.2580 23 -57.4302 24 -55.5413 25 -55.5393
26 -57.4751 27 -55.4421 28 -55.5476 29 -55.5129 30 -55.3604
31 -57.4076 32 -57.4567 33 -55.3307 34 -54.1338 35 -54.0849
36 -55.4484 37 -53.8961 38 -54.1584 39 -55.5875 40 -54.1535
41 -54.3227 42 -55.2699 43 -54.2818 44 -54.1424 45 -57.3195
46 -55.3446 47 -55.4267 48 -57.3139 49 -55.2943 50 -55.4978
51 -55.2659 52 -55.2112 53 -56.9545 54 -57.5116 55 -55.3841
56 -54.2159 57 -54.3071 58 -55.7140 59 -54.1888 60 -54.2868
61 -55.9969 62 -54.4013 63 -54.5762 64 -55.4219 65 -54.6796
66 -54.5212 67 -57.2353 68 -55.4074 69 -55.4052 70 -57.2945
71 -55.2441 72 -55.3484 73 -55.3962 74 -55.3277 75 -57.3344
76 -57.1817 77 -55.3192 78 -54.1817 79 -54.2368 80 -55.7620
81 -54.1493 82 -54.1995 83 -56.4634 84 -55.0486 85 -55.0441
86 -56.0556 87 -55.1939 88 -54.6334 89 -57.8842 90 -55.6137
91 -55.6181 92 -57.7294 93 -55.4265 94 -55.4556 95 -55.4343
96 -55.4139 97 -57.3579 98 -57.3075 99 -55.4639 100 -54.5595
101 -54.4483 102 -55.8813 103 -54.3293 104 -54.5352 105 -55.4831
106 -53.8110 107 -53.8743 108 -53.6759 109 -54.0002 110 -54.0700
111 -70.2694 112 -70.6284 113 -70.9121 114 -70.8772 115 -70.7028
116 -70.5767 117 -70.6092 118 -70.7030 119 -71.2020 120 -70.8068
121 -77.2610 122 -75.8426 123 -75.8141 124 -75.9497 125 -76.0058
126 -76.8730 127 -76.1028 128 -76.1953 129 -76.1476 130 -76.1590
131 -77.3052 132 -76.0994 133 -75.9492 134 -75.5368 135 -75.7633
136 -77.1996 137 -75.8629 138 -76.0275 139 -76.0181 140 -75.8873
141 -77.1529 142 -76.7060 143 -76.4510 144 -76.0745 145 -75.9980
146 -37.9607 147 -38.1192 148 -37.6272 149 -37.6354 150 -37.7556
151 -37.7667 152 -37.4838 153 -37.5151 154 -37.7565 155 -37.6589
156 -38.4129 157 -38.2182 158 -37.2876 159 -37.4166 160 -36.9666
161 -37.2906 162 -37.3395 163 -37.4309 164 -37.5856 165 -37.4510
166 -38.2954 167 -38.1242 168 -37.2493 169 -37.7263 170 -37.4148
171 -37.4441 172 -37.6305 173 -37.7302 174 -38.0372 175 -37.8684
176 -38.1799 177 -38.2710 178 -37.2768 179 -37.6899 180 -37.3855
181 -37.2098 182 -37.8826 183 -38.1214 184 -38.1959 185 -37.7563
186 -38.3396 187 -38.3772 188 -37.7147 189 -37.7648 190 -37.6128
191 -37.8210 192 -36.9020 193 -37.0686 194 -37.3515 195 -37.5939
196 -39.8374 197 -36.8322
E-fermi : -0.4076 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9973 2.00000
2 -22.6737 2.00000
3 -22.6514 2.00000
4 -22.6270 2.00000
5 -22.6067 2.00000
6 -22.5776 2.00000
7 -22.5754 2.00000
8 -22.5429 2.00000
9 -22.4684 2.00000
10 -22.4494 2.00000
11 -22.4041 2.00000
12 -22.4016 2.00000
13 -22.3525 2.00000
14 -22.2881 2.00000
15 -22.2219 2.00000
16 -22.1049 2.00000
17 -22.0887 2.00000
18 -21.9869 2.00000
19 -21.9368 2.00000
20 -21.8991 2.00000
21 -21.8819 2.00000
22 -21.8674 2.00000
23 -21.8000 2.00000
24 -21.7360 2.00000
25 -21.4933 2.00000
26 -20.2861 2.00000
27 -19.9506 2.00000
28 -19.8877 2.00000
29 -19.8803 2.00000
30 -19.7762 2.00000
31 -19.7369 2.00000
32 -19.7354 2.00000
33 -19.6947 2.00000
34 -19.6518 2.00000
35 -19.3793 2.00000
36 -18.1734 2.00000
37 -18.1025 2.00000
38 -17.9771 2.00000
39 -17.9322 2.00000
40 -17.7538 2.00000
41 -17.2896 2.00000
42 -17.1310 2.00000
43 -17.1153 2.00000
44 -16.9806 2.00000
45 -16.9053 2.00000
46 -16.8463 2.00000
47 -16.7670 2.00000
48 -16.6883 2.00000
49 -16.5908 2.00000
50 -16.4129 2.00000
51 -16.0286 2.00000
52 -15.9559 2.00000
53 -15.8617 2.00000
54 -15.7557 2.00000
55 -15.6232 2.00000
56 -15.3667 2.00000
57 -15.2815 2.00000
58 -15.2522 2.00000
59 -15.0694 2.00000
60 -15.0109 2.00000
61 -14.9936 2.00000
62 -14.7864 2.00000
63 -14.7572 2.00000
64 -14.7238 2.00000
65 -14.4245 2.00000
66 -14.3434 2.00000
67 -14.2869 2.00000
68 -14.2201 2.00000
69 -14.1980 2.00000
70 -14.1781 2.00000
71 -14.0876 2.00000
72 -14.0271 2.00000
73 -13.9885 2.00000
74 -13.9734 2.00000
75 -13.9279 2.00000
76 -13.8684 2.00000
77 -13.7156 2.00000
78 -13.6561 2.00000
79 -13.4943 2.00000
80 -13.3907 2.00000
81 -13.0468 2.00000
82 -12.9224 2.00000
83 -12.8919 2.00000
84 -12.7867 2.00000
85 -12.6640 2.00000
86 -12.5675 2.00000
87 -12.5504 2.00000
88 -12.5106 2.00000
89 -12.4498 2.00000
90 -12.2898 2.00000
91 -12.1758 2.00000
92 -12.0061 2.00000
93 -11.9672 2.00000
94 -11.7455 2.00000
95 -11.7027 2.00000
96 -11.6232 2.00000
97 -11.4677 2.00000
98 -11.4528 2.00000
99 -11.3303 2.00000
100 -11.2069 2.00000
101 -11.1693 2.00000
102 -11.0734 2.00000
103 -11.0452 2.00000
104 -10.9960 2.00000
105 -10.9756 2.00000
106 -10.8993 2.00000
107 -10.8354 2.00000
108 -10.6936 2.00000
109 -10.6526 2.00000
110 -10.5732 2.00000
111 -10.5509 2.00000
112 -10.5313 2.00000
113 -10.4220 2.00000
114 -10.3787 2.00000
115 -10.3376 2.00000
116 -10.2758 2.00000
117 -10.2693 2.00000
118 -10.2038 2.00000
119 -10.1891 2.00000
120 -10.1054 2.00000
121 -10.0606 2.00000
122 -10.0063 2.00000
123 -9.9221 2.00000
124 -9.8034 2.00000
125 -9.7113 2.00000
126 -9.5740 2.00000
127 -9.4753 2.00000
128 -9.4199 2.00000
129 -9.3297 2.00000
130 -9.2180 2.00000
131 -9.1757 2.00000
132 -9.1170 2.00000
133 -9.0953 2.00000
134 -9.0451 2.00000
135 -8.9516 2.00000
136 -8.8651 2.00000
137 -8.8197 2.00000
138 -8.8033 2.00000
139 -8.7885 2.00000
140 -8.7115 2.00000
141 -8.6990 2.00000
142 -8.4669 2.00000
143 -8.4036 2.00000
144 -8.3543 2.00000
145 -8.2858 2.00000
146 -8.1462 2.00000
147 -8.1081 2.00000
148 -8.0797 2.00000
149 -8.0161 2.00000
150 -7.9025 2.00000
151 -7.8660 2.00000
152 -7.8447 2.00000
153 -7.7980 2.00000
154 -7.7808 2.00000
155 -7.7112 2.00000
156 -7.6694 2.00000
157 -7.6251 2.00000
158 -7.5742 2.00000
159 -7.5285 2.00000
160 -7.4243 2.00000
161 -7.3939 2.00000
162 -7.3459 2.00000
163 -7.3013 2.00000
164 -7.2178 2.00000
165 -7.1952 2.00000
166 -7.1599 2.00000
167 -7.1410 2.00000
168 -7.1243 2.00000
169 -7.1178 2.00000
170 -7.1033 2.00000
171 -7.0554 2.00000
172 -7.0330 2.00000
173 -7.0208 2.00000
174 -7.0028 2.00000
175 -6.9630 2.00000
176 -6.9360 2.00000
177 -6.9113 2.00000
178 -6.8878 2.00000
179 -6.8545 2.00000
180 -6.8231 2.00000
181 -6.8149 2.00000
182 -6.7954 2.00000
183 -6.7484 2.00000
184 -6.7405 2.00000
185 -6.6917 2.00000
186 -6.6867 2.00000
187 -6.6603 2.00000
188 -6.6394 2.00000
189 -6.5907 2.00000
190 -6.5708 2.00000
191 -6.5241 2.00000
192 -6.4800 2.00000
193 -6.4608 2.00000
194 -6.4424 2.00000
195 -6.3975 2.00000
196 -6.3819 2.00000
197 -6.3785 2.00000
198 -6.3563 2.00000
199 -6.3360 2.00000
200 -6.2940 2.00000
201 -6.2688 2.00000
202 -6.2267 2.00000
203 -6.1966 2.00000
204 -6.1812 2.00000
205 -6.1465 2.00000
206 -6.1255 2.00000
207 -6.1063 2.00000
208 -6.1001 2.00000
209 -6.0506 2.00000
210 -6.0224 2.00000
211 -6.0037 2.00000
212 -5.9941 2.00000
213 -5.9512 2.00000
214 -5.9438 2.00000
215 -5.9169 2.00000
216 -5.9075 2.00000
217 -5.8906 2.00000
218 -5.8698 2.00000
219 -5.8500 2.00000
220 -5.8291 2.00000
221 -5.7985 2.00000
222 -5.7696 2.00000
223 -5.7533 2.00000
224 -5.7118 2.00000
225 -5.6902 2.00000
226 -5.6823 2.00000
227 -5.6370 2.00000
228 -5.6177 2.00000
229 -5.5770 2.00000
230 -5.5519 2.00000
231 -5.5322 2.00000
232 -5.5205 2.00000
233 -5.5164 2.00000
234 -5.4609 2.00000
235 -5.4495 2.00000
236 -5.4019 2.00000
237 -5.3806 2.00000
238 -5.3580 2.00000
239 -5.3299 2.00000
240 -5.3070 2.00000
241 -5.2849 2.00000
242 -5.2554 2.00000
243 -5.2414 2.00000
244 -5.2074 2.00000
245 -5.1957 2.00000
246 -5.1789 2.00000
247 -5.1170 2.00000
248 -5.1041 2.00000
249 -5.0916 2.00000
250 -5.0785 2.00000
251 -5.0569 2.00000
252 -5.0104 2.00000
253 -4.9820 2.00000
254 -4.9634 2.00000
255 -4.9410 2.00000
256 -4.9193 2.00000
257 -4.8547 2.00000
258 -4.8430 2.00000
259 -4.8159 2.00000
260 -4.7818 2.00000
261 -4.7680 2.00000
262 -4.7389 2.00000
263 -4.6957 2.00000
264 -4.6428 2.00000
265 -4.6316 2.00000
266 -4.5630 2.00000
267 -4.4895 2.00000
268 -4.3967 2.00000
269 -4.3478 2.00000
270 -4.3173 2.00000
271 -4.2950 2.00000
272 -4.1469 2.00000
273 -4.1418 2.00000
274 -4.1126 2.00000
275 -4.0817 2.00000
276 -3.9917 2.00000
277 -3.9902 2.00000
278 -3.8670 2.00000
279 -3.8121 2.00000
280 -3.7189 2.00000
281 -3.6052 2.00000
282 -3.5616 2.00000
283 -3.4535 2.00000
284 -3.4455 2.00000
285 -3.4288 2.00000
286 -3.4120 2.00000
287 -3.2782 2.00000
288 -3.1401 2.00000
289 -3.0595 2.00000
290 -2.9886 2.00000
291 -2.9370 2.00000
292 -2.9113 2.00000
293 -2.8720 2.00000
294 -2.8697 2.00000
295 -2.8503 2.00000
296 -2.8124 2.00000
297 -2.7849 2.00000
298 -2.7545 2.00000
299 -2.7424 2.00000
300 -2.6841 2.00000
301 -2.6383 2.00000
302 -2.6302 2.00000
303 -2.6029 2.00000
304 -2.5634 2.00000
305 -2.5152 2.00000
306 -2.4961 2.00000
307 -2.4765 2.00000
308 -2.3948 2.00000
309 -2.3799 2.00000
310 -2.3756 2.00000
311 -2.3580 2.00000
312 -2.3231 2.00000
313 -2.3040 2.00000
314 -2.2939 2.00000
315 -2.2362 2.00000
316 -2.2205 2.00000
317 -2.1907 2.00000
318 -2.0767 2.00000
319 -1.9893 2.00000
320 -1.9403 2.00000
321 -1.8967 2.00000
322 -1.8642 2.00000
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324 -1.8199 2.00000
325 -1.8077 2.00000
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327 -1.7775 2.00000
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329 -1.6910 2.00000
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339 -1.3954 2.00000
340 -1.3212 2.00000
341 -1.2111 2.00000
342 -0.8967 2.00294
343 -0.7279 2.04599
344 -0.6475 2.07072
345 -0.5639 1.97033
346 -0.5449 1.91003
347 0.4824 -0.00000
348 0.5884 -0.00000
349 0.7857 -0.00000
350 0.8432 -0.00000
351 1.0199 -0.00000
352 1.1457 -0.00000
353 1.6006 -0.00000
354 1.6220 -0.00000
355 1.7713 -0.00000
356 1.7941 -0.00000
357 1.8419 -0.00000
358 1.9122 -0.00000
359 1.9255 -0.00000
360 2.1137 -0.00000
361 2.1749 -0.00000
362 2.6805 -0.00000
363 2.9186 -0.00000
364 3.0154 -0.00000
365 3.0263 -0.00000
366 3.0739 -0.00000
367 3.1693 -0.00000
368 3.1906 -0.00000
369 3.2265 -0.00000
370 3.3020 -0.00000
371 3.3171 -0.00000
372 3.3544 -0.00000
373 3.3802 -0.00000
374 3.4789 -0.00000
375 3.5462 -0.00000
376 3.5471 -0.00000
377 3.5853 -0.00000
378 3.6032 -0.00000
379 3.6857 -0.00000
380 3.7730 -0.00000
381 3.8134 -0.00000
382 3.9841 -0.00000
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384 4.1692 -0.00000
385 4.3955 -0.00000
386 4.5666 -0.00000
387 4.6025 -0.00000
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389 4.6533 -0.00000
390 4.6681 -0.00000
391 4.7206 -0.00000
392 4.7571 -0.00000
393 4.7989 -0.00000
394 4.8232 -0.00000
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396 4.9364 0.00000
397 4.9564 0.00000
398 4.9846 0.00000
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429 6.5904 0.00000
430 6.6707 0.00000
431 6.6990 0.00000
432 6.7142 0.00000
433 6.7283 0.00000
434 6.7795 0.00000
435 6.7856 0.00000
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437 6.8799 0.00000
438 6.9146 0.00000
439 6.9356 0.00000
440 6.9949 0.00000
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443 7.0760 0.00000
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445 7.1395 0.00000
446 7.1743 0.00000
447 7.1906 0.00000
448 7.2240 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.449 -0.033 -0.313 -0.105 -0.004 -0.070
-4.355 2.231 0.284 0.054 0.240 0.067 0.003 0.045
-0.449 0.284 1.885 -0.198 0.248 0.204 -0.039 0.035
-0.033 0.054 -0.198 1.400 0.209 -0.039 0.119 0.027
-0.313 0.240 0.248 0.209 1.525 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.29824 112.60068 -2892.14521 -172.44807 2274.01605 1137.15589
Hartree 6019.03360 9683.86378 6566.43812 -303.70999 1164.37111 217.31399
E(xc) -2772.54579 -2774.32020 -2771.85944 1.03100 5.80495 4.92476
Local -10842.25004-18519.08289-12359.31431 503.63316 -3366.90980 -1274.40665
n-local -1259.64779 -1258.60289 -1257.95269 -8.22751 0.11759 -5.24194
augment 137.10143 139.34773 140.84236 -0.37235 2.27715 0.25267
Kinetic 11612.04147 11703.53567 11658.83435 -17.78844 -81.51408 -75.57371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7509753 -16.8437451 -19.3424415 2.1178026 -1.8370217 4.4250054
in kB -13.5334570 -10.9852235 -12.6148336 1.3811973 -1.1980764 2.8859183
external PRESSURE = -12.3778380 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.914E+01 0.433E+01 0.601E+02 -.118E-11 -.107E-11 0.163E-11 -.915E+01 -.439E+01 -.601E+02 0.835E-02 0.889E-02 0.304E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61161 5.98602 11.93566 -0.018516 -0.014746 -0.006644
0.30221 6.68644 12.54080 -0.001277 0.006104 -0.008405
0.39238 7.95990 11.95978 -0.002069 -0.001799 -0.000858
12.78718 8.07389 10.92415 -0.013255 -0.004561 -0.012039
1.31462 8.90373 12.39672 0.001434 0.007261 -0.002835
2.12128 8.49083 13.45073 0.004298 -0.005418 0.009076
2.04332 7.20926 0.47681 0.000892 0.008480 0.003358
1.13805 6.25558 0.02748 0.001027 -0.007073 0.004924
2.88644 7.18207 1.69963 -0.005721 -0.002627 -0.008571
3.01081 9.32292 0.75789 -0.004618 -0.001914 -0.011887
3.64883 9.07803 3.12889 0.001525 -0.000252 -0.003711
4.58643 10.09924 3.26859 0.008060 0.010939 0.007712
4.67932 10.80993 4.46707 0.002254 0.007653 -0.000999
3.82682 10.47784 5.51794 -0.004046 0.001953 0.016260
2.89472 9.44026 5.38634 -0.009642 0.002532 0.006920
2.80469 8.74084 4.19641 0.001118 0.010629 0.011011
4.47200 12.27705 7.04460 0.001731 0.004303 0.012204
5.86015 12.38014 7.08156 -0.001585 0.000453 0.002002
6.44020 0.03424 7.66650 -0.002603 0.000513 0.004973
5.62800 1.03813 8.19668 0.003379 0.004529 -0.000628
4.23542 0.94239 8.11677 0.005181 0.001242 0.003190
3.66280 13.29503 7.53729 0.010813 0.004902 0.002632
7.17474 2.05925 9.90382 -0.003372 0.003406 0.002960
7.29581 3.43034 10.47182 -0.001632 0.005820 0.001959
6.34280 4.24655 9.85434 0.002882 0.007420 0.003981
5.65944 3.44958 8.81278 0.003804 -0.006893 0.002151
6.14298 5.57936 10.20239 -0.005418 0.000339 -0.008740
7.01449 6.06181 11.17073 0.007291 -0.004607 0.000672
7.98796 5.25322 11.76316 0.000648 -0.004686 -0.002463
8.15288 3.90679 11.45793 0.002921 -0.001845 0.008710
8.84151 6.10614 12.61794 0.001081 0.001675 -0.003179
7.21081 7.45547 11.65239 0.007691 0.008566 -0.003802
9.26986 8.56352 12.61113 0.010648 0.012391 -0.000225
10.26209 8.50523 0.05854 0.001445 -0.001744 0.003011
11.25116 9.47904 0.10139 0.001767 0.000033 0.004060
11.23186 10.53575 12.73241 -0.006340 -0.013129 -0.001687
10.20859 10.63731 11.78946 0.004028 -0.001257 -0.004122
9.23015 9.65020 11.72220 0.001678 -0.002461 -0.004423
12.58097 11.97455 0.46030 -0.000026 -0.000148 0.002664
0.44888 12.10528 0.84013 0.008471 -0.000808 0.003552
0.76465 12.50305 2.14544 -0.005832 0.001554 0.001943
13.20216 12.80297 3.03476 0.000185 -0.003935 -0.007367
11.86914 12.77767 2.60151 0.005903 0.002177 -0.005081
11.55329 12.35040 1.32765 0.002398 -0.002563 0.004363
12.54524 12.32590 5.32850 -0.001253 -0.003154 -0.000172
12.60272 13.03894 6.60925 0.013075 0.006856 -0.000830
0.18908 0.48492 6.54419 -0.004996 -0.009167 -0.003743
0.67198 0.53517 5.11925 0.000603 -0.002188 0.009515
0.61204 1.17159 7.67941 0.012918 0.004226 -0.003557
13.31547 0.96688 8.82981 -0.017311 -0.008677 0.006128
12.15000 0.20547 8.80570 0.003592 0.005256 0.008954
11.78128 12.89721 7.71559 -0.013478 -0.009718 0.005262
11.45668 0.30850 10.10198 0.000285 -0.002254 -0.011264
0.04740 1.49167 10.24473 -0.001994 0.001439 0.001924
11.92089 1.47147 12.26187 -0.001362 0.010624 0.012837
10.57060 1.48256 12.66007 0.000793 0.002351 -0.004389
10.20311 1.92879 0.39101 -0.000744 0.004749 0.000475
11.17305 2.39477 1.28032 -0.003494 -0.002479 -0.012491
12.51894 2.35819 0.90686 0.013800 0.005103 0.010825
12.89462 1.89016 13.18832 -0.016601 -0.003883 -0.005171
9.78033 3.38764 3.05118 -0.010954 0.004741 0.007195
8.82407 4.03704 2.26204 -0.001750 0.000087 -0.004366
7.76355 4.71948 2.86684 0.004373 -0.005831 0.012739
7.64478 4.75611 4.25535 0.011425 -0.010356 -0.020811
8.59718 4.09053 5.04131 -0.001252 0.001200 0.002533
9.65273 3.40687 4.44919 -0.015195 0.009960 -0.015078
5.41104 5.37421 5.43372 -0.010368 -0.006733 -0.000247
5.13383 6.51417 6.38410 0.006501 0.004614 -0.005358
6.24266 7.36934 6.37462 -0.014657 -0.008291 0.000378
7.18568 6.88319 5.34447 0.021615 -0.003474 -0.014527
6.38755 8.45004 7.24155 0.002262 0.010142 0.003649
5.31828 8.65757 8.10146 -0.009146 -0.005037 -0.000125
4.16449 7.87151 8.06245 0.008328 -0.003380 -0.006405
4.04044 6.76791 7.21439 -0.005305 -0.009648 -0.006061
3.16400 8.49302 8.97795 -0.004524 -0.003214 0.000712
5.11987 9.75726 9.07686 0.010034 0.003839 -0.006757
3.05765 10.78252 10.05415 -0.002070 -0.001593 -0.002733
1.69345 10.93758 9.78431 0.001735 -0.004152 0.000141
1.02571 12.10782 10.13622 -0.003491 0.000404 0.001165
1.73050 13.18698 10.67716 -0.007823 -0.001702 0.002343
3.05987 12.98808 11.06505 -0.000316 -0.002036 0.000907
3.71644 11.79067 10.77985 -0.002401 -0.009324 -0.004561
1.50150 3.63872 10.08802 0.025348 0.001505 0.014690
0.09883 3.06642 10.24692 -0.005954 0.018765 0.014026
12.57180 3.59654 9.26167 -0.001488 -0.002518 0.002489
12.96855 4.30975 8.18193 -0.009041 -0.010066 0.002036
0.90608 4.52949 7.89934 0.024541 0.000278 -0.009413
1.86469 4.18314 8.78832 -0.018247 -0.016353 0.009824
11.08560 5.88199 7.97428 -0.000838 -0.008001 -0.007747
10.87333 7.00201 7.05246 -0.009706 0.016654 0.023606
11.51533 6.71150 5.84020 -0.004405 0.001653 -0.008517
12.30091 5.46665 6.03021 0.015243 -0.018465 -0.022504
11.38774 7.53191 4.72180 0.001519 0.000360 -0.000152
10.63077 8.68009 4.93291 0.007532 -0.005539 -0.006732
10.10927 9.01628 6.18379 -0.011299 0.006238 0.011215
10.18791 8.18479 7.28861 0.006855 -0.008911 -0.004384
9.33145 10.26318 6.05612 0.003360 0.000309 -0.014949
10.09864 9.66198 3.95156 -0.012936 0.012579 -0.002428
8.61376 11.69219 4.17043 -0.007475 0.003066 -0.005998
7.82388 11.57911 3.02171 0.003652 0.010632 0.014461
7.03459 12.65167 2.60472 0.004753 0.002222 0.012634
7.03637 0.36945 3.34984 0.002523 0.003097 0.010092
7.86928 0.49497 4.46736 0.004044 -0.021315 -0.003731
8.65805 12.90398 4.87315 0.006958 -0.005517 0.006318
5.58884 1.72820 1.95196 0.001838 0.004795 -0.011753
4.40274 2.45986 2.06062 -0.016816 0.011813 0.001187
3.75502 2.87057 0.89790 0.034145 -0.020389 0.010937
4.27424 2.54635 13.17869 -0.005840 -0.004840 0.003776
5.45754 1.81232 13.09395 0.004468 -0.003984 0.022308
6.13516 1.40926 0.70650 -0.017169 0.010121 0.000306
12.07575 6.87712 11.01574 -0.003325 -0.002781 0.001680
3.38601 8.50039 1.85559 -0.000526 0.009763 0.015416
6.18666 2.14730 8.88839 -0.004953 0.002430 0.004602
8.41003 7.44440 12.41002 0.006109 0.006727 -0.004020
13.38012 13.01883 4.43334 0.002831 0.007000 -0.009534
12.28027 1.05439 10.94512 0.007797 0.002029 -0.001024
6.72249 5.62905 4.92479 -0.003431 0.011658 0.009244
3.76373 9.66140 9.51466 -0.002233 -0.000235 -0.004678
12.04922 5.04191 7.37942 -0.000690 -0.001501 0.001352
9.30636 10.57399 4.69277 0.006254 -0.016270 0.004837
3.79250 11.10286 6.74043 0.004530 -0.000167 -0.012605
12.18696 4.86295 12.17737 0.012509 0.009866 0.004086
12.54365 8.97918 10.13838 0.012066 -0.008827 0.015425
3.08118 6.25436 2.46997 -0.000781 -0.007246 0.004246
3.31832 10.49581 0.61603 0.006475 0.006197 0.002809
12.26033 11.48135 12.74000 -0.000879 -0.003057 -0.005764
7.75080 1.04295 10.25141 -0.003769 -0.004559 0.007247
4.80999 3.82638 8.01678 0.004335 0.005083 -0.003237
9.75596 5.74395 13.34067 0.007751 -0.005997 -0.001056
6.50260 8.42756 11.43687 0.004075 0.004854 -0.013197
10.92444 2.77152 2.59322 -0.007023 0.007475 0.000880
11.93064 11.29547 5.08718 0.002641 -0.002385 0.001724
1.50607 1.26589 4.61705 0.000772 -0.002310 0.001013
10.34902 13.31162 10.35305 -0.002190 0.002168 -0.002150
2.27217 3.70373 11.05285 -0.013802 -0.010993 -0.022193
1.23215 1.00658 10.88183 -0.005934 -0.005133 0.001366
4.71167 4.42653 5.14198 0.000036 0.002256 0.003747
8.17775 7.44609 4.90177 -0.010053 -0.002087 0.009174
2.02774 8.08933 9.19747 0.003166 -0.005730 -0.005599
5.93097 10.59969 9.41471 -0.011637 -0.010661 -0.007413
6.21217 1.44356 3.15383 0.005523 -0.006550 -0.009965
10.53940 5.68254 9.05793 -0.006176 -0.003222 0.003965
13.04612 4.89801 5.25125 -0.013568 0.005661 0.018975
8.77526 10.88243 6.95957 -0.007435 0.006649 0.016406
10.24296 9.67939 2.74403 -0.000474 -0.005212 0.004472
1.35933 9.90965 11.98462 0.002691 0.000295 0.002515
1.04126 5.27023 0.48389 -0.003258 -0.002486 0.005227
5.21941 10.36820 2.42570 0.005503 0.001061 0.003408
5.39258 11.62719 4.56241 -0.008525 -0.010170 -0.006972
2.22052 9.22339 6.21562 -0.000803 0.003931 -0.004727
2.06089 7.95190 4.08297 0.009349 0.014564 0.003439
6.50456 11.57722 6.73144 0.007605 -0.005744 0.000145
7.52370 0.08917 7.76172 -0.006145 0.001559 -0.005206
3.61020 1.72019 8.54943 0.001440 -0.001174 -0.003557
2.58555 13.15134 7.52761 -0.006283 0.001342 0.002110
5.38605 6.20065 9.72607 0.005466 -0.000378 -0.005759
8.92646 3.29616 11.92403 -0.005507 0.004461 0.003357
10.27771 7.69373 0.77841 -0.003190 0.012127 -0.001691
12.01756 9.43263 0.87353 -0.000803 0.003495 0.001271
10.17180 11.48560 11.10841 0.010628 -0.003584 0.003563
8.43812 9.73718 10.97867 0.014851 0.000584 0.005163
1.24748 11.84543 0.14549 0.006328 -0.000155 -0.000640
1.80576 12.53760 2.46901 -0.006103 -0.005886 -0.014381
11.07034 13.06937 3.28298 0.000498 0.000273 -0.009444
10.51460 12.28014 1.00784 0.000876 0.005017 -0.000464
1.47851 1.83054 7.64817 0.001344 -0.001828 0.001192
10.91764 12.23047 7.74844 -0.002433 0.001919 -0.006414
9.80543 1.10796 11.98233 -0.003463 0.004176 0.006664
9.15467 1.88910 0.68603 0.002813 0.003223 -0.008499
13.27730 2.67259 1.62596 -0.002601 0.004679 -0.003948
0.48242 1.85275 12.93319 -0.010665 -0.000916 0.015294
8.94269 4.07761 1.18261 0.002163 -0.003098 -0.004996
7.04254 5.25924 2.25047 0.005158 -0.012034 0.002039
8.51864 4.13257 6.13027 -0.004802 0.001683 -0.004715
10.40742 2.90080 5.05342 -0.003456 0.003673 -0.003071
7.26081 9.10225 7.25018 -0.005430 -0.002221 -0.002561
3.14465 6.15072 7.19697 0.006015 -0.001341 -0.003289
1.11755 10.13635 9.32855 -0.002904 0.000663 -0.004054
13.42720 12.13298 9.97481 -0.004070 -0.001535 -0.001500
3.58964 0.31802 11.58168 0.001867 0.005528 0.001619
4.75614 11.66984 11.07206 -0.004188 0.002341 -0.002069
13.24143 3.36816 11.25771 0.008719 -0.002673 -0.009204
11.51459 3.43227 9.46750 0.011807 0.000811 0.005840
1.17795 5.00452 6.95635 -0.007223 0.003628 -0.002650
2.91722 4.39512 8.60595 0.006907 -0.002834 -0.008198
11.81885 7.27631 3.75345 -0.000526 0.002332 -0.006309
9.73532 8.43338 8.24868 0.003186 -0.001194 0.009637
7.80077 10.63854 2.47142 0.001707 0.011056 0.001531
6.38354 12.53532 1.74030 -0.011647 0.003944 -0.015318
7.85341 1.43193 5.02000 0.000173 0.005343 0.003239
9.28237 12.99813 5.75972 -0.002727 -0.003106 -0.009772
4.02044 2.71087 3.05125 0.005052 0.001367 -0.000323
2.83754 3.45571 0.97831 0.002170 0.001300 0.005798
5.87213 1.53490 12.12492 -0.000927 -0.005133 -0.013109
7.07202 0.85863 0.62705 -0.016468 0.004787 -0.006317
11.29711 6.62266 10.39842 0.012117 0.000084 0.013844
3.75149 2.86888 12.28032 -0.005304 0.001451 -0.005225
-----------------------------------------------------------------------------------
total drift: -0.009609 -0.046668 0.040259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6231432551 eV
energy without entropy= -1428.6725043941 energy(sigma->0) = -1428.63959697
d Force = 0.4810408E-04[ 0.218E-04, 0.745E-04] d Energy = 0.5257002E-04-0.447E-05
d Force =-0.2846579E+00[-0.285E+00,-0.285E+00] d Ewald =-0.2846584E+00 0.454E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2106483E-03 (-0.1639681E-01)
number of electron 692.0000070 magnetization
augmentation part 29.5071163 magnetization
free energy = -0.142862335662E+04 energy without entropy= -0.142867272515E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2744344E-03 (-0.3461563E-03)
number of electron 692.0000070 magnetization
augmentation part 29.5070918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
0.9855
free energy = -0.142862363106E+04 energy without entropy= -0.142867295421E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1762023E-04 (-0.9522989E-05)
number of electron 692.0000070 magnetization
augmentation part 29.5069438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
1.0098 1.9469
free energy = -0.142862361344E+04 energy without entropy= -0.142867293077E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1157605E-06 (-0.4078280E-05)
number of electron 692.0000070 magnetization
augmentation part 29.5069438 magnetization
free energy = -0.142862361332E+04 energy without entropy= -0.142867290300E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1520 2 -55.2432 3 -55.2604 4 -57.1705 5 -55.1062
6 -55.3102 7 -55.3259 8 -55.2104 9 -57.2483 10 -57.2698
11 -55.3597 12 -54.4424 13 -54.3258 14 -55.8736 15 -54.3765
16 -54.4946 17 -55.6874 18 -54.2646 19 -54.3674 20 -55.4107
21 -54.4215 22 -54.2589 23 -57.4311 24 -55.5412 25 -55.5391
26 -57.4754 27 -55.4416 28 -55.5476 29 -55.5126 30 -55.3597
31 -57.4075 32 -57.4567 33 -55.3301 34 -54.1330 35 -54.0840
36 -55.4479 37 -53.8953 38 -54.1577 39 -55.5869 40 -54.1533
41 -54.3220 42 -55.2695 43 -54.2809 44 -54.1416 45 -57.3194
46 -55.3451 47 -55.4274 48 -57.3140 49 -55.2953 50 -55.4980
51 -55.2663 52 -55.2120 53 -56.9540 54 -57.5107 55 -55.3833
56 -54.2150 57 -54.3059 58 -55.7136 59 -54.1885 60 -54.2864
61 -55.9962 62 -54.4001 63 -54.5749 64 -55.4209 65 -54.6797
66 -54.5211 67 -57.2353 68 -55.4068 69 -55.4048 70 -57.2941
71 -55.2439 72 -55.3481 73 -55.3956 74 -55.3269 75 -57.3341
76 -57.1828 77 -55.3200 78 -54.1822 79 -54.2370 80 -55.7627
81 -54.1507 82 -54.2006 83 -56.4635 84 -55.0490 85 -55.0441
86 -56.0555 87 -55.1940 88 -54.6334 89 -57.8837 90 -55.6131
91 -55.6177 92 -57.7300 93 -55.4258 94 -55.4549 95 -55.4338
96 -55.4131 97 -57.3586 98 -57.3074 99 -55.4634 100 -54.5590
101 -54.4478 102 -55.8807 103 -54.3294 104 -54.5350 105 -55.4812
106 -53.8090 107 -53.8721 108 -53.6734 109 -53.9979 110 -54.0676
111 -70.2698 112 -70.6275 113 -70.9139 114 -70.8772 115 -70.7028
116 -70.5749 117 -70.6080 118 -70.7031 119 -71.2007 120 -70.8085
121 -77.2627 122 -75.8441 123 -75.8161 124 -75.9492 125 -76.0059
126 -76.8741 127 -76.1027 128 -76.1954 129 -76.1474 130 -76.1588
131 -77.3085 132 -76.0994 133 -75.9491 134 -75.5363 135 -75.7639
136 -77.2009 137 -75.8640 138 -76.0280 139 -76.0174 140 -75.8904
141 -77.1519 142 -76.7062 143 -76.4540 144 -76.0729 145 -75.9982
146 -37.9621 147 -38.1196 148 -37.6282 149 -37.6365 150 -37.7564
151 -37.7689 152 -37.4832 153 -37.5165 154 -37.7572 155 -37.6579
156 -38.4153 157 -38.2211 158 -37.2888 159 -37.4166 160 -36.9675
161 -37.2922 162 -37.3368 163 -37.4302 164 -37.5872 165 -37.4517
166 -38.2953 167 -38.1246 168 -37.2495 169 -37.7268 170 -37.4154
171 -37.4439 172 -37.6313 173 -37.7297 174 -38.0356 175 -37.8668
176 -38.1814 177 -38.2733 178 -37.2772 179 -37.6904 180 -37.3844
181 -37.2103 182 -37.8797 183 -38.1221 184 -38.1971 185 -37.7528
186 -38.3379 187 -38.3752 188 -37.7137 189 -37.7635 190 -37.6092
191 -37.8197 192 -36.9008 193 -37.0633 194 -37.3496 195 -37.5941
196 -39.8393 197 -36.8298
E-fermi : -0.4070 XC(G=0): -7.3473 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9990 2.00000
2 -22.6755 2.00000
3 -22.6546 2.00000
4 -22.6268 2.00000
5 -22.6114 2.00000
6 -22.5764 2.00000
7 -22.5736 2.00000
8 -22.5421 2.00000
9 -22.4733 2.00000
10 -22.4493 2.00000
11 -22.4046 2.00000
12 -22.4014 2.00000
13 -22.3539 2.00000
14 -22.2893 2.00000
15 -22.2253 2.00000
16 -22.1038 2.00000
17 -22.0877 2.00000
18 -21.9848 2.00000
19 -21.9366 2.00000
20 -21.8982 2.00000
21 -21.8846 2.00000
22 -21.8701 2.00000
23 -21.7991 2.00000
24 -21.7405 2.00000
25 -21.4949 2.00000
26 -20.2854 2.00000
27 -19.9518 2.00000
28 -19.8869 2.00000
29 -19.8813 2.00000
30 -19.7765 2.00000
31 -19.7349 2.00000
32 -19.7347 2.00000
33 -19.6949 2.00000
34 -19.6522 2.00000
35 -19.3810 2.00000
36 -18.1735 2.00000
37 -18.1032 2.00000
38 -17.9767 2.00000
39 -17.9319 2.00000
40 -17.7539 2.00000
41 -17.2891 2.00000
42 -17.1313 2.00000
43 -17.1158 2.00000
44 -16.9807 2.00000
45 -16.9054 2.00000
46 -16.8464 2.00000
47 -16.7669 2.00000
48 -16.6883 2.00000
49 -16.5911 2.00000
50 -16.4143 2.00000
51 -16.0277 2.00000
52 -15.9561 2.00000
53 -15.8616 2.00000
54 -15.7555 2.00000
55 -15.6234 2.00000
56 -15.3671 2.00000
57 -15.2824 2.00000
58 -15.2530 2.00000
59 -15.0689 2.00000
60 -15.0104 2.00000
61 -14.9930 2.00000
62 -14.7865 2.00000
63 -14.7571 2.00000
64 -14.7243 2.00000
65 -14.4245 2.00000
66 -14.3427 2.00000
67 -14.2868 2.00000
68 -14.2205 2.00000
69 -14.1978 2.00000
70 -14.1781 2.00000
71 -14.0878 2.00000
72 -14.0271 2.00000
73 -13.9885 2.00000
74 -13.9733 2.00000
75 -13.9283 2.00000
76 -13.8690 2.00000
77 -13.7157 2.00000
78 -13.6568 2.00000
79 -13.4943 2.00000
80 -13.3903 2.00000
81 -13.0467 2.00000
82 -12.9225 2.00000
83 -12.8911 2.00000
84 -12.7855 2.00000
85 -12.6639 2.00000
86 -12.5667 2.00000
87 -12.5491 2.00000
88 -12.5100 2.00000
89 -12.4499 2.00000
90 -12.2900 2.00000
91 -12.1762 2.00000
92 -12.0069 2.00000
93 -11.9671 2.00000
94 -11.7445 2.00000
95 -11.7023 2.00000
96 -11.6236 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.67521 113.27560 -2890.74671 -171.63387 2273.90693 1137.02412
Hartree 6019.27854 9684.38156 6567.38044 -303.18145 1164.35459 217.11376
E(xc) -2772.56451 -2774.33454 -2771.87246 1.03196 5.80475 4.92517
Local -10842.19336-18520.20072-12361.56486 502.32779 -3366.81031 -1274.06587
n-local -1259.68130 -1258.63695 -1257.97999 -8.23228 0.11930 -5.24193
augment 137.10771 139.34881 140.84301 -0.37225 2.27721 0.25305
Kinetic 11612.27055 11703.59074 11658.87352 -17.82973 -81.51393 -75.59755
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6431933 -16.7611044 -19.2526683 2.1101702 -1.8614648 4.4107510
in kB -13.4631633 -10.9313265 -12.5562850 1.3762196 -1.2140179 2.8766218
external PRESSURE = -12.3169250 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.451E+02 -.288E+02 -.229E+02 -.495E+02 0.304E+02 0.265E+02 0.433E+01 -.155E+01 -.357E+01 -.100E-03 -.167E-03 0.110E-03
0.748E+02 -.201E+01 0.101E+02 -.804E+02 0.163E+01 -.118E+02 0.559E+01 0.388E+00 0.168E+01 -.179E-03 0.285E-04 0.202E-03
-.520E+02 -.364E+02 0.301E+02 0.567E+02 0.400E+02 -.304E+02 -.470E+01 -.360E+01 0.261E+00 0.338E-03 0.119E-03 0.597E-05
0.484E+02 0.327E+02 -.639E+01 -.531E+02 -.363E+02 0.662E+01 0.469E+01 0.361E+01 -.234E+00 -.260E-03 -.129E-03 0.815E-04
0.653E+02 0.180E+02 0.125E+02 -.694E+02 -.202E+02 -.163E+02 0.416E+01 0.218E+01 0.376E+01 -.324E-03 0.195E-03 -.137E-03
0.653E+02 0.123E+02 -.882E+01 -.708E+02 -.125E+02 0.104E+02 0.556E+01 0.236E+00 -.155E+01 -.131E-03 0.272E-03 -.833E-04
-.623E+02 -.318E+02 -.498E+02 0.663E+02 0.335E+02 0.537E+02 -.402E+01 -.165E+01 -.385E+01 0.463E-03 0.317E-03 0.455E-04
-.711E+02 -.814E+01 -.316E+02 0.768E+02 0.790E+01 0.303E+02 -.575E+01 0.233E+00 0.134E+01 0.423E-03 0.302E-03 -.134E-03
0.121E+02 -.733E+01 0.423E+02 -.114E+02 0.764E+01 -.482E+02 -.693E+00 -.318E+00 0.589E+01 -.146E-03 -.182E-03 0.487E-03
0.485E+02 -.343E+02 0.471E+02 -.523E+02 0.372E+02 -.504E+02 0.386E+01 -.285E+01 0.327E+01 0.201E-03 -.455E-03 0.268E-03
-.223E+01 0.149E+02 -.596E+02 0.182E+01 -.147E+02 0.652E+02 0.408E+00 -.201E+00 -.569E+01 -.232E-03 0.460E-04 0.332E-03
-.380E+02 0.284E+02 -.379E+02 0.420E+02 -.311E+02 0.411E+02 -.401E+01 0.267E+01 -.315E+01 -.117E-04 -.466E-04 0.610E-03
-.403E+02 -.251E+02 -.981E+01 0.450E+02 0.287E+02 0.990E+01 -.472E+01 -.361E+01 -.943E-01 0.154E-03 0.435E-03 -.199E-04
0.555E+02 0.319E+02 0.184E+02 -.603E+02 -.353E+02 -.185E+02 0.486E+01 0.338E+01 0.999E-01 0.794E-04 0.278E-03 0.364E-05
0.415E+02 0.311E+02 0.384E+02 -.447E+02 -.355E+02 -.408E+02 0.323E+01 0.445E+01 0.242E+01 0.468E-03 0.203E-03 -.356E-04
0.480E+02 0.298E+02 0.108E+02 -.539E+02 -.298E+02 -.117E+02 0.588E+01 0.216E-01 0.841E+00 0.598E-03 -.150E-03 -.298E-03
-.456E+02 -.330E+02 -.480E+02 0.484E+02 0.373E+02 0.508E+02 -.282E+01 -.426E+01 -.279E+01 0.373E-03 0.134E-03 0.392E-04
-.678E+02 -.655E+01 -.527E+02 0.735E+02 0.588E+01 0.542E+02 -.575E+01 0.675E+00 -.155E+01 0.130E-03 0.171E-03 0.183E-04
0.599E+01 -.261E+02 -.577E+02 -.766E+01 0.277E+02 0.628E+02 0.168E+01 -.166E+01 -.517E+01 -.280E-03 0.460E-03 0.107E-03
0.734E+02 0.114E+02 -.227E+00 -.791E+02 -.121E+02 0.137E+01 0.572E+01 0.791E+00 -.114E+01 -.250E-03 0.140E-03 -.103E-03
-.337E+02 -.269E+02 0.656E+02 0.352E+02 0.294E+02 -.707E+02 -.152E+01 -.247E+01 0.516E+01 0.519E-04 -.121E-03 0.944E-05
-.412E+02 -.185E+02 0.142E+02 0.470E+02 0.195E+02 -.153E+02 -.576E+01 -.109E+01 0.100E+01 -.446E-03 -.133E-03 0.816E-04
-.406E+02 0.220E+02 0.638E+02 0.429E+02 -.234E+02 -.691E+02 -.231E+01 0.139E+01 0.524E+01 0.113E-03 -.990E-04 0.437E-04
0.241E+02 -.181E+02 -.573E+02 -.265E+02 0.195E+02 0.625E+02 0.242E+01 -.140E+01 -.521E+01 0.999E-04 -.102E-04 -.232E-03
0.229E+02 0.501E+02 0.551E+02 -.230E+02 -.551E+02 -.581E+02 0.624E-01 0.504E+01 0.298E+01 -.249E-03 0.141E-04 0.162E-03
0.380E+02 0.216E+02 0.618E+02 -.415E+02 -.223E+02 -.664E+02 0.351E+01 0.637E+00 0.465E+01 -.133E-03 0.256E-03 0.165E-03
0.105E-01 -.465E+02 -.373E+02 -.127E+00 0.515E+02 0.403E+02 0.116E+00 -.507E+01 -.294E+01 -.331E-03 -.156E-03 -.130E-03
-.273E+02 -.342E+02 -.470E+02 0.306E+02 0.347E+02 0.518E+02 -.330E+01 -.489E+00 -.479E+01 -.252E-03 -.868E-04 0.308E-03
0.380E+02 -.162E+02 -.446E+02 -.401E+02 0.176E+02 0.499E+02 0.206E+01 -.138E+01 -.535E+01 0.354E-03 -.105E-03 -.416E-03
0.442E+02 -.295E+02 -.177E+02 -.490E+02 0.326E+02 0.182E+02 0.482E+01 -.310E+01 -.448E+00 0.454E-03 -.116E-03 -.713E-04
-.141E+02 0.259E+02 0.251E+02 0.163E+02 -.274E+02 -.302E+02 -.220E+01 0.151E+01 0.509E+01 -.199E-04 0.361E-04 0.286E-03
-.396E+02 0.360E+02 0.210E+02 0.446E+02 -.389E+02 -.215E+02 -.494E+01 0.292E+01 0.481E+00 -.483E-03 0.276E-03 0.221E-03
0.555E+02 0.265E+01 0.317E+02 -.611E+02 -.450E+01 -.361E+02 0.553E+01 0.185E+01 0.435E+01 0.290E-03 0.672E-04 0.286E-03
0.101E+02 -.182E+02 0.173E+02 -.130E+02 0.200E+02 -.222E+02 0.292E+01 -.181E+01 0.485E+01 0.434E-03 -.328E-03 0.264E-03
-----------------------------------------------------------------------------------------------
0.921E+01 0.433E+01 0.601E+02 0.156E-12 0.558E-12 0.124E-12 -.918E+01 -.435E+01 -.601E+02 -.321E-01 -.225E-01 -.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61157 5.98563 11.93586 -0.004781 0.005098 -0.006376
0.30232 6.68641 12.54102 -0.000676 -0.003040 -0.003103
0.39253 7.95972 11.95996 -0.003224 0.000630 -0.003203
12.78710 8.07346 10.92418 -0.000283 -0.011342 0.005649
1.31479 8.90371 12.39684 0.000522 0.000923 -0.001194
2.12158 8.49081 13.45085 0.001131 -0.002484 0.005387
2.04340 7.20936 0.47708 0.001447 0.003188 0.004365
1.13814 6.25551 0.02797 -0.003684 -0.001967 -0.001833
2.88628 7.18218 1.69994 0.001681 0.000397 0.004080
3.01097 9.32308 0.75791 -0.000605 -0.001672 0.000142
3.64896 9.07833 3.12928 0.001161 0.002134 -0.003122
4.58666 10.09964 3.26886 0.002352 0.003754 0.005351
4.67951 10.81031 4.46715 -0.003083 0.006047 0.007424
3.82712 10.47830 5.51831 -0.005779 -0.003971 0.005836
2.89468 9.44094 5.38673 -0.005950 0.002652 0.002277
2.80461 8.74151 4.19677 0.007107 0.014603 0.012897
4.47233 12.27731 7.04483 -0.001076 -0.000003 0.009525
5.86039 12.38030 7.08169 0.001532 -0.000548 0.002617
6.44025 0.03441 7.66688 -0.001703 -0.001671 -0.000178
5.62815 1.03838 8.19685 -0.002465 -0.002386 0.000100
4.23556 0.94241 8.11701 0.004869 0.002713 0.000772
3.66299 13.29513 7.53739 0.002758 0.006969 0.004363
7.17452 2.05910 9.90437 0.000661 0.004478 0.009963
7.29577 3.43049 10.47230 -0.002263 -0.002520 -0.001445
6.34305 4.24680 9.85453 -0.001351 -0.002798 -0.004041
5.65980 3.44940 8.81288 -0.001523 0.006199 0.001717
6.14327 5.57974 10.20195 0.000315 -0.007655 -0.003715
7.01486 6.06185 11.17031 0.004762 0.009224 0.003250
7.98799 5.25327 11.76304 0.004702 0.002539 0.003778
8.15279 3.90678 11.45848 -0.003588 0.001880 0.001698
8.84179 6.10636 12.61755 0.002579 0.001487 -0.000228
7.21143 7.45588 11.65163 0.007552 0.007116 -0.003697
9.27046 8.56384 12.61097 0.008944 0.006894 -0.000707
10.26230 8.50532 0.05877 -0.004560 -0.001454 0.000103
11.25132 9.47893 0.10213 0.003189 0.005530 -0.001586
11.23225 10.53548 12.73291 -0.005235 -0.010089 -0.003030
10.20952 10.63731 11.78945 0.005073 -0.003688 0.001672
9.23117 9.65024 11.72185 0.001075 -0.000871 -0.001406
12.58089 11.97458 0.46081 0.004793 0.001036 0.004051
0.44891 12.10532 0.84073 0.007341 -0.006705 -0.012803
0.76447 12.50314 2.14587 0.005346 -0.000365 0.001281
13.20209 12.80301 3.03504 -0.004911 0.000962 -0.005739
11.86910 12.77809 2.60178 0.009273 -0.003532 -0.013873
11.55308 12.35056 1.32797 0.011533 -0.002630 0.005339
12.54519 12.32588 5.32855 -0.001006 -0.002553 0.004972
12.60292 13.03881 6.60941 0.001182 0.003460 0.007126
0.18930 0.48464 6.54436 -0.002679 -0.002595 0.005644
0.67205 0.53496 5.11951 0.003847 -0.000173 0.005377
0.61218 1.17146 7.67974 0.009395 0.001390 -0.006730
13.31522 0.96678 8.83004 -0.004390 -0.002671 -0.003592
12.14976 0.20566 8.80590 -0.000431 -0.005530 -0.009926
11.78091 12.89723 7.71572 -0.001053 -0.003588 -0.001032
11.45643 0.30848 10.10159 0.002035 0.005240 0.008403
0.04740 1.49173 10.24469 -0.008489 -0.002124 0.005651
11.92065 1.47164 12.26175 0.000332 0.004554 0.002368
10.57037 1.48257 12.65966 -0.000835 0.003538 -0.002746
10.20263 1.92890 0.39039 0.002772 0.005780 0.004032
11.17245 2.39496 1.27974 0.004159 -0.003336 -0.014615
12.51855 2.35829 0.90680 0.008421 0.002575 0.002685
12.89424 1.89002 13.18821 -0.011295 0.001664 0.006519
9.77981 3.38782 3.05021 -0.011467 0.006500 0.008867
8.82353 4.03710 2.26112 -0.004084 0.001520 -0.000135
7.76329 4.71940 2.86652 0.003412 -0.004963 0.004976
7.64476 4.75592 4.25487 0.010901 -0.007434 -0.010589
8.59733 4.09046 5.04070 -0.001677 0.000416 0.010509
9.65267 3.40686 4.44818 -0.012969 0.008924 -0.004440
5.41101 5.37392 5.43341 0.002060 0.005642 0.003248
5.13387 6.51406 6.38368 0.000172 -0.001759 -0.005440
6.24254 7.36917 6.37431 -0.005138 -0.002412 -0.001776
7.18593 6.88299 5.34411 0.004598 -0.006237 -0.002182
6.38735 8.45004 7.24120 -0.004148 0.002631 0.003308
5.31796 8.65721 8.10116 -0.002796 0.001018 -0.000148
4.16441 7.87098 8.06209 0.002251 0.000601 -0.000826
4.04034 6.76747 7.21388 0.003385 -0.001618 -0.005065
3.16380 8.49269 8.97785 -0.001787 -0.009283 -0.006794
5.11959 9.75724 9.07645 -0.002464 -0.011360 -0.011663
3.05731 10.78220 10.05382 -0.005516 -0.001476 -0.001877
1.69309 10.93734 9.78401 0.001608 -0.002638 -0.000613
1.02531 12.10757 10.13597 0.000193 0.001338 0.002220
1.73003 13.18672 10.67707 -0.001104 -0.003711 0.003095
3.05962 12.98789 11.06476 -0.000535 -0.002069 0.001501
3.71612 11.79030 10.77945 -0.001177 0.000080 -0.000413
1.50218 3.63828 10.08749 0.010288 -0.001883 0.016321
0.09916 3.06632 10.24698 -0.005324 0.026463 0.021715
12.57200 3.59671 9.26190 0.000750 -0.005578 0.003444
12.96860 4.30961 8.18188 -0.013586 -0.008773 0.004461
0.90594 4.52923 7.89913 0.028001 0.001871 -0.009793
1.86472 4.18267 8.78776 -0.000374 -0.012762 0.007743
11.08565 5.88198 7.97424 0.003891 -0.006512 -0.012234
10.87326 7.00240 7.05275 0.000010 -0.004879 0.017380
11.51492 6.71174 5.84026 0.004768 -0.010630 -0.003012
12.30079 5.46645 6.02993 -0.006718 0.002225 -0.000297
11.38756 7.53200 4.72193 0.005423 -0.002221 -0.010602
10.63075 8.68011 4.93308 0.000880 0.000571 -0.001633
10.10926 9.01630 6.18415 -0.011298 0.008244 0.004237
10.18787 8.18483 7.28884 -0.000123 0.002191 0.008598
9.33123 10.26311 6.05650 -0.001836 0.006179 -0.000532
10.09822 9.66193 3.95183 -0.002201 0.003505 -0.001875
8.61382 11.69187 4.17054 -0.008875 0.004155 -0.004433
7.82390 11.57910 3.02190 0.001627 0.007834 0.008556
7.03460 12.65162 2.60470 0.006879 0.001216 0.013482
7.03663 0.36932 3.34990 -0.001600 0.005886 0.008115
7.86942 0.49482 4.46748 0.007497 -0.013266 0.004851
8.65807 12.90369 4.87315 0.010533 -0.005793 0.010360
5.58910 1.72826 1.95182 -0.003432 0.007756 -0.001630
4.40304 2.46022 2.06069 -0.003001 0.001387 0.017616
3.75562 2.87047 0.89824 0.000787 -0.001591 0.013191
4.27398 2.54606 13.17915 -0.007931 0.000843 -0.015617
5.45709 1.81228 13.09409 0.007755 -0.007284 0.006160
6.13482 1.40949 0.70624 -0.009197 0.004098 0.009347
12.07587 6.87685 11.01591 -0.006177 -0.008592 0.003096
3.38603 8.50067 1.85611 -0.006149 0.003998 0.001502
6.18653 2.14722 8.88887 0.002141 0.003531 0.006289
8.41056 7.44480 12.40952 0.003381 -0.000691 -0.004043
13.38005 13.01891 4.43351 0.000410 0.002855 -0.007789
12.28035 1.05449 10.94494 -0.007261 -0.001885 0.000833
6.72273 5.62894 4.92474 -0.006890 0.003349 0.002982
3.76332 9.66111 9.51441 0.003300 -0.000492 -0.005842
12.04931 5.04182 7.37941 -0.004633 0.002770 -0.002715
9.30630 10.57348 4.69312 -0.006964 0.003659 0.001822
3.79291 11.10305 6.74058 0.004190 0.004843 -0.005520
12.18721 4.86271 12.17751 0.005256 -0.004141 0.006825
12.54375 8.97866 10.13872 0.005913 0.007542 -0.000925
3.08090 6.25472 2.47077 -0.002188 -0.004565 -0.004710
3.31850 10.49604 0.61640 0.004613 0.003258 -0.001550
12.26053 11.48116 12.74061 0.001660 -0.001459 -0.007591
7.75029 1.04268 10.25240 -0.005775 0.003055 0.000728
4.81058 3.82636 8.01653 0.007741 0.001778 0.002627
9.75632 5.74397 13.34018 0.002585 -0.002898 -0.002343
6.50353 8.42816 11.43564 0.003602 -0.001185 -0.008904
10.92383 2.77219 2.59227 0.000239 0.001726 0.005467
11.93045 11.29548 5.08745 0.003652 -0.001661 -0.001307
1.50619 1.26548 4.61705 -0.000336 -0.000948 0.003831
10.34878 13.31157 10.35285 0.001676 0.003423 -0.003385
2.27296 3.70292 11.05212 -0.009895 -0.007417 -0.017960
1.23160 1.00613 10.88209 0.001436 -0.002121 0.001492
4.71195 4.42618 5.14179 -0.007404 -0.004881 0.000968
8.17792 7.44579 4.90169 0.001802 0.005575 0.003495
2.02761 8.08878 9.19714 -0.000471 -0.004262 -0.002399
5.93035 10.59976 9.41400 -0.001022 -0.002404 -0.001855
6.21245 1.44335 3.15376 0.002943 -0.002219 -0.014108
10.53964 5.68230 9.05781 -0.011617 -0.003304 0.012382
13.04557 4.89795 5.25114 0.004496 -0.006513 0.000001
8.77487 10.88264 6.96010 0.004462 -0.006115 -0.003602
10.24268 9.67935 2.74430 -0.001518 -0.004053 0.003616
1.35948 9.90960 11.98486 0.002423 0.002331 0.000878
1.04093 5.27027 0.48464 -0.001750 -0.001023 0.004699
5.21962 10.36845 2.42601 0.006623 0.001648 0.001303
5.39236 11.62771 4.56235 -0.003736 -0.006410 -0.006388
2.22016 9.22455 6.21581 -0.000842 0.002791 -0.003501
2.06078 7.95289 4.08347 0.004560 0.009376 0.001784
6.50479 11.57722 6.73145 0.005117 -0.001092 0.002171
7.52362 0.08947 7.76175 -0.000919 0.001724 -0.003760
3.61035 1.72024 8.54950 0.000382 -0.000182 -0.002558
2.58549 13.15157 7.52757 0.001969 0.001289 0.002122
5.38675 6.20089 9.72536 0.000160 0.004181 -0.008608
8.92603 3.29629 11.92459 0.001821 -0.001155 0.008040
10.27727 7.69413 0.77873 -0.003140 0.006716 0.001822
12.01730 9.43271 0.87463 0.000702 0.003426 0.002048
10.17296 11.48576 11.10873 0.010887 -0.002023 0.001475
8.43943 9.73723 10.97825 0.010655 0.000610 0.001435
1.24753 11.84482 0.14579 -0.001281 0.004093 0.007761
1.80564 12.53736 2.46935 -0.007086 -0.005100 -0.013150
11.07029 13.06955 3.28290 -0.005119 0.003587 -0.001930
10.51455 12.27997 1.00813 -0.003240 0.005703 -0.001031
1.47870 1.83055 7.64864 -0.002368 -0.004879 0.001341
10.91700 12.23076 7.74822 -0.000823 0.002582 -0.005637
9.80511 1.10814 11.98211 -0.004334 0.002376 0.002742
9.15428 1.88969 0.68542 -0.000997 0.001485 -0.008623
13.27663 2.67315 1.62595 -0.001999 0.003300 -0.004082
0.48213 1.85247 12.93355 -0.010507 -0.001274 0.013203
8.94203 4.07768 1.18175 0.001881 -0.002363 -0.007376
7.04221 5.25913 2.25036 0.002290 -0.009790 0.000701
8.51898 4.13250 6.12991 -0.003979 0.001307 -0.013254
10.40774 2.90083 5.05229 -0.007645 0.006197 -0.007274
7.26046 9.10225 7.24986 -0.002764 -0.000082 -0.002472
3.14479 6.15040 7.19652 -0.001001 -0.006886 -0.004054
1.11714 10.13630 9.32800 -0.002595 -0.000693 -0.003929
13.42686 12.13294 9.97435 -0.005139 -0.002542 -0.001293
3.58960 0.31816 11.58118 -0.002105 -0.001316 -0.001685
4.75596 11.66982 11.07148 -0.005994 0.001111 -0.002539
13.24212 3.36823 11.25829 0.012422 -0.006183 -0.021973
11.51497 3.43225 9.46797 0.008630 0.001298 0.005784
1.17771 5.00457 6.95636 -0.006668 0.004096 -0.005265
2.91767 4.39437 8.60519 -0.005136 -0.003639 -0.007576
11.81863 7.27623 3.75336 -0.003392 0.004060 0.000288
9.73549 8.43371 8.24917 0.005061 -0.003259 0.003832
7.80084 10.63879 2.47130 0.001626 0.008108 0.001333
6.38342 12.53544 1.74017 -0.008237 0.003625 -0.011532
7.85384 1.43197 5.02063 -0.000959 -0.006126 -0.005540
9.28271 12.99752 5.75964 -0.005430 -0.001432 -0.011419
4.02101 2.71130 3.05144 0.004637 0.001427 -0.001661
2.83775 3.45568 0.97877 0.011986 -0.004235 0.004756
5.87126 1.53444 12.12490 -0.001192 -0.003807 -0.010914
7.07132 0.85874 0.62667 -0.008250 0.000264 -0.007444
11.29729 6.62235 10.39874 0.008417 -0.000591 0.010484
3.75116 2.86867 12.28070 -0.005052 0.000161 -0.001127
-----------------------------------------------------------------------------------
total drift: -0.007207 -0.042728 0.041478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6236133198 eV
energy without entropy= -1428.6729029964 energy(sigma->0) = -1428.64004321
d Force = 0.4337009E-03[ 0.234E-03, 0.634E-03] d Energy = 0.4700646E-03-0.364E-04
d Force =-0.1696450E+01[-0.170E+01,-0.170E+01] d Ewald =-0.1696450E+01 0.459E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000470 1 .order -0.000434 -0.000634 -0.000234
(g-gl).g = 0.179E-02 g.g = 0.162E-02 gl.gl = 0.208E-02
g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.178E-03
gamma = 0.86301
trial = 0.35820
opt step = 0.56739 (harmonic = 0.56739) maximal distance =0.00208182
next E = -1428.623645 (d E = -0.00050)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2756843E-04 (-0.5647355E-02)
number of electron 692.0000071 magnetization
augmentation part 29.5075949 magnetization
free energy = -0.142862364100E+04 energy without entropy= -0.142867297148E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.9839349E-04 (-0.1220030E-03)
number of electron 692.0000071 magnetization
augmentation part 29.5074910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
0.9697
free energy = -0.142862373940E+04 energy without entropy= -0.142867303161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6001734E-05 (-0.2971573E-05)
number of electron 692.0000071 magnetization
augmentation part 29.5074910 magnetization
free energy = -0.142862373340E+04 energy without entropy= -0.142867303811E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1529 2 -55.2430 3 -55.2599 4 -57.1705 5 -55.1060
6 -55.3102 7 -55.3258 8 -55.2105 9 -57.2477 10 -57.2695
11 -55.3593 12 -54.4423 13 -54.3259 14 -55.8737 15 -54.3761
16 -54.4939 17 -55.6878 18 -54.2650 19 -54.3676 20 -55.4110
21 -54.4216 22 -54.2592 23 -57.4314 24 -55.5412 25 -55.5391
26 -57.4749 27 -55.4416 28 -55.5475 29 -55.5125 30 -55.3599
31 -57.4070 32 -57.4561 33 -55.3299 34 -54.1335 35 -54.0848
36 -55.4479 37 -53.8953 38 -54.1575 39 -55.5866 40 -54.1532
41 -54.3219 42 -55.2696 43 -54.2812 44 -54.1417 45 -57.3194
46 -55.3450 47 -55.4276 48 -57.3140 49 -55.2954 50 -55.4980
51 -55.2667 52 -55.2125 53 -56.9541 54 -57.5104 55 -55.3833
56 -54.2156 57 -54.3064 58 -55.7137 59 -54.1882 60 -54.2861
61 -55.9964 62 -54.4011 63 -54.5754 64 -55.4210 65 -54.6793
66 -54.5205 67 -57.2357 68 -55.4064 69 -55.4042 70 -57.2942
71 -55.2433 72 -55.3476 73 -55.3954 74 -55.3269 75 -57.3343
76 -57.1826 77 -55.3201 78 -54.1827 79 -54.2373 80 -55.7626
81 -54.1503 82 -54.2001 83 -56.4636 84 -55.0484 85 -55.0439
86 -56.0556 87 -55.1943 88 -54.6339 89 -57.8836 90 -55.6132
91 -55.6176 92 -57.7304 93 -55.4253 94 -55.4546 95 -55.4338
96 -55.4134 97 -57.3589 98 -57.3072 99 -55.4630 100 -54.5585
101 -54.4475 102 -55.8806 103 -54.3295 104 -54.5347 105 -55.4814
106 -53.8092 107 -53.8718 108 -53.6730 109 -53.9978 110 -54.0672
111 -70.2703 112 -70.6256 113 -70.9155 114 -70.8766 115 -70.7033
116 -70.5731 117 -70.6078 118 -70.7028 119 -71.1998 120 -70.8101
121 -77.2634 122 -75.8460 123 -75.8156 124 -75.9487 125 -76.0061
126 -76.8722 127 -76.1036 128 -76.1939 129 -76.1470 130 -76.1583
131 -77.3066 132 -76.0996 133 -75.9487 134 -75.5376 135 -75.7643
136 -77.1995 137 -75.8654 138 -76.0282 139 -76.0176 140 -75.8903
141 -77.1506 142 -76.7057 143 -76.4551 144 -76.0741 145 -75.9974
146 -37.9626 147 -38.1200 148 -37.6285 149 -37.6377 150 -37.7567
151 -37.7691 152 -37.4827 153 -37.5175 154 -37.7576 155 -37.6568
156 -38.4169 157 -38.2232 158 -37.2900 159 -37.4178 160 -36.9680
161 -37.2924 162 -37.3346 163 -37.4298 164 -37.5890 165 -37.4524
166 -38.2951 167 -38.1252 168 -37.2506 169 -37.7278 170 -37.4153
171 -37.4434 172 -37.6332 173 -37.7304 174 -38.0336 175 -37.8650
176 -38.1817 177 -38.2751 178 -37.2782 179 -37.6912 180 -37.3829
181 -37.2097 182 -37.8775 183 -38.1222 184 -38.1977 185 -37.7509
186 -38.3365 187 -38.3743 188 -37.7135 189 -37.7629 190 -37.6072
191 -37.8191 192 -36.9007 193 -37.0600 194 -37.3486 195 -37.5943
196 -39.8402 197 -36.8285
E-fermi : -0.4067 XC(G=0): -7.3473 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6758 2.00000
3 -22.6561 2.00000
4 -22.6265 2.00000
5 -22.6126 2.00000
6 -22.5755 2.00000
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350 0.8447 -0.00000
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360 2.1153 -0.00000
361 2.1763 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.452 -0.033 -0.314 -0.105 -0.004 -0.070
-4.358 2.233 0.286 0.053 0.240 0.067 0.003 0.046
-0.452 0.286 1.886 -0.198 0.248 0.204 -0.039 0.035
-0.033 0.053 -0.198 1.400 0.209 -0.039 0.119 0.027
-0.314 0.240 0.248 0.209 1.524 0.035 0.027 0.130
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-0.070 0.046 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.89519 113.66916 -2889.92970 -171.15815 2273.84334 1136.94673
Hartree 6019.45444 9684.64188 6567.89299 -302.86430 1164.33279 217.00376
E(xc) -2772.57690 -2774.34420 -2771.88129 1.03248 5.80469 4.92557
Local -10842.20454-18520.82011-12362.85203 501.55411 -3366.73648 -1273.87136
n-local -1259.69471 -1258.65236 -1257.98951 -8.23830 0.12122 -5.24167
augment 137.10778 139.34549 140.84044 -0.37227 2.27704 0.25363
Kinetic 11612.40258 11703.61307 11658.88861 -17.85008 -81.51688 -75.60805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5921531 -16.7326840 -19.2161000 2.1034923 -1.8742772 4.4086042
in kB -13.4298757 -10.9127912 -12.5324357 1.3718643 -1.2223739 2.8752218
external PRESSURE = -12.2917009 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.918E+01 0.427E+01 0.601E+02 0.114E-11 -.149E-11 0.231E-12 -.922E+01 -.435E+01 -.601E+02 0.232E-01 0.290E-01 0.275E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61154 5.98540 11.93598 0.002846 0.016927 -0.006767
0.30239 6.68639 12.54115 -0.000664 -0.008105 0.000070
0.39261 7.95961 11.96007 -0.004112 0.001027 -0.004786
12.78706 8.07321 10.92420 0.007522 -0.015247 0.015958
1.31489 8.90370 12.39691 0.000362 -0.002526 -0.000133
2.12175 8.49081 13.45091 -0.000108 -0.000823 0.003235
2.04344 7.20942 0.47724 0.001396 -0.000403 0.005517
1.13820 6.25546 0.02826 -0.006859 0.001035 -0.004728
2.88619 7.18225 1.70011 0.005389 0.002268 0.012081
3.01106 9.32317 0.75791 0.001959 -0.001224 0.007395
3.64904 9.07851 3.12951 0.001919 0.004371 -0.002383
4.58679 10.09987 3.26901 -0.000184 0.000622 0.004741
4.67963 10.81053 4.46720 -0.005818 0.005872 0.011870
3.82730 10.47857 5.51852 -0.007339 -0.007458 -0.000148
2.89466 9.44135 5.38695 -0.004441 0.004044 -0.000385
2.80456 8.74189 4.19699 0.010177 0.018055 0.013714
4.47252 12.27745 7.04496 -0.002556 -0.002441 0.008214
5.86053 12.38040 7.08176 0.003046 -0.000959 0.003344
6.44028 0.03451 7.66710 -0.000920 -0.002975 -0.002331
5.62824 1.03852 8.19694 -0.005804 -0.006512 0.000759
4.23565 0.94243 8.11715 0.004712 0.003422 -0.000152
3.66309 13.29519 7.53744 -0.000451 0.009929 0.005517
7.17439 2.05902 9.90470 0.000925 0.004298 0.015342
7.29575 3.43057 10.47258 -0.003633 -0.006266 -0.002654
6.34320 4.24695 9.85465 -0.003315 -0.008238 -0.008763
5.66000 3.44930 8.81294 -0.004435 0.013996 0.001004
6.14344 5.57995 10.20170 0.005076 -0.011967 -0.002062
7.01507 6.06188 11.17007 0.004134 0.017099 0.003428
7.98802 5.25330 11.76297 0.007460 0.006104 0.006964
8.15273 3.90678 11.45881 -0.008189 0.003711 -0.001939
8.84195 6.10649 12.61732 0.004192 0.001193 0.000847
7.21179 7.45612 11.65119 0.008170 0.007154 -0.004680
9.27080 8.56404 12.61088 0.008670 0.002976 -0.001080
10.26242 8.50538 0.05890 -0.006967 -0.000292 -0.000539
11.25141 9.47887 0.10257 0.003144 0.006875 -0.002107
11.23248 10.53532 12.73321 -0.004242 -0.007278 -0.004148
10.21006 10.63730 11.78945 0.005982 -0.006541 0.003638
9.23176 9.65027 11.72165 0.002873 -0.000384 -0.000807
12.58085 11.97459 0.46111 0.007089 0.001262 0.004630
0.44894 12.10534 0.84108 0.006647 -0.010027 -0.019154
0.76436 12.50320 2.14612 0.011540 -0.001835 0.000406
13.20205 12.80303 3.03521 -0.007696 0.004040 -0.004114
11.86908 12.77833 2.60194 0.009747 -0.006688 -0.019219
11.55296 12.35066 1.32816 0.016347 -0.002418 0.006898
12.54516 12.32587 5.32858 -0.000764 -0.002143 0.007995
12.60303 13.03873 6.60951 -0.005218 0.000949 0.011465
0.18943 0.48447 6.54446 -0.000873 -0.000512 0.011100
0.67208 0.53484 5.11967 0.005927 0.000220 0.003545
0.61226 1.17138 7.67994 0.008108 -0.000825 -0.007972
13.31507 0.96672 8.83018 0.002854 0.000726 -0.008782
12.14962 0.20577 8.80602 -0.003680 -0.011860 -0.019965
11.78070 12.89724 7.71579 0.004341 -0.000325 -0.004920
11.45628 0.30846 10.10136 0.002677 0.010120 0.019407
0.04740 1.49176 10.24467 -0.011918 -0.004587 0.007731
11.92052 1.47174 12.26167 0.001470 0.001113 -0.003746
10.57024 1.48257 12.65942 -0.003245 0.005147 -0.001452
10.20235 1.92896 0.39003 0.004038 0.007558 0.003672
11.17209 2.39506 1.27941 0.008865 -0.002142 -0.015582
12.51832 2.35835 0.90676 0.004821 0.001431 -0.002701
12.89402 1.88994 13.18814 -0.008984 0.004845 0.013659
9.77950 3.38793 3.04964 -0.012035 0.007146 0.008822
8.82322 4.03713 2.26059 -0.006027 0.001343 0.003674
7.76313 4.71935 2.86634 0.002425 -0.005210 -0.000551
7.64474 4.75581 4.25458 0.010324 -0.005825 -0.005057
8.59741 4.09041 5.04034 -0.001936 -0.000138 0.013265
9.65263 3.40686 4.44759 -0.012799 0.008876 0.000207
5.41099 5.37374 5.43323 0.009105 0.013189 0.005616
5.13389 6.51400 6.38343 -0.003637 -0.005031 -0.006418
6.24246 7.36906 6.37413 -0.000128 0.001385 -0.003241
7.18608 6.88287 5.34390 -0.005090 -0.008198 0.004651
6.38723 8.45004 7.24100 -0.008751 -0.001421 0.001881
5.31778 8.65700 8.10098 0.000877 0.004109 -0.000889
4.16436 7.87067 8.06188 -0.001214 0.003470 0.002184
4.04028 6.76720 7.21358 0.007763 0.003527 -0.003018
3.16368 8.49249 8.97779 0.000770 -0.011668 -0.010565
5.11942 9.75723 9.07621 -0.009946 -0.019740 -0.015474
3.05711 10.78202 10.05363 -0.007126 -0.001417 -0.001605
1.69289 10.93720 9.78383 0.000511 -0.002293 -0.001113
1.02507 12.10742 10.13582 0.001502 0.001447 0.002349
1.72976 13.18657 10.67702 0.002506 -0.005003 0.003493
3.05947 12.98779 11.06459 -0.001104 -0.001862 0.001286
3.71594 11.79008 10.77922 -0.000813 0.005273 0.001166
1.50258 3.63803 10.08719 0.002122 -0.005197 0.016565
0.09935 3.06626 10.24701 -0.004445 0.030419 0.025559
12.57213 3.59680 9.26204 0.002156 -0.006720 0.004712
12.96862 4.30953 8.18185 -0.015630 -0.007852 0.005479
0.90585 4.52908 7.89901 0.029750 0.001333 -0.010105
1.86474 4.18240 8.78744 0.010230 -0.012939 0.006628
11.08568 5.88197 7.97422 0.006702 -0.005822 -0.014257
10.87322 7.00263 7.05293 0.005990 -0.016514 0.013599
11.51468 6.71188 5.84030 0.009327 -0.017144 0.000221
12.30071 5.46633 6.02977 -0.019722 0.013635 0.012769
11.38746 7.53206 4.72200 0.006481 -0.002947 -0.015084
10.63074 8.68012 4.93318 -0.002781 0.003832 0.001438
10.10925 9.01632 6.18435 -0.011308 0.009643 0.000797
10.18784 8.18485 7.28897 -0.003399 0.008594 0.015906
9.33110 10.26307 6.05672 -0.004680 0.009174 0.007233
10.09798 9.66191 3.95198 0.003681 -0.002211 -0.000657
8.61386 11.69169 4.17060 -0.010049 0.005165 -0.003290
7.82391 11.57910 3.02200 0.000573 0.005764 0.005399
7.03460 12.65158 2.60469 0.007978 0.001599 0.014456
7.03678 0.36924 3.34993 -0.003514 0.006620 0.006702
7.86949 0.49474 4.46755 0.009293 -0.008781 0.009177
8.65809 12.90351 4.87316 0.013024 -0.006331 0.012990
5.58925 1.72830 1.95174 -0.007130 0.010391 0.003101
4.40322 2.46043 2.06073 0.007073 -0.003965 0.024993
3.75597 2.87041 0.89843 -0.016893 0.009235 0.013215
4.27383 2.54589 13.17942 -0.008261 0.002436 -0.025146
5.45682 1.81226 13.09417 0.007475 -0.009314 -0.001517
6.13463 1.40962 0.70609 -0.006016 0.001260 0.015901
12.07594 6.87668 11.01601 -0.007576 -0.013372 0.004520
3.38604 8.50084 1.85641 -0.009466 0.001005 -0.006232
6.18645 2.14718 8.88914 0.005707 0.003486 0.008469
8.41086 7.44504 12.40922 0.002993 -0.004599 -0.005209
13.38000 13.01896 4.43362 -0.001511 0.000456 -0.007452
12.28039 1.05455 10.94483 -0.016091 -0.003761 0.002259
6.72288 5.62887 4.92471 -0.008580 -0.001758 -0.000639
3.76309 9.66094 9.51427 0.004759 -0.001544 -0.007040
12.04936 5.04177 7.37940 -0.006861 0.005405 -0.005120
9.30626 10.57318 4.69332 -0.015154 0.014469 0.001102
3.79315 11.10317 6.74067 0.005628 0.008116 -0.001474
12.18735 4.86258 12.17759 0.003050 -0.010883 0.008429
12.54382 8.97836 10.13893 0.002797 0.015579 -0.009349
3.08074 6.25493 2.47123 -0.004771 -0.001452 -0.006927
3.31860 10.49617 0.61662 0.003769 0.001285 -0.002432
12.26065 11.48105 12.74096 0.003231 -0.001311 -0.006360
7.74999 1.04252 10.25298 -0.009960 0.006965 0.001115
4.81093 3.82634 8.01638 0.010748 0.000939 0.003037
9.75653 5.74397 13.33990 0.001733 -0.001257 -0.004915
6.50407 8.42851 11.43492 0.007916 -0.002866 -0.011953
10.92348 2.77258 2.59172 0.002344 0.001334 0.004541
11.93033 11.29548 5.08761 0.003492 -0.001158 -0.001948
1.50626 1.26524 4.61704 0.000722 -0.001066 0.004938
10.34864 13.31154 10.35273 0.003178 0.004241 -0.004691
2.27343 3.70245 11.05168 -0.004608 -0.008943 -0.017344
1.23128 1.00587 10.88224 0.003692 -0.001993 0.002342
4.71212 4.42597 5.14169 -0.009730 -0.009471 -0.000830
8.17802 7.44562 4.90165 0.008475 0.008226 0.000493
2.02754 8.08845 9.19695 -0.001415 -0.005042 -0.002261
5.92999 10.59981 9.41359 0.003292 0.004427 -0.002168
6.21262 1.44323 3.15372 0.001600 0.001425 -0.015108
10.53977 5.68216 9.05774 -0.013703 -0.004098 0.016397
13.04525 4.89792 5.25107 0.012093 -0.013479 -0.010655
8.77464 10.88276 6.96041 0.009423 -0.012368 -0.012407
10.24252 9.67933 2.74446 -0.003315 -0.003646 0.002112
1.35957 9.90956 11.98499 0.002361 0.003597 -0.000010
1.04074 5.27030 0.48508 -0.000884 -0.000057 0.004608
5.21974 10.36859 2.42619 0.007382 0.002129 0.000247
5.39224 11.62802 4.56232 -0.001135 -0.004338 -0.006086
2.21995 9.22523 6.21592 -0.000896 0.002440 -0.002706
2.06071 7.95346 4.08377 0.001533 0.006433 0.000868
6.50493 11.57722 6.73146 0.003790 0.001590 0.003428
7.52358 0.08964 7.76177 0.001985 0.001860 -0.002806
3.61043 1.72027 8.54954 -0.000141 0.000377 -0.001851
2.58545 13.15171 7.52755 0.006710 0.001288 0.002214
5.38715 6.20104 9.72494 -0.002529 0.006921 -0.010438
8.92577 3.29637 11.92493 0.005752 -0.004238 0.010867
10.27701 7.69436 0.77892 -0.003002 0.003894 0.003894
12.01714 9.43275 0.87528 0.001083 0.003408 0.002349
10.17363 11.48585 11.10892 0.011459 -0.001241 0.000316
8.44020 9.73726 10.97801 0.008453 0.000556 -0.001070
1.24756 11.84446 0.14597 -0.005336 0.006361 0.012640
1.80557 12.53723 2.46954 -0.007702 -0.004693 -0.012305
11.07027 13.06965 3.28285 -0.008075 0.005567 0.002200
10.51452 12.27988 1.00830 -0.005427 0.006206 -0.001156
1.47881 1.83056 7.64891 -0.004176 -0.006559 0.001624
10.91663 12.23094 7.74810 -0.000067 0.003042 -0.005155
9.80492 1.10824 11.98198 -0.004684 0.001566 0.000653
9.15406 1.89003 0.68506 -0.002961 0.000696 -0.009113
13.27625 2.67348 1.62594 -0.001520 0.002768 -0.003847
0.48195 1.85231 12.93376 -0.010193 -0.001563 0.011900
8.94165 4.07771 1.18126 0.001439 -0.001900 -0.008110
7.04202 5.25906 2.25030 0.000950 -0.008824 0.000097
8.51917 4.13246 6.12971 -0.003555 0.001173 -0.017514
10.40792 2.90085 5.05163 -0.009640 0.007425 -0.009669
7.26025 9.10226 7.24968 -0.001130 0.001345 -0.002513
3.14487 6.15021 7.19626 -0.004792 -0.009981 -0.004593
1.11689 10.13628 9.32768 -0.002327 -0.001140 -0.003792
13.42667 12.13291 9.97408 -0.005304 -0.003233 -0.001180
3.58957 0.31824 11.58089 -0.004224 -0.004838 -0.003502
4.75585 11.66981 11.07114 -0.006689 0.000274 -0.002863
13.24252 3.36827 11.25863 0.014641 -0.008114 -0.028692
11.51519 3.43225 9.46824 0.006679 0.001653 0.005871
1.17757 5.00460 6.95637 -0.006296 0.004266 -0.006708
2.91793 4.39393 8.60475 -0.012135 -0.004459 -0.007360
11.81849 7.27618 3.75330 -0.004994 0.005012 0.003976
9.73559 8.43390 8.24945 0.006410 -0.004501 0.000309
7.80087 10.63893 2.47123 0.001652 0.006433 0.001289
6.38336 12.53552 1.74009 -0.006113 0.003502 -0.009216
7.85410 1.43199 5.02100 -0.001530 -0.012620 -0.010427
9.28291 12.99717 5.75959 -0.006794 -0.000541 -0.012152
4.02134 2.71155 3.05155 0.004800 0.001600 -0.002645
2.83787 3.45566 0.97904 0.018000 -0.007476 0.004269
5.87075 1.53416 12.12490 -0.001744 -0.003072 -0.009199
7.07091 0.85881 0.62645 -0.003906 -0.002182 -0.008070
11.29740 6.62216 10.39892 0.006508 -0.000929 0.008772
3.75097 2.86855 12.28093 -0.004802 -0.000882 0.001715
-----------------------------------------------------------------------------------
total drift: -0.016911 -0.044232 0.031304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6237333957 eV
energy without entropy= -1428.6730381100 energy(sigma->0) = -1428.64016830
d Force = 0.9934032E-04[ 0.622E-04, 0.136E-03] d Energy = 0.1200759E-03-0.207E-04
d Force =-0.9906039E+00[-0.991E+00,-0.991E+00] d Ewald =-0.9906035E+00-0.408E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2093286E-03 (-0.1835434E-01)
number of electron 692.0000073 magnetization
augmentation part 29.5082300 magnetization
free energy = -0.142862394873E+04 energy without entropy= -0.142867328264E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3021833E-03 (-0.3888569E-03)
number of electron 692.0000073 magnetization
augmentation part 29.5077103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
0.9743
free energy = -0.142862425091E+04 energy without entropy= -0.142867358866E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2205155E-04 (-0.1081855E-04)
number of electron 692.0000073 magnetization
augmentation part 29.5077103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
1.0035 1.9443
free energy = -0.142862422886E+04 energy without entropy= -0.142867354124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.9166979E-07 (-0.5240406E-05)
number of electron 692.0000073 magnetization
augmentation part 29.5077103 magnetization
free energy = -0.142862422877E+04 energy without entropy= -0.142867356415E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1529 2 -55.2438 3 -55.2610 4 -57.1718 5 -55.1074
6 -55.3113 7 -55.3269 8 -55.2114 9 -57.2483 10 -57.2699
11 -55.3587 12 -54.4416 13 -54.3244 14 -55.8733 15 -54.3753
16 -54.4935 17 -55.6873 18 -54.2643 19 -54.3668 20 -55.4101
21 -54.4209 22 -54.2587 23 -57.4307 24 -55.5407 25 -55.5384
26 -57.4743 27 -55.4414 28 -55.5474 29 -55.5119 30 -55.3594
31 -57.4069 32 -57.4561 33 -55.3292 34 -54.1329 35 -54.0839
36 -55.4463 37 -53.8944 38 -54.1569 39 -55.5852 40 -54.1522
41 -54.3209 42 -55.2688 43 -54.2804 44 -54.1412 45 -57.3193
46 -55.3452 47 -55.4279 48 -57.3140 49 -55.2954 50 -55.4979
51 -55.2663 52 -55.2122 53 -56.9539 54 -57.5104 55 -55.3828
56 -54.2146 57 -54.3052 58 -55.7124 59 -54.1877 60 -54.2856
61 -55.9950 62 -54.4001 63 -54.5743 64 -55.4208 65 -54.6792
66 -54.5203 67 -57.2357 68 -55.4065 69 -55.4046 70 -57.2945
71 -55.2439 72 -55.3479 73 -55.3954 74 -55.3269 75 -57.3341
76 -57.1822 77 -55.3205 78 -54.1826 79 -54.2370 80 -55.7626
81 -54.1510 82 -54.2006 83 -56.4641 84 -55.0474 85 -55.0441
86 -56.0564 87 -55.1941 88 -54.6333 89 -57.8829 90 -55.6146
91 -55.6194 92 -57.7309 93 -55.4268 94 -55.4556 95 -55.4349
96 -55.4142 97 -57.3593 98 -57.3072 99 -55.4625 100 -54.5579
101 -54.4478 102 -55.8812 103 -54.3298 104 -54.5339 105 -55.4816
106 -53.8084 107 -53.8711 108 -53.6728 109 -53.9972 110 -54.0665
111 -70.2738 112 -70.6264 113 -70.9136 114 -70.8762 115 -70.7024
116 -70.5737 117 -70.6092 118 -70.7031 119 -71.2024 120 -70.8092
121 -77.2639 122 -75.8434 123 -75.8144 124 -75.9497 125 -76.0055
126 -76.8711 127 -76.1031 128 -76.1951 129 -76.1469 130 -76.1586
131 -77.3071 132 -76.0999 133 -75.9494 134 -75.5367 135 -75.7683
136 -77.2007 137 -75.8628 138 -76.0275 139 -76.0169 140 -75.8888
141 -77.1525 142 -76.7017 143 -76.4526 144 -76.0750 145 -75.9984
146 -37.9625 147 -38.1191 148 -37.6272 149 -37.6390 150 -37.7577
151 -37.7677 152 -37.4819 153 -37.5177 154 -37.7579 155 -37.6564
156 -38.4153 157 -38.2222 158 -37.2917 159 -37.4177 160 -36.9681
161 -37.2952 162 -37.3376 163 -37.4328 164 -37.5854 165 -37.4499
166 -38.2970 167 -38.1251 168 -37.2507 169 -37.7282 170 -37.4176
171 -37.4435 172 -37.6321 173 -37.7307 174 -38.0384 175 -37.8641
176 -38.1817 177 -38.2736 178 -37.2774 179 -37.6897 180 -37.3827
181 -37.2104 182 -37.8836 183 -38.1232 184 -38.2003 185 -37.7503
186 -38.3399 187 -38.3760 188 -37.7131 189 -37.7576 190 -37.6060
191 -37.8240 192 -36.9045 193 -37.0627 194 -37.3476 195 -37.5951
196 -39.8465 197 -36.8324
E-fermi : -0.4068 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9942 2.00000
2 -22.6762 2.00000
3 -22.6583 2.00000
4 -22.6279 2.00000
5 -22.6111 2.00000
6 -22.5756 2.00000
7 -22.5745 2.00000
8 -22.5433 2.00000
9 -22.4682 2.00000
10 -22.4497 2.00000
11 -22.4035 2.00000
12 -22.4003 2.00000
13 -22.3527 2.00000
14 -22.2861 2.00000
15 -22.2245 2.00000
16 -22.1049 2.00000
17 -22.0875 2.00000
18 -21.9866 2.00000
19 -21.9374 2.00000
20 -21.8977 2.00000
21 -21.8827 2.00000
22 -21.8668 2.00000
23 -21.7992 2.00000
24 -21.7375 2.00000
25 -21.5065 2.00000
26 -20.2847 2.00000
27 -19.9519 2.00000
28 -19.8858 2.00000
29 -19.8826 2.00000
30 -19.7765 2.00000
31 -19.7349 2.00000
32 -19.7327 2.00000
33 -19.6949 2.00000
34 -19.6516 2.00000
35 -19.3845 2.00000
36 -18.1725 2.00000
37 -18.1030 2.00000
38 -17.9767 2.00000
39 -17.9321 2.00000
40 -17.7537 2.00000
41 -17.2887 2.00000
42 -17.1328 2.00000
43 -17.1168 2.00000
44 -16.9813 2.00000
45 -16.9060 2.00000
46 -16.8468 2.00000
47 -16.7669 2.00000
48 -16.6892 2.00000
49 -16.5921 2.00000
50 -16.4168 2.00000
51 -16.0273 2.00000
52 -15.9560 2.00000
53 -15.8617 2.00000
54 -15.7555 2.00000
55 -15.6242 2.00000
56 -15.3669 2.00000
57 -15.2834 2.00000
58 -15.2532 2.00000
59 -15.0686 2.00000
60 -15.0097 2.00000
61 -14.9926 2.00000
62 -14.7869 2.00000
63 -14.7575 2.00000
64 -14.7247 2.00000
65 -14.4247 2.00000
66 -14.3426 2.00000
67 -14.2886 2.00000
68 -14.2208 2.00000
69 -14.1984 2.00000
70 -14.1785 2.00000
71 -14.0882 2.00000
72 -14.0282 2.00000
73 -13.9892 2.00000
74 -13.9732 2.00000
75 -13.9290 2.00000
76 -13.8703 2.00000
77 -13.7158 2.00000
78 -13.6584 2.00000
79 -13.4944 2.00000
80 -13.3906 2.00000
81 -13.0468 2.00000
82 -12.9229 2.00000
83 -12.8924 2.00000
84 -12.7847 2.00000
85 -12.6639 2.00000
86 -12.5664 2.00000
87 -12.5490 2.00000
88 -12.5102 2.00000
89 -12.4499 2.00000
90 -12.2897 2.00000
91 -12.1766 2.00000
92 -12.0080 2.00000
93 -11.9666 2.00000
94 -11.7446 2.00000
95 -11.7024 2.00000
96 -11.6236 2.00000
97 -11.4688 2.00000
98 -11.4535 2.00000
99 -11.3309 2.00000
100 -11.2074 2.00000
101 -11.1699 2.00000
102 -11.0734 2.00000
103 -11.0453 2.00000
104 -10.9960 2.00000
105 -10.9762 2.00000
106 -10.8996 2.00000
107 -10.8360 2.00000
108 -10.6946 2.00000
109 -10.6535 2.00000
110 -10.5727 2.00000
111 -10.5513 2.00000
112 -10.5316 2.00000
113 -10.4219 2.00000
114 -10.3791 2.00000
115 -10.3375 2.00000
116 -10.2748 2.00000
117 -10.2690 2.00000
118 -10.2049 2.00000
119 -10.1883 2.00000
120 -10.1071 2.00000
121 -10.0605 2.00000
122 -10.0067 2.00000
123 -9.9223 2.00000
124 -9.8035 2.00000
125 -9.7119 2.00000
126 -9.5743 2.00000
127 -9.4754 2.00000
128 -9.4201 2.00000
129 -9.3293 2.00000
130 -9.2186 2.00000
131 -9.1759 2.00000
132 -9.1176 2.00000
133 -9.0967 2.00000
134 -9.0455 2.00000
135 -8.9507 2.00000
136 -8.8650 2.00000
137 -8.8194 2.00000
138 -8.8025 2.00000
139 -8.7884 2.00000
140 -8.7110 2.00000
141 -8.6993 2.00000
142 -8.4666 2.00000
143 -8.4025 2.00000
144 -8.3540 2.00000
145 -8.2853 2.00000
146 -8.1461 2.00000
147 -8.1077 2.00000
148 -8.0791 2.00000
149 -8.0167 2.00000
150 -7.9029 2.00000
151 -7.8662 2.00000
152 -7.8456 2.00000
153 -7.7984 2.00000
154 -7.7818 2.00000
155 -7.7116 2.00000
156 -7.6695 2.00000
157 -7.6252 2.00000
158 -7.5743 2.00000
159 -7.5298 2.00000
160 -7.4243 2.00000
161 -7.3936 2.00000
162 -7.3465 2.00000
163 -7.3007 2.00000
164 -7.2179 2.00000
165 -7.1948 2.00000
166 -7.1594 2.00000
167 -7.1418 2.00000
168 -7.1250 2.00000
169 -7.1196 2.00000
170 -7.1045 2.00000
171 -7.0558 2.00000
172 -7.0329 2.00000
173 -7.0213 2.00000
174 -7.0035 2.00000
175 -6.9630 2.00000
176 -6.9360 2.00000
177 -6.9117 2.00000
178 -6.8878 2.00000
179 -6.8548 2.00000
180 -6.8234 2.00000
181 -6.8154 2.00000
182 -6.7959 2.00000
183 -6.7485 2.00000
184 -6.7410 2.00000
185 -6.6914 2.00000
186 -6.6870 2.00000
187 -6.6608 2.00000
188 -6.6395 2.00000
189 -6.5911 2.00000
190 -6.5714 2.00000
191 -6.5245 2.00000
192 -6.4795 2.00000
193 -6.4611 2.00000
194 -6.4417 2.00000
195 -6.3973 2.00000
196 -6.3822 2.00000
197 -6.3785 2.00000
198 -6.3563 2.00000
199 -6.3361 2.00000
200 -6.2941 2.00000
201 -6.2687 2.00000
202 -6.2263 2.00000
203 -6.1966 2.00000
204 -6.1809 2.00000
205 -6.1460 2.00000
206 -6.1254 2.00000
207 -6.1060 2.00000
208 -6.1000 2.00000
209 -6.0513 2.00000
210 -6.0230 2.00000
211 -6.0039 2.00000
212 -5.9943 2.00000
213 -5.9513 2.00000
214 -5.9440 2.00000
215 -5.9173 2.00000
216 -5.9076 2.00000
217 -5.8906 2.00000
218 -5.8694 2.00000
219 -5.8503 2.00000
220 -5.8288 2.00000
221 -5.7986 2.00000
222 -5.7700 2.00000
223 -5.7541 2.00000
224 -5.7121 2.00000
225 -5.6896 2.00000
226 -5.6824 2.00000
227 -5.6377 2.00000
228 -5.6181 2.00000
229 -5.5772 2.00000
230 -5.5514 2.00000
231 -5.5326 2.00000
232 -5.5205 2.00000
233 -5.5166 2.00000
234 -5.4612 2.00000
235 -5.4497 2.00000
236 -5.4017 2.00000
237 -5.3809 2.00000
238 -5.3580 2.00000
239 -5.3299 2.00000
240 -5.3073 2.00000
241 -5.2852 2.00000
242 -5.2562 2.00000
243 -5.2415 2.00000
244 -5.2070 2.00000
245 -5.1961 2.00000
246 -5.1790 2.00000
247 -5.1179 2.00000
248 -5.1045 2.00000
249 -5.0917 2.00000
250 -5.0796 2.00000
251 -5.0574 2.00000
252 -5.0110 2.00000
253 -4.9816 2.00000
254 -4.9642 2.00000
255 -4.9410 2.00000
256 -4.9198 2.00000
257 -4.8550 2.00000
258 -4.8431 2.00000
259 -4.8171 2.00000
260 -4.7830 2.00000
261 -4.7686 2.00000
262 -4.7389 2.00000
263 -4.6959 2.00000
264 -4.6437 2.00000
265 -4.6316 2.00000
266 -4.5630 2.00000
267 -4.4899 2.00000
268 -4.3971 2.00000
269 -4.3478 2.00000
270 -4.3180 2.00000
271 -4.2963 2.00000
272 -4.1474 2.00000
273 -4.1426 2.00000
274 -4.1134 2.00000
275 -4.0823 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3811.13406 113.95626 -2888.36752 -170.61677 2273.97988 1137.49097
Hartree 6019.81676 9685.13231 6568.60013 -302.26718 1164.40220 216.90311
E(xc) -2772.59715 -2774.36157 -2771.89530 1.03254 5.80410 4.92838
Local -10842.40707-18521.62906-12364.94435 500.35848 -3366.92443 -1274.16554
n-local -1259.72690 -1258.67918 -1258.02120 -8.23016 0.12574 -5.24938
augment 137.11241 139.34470 140.84012 -0.37116 2.27702 0.25121
Kinetic 11612.65447 11703.69118 11658.90194 -17.86252 -81.50168 -75.68970
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4671504 -16.7309814 -19.0717975 2.0432360 -1.8371764 4.4690461
in kB -13.3483510 -10.9116808 -12.4383239 1.3325661 -1.1981773 2.9146410
external PRESSURE = -12.2327852 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.380E+02 -.162E+02 -.446E+02 -.401E+02 0.176E+02 0.499E+02 0.206E+01 -.138E+01 -.535E+01 -.103E-02 0.691E-03 0.180E-03
0.442E+02 -.295E+02 -.177E+02 -.490E+02 0.326E+02 0.182E+02 0.482E+01 -.310E+01 -.448E+00 -.754E-03 0.371E-03 -.406E-04
-.141E+02 0.259E+02 0.251E+02 0.163E+02 -.274E+02 -.302E+02 -.219E+01 0.152E+01 0.508E+01 0.490E-03 -.175E-03 -.568E-03
-.396E+02 0.360E+02 0.210E+02 0.446E+02 -.390E+02 -.215E+02 -.494E+01 0.293E+01 0.485E+00 0.909E-03 -.264E-03 -.963E-03
0.556E+02 0.268E+01 0.318E+02 -.611E+02 -.453E+01 -.362E+02 0.554E+01 0.185E+01 0.436E+01 0.349E-03 0.290E-03 0.763E-03
0.101E+02 -.183E+02 0.173E+02 -.130E+02 0.201E+02 -.222E+02 0.292E+01 -.181E+01 0.485E+01 -.551E-03 0.160E-03 -.897E-03
-----------------------------------------------------------------------------------------------
0.930E+01 0.436E+01 0.602E+02 0.113E-11 -.398E-12 0.291E-12 -.929E+01 -.437E+01 -.602E+02 -.203E-01 -.283E-01 -.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61156 5.98535 11.93604 0.003421 -0.012217 0.008205
0.30248 6.68620 12.54138 -0.001570 -0.004620 -0.001795
0.39267 7.95946 11.96015 0.000759 -0.002076 0.001393
12.78712 8.07250 10.92454 0.002951 0.019399 -0.008143
1.31507 8.90363 12.39702 -0.001517 -0.005296 -0.000423
2.12203 8.49078 13.45109 -0.003912 0.000676 -0.000957
2.04355 7.20951 0.47761 -0.002051 -0.006238 0.003530
1.13816 6.25542 0.02864 -0.003015 0.002591 -0.000984
2.88614 7.18240 1.70064 0.002689 0.009712 0.006284
3.01126 9.32329 0.75807 0.002866 0.004406 0.010133
3.64921 9.07889 3.12984 0.001096 0.007315 0.001745
4.58700 10.10026 3.26937 -0.000134 -0.001209 -0.000662
4.67970 10.81101 4.46751 -0.012253 -0.004060 0.009008
3.82746 10.47887 5.51888 -0.000877 0.000661 -0.004996
2.89454 9.44209 5.38732 -0.000690 0.007899 0.006405
2.80468 8.74288 4.19761 0.004341 0.001987 -0.004680
4.47278 12.27765 7.04533 -0.001133 0.000460 0.004738
5.86082 12.38053 7.08195 0.002303 -0.002649 0.003327
6.44030 0.03462 7.66742 0.002335 -0.001792 -0.005285
5.62827 1.03863 8.19712 0.001501 -0.003865 0.006567
4.23588 0.94251 8.11738 -0.002323 0.007352 -0.000399
3.66326 13.29548 7.53765 -0.003523 0.001378 0.002054
7.17420 2.05896 9.90553 -0.005877 0.009390 0.008565
7.29563 3.43059 10.47299 -0.002517 -0.003655 0.000712
6.34337 4.24704 9.85467 -0.002183 -0.009084 -0.007057
5.66026 3.44940 8.81306 0.004927 0.006577 0.007494
6.14382 5.58008 10.20124 0.006660 -0.001691 0.003622
7.01551 6.06226 11.16973 0.000663 0.010213 -0.000371
7.98820 5.25346 11.76298 0.000763 0.012755 0.004213
8.15248 3.90684 11.45931 -0.004431 0.000941 -0.002523
8.84230 6.10673 12.61696 0.002538 0.001328 0.000484
7.21255 7.45665 11.65037 0.009628 -0.001304 -0.003151
9.27154 8.56441 12.61071 -0.002504 -0.009859 -0.004358
10.26249 8.50546 0.05911 -0.000532 0.006548 0.001705
11.25163 9.47890 0.10324 -0.001771 -0.000519 -0.002016
11.23278 10.53491 12.73361 0.009752 0.004466 -0.000539
10.21107 10.63717 11.78951 -0.000595 -0.002251 -0.002634
9.23280 9.65030 11.72130 0.004535 0.003161 0.001018
12.58091 11.97464 0.46169 0.012015 -0.004552 -0.009940
0.44910 12.10517 0.84129 -0.000993 -0.002828 -0.000362
0.76440 12.50325 2.14655 -0.002329 -0.005991 -0.014421
13.20184 12.80314 3.03540 0.008804 0.004781 -0.006306
11.86923 12.77861 2.60183 -0.007293 -0.000135 0.005329
11.55307 12.35078 1.32860 0.000208 -0.007740 -0.013613
12.54509 12.32581 5.32878 0.001977 0.002127 0.007146
12.60312 13.03863 6.60988 -0.005467 -0.002112 0.000903
0.18963 0.48419 6.54483 0.001630 0.000972 0.005812
0.67226 0.53465 5.11999 0.000823 -0.003799 -0.000572
0.61254 1.17124 7.68011 -0.002720 -0.004331 0.000208
13.31488 0.96664 8.83024 0.006418 0.003612 -0.012636
12.14932 0.20572 8.80582 0.002513 -0.003350 -0.006632
11.78043 12.89725 7.71582 0.001493 -0.004134 -0.008451
11.45608 0.30864 10.10136 0.001161 0.006167 0.011019
0.04717 1.49173 10.24479 -0.010135 -0.002237 0.006415
11.92032 1.47192 12.26148 -0.006168 -0.003082 -0.002979
10.56996 1.48267 12.65899 -0.002108 0.005629 -0.000697
10.20197 1.92921 0.38951 0.000634 0.003889 -0.001853
11.17167 2.39520 1.27856 0.009217 0.004711 0.005060
12.51804 2.35847 0.90664 -0.002747 0.001378 -0.002608
12.89348 1.88991 13.18829 0.004184 0.002881 0.005479
9.77876 3.38824 3.04887 -0.000365 0.002369 -0.001166
8.82259 4.03722 2.25977 -0.001093 -0.001605 -0.001717
7.76293 4.71917 2.86602 -0.004404 -0.000375 -0.009281
7.64492 4.75552 4.25401 0.000268 0.002789 0.014753
8.59752 4.09034 5.04001 -0.005739 0.001862 -0.000730
9.65232 3.40703 4.44661 -0.003225 0.003203 0.014530
5.41113 5.37371 5.43304 -0.006849 -0.013855 -0.004263
5.13386 6.51379 6.38290 -0.001811 -0.002885 -0.004358
6.24234 7.36892 6.37377 0.004703 0.004600 -0.002861
7.18622 6.88251 5.34364 0.000303 0.003843 0.006623
6.38686 8.45001 7.24070 -0.002484 -0.005720 -0.004189
5.31749 8.65673 8.10068 0.001319 0.002572 -0.002537
4.16425 7.87023 8.06158 -0.003719 0.000815 0.000246
4.04034 6.76684 7.21303 0.000621 0.004539 0.003064
3.16350 8.49194 8.97749 -0.000198 -0.009782 -0.011487
5.11895 9.75683 9.07551 0.003104 0.004887 -0.000319
3.05664 10.78168 10.05328 0.001725 0.000404 0.001057
1.69256 10.93692 9.78352 -0.004645 0.000078 -0.001605
1.02471 12.10720 10.13561 -0.000016 -0.001337 0.001753
1.72936 13.18623 10.67700 0.004692 -0.004090 0.003263
3.05921 12.98757 11.06433 -0.000136 -0.003082 0.001322
3.71562 11.78983 10.77886 -0.004637 0.006402 -0.000081
1.50327 3.63751 10.08700 -0.031842 -0.005490 -0.015241
0.09957 3.06675 10.24755 0.004698 0.007505 -0.004188
12.57237 3.59683 9.26235 0.002141 -0.003471 0.006067
12.96837 4.30924 8.18190 0.008947 -0.001242 -0.003196
0.90629 4.52886 7.89862 0.001813 -0.006090 0.005312
1.86497 4.18169 8.78702 0.014389 -0.008311 -0.001686
11.08586 5.88184 7.97391 -0.013858 -0.011213 0.031910
10.87327 7.00270 7.05348 0.006182 -0.009049 -0.007311
11.51446 6.71178 5.84036 0.003231 -0.004862 0.000751
12.30021 5.46641 6.02974 0.008518 -0.008491 -0.009190
11.38741 7.53209 4.72184 -0.000831 -0.002712 0.004841
10.63068 8.68022 4.93338 -0.004269 0.001359 0.007175
10.10902 9.01653 6.18471 -0.003191 -0.002138 0.000470
10.18774 8.18505 7.28950 0.004174 0.003722 0.003644
9.33081 10.26318 6.05723 0.004519 -0.001740 -0.011200
10.09765 9.66182 3.95223 0.004400 -0.001434 0.006723
8.61373 11.69149 4.17063 -0.002131 0.004733 0.009469
7.82394 11.57920 3.02229 -0.002909 -0.002099 -0.004048
7.03477 12.65156 2.60495 -0.007908 0.005920 -0.004092
7.03696 0.36924 3.35011 -0.000284 0.002108 0.006085
7.86980 0.49443 4.46784 0.005922 -0.001258 0.008452
8.65837 12.90310 4.87341 -0.001664 -0.002123 -0.004342
5.58936 1.72856 1.95166 -0.004469 0.006115 0.013692
4.40365 2.46070 2.06128 0.004045 -0.003222 0.009200
3.75623 2.87048 0.89901 -0.008078 0.001519 -0.003848
4.27342 2.54565 13.17938 -0.001390 0.002052 0.002968
5.45653 1.81204 13.09428 -0.004524 -0.002532 -0.015776
6.13419 1.40986 0.70615 0.003135 -0.005487 0.009134
12.07590 6.87616 11.01626 0.004694 -0.000162 0.009340
3.38588 8.50114 1.85679 -0.007240 -0.000717 -0.003423
6.18643 2.14717 8.88976 0.004470 0.001614 0.003491
8.41143 7.44534 12.40864 0.006164 -0.001004 -0.001427
13.37990 13.01904 4.43364 -0.006140 -0.001795 0.005738
12.28016 1.05458 10.94471 -0.012829 0.000867 0.007050
6.72295 5.62872 4.92465 -0.001430 -0.009850 -0.010453
3.76279 9.66064 9.51390 0.003517 -0.005804 -0.009494
12.04931 5.04179 7.37928 -0.005798 -0.000579 -0.002008
9.30591 10.57296 4.69368 -0.014982 0.016395 -0.005357
3.79366 11.10352 6.74079 -0.001331 0.005216 0.006347
12.18765 4.86214 12.17788 0.007193 0.007489 0.003439
12.54398 8.97816 10.13908 0.006395 -0.012129 0.010958
3.08038 6.25525 2.47186 -0.001551 -0.007273 -0.002865
3.31884 10.49641 0.61693 0.001047 -0.006991 -0.004192
12.26091 11.48084 12.74142 0.001344 -0.000180 -0.001826
7.74931 1.04239 10.25395 -0.001724 0.000178 0.002411
4.81171 3.82634 8.01620 -0.001242 0.005367 -0.004560
9.75691 5.74396 13.33933 0.002414 0.001034 -0.001315
6.50512 8.42904 11.43351 0.003251 0.001098 -0.008425
10.92294 2.77325 2.59089 0.003758 -0.002633 0.002275
11.93022 11.29546 5.08783 0.003207 -0.001053 -0.002782
1.50640 1.26482 4.61713 0.003998 0.003703 0.005892
10.34847 13.31156 10.35245 0.000574 0.003929 -0.001088
2.27411 3.70149 11.05064 0.025044 -0.004225 0.020775
1.23083 1.00540 10.88254 0.004095 0.002190 0.001526
4.71221 4.42546 5.14149 0.006986 0.015445 0.006219
8.17834 7.44549 4.90159 -0.001831 0.000903 0.003579
2.02739 8.08782 9.19659 -0.002294 -0.004043 -0.000485
5.92945 10.59997 9.41287 -0.009915 -0.014990 -0.008854
6.21293 1.44305 3.15336 0.003452 0.006472 -0.005644
10.53973 5.68185 9.05794 0.002527 0.001591 -0.015585
13.04496 4.89760 5.25076 -0.008935 0.004676 0.010635
8.77444 10.88272 6.96069 0.000714 -0.000867 0.002075
10.24218 9.67922 2.74476 -0.002836 -0.002567 -0.002386
1.35976 9.90958 11.98522 0.001916 0.002170 -0.000315
1.04041 5.27034 0.48589 0.000094 0.003438 0.002357
5.22008 10.36887 2.42649 0.005697 0.002070 0.002314
5.39200 11.62845 4.56215 0.005242 0.002776 -0.002859
2.21958 9.22640 6.21605 -0.002716 0.000760 0.000182
2.06062 7.95453 4.08427 0.002932 0.008110 0.001145
6.50523 11.57726 6.73154 0.001355 0.005230 0.004806
7.52354 0.08996 7.76174 0.005006 0.002151 -0.001493
3.61057 1.72033 8.54958 -0.000392 0.002081 -0.000640
2.58551 13.15195 7.52756 0.010837 0.001912 0.002427
5.38777 6.20140 9.72406 0.000545 0.003391 -0.008244
8.92546 3.29642 11.92568 0.003841 -0.003229 0.009475
10.27653 7.69482 0.77931 -0.003402 -0.001536 0.006933
12.01691 9.43289 0.87639 0.001928 0.003745 0.001907
10.17497 11.48598 11.10923 0.011518 -0.002510 0.000435
8.44163 9.73732 10.97759 0.002507 0.000663 -0.006217
1.24750 11.84398 0.14651 0.001202 0.004653 0.006186
1.80531 12.53691 2.46963 0.004313 -0.003302 -0.006122
11.07007 13.06994 3.28281 -0.000693 0.003700 -0.002832
10.51437 12.27984 1.00856 0.004432 0.007213 0.001921
1.47891 1.83044 7.64940 -0.000732 -0.004520 0.000146
10.91602 12.23129 7.74778 0.002075 0.003579 -0.004729
9.80452 1.10844 11.98178 -0.005439 0.000127 -0.002870
9.15363 1.89062 0.68430 -0.003730 0.000022 -0.007748
13.27558 2.67407 1.62586 0.001171 0.002193 -0.002102
0.48147 1.85201 12.93433 -0.008984 -0.001672 0.009520
8.94104 4.07774 1.18028 0.000181 -0.001322 -0.002782
7.04172 5.25878 2.25020 -0.002692 -0.005941 -0.001201
8.51943 4.13242 6.12903 -0.003991 0.001365 -0.007214
10.40804 2.90103 5.05035 -0.012259 0.009002 -0.012425
7.25988 9.10229 7.24933 -0.002599 0.000567 -0.002064
3.14491 6.14971 7.19575 -0.002531 -0.008496 -0.004850
1.11645 10.13622 9.32709 -0.001655 -0.001569 -0.003348
13.42624 12.13281 9.97361 -0.001706 -0.003704 -0.000144
3.58944 0.31827 11.58034 -0.006290 -0.008608 -0.004869
4.75555 11.66980 11.07053 -0.004599 -0.001172 -0.002599
13.24346 3.36818 11.25864 0.006494 -0.000362 -0.008053
11.51568 3.43227 9.46880 -0.000034 0.001339 0.007214
1.17721 5.00474 6.95625 -0.001178 0.006909 -0.014236
2.91812 4.39312 8.60387 -0.011924 -0.004754 -0.005648
11.81818 7.27620 3.75329 -0.002147 0.003548 -0.002425
9.73589 8.43413 8.24992 0.002948 -0.002894 0.005865
7.80097 10.63929 2.47114 0.001564 0.004482 0.001823
6.38313 12.53571 1.73979 0.007626 0.004631 0.008170
7.85449 1.43178 5.02140 -0.001239 -0.016753 -0.012996
9.28311 12.99657 5.75928 0.002503 0.001204 0.002055
4.02199 2.71199 3.05168 0.000998 0.003925 0.010041
2.83842 3.45549 0.97957 0.007373 -0.000255 0.006172
5.86987 1.53365 12.12471 -0.000403 -0.003006 -0.004348
7.07016 0.85887 0.62592 0.000995 -0.004718 -0.005386
11.29770 6.62185 10.39939 -0.007635 -0.006078 -0.003083
3.75057 2.86833 12.28134 -0.010709 0.001744 -0.007151
-----------------------------------------------------------------------------------
total drift: -0.015340 -0.042480 0.049021
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6242287661 eV
energy without entropy= -1428.6735641457 energy(sigma->0) = -1428.64067389
d Force = 0.4573848E-03[ 0.163E-03, 0.752E-03] d Energy = 0.4953704E-03-0.380E-04
d Force =-0.1610391E+01[-0.161E+01,-0.161E+01] d Ewald =-0.1610391E+01 0.667E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000495 1 .order -0.000457 -0.000752 -0.000163
(g-gl).g = 0.140E-02 g.g = 0.162E-02 gl.gl = 0.162E-02
g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.297E-03
gamma = 0.86354
trial = 0.40004
opt step = 0.51097 (harmonic = 0.51097) maximal distance =0.00182731
next E = -1428.624213 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2048064E-04 (-0.1434603E-02)
number of electron 692.0000073 magnetization
augmentation part 29.5080466 magnetization
free energy = -0.142862424934E+04 energy without entropy= -0.142867356258E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2558266E-04 (-0.3212852E-04)
number of electron 692.0000073 magnetization
augmentation part 29.5078276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
0.9495
free energy = -0.142862427492E+04 energy without entropy= -0.142867359827E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1521345E-05 (-0.7427626E-06)
number of electron 692.0000073 magnetization
augmentation part 29.5078276 magnetization
free energy = -0.142862427340E+04 energy without entropy= -0.142867358668E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1532 2 -55.2438 3 -55.2609 4 -57.1712 5 -55.1073
6 -55.3112 7 -55.3268 8 -55.2115 9 -57.2484 10 -57.2700
11 -55.3587 12 -54.4418 13 -54.3245 14 -55.8737 15 -54.3754
16 -54.4933 17 -55.6875 18 -54.2643 19 -54.3668 20 -55.4099
21 -54.4208 22 -54.2587 23 -57.4308 24 -55.5407 25 -55.5383
26 -57.4742 27 -55.4412 28 -55.5469 29 -55.5116 30 -55.3593
31 -57.4069 32 -57.4560 33 -55.3296 34 -54.1335 35 -54.0848
36 -55.4467 37 -53.8947 38 -54.1570 39 -55.5855 40 -54.1525
41 -54.3211 42 -55.2693 43 -54.2808 44 -54.1417 45 -57.3191
46 -55.3454 47 -55.4281 48 -57.3139 49 -55.2955 50 -55.4978
51 -55.2663 52 -55.2126 53 -56.9541 54 -57.5100 55 -55.3833
56 -54.2153 57 -54.3057 58 -55.7127 59 -54.1879 60 -54.2858
61 -55.9951 62 -54.4012 63 -54.5750 64 -55.4214 65 -54.6793
66 -54.5202 67 -57.2354 68 -55.4066 69 -55.4044 70 -57.2943
71 -55.2437 72 -55.3481 73 -55.3956 74 -55.3271 75 -57.3343
76 -57.1813 77 -55.3205 78 -54.1830 79 -54.2373 80 -55.7626
81 -54.1507 82 -54.2002 83 -56.4650 84 -55.0475 85 -55.0434
86 -56.0563 87 -55.1944 88 -54.6334 89 -57.8824 90 -55.6144
91 -55.6192 92 -57.7305 93 -55.4267 94 -55.4554 95 -55.4348
96 -55.4145 97 -57.3601 98 -57.3070 99 -55.4623 100 -54.5576
101 -54.4475 102 -55.8807 103 -54.3298 104 -54.5339 105 -55.4814
106 -53.8084 107 -53.8710 108 -53.6722 109 -53.9973 110 -54.0660
111 -70.2755 112 -70.6262 113 -70.9130 114 -70.8758 115 -70.7020
116 -70.5747 117 -70.6099 118 -70.7027 119 -71.2035 120 -70.8089
121 -77.2638 122 -75.8436 123 -75.8132 124 -75.9501 125 -76.0057
126 -76.8693 127 -76.1037 128 -76.1943 129 -76.1470 130 -76.1584
131 -77.3039 132 -76.1000 133 -75.9489 134 -75.5373 135 -75.7688
136 -77.1991 137 -75.8628 138 -76.0273 139 -76.0179 140 -75.8868
141 -77.1503 142 -76.7002 143 -76.4522 144 -76.0768 145 -75.9980
146 -37.9625 147 -38.1191 148 -37.6268 149 -37.6398 150 -37.7582
151 -37.7669 152 -37.4816 153 -37.5178 154 -37.7579 155 -37.6560
156 -38.4148 157 -38.2219 158 -37.2924 159 -37.4183 160 -36.9680
161 -37.2956 162 -37.3385 163 -37.4338 164 -37.5845 165 -37.4491
166 -38.2975 167 -38.1253 168 -37.2512 169 -37.7285 170 -37.4180
171 -37.4432 172 -37.6324 173 -37.7311 174 -38.0393 175 -37.8633
176 -38.1815 177 -38.2734 178 -37.2777 179 -37.6897 180 -37.3823
181 -37.2103 182 -37.8858 183 -38.1233 184 -38.2013 185 -37.7502
186 -38.3408 187 -38.3770 188 -37.7129 189 -37.7557 190 -37.6054
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3811.20013 114.03553 -2887.93413 -170.46654 2274.01778 1137.64168
Hartree 6019.88881 9685.30060 6568.82879 -302.08411 1164.46535 216.83485
E(xc) -2772.60365 -2774.36714 -2771.90001 1.03262 5.80394 4.92913
Local -10842.44061-18521.89764-12365.57317 500.01332 -3367.02609 -1274.20519
n-local -1259.73540 -1258.68355 -1258.02826 -8.22624 0.12522 -5.25308
augment 137.10995 139.34114 140.83702 -0.37158 2.27688 0.25092
Kinetic 11612.71197 11703.71374 11658.90003 -17.87585 -81.49594 -75.71187
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4546798 -16.7429335 -19.0553363 2.0216183 -1.8328588 4.4864421
in kB -13.3402178 -10.9194757 -12.4275882 1.3184674 -1.1953614 2.9259864
external PRESSURE = -12.2290939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.652E+02 0.181E+02 0.125E+02 -.694E+02 -.202E+02 -.163E+02 0.417E+01 0.218E+01 0.376E+01 -.959E-04 -.224E-03 -.320E-04
0.653E+02 0.123E+02 -.882E+01 -.709E+02 -.125E+02 0.104E+02 0.556E+01 0.232E+00 -.155E+01 -.213E-03 -.260E-03 0.495E-03
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0.122E+02 -.733E+01 0.423E+02 -.115E+02 0.765E+01 -.482E+02 -.693E+00 -.317E+00 0.589E+01 0.267E-03 0.109E-04 0.834E-04
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0.556E+02 0.268E+01 0.318E+02 -.611E+02 -.454E+01 -.362E+02 0.554E+01 0.185E+01 0.436E+01 0.640E-04 0.281E-03 -.967E-04
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-----------------------------------------------------------------------------------------------
0.930E+01 0.432E+01 0.602E+02 -.139E-11 0.102E-11 0.171E-12 -.932E+01 -.439E+01 -.602E+02 0.398E-02 0.164E-01 0.294E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61156 5.98533 11.93606 0.003300 -0.020229 0.012247
0.30251 6.68615 12.54144 -0.002003 -0.003648 -0.001992
0.39269 7.95941 11.96017 0.002043 -0.003105 0.003100
12.78714 8.07230 10.92463 0.002107 0.029249 -0.014456
1.31511 8.90361 12.39705 -0.001827 -0.005722 -0.000456
2.12211 8.49077 13.45113 -0.004173 0.001051 -0.002011
2.04357 7.20954 0.47772 -0.003239 -0.007902 0.003295
1.13815 6.25540 0.02875 -0.002694 0.002896 0.000570
2.88613 7.18245 1.70079 0.001408 0.011634 0.005323
3.01131 9.32333 0.75811 0.003449 0.006025 0.011641
3.64925 9.07899 3.12993 0.001027 0.008643 0.003016
4.58706 10.10037 3.26946 -0.000261 -0.001654 -0.001727
4.67972 10.81114 4.46760 -0.013786 -0.006325 0.007976
3.82750 10.47895 5.51898 0.000870 0.004033 -0.005795
2.89451 9.44229 5.38742 -0.000571 0.010082 0.007865
2.80472 8.74315 4.19778 0.003021 -0.000956 -0.008864
4.47285 12.27771 7.04544 -0.000552 0.001285 0.004194
5.86090 12.38057 7.08200 0.001563 -0.003241 0.003782
6.44031 0.03465 7.66751 0.003239 -0.001661 -0.005657
5.62828 1.03866 8.19717 0.003494 -0.003357 0.008555
4.23594 0.94254 8.11745 -0.004068 0.008128 -0.000161
3.66331 13.29556 7.53770 -0.003799 -0.000845 0.001537
7.17414 2.05895 9.90576 -0.008795 0.010734 0.007221
7.29560 3.43060 10.47311 -0.002636 -0.003467 0.001903
6.34342 4.24706 9.85467 -0.001353 -0.009089 -0.007082
5.66033 3.44942 8.81309 0.007859 0.004810 0.009282
6.14392 5.58012 10.20111 0.007787 0.001144 0.004107
7.01563 6.06236 11.16963 0.000690 0.008736 -0.002259
7.98825 5.25351 11.76299 -0.000531 0.014440 0.003464
8.15241 3.90686 11.45945 -0.003932 0.000093 -0.002008
8.84240 6.10680 12.61686 0.002619 0.001539 -0.000734
7.21276 7.45680 11.65014 0.010906 -0.003187 -0.004140
9.27174 8.56451 12.61066 -0.004495 -0.013122 -0.005418
10.26250 8.50548 0.05917 0.000933 0.009047 0.002237
11.25169 9.47891 0.10343 -0.003464 -0.001633 -0.002224
11.23286 10.53480 12.73372 0.013376 0.006817 0.000585
10.21135 10.63713 11.78952 -0.000836 -0.002321 -0.003571
9.23309 9.65031 11.72120 0.006612 0.002512 0.001705
12.58093 11.97466 0.46185 0.013802 -0.006070 -0.012486
0.44915 12.10513 0.84135 -0.003863 -0.001472 0.005205
0.76441 12.50327 2.14666 -0.006574 -0.007333 -0.017478
13.20178 12.80317 3.03545 0.013434 0.005102 -0.007177
11.86927 12.77868 2.60180 -0.010818 0.001971 0.011538
11.55310 12.35081 1.32872 -0.002455 -0.008896 -0.018835
12.54507 12.32579 5.32883 0.002961 0.003256 0.006883
12.60315 13.03860 6.60999 -0.005191 -0.003143 -0.001437
0.18968 0.48411 6.54494 0.003503 0.000965 0.005504
0.67231 0.53459 5.12008 -0.000346 -0.005216 -0.001750
0.61262 1.17120 7.68016 -0.005190 -0.005773 0.002610
13.31483 0.96662 8.83025 0.007523 0.004497 -0.013534
12.14923 0.20571 8.80577 0.003798 -0.000765 -0.002964
11.78035 12.89726 7.71582 0.000555 -0.004655 -0.009299
11.45603 0.30869 10.10136 0.000995 0.005374 0.008680
0.04710 1.49172 10.24482 -0.009859 -0.001860 0.006026
11.92026 1.47197 12.26143 -0.009239 -0.003737 -0.002311
10.56988 1.48270 12.65888 -0.001785 0.007265 -0.000420
10.20186 1.92928 0.38936 -0.000374 0.003934 -0.004813
11.17156 2.39524 1.27832 0.008644 0.007580 0.009327
12.51796 2.35850 0.90661 -0.006474 0.001744 -0.003618
12.89333 1.88989 13.18833 0.006504 0.002427 0.003746
9.77855 3.38833 3.04866 0.001723 0.001072 -0.003848
8.82242 4.03724 2.25955 -0.001453 -0.001709 -0.003496
7.76287 4.71912 2.86593 -0.006021 0.000039 -0.011526
7.64497 4.75544 4.25385 -0.002605 0.004620 0.019732
8.59755 4.09032 5.03991 -0.006806 0.002448 -0.005981
9.65223 3.40708 4.44634 -0.001873 0.002185 0.017262
5.41117 5.37370 5.43298 -0.011430 -0.021374 -0.006807
5.13385 6.51374 6.38275 -0.002026 -0.002048 -0.003798
6.24231 7.36888 6.37367 0.005547 0.005662 -0.003048
7.18626 6.88242 5.34357 0.002193 0.007737 0.007334
6.38676 8.45000 7.24061 -0.001450 -0.006511 -0.005925
5.31740 8.65666 8.10059 0.001015 0.002059 -0.003442
4.16422 7.87011 8.06149 -0.004323 0.000259 -0.000241
4.04035 6.76674 7.21288 -0.001502 0.004791 0.004432
3.16345 8.49179 8.97740 -0.000428 -0.008950 -0.011190
5.11882 9.75671 9.07531 0.005071 0.012088 0.003601
3.05652 10.78159 10.05318 0.002819 -0.000337 0.000989
1.69246 10.93685 9.78343 -0.006405 0.000630 -0.002234
1.02461 12.10714 10.13556 -0.000760 -0.002267 0.001321
1.72925 13.18613 10.67700 0.004460 -0.005014 0.002702
3.05913 12.98751 11.06426 -0.000186 -0.003327 0.001184
3.71553 11.78975 10.77876 -0.005743 0.006986 -0.000592
1.50347 3.63736 10.08695 -0.040813 -0.006960 -0.024055
0.09964 3.06688 10.24770 0.007497 0.001792 -0.011231
12.57244 3.59684 9.26244 0.002086 -0.002143 0.006920
12.96830 4.30916 8.18192 0.015926 0.000922 -0.006220
0.90641 4.52880 7.89851 -0.005605 -0.008680 0.009226
1.86504 4.18150 8.78691 0.015794 -0.008423 -0.004810
11.08590 5.88180 7.97382 -0.019467 -0.012556 0.044760
10.87328 7.00272 7.05363 0.006366 -0.006945 -0.012110
11.51440 6.71175 5.84038 0.001941 -0.001799 0.000668
12.30007 5.46643 6.02974 0.016063 -0.014946 -0.015242
11.38740 7.53210 4.72179 -0.003030 -0.002504 0.010079
10.63066 8.68025 4.93343 -0.004646 0.000839 0.008293
10.10895 9.01659 6.18481 -0.001847 -0.004187 0.000737
10.18771 8.18510 7.28964 0.006221 0.002829 0.001487
9.33072 10.26322 6.05737 0.006891 -0.004652 -0.016079
10.09755 9.66180 3.95229 0.004558 -0.001860 0.008835
8.61369 11.69143 4.17064 0.000225 0.004568 0.013692
7.82395 11.57923 3.02237 -0.004330 -0.003911 -0.007442
7.03481 12.65156 2.60502 -0.011472 0.006119 -0.009041
7.03701 0.36924 3.35016 -0.000038 0.001548 0.005291
7.86988 0.49434 4.46792 0.005940 0.000423 0.009865
8.65845 12.90299 4.87348 -0.005639 -0.000387 -0.008316
5.58939 1.72863 1.95164 -0.002978 0.004698 0.017944
4.40377 2.46077 2.06143 0.002495 -0.001184 0.004107
3.75630 2.87051 0.89917 -0.006026 -0.000023 -0.006909
4.27330 2.54559 13.17937 0.000342 0.001361 0.010523
5.45645 1.81198 13.09431 -0.007203 -0.001982 -0.019075
6.13407 1.40993 0.70617 0.005416 -0.007557 0.005554
12.07590 6.87601 11.01633 0.007693 0.001786 0.011200
3.38584 8.50122 1.85690 -0.007002 -0.000729 -0.002224
6.18643 2.14717 8.88994 0.004147 0.000852 0.003499
8.41159 7.44543 12.40847 0.007806 -0.000283 -0.001456
13.37988 13.01907 4.43365 -0.007732 -0.002278 0.009263
12.28009 1.05459 10.94467 -0.012633 0.002107 0.008075
6.72297 5.62868 4.92464 0.000606 -0.012546 -0.013229
3.76271 9.66055 9.51379 0.001721 -0.007841 -0.010752
12.04930 5.04180 7.37925 -0.005392 -0.002054 -0.001058
9.30581 10.57290 4.69378 -0.016155 0.017288 -0.006114
3.79380 11.10361 6.74082 -0.001910 0.005050 0.008155
12.18774 4.86202 12.17796 0.009453 0.011784 0.002931
12.54402 8.97811 10.13913 0.007384 -0.017947 0.015142
3.08028 6.25534 2.47204 -0.002228 -0.007169 -0.000603
3.31891 10.49647 0.61701 0.000861 -0.008821 -0.003614
12.26099 11.48079 12.74155 0.001701 0.000039 -0.000114
7.74912 1.04236 10.25422 -0.002114 -0.001963 0.005955
4.81193 3.82634 8.01614 -0.002126 0.006930 -0.007787
9.75702 5.74396 13.33917 0.004374 0.001541 -0.001754
6.50541 8.42918 11.43311 0.005804 0.003334 -0.012349
10.92279 2.77344 2.59066 0.002970 -0.001270 0.000166
11.93018 11.29546 5.08789 0.002836 -0.001071 -0.002203
1.50643 1.26471 4.61716 0.005606 0.003664 0.006243
10.34842 13.31157 10.35237 -0.000924 0.004032 -0.000581
2.27430 3.70123 11.05035 0.033996 -0.006412 0.027738
1.23070 1.00526 10.88263 0.002901 0.001447 0.002141
4.71223 4.42531 5.14143 0.011389 0.019878 0.007573
8.17843 7.44546 4.90157 -0.003452 -0.001510 0.004468
2.02735 8.08764 9.19649 -0.001967 -0.005356 -0.001389
5.92930 10.60001 9.41267 -0.013620 -0.017120 -0.012664
6.21302 1.44300 3.15326 0.004317 0.007244 -0.004274
10.53972 5.68177 9.05799 0.006290 0.002273 -0.022872
13.04488 4.89751 5.25067 -0.014895 0.007918 0.015090
8.77439 10.88271 6.96076 -0.001259 0.000856 0.005342
10.24209 9.67919 2.74484 -0.003903 -0.002729 -0.003764
1.35981 9.90958 11.98529 0.001846 0.001899 -0.000270
1.04032 5.27035 0.48611 0.000294 0.004500 0.002006
5.22017 10.36895 2.42657 0.005307 0.002169 0.003089
5.39194 11.62856 4.56210 0.006852 0.004737 -0.001904
2.21948 9.22672 6.21609 -0.003176 0.000555 0.000961
2.06060 7.95483 4.08440 0.003132 0.008657 0.001398
6.50531 11.57727 6.73156 0.000731 0.006261 0.005388
7.52353 0.09005 7.76174 0.005770 0.002271 -0.000955
3.61061 1.72034 8.54959 -0.000360 0.002521 -0.000149
2.58553 13.15202 7.52757 0.011946 0.002146 0.002661
5.38795 6.20151 9.72381 0.001567 0.002495 -0.007714
8.92538 3.29644 11.92589 0.003171 -0.002903 0.009344
10.27640 7.69495 0.77941 -0.003529 -0.002873 0.007942
12.01684 9.43293 0.87670 0.001781 0.004010 0.001763
10.17534 11.48602 11.10932 0.011859 -0.002965 0.000714
8.44203 9.73734 10.97747 0.001075 0.000591 -0.007723
1.24748 11.84385 0.14666 0.002958 0.004129 0.004639
1.80523 12.53682 2.46966 0.007577 -0.002919 -0.004212
11.07001 13.07001 3.28280 0.001547 0.003235 -0.004249
10.51433 12.27982 1.00863 0.007372 0.007512 0.003086
1.47894 1.83041 7.64953 0.000327 -0.003967 -0.000071
10.91585 12.23138 7.74770 0.002709 0.003930 -0.004501
9.80441 1.10849 11.98172 -0.005531 -0.000046 -0.003674
9.15351 1.89078 0.68409 -0.003668 0.000098 -0.007502
13.27539 2.67424 1.62583 0.001687 0.002198 -0.001536
0.48134 1.85192 12.93449 -0.008653 -0.001747 0.009028
8.94087 4.07775 1.18001 -0.000452 -0.001174 -0.000753
7.04163 5.25870 2.25018 -0.003455 -0.005439 -0.001313
8.51950 4.13241 6.12884 -0.004061 0.001430 -0.004281
10.40808 2.90108 5.04999 -0.012866 0.009400 -0.013246
7.25978 9.10230 7.24924 -0.003016 0.000497 -0.001873
3.14492 6.14957 7.19560 -0.001767 -0.008028 -0.004890
1.11633 10.13620 9.32692 -0.001424 -0.001505 -0.003081
13.42613 12.13278 9.97348 -0.000494 -0.003854 0.000251
3.58941 0.31828 11.58019 -0.006804 -0.009431 -0.005123
4.75547 11.66980 11.07036 -0.003833 -0.001612 -0.002476
13.24373 3.36815 11.25864 0.004410 0.001790 -0.002311
11.51582 3.43227 9.46896 -0.002082 0.001317 0.007844
1.17712 5.00477 6.95622 0.000302 0.007531 -0.016191
2.91818 4.39289 8.60363 -0.011817 -0.005100 -0.005225
11.81809 7.27620 3.75328 -0.001327 0.003129 -0.004197
9.73597 8.43420 8.25005 0.002147 -0.002426 0.007512
7.80099 10.63939 2.47111 0.001553 0.004022 0.002176
6.38306 12.53577 1.73970 0.011266 0.004875 0.012972
7.85460 1.43173 5.02151 -0.001042 -0.017748 -0.013367
9.28316 12.99641 5.75919 0.005049 0.001694 0.006002
4.02217 2.71211 3.05171 0.000056 0.004727 0.013673
2.83857 3.45545 0.97971 0.004488 0.001782 0.006961
5.86963 1.53351 12.12465 -0.000056 -0.003041 -0.002796
7.06995 0.85889 0.62578 0.002413 -0.005373 -0.004558
11.29778 6.62176 10.39952 -0.011102 -0.007492 -0.005900
3.75045 2.86827 12.28145 -0.012542 0.002549 -0.009873
-----------------------------------------------------------------------------------
total drift: -0.020967 -0.048259 0.025855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6242733998 eV
energy without entropy= -1428.6735866751 energy(sigma->0) = -1428.64071116
d Force = 0.3584823E-04[ 0.264E-04, 0.452E-04] d Energy = 0.4463363E-04-0.879E-05
d Force =-0.4465856E+00[-0.447E+00,-0.447E+00] d Ewald =-0.4465855E+00-0.116E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1464881E-03 (-0.1590413E-01)
number of electron 692.0000075 magnetization
augmentation part 29.5090603 magnetization
free energy = -0.142862442141E+04 energy without entropy= -0.142867370750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2734310E-03 (-0.3420821E-03)
number of electron 692.0000075 magnetization
augmentation part 29.5088665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
0.9738
free energy = -0.142862469484E+04 energy without entropy= -0.142867395251E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1956611E-04 (-0.8815140E-05)
number of electron 692.0000075 magnetization
augmentation part 29.5088267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
1.0068 1.9558
free energy = -0.142862467527E+04 energy without entropy= -0.142867392828E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.6814953E-06 (-0.3819919E-05)
number of electron 692.0000075 magnetization
augmentation part 29.5088267 magnetization
free energy = -0.142862467459E+04 energy without entropy= -0.142867389901E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1520 2 -55.2429 3 -55.2602 4 -57.1718 5 -55.1072
6 -55.3108 7 -55.3264 8 -55.2110 9 -57.2489 10 -57.2708
11 -55.3595 12 -54.4426 13 -54.3247 14 -55.8740 15 -54.3759
16 -54.4940 17 -55.6871 18 -54.2637 19 -54.3663 20 -55.4095
21 -54.4202 22 -54.2581 23 -57.4298 24 -55.5408 25 -55.5384
26 -57.4736 27 -55.4418 28 -55.5473 29 -55.5119 30 -55.3598
31 -57.4069 32 -57.4561 33 -55.3291 34 -54.1331 35 -54.0840
36 -55.4461 37 -53.8939 38 -54.1565 39 -55.5852 40 -54.1519
41 -54.3208 42 -55.2693 43 -54.2805 44 -54.1415 45 -57.3191
46 -55.3455 47 -55.4282 48 -57.3141 49 -55.2952 50 -55.4978
51 -55.2663 52 -55.2122 53 -56.9544 54 -57.5117 55 -55.3833
56 -54.2146 57 -54.3049 58 -55.7121 59 -54.1874 60 -54.2855
61 -55.9941 62 -54.4001 63 -54.5737 64 -55.4201 65 -54.6782
66 -54.5192 67 -57.2350 68 -55.4060 69 -55.4043 70 -57.2941
71 -55.2435 72 -55.3475 73 -55.3952 74 -55.3267 75 -57.3337
76 -57.1808 77 -55.3207 78 -54.1830 79 -54.2371 80 -55.7625
81 -54.1508 82 -54.2005 83 -56.4645 84 -55.0487 85 -55.0443
86 -56.0568 87 -55.1951 88 -54.6339 89 -57.8825 90 -55.6145
91 -55.6193 92 -57.7304 93 -55.4273 94 -55.4559 95 -55.4353
96 -55.4146 97 -57.3595 98 -57.3075 99 -55.4616 100 -54.5570
101 -54.4472 102 -55.8812 103 -54.3295 104 -54.5331 105 -55.4813
106 -53.8076 107 -53.8702 108 -53.6713 109 -53.9966 110 -54.0652
111 -70.2744 112 -70.6279 113 -70.9124 114 -70.8768 115 -70.7023
116 -70.5764 117 -70.6081 118 -70.7017 119 -71.2014 120 -70.8089
121 -77.2642 122 -75.8434 123 -75.8167 124 -75.9498 125 -76.0066
126 -76.8700 127 -76.1019 128 -76.1936 129 -76.1469 130 -76.1580
131 -77.3050 132 -76.0995 133 -75.9492 134 -75.5368 135 -75.7642
136 -77.1997 137 -75.8644 138 -76.0270 139 -76.0167 140 -75.8886
141 -77.1514 142 -76.7038 143 -76.4541 144 -76.0752 145 -75.9982
146 -37.9611 147 -38.1177 148 -37.6270 149 -37.6390 150 -37.7603
151 -37.7675 152 -37.4817 153 -37.5175 154 -37.7587 155 -37.6574
156 -38.4118 157 -38.2197 158 -37.2919 159 -37.4173 160 -36.9685
161 -37.2960 162 -37.3405 163 -37.4341 164 -37.5849 165 -37.4494
166 -38.2981 167 -38.1260 168 -37.2506 169 -37.7285 170 -37.4186
171 -37.4454 172 -37.6320 173 -37.7327 174 -38.0419 175 -37.8658
176 -38.1805 177 -38.2713 178 -37.2777 179 -37.6889 180 -37.3831
181 -37.2105 182 -37.8915 183 -38.1247 184 -38.1994 185 -37.7538
186 -38.3415 187 -38.3776 188 -37.7143 189 -37.7555 190 -37.6081
191 -37.8268 192 -36.9072 193 -37.0663 194 -37.3481 195 -37.5956
196 -39.8481 197 -36.8314
E-fermi : -0.4064 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9983 2.00000
2 -22.6747 2.00000
3 -22.6601 2.00000
4 -22.6268 2.00000
5 -22.6092 2.00000
6 -22.5756 2.00000
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211 -6.0042 2.00000
212 -5.9950 2.00000
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214 -5.9443 2.00000
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216 -5.9082 2.00000
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346 -0.5438 1.91075
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353 1.6006 -0.00000
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439 6.9372 0.00000
440 6.9951 0.00000
441 7.0006 0.00000
442 7.0277 0.00000
443 7.0766 0.00000
444 7.1303 0.00000
445 7.1399 0.00000
446 7.1752 0.00000
447 7.1915 0.00000
448 7.2244 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.451 -0.034 -0.314 -0.105 -0.004 -0.070
-4.359 2.233 0.285 0.054 0.240 0.067 0.003 0.045
-0.451 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035
-0.034 0.054 -0.198 1.401 0.209 -0.039 0.119 0.027
-0.314 0.240 0.247 0.209 1.524 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.91447 114.79695 -2887.16677 -169.53587 2274.09515 1137.42520
Hartree 6020.41467 9685.98844 6569.37702 -301.53908 1164.53730 216.74938
E(xc) -2772.62867 -2774.38998 -2771.92157 1.03416 5.80313 4.92946
Local -10843.23665-18523.26886-12366.86783 498.60013 -3367.15579 -1273.96316
n-local -1259.77427 -1258.72762 -1258.06411 -8.22488 0.12947 -5.24033
augment 137.11423 139.34159 140.84251 -0.37285 2.27722 0.25011
Kinetic 11612.91307 11703.83166 11659.00114 -17.93599 -81.47008 -75.72778
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2977080 -16.6134454 -18.9852257 2.0256188 -1.7836019 4.4228783
in kB -13.2378433 -10.8350256 -12.3818632 1.3210765 -1.1632369 2.8845311
external PRESSURE = -12.1515774 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.930E+01 0.431E+01 0.602E+02 -.137E-11 0.433E-12 -.654E-12 -.928E+01 -.434E+01 -.601E+02 -.334E-01 -.149E-01 -.263E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61162 5.98497 11.93631 0.013062 -0.003781 0.011421
0.30256 6.68593 12.54159 0.000984 -0.000407 -0.000179
0.39277 7.95923 11.96029 0.004088 -0.004316 0.004005
12.78723 8.07216 10.92469 0.008196 0.003827 0.007471
1.31523 8.90346 12.39714 -0.001137 -0.001776 -0.000904
2.12228 8.49076 13.45125 -0.003523 -0.001989 0.001844
2.04361 7.20950 0.47808 -0.002466 -0.000561 0.000329
1.13808 6.25541 0.02909 -0.000407 0.000696 0.003996
2.88611 7.18276 1.70132 -0.004502 0.002548 0.001174
3.01153 9.32353 0.75842 -0.005809 -0.004954 0.003690
3.64941 9.07945 3.13026 -0.001816 0.004104 -0.001146
4.58724 10.10068 3.26974 0.001777 0.001526 -0.001649
4.67957 10.81146 4.46799 -0.001353 -0.002712 -0.005523
3.82765 10.47927 5.51919 -0.001120 0.010982 0.006417
2.89440 9.44309 5.38786 0.000331 0.002965 -0.000632
2.80486 8.74398 4.19817 -0.002261 -0.005135 -0.007210
4.47307 12.27789 7.04582 0.001571 0.004136 0.002223
5.86118 12.38064 7.08222 -0.003588 -0.001900 0.003365
6.44038 0.03471 7.66769 0.006234 0.002168 -0.004296
5.62836 1.03870 8.19745 0.006626 -0.000122 0.011002
4.23608 0.94274 8.11764 -0.003878 0.005749 -0.001903
3.66340 13.29580 7.53790 0.004682 -0.002408 0.000698
7.17384 2.05907 9.90659 -0.005165 -0.003575 0.002956
7.29547 3.43057 10.47349 -0.001569 0.001285 0.004738
6.34355 4.24699 9.85458 0.002773 0.004029 0.003937
5.66067 3.44958 8.81334 -0.001712 -0.001687 -0.004685
6.14436 5.58024 10.20078 0.001717 0.007867 -0.000894
7.01601 6.06282 11.16931 0.000920 0.000011 -0.003294
7.98839 5.25388 11.76306 -0.005709 0.005052 -0.003198
8.15213 3.90692 11.45984 0.003725 0.003334 0.003544
8.84274 6.10703 12.61654 0.003003 0.001629 0.000650
7.21358 7.45721 11.64937 0.005012 0.001727 -0.003688
9.27230 8.56462 12.61043 -0.004172 -0.011025 -0.005051
10.26257 8.50569 0.05938 -0.001451 0.002619 0.004432
11.25182 9.47891 0.10398 0.001262 0.000424 -0.000902
11.23333 10.53456 12.73408 0.013940 0.009004 -0.000299
10.21220 10.63698 11.78952 0.003687 0.003001 -0.001113
9.23407 9.65038 11.72093 -0.001455 -0.002270 0.000119
12.58120 11.97461 0.46216 0.003536 -0.007400 -0.015570
0.44923 12.10497 0.84161 -0.005028 -0.000165 0.005537
0.76435 12.50320 2.14675 -0.004318 -0.005607 -0.011474
13.20181 12.80335 3.03550 0.007765 0.004437 -0.003442
11.86923 12.77895 2.60189 -0.008613 0.000024 0.008224
11.55316 12.35077 1.32880 -0.001099 -0.005605 -0.014742
12.54505 12.32579 5.32911 -0.000176 -0.001719 0.001091
12.60314 13.03845 6.61029 0.002923 -0.000268 -0.010299
0.18991 0.48388 6.54534 -0.000200 -0.004951 -0.005486
0.67246 0.53435 5.12033 -0.000415 -0.003520 -0.002120
0.61279 1.17099 7.68035 -0.001863 -0.001204 0.003004
13.31479 0.96662 8.83009 -0.003049 0.001696 0.001473
12.14903 0.20566 8.80556 0.008740 0.007308 0.009348
11.78013 12.89719 7.71570 -0.002489 -0.003397 -0.002304
11.45588 0.30892 10.10149 -0.001387 -0.002247 -0.008015
0.04675 1.49167 10.24501 -0.001206 -0.002430 0.000345
11.91995 1.47207 12.26123 -0.006616 -0.002501 0.007589
10.56961 1.48290 12.65851 -0.004830 0.005223 -0.003305
10.20153 1.92956 0.38884 0.000944 0.004352 -0.000345
11.17134 2.39547 1.27774 -0.004328 0.008527 0.016919
12.51762 2.35864 0.90646 -0.003624 0.004741 0.002351
12.89297 1.88990 13.18852 0.000340 -0.002124 -0.008761
9.77795 3.38861 3.04794 0.009942 -0.003368 0.002001
8.82186 4.03729 2.25880 0.002492 -0.002708 -0.007208
7.76259 4.71896 2.86548 -0.007509 -0.000451 0.002690
7.64508 4.75526 4.25368 -0.010594 0.009024 0.004989
8.59753 4.09029 5.03953 -0.005226 0.002119 -0.006355
9.65193 3.40725 4.44578 0.000853 0.001191 0.000303
5.41111 5.37334 5.43271 0.006721 0.001424 -0.000939
5.13379 6.51353 6.38224 0.001644 0.003731 0.000619
6.24229 7.36885 6.37331 0.000517 -0.002989 -0.005658
7.18642 6.88223 5.34347 0.000860 0.004811 0.003897
6.38642 8.44987 7.24026 0.005695 -0.001899 -0.005073
5.31717 8.65646 8.10028 -0.001267 -0.001568 -0.005061
4.16406 7.86973 8.06123 -0.000393 0.000318 -0.002996
4.04038 6.76651 7.21247 -0.007712 -0.002188 0.002791
3.16329 8.49118 8.97697 -0.003253 -0.002663 -0.005895
5.11850 9.75656 9.07477 -0.007556 -0.000543 0.000198
3.05616 10.78130 10.05290 0.004727 -0.001511 -0.000386
1.69208 10.93662 9.78312 -0.003790 -0.000243 -0.001561
1.02429 12.10692 10.13541 -0.003022 -0.003123 0.000975
1.72898 13.18576 10.67703 0.001003 -0.001217 0.001551
3.05890 12.98728 11.06405 -0.003259 -0.001023 0.000482
3.71516 11.78965 10.77844 -0.003714 -0.001374 -0.003817
1.50342 3.63681 10.08641 0.004295 0.000012 0.010018
0.09995 3.06733 10.24799 0.006100 -0.018000 -0.027032
12.57268 3.59683 9.26281 0.002527 0.006599 -0.002659
12.96833 4.30893 8.18187 0.018255 0.002987 -0.004846
0.90669 4.52847 7.89832 -0.015175 -0.004894 0.003424
1.86548 4.18076 8.78648 -0.004630 -0.008712 -0.005210
11.08575 5.88150 7.97425 0.000131 0.001609 -0.001682
10.87342 7.00266 7.05391 -0.001549 0.002986 -0.011743
11.51424 6.71163 5.84044 0.000721 0.003220 -0.000476
12.29989 5.46625 6.02948 0.000627 -0.003642 0.004757
11.38731 7.53210 4.72181 -0.008228 0.001656 0.017255
10.63053 8.68034 4.93373 -0.002279 -0.004446 0.008022
10.10873 9.01671 6.18513 0.003317 -0.009444 0.000394
10.18772 8.18532 7.29012 0.013932 -0.008657 -0.007773
9.33058 10.26324 6.05756 0.000329 0.001198 -0.011227
10.09734 9.66169 3.95264 0.000839 0.004250 -0.001937
8.61358 11.69133 4.17089 -0.005581 0.002870 0.002790
7.82391 11.57926 3.02250 -0.006251 0.002734 -0.006776
7.03477 12.65163 2.60510 -0.008688 0.004797 -0.007626
7.03716 0.36927 3.35039 0.002375 -0.001899 0.003353
7.87023 0.49408 4.46833 -0.005013 -0.000208 -0.006099
8.65859 12.90264 4.87357 -0.006332 0.006543 -0.004773
5.58944 1.72892 1.95186 0.006459 -0.004842 0.008906
4.40418 2.46098 2.06197 -0.010058 0.006579 -0.010043
3.75642 2.87057 0.89956 0.008532 -0.009822 -0.006871
4.27296 2.54541 13.17950 0.000230 0.003566 0.013326
5.45608 1.81177 13.09411 -0.008094 -0.001293 -0.004441
6.13378 1.41001 0.70631 -0.000124 -0.004754 -0.009745
12.07599 6.87560 11.01672 0.002340 0.008891 0.001233
3.38559 8.50146 1.85719 0.000841 0.002643 0.009841
6.18648 2.14718 8.89052 0.000881 0.000923 -0.001236
8.41219 7.44568 12.40795 0.005782 0.000090 0.000050
13.37967 13.01911 4.43382 -0.002907 -0.000052 0.009916
12.27969 1.05464 10.94469 -0.001681 0.007222 0.005724
6.72304 5.62836 4.92438 0.002173 -0.003414 -0.008634
3.76248 9.66017 9.51331 -0.004803 -0.004014 -0.006676
12.04917 5.04179 7.37914 0.002846 -0.014538 0.008303
9.30525 10.57299 4.69399 -0.000872 -0.000779 -0.003710
3.79421 11.10399 6.74105 -0.007228 -0.000804 0.008135
12.18814 4.86183 12.17826 0.000508 -0.006612 0.005821
12.54427 8.97766 10.13950 -0.000828 0.003316 -0.005408
3.07994 6.25550 2.47257 0.000526 -0.002122 -0.001800
3.31913 10.49654 0.61722 0.003261 -0.001031 -0.004146
12.26123 11.48061 12.74194 0.004822 0.001367 -0.002594
7.74851 1.04222 10.25515 -0.001193 0.003456 0.004326
4.81257 3.82645 8.01587 0.001226 0.004924 -0.001151
9.75741 5.74397 13.33866 0.004582 0.002941 0.001479
6.50640 8.42968 11.43171 0.007873 -0.000589 -0.006102
10.92238 2.77399 2.58995 0.003646 -0.002792 0.002428
11.93012 11.29543 5.08805 0.004465 0.002793 -0.000947
1.50663 1.26441 4.61733 0.002754 0.002198 0.007531
10.34826 13.31166 10.35212 -0.002823 0.003382 0.003110
2.27541 3.70032 11.04989 -0.000473 -0.006280 -0.006967
1.23036 1.00488 10.88292 -0.000420 0.003592 0.000136
4.71248 4.42518 5.14138 -0.007615 -0.004350 -0.000248
8.17866 7.44532 4.90159 -0.006894 -0.004234 0.005188
2.02719 8.08701 9.19616 -0.000777 -0.003778 -0.001107
5.92863 10.59988 9.41185 0.002789 -0.002107 -0.004184
6.21335 1.44297 3.15289 0.009380 0.009839 0.013775
10.53979 5.68154 9.05780 -0.011897 -0.005678 0.015662
13.04439 4.89736 5.25064 0.000759 -0.002680 -0.001222
8.77420 10.88269 6.96108 0.001288 -0.000484 0.002191
10.24175 9.67906 2.74504 -0.003730 -0.002983 0.007442
1.36001 9.90963 11.98548 0.000871 -0.002887 0.000387
1.04005 5.27046 0.48683 0.000688 0.006644 0.000051
5.22054 10.36923 2.42688 0.003512 0.002057 0.005393
5.39185 11.62900 4.56192 0.004921 0.002904 0.000802
2.21912 9.22773 6.21622 -0.004838 -0.000421 0.004188
2.06058 7.95588 4.08485 0.002030 0.006959 0.000244
6.50558 11.57739 6.73171 0.000756 0.005717 0.005027
7.52359 0.09036 7.76170 0.006716 0.002068 -0.000310
3.61072 1.72043 8.54962 -0.002210 0.006336 0.002053
2.58578 13.15227 7.52762 0.007052 0.001388 0.002453
5.38850 6.20186 9.72293 0.008020 -0.003366 -0.003188
8.92516 3.29644 11.92669 -0.003001 0.001231 0.005249
10.27593 7.69529 0.77987 -0.003293 -0.002159 0.006600
12.01667 9.43311 0.87768 -0.000219 0.003697 -0.000567
10.17666 11.48608 11.10959 0.010645 -0.002999 -0.000802
8.44326 9.73740 10.97699 -0.000207 0.000554 -0.008727
1.24748 11.84351 0.14719 0.007447 0.002720 0.000049
1.80513 12.53650 2.46967 0.009888 -0.002351 -0.002625
11.06987 13.07031 3.28270 0.001571 0.003617 -0.003004
10.51431 12.27991 1.00889 0.008550 0.006608 0.001252
1.47903 1.83024 7.64995 0.001447 -0.003752 -0.001284
10.91537 12.23174 7.74736 0.001701 0.001856 -0.004285
9.80399 1.10866 11.98149 -0.003845 0.000253 -0.004390
9.15309 1.89128 0.68332 -0.002723 -0.000148 -0.006352
13.27484 2.67478 1.62574 0.001788 0.000822 -0.002011
0.48079 1.85164 12.93512 0.000243 -0.001992 0.004883
8.94034 4.07776 1.17916 -0.001285 -0.000983 0.002504
7.04133 5.25838 2.25007 -0.009719 -0.000730 -0.005258
8.51965 4.13239 6.12819 -0.004711 0.001722 0.004896
10.40798 2.90138 5.04869 -0.006154 0.004649 -0.006276
7.25942 9.10233 7.24891 -0.004924 -0.001082 -0.001797
3.14493 6.14902 7.19509 0.003095 -0.003824 -0.004337
1.11593 10.13613 9.32636 -0.001118 -0.001915 -0.002855
13.42575 12.13264 9.97309 0.002335 -0.003535 0.001268
3.58920 0.31817 11.57964 -0.005657 -0.008400 -0.003585
4.75515 11.66976 11.06980 -0.002698 -0.001933 -0.002152
13.24460 3.36810 11.25861 -0.001282 0.007512 0.013427
11.51621 3.43231 9.46956 -0.005496 0.000786 0.008382
1.17682 5.00500 6.95586 0.001009 0.003197 -0.008997
2.91816 4.39212 8.60281 0.000985 -0.003810 -0.004359
11.81780 7.27627 3.75321 -0.001043 0.002969 -0.004300
9.73625 8.43435 8.25058 0.000613 -0.001668 0.009487
7.80110 10.63976 2.47107 0.001287 -0.002687 -0.000513
6.38305 12.53601 1.73964 0.013217 0.005031 0.015233
7.85492 1.43127 5.02165 0.000034 -0.009283 -0.007363
9.28341 12.99593 5.75902 0.008119 0.002243 0.011082
4.02272 2.71257 3.05204 -0.002024 0.005815 0.019342
2.83911 3.45533 0.98027 -0.007687 0.009545 0.007618
5.86888 1.53303 12.12445 0.001799 -0.003886 -0.003839
7.06935 0.85887 0.62526 0.007626 -0.008114 -0.001567
11.29786 6.62137 10.39984 -0.009201 -0.007139 -0.003743
3.74991 2.86812 12.28164 -0.012559 0.001935 -0.007838
-----------------------------------------------------------------------------------
total drift: -0.017954 -0.041438 0.048399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6246745926 eV
energy without entropy= -1428.6738990083 energy(sigma->0) = -1428.64108273
d Force = 0.3722566E-03[ 0.145E-03, 0.599E-03] d Energy = 0.4011928E-03-0.289E-04
d Force =-0.1814434E+01[-0.181E+01,-0.181E+01] d Ewald =-0.1814434E+01-0.138E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000401 1 .order -0.000372 -0.000599 -0.000145
(g-gl).g = 0.171E-02 g.g = 0.160E-02 gl.gl = 0.162E-02
g(Force) = 0.160E-02 g(Stress)= 0.000E+00 ortho = 0.238E-03
gamma = 1.05391
trial = 0.32427
opt step = 0.42798 (harmonic = 0.42798) maximal distance =0.00175106
next E = -1428.624669 (d E = -0.00040)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1625803E-04 (-0.1647839E-02)
number of electron 692.0000075 magnetization
augmentation part 29.5092863 magnetization
free energy = -0.142862469153E+04 energy without entropy= -0.142867390771E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2991849E-04 (-0.3633066E-04)
number of electron 692.0000075 magnetization
augmentation part 29.5091633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
0.9732
free energy = -0.142862472145E+04 energy without entropy= -0.142867392000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.1861539E-05 (-0.7708302E-06)
number of electron 692.0000075 magnetization
augmentation part 29.5091633 magnetization
free energy = -0.142862471959E+04 energy without entropy= -0.142867391662E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1526 2 -55.2427 3 -55.2599 4 -57.1720 5 -55.1068
6 -55.3104 7 -55.3260 8 -55.2109 9 -57.2489 10 -57.2712
11 -55.3602 12 -54.4433 13 -54.3252 14 -55.8745 15 -54.3764
16 -54.4941 17 -55.6873 18 -54.2638 19 -54.3663 20 -55.4094
21 -54.4202 22 -54.2581 23 -57.4297 24 -55.5409 25 -55.5385
26 -57.4733 27 -55.4416 28 -55.5470 29 -55.5117 30 -55.3598
31 -57.4070 32 -57.4559 33 -55.3288 34 -54.1334 35 -54.0843
36 -55.4459 37 -53.8937 38 -54.1562 39 -55.5850 40 -54.1519
41 -54.3208 42 -55.2690 43 -54.2806 44 -54.1414 45 -57.3189
46 -55.3457 47 -55.4283 48 -57.3137 49 -55.2952 50 -55.4977
51 -55.2662 52 -55.2125 53 -56.9545 54 -57.5114 55 -55.3835
56 -54.2150 57 -54.3052 58 -55.7122 59 -54.1874 60 -54.2854
61 -55.9941 62 -54.4010 63 -54.5742 64 -55.4203 65 -54.6780
66 -54.5187 67 -57.2356 68 -55.4060 69 -55.4043 70 -57.2939
71 -55.2432 72 -55.3474 73 -55.3954 74 -55.3269 75 -57.3340
76 -57.1806 77 -55.3205 78 -54.1834 79 -54.2374 80 -55.7624
81 -54.1506 82 -54.2002 83 -56.4637 84 -55.0494 85 -55.0438
86 -56.0566 87 -55.1953 88 -54.6340 89 -57.8833 90 -55.6142
91 -55.6190 92 -57.7308 93 -55.4271 94 -55.4557 95 -55.4353
96 -55.4147 97 -57.3595 98 -57.3069 99 -55.4619 100 -54.5570
101 -54.4473 102 -55.8816 103 -54.3299 104 -54.5333 105 -55.4817
106 -53.8079 107 -53.8700 108 -53.6712 109 -53.9965 110 -54.0648
111 -70.2739 112 -70.6287 113 -70.9119 114 -70.8769 115 -70.7020
116 -70.5780 117 -70.6076 118 -70.7008 119 -71.2005 120 -70.8091
121 -77.2640 122 -75.8440 123 -75.8171 124 -75.9498 125 -76.0072
126 -76.8688 127 -76.1019 128 -76.1928 129 -76.1471 130 -76.1577
131 -77.3026 132 -76.0992 133 -75.9488 134 -75.5370 135 -75.7630
136 -77.1979 137 -75.8654 138 -76.0272 139 -76.0175 140 -75.8876
141 -77.1513 142 -76.7053 143 -76.4545 144 -76.0754 145 -75.9978
146 -37.9605 147 -38.1174 148 -37.6272 149 -37.6391 150 -37.7612
151 -37.7674 152 -37.4818 153 -37.5175 154 -37.7590 155 -37.6578
156 -38.4108 157 -38.2190 158 -37.2917 159 -37.4173 160 -36.9684
161 -37.2957 162 -37.3410 163 -37.4343 164 -37.5851 165 -37.4492
166 -38.2982 167 -38.1264 168 -37.2506 169 -37.7286 170 -37.4184
171 -37.4458 172 -37.6323 173 -37.7335 174 -38.0423 175 -37.8662
176 -38.1799 177 -38.2707 178 -37.2782 179 -37.6890 180 -37.3832
181 -37.2103 182 -37.8935 183 -38.1249 184 -38.1989 185 -37.7551
186 -38.3416 187 -38.3782 188 -37.7147 189 -37.7553 190 -37.6090
191 -37.8273 192 -36.9081 193 -37.0672 194 -37.3483 195 -37.5956
196 -39.8479 197 -36.8309
E-fermi : -0.4062 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0004 2.00000
2 -22.6735 2.00000
3 -22.6604 2.00000
4 -22.6263 2.00000
5 -22.6080 2.00000
6 -22.5762 2.00000
7 -22.5754 2.00000
8 -22.5424 2.00000
9 -22.4749 2.00000
10 -22.4487 2.00000
11 -22.4036 2.00000
12 -22.4012 2.00000
13 -22.3531 2.00000
14 -22.2857 2.00000
15 -22.2283 2.00000
16 -22.1026 2.00000
17 -22.0870 2.00000
18 -21.9854 2.00000
19 -21.9363 2.00000
20 -21.8987 2.00000
21 -21.8843 2.00000
22 -21.8709 2.00000
23 -21.8003 2.00000
24 -21.7431 2.00000
25 -21.4946 2.00000
26 -20.2844 2.00000
27 -19.9506 2.00000
28 -19.8865 2.00000
29 -19.8826 2.00000
30 -19.7766 2.00000
31 -19.7365 2.00000
32 -19.7343 2.00000
33 -19.6939 2.00000
34 -19.6501 2.00000
35 -19.3860 2.00000
36 -18.1699 2.00000
37 -18.1022 2.00000
38 -17.9781 2.00000
39 -17.9318 2.00000
40 -17.7520 2.00000
41 -17.2886 2.00000
42 -17.1340 2.00000
43 -17.1181 2.00000
44 -16.9816 2.00000
45 -16.9073 2.00000
46 -16.8481 2.00000
47 -16.7672 2.00000
48 -16.6903 2.00000
49 -16.5933 2.00000
50 -16.4162 2.00000
51 -16.0271 2.00000
52 -15.9565 2.00000
53 -15.8616 2.00000
54 -15.7556 2.00000
55 -15.6238 2.00000
56 -15.3667 2.00000
57 -15.2820 2.00000
58 -15.2520 2.00000
59 -15.0687 2.00000
60 -15.0093 2.00000
61 -14.9937 2.00000
62 -14.7871 2.00000
63 -14.7577 2.00000
64 -14.7249 2.00000
65 -14.4253 2.00000
66 -14.3428 2.00000
67 -14.2910 2.00000
68 -14.2218 2.00000
69 -14.1998 2.00000
70 -14.1790 2.00000
71 -14.0890 2.00000
72 -14.0299 2.00000
73 -13.9907 2.00000
74 -13.9741 2.00000
75 -13.9299 2.00000
76 -13.8715 2.00000
77 -13.7159 2.00000
78 -13.6569 2.00000
79 -13.4941 2.00000
80 -13.3906 2.00000
81 -13.0466 2.00000
82 -12.9230 2.00000
83 -12.8923 2.00000
84 -12.7865 2.00000
85 -12.6638 2.00000
86 -12.5661 2.00000
87 -12.5493 2.00000
88 -12.5104 2.00000
89 -12.4495 2.00000
90 -12.2894 2.00000
91 -12.1759 2.00000
92 -12.0078 2.00000
93 -11.9670 2.00000
94 -11.7460 2.00000
95 -11.7011 2.00000
96 -11.6239 2.00000
97 -11.4689 2.00000
98 -11.4540 2.00000
99 -11.3308 2.00000
100 -11.2077 2.00000
101 -11.1700 2.00000
102 -11.0736 2.00000
103 -11.0461 2.00000
104 -10.9956 2.00000
105 -10.9771 2.00000
106 -10.9005 2.00000
107 -10.8355 2.00000
108 -10.6942 2.00000
109 -10.6538 2.00000
110 -10.5725 2.00000
111 -10.5514 2.00000
112 -10.5316 2.00000
113 -10.4219 2.00000
114 -10.3792 2.00000
115 -10.3384 2.00000
116 -10.2752 2.00000
117 -10.2683 2.00000
118 -10.2053 2.00000
119 -10.1891 2.00000
120 -10.1058 2.00000
121 -10.0612 2.00000
122 -10.0065 2.00000
123 -9.9226 2.00000
124 -9.8038 2.00000
125 -9.7124 2.00000
126 -9.5747 2.00000
127 -9.4757 2.00000
128 -9.4201 2.00000
129 -9.3297 2.00000
130 -9.2194 2.00000
131 -9.1763 2.00000
132 -9.1184 2.00000
133 -9.0980 2.00000
134 -9.0461 2.00000
135 -8.9519 2.00000
136 -8.8655 2.00000
137 -8.8201 2.00000
138 -8.8028 2.00000
139 -8.7889 2.00000
140 -8.7117 2.00000
141 -8.6997 2.00000
142 -8.4668 2.00000
143 -8.4020 2.00000
144 -8.3541 2.00000
145 -8.2858 2.00000
146 -8.1458 2.00000
147 -8.1074 2.00000
148 -8.0792 2.00000
149 -8.0164 2.00000
150 -7.9029 2.00000
151 -7.8663 2.00000
152 -7.8457 2.00000
153 -7.7976 2.00000
154 -7.7816 2.00000
155 -7.7111 2.00000
156 -7.6699 2.00000
157 -7.6254 2.00000
158 -7.5745 2.00000
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160 -7.4246 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.82301 115.04024 -2886.92116 -169.23810 2274.12004 1137.35551
Hartree 6020.59540 9686.18523 6569.54322 -301.36165 1164.55913 216.71511
E(xc) -2772.63699 -2774.39752 -2771.92873 1.03465 5.80285 4.92961
Local -10843.51146-18523.68807-12367.28027 498.14090 -3367.19587 -1273.87843
n-local -1259.78616 -1258.74174 -1258.07126 -8.22795 0.13309 -5.23809
augment 137.11322 139.33926 140.84195 -0.37321 2.27731 0.25000
Kinetic 11612.97943 11703.86867 11659.02967 -17.95322 -81.46623 -75.73107
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2551880 -16.5795395 -18.9721933 2.0214134 -1.7696772 4.4026385
in kB -13.2101125 -10.8129128 -12.3733636 1.3183338 -1.1541554 2.8713310
external PRESSURE = -12.1321296 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.485E+02 -.344E+02 0.471E+02 -.524E+02 0.372E+02 -.504E+02 0.386E+01 -.286E+01 0.327E+01 -.163E-03 0.446E-03 -.829E-05
-.227E+01 0.149E+02 -.596E+02 0.186E+01 -.147E+02 0.653E+02 0.406E+00 -.201E+00 -.570E+01 0.163E-03 -.353E-04 0.304E-03
-.381E+02 0.285E+02 -.379E+02 0.421E+02 -.311E+02 0.410E+02 -.402E+01 0.267E+01 -.314E+01 0.851E-04 0.273E-05 0.505E-03
-.402E+02 -.251E+02 -.978E+01 0.450E+02 0.287E+02 0.988E+01 -.472E+01 -.361E+01 -.942E-01 -.322E-04 -.748E-04 0.177E-03
0.554E+02 0.319E+02 0.184E+02 -.603E+02 -.353E+02 -.185E+02 0.486E+01 0.338E+01 0.100E+00 -.143E-03 0.168E-03 0.183E-04
0.415E+02 0.311E+02 0.384E+02 -.447E+02 -.355E+02 -.409E+02 0.323E+01 0.444E+01 0.243E+01 -.203E-04 -.117E-03 0.112E-03
0.480E+02 0.298E+02 0.109E+02 -.539E+02 -.298E+02 -.117E+02 0.588E+01 0.193E-01 0.845E+00 0.214E-04 0.381E-04 0.168E-03
-.456E+02 -.330E+02 -.480E+02 0.484E+02 0.373E+02 0.508E+02 -.282E+01 -.426E+01 -.278E+01 -.702E-04 -.383E-03 0.154E-04
-.678E+02 -.654E+01 -.527E+02 0.736E+02 0.587E+01 0.542E+02 -.576E+01 0.671E+00 -.154E+01 -.618E-04 -.730E-05 0.193E-03
0.586E+01 -.261E+02 -.578E+02 -.755E+01 0.278E+02 0.630E+02 0.168E+01 -.166E+01 -.519E+01 -.461E-03 -.959E-04 0.189E-05
0.734E+02 0.113E+02 -.253E+00 -.792E+02 -.121E+02 0.141E+01 0.573E+01 0.793E+00 -.114E+01 -.564E-04 0.176E-03 -.281E-03
-.336E+02 -.270E+02 0.655E+02 0.351E+02 0.294E+02 -.707E+02 -.151E+01 -.248E+01 0.516E+01 -.785E-04 0.274E-04 -.110E-03
-.412E+02 -.184E+02 0.143E+02 0.470E+02 0.195E+02 -.154E+02 -.576E+01 -.109E+01 0.101E+01 -.463E-04 0.367E-03 -.433E-05
-.406E+02 0.220E+02 0.638E+02 0.429E+02 -.234E+02 -.691E+02 -.231E+01 0.139E+01 0.525E+01 0.199E-03 -.448E-05 0.173E-03
0.240E+02 -.181E+02 -.573E+02 -.264E+02 0.195E+02 0.625E+02 0.241E+01 -.140E+01 -.521E+01 -.274E-04 -.169E-03 0.716E-04
0.229E+02 0.501E+02 0.552E+02 -.230E+02 -.551E+02 -.582E+02 0.608E-01 0.504E+01 0.299E+01 -.149E-03 -.204E-03 -.100E-03
0.379E+02 0.216E+02 0.618E+02 -.414E+02 -.223E+02 -.664E+02 0.350E+01 0.631E+00 0.464E+01 -.111E-03 -.308E-03 -.442E-04
-.194E-01 -.465E+02 -.373E+02 -.948E-01 0.515E+02 0.403E+02 0.115E+00 -.506E+01 -.294E+01 -.133E-03 0.298E-03 0.489E-04
-.274E+02 -.343E+02 -.470E+02 0.307E+02 0.347E+02 0.518E+02 -.331E+01 -.488E+00 -.480E+01 0.359E-04 0.230E-03 0.162E-03
0.381E+02 -.162E+02 -.446E+02 -.401E+02 0.176E+02 0.500E+02 0.206E+01 -.139E+01 -.536E+01 -.443E-03 -.767E-04 0.211E-03
0.442E+02 -.295E+02 -.177E+02 -.491E+02 0.326E+02 0.182E+02 0.483E+01 -.311E+01 -.450E+00 -.355E-03 0.682E-04 -.210E-04
-.140E+02 0.260E+02 0.251E+02 0.162E+02 -.275E+02 -.302E+02 -.219E+01 0.152E+01 0.509E+01 0.264E-03 0.524E-04 0.202E-05
-.396E+02 0.361E+02 0.210E+02 0.446E+02 -.390E+02 -.215E+02 -.494E+01 0.293E+01 0.492E+00 0.135E-03 -.114E-03 0.600E-04
0.556E+02 0.269E+01 0.318E+02 -.611E+02 -.455E+01 -.362E+02 0.554E+01 0.185E+01 0.436E+01 -.986E-04 0.196E-03 -.325E-03
0.101E+02 -.183E+02 0.173E+02 -.131E+02 0.201E+02 -.221E+02 0.292E+01 -.181E+01 0.485E+01 0.246E-03 -.487E-04 0.663E-04
-----------------------------------------------------------------------------------------------
0.925E+01 0.427E+01 0.602E+02 0.760E-12 0.263E-12 0.611E-12 -.927E+01 -.433E+01 -.601E+02 -.333E-02 0.144E-01 0.150E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61165 5.98486 11.93638 0.015995 0.001111 0.011517
0.30258 6.68586 12.54164 0.001537 0.000784 0.000344
0.39280 7.95917 11.96033 0.004495 -0.004809 0.004325
12.78726 8.07211 10.92471 0.010587 -0.004192 0.014810
1.31527 8.90342 12.39717 -0.000762 -0.000508 -0.000983
2.12234 8.49076 13.45129 -0.003263 -0.002786 0.003105
2.04362 7.20948 0.47820 -0.002553 0.001536 0.000283
1.13805 6.25541 0.02919 -0.000245 -0.000070 0.005509
2.88611 7.18286 1.70149 -0.007022 -0.000463 0.000246
3.01160 9.32359 0.75852 -0.008728 -0.008173 0.001258
3.64946 9.07960 3.13036 -0.002370 0.002962 -0.002107
4.58730 10.10078 3.26982 0.002041 0.002328 -0.001509
4.67952 10.81156 4.46811 0.002480 -0.001330 -0.010182
3.82769 10.47938 5.51926 -0.002017 0.013369 0.010384
2.89436 9.44334 5.38800 0.000210 0.001636 -0.003554
2.80491 8.74425 4.19830 -0.003924 -0.005426 -0.006868
4.47314 12.27796 7.04595 0.002635 0.005713 0.002711
5.86127 12.38066 7.08229 -0.005103 -0.001315 0.003835
6.44041 0.03473 7.66775 0.007297 0.003078 -0.003596
5.62839 1.03872 8.19754 0.007353 0.000632 0.012093
4.23612 0.94280 8.11771 -0.004072 0.004627 -0.002212
3.66342 13.29587 7.53796 0.007408 -0.002827 0.000740
7.17374 2.05910 9.90685 -0.004912 -0.008243 0.002216
7.29542 3.43055 10.47361 -0.001768 0.002488 0.006116
6.34359 4.24697 9.85455 0.004209 0.008093 0.007171
5.66078 3.44963 8.81342 -0.004365 -0.003420 -0.008993
6.14451 5.58029 10.20068 0.000154 0.010065 -0.003686
7.01613 6.06296 11.16921 0.001835 -0.002415 -0.004430
7.98844 5.25399 11.76308 -0.006877 0.002238 -0.005156
8.15204 3.90694 11.45997 0.005618 0.004041 0.005900
8.84285 6.10710 12.61644 0.003558 0.001560 0.000626
7.21384 7.45734 11.64913 0.003536 0.003489 -0.005762
9.27248 8.56466 12.61036 -0.003635 -0.010936 -0.004903
10.26259 8.50575 0.05945 -0.001923 0.001150 0.005719
11.25186 9.47891 0.10415 0.002041 0.000726 0.000519
11.23348 10.53448 12.73419 0.014301 0.010307 -0.000691
10.21247 10.63693 11.78952 0.005591 0.003765 -0.001208
9.23439 9.65041 11.72084 -0.002540 -0.003917 -0.001064
12.58128 11.97459 0.46226 0.000283 -0.008309 -0.016672
0.44926 12.10492 0.84169 -0.005079 0.000075 0.006452
0.76433 12.50318 2.14678 -0.003348 -0.005363 -0.010001
13.20182 12.80341 3.03552 0.005882 0.004466 -0.002065
11.86922 12.77903 2.60191 -0.008136 -0.000574 0.006649
11.55318 12.35075 1.32883 -0.000261 -0.004157 -0.012379
12.54505 12.32580 5.32920 -0.001237 -0.002782 -0.000225
12.60314 13.03841 6.61038 0.005328 0.000313 -0.012690
0.18998 0.48381 6.54547 -0.000741 -0.007606 -0.008275
0.67250 0.53427 5.12041 0.000048 -0.003420 -0.001562
0.61284 1.17092 7.68041 -0.000668 -0.000328 0.003304
13.31477 0.96662 8.83004 -0.006289 0.000901 0.005923
12.14897 0.20564 8.80549 0.010021 0.009912 0.012902
11.78006 12.89717 7.71566 -0.003462 -0.002648 -0.000401
11.45583 0.30899 10.10154 -0.002407 -0.004279 -0.013133
0.04664 1.49165 10.24507 0.001603 -0.002804 -0.001313
11.91985 1.47210 12.26116 -0.006119 -0.001621 0.010462
10.56952 1.48296 12.65839 -0.006528 0.005819 -0.004074
10.20142 1.92965 0.38867 0.001418 0.005731 -0.000283
11.17127 2.39555 1.27755 -0.008459 0.009748 0.018356
12.51751 2.35868 0.90641 -0.003373 0.005877 0.002977
12.89285 1.88990 13.18858 -0.001856 -0.003454 -0.011953
9.77775 3.38870 3.04771 0.011731 -0.004690 0.003349
8.82168 4.03730 2.25856 0.002328 -0.003162 -0.008157
7.76251 4.71891 2.86534 -0.007669 -0.001108 0.006300
7.64512 4.75520 4.25362 -0.012011 0.009059 0.000053
8.59752 4.09028 5.03941 -0.005194 0.002151 -0.007486
9.65184 3.40731 4.44560 0.000728 0.001401 -0.004984
5.41110 5.37322 5.43263 0.012710 0.008997 0.001025
5.13377 6.51347 6.38207 0.002279 0.005508 0.001572
6.24228 7.36884 6.37320 -0.001333 -0.005439 -0.006694
7.18647 6.88218 5.34343 0.000430 0.004283 0.003079
6.38631 8.44983 7.24015 0.007367 -0.000120 -0.005097
5.31710 8.65640 8.10018 -0.002503 -0.002628 -0.005873
4.16401 7.86961 8.06114 0.000723 0.000568 -0.003790
4.04038 6.76643 7.21234 -0.009795 -0.004294 0.002096
3.16324 8.49098 8.97683 -0.004263 -0.000840 -0.003754
5.11840 9.75651 9.07460 -0.011683 -0.004332 -0.001553
3.05605 10.78121 10.05281 0.004861 -0.001903 -0.000925
1.69196 10.93655 9.78303 -0.003142 -0.000464 -0.002393
1.02419 12.10685 10.13536 -0.004276 -0.004140 0.000493
1.72889 13.18564 10.67704 -0.000370 -0.000132 0.001376
3.05883 12.98720 11.06399 -0.004510 -0.000773 0.000092
3.71505 11.78961 10.77834 -0.003010 -0.003553 -0.004787
1.50341 3.63663 10.08624 0.019005 0.000802 0.020284
0.10005 3.06747 10.24809 0.005731 -0.023533 -0.031365
12.57275 3.59683 9.26293 0.002903 0.009523 -0.005179
12.96834 4.30886 8.18186 0.019647 0.003301 -0.005119
0.90678 4.52837 7.89825 -0.018228 -0.004270 0.001119
1.86562 4.18053 8.78635 -0.010629 -0.010107 -0.006106
11.08570 5.88140 7.97439 0.006503 0.006040 -0.016510
10.87347 7.00265 7.05400 -0.003843 0.005890 -0.010927
11.51419 6.71159 5.84046 0.000496 0.004313 -0.000842
12.29983 5.46620 6.02940 -0.004785 -0.000098 0.011356
11.38729 7.53209 4.72181 -0.009974 0.002856 0.019432
10.63049 8.68037 4.93382 -0.001884 -0.006064 0.008377
10.10865 9.01674 6.18523 0.004678 -0.010580 0.000572
10.18772 8.18538 7.29027 0.016561 -0.011627 -0.010138
9.33053 10.26325 6.05762 -0.002082 0.003193 -0.009620
10.09727 9.66166 3.95275 -0.000679 0.005095 -0.005148
8.61354 11.69129 4.17096 -0.007576 0.002425 0.000029
7.82390 11.57927 3.02254 -0.006760 0.004888 -0.005880
7.03476 12.65166 2.60512 -0.007746 0.004861 -0.006566
7.03721 0.36928 3.35047 0.003223 -0.003445 0.002528
7.87035 0.49400 4.46845 -0.008659 -0.000537 -0.011089
8.65864 12.90252 4.87360 -0.006806 0.008411 -0.003797
5.58946 1.72901 1.95193 0.009007 -0.007184 0.005931
4.40431 2.46105 2.06214 -0.012702 0.008969 -0.014293
3.75646 2.87059 0.89968 0.013090 -0.012487 -0.006825
4.27285 2.54535 13.17954 0.000023 0.003685 0.014139
5.45597 1.81170 13.09404 -0.009276 -0.001312 0.000269
6.13368 1.41004 0.70635 -0.002158 -0.003886 -0.014126
12.07602 6.87546 11.01684 0.000829 0.009941 -0.000731
3.38551 8.50154 1.85729 0.002870 0.004104 0.013991
6.18649 2.14718 8.89071 -0.000068 0.000713 -0.001653
8.41239 7.44576 12.40778 0.006282 0.000375 -0.000304
13.37960 13.01912 4.43387 -0.001885 0.000821 0.010316
12.27956 1.05466 10.94469 0.000589 0.009085 0.005329
6.72306 5.62825 4.92429 0.002580 -0.001152 -0.007679
3.76240 9.66004 9.51315 -0.007956 -0.003946 -0.006208
12.04913 5.04178 7.37910 0.005005 -0.018244 0.011216
9.30508 10.57302 4.69406 0.002614 -0.005951 -0.002072
3.79433 11.10411 6.74112 -0.007945 -0.002055 0.007873
12.18827 4.86177 12.17836 -0.000413 -0.011167 0.007195
12.54435 8.97752 10.13961 -0.002488 0.008943 -0.010888
3.07983 6.25555 2.47274 -0.000175 -0.000042 -0.000672
3.31920 10.49656 0.61729 0.004384 0.000819 -0.003637
12.26131 11.48055 12.74206 0.005775 0.001248 -0.002021
7.74831 1.04217 10.25545 -0.003193 0.004673 0.006754
4.81277 3.82648 8.01578 0.003556 0.005211 -0.000912
9.75754 5.74398 13.33850 0.005826 0.003513 0.000838
6.50672 8.42984 11.43126 0.011780 -0.000458 -0.009318
10.92225 2.77417 2.58973 0.003037 -0.001366 0.001735
11.93011 11.29542 5.08810 0.004751 0.003759 -0.000037
1.50670 1.26431 4.61739 0.003265 0.001078 0.008367
10.34821 13.31169 10.35204 -0.004202 0.003710 0.003684
2.27577 3.70003 11.04974 -0.007635 -0.009093 -0.017821
1.23025 1.00476 10.88301 -0.001925 0.003045 0.000748
4.71256 4.42514 5.14137 -0.011861 -0.011078 -0.002163
8.17873 7.44528 4.90160 -0.006664 -0.005274 0.005472
2.02714 8.08681 9.19606 -0.000235 -0.005136 -0.002134
5.92842 10.59983 9.41159 0.005938 0.003235 -0.004715
6.21345 1.44296 3.15277 0.011679 0.011075 0.018898
10.53981 5.68146 9.05774 -0.016882 -0.008318 0.026399
13.04424 4.89731 5.25063 0.004093 -0.006395 -0.006109
8.77414 10.88268 6.96118 0.001982 -0.001512 0.001441
10.24164 9.67901 2.74511 -0.004724 -0.003492 0.009687
1.36007 9.90964 11.98554 0.000607 -0.004279 0.000697
1.03996 5.27049 0.48707 0.000745 0.007390 -0.000309
5.22066 10.36931 2.42698 0.003023 0.002105 0.006286
5.39182 11.62914 4.56187 0.004155 0.002325 0.001777
2.21900 9.22805 6.21626 -0.005318 -0.000445 0.005203
2.06057 7.95622 4.08500 0.001494 0.006492 -0.000004
6.50566 11.57743 6.73176 0.000838 0.005605 0.005110
7.52361 0.09046 7.76169 0.007002 0.002047 0.000035
3.61075 1.72045 8.54962 -0.002728 0.007578 0.002890
2.58585 13.15235 7.52763 0.005505 0.001229 0.002545
5.38868 6.20197 9.72265 0.010154 -0.005058 -0.001856
8.92509 3.29644 11.92694 -0.005019 0.002533 0.004216
10.27579 7.69540 0.78001 -0.003195 -0.001742 0.006337
12.01661 9.43317 0.87799 -0.001038 0.003693 -0.001225
10.17709 11.48610 11.10968 0.010447 -0.003074 -0.001199
8.44366 9.73741 10.97683 -0.000474 0.000548 -0.009146
1.24748 11.84341 0.14736 0.008796 0.002283 -0.001118
1.80509 12.53640 2.46967 0.010525 -0.002176 -0.002056
11.06982 13.07040 3.28267 0.001630 0.003870 -0.002549
10.51431 12.27994 1.00898 0.008855 0.006418 0.000808
1.47906 1.83019 7.65008 0.001800 -0.003751 -0.001495
10.91521 12.23186 7.74726 0.001463 0.001416 -0.004174
9.80385 1.10872 11.98141 -0.003318 0.000582 -0.004502
9.15295 1.89144 0.68307 -0.002328 0.000017 -0.006115
13.27467 2.67495 1.62571 0.001648 0.000542 -0.002135
0.48062 1.85155 12.93532 0.003081 -0.002029 0.003784
8.94017 4.07776 1.17889 -0.001759 -0.000901 0.003966
7.04123 5.25827 2.25004 -0.011570 0.000584 -0.006409
8.51970 4.13238 6.12798 -0.004958 0.001899 0.007800
10.40795 2.90147 5.04827 -0.003975 0.003174 -0.004050
7.25931 9.10234 7.24881 -0.005476 -0.001398 -0.001729
3.14493 6.14884 7.19492 0.004681 -0.002453 -0.004105
1.11580 10.13610 9.32618 -0.000949 -0.001793 -0.002659
13.42564 12.13259 9.97296 0.003482 -0.003431 0.001683
3.58913 0.31813 11.57947 -0.005334 -0.008004 -0.003067
4.75504 11.66975 11.06962 -0.002290 -0.001997 -0.002014
13.24488 3.36809 11.25860 -0.002838 0.009355 0.018285
11.51634 3.43232 9.46975 -0.006712 0.000638 0.008789
1.17672 5.00508 6.95575 0.001313 0.001824 -0.006676
2.91815 4.39187 8.60254 0.005071 -0.003630 -0.004108
11.81771 7.27629 3.75318 -0.000958 0.002953 -0.004281
9.73634 8.43440 8.25074 0.000274 -0.001323 0.010204
7.80113 10.63987 2.47105 0.001256 -0.004753 -0.001243
6.38304 12.53608 1.73963 0.013853 0.005167 0.016015
7.85502 1.43113 5.02170 0.000469 -0.006702 -0.005323
9.28349 12.99578 5.75896 0.009006 0.002369 0.012625
4.02289 2.71271 3.05214 -0.002383 0.006207 0.021057
2.83928 3.45529 0.98045 -0.011494 0.012104 0.008004
5.86865 1.53287 12.12438 0.002320 -0.004239 -0.004167
7.06915 0.85886 0.62510 0.009280 -0.009003 -0.000466
11.29789 6.62125 10.39993 -0.008530 -0.007000 -0.002748
3.74973 2.86808 12.28170 -0.012615 0.001692 -0.007019
-----------------------------------------------------------------------------------
total drift: -0.022046 -0.050391 0.030999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6247195890 eV
energy without entropy= -1428.6739166216 energy(sigma->0) = -1428.64111860
d Force = 0.3631875E-04[ 0.262E-04, 0.464E-04] d Energy = 0.4499647E-04-0.868E-05
d Force =-0.5803449E+00[-0.580E+00,-0.580E+00] d Ewald =-0.5803452E+00 0.290E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1340184E-03 (-0.6487035E-02)
number of electron 692.0000077 magnetization
augmentation part 29.5099502 magnetization
free energy = -0.142862458743E+04 energy without entropy= -0.142867374127E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1102652E-03 (-0.1379144E-03)
number of electron 692.0000077 magnetization
augmentation part 29.5098240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
0.9873
free energy = -0.142862469770E+04 energy without entropy= -0.142867384395E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.7792791E-05 (-0.3426548E-05)
number of electron 692.0000077 magnetization
augmentation part 29.5098240 magnetization
free energy = -0.142862468990E+04 energy without entropy= -0.142867382064E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1524 2 -55.2421 3 -55.2593 4 -57.1722 5 -55.1065
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.63999 115.52648 -2886.42969 -168.64236 2274.17004 1137.21542
Hartree 6020.93235 9686.61929 6569.90301 -301.00800 1164.61386 216.64897
E(xc) -2772.65286 -2774.41187 -2771.94224 1.03567 5.80233 4.92989
Local -10844.02497-18524.56045-12368.12537 497.23065 -3367.29013 -1273.71041
n-local -1259.80988 -1258.77080 -1258.08955 -8.22775 0.13804 -5.23157
augment 137.11417 139.33788 140.84390 -0.37414 2.27747 0.24962
Kinetic 11613.10840 11703.94785 11659.09402 -17.99281 -81.45215 -75.74035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1583926 -16.4972388 -18.9315277 2.0212645 -1.7405323 4.3615752
in kB -13.1469840 -10.7592376 -12.3468422 1.3182366 -1.1351476 2.8445502
external PRESSURE = -12.0843546 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.923E+01 0.423E+01 0.601E+02 0.124E-13 -.102E-11 0.778E-12 -.925E+01 -.431E+01 -.601E+02 -.975E-02 0.287E-01 0.315E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61169 5.98462 11.93654 0.021827 0.011092 0.011056
0.30261 6.68573 12.54174 0.003176 0.003455 0.001182
0.39285 7.95905 11.96040 0.005456 -0.006117 0.005065
12.78732 8.07202 10.92475 0.014659 -0.020603 0.029110
1.31535 8.90332 12.39722 -0.000223 0.002052 -0.001218
2.12245 8.49075 13.45136 -0.002750 -0.004636 0.005651
2.04365 7.20945 0.47844 -0.002160 0.006121 -0.001595
1.13801 6.25541 0.02941 0.000900 -0.001660 0.007721
2.88610 7.18306 1.70183 -0.011189 -0.006241 -0.001892
3.01174 9.32372 0.75872 -0.014627 -0.014993 -0.003837
3.64956 9.07989 3.13057 -0.004158 0.000324 -0.004693
4.58741 10.10098 3.27000 0.003045 0.004029 -0.001222
4.67943 10.81176 4.46836 0.010815 0.001612 -0.019402
3.82779 10.47958 5.51939 -0.003628 0.017813 0.018391
2.89429 9.44385 5.38828 0.000012 -0.002231 -0.008919
2.80501 8.74478 4.19855 -0.006896 -0.007469 -0.006234
4.47328 12.27808 7.04619 0.004006 0.007598 0.001327
5.86144 12.38070 7.08244 -0.007514 -0.000136 0.004461
6.44045 0.03477 7.66787 0.009218 0.005361 -0.002577
5.62844 1.03874 8.19772 0.008904 0.002345 0.013629
4.23621 0.94293 8.11783 -0.004296 0.002330 -0.003310
3.66348 13.29602 7.53809 0.012700 -0.003736 0.000283
7.17355 2.05918 9.90738 -0.002693 -0.017328 0.000661
7.29534 3.43053 10.47386 -0.001294 0.005348 0.008220
6.34368 4.24693 9.85449 0.006865 0.016469 0.014053
5.66100 3.44973 8.81357 -0.009530 -0.007555 -0.017617
6.14479 5.58037 10.20047 -0.003588 0.013844 -0.006467
7.01637 6.06326 11.16900 0.002386 -0.008018 -0.005596
7.98853 5.25423 11.76312 -0.009929 -0.003731 -0.009278
8.15186 3.90697 11.46022 0.010202 0.005894 0.009722
8.84306 6.10725 12.61623 0.003772 0.002004 0.001168
7.21436 7.45760 11.64864 -0.000889 0.006682 -0.006597
9.27284 8.56473 12.61021 -0.003292 -0.009957 -0.004538
10.26264 8.50589 0.05959 -0.003669 -0.002250 0.007354
11.25195 9.47891 0.10450 0.004171 0.001847 0.002061
11.23377 10.53433 12.73442 0.014549 0.012022 -0.001304
10.21301 10.63683 11.78951 0.008892 0.006918 0.000047
9.23502 9.65045 11.72066 -0.006929 -0.007099 -0.002233
12.58146 11.97456 0.46245 -0.003754 -0.009362 -0.017140
0.44931 12.10482 0.84185 -0.005877 0.000940 0.007584
0.76429 12.50313 2.14684 -0.001798 -0.004350 -0.006082
13.20184 12.80352 3.03555 0.002218 0.004148 0.000371
11.86919 12.77920 2.60197 -0.006505 -0.002299 0.003771
11.55322 12.35073 1.32888 0.000823 -0.001883 -0.009141
12.54504 12.32580 5.32937 -0.003162 -0.005935 -0.003877
12.60314 13.03832 6.61057 0.010275 0.002000 -0.018429
0.19012 0.48367 6.54573 -0.002677 -0.011692 -0.014771
0.67260 0.53411 5.12057 -0.000102 -0.002347 -0.001674
0.61295 1.17079 7.68053 0.001554 0.002269 0.003587
13.31474 0.96662 8.82994 -0.013019 -0.000819 0.015444
12.14884 0.20561 8.80535 0.012982 0.015055 0.020564
11.77992 12.89713 7.71558 -0.005403 -0.001630 0.003963
11.45573 0.30914 10.10162 -0.004054 -0.008971 -0.023599
0.04641 1.49161 10.24520 0.007386 -0.003147 -0.004810
11.91965 1.47216 12.26104 -0.004084 -0.000057 0.017051
10.56935 1.48309 12.65815 -0.008471 0.004685 -0.005445
10.20121 1.92982 0.38833 0.001959 0.007426 0.001905
11.17113 2.39570 1.27718 -0.016532 0.010406 0.021161
12.51729 2.35877 0.90631 -0.001548 0.007659 0.005894
12.89262 1.88991 13.18870 -0.005877 -0.006734 -0.019968
9.77737 3.38888 3.04725 0.016503 -0.007509 0.006874
8.82132 4.03733 2.25808 0.003937 -0.004575 -0.012072
7.76233 4.71882 2.86505 -0.007997 -0.001233 0.015081
7.64519 4.75509 4.25351 -0.017165 0.011681 -0.009250
8.59751 4.09026 5.03917 -0.004852 0.001947 -0.008308
9.65165 3.40742 4.44524 0.001795 0.000985 -0.015261
5.41106 5.37299 5.43246 0.024671 0.024109 0.004782
5.13373 6.51334 6.38174 0.004288 0.009181 0.004168
6.24227 7.36882 6.37297 -0.004856 -0.010976 -0.008279
7.18657 6.88206 5.34337 -0.000472 0.002883 0.000949
6.38610 8.44975 7.23993 0.010695 0.002690 -0.004991
5.31695 8.65627 8.09998 -0.004197 -0.004950 -0.007144
4.16391 7.86937 8.06097 0.003183 0.000737 -0.005502
4.04040 6.76628 7.21209 -0.013816 -0.008684 0.000939
3.16313 8.49059 8.97655 -0.005351 0.002642 -0.000552
5.11819 9.75641 9.07425 -0.020539 -0.012532 -0.004312
3.05582 10.78102 10.05263 0.006007 -0.003099 -0.002300
1.69171 10.93640 9.78283 -0.001484 -0.000949 -0.002331
1.02399 12.10671 10.13526 -0.005951 -0.004892 0.000111
1.72872 13.18540 10.67705 -0.002759 0.002304 0.000732
3.05868 12.98705 11.06386 -0.006552 0.000349 -0.000163
3.71481 11.78954 10.77814 -0.001111 -0.008886 -0.006513
1.50338 3.63628 10.08590 0.047641 0.004794 0.042071
0.10025 3.06776 10.24827 0.004682 -0.035950 -0.040989
12.57291 3.59682 9.26317 0.003688 0.015429 -0.011047
12.96836 4.30871 8.18182 0.021351 0.004609 -0.004471
0.90697 4.52816 7.89813 -0.023762 -0.003217 -0.003319
1.86591 4.18006 8.78607 -0.023868 -0.011241 -0.007694
11.08560 5.88120 7.97467 0.019035 0.015030 -0.046089
10.87356 7.00261 7.05417 -0.008740 0.012079 -0.010313
11.51409 6.71152 5.84051 -0.000706 0.007417 -0.001906
12.29971 5.46609 6.02923 -0.014924 0.007064 0.024303
11.38723 7.53209 4.72182 -0.013675 0.005999 0.024475
10.63040 8.68043 4.93401 -0.000399 -0.009388 0.008142
10.10851 9.01682 6.18544 0.007668 -0.013331 0.000421
10.18773 8.18552 7.29057 0.021685 -0.018448 -0.015742
9.33044 10.26326 6.05773 -0.006512 0.007133 -0.006369
10.09714 9.66159 3.95297 -0.002899 0.008819 -0.012351
8.61347 11.69123 4.17112 -0.011304 0.001299 -0.006574
7.82387 11.57929 3.02262 -0.008043 0.009300 -0.005232
7.03473 12.65171 2.60517 -0.005469 0.004707 -0.004640
7.03731 0.36929 3.35062 0.004576 -0.005613 0.001142
7.87057 0.49384 4.46871 -0.016138 -0.001129 -0.021296
8.65874 12.90229 4.87366 -0.007541 0.013008 -0.001587
5.58949 1.72920 1.95207 0.014953 -0.013075 0.000474
4.40457 2.46119 2.06248 -0.019963 0.014019 -0.023335
3.75654 2.87063 0.89993 0.022346 -0.018560 -0.006441
4.27262 2.54524 13.17962 -0.000144 0.004751 0.015976
5.45573 1.81156 13.09391 -0.010312 -0.001311 0.009446
6.13350 1.41010 0.70644 -0.005957 -0.002108 -0.024271
12.07608 6.87519 11.01709 -0.002578 0.013970 -0.006649
3.38535 8.50169 1.85747 0.007665 0.006367 0.021860
6.18653 2.14719 8.89108 -0.002192 0.000639 -0.004354
8.41277 7.44593 12.40745 0.005283 0.000515 0.000411
13.37947 13.01914 4.43398 0.001016 0.002353 0.010806
12.27931 1.05469 10.94471 0.007105 0.012414 0.003939
6.72311 5.62805 4.92413 0.003556 0.004449 -0.004935
3.76226 9.65980 9.51284 -0.012551 -0.001843 -0.003796
12.04905 5.04177 7.37903 0.010088 -0.026206 0.017238
9.30472 10.57308 4.69419 0.011665 -0.017137 -0.000228
3.79459 11.10434 6.74127 -0.010915 -0.005755 0.007804
12.18853 4.86164 12.17855 -0.005321 -0.022146 0.009079
12.54451 8.97723 10.13985 -0.007607 0.022825 -0.024293
3.07961 6.25566 2.47308 0.000874 0.003510 -0.000752
3.31934 10.49660 0.61742 0.006036 0.005431 -0.003654
12.26147 11.48044 12.74231 0.007868 0.002115 -0.003479
7.74792 1.04208 10.25604 -0.003706 0.008237 0.006925
4.81318 3.82655 8.01560 0.006144 0.004504 0.002394
9.75779 5.74399 13.33817 0.006537 0.004394 0.002391
6.50735 8.43017 11.43036 0.014502 -0.003038 -0.007228
10.92198 2.77452 2.58928 0.003372 -0.001603 0.003122
11.93007 11.29540 5.08820 0.005647 0.006020 0.000963
1.50683 1.26412 4.61750 0.002249 0.000049 0.009293
10.34811 13.31174 10.35188 -0.005737 0.003491 0.006050
2.27648 3.69944 11.04944 -0.028420 -0.010152 -0.039781
1.23003 1.00452 10.88319 -0.004114 0.004091 0.000082
4.71272 4.42505 5.14134 -0.023232 -0.026050 -0.006756
8.17887 7.44520 4.90161 -0.008330 -0.007102 0.006021
2.02704 8.08641 9.19585 0.000815 -0.004628 -0.002311
5.92799 10.59975 9.41107 0.016231 0.013772 -0.000464
6.21367 1.44293 3.15253 0.015187 0.012597 0.030141
10.53985 5.68131 9.05763 -0.028192 -0.013517 0.050447
13.04393 4.89721 5.25061 0.013523 -0.013423 -0.016617
8.77403 10.88267 6.96138 0.003694 -0.002978 -0.001056
10.24142 9.67893 2.74523 -0.005097 -0.003941 0.015758
1.36019 9.90967 11.98566 0.000013 -0.007216 0.001154
1.03978 5.27056 0.48753 0.000948 0.008802 -0.001420
5.22090 10.36949 2.42717 0.001888 0.002068 0.007874
5.39176 11.62942 4.56175 0.002778 0.001053 0.003570
2.21877 9.22869 6.21634 -0.006321 -0.000912 0.007216
2.06056 7.95689 4.08528 0.000632 0.005384 -0.000657
6.50584 11.57751 6.73185 0.000886 0.005285 0.005000
7.52365 0.09065 7.76167 0.007528 0.001918 0.000539
3.61082 1.72051 8.54964 -0.003848 0.009970 0.004363
2.58601 13.15250 7.52767 0.002383 0.000761 0.002516
5.38903 6.20220 9.72209 0.014303 -0.008709 0.000944
8.92496 3.29643 11.92745 -0.009009 0.005140 0.001776
10.27549 7.69562 0.78030 -0.003055 -0.001165 0.005553
12.01650 9.43329 0.87861 -0.002536 0.003547 -0.002753
10.17794 11.48614 11.10986 0.009789 -0.003171 -0.002117
8.44445 9.73745 10.97653 -0.001247 0.000527 -0.009842
1.24748 11.84319 0.14770 0.011636 0.001392 -0.003905
1.80502 12.53620 2.46968 0.011887 -0.001813 -0.000979
11.06973 13.07059 3.28261 0.001659 0.004188 -0.001720
10.51430 12.27999 1.00915 0.009564 0.005872 -0.000241
1.47912 1.83009 7.65035 0.002535 -0.003664 -0.002167
10.91490 12.23208 7.74704 0.000866 0.000206 -0.003990
9.80358 1.10883 11.98127 -0.002164 0.000925 -0.004809
9.15268 1.89176 0.68258 -0.001612 -0.000036 -0.005438
13.27432 2.67530 1.62565 0.001659 -0.000264 -0.002325
0.48027 1.85137 12.93572 0.008754 -0.002186 0.001280
8.93983 4.07776 1.17834 -0.002438 -0.000775 0.006419
7.04103 5.25807 2.24997 -0.015390 0.003405 -0.008757
8.51980 4.13237 6.12757 -0.005380 0.002055 0.013602
10.40789 2.90166 5.04744 0.000394 0.000085 0.000483
7.25908 9.10236 7.24860 -0.006639 -0.002266 -0.001644
3.14493 6.14849 7.19459 0.007813 0.000256 -0.003702
1.11554 10.13605 9.32582 -0.000708 -0.001911 -0.002397
13.42540 12.13250 9.97271 0.005451 -0.003238 0.002394
3.58899 0.31806 11.57912 -0.004573 -0.007220 -0.001959
4.75484 11.66973 11.06926 -0.001403 -0.002261 -0.001754
13.24544 3.36806 11.25858 -0.006297 0.012949 0.028173
11.51659 3.43235 9.47014 -0.009074 0.000316 0.009283
1.17654 5.00523 6.95552 0.001807 -0.001002 -0.002093
2.91814 4.39138 8.60201 0.013263 -0.002969 -0.003565
11.81752 7.27633 3.75313 -0.000778 0.002846 -0.004314
9.73652 8.43450 8.25108 -0.000592 -0.000831 0.011458
7.80120 10.64011 2.47103 0.001102 -0.008995 -0.002846
6.38303 12.53624 1.73959 0.015014 0.005290 0.017440
7.85523 1.43083 5.02178 0.001187 -0.001374 -0.001424
9.28365 12.99547 5.75885 0.010860 0.002677 0.015775
4.02325 2.71300 3.05235 -0.003529 0.006882 0.024568
2.83962 3.45522 0.98081 -0.019150 0.017034 0.008530
5.86817 1.53256 12.12425 0.003452 -0.004847 -0.004740
7.06877 0.85884 0.62477 0.012578 -0.010759 0.001544
11.29794 6.62100 10.40013 -0.007180 -0.006790 -0.001107
3.74938 2.86798 12.28183 -0.012645 0.001248 -0.005592
-----------------------------------------------------------------------------------
total drift: -0.020871 -0.048739 0.028525
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6246899046 eV
energy without entropy= -1428.6738206370 energy(sigma->0) = -1428.64106682
d Force =-0.2936154E-04[-0.111E-03, 0.524E-04] d Energy =-0.2968446E-04 0.323E-06
d Force =-0.1160727E+01[-0.116E+01,-0.116E+01] d Ewald =-0.1160727E+01 0.166E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2328598E-04 (-0.3068194E-02)
number of electron 692.0000076 magnetization
augmentation part 29.5093656 magnetization
free energy = -0.142862467441E+04 energy without entropy= -0.142867380672E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5811311E-04 (-0.7122699E-04)
number of electron 692.0000076 magnetization
augmentation part 29.5094355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8636
0.8636
free energy = -0.142862473252E+04 energy without entropy= -0.142867385841E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.4824353E-05 (-0.1436447E-05)
number of electron 692.0000076 magnetization
augmentation part 29.5094355 magnetization
free energy = -0.142862472770E+04 energy without entropy= -0.142867385529E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1522 2 -55.2426 3 -55.2599 4 -57.1723 5 -55.1071
6 -55.3107 7 -55.3262 8 -55.2108 9 -57.2493 10 -57.2716
11 -55.3608 12 -54.4438 13 -54.3256 14 -55.8749 15 -54.3770
16 -54.4949 17 -55.6872 18 -54.2636 19 -54.3661 20 -55.4094
21 -54.4200 22 -54.2580 23 -57.4293 24 -55.5407 25 -55.5383
26 -57.4731 27 -55.4418 28 -55.5471 29 -55.5118 30 -55.3598
31 -57.4069 32 -57.4560 33 -55.3284 34 -54.1329 35 -54.0836
36 -55.4454 37 -53.8933 38 -54.1559 39 -55.5846 40 -54.1514
41 -54.3205 42 -55.2689 43 -54.2803 44 -54.1412 45 -57.3188
46 -55.3454 47 -55.4281 48 -57.3138 49 -55.2950 50 -55.4977
51 -55.2661 52 -55.2121 53 -56.9542 54 -57.5118 55 -55.3830
56 -54.2143 57 -54.3045 58 -55.7115 59 -54.1870 60 -54.2851
61 -55.9934 62 -54.3999 63 -54.5732 64 -55.4195 65 -54.6775
66 -54.5184 67 -57.2350 68 -55.4058 69 -55.4042 70 -57.2937
71 -55.2432 72 -55.3471 73 -55.3951 74 -55.3266 75 -57.3337
76 -57.1807 77 -55.3210 78 -54.1835 79 -54.2375 80 -55.7626
81 -54.1510 82 -54.2008 83 -56.4637 84 -55.0494 85 -55.0442
86 -56.0571 87 -55.1953 88 -54.6339 89 -57.8832 90 -55.6146
91 -55.6193 92 -57.7308 93 -55.4274 94 -55.4561 95 -55.4355
96 -55.4149 97 -57.3593 98 -57.3073 99 -55.4614 100 -54.5567
101 -54.4471 102 -55.8814 103 -54.3294 104 -54.5327 105 -55.4812
106 -53.8071 107 -53.8695 108 -53.6706 109 -53.9960 110 -54.0644
111 -70.2740 112 -70.6291 113 -70.9118 114 -70.8769 115 -70.7020
116 -70.5777 117 -70.6071 118 -70.7009 119 -71.2005 120 -70.8090
121 -77.2647 122 -75.8441 123 -75.8178 124 -75.9500 125 -76.0076
126 -76.8687 127 -76.1014 128 -76.1925 129 -76.1470 130 -76.1576
131 -77.3027 132 -76.0990 133 -75.9488 134 -75.5366 135 -75.7620
136 -77.1984 137 -75.8655 138 -76.0269 139 -76.0173 140 -75.8880
141 -77.1513 142 -76.7062 143 -76.4550 144 -76.0751 145 -75.9976
146 -37.9605 147 -38.1166 148 -37.6278 149 -37.6391 150 -37.7620
151 -37.7692 152 -37.4819 153 -37.5171 154 -37.7589 155 -37.6585
156 -38.4102 157 -38.2187 158 -37.2914 159 -37.4160 160 -36.9685
161 -37.2965 162 -37.3415 163 -37.4343 164 -37.5847 165 -37.4492
166 -38.2984 167 -38.1261 168 -37.2496 169 -37.7280 170 -37.4189
171 -37.4465 172 -37.6309 173 -37.7327 174 -38.0433 175 -37.8673
176 -38.1802 177 -38.2699 178 -37.2775 179 -37.6884 180 -37.3842
181 -37.2112 182 -37.8944 183 -38.1258 184 -38.1983 185 -37.7553
186 -38.3420 187 -38.3778 188 -37.7149 189 -37.7553 190 -37.6094
191 -37.8271 192 -36.9075 193 -37.0674 194 -37.3481 195 -37.5957
196 -39.8483 197 -36.8300
E-fermi : -0.4059 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0017 2.00000
2 -22.6734 2.00000
3 -22.6611 2.00000
4 -22.6259 2.00000
5 -22.6076 2.00000
6 -22.5764 2.00000
7 -22.5754 2.00000
8 -22.5421 2.00000
9 -22.4763 2.00000
10 -22.4485 2.00000
11 -22.4038 2.00000
12 -22.4014 2.00000
13 -22.3532 2.00000
14 -22.2857 2.00000
15 -22.2290 2.00000
16 -22.1020 2.00000
17 -22.0869 2.00000
18 -21.9850 2.00000
19 -21.9361 2.00000
20 -21.8991 2.00000
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22 -21.8714 2.00000
23 -21.8001 2.00000
24 -21.7442 2.00000
25 -21.4923 2.00000
26 -20.2845 2.00000
27 -19.9503 2.00000
28 -19.8866 2.00000
29 -19.8825 2.00000
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31 -19.7366 2.00000
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35 -19.3862 2.00000
36 -18.1697 2.00000
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51 -16.0270 2.00000
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62 -14.7870 2.00000
63 -14.7577 2.00000
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67 -14.2910 2.00000
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69 -14.1999 2.00000
70 -14.1791 2.00000
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85 -12.6637 2.00000
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92 -12.0077 2.00000
93 -11.9670 2.00000
94 -11.7464 2.00000
95 -11.7009 2.00000
96 -11.6238 2.00000
97 -11.4689 2.00000
98 -11.4540 2.00000
99 -11.3308 2.00000
100 -11.2077 2.00000
101 -11.1699 2.00000
102 -11.0735 2.00000
103 -11.0461 2.00000
104 -10.9956 2.00000
105 -10.9775 2.00000
106 -10.9004 2.00000
107 -10.8354 2.00000
108 -10.6941 2.00000
109 -10.6539 2.00000
110 -10.5724 2.00000
111 -10.5514 2.00000
112 -10.5315 2.00000
113 -10.4219 2.00000
114 -10.3791 2.00000
115 -10.3387 2.00000
116 -10.2752 2.00000
117 -10.2682 2.00000
118 -10.2052 2.00000
119 -10.1890 2.00000
120 -10.1057 2.00000
121 -10.0611 2.00000
122 -10.0065 2.00000
123 -9.9226 2.00000
124 -9.8037 2.00000
125 -9.7124 2.00000
126 -9.5749 2.00000
127 -9.4757 2.00000
128 -9.4201 2.00000
129 -9.3297 2.00000
130 -9.2194 2.00000
131 -9.1764 2.00000
132 -9.1183 2.00000
133 -9.0984 2.00000
134 -9.0461 2.00000
135 -8.9520 2.00000
136 -8.8655 2.00000
137 -8.8200 2.00000
138 -8.8028 2.00000
139 -8.7889 2.00000
140 -8.7118 2.00000
141 -8.6999 2.00000
142 -8.4668 2.00000
143 -8.4020 2.00000
144 -8.3543 2.00000
145 -8.2858 2.00000
146 -8.1458 2.00000
147 -8.1074 2.00000
148 -8.0791 2.00000
149 -8.0164 2.00000
150 -7.9028 2.00000
151 -7.8663 2.00000
152 -7.8458 2.00000
153 -7.7975 2.00000
154 -7.7813 2.00000
155 -7.7110 2.00000
156 -7.6700 2.00000
157 -7.6254 2.00000
158 -7.5745 2.00000
159 -7.5295 2.00000
160 -7.4246 2.00000
161 -7.3937 2.00000
162 -7.3471 2.00000
163 -7.3013 2.00000
164 -7.2183 2.00000
165 -7.1945 2.00000
166 -7.1596 2.00000
167 -7.1422 2.00000
168 -7.1252 2.00000
169 -7.1189 2.00000
170 -7.1049 2.00000
171 -7.0558 2.00000
172 -7.0324 2.00000
173 -7.0213 2.00000
174 -7.0040 2.00000
175 -6.9630 2.00000
176 -6.9360 2.00000
177 -6.9121 2.00000
178 -6.8877 2.00000
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183 -6.7487 2.00000
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199 -6.3364 2.00000
200 -6.2940 2.00000
201 -6.2696 2.00000
202 -6.2260 2.00000
203 -6.1965 2.00000
204 -6.1807 2.00000
205 -6.1463 2.00000
206 -6.1253 2.00000
207 -6.1065 2.00000
208 -6.1010 2.00000
209 -6.0520 2.00000
210 -6.0242 2.00000
211 -6.0044 2.00000
212 -5.9953 2.00000
213 -5.9519 2.00000
214 -5.9444 2.00000
215 -5.9177 2.00000
216 -5.9086 2.00000
217 -5.8914 2.00000
218 -5.8703 2.00000
219 -5.8508 2.00000
220 -5.8296 2.00000
221 -5.7995 2.00000
222 -5.7708 2.00000
223 -5.7551 2.00000
224 -5.7128 2.00000
225 -5.6899 2.00000
226 -5.6834 2.00000
227 -5.6382 2.00000
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229 -5.5778 2.00000
230 -5.5515 2.00000
231 -5.5322 2.00000
232 -5.5206 2.00000
233 -5.5169 2.00000
234 -5.4618 2.00000
235 -5.4500 2.00000
236 -5.4022 2.00000
237 -5.3809 2.00000
238 -5.3587 2.00000
239 -5.3302 2.00000
240 -5.3084 2.00000
241 -5.2856 2.00000
242 -5.2564 2.00000
243 -5.2427 2.00000
244 -5.2073 2.00000
245 -5.1954 2.00000
246 -5.1791 2.00000
247 -5.1174 2.00000
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249 -5.0915 2.00000
250 -5.0801 2.00000
251 -5.0571 2.00000
252 -5.0107 2.00000
253 -4.9813 2.00000
254 -4.9632 2.00000
255 -4.9408 2.00000
256 -4.9196 2.00000
257 -4.8542 2.00000
258 -4.8428 2.00000
259 -4.8161 2.00000
260 -4.7824 2.00000
261 -4.7681 2.00000
262 -4.7385 2.00000
263 -4.6961 2.00000
264 -4.6437 2.00000
265 -4.6317 2.00000
266 -4.5629 2.00000
267 -4.4903 2.00000
268 -4.3973 2.00000
269 -4.3477 2.00000
270 -4.3175 2.00000
271 -4.2958 2.00000
272 -4.1479 2.00000
273 -4.1423 2.00000
274 -4.1137 2.00000
275 -4.0819 2.00000
276 -3.9920 2.00000
277 -3.9915 2.00000
278 -3.8672 2.00000
279 -3.8123 2.00000
280 -3.7161 2.00000
281 -3.6051 2.00000
282 -3.5614 2.00000
283 -3.4536 2.00000
284 -3.4453 2.00000
285 -3.4269 2.00000
286 -3.4113 2.00000
287 -3.2761 2.00000
288 -3.1396 2.00000
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290 -2.9879 2.00000
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295 -2.8499 2.00000
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300 -2.6837 2.00000
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315 -2.2367 2.00000
316 -2.2206 2.00000
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342 -0.8974 2.00279
343 -0.7284 2.04498
344 -0.6458 2.07071
345 -0.5623 1.97064
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.131 -4.361 -0.451 -0.034 -0.315 -0.105 -0.004 -0.070
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-0.451 0.285 1.887 -0.199 0.247 0.204 -0.039 0.035
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.76439 115.19609 -2886.76373 -169.04725 2274.13603 1137.31072
Hartree 6020.69136 9686.31871 6569.65050 -301.25563 1164.56325 216.71156
E(xc) -2772.64320 -2774.40341 -2771.93456 1.03502 5.80269 4.92940
Local -10843.66157-18523.96288-12367.53675 497.85849 -3367.21028 -1273.84501
n-local -1259.79210 -1258.74856 -1258.07340 -8.22796 0.13478 -5.23578
augment 137.11491 139.34004 140.84361 -0.37304 2.27771 0.24941
Kinetic 11613.01260 11703.88475 11659.04063 -17.96174 -81.45525 -75.73947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2280062 -16.5608853 -18.9593175 2.0278859 -1.7510716 4.3808298
in kB -13.1923849 -10.8007468 -12.3649662 1.3225550 -1.1420211 2.8571077
external PRESSURE = -12.1193660 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.924E+01 0.429E+01 0.602E+02 -.835E-13 0.288E-12 0.291E-12 -.927E+01 -.432E+01 -.601E+02 0.464E-02 -.254E-01 -.411E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61166 5.98478 11.93643 0.018508 0.004892 0.011551
0.30259 6.68582 12.54168 0.002416 0.001843 0.000685
0.39282 7.95913 11.96035 0.004949 -0.005624 0.004781
12.78728 8.07208 10.92472 0.011957 -0.010215 0.019915
1.31529 8.90339 12.39718 -0.000643 0.000376 -0.001094
2.12237 8.49075 13.45131 -0.002973 -0.003545 0.004167
2.04363 7.20947 0.47828 -0.002168 0.003249 -0.000461
1.13804 6.25541 0.02926 0.000645 -0.000340 0.006007
2.88611 7.18293 1.70160 -0.008320 -0.002631 -0.000383
3.01165 9.32363 0.75859 -0.010784 -0.010527 -0.000474
3.64949 9.07969 3.13043 -0.003017 0.001817 -0.003243
4.58734 10.10084 3.26988 0.002817 0.003384 -0.001150
4.67949 10.81162 4.46819 0.005505 -0.000630 -0.013592
3.82772 10.47944 5.51930 -0.002288 0.014991 0.013017
2.89434 9.44350 5.38809 0.000286 -0.000362 -0.005201
2.80494 8.74442 4.19838 -0.005006 -0.006690 -0.006508
4.47318 12.27799 7.04603 0.003224 0.006557 0.002300
5.86132 12.38067 7.08234 -0.006241 -0.001096 0.003509
6.44042 0.03475 7.66779 0.007914 0.004215 -0.003273
5.62841 1.03872 8.19760 0.008052 0.001387 0.012560
4.23615 0.94285 8.11774 -0.004100 0.004027 -0.002745
3.66344 13.29592 7.53800 0.009001 -0.003113 0.000446
7.17368 2.05913 9.90702 -0.003651 -0.011058 0.002629
7.29540 3.43055 10.47369 -0.001251 0.003800 0.006804
6.34362 4.24696 9.85453 0.005152 0.011135 0.009692
5.66085 3.44966 8.81347 -0.006572 -0.004495 -0.012023
6.14460 5.58031 10.20061 -0.001214 0.011374 -0.003994
7.01621 6.06306 11.16914 0.001500 -0.004357 -0.004656
7.98847 5.25407 11.76309 -0.008194 0.000227 -0.006593
8.15198 3.90695 11.46005 0.007369 0.005279 0.007113
8.84292 6.10715 12.61637 0.003617 0.002187 0.000626
7.21401 7.45742 11.64897 0.002230 0.004879 -0.005974
9.27260 8.56468 12.61031 -0.003617 -0.010293 -0.004850
10.26261 8.50580 0.05949 -0.002544 -0.000398 0.006152
11.25189 9.47891 0.10426 0.003067 0.001108 0.000639
11.23357 10.53443 12.73426 0.014481 0.010520 -0.000466
10.21264 10.63690 11.78952 0.006550 0.005637 -0.000745
9.23459 9.65042 11.72078 -0.004846 -0.004801 -0.001457
12.58134 11.97458 0.46232 -0.000756 -0.008728 -0.016187
0.44928 12.10488 0.84174 -0.005195 0.000596 0.006852
0.76431 12.50316 2.14680 -0.002779 -0.004787 -0.008250
13.20182 12.80344 3.03553 0.004560 0.004407 -0.001282
11.86921 12.77909 2.60193 -0.007484 -0.001242 0.005772
11.55319 12.35075 1.32885 0.000012 -0.003405 -0.011582
12.54505 12.32580 5.32925 -0.002021 -0.003773 -0.001391
12.60314 13.03838 6.61044 0.007063 0.001117 -0.014936
0.19002 0.48377 6.54556 -0.001683 -0.008691 -0.010942
0.67253 0.53422 5.12046 -0.000162 -0.002989 -0.001666
0.61287 1.17088 7.68044 0.000182 0.000952 0.003433
13.31476 0.96662 8.83001 -0.008774 0.000273 0.009424
12.14893 0.20563 8.80545 0.011099 0.011691 0.015624
11.78001 12.89716 7.71564 -0.004231 -0.002479 0.001394
11.45580 0.30904 10.10156 -0.003085 -0.005960 -0.016888
0.04657 1.49164 10.24511 0.003034 -0.003013 -0.002346
11.91978 1.47212 12.26112 -0.005175 -0.000991 0.012912
10.56947 1.48301 12.65831 -0.007085 0.005062 -0.004590
10.20135 1.92970 0.38856 0.001214 0.006386 0.000983
11.17122 2.39559 1.27743 -0.011400 0.009599 0.018714
12.51744 2.35871 0.90638 -0.002022 0.006486 0.004684
12.89278 1.88990 13.18862 -0.002787 -0.004762 -0.015318
9.77763 3.38876 3.04757 0.013604 -0.005575 0.004099
8.82156 4.03731 2.25840 0.003481 -0.003318 -0.009095
7.76245 4.71888 2.86524 -0.007877 -0.000735 0.009854
7.64514 4.75516 4.25358 -0.013876 0.010148 -0.003593
8.59752 4.09028 5.03934 -0.004885 0.001971 -0.006821
9.65178 3.40735 4.44548 0.001880 0.000787 -0.008079
5.41108 5.37315 5.43257 0.017662 0.014787 0.002266
5.13376 6.51343 6.38197 0.003378 0.006701 0.002428
6.24228 7.36884 6.37312 -0.002459 -0.007630 -0.007241
7.18650 6.88214 5.34341 0.000320 0.003448 0.001971
6.38625 8.44981 7.24008 0.008465 0.000522 -0.005252
5.31705 8.65636 8.10011 -0.002963 -0.003529 -0.006210
4.16398 7.86954 8.06109 0.001457 0.000260 -0.004511
4.04039 6.76638 7.21226 -0.010967 -0.005969 0.001577
3.16320 8.49086 8.97674 -0.004925 -0.000020 -0.002954
5.11833 9.75648 9.07449 -0.014532 -0.007367 -0.002509
3.05598 10.78115 10.05276 0.005354 -0.002543 -0.001476
1.69188 10.93650 9.78297 -0.002377 -0.000267 -0.002013
1.02413 12.10680 10.13533 -0.004559 -0.004394 0.000432
1.72883 13.18556 10.67704 -0.001489 0.000981 0.001102
3.05878 12.98715 11.06395 -0.004849 -0.000064 0.000235
3.71497 11.78959 10.77828 -0.002087 -0.005735 -0.005447
1.50340 3.63652 10.08613 0.029521 0.002485 0.027996
0.10011 3.06757 10.24815 0.005429 -0.028139 -0.034762
12.57280 3.59683 9.26301 0.003051 0.011526 -0.007792
12.96834 4.30881 8.18185 0.019814 0.003651 -0.004581
0.90684 4.52830 7.89822 -0.019619 -0.004150 -0.000348
1.86572 4.18038 8.78626 -0.015209 -0.009747 -0.006394
11.08567 5.88134 7.97448 0.011332 0.009154 -0.027654
10.87350 7.00264 7.05405 -0.005603 0.008167 -0.011025
11.51416 6.71157 5.84048 -0.000439 0.005859 -0.001314
12.29979 5.46616 6.02934 -0.008350 0.002595 0.015747
11.38727 7.53209 4.72182 -0.011116 0.003888 0.021115
10.63046 8.68039 4.93388 -0.001430 -0.007177 0.008524
10.10861 9.01677 6.18530 0.005821 -0.011796 0.000455
10.18772 8.18543 7.29037 0.018498 -0.014484 -0.012668
9.33050 10.26325 6.05765 -0.003527 0.004408 -0.008563
10.09723 9.66164 3.95282 -0.001566 0.006481 -0.007903
8.61352 11.69127 4.17101 -0.008988 0.002012 -0.002748
7.82389 11.57928 3.02256 -0.007247 0.006382 -0.005827
7.03475 12.65167 2.60514 -0.007236 0.004667 -0.006391
7.03725 0.36928 3.35052 0.003878 -0.003908 0.002376
7.87042 0.49395 4.46854 -0.011446 -0.000563 -0.014934
8.65867 12.90245 4.87362 -0.006912 0.010099 -0.003040
5.58947 1.72907 1.95197 0.011169 -0.009333 0.003541
4.40439 2.46109 2.06225 -0.015458 0.010755 -0.017450
3.75649 2.87061 0.89976 0.016431 -0.014777 -0.006873
4.27278 2.54532 13.17956 0.000062 0.004320 0.014921
5.45589 1.81165 13.09400 -0.009318 -0.000850 0.003446
6.13362 1.41006 0.70638 -0.003388 -0.003165 -0.017477
12.07604 6.87538 11.01692 -0.000502 0.011426 -0.003135
3.38546 8.50159 1.85735 0.004763 0.005292 0.017261
6.18650 2.14719 8.89083 -0.000336 0.000818 -0.002028
8.41251 7.44582 12.40767 0.006410 0.001033 -0.000168
13.37956 13.01913 4.43390 -0.001006 0.001333 0.010938
12.27948 1.05467 10.94470 0.002860 0.010182 0.004562
6.72308 5.62819 4.92424 0.002993 0.000591 -0.006866
3.76236 9.65996 9.51305 -0.009830 -0.003394 -0.005643
12.04911 5.04178 7.37908 0.006774 -0.020771 0.013315
9.30496 10.57304 4.69410 0.005528 -0.009754 -0.001319
3.79442 11.10418 6.74117 -0.008728 -0.002920 0.007812
12.18835 4.86173 12.17842 -0.002674 -0.016789 0.008365
12.54440 8.97743 10.13969 -0.004252 0.013269 -0.015145
3.07976 6.25559 2.47285 0.000717 0.001438 -0.000912
3.31924 10.49657 0.61733 0.005216 0.002730 -0.003508
12.26136 11.48052 12.74214 0.006684 0.001586 -0.001890
7.74819 1.04214 10.25564 -0.002539 0.005559 0.006685
4.81290 3.82651 8.01572 0.005247 0.004450 0.001062
9.75762 5.74398 13.33839 0.005968 0.003733 0.001491
6.50692 8.42995 11.43097 0.012396 -0.001119 -0.007855
10.92216 2.77428 2.58958 0.001510 -0.000816 0.000369
11.93009 11.29541 5.08813 0.005096 0.004724 0.000378
1.50674 1.26425 4.61743 0.002091 0.000374 0.009009
10.34818 13.31171 10.35199 -0.004977 0.003313 0.004284
2.27599 3.69984 11.04964 -0.015021 -0.009365 -0.026297
1.23018 1.00468 10.88307 -0.003861 0.002012 -0.000255
4.71261 4.42511 5.14136 -0.016866 -0.017690 -0.004441
8.17877 7.44526 4.90160 -0.007307 -0.005807 0.005514
2.02711 8.08668 9.19599 -0.000892 -0.005611 -0.002325
5.92828 10.59981 9.41142 0.008860 0.005843 -0.003098
6.21352 1.44295 3.15269 0.013459 0.011115 0.022393
10.53982 5.68141 9.05771 -0.021740 -0.010351 0.036247
13.04414 4.89728 5.25063 0.007595 -0.008618 -0.009777
8.77411 10.88268 6.96125 0.002092 -0.001479 0.001603
10.24157 9.67899 2.74515 -0.004869 -0.003423 0.013842
1.36011 9.90965 11.98558 0.000387 -0.005430 0.000885
1.03990 5.27051 0.48721 0.000843 0.007799 -0.000726
5.22074 10.36937 2.42704 0.002593 0.002077 0.006822
5.39180 11.62923 4.56183 0.003864 0.002014 0.002237
2.21893 9.22825 6.21629 -0.005760 -0.000736 0.005906
2.06057 7.95644 4.08509 0.001519 0.006385 -0.000246
6.50572 11.57746 6.73179 0.000863 0.005458 0.004956
7.52362 0.09052 7.76169 0.007292 0.002061 0.000121
3.61078 1.72047 8.54963 -0.003235 0.008539 0.003347
2.58590 13.15240 7.52765 0.004383 0.001098 0.002438
5.38879 6.20205 9.72247 0.011605 -0.006414 -0.000798
8.92505 3.29643 11.92710 -0.006414 0.003575 0.003273
10.27569 7.69547 0.78011 -0.003217 -0.001625 0.006035
12.01657 9.43321 0.87819 -0.001253 0.003639 -0.001514
10.17736 11.48611 11.10974 0.010142 -0.002997 -0.001522
8.44391 9.73743 10.97674 -0.000706 0.000569 -0.009236
1.24748 11.84334 0.14747 0.009856 0.002032 -0.002258
1.80507 12.53634 2.46967 0.011080 -0.001974 -0.001717
11.06979 13.07046 3.28265 0.001546 0.003996 -0.002299
10.51431 12.27995 1.00904 0.009132 0.006257 0.000431
1.47908 1.83016 7.65017 0.002009 -0.003613 -0.001782
10.91511 12.23193 7.74719 0.001077 0.000906 -0.004133
9.80376 1.10875 11.98137 -0.003173 0.000492 -0.004843
9.15286 1.89155 0.68291 -0.002304 -0.000041 -0.005833
13.27456 2.67506 1.62569 0.001621 0.000257 -0.002305
0.48050 1.85149 12.93545 0.004995 -0.002071 0.002845
8.94006 4.07776 1.17871 -0.001860 -0.000833 0.004146
7.04116 5.25821 2.25002 -0.013279 0.001919 -0.007519
8.51974 4.13238 6.12785 -0.005106 0.001987 0.009826
10.40793 2.90153 5.04801 -0.002518 0.002152 -0.002647
7.25924 9.10235 7.24874 -0.005979 -0.001826 -0.001731
3.14493 6.14873 7.19481 0.005653 -0.001644 -0.004025
1.11571 10.13609 9.32607 -0.001021 -0.002051 -0.002753
13.42556 12.13256 9.97288 0.003910 -0.003318 0.001836
3.58908 0.31811 11.57936 -0.005159 -0.007887 -0.002851
4.75498 11.66974 11.06950 -0.002248 -0.002071 -0.002057
13.24506 3.36808 11.25860 -0.004117 0.010610 0.021798
11.51642 3.43233 9.46988 -0.007293 0.000589 0.008815
1.17666 5.00513 6.95568 0.001369 0.000957 -0.005120
2.91815 4.39171 8.60237 0.007798 -0.003181 -0.003947
11.81765 7.27630 3.75316 -0.001004 0.003001 -0.004218
9.73640 8.43444 8.25085 -0.000152 -0.001138 0.010741
7.80115 10.63995 2.47104 0.001180 -0.006249 -0.001957
6.38304 12.53613 1.73961 0.014293 0.005290 0.016486
7.85509 1.43103 5.02172 0.000618 -0.004659 -0.004059
9.28354 12.99568 5.75893 0.009808 0.002551 0.013896
4.02301 2.71280 3.05221 -0.003058 0.006549 0.022537
2.83939 3.45527 0.98057 -0.014285 0.013898 0.008109
5.86849 1.53277 12.12434 0.002751 -0.004348 -0.004433
7.06903 0.85885 0.62499 0.010345 -0.009528 0.000050
11.29790 6.62117 10.40000 -0.007897 -0.006889 -0.002131
3.74962 2.86805 12.28174 -0.012594 0.001670 -0.006605
-----------------------------------------------------------------------------------
total drift: -0.017526 -0.053814 0.044772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6247277001 eV
energy without entropy= -1428.6738552937 energy(sigma->0) = -1428.64110356
d Force = 0.3921827E-04[ 0.293E-05, 0.755E-04] d Energy = 0.3779557E-04 0.142E-05
d Force = 0.7888383E+00[ 0.789E+00, 0.789E+00] d Ewald = 0.7888381E+00 0.240E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1081838E-03 (-0.1210432E-01)
number of electron 692.0000078 magnetization
augmentation part 29.5097014 magnetization
free energy = -0.142862484071E+04 energy without entropy= -0.142867394468E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2146993E-03 (-0.2604357E-03)
number of electron 692.0000078 magnetization
augmentation part 29.5096873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9327
0.9327
free energy = -0.142862505541E+04 energy without entropy= -0.142867415805E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1427779E-04 (-0.5584418E-05)
number of electron 692.0000078 magnetization
augmentation part 29.5096924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5080
0.9914 2.0247
free energy = -0.142862504113E+04 energy without entropy= -0.142867412921E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.1013963E-05 (-0.2758878E-05)
number of electron 692.0000078 magnetization
augmentation part 29.5096924 magnetization
free energy = -0.142862504012E+04 energy without entropy= -0.142867410229E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1522 2 -55.2429 3 -55.2603 4 -57.1722 5 -55.1076
6 -55.3111 7 -55.3265 8 -55.2110 9 -57.2498 10 -57.2721
11 -55.3613 12 -54.4441 13 -54.3257 14 -55.8753 15 -54.3772
16 -54.4948 17 -55.6872 18 -54.2636 19 -54.3662 20 -55.4093
21 -54.4200 22 -54.2579 23 -57.4289 24 -55.5405 25 -55.5380
26 -57.4728 27 -55.4417 28 -55.5468 29 -55.5114 30 -55.3596
31 -57.4067 32 -57.4560 33 -55.3282 34 -54.1330 35 -54.0836
36 -55.4455 37 -53.8929 38 -54.1558 39 -55.5850 40 -54.1513
41 -54.3207 42 -55.2691 43 -54.2805 44 -54.1412 45 -57.3187
46 -55.3454 47 -55.4281 48 -57.3135 49 -55.2950 50 -55.4975
51 -55.2662 52 -55.2124 53 -56.9544 54 -57.5120 55 -55.3829
56 -54.2139 57 -54.3041 58 -55.7116 59 -54.1866 60 -54.2848
61 -55.9933 62 -54.4000 63 -54.5729 64 -55.4191 65 -54.6772
66 -54.5177 67 -57.2350 68 -55.4060 69 -55.4043 70 -57.2943
71 -55.2433 72 -55.3472 73 -55.3953 74 -55.3268 75 -57.3339
76 -57.1803 77 -55.3212 78 -54.1838 79 -54.2375 80 -55.7626
81 -54.1509 82 -54.2008 83 -56.4633 84 -55.0496 85 -55.0443
86 -56.0569 87 -55.1953 88 -54.6335 89 -57.8837 90 -55.6148
91 -55.6194 92 -57.7312 93 -55.4277 94 -55.4559 95 -55.4355
96 -55.4151 97 -57.3593 98 -57.3078 99 -55.4612 100 -54.5565
101 -54.4466 102 -55.8814 103 -54.3291 104 -54.5326 105 -55.4812
106 -53.8069 107 -53.8687 108 -53.6700 109 -53.9955 110 -54.0638
111 -70.2737 112 -70.6305 113 -70.9114 114 -70.8775 115 -70.7020
116 -70.5783 117 -70.6070 118 -70.7012 119 -71.2007 120 -70.8095
121 -77.2651 122 -75.8434 123 -75.8179 124 -75.9501 125 -76.0075
126 -76.8698 127 -76.1011 128 -76.1929 129 -76.1467 130 -76.1580
131 -77.3044 132 -76.0992 133 -75.9487 134 -75.5363 135 -75.7624
136 -77.1983 137 -75.8641 138 -76.0281 139 -76.0169 140 -75.8882
141 -77.1511 142 -76.7049 143 -76.4551 144 -76.0740 145 -75.9995
146 -37.9603 147 -38.1172 148 -37.6283 149 -37.6383 150 -37.7623
151 -37.7701 152 -37.4822 153 -37.5175 154 -37.7597 155 -37.6592
156 -38.4097 157 -38.2176 158 -37.2910 159 -37.4164 160 -36.9690
161 -37.2957 162 -37.3414 163 -37.4334 164 -37.5864 165 -37.4502
166 -38.2988 167 -38.1277 168 -37.2501 169 -37.7276 170 -37.4189
171 -37.4477 172 -37.6328 173 -37.7333 174 -38.0433 175 -37.8687
176 -38.1804 177 -38.2703 178 -37.2781 179 -37.6890 180 -37.3849
181 -37.2105 182 -37.8933 183 -38.1249 184 -38.1956 185 -37.7559
186 -38.3396 187 -38.3758 188 -37.7155 189 -37.7576 190 -37.6114
191 -37.8267 192 -36.9063 193 -37.0656 194 -37.3476 195 -37.5944
196 -39.8461 197 -36.8269
E-fermi : -0.4055 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9993 2.00000
2 -22.6727 2.00000
3 -22.6624 2.00000
4 -22.6264 2.00000
5 -22.6104 2.00000
6 -22.5769 2.00000
7 -22.5756 2.00000
8 -22.5425 2.00000
9 -22.4749 2.00000
10 -22.4489 2.00000
11 -22.4039 2.00000
12 -22.4014 2.00000
13 -22.3532 2.00000
14 -22.2893 2.00000
15 -22.2281 2.00000
16 -22.1026 2.00000
17 -22.0870 2.00000
18 -21.9856 2.00000
19 -21.9361 2.00000
20 -21.8985 2.00000
21 -21.8845 2.00000
22 -21.8703 2.00000
23 -21.7999 2.00000
24 -21.7432 2.00000
25 -21.4937 2.00000
26 -20.2836 2.00000
27 -19.9506 2.00000
28 -19.8875 2.00000
29 -19.8831 2.00000
30 -19.7767 2.00000
31 -19.7368 2.00000
32 -19.7355 2.00000
33 -19.6938 2.00000
34 -19.6500 2.00000
35 -19.3854 2.00000
36 -18.1703 2.00000
37 -18.1019 2.00000
38 -17.9782 2.00000
39 -17.9319 2.00000
40 -17.7520 2.00000
41 -17.2889 2.00000
42 -17.1343 2.00000
43 -17.1185 2.00000
44 -16.9819 2.00000
45 -16.9078 2.00000
46 -16.8485 2.00000
47 -16.7674 2.00000
48 -16.6905 2.00000
49 -16.5933 2.00000
50 -16.4157 2.00000
51 -16.0272 2.00000
52 -15.9569 2.00000
53 -15.8619 2.00000
54 -15.7557 2.00000
55 -15.6242 2.00000
56 -15.3664 2.00000
57 -15.2820 2.00000
58 -15.2513 2.00000
59 -15.0687 2.00000
60 -15.0094 2.00000
61 -14.9939 2.00000
62 -14.7871 2.00000
63 -14.7580 2.00000
64 -14.7253 2.00000
65 -14.4256 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.49698 115.75472 -2886.25179 -168.19538 2274.18580 1137.50197
Hartree 6021.08620 9686.93856 6569.94390 -300.70673 1164.58643 216.70228
E(xc) -2772.65263 -2774.41179 -2771.94049 1.03623 5.80238 4.93054
Local -10844.31509-18525.14170-12368.33657 496.49773 -3367.27085 -1273.99100
n-local -1259.80460 -1258.76473 -1258.08593 -8.22588 0.13598 -5.23808
augment 137.11424 139.33928 140.84386 -0.37413 2.27752 0.24828
Kinetic 11613.10944 11703.95733 11659.05783 -18.01012 -81.44130 -75.75660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1450331 -16.5139445 -18.9548100 2.0217244 -1.7240410 4.3973857
in kB -13.1382712 -10.7701327 -12.3620265 1.3185366 -1.1243922 2.8679053
external PRESSURE = -12.0901435 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.316E+02 -.249E+02 0.330E+02 -.318E+02 0.296E+02 -.367E+02 0.232E+00 -.469E+01 0.371E+01 -.157E-04 0.729E-04 -.292E-03
0.403E+02 -.270E+02 0.358E+02 -.446E+02 0.276E+02 -.398E+02 0.432E+01 -.575E+00 0.399E+01 -.116E-03 -.226E-03 -.210E-03
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0.451E+02 -.289E+02 -.229E+02 -.495E+02 0.304E+02 0.265E+02 0.433E+01 -.155E+01 -.356E+01 -.142E-03 -.979E-04 0.178E-03
0.748E+02 -.201E+01 0.101E+02 -.804E+02 0.163E+01 -.118E+02 0.559E+01 0.387E+00 0.168E+01 -.151E-03 -.495E-04 0.607E-04
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0.484E+02 0.326E+02 -.636E+01 -.531E+02 -.362E+02 0.658E+01 0.469E+01 0.360E+01 -.228E+00 0.766E-04 -.298E-04 -.798E-04
0.652E+02 0.181E+02 0.125E+02 -.694E+02 -.203E+02 -.163E+02 0.417E+01 0.218E+01 0.375E+01 0.130E-03 0.212E-03 0.208E-04
0.653E+02 0.123E+02 -.882E+01 -.709E+02 -.125E+02 0.104E+02 0.557E+01 0.230E+00 -.155E+01 0.544E-04 0.197E-03 -.500E-04
-.623E+02 -.318E+02 -.499E+02 0.664E+02 0.335E+02 0.537E+02 -.402E+01 -.166E+01 -.385E+01 0.143E-03 0.176E-03 -.655E-04
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0.122E+02 -.734E+01 0.422E+02 -.115E+02 0.766E+01 -.481E+02 -.694E+00 -.316E+00 0.588E+01 -.934E-05 -.102E-03 0.362E-03
0.486E+02 -.344E+02 0.471E+02 -.524E+02 0.373E+02 -.504E+02 0.387E+01 -.286E+01 0.327E+01 0.196E-03 -.232E-03 0.214E-03
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0.554E+02 0.319E+02 0.184E+02 -.603E+02 -.353E+02 -.185E+02 0.485E+01 0.338E+01 0.101E+00 0.420E-04 0.331E-03 0.384E-04
0.414E+02 0.311E+02 0.385E+02 -.447E+02 -.355E+02 -.409E+02 0.323E+01 0.444E+01 0.243E+01 0.305E-03 0.209E-03 -.202E-05
0.480E+02 0.298E+02 0.109E+02 -.539E+02 -.298E+02 -.117E+02 0.588E+01 0.189E-01 0.847E+00 0.445E-03 -.154E-03 -.608E-04
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0.240E+02 -.181E+02 -.573E+02 -.264E+02 0.195E+02 0.625E+02 0.241E+01 -.140E+01 -.521E+01 0.502E-04 0.493E-04 -.194E-03
0.229E+02 0.501E+02 0.552E+02 -.230E+02 -.551E+02 -.582E+02 0.594E-01 0.505E+01 0.300E+01 -.114E-03 0.611E-05 0.232E-03
0.379E+02 0.216E+02 0.618E+02 -.414E+02 -.223E+02 -.664E+02 0.350E+01 0.631E+00 0.464E+01 -.971E-05 -.332E-04 0.208E-03
-.330E-01 -.465E+02 -.373E+02 -.805E-01 0.516E+02 0.403E+02 0.114E+00 -.507E+01 -.295E+01 -.145E-03 -.238E-03 -.174E-03
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0.381E+02 -.162E+02 -.446E+02 -.401E+02 0.176E+02 0.499E+02 0.206E+01 -.139E+01 -.536E+01 0.184E-03 -.322E-04 -.160E-03
0.442E+02 -.295E+02 -.177E+02 -.491E+02 0.327E+02 0.182E+02 0.483E+01 -.311E+01 -.453E+00 0.190E-04 0.550E-04 -.389E-04
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-.396E+02 0.361E+02 0.210E+02 0.446E+02 -.391E+02 -.215E+02 -.494E+01 0.293E+01 0.496E+00 0.203E-04 -.410E-04 0.146E-03
0.555E+02 0.270E+01 0.318E+02 -.611E+02 -.456E+01 -.362E+02 0.554E+01 0.185E+01 0.436E+01 -.357E-03 -.253E-03 -.170E-03
0.101E+02 -.183E+02 0.172E+02 -.130E+02 0.201E+02 -.221E+02 0.292E+01 -.181E+01 0.485E+01 0.903E-04 -.206E-03 -.282E-04
-----------------------------------------------------------------------------------------------
0.929E+01 0.427E+01 0.601E+02 -.115E-11 0.593E-12 -.604E-13 -.929E+01 -.429E+01 -.600E+02 -.215E-01 -.228E-01 -.247E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61191 5.98453 11.93676 0.011093 0.001768 0.007551
0.30265 6.68566 12.54181 0.007216 0.001361 0.006033
0.39294 7.95892 11.96050 0.006170 -0.002657 0.003936
12.78748 8.07185 10.92499 0.005872 -0.007624 0.012717
1.31539 8.90327 12.39725 0.001331 0.001086 0.001060
2.12249 8.49071 13.45145 -0.003360 -0.003056 0.004702
2.04364 7.20947 0.47858 -0.001865 0.005812 -0.000965
1.13798 6.25541 0.02961 0.001491 0.000792 0.006149
2.88600 7.18316 1.70204 -0.009642 -0.006537 0.000116
3.01172 9.32369 0.75884 -0.010331 -0.005369 -0.003460
3.64959 9.08009 3.13067 -0.004297 0.000051 -0.001567
4.58752 10.10114 3.27010 0.001019 0.001810 -0.002402
4.67942 10.81187 4.46837 0.012449 0.005947 -0.013071
3.82782 10.47987 5.51961 -0.004240 0.013298 0.011742
2.89425 9.44416 5.38840 -0.000254 -0.003604 -0.008330
2.80501 8.74504 4.19864 -0.003316 -0.002568 -0.002770
4.47340 12.27822 7.04637 0.002878 0.003374 -0.000675
5.86148 12.38071 7.08256 -0.003637 0.002987 0.004588
6.44057 0.03485 7.66791 0.006578 0.006288 -0.000844
5.62856 1.03877 8.19797 0.004426 0.000358 0.009629
4.23622 0.94306 8.11788 0.001018 0.001650 -0.002294
3.66361 13.29609 7.53817 0.010153 0.000044 0.001385
7.17339 2.05911 9.90774 -0.003599 -0.009693 -0.001117
7.29527 3.43056 10.47408 0.000111 0.005658 0.008969
6.34378 4.24702 9.85455 0.004701 0.014853 0.011891
5.66106 3.44975 8.81354 -0.002719 -0.006541 -0.010637
6.14496 5.58054 10.20029 -0.001367 0.010040 -0.004794
7.01654 6.06339 11.16882 0.000554 -0.005234 -0.005236
7.98850 5.25438 11.76308 -0.005945 -0.005524 -0.006346
8.15183 3.90705 11.46045 0.007727 0.005958 0.007129
8.84324 6.10736 12.61611 0.002807 0.000655 0.001184
7.21471 7.45781 11.64827 0.001063 0.001244 -0.005128
9.27303 8.56467 12.61006 0.001119 -0.003773 -0.002074
10.26264 8.50597 0.05974 -0.004181 -0.003046 0.005438
11.25203 9.47893 0.10472 0.004149 0.003124 0.000295
11.23411 10.53434 12.73455 0.007500 0.006784 -0.002948
10.21342 10.63683 11.78950 0.008045 0.003187 0.003635
9.23536 9.65043 11.72054 -0.005835 -0.004737 -0.002339
12.58155 11.97445 0.46240 -0.007315 -0.005347 -0.009363
0.44929 12.10476 0.84203 -0.001945 -0.002173 -0.003399
0.76423 12.50305 2.14679 0.004916 -0.001069 0.004482
13.20189 12.80364 3.03556 -0.005483 0.003123 0.004005
11.86910 12.77930 2.60207 0.002051 -0.006189 -0.006596
11.55324 12.35068 1.32879 0.006419 0.001465 -0.000212
12.54502 12.32576 5.32947 -0.000520 -0.001997 -0.005022
12.60321 13.03827 6.61053 0.003064 -0.000091 -0.009189
0.19019 0.48348 6.54578 0.000797 -0.005908 -0.010583
0.67265 0.53398 5.12065 -0.000183 -0.001250 -0.000200
0.61301 1.17071 7.68064 -0.001808 -0.000441 0.000409
13.31463 0.96662 8.82997 -0.006625 0.001076 0.015924
12.14888 0.20571 8.80543 0.003763 0.004973 0.010348
11.77978 12.89708 7.71555 0.004063 0.006659 0.005855
11.45564 0.30917 10.10150 -0.004509 -0.006371 -0.016074
0.04630 1.49156 10.24525 0.007929 -0.001584 -0.004942
11.91946 1.47219 12.26109 -0.001850 -0.001102 0.011065
10.56917 1.48323 12.65795 -0.008979 0.004185 -0.001423
10.20109 1.93000 0.38814 -0.000161 0.006599 0.004129
11.17092 2.39589 1.27715 -0.012868 0.007139 0.013414
12.51713 2.35889 0.90630 -0.002815 0.005309 0.001729
12.89245 1.88986 13.18861 -0.006770 -0.003363 -0.010314
9.77727 3.38894 3.04701 0.011243 -0.003891 0.002087
8.82113 4.03732 2.25768 0.003800 -0.003750 -0.000398
7.76214 4.71875 2.86497 -0.005914 -0.001054 0.008395
7.64509 4.75512 4.25340 -0.013556 0.007373 -0.011884
8.59746 4.09028 5.03895 -0.004377 0.001995 -0.004125
9.65155 3.40750 4.44493 -0.000409 0.002072 -0.017331
5.41122 5.37300 5.43237 0.010715 0.004969 -0.002039
5.13374 6.51333 6.38156 0.000776 0.005719 0.004604
6.24223 7.36873 6.37275 -0.003597 -0.006016 -0.003570
7.18664 6.88202 5.34334 -0.005587 -0.002780 0.000050
6.38605 8.44971 7.23973 0.005873 -0.000074 -0.003826
5.31683 8.65615 8.09978 -0.001138 -0.004323 -0.007735
4.16386 7.86922 8.06082 0.000531 -0.002189 -0.006733
4.04029 6.76612 7.21194 -0.007666 -0.007118 -0.001123
3.16301 8.49035 8.97635 -0.006559 0.002183 0.000090
5.11791 9.75627 9.07401 -0.011420 -0.005916 -0.002095
3.05574 10.78088 10.05251 0.000964 -0.003458 -0.003933
1.69154 10.93631 9.78269 0.001842 -0.001511 -0.001382
1.02381 12.10657 10.13520 -0.002480 -0.003759 0.000915
1.72859 13.18526 10.67708 -0.005656 0.003212 -0.000354
3.05854 12.98696 11.06378 -0.007025 -0.002623 -0.001701
3.71464 11.78944 10.77795 0.001142 -0.008992 -0.005243
1.50368 3.63608 10.08598 0.031234 0.002189 0.013265
0.10043 3.06764 10.24802 0.000526 -0.031467 -0.021672
12.57304 3.59694 9.26324 0.001783 0.012992 -0.012100
12.96858 4.30865 8.18176 0.009516 0.002127 0.001502
0.90687 4.52798 7.89805 -0.012434 0.001359 -0.009724
1.86593 4.17966 8.78584 -0.021382 -0.007550 -0.007359
11.08566 5.88118 7.97454 0.005509 0.006971 -0.014031
10.87355 7.00268 7.05417 -0.004493 0.002060 -0.007072
11.51402 6.71154 5.84052 0.000965 0.002752 0.002146
12.29955 5.46605 6.02930 -0.004557 -0.000495 0.014867
11.38708 7.53212 4.72206 -0.006771 0.002818 0.008728
10.63034 8.68039 4.93422 -0.002536 -0.004415 0.004154
10.10848 9.01674 6.18557 0.005701 -0.007005 -0.002096
10.18793 8.18545 7.29063 0.011404 -0.010380 -0.003436
9.33034 10.26332 6.05772 -0.006010 0.003628 0.001357
10.09704 9.66162 3.95302 -0.002826 0.004538 0.001260
8.61333 11.69121 4.17119 -0.011306 0.000511 -0.009250
7.82378 11.57937 3.02261 -0.007244 0.007766 -0.004555
7.03464 12.65179 2.60514 0.002403 0.004023 0.004124
7.03742 0.36926 3.35074 0.000669 -0.004144 -0.003903
7.87059 0.49373 4.46872 -0.013989 -0.000182 -0.018850
8.65872 12.90226 4.87366 -0.002331 0.010583 0.004484
5.58963 1.72922 1.95219 0.010143 -0.009716 -0.004821
4.40456 2.46138 2.06251 -0.008844 0.005912 -0.007669
3.75676 2.87050 0.90001 0.002855 -0.005517 -0.002479
4.27249 2.54521 13.17983 -0.000940 0.004902 -0.002387
5.45549 1.81146 13.09387 -0.007388 -0.001771 0.006651
6.13335 1.41010 0.70631 -0.002206 -0.004897 -0.017068
12.07611 6.87515 11.01721 -0.001656 0.009527 -0.004240
3.38530 8.50184 1.85777 0.004991 0.002870 0.013274
6.18654 2.14720 8.89129 -0.002482 0.000103 -0.005253
8.41308 7.44604 12.40723 0.000970 -0.002409 -0.000331
13.37938 13.01917 4.43416 0.004564 0.002349 0.000598
12.27918 1.05482 10.94476 0.006083 0.008736 -0.001027
6.72317 5.62792 4.92395 -0.001503 0.010990 0.000617
3.76206 9.65961 9.51259 -0.010901 0.001673 -0.001494
12.04908 5.04155 7.37913 0.005603 -0.016415 0.011273
9.30456 10.57301 4.69426 0.011509 -0.014689 -0.001429
3.79466 11.10446 6.74144 -0.010399 -0.003854 0.009086
12.18866 4.86139 12.17876 -0.001167 -0.010780 0.006523
12.54457 8.97719 10.13984 -0.003119 0.009747 -0.011434
3.07948 6.25574 2.47328 0.001745 0.003787 -0.001835
3.31948 10.49666 0.61747 0.002613 -0.003340 -0.003425
12.26164 11.48039 12.74245 0.010460 0.002368 -0.008361
7.74765 1.04209 10.25648 0.000389 0.002463 0.006901
4.81349 3.82664 8.01550 0.001211 0.004675 -0.000523
9.75801 5.74403 13.33798 0.004389 0.004777 0.002556
6.50788 8.43035 11.42972 0.010133 0.000136 -0.004766
10.92183 2.77474 2.58900 0.003982 -0.002211 0.008542
11.93010 11.29544 5.08826 0.001748 0.000306 -0.000527
1.50693 1.26401 4.61767 0.001014 -0.000297 0.008290
10.34799 13.31181 10.35183 -0.003571 0.003102 0.004489
2.27676 3.69898 11.04898 -0.013589 -0.006342 -0.016510
1.22985 1.00439 10.88331 -0.002952 0.002665 -0.000972
4.71264 4.42481 5.14127 -0.009698 -0.007357 -0.001335
8.17888 7.44508 4.90167 -0.002416 -0.003102 0.003215
2.02697 8.08610 9.19569 -0.000081 -0.003762 -0.001502
5.92782 10.59976 9.41071 0.009144 0.005885 -0.000464
6.21394 1.44304 3.15262 0.012902 0.013383 0.027933
10.53965 5.68111 9.05794 -0.012818 -0.005918 0.019583
13.04382 4.89706 5.25050 0.005616 -0.006041 -0.007522
8.77397 10.88265 6.96153 0.004971 -0.003222 -0.004789
10.24123 9.67884 2.74546 -0.002313 -0.002673 0.003576
1.36027 9.90963 11.98575 -0.000463 -0.007365 0.000600
1.03968 5.27068 0.48781 0.000886 0.006482 -0.000608
5.22108 10.36962 2.42737 0.002291 0.002223 0.006651
5.39176 11.62962 4.56171 0.001952 -0.000340 0.003489
2.21856 9.22909 6.21645 -0.004654 -0.000913 0.005236
2.06056 7.95738 4.08546 -0.002887 0.001078 -0.001839
6.50595 11.57762 6.73197 0.000686 0.004327 0.004532
7.52375 0.09080 7.76166 0.008039 0.001539 0.000433
3.61083 1.72063 8.54969 -0.003969 0.009943 0.004180
2.58615 13.15261 7.52771 0.001605 0.000268 0.002181
5.38938 6.20227 9.72173 0.012104 -0.006768 -0.000067
8.92480 3.29647 11.92780 -0.008663 0.005525 0.001834
10.27527 7.69575 0.78055 -0.002817 -0.000495 0.004876
12.01642 9.43340 0.87899 -0.002037 0.003080 -0.002170
10.17858 11.48614 11.10996 0.008716 -0.001495 -0.004141
8.44494 9.73748 10.97624 -0.001033 0.000373 -0.009289
1.24758 11.84307 0.14789 0.009499 0.002076 -0.002290
1.80510 12.53605 2.46966 0.007874 -0.001812 -0.002277
11.06968 13.07075 3.28254 -0.001120 0.004941 0.000731
10.51439 12.28009 1.00926 0.005675 0.004973 -0.002781
1.47918 1.82998 7.65049 0.002999 -0.003213 -0.002313
10.91472 12.23224 7.74686 -0.001147 -0.001729 -0.003300
9.80337 1.10890 11.98112 -0.001764 0.001133 -0.005066
9.15249 1.89196 0.68221 -0.000939 0.000016 -0.004822
13.27412 2.67551 1.62558 0.002619 -0.000455 -0.001810
0.48010 1.85123 12.93600 0.010630 -0.002624 -0.001160
8.93960 4.07775 1.17805 -0.002355 -0.000484 0.002975
7.04076 5.25796 2.24985 -0.014877 0.003076 -0.007580
8.51981 4.13239 6.12742 -0.005042 0.001796 0.011602
10.40782 2.90181 5.04689 0.003293 -0.001938 0.003747
7.25887 9.10236 7.24845 -0.003716 -0.000581 -0.001713
3.14500 6.14825 7.19434 0.005209 -0.001157 -0.003374
1.11537 10.13600 9.32557 -0.000631 -0.002041 -0.002137
13.42529 12.13240 9.97257 0.003401 -0.003113 0.002297
3.58885 0.31793 11.57887 -0.002798 -0.005029 -0.000212
4.75469 11.66969 11.06901 -0.001091 -0.002344 -0.001736
13.24575 3.36815 11.25880 -0.003957 0.009255 0.016566
11.51666 3.43237 9.47047 -0.005345 0.001801 0.007251
1.17643 5.00533 6.95533 0.000465 -0.004665 0.003978
2.91822 4.39103 8.60164 0.010372 -0.003358 -0.003413
11.81739 7.27638 3.75306 -0.004196 0.004793 0.003809
9.73663 8.43455 8.25140 0.003568 -0.003514 0.003001
7.80125 10.64019 2.47099 0.000590 -0.008857 -0.003029
6.38317 12.53639 1.73974 0.009151 0.004627 0.009721
7.85536 1.43060 5.02179 0.000736 0.002217 -0.000085
9.28385 12.99530 5.75893 0.007164 0.003050 0.011334
4.02344 2.71325 3.05272 -0.002057 0.005814 0.016321
2.83968 3.45532 0.98112 -0.012420 0.012459 0.006739
5.86790 1.53232 12.12412 0.001778 -0.003638 -0.001861
7.06864 0.85873 0.62456 0.010603 -0.009457 0.001372
11.29789 6.62077 10.40024 -0.003696 -0.005125 0.000530
3.74903 2.86794 12.28183 -0.008603 -0.000954 0.002436
-----------------------------------------------------------------------------------
total drift: -0.018139 -0.046045 0.039220
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6250401159 eV
energy without entropy= -1428.6741022917 energy(sigma->0) = -1428.64139417
d Force = 0.2897812E-03[ 0.197E-03, 0.383E-03] d Energy = 0.3124157E-03-0.226E-04
d Force =-0.1337989E+01[-0.134E+01,-0.134E+01] d Ewald =-0.1337989E+01-0.747E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000312 1 .order -0.000290 -0.000383 -0.000197
(g-gl).g = 0.196E-02 g.g = 0.176E-02 gl.gl = 0.160E-02
g(Force) = 0.176E-02 g(Stress)= 0.000E+00 ortho =-0.208E-04
gamma = 1.22646
trial = 0.22065
opt step = 0.45421 (harmonic = 0.45421) maximal distance =0.00250147
next E = -1428.625122 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4104607E-04 (-0.1352613E-01)
number of electron 692.0000080 magnetization
augmentation part 29.5100868 magnetization
free energy = -0.142862500008E+04 energy without entropy= -0.142867403857E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2338534E-03 (-0.2849740E-03)
number of electron 692.0000080 magnetization
augmentation part 29.5100326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
0.9700
free energy = -0.142862523394E+04 energy without entropy= -0.142867426446E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1404312E-04 (-0.6428675E-05)
number of electron 692.0000080 magnetization
augmentation part 29.5100168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5184
0.9811 2.0556
free energy = -0.142862521989E+04 energy without entropy= -0.142867423645E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3441819E-06 (-0.2989581E-05)
number of electron 692.0000080 magnetization
augmentation part 29.5100168 magnetization
free energy = -0.142862522024E+04 energy without entropy= -0.142867420442E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1520 2 -55.2432 3 -55.2608 4 -57.1719 5 -55.1082
6 -55.3116 7 -55.3268 8 -55.2113 9 -57.2504 10 -57.2727
11 -55.3619 12 -54.4446 13 -54.3260 14 -55.8759 15 -54.3775
16 -54.4948 17 -55.6872 18 -54.2635 19 -54.3661 20 -55.4092
21 -54.4200 22 -54.2577 23 -57.4285 24 -55.5400 25 -55.5375
26 -57.4725 27 -55.4414 28 -55.5465 29 -55.5110 30 -55.3594
31 -57.4064 32 -57.4561 33 -55.3277 34 -54.1330 35 -54.0835
36 -55.4455 37 -53.8923 38 -54.1554 39 -55.5853 40 -54.1510
41 -54.3208 42 -55.2692 43 -54.2806 44 -54.1411 45 -57.3187
46 -55.3453 47 -55.4280 48 -57.3131 49 -55.2950 50 -55.4974
51 -55.2662 52 -55.2126 53 -56.9544 54 -57.5121 55 -55.3827
56 -54.2136 57 -54.3037 58 -55.7115 59 -54.1861 60 -54.2844
61 -55.9931 62 -54.3999 63 -54.5725 64 -55.4186 65 -54.6767
66 -54.5168 67 -57.2345 68 -55.4060 69 -55.4045 70 -57.2947
71 -55.2433 72 -55.3471 73 -55.3955 74 -55.3269 75 -57.3341
76 -57.1798 77 -55.3217 78 -54.1843 79 -54.2377 80 -55.7627
81 -54.1509 82 -54.2011 83 -56.4632 84 -55.0497 85 -55.0445
86 -56.0570 87 -55.1953 88 -54.6330 89 -57.8838 90 -55.6153
91 -55.6197 92 -57.7315 93 -55.4279 94 -55.4558 95 -55.4357
96 -55.4154 97 -57.3593 98 -57.3085 99 -55.4610 100 -54.5564
101 -54.4462 102 -55.8815 103 -54.3288 104 -54.5326 105 -55.4809
106 -53.8064 107 -53.8678 108 -53.6691 109 -53.9949 110 -54.0630
111 -70.2730 112 -70.6318 113 -70.9109 114 -70.8781 115 -70.7019
116 -70.5786 117 -70.6069 118 -70.7014 119 -71.2008 120 -70.8102
121 -77.2658 122 -75.8432 123 -75.8174 124 -75.9503 125 -76.0074
126 -76.8714 127 -76.1008 128 -76.1929 129 -76.1464 130 -76.1582
131 -77.3053 132 -76.0994 133 -75.9484 134 -75.5361 135 -75.7626
136 -77.1978 137 -75.8628 138 -76.0294 139 -76.0170 140 -75.8876
141 -77.1511 142 -76.7037 143 -76.4552 144 -76.0730 145 -76.0010
146 -37.9602 147 -38.1177 148 -37.6290 149 -37.6373 150 -37.7626
151 -37.7718 152 -37.4826 153 -37.5176 154 -37.7602 155 -37.6601
156 -38.4093 157 -38.2166 158 -37.2905 159 -37.4162 160 -36.9697
161 -37.2953 162 -37.3414 163 -37.4325 164 -37.5881 165 -37.4512
166 -38.2993 167 -38.1292 168 -37.2500 169 -37.7269 170 -37.4191
171 -37.4492 172 -37.6340 173 -37.7332 174 -38.0436 175 -37.8707
176 -38.1809 177 -38.2704 178 -37.2782 179 -37.6894 180 -37.3864
181 -37.2105 182 -37.8920 183 -38.1243 184 -38.1927 185 -37.7561
186 -38.3373 187 -38.3733 188 -37.7161 189 -37.7602 190 -37.6134
191 -37.8261 192 -36.9045 193 -37.0635 194 -37.3469 195 -37.5931
196 -39.8440 197 -36.8234
E-fermi : -0.4051 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9968 2.00000
2 -22.6717 2.00000
3 -22.6639 2.00000
4 -22.6267 2.00000
5 -22.6129 2.00000
6 -22.5774 2.00000
7 -22.5758 2.00000
8 -22.5431 2.00000
9 -22.4732 2.00000
10 -22.4494 2.00000
11 -22.4041 2.00000
12 -22.4014 2.00000
13 -22.3531 2.00000
14 -22.2931 2.00000
15 -22.2271 2.00000
16 -22.1030 2.00000
17 -22.0871 2.00000
18 -21.9861 2.00000
19 -21.9361 2.00000
20 -21.8980 2.00000
21 -21.8842 2.00000
22 -21.8691 2.00000
23 -21.7998 2.00000
24 -21.7420 2.00000
25 -21.4952 2.00000
26 -20.2825 2.00000
27 -19.9507 2.00000
28 -19.8884 2.00000
29 -19.8839 2.00000
30 -19.7770 2.00000
31 -19.7371 2.00000
32 -19.7361 2.00000
33 -19.6939 2.00000
34 -19.6500 2.00000
35 -19.3845 2.00000
36 -18.1709 2.00000
37 -18.1016 2.00000
38 -17.9783 2.00000
39 -17.9321 2.00000
40 -17.7521 2.00000
41 -17.2893 2.00000
42 -17.1346 2.00000
43 -17.1188 2.00000
44 -16.9825 2.00000
45 -16.9081 2.00000
46 -16.8489 2.00000
47 -16.7676 2.00000
48 -16.6906 2.00000
49 -16.5933 2.00000
50 -16.4154 2.00000
51 -16.0275 2.00000
52 -15.9573 2.00000
53 -15.8625 2.00000
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55 -15.6247 2.00000
56 -15.3660 2.00000
57 -15.2821 2.00000
58 -15.2506 2.00000
59 -15.0687 2.00000
60 -15.0096 2.00000
61 -14.9941 2.00000
62 -14.7871 2.00000
63 -14.7583 2.00000
64 -14.7257 2.00000
65 -14.4259 2.00000
66 -14.3436 2.00000
67 -14.2918 2.00000
68 -14.2229 2.00000
69 -14.2009 2.00000
70 -14.1793 2.00000
71 -14.0898 2.00000
72 -14.0306 2.00000
73 -13.9917 2.00000
74 -13.9750 2.00000
75 -13.9303 2.00000
76 -13.8715 2.00000
77 -13.7162 2.00000
78 -13.6552 2.00000
79 -13.4941 2.00000
80 -13.3904 2.00000
81 -13.0467 2.00000
82 -12.9235 2.00000
83 -12.8915 2.00000
84 -12.7868 2.00000
85 -12.6645 2.00000
86 -12.5668 2.00000
87 -12.5500 2.00000
88 -12.5105 2.00000
89 -12.4497 2.00000
90 -12.2895 2.00000
91 -12.1754 2.00000
92 -12.0077 2.00000
93 -11.9675 2.00000
94 -11.7467 2.00000
95 -11.7008 2.00000
96 -11.6248 2.00000
97 -11.4693 2.00000
98 -11.4548 2.00000
99 -11.3310 2.00000
100 -11.2081 2.00000
101 -11.1701 2.00000
102 -11.0745 2.00000
103 -11.0469 2.00000
104 -10.9954 2.00000
105 -10.9779 2.00000
106 -10.9008 2.00000
107 -10.8354 2.00000
108 -10.6936 2.00000
109 -10.6541 2.00000
110 -10.5725 2.00000
111 -10.5514 2.00000
112 -10.5318 2.00000
113 -10.4222 2.00000
114 -10.3798 2.00000
115 -10.3389 2.00000
116 -10.2743 2.00000
117 -10.2683 2.00000
118 -10.2054 2.00000
119 -10.1888 2.00000
120 -10.1056 2.00000
121 -10.0610 2.00000
122 -10.0070 2.00000
123 -9.9228 2.00000
124 -9.8037 2.00000
125 -9.7127 2.00000
126 -9.5755 2.00000
127 -9.4762 2.00000
128 -9.4205 2.00000
129 -9.3303 2.00000
130 -9.2198 2.00000
131 -9.1765 2.00000
132 -9.1189 2.00000
133 -9.0998 2.00000
134 -9.0460 2.00000
135 -8.9526 2.00000
136 -8.8657 2.00000
137 -8.8205 2.00000
138 -8.8034 2.00000
139 -8.7900 2.00000
140 -8.7126 2.00000
141 -8.7004 2.00000
142 -8.4671 2.00000
143 -8.4028 2.00000
144 -8.3544 2.00000
145 -8.2862 2.00000
146 -8.1459 2.00000
147 -8.1076 2.00000
148 -8.0792 2.00000
149 -8.0165 2.00000
150 -7.9034 2.00000
151 -7.8666 2.00000
152 -7.8463 2.00000
153 -7.7982 2.00000
154 -7.7820 2.00000
155 -7.7113 2.00000
156 -7.6706 2.00000
157 -7.6260 2.00000
158 -7.5747 2.00000
159 -7.5296 2.00000
160 -7.4252 2.00000
161 -7.3939 2.00000
162 -7.3466 2.00000
163 -7.3012 2.00000
164 -7.2179 2.00000
165 -7.1946 2.00000
166 -7.1596 2.00000
167 -7.1420 2.00000
168 -7.1242 2.00000
169 -7.1178 2.00000
170 -7.1038 2.00000
171 -7.0559 2.00000
172 -7.0325 2.00000
173 -7.0218 2.00000
174 -7.0045 2.00000
175 -6.9629 2.00000
176 -6.9363 2.00000
177 -6.9123 2.00000
178 -6.8883 2.00000
179 -6.8549 2.00000
180 -6.8230 2.00000
181 -6.8156 2.00000
182 -6.7964 2.00000
183 -6.7490 2.00000
184 -6.7410 2.00000
185 -6.6916 2.00000
186 -6.6869 2.00000
187 -6.6613 2.00000
188 -6.6397 2.00000
189 -6.5914 2.00000
190 -6.5724 2.00000
191 -6.5248 2.00000
192 -6.4799 2.00000
193 -6.4621 2.00000
194 -6.4428 2.00000
195 -6.3976 2.00000
196 -6.3837 2.00000
197 -6.3792 2.00000
198 -6.3574 2.00000
199 -6.3367 2.00000
200 -6.2940 2.00000
201 -6.2700 2.00000
202 -6.2262 2.00000
203 -6.1963 2.00000
204 -6.1809 2.00000
205 -6.1462 2.00000
206 -6.1256 2.00000
207 -6.1069 2.00000
208 -6.1011 2.00000
209 -6.0518 2.00000
210 -6.0241 2.00000
211 -6.0040 2.00000
212 -5.9952 2.00000
213 -5.9518 2.00000
214 -5.9443 2.00000
215 -5.9177 2.00000
216 -5.9090 2.00000
217 -5.8915 2.00000
218 -5.8700 2.00000
219 -5.8513 2.00000
220 -5.8292 2.00000
221 -5.7992 2.00000
222 -5.7709 2.00000
223 -5.7552 2.00000
224 -5.7134 2.00000
225 -5.6898 2.00000
226 -5.6838 2.00000
227 -5.6384 2.00000
228 -5.6190 2.00000
229 -5.5784 2.00000
230 -5.5515 2.00000
231 -5.5323 2.00000
232 -5.5207 2.00000
233 -5.5171 2.00000
234 -5.4620 2.00000
235 -5.4503 2.00000
236 -5.4029 2.00000
237 -5.3812 2.00000
238 -5.3590 2.00000
239 -5.3303 2.00000
240 -5.3086 2.00000
241 -5.2856 2.00000
242 -5.2563 2.00000
243 -5.2432 2.00000
244 -5.2073 2.00000
245 -5.1947 2.00000
246 -5.1789 2.00000
247 -5.1177 2.00000
248 -5.1050 2.00000
249 -5.0915 2.00000
250 -5.0802 2.00000
251 -5.0571 2.00000
252 -5.0109 2.00000
253 -4.9810 2.00000
254 -4.9635 2.00000
255 -4.9410 2.00000
256 -4.9201 2.00000
257 -4.8543 2.00000
258 -4.8431 2.00000
259 -4.8165 2.00000
260 -4.7833 2.00000
261 -4.7683 2.00000
262 -4.7390 2.00000
263 -4.6962 2.00000
264 -4.6441 2.00000
265 -4.6318 2.00000
266 -4.5630 2.00000
267 -4.4906 2.00000
268 -4.3973 2.00000
269 -4.3478 2.00000
270 -4.3176 2.00000
271 -4.2960 2.00000
272 -4.1483 2.00000
273 -4.1428 2.00000
274 -4.1139 2.00000
275 -4.0822 2.00000
276 -3.9924 2.00000
277 -3.9911 2.00000
278 -3.8674 2.00000
279 -3.8119 2.00000
280 -3.7140 2.00000
281 -3.6047 2.00000
282 -3.5610 2.00000
283 -3.4541 2.00000
284 -3.4459 2.00000
285 -3.4257 2.00000
286 -3.4110 2.00000
287 -3.2750 2.00000
288 -3.1393 2.00000
289 -3.0580 2.00000
290 -2.9878 2.00000
291 -2.9376 2.00000
292 -2.9113 2.00000
293 -2.8709 2.00000
294 -2.8694 2.00000
295 -2.8498 2.00000
296 -2.8121 2.00000
297 -2.7851 2.00000
298 -2.7539 2.00000
299 -2.7424 2.00000
300 -2.6835 2.00000
301 -2.6381 2.00000
302 -2.6310 2.00000
303 -2.6021 2.00000
304 -2.5640 2.00000
305 -2.5151 2.00000
306 -2.4956 2.00000
307 -2.4761 2.00000
308 -2.3949 2.00000
309 -2.3801 2.00000
310 -2.3765 2.00000
311 -2.3578 2.00000
312 -2.3241 2.00000
313 -2.3051 2.00000
314 -2.2944 2.00000
315 -2.2367 2.00000
316 -2.2206 2.00000
317 -2.1914 2.00000
318 -2.0780 2.00000
319 -1.9905 2.00000
320 -1.9397 2.00000
321 -1.8972 2.00000
322 -1.8661 2.00000
323 -1.8531 2.00000
324 -1.8195 2.00000
325 -1.8081 2.00000
326 -1.7930 2.00000
327 -1.7782 2.00000
328 -1.7483 2.00000
329 -1.6928 2.00000
330 -1.6474 2.00000
331 -1.6400 2.00000
332 -1.5659 2.00000
333 -1.5551 2.00000
334 -1.5094 2.00000
335 -1.5038 2.00000
336 -1.4710 2.00000
337 -1.4579 2.00000
338 -1.4134 2.00000
339 -1.3954 2.00000
340 -1.3214 2.00000
341 -1.2102 2.00000
342 -0.8982 2.00270
343 -0.7289 2.04438
344 -0.6449 2.07071
345 -0.5615 1.97073
346 -0.5427 1.91149
347 0.4823 -0.00000
348 0.5889 -0.00000
349 0.7865 -0.00000
350 0.8436 -0.00000
351 1.0202 -0.00000
352 1.1460 -0.00000
353 1.6002 -0.00000
354 1.6230 -0.00000
355 1.7713 -0.00000
356 1.7939 -0.00000
357 1.8410 -0.00000
358 1.9120 -0.00000
359 1.9244 -0.00000
360 2.1144 -0.00000
361 2.1749 -0.00000
362 2.6802 -0.00000
363 2.9209 -0.00000
364 3.0171 -0.00000
365 3.0281 -0.00000
366 3.0750 -0.00000
367 3.1709 -0.00000
368 3.1907 -0.00000
369 3.2288 -0.00000
370 3.3021 -0.00000
371 3.3183 -0.00000
372 3.3551 -0.00000
373 3.3812 -0.00000
374 3.4795 -0.00000
375 3.5464 -0.00000
376 3.5471 -0.00000
377 3.5850 -0.00000
378 3.6089 -0.00000
379 3.6865 -0.00000
380 3.7749 -0.00000
381 3.8158 -0.00000
382 3.9887 -0.00000
383 4.0717 -0.00000
384 4.1692 -0.00000
385 4.3941 -0.00000
386 4.5658 -0.00000
387 4.6051 -0.00000
388 4.6309 -0.00000
389 4.6548 -0.00000
390 4.6693 -0.00000
391 4.7214 -0.00000
392 4.7583 -0.00000
393 4.8000 -0.00000
394 4.8241 -0.00000
395 4.8652 -0.00000
396 4.9358 0.00000
397 4.9570 0.00000
398 4.9843 0.00000
399 5.0050 0.00000
400 5.0263 0.00000
401 5.0403 0.00000
402 5.0911 0.00000
403 5.1026 0.00000
404 5.1340 0.00000
405 5.2166 0.00000
406 5.2453 0.00000
407 5.3711 0.00000
408 5.4112 0.00000
409 5.4642 0.00000
410 5.5297 0.00000
411 5.6017 0.00000
412 5.6659 0.00000
413 5.7018 0.00000
414 5.7980 0.00000
415 5.8711 0.00000
416 5.9398 0.00000
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420 6.1736 0.00000
421 6.2161 0.00000
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431 6.7029 0.00000
432 6.7147 0.00000
433 6.7291 0.00000
434 6.7828 0.00000
435 6.7866 0.00000
436 6.8502 0.00000
437 6.8813 0.00000
438 6.9170 0.00000
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444 7.1309 0.00000
445 7.1403 0.00000
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447 7.1916 0.00000
448 7.2249 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.128 -4.360 -0.451 -0.034 -0.314 -0.105 -0.004 -0.070
-4.360 2.234 0.285 0.054 0.240 0.067 0.003 0.045
-0.451 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035
-0.034 0.054 -0.198 1.401 0.209 -0.039 0.119 0.027
-0.314 0.240 0.247 0.209 1.524 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.21330 116.34456 -2885.70980 -167.29304 2274.23879 1137.70292
Hartree 6021.50302 9687.59897 6570.24256 -300.12511 1164.60357 216.69442
E(xc) -2772.66336 -2774.42147 -2771.94776 1.03750 5.80202 4.93156
Local -10845.00553-18526.39464-12369.16899 495.05688 -3367.32584 -1274.14789
n-local -1259.81738 -1258.77989 -1258.10533 -8.22618 0.13907 -5.24383
augment 137.11398 139.33869 140.84442 -0.37515 2.27757 0.24689
Kinetic 11613.20765 11704.02652 11659.07032 -18.05931 -81.42254 -75.77742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0605456 -16.4728784 -18.9602089 2.0155775 -1.6873576 4.4066740
in kB -13.0831698 -10.7433501 -12.3655476 1.3145277 -1.1004679 2.8739629
external PRESSURE = -12.0640225 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.131E+02 -.774E+02 0.527E+02 0.142E+02 0.797E+02 -.352E+01 -.114E+01 -.228E+01 0.598E-04 -.237E-02 0.157E-02
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-----------------------------------------------------------------------------------------------
0.932E+01 0.424E+01 0.600E+02 0.211E-11 0.166E-11 -.576E-12 -.931E+01 -.426E+01 -.599E+02 -.242E-01 -.251E-01 -.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61217 5.98427 11.93711 0.003775 -0.000365 0.003102
0.30273 6.68549 12.54196 0.012509 0.000920 0.011899
0.39307 7.95869 11.96066 0.007837 0.000518 0.003813
12.78769 8.07160 10.92527 -0.000425 -0.005271 0.005382
1.31548 8.90314 12.39731 0.003432 0.001804 0.003352
2.12261 8.49066 13.45160 -0.003337 -0.002390 0.006131
2.04365 7.20947 0.47890 -0.001530 0.008738 -0.001330
1.13792 6.25541 0.02997 0.002696 0.002388 0.005898
2.88589 7.18341 1.70251 -0.011293 -0.011190 0.000466
3.01179 9.32375 0.75912 -0.009836 0.000130 -0.006405
3.64969 9.08052 3.13092 -0.005740 -0.001766 0.000071
4.58771 10.10145 3.27033 -0.000710 0.000417 -0.003673
4.67935 10.81214 4.46856 0.019729 0.012418 -0.012800
3.82792 10.48032 5.51995 -0.006859 0.012013 0.010669
2.89415 9.44485 5.38872 0.001242 -0.006253 -0.012338
2.80509 8.74569 4.19891 -0.001729 0.002973 0.001526
4.47362 12.27846 7.04674 0.002642 -0.000057 -0.003201
5.86166 12.38076 7.08280 0.000039 0.006883 0.005653
6.44072 0.03495 7.66804 0.005209 0.008734 0.001845
5.62872 1.03883 8.19836 0.000696 -0.000686 0.006701
4.23629 0.94328 8.11802 0.006468 -0.000738 -0.001800
3.66378 13.29626 7.53835 0.011830 0.003633 0.003049
7.17308 2.05909 9.90850 -0.004114 -0.008113 -0.004105
7.29514 3.43057 10.47450 0.001568 0.007852 0.011630
6.34396 4.24709 9.85458 0.004752 0.019540 0.014586
5.66129 3.44984 8.81363 0.000054 -0.008222 -0.009003
6.14533 5.58078 10.19996 -0.001119 0.008763 -0.006525
7.01689 6.06375 11.16848 -0.000459 -0.005999 -0.006151
7.98854 5.25470 11.76306 -0.003196 -0.011374 -0.006514
8.15167 3.90716 11.46088 0.007994 0.007088 0.007428
8.84358 6.10759 12.61583 0.002299 -0.000750 0.001402
7.21546 7.45823 11.64752 0.000158 -0.001976 -0.005226
9.27348 8.56465 12.60980 0.006714 0.003530 0.000619
10.26267 8.50615 0.06000 -0.005792 -0.006301 0.004884
11.25218 9.47894 0.10521 0.005005 0.005398 0.000164
11.23469 10.53425 12.73486 0.000243 0.002487 -0.005334
10.21424 10.63676 11.78949 0.010094 0.000946 0.007970
9.23618 9.65044 11.72028 -0.006420 -0.004297 -0.004103
12.58178 11.97430 0.46248 -0.014960 -0.001785 -0.002449
0.44930 12.10462 0.84234 0.001568 -0.005260 -0.014224
0.76414 12.50294 2.14677 0.013057 0.002902 0.018264
13.20197 12.80384 3.03559 -0.016271 0.001958 0.009638
11.86898 12.77952 2.60221 0.012463 -0.010910 -0.019163
11.55330 12.35060 1.32873 0.013028 0.006641 0.011739
12.54498 12.32571 5.32970 0.001037 0.000007 -0.008778
12.60328 13.03816 6.61063 -0.001048 -0.001358 -0.003243
0.19037 0.48318 6.54602 0.004086 -0.003186 -0.009927
0.67278 0.53372 5.12085 0.000334 0.000360 0.001507
0.61316 1.17053 7.68084 -0.003698 -0.001882 -0.002619
13.31449 0.96663 8.82993 -0.004754 0.001372 0.022888
12.14882 0.20580 8.80542 -0.004077 -0.001943 0.004909
11.77954 12.89699 7.71546 0.012671 0.016009 0.010122
11.45547 0.30931 10.10143 -0.006286 -0.006689 -0.015583
0.04603 1.49148 10.24539 0.012864 -0.000521 -0.007190
11.91913 1.47226 12.26106 0.001580 -0.001023 0.009087
10.56885 1.48346 12.65758 -0.011161 0.003561 0.001774
10.20080 1.93032 0.38768 -0.002208 0.007534 0.007024
11.17059 2.39621 1.27684 -0.014665 0.005809 0.007475
12.51680 2.35908 0.90621 -0.003436 0.004370 -0.001165
12.89210 1.88981 13.18860 -0.010854 -0.001970 -0.005332
9.77689 3.38913 3.04642 0.008435 -0.001860 -0.001204
8.82068 4.03732 2.25692 0.004011 -0.004495 0.010009
7.76181 4.71860 2.86468 -0.004092 -0.001483 0.006991
7.64503 4.75508 4.25320 -0.013506 0.004536 -0.021115
8.59738 4.09027 5.03853 -0.003785 0.001944 -0.000924
9.65131 3.40767 4.44434 -0.001132 0.003663 -0.026699
5.41137 5.37285 5.43216 0.003402 -0.005131 -0.006473
5.13373 6.51322 6.38113 -0.001526 0.005179 0.006722
6.24219 7.36862 6.37235 -0.004873 -0.004467 -0.000024
7.18678 6.88190 5.34327 -0.011590 -0.010045 -0.002132
6.38585 8.44960 7.23937 0.003314 -0.000542 -0.002522
5.31659 8.65594 8.09944 0.000570 -0.005258 -0.009636
4.16374 7.86890 8.06054 0.000553 -0.005534 -0.010404
4.04019 6.76585 7.21160 -0.003381 -0.008052 -0.004140
3.16282 8.48981 8.97593 -0.008162 0.005730 0.002967
5.11746 9.75605 9.07350 -0.009297 -0.004739 -0.002851
3.05549 10.78059 10.05224 -0.004000 -0.004336 -0.006382
1.69117 10.93610 9.78240 0.004945 -0.003302 -0.000818
1.02348 12.10633 10.13507 -0.000700 -0.003273 0.001414
1.72833 13.18494 10.67711 -0.010480 0.005663 -0.001843
3.05828 12.98675 11.06360 -0.010682 -0.005831 -0.004911
3.71430 11.78928 10.77761 0.004681 -0.012719 -0.005310
1.50398 3.63562 10.08583 0.034047 0.001761 -0.002157
0.10077 3.06772 10.24788 -0.004387 -0.035193 -0.008088
12.57328 3.59706 9.26349 0.000598 0.014521 -0.016272
12.96883 4.30849 8.18166 -0.000386 -0.000244 0.009136
0.90690 4.52765 7.89788 -0.005019 0.007302 -0.019612
1.86615 4.17891 8.78539 -0.026755 -0.004625 -0.007362
11.08565 5.88101 7.97461 -0.000237 0.004546 -0.000340
10.87362 7.00272 7.05429 -0.003415 -0.004078 -0.002988
11.51388 6.71150 5.84056 0.002145 -0.000261 0.005920
12.29930 5.46592 6.02925 -0.000937 -0.004311 0.014367
11.38688 7.53216 4.72231 -0.001982 0.001178 -0.004781
10.63021 8.68040 4.93458 -0.003873 -0.001691 0.001553
10.10835 9.01671 6.18586 0.006082 -0.002728 -0.004334
10.18815 8.18548 7.29090 0.004354 -0.006340 0.005941
9.33017 10.26339 6.05778 -0.009137 0.002638 0.012523
10.09683 9.66160 3.95324 -0.004430 0.002330 0.010657
8.61314 11.69114 4.17137 -0.014059 -0.001153 -0.016254
7.82366 11.57947 3.02265 -0.007409 0.009242 -0.003277
7.03452 12.65191 2.60513 0.011903 0.003210 0.014089
7.03759 0.36924 3.35098 -0.002947 -0.004738 -0.010652
7.87078 0.49349 4.46890 -0.016861 0.000205 -0.023181
8.65878 12.90206 4.87371 0.002515 0.011142 0.012489
5.58979 1.72937 1.95242 0.008770 -0.010172 -0.013693
4.40475 2.46169 2.06278 -0.001713 0.001528 0.002598
3.75706 2.87039 0.90027 -0.010701 0.004229 0.002520
4.27218 2.54510 13.18011 -0.002120 0.005350 -0.020427
5.45506 1.81126 13.09372 -0.005305 -0.002549 0.010534
6.13305 1.41014 0.70623 -0.001642 -0.006211 -0.017733
12.07618 6.87490 11.01752 -0.002893 0.006870 -0.004876
3.38514 8.50212 1.85822 0.005124 0.000960 0.009939
6.18658 2.14722 8.89179 -0.004257 -0.000640 -0.007641
8.41369 7.44628 12.40677 -0.003649 -0.005356 -0.001014
13.37918 13.01922 4.43443 0.010024 0.003475 -0.009723
12.27886 1.05499 10.94483 0.009000 0.007541 -0.007040
6.72326 5.62765 4.92365 -0.006057 0.021574 0.008044
3.76175 9.65923 9.51209 -0.013320 0.006036 0.002044
12.04904 5.04130 7.37917 0.004379 -0.012128 0.009334
9.30413 10.57298 4.69443 0.017100 -0.020044 -0.000988
3.79492 11.10476 6.74173 -0.011630 -0.003939 0.010922
12.18899 4.86103 12.17912 0.000817 -0.006119 0.005573
12.54474 8.97695 10.13999 -0.001613 0.005667 -0.007390
3.07919 6.25589 2.47374 0.002387 0.007008 -0.002227
3.31973 10.49675 0.61761 0.000369 -0.009692 -0.003056
12.26194 11.48025 12.74277 0.014979 0.003048 -0.014084
7.74707 1.04203 10.25738 0.002641 -0.001117 0.009120
4.81411 3.82679 8.01526 -0.001315 0.005053 -0.002434
9.75843 5.74409 13.33755 0.003636 0.006032 0.002688
6.50889 8.43078 11.42839 0.009697 0.002685 -0.003602
10.92149 2.77522 2.58838 0.004875 -0.002155 0.014775
11.93011 11.29546 5.08841 -0.001791 -0.004199 -0.001148
1.50713 1.26375 4.61792 -0.000069 -0.001909 0.008331
10.34779 13.31193 10.35166 -0.002933 0.002896 0.004214
2.27758 3.69806 11.04828 -0.010857 -0.005437 -0.008682
1.22950 1.00407 10.88356 -0.003633 0.001664 -0.001529
4.71268 4.42450 5.14118 -0.002880 0.001637 0.001285
8.17900 7.44490 4.90175 0.002973 -0.000742 0.000994
2.02682 8.08549 9.19538 0.000109 -0.003849 -0.001663
5.92732 10.59970 9.40995 0.008432 0.006167 0.000433
6.21439 1.44313 3.15254 0.013701 0.015888 0.033640
10.53946 5.68079 9.05818 -0.004505 -0.002172 0.003513
13.04347 4.89683 5.25036 0.002730 -0.003716 -0.005229
8.77383 10.88261 6.96183 0.007632 -0.005209 -0.010311
10.24087 9.67868 2.74579 -0.000758 -0.002155 -0.005094
1.36045 9.90961 11.98593 -0.001373 -0.009559 0.000367
1.03944 5.27086 0.48844 0.000904 0.005123 -0.000415
5.22143 10.36989 2.42772 0.001922 0.002403 0.006534
5.39172 11.63002 4.56158 0.000002 -0.002741 0.004783
2.21818 9.22997 6.21663 -0.003626 -0.001048 0.004627
2.06056 7.95838 4.08586 -0.007458 -0.004308 -0.003544
6.50620 11.57779 6.73216 0.000493 0.003101 0.004066
7.52389 0.09110 7.76163 0.008928 0.001063 0.000746
3.61090 1.72081 8.54975 -0.004855 0.011598 0.005089
2.58642 13.15284 7.52779 -0.001407 -0.000549 0.001871
5.39000 6.20251 9.72094 0.012759 -0.007182 0.000715
8.92454 3.29651 11.92854 -0.011193 0.007742 0.000302
10.27482 7.69603 0.78102 -0.002493 0.000787 0.003659
12.01625 9.43360 0.87983 -0.002755 0.002490 -0.002707
10.17986 11.48616 11.11018 0.007209 0.000180 -0.006949
8.44603 9.73754 10.97571 -0.001276 0.000139 -0.009328
1.24769 11.84280 0.14834 0.009168 0.002126 -0.002379
1.80513 12.53575 2.46965 0.004482 -0.001609 -0.002873
11.06957 13.07105 3.28243 -0.004027 0.006021 0.003957
10.51448 12.28023 1.00950 0.002029 0.003619 -0.006183
1.47929 1.82980 7.65084 0.004057 -0.002736 -0.002865
10.91431 12.23256 7.74652 -0.003704 -0.004543 -0.002440
9.80296 1.10905 11.98086 -0.000485 0.001759 -0.005489
9.15209 1.89241 0.68146 0.000301 0.000166 -0.003782
13.27365 2.67600 1.62547 0.003591 -0.001132 -0.001340
0.47967 1.85096 12.93659 0.016665 -0.003214 -0.005446
8.93912 4.07775 1.17735 -0.002885 -0.000097 0.001301
7.04034 5.25769 2.24967 -0.017019 0.004575 -0.007893
8.51989 4.13240 6.12695 -0.005059 0.001694 0.013689
10.40771 2.90209 5.04571 0.009492 -0.006252 0.010472
7.25849 9.10237 7.24814 -0.001422 0.000667 -0.001713
3.14506 6.14774 7.19384 0.004708 -0.000696 -0.002735
1.11500 10.13591 9.32505 -0.000359 -0.002091 -0.001592
13.42501 12.13224 9.97224 0.002758 -0.002885 0.002748
3.58860 0.31773 11.57835 -0.000418 -0.002110 0.002426
4.75438 11.66964 11.06849 -0.000100 -0.002623 -0.001520
13.24647 3.36823 11.25902 -0.003829 0.007908 0.011196
11.51693 3.43241 9.47111 -0.003149 0.003186 0.005611
1.17618 5.00554 6.95496 -0.000564 -0.010598 0.013734
2.91829 4.39031 8.60086 0.013191 -0.003498 -0.002954
11.81712 7.27647 3.75294 -0.007708 0.006773 0.012423
9.73688 8.43468 8.25198 0.007480 -0.005989 -0.005106
7.80136 10.64045 2.47093 -0.000070 -0.011701 -0.004280
6.38331 12.53666 1.73987 0.003759 0.004052 0.002574
7.85565 1.43015 5.02187 0.000827 0.009693 0.004196
9.28418 12.99491 5.75894 0.004474 0.003610 0.008773
4.02389 2.71372 3.05326 -0.001176 0.005166 0.009908
2.84000 3.45537 0.98171 -0.010627 0.011104 0.005331
5.86727 1.53185 12.12389 0.000677 -0.002867 0.000835
7.06822 0.85860 0.62410 0.010851 -0.009380 0.002675
11.29787 6.62035 10.40049 0.000800 -0.003247 0.003428
3.74841 2.86783 12.28193 -0.004435 -0.003671 0.012007
-----------------------------------------------------------------------------------
total drift: -0.013328 -0.043795 0.038154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6252202383 eV
energy without entropy= -1428.6742044249 energy(sigma->0) = -1428.64154830
d Force = 0.1297902E-03[ 0.513E-04, 0.208E-03] d Energy = 0.1801224E-03-0.503E-04
d Force =-0.1415505E+01[-0.142E+01,-0.142E+01] d Ewald =-0.1415505E+01 0.259E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2636368E-03 (-0.5680647E-02)
number of electron 692.0000080 magnetization
augmentation part 29.5096829 magnetization
free energy = -0.142862548353E+04 energy without entropy= -0.142867450483E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1009826E-03 (-0.1266660E-03)
number of electron 692.0000080 magnetization
augmentation part 29.5098249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
0.9281
free energy = -0.142862558451E+04 energy without entropy= -0.142867462186E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.8249335E-05 (-0.3509059E-05)
number of electron 692.0000080 magnetization
augmentation part 29.5098249 magnetization
free energy = -0.142862557626E+04 energy without entropy= -0.142867461150E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1524 2 -55.2440 3 -55.2615 4 -57.1709 5 -55.1085
6 -55.3122 7 -55.3272 8 -55.2118 9 -57.2504 10 -57.2723
11 -55.3613 12 -54.4442 13 -54.3258 14 -55.8759 15 -54.3770
16 -54.4939 17 -55.6873 18 -54.2639 19 -54.3665 20 -55.4093
21 -54.4202 22 -54.2578 23 -57.4290 24 -55.5397 25 -55.5371
26 -57.4725 27 -55.4409 28 -55.5461 29 -55.5104 30 -55.3590
31 -57.4061 32 -57.4558 33 -55.3275 34 -54.1332 35 -54.0839
36 -55.4452 37 -53.8919 38 -54.1551 39 -55.5854 40 -54.1507
41 -54.3205 42 -55.2691 43 -54.2808 44 -54.1410 45 -57.3190
46 -55.3454 47 -55.4281 48 -57.3131 49 -55.2951 50 -55.4977
51 -55.2665 52 -55.2129 53 -56.9544 54 -57.5112 55 -55.3829
56 -54.2143 57 -54.3041 58 -55.7120 59 -54.1859 60 -54.2840
61 -55.9931 62 -54.4009 63 -54.5733 64 -55.4193 65 -54.6768
66 -54.5163 67 -57.2348 68 -55.4056 69 -55.4042 70 -57.2948
71 -55.2431 72 -55.3469 73 -55.3957 74 -55.3269 75 -57.3349
76 -57.1786 77 -55.3219 78 -54.1849 79 -54.2382 80 -55.7628
81 -54.1507 82 -54.2007 83 -56.4643 84 -55.0480 85 -55.0439
86 -56.0572 87 -55.1958 88 -54.6332 89 -57.8833 90 -55.6153
91 -55.6197 92 -57.7307 93 -55.4274 94 -55.4551 95 -55.4353
96 -55.4154 97 -57.3605 98 -57.3073 99 -55.4609 100 -54.5564
101 -54.4461 102 -55.8809 103 -54.3286 104 -54.5332 105 -55.4799
106 -53.8066 107 -53.8675 108 -53.6691 109 -53.9949 110 -54.0630
111 -70.2726 112 -70.6298 113 -70.9119 114 -70.8778 115 -70.7022
116 -70.5768 117 -70.6095 118 -70.7020 119 -71.2006 120 -70.8106
121 -77.2676 122 -75.8443 123 -75.8146 124 -75.9513 125 -76.0075
126 -76.8725 127 -76.1016 128 -76.1926 129 -76.1464 130 -76.1581
131 -77.3054 132 -76.0997 133 -75.9480 134 -75.5372 135 -75.7657
136 -77.1968 137 -75.8635 138 -76.0285 139 -76.0185 140 -75.8847
141 -77.1502 142 -76.7033 143 -76.4536 144 -76.0761 145 -75.9982
146 -37.9612 147 -38.1191 148 -37.6295 149 -37.6399 150 -37.7605
151 -37.7708 152 -37.4822 153 -37.5181 154 -37.7589 155 -37.6585
156 -38.4120 157 -38.2182 158 -37.2912 159 -37.4175 160 -36.9688
161 -37.2951 162 -37.3417 163 -37.4339 164 -37.5848 165 -37.4494
166 -38.2987 167 -38.1268 168 -37.2510 169 -37.7274 170 -37.4185
171 -37.4463 172 -37.6343 173 -37.7316 174 -38.0420 175 -37.8669
176 -38.1815 177 -38.2724 178 -37.2787 179 -37.6904 180 -37.3850
181 -37.2108 182 -37.8866 183 -38.1221 184 -38.1962 185 -37.7513
186 -38.3376 187 -38.3735 188 -37.7141 189 -37.7593 190 -37.6113
191 -37.8270 192 -36.9032 193 -37.0623 194 -37.3447 195 -37.5914
196 -39.8437 197 -36.8257
E-fermi : -0.4053 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9940 2.00000
2 -22.6723 2.00000
3 -22.6655 2.00000
4 -22.6269 2.00000
5 -22.6151 2.00000
6 -22.5758 2.00000
7 -22.5749 2.00000
8 -22.5439 2.00000
9 -22.4696 2.00000
10 -22.4499 2.00000
11 -22.4041 2.00000
12 -22.4016 2.00000
13 -22.3523 2.00000
14 -22.2944 2.00000
15 -22.2248 2.00000
16 -22.1034 2.00000
17 -22.0871 2.00000
18 -21.9871 2.00000
19 -21.9364 2.00000
20 -21.8995 2.00000
21 -21.8821 2.00000
22 -21.8682 2.00000
23 -21.8001 2.00000
24 -21.7389 2.00000
25 -21.5029 2.00000
26 -20.2815 2.00000
27 -19.9514 2.00000
28 -19.8883 2.00000
29 -19.8845 2.00000
30 -19.7770 2.00000
31 -19.7366 2.00000
32 -19.7350 2.00000
33 -19.6953 2.00000
34 -19.6506 2.00000
35 -19.3832 2.00000
36 -18.1711 2.00000
37 -18.1020 2.00000
38 -17.9781 2.00000
39 -17.9325 2.00000
40 -17.7530 2.00000
41 -17.2895 2.00000
42 -17.1350 2.00000
43 -17.1190 2.00000
44 -16.9830 2.00000
45 -16.9079 2.00000
46 -16.8487 2.00000
47 -16.7676 2.00000
48 -16.6908 2.00000
49 -16.5932 2.00000
50 -16.4150 2.00000
51 -16.0273 2.00000
52 -15.9571 2.00000
53 -15.8626 2.00000
54 -15.7561 2.00000
55 -15.6249 2.00000
56 -15.3663 2.00000
57 -15.2817 2.00000
58 -15.2514 2.00000
59 -15.0688 2.00000
60 -15.0099 2.00000
61 -14.9940 2.00000
62 -14.7873 2.00000
63 -14.7581 2.00000
64 -14.7261 2.00000
65 -14.4260 2.00000
66 -14.3441 2.00000
67 -14.2914 2.00000
68 -14.2228 2.00000
69 -14.2006 2.00000
70 -14.1794 2.00000
71 -14.0899 2.00000
72 -14.0304 2.00000
73 -13.9914 2.00000
74 -13.9745 2.00000
75 -13.9299 2.00000
76 -13.8708 2.00000
77 -13.7161 2.00000
78 -13.6550 2.00000
79 -13.4943 2.00000
80 -13.3903 2.00000
81 -13.0467 2.00000
82 -12.9237 2.00000
83 -12.8908 2.00000
84 -12.7858 2.00000
85 -12.6647 2.00000
86 -12.5665 2.00000
87 -12.5498 2.00000
88 -12.5104 2.00000
89 -12.4500 2.00000
90 -12.2896 2.00000
91 -12.1757 2.00000
92 -12.0077 2.00000
93 -11.9676 2.00000
94 -11.7453 2.00000
95 -11.7017 2.00000
96 -11.6250 2.00000
97 -11.4693 2.00000
98 -11.4548 2.00000
99 -11.3308 2.00000
100 -11.2083 2.00000
101 -11.1705 2.00000
102 -11.0745 2.00000
103 -11.0466 2.00000
104 -10.9958 2.00000
105 -10.9773 2.00000
106 -10.9006 2.00000
107 -10.8358 2.00000
108 -10.6940 2.00000
109 -10.6540 2.00000
110 -10.5727 2.00000
111 -10.5512 2.00000
112 -10.5316 2.00000
113 -10.4221 2.00000
114 -10.3798 2.00000
115 -10.3381 2.00000
116 -10.2739 2.00000
117 -10.2686 2.00000
118 -10.2058 2.00000
119 -10.1882 2.00000
120 -10.1063 2.00000
121 -10.0602 2.00000
122 -10.0071 2.00000
123 -9.9225 2.00000
124 -9.8036 2.00000
125 -9.7128 2.00000
126 -9.5756 2.00000
127 -9.4761 2.00000
128 -9.4204 2.00000
129 -9.3301 2.00000
130 -9.2196 2.00000
131 -9.1764 2.00000
132 -9.1187 2.00000
133 -9.0998 2.00000
134 -9.0457 2.00000
135 -8.9519 2.00000
136 -8.8654 2.00000
137 -8.8202 2.00000
138 -8.8031 2.00000
139 -8.7899 2.00000
140 -8.7117 2.00000
141 -8.6999 2.00000
142 -8.4669 2.00000
143 -8.4028 2.00000
144 -8.3543 2.00000
145 -8.2861 2.00000
146 -8.1460 2.00000
147 -8.1077 2.00000
148 -8.0787 2.00000
149 -8.0167 2.00000
150 -7.9034 2.00000
151 -7.8666 2.00000
152 -7.8464 2.00000
153 -7.7988 2.00000
154 -7.7828 2.00000
155 -7.7116 2.00000
156 -7.6707 2.00000
157 -7.6262 2.00000
158 -7.5749 2.00000
159 -7.5300 2.00000
160 -7.4252 2.00000
161 -7.3938 2.00000
162 -7.3466 2.00000
163 -7.3009 2.00000
164 -7.2178 2.00000
165 -7.1947 2.00000
166 -7.1593 2.00000
167 -7.1418 2.00000
168 -7.1241 2.00000
169 -7.1185 2.00000
170 -7.1040 2.00000
171 -7.0558 2.00000
172 -7.0325 2.00000
173 -7.0218 2.00000
174 -7.0044 2.00000
175 -6.9631 2.00000
176 -6.9364 2.00000
177 -6.9122 2.00000
178 -6.8885 2.00000
179 -6.8550 2.00000
180 -6.8234 2.00000
181 -6.8157 2.00000
182 -6.7965 2.00000
183 -6.7491 2.00000
184 -6.7412 2.00000
185 -6.6914 2.00000
186 -6.6866 2.00000
187 -6.6612 2.00000
188 -6.6395 2.00000
189 -6.5912 2.00000
190 -6.5723 2.00000
191 -6.5245 2.00000
192 -6.4797 2.00000
193 -6.4619 2.00000
194 -6.4425 2.00000
195 -6.3976 2.00000
196 -6.3834 2.00000
197 -6.3790 2.00000
198 -6.3572 2.00000
199 -6.3367 2.00000
200 -6.2939 2.00000
201 -6.2697 2.00000
202 -6.2261 2.00000
203 -6.1962 2.00000
204 -6.1807 2.00000
205 -6.1458 2.00000
206 -6.1257 2.00000
207 -6.1066 2.00000
208 -6.1008 2.00000
209 -6.0518 2.00000
210 -6.0236 2.00000
211 -6.0038 2.00000
212 -5.9947 2.00000
213 -5.9516 2.00000
214 -5.9438 2.00000
215 -5.9177 2.00000
216 -5.9087 2.00000
217 -5.8913 2.00000
218 -5.8693 2.00000
219 -5.8514 2.00000
220 -5.8287 2.00000
221 -5.7989 2.00000
222 -5.7708 2.00000
223 -5.7550 2.00000
224 -5.7131 2.00000
225 -5.6894 2.00000
226 -5.6835 2.00000
227 -5.6383 2.00000
228 -5.6190 2.00000
229 -5.5783 2.00000
230 -5.5513 2.00000
231 -5.5327 2.00000
232 -5.5206 2.00000
233 -5.5170 2.00000
234 -5.4617 2.00000
235 -5.4500 2.00000
236 -5.4022 2.00000
237 -5.3811 2.00000
238 -5.3587 2.00000
239 -5.3302 2.00000
240 -5.3082 2.00000
241 -5.2858 2.00000
242 -5.2566 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3810.65332 116.69461 -2885.01349 -166.86640 2274.30183 1138.01494
Hartree 6021.51804 9688.04845 6570.41612 -299.79074 1164.56906 216.66974
E(xc) -2772.66267 -2774.41938 -2771.94267 1.03796 5.80237 4.93264
Local -10844.67087-18527.22663-12369.93763 494.29412 -3367.33733 -1274.35488
n-local -1259.80323 -1258.76513 -1258.08091 -8.22508 0.14120 -5.24782
augment 137.11383 139.33798 140.84012 -0.37533 2.27713 0.24643
Kinetic 11613.26891 11704.03397 11658.96046 -18.06589 -81.42734 -75.80229
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0749312 -16.4817517 -18.9436262 2.0086597 -1.6730757 4.4587629
in kB -13.0925518 -10.7491371 -12.3547326 1.3100160 -1.0911534 2.9079344
external PRESSURE = -12.0654739 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.406E+02 0.220E+02 0.638E+02 0.429E+02 -.234E+02 -.690E+02 -.230E+01 0.139E+01 0.524E+01 0.339E-03 -.149E-03 -.404E-04
0.240E+02 -.181E+02 -.573E+02 -.264E+02 0.195E+02 0.625E+02 0.241E+01 -.140E+01 -.521E+01 -.509E-03 0.339E-03 -.189E-03
0.229E+02 0.501E+02 0.553E+02 -.229E+02 -.551E+02 -.583E+02 0.564E-01 0.504E+01 0.300E+01 -.527E-04 0.222E-03 0.219E-04
0.379E+02 0.216E+02 0.618E+02 -.414E+02 -.223E+02 -.664E+02 0.350E+01 0.630E+00 0.465E+01 0.632E-04 -.734E-04 -.203E-03
-.669E-01 -.465E+02 -.374E+02 -.460E-01 0.516E+02 0.403E+02 0.112E+00 -.507E+01 -.295E+01 0.195E-03 -.293E-06 0.548E-04
-.274E+02 -.342E+02 -.469E+02 0.307E+02 0.347E+02 0.518E+02 -.331E+01 -.483E+00 -.480E+01 0.326E-04 0.138E-03 0.300E-03
0.380E+02 -.162E+02 -.445E+02 -.401E+02 0.176E+02 0.499E+02 0.205E+01 -.139E+01 -.535E+01 -.336E-03 -.337E-03 -.690E-03
0.442E+02 -.295E+02 -.177E+02 -.491E+02 0.327E+02 0.182E+02 0.482E+01 -.311E+01 -.455E+00 -.237E-04 -.595E-04 -.780E-03
-.140E+02 0.260E+02 0.250E+02 0.162E+02 -.275E+02 -.301E+02 -.218E+01 0.152E+01 0.508E+01 0.263E-04 0.434E-03 0.483E-03
-.396E+02 0.361E+02 0.210E+02 0.446E+02 -.391E+02 -.215E+02 -.494E+01 0.293E+01 0.497E+00 -.301E-03 0.427E-03 0.424E-03
0.555E+02 0.273E+01 0.318E+02 -.610E+02 -.458E+01 -.362E+02 0.554E+01 0.185E+01 0.436E+01 0.597E-03 0.309E-03 0.302E-03
0.101E+02 -.183E+02 0.172E+02 -.130E+02 0.201E+02 -.220E+02 0.293E+01 -.181E+01 0.485E+01 0.482E-04 0.271E-03 -.215E-03
-----------------------------------------------------------------------------------------------
0.936E+01 0.423E+01 0.599E+02 0.886E-12 -.668E-12 0.110E-11 -.936E+01 -.429E+01 -.600E+02 -.141E-01 0.167E-01 0.556E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61237 5.98412 11.93734 -0.001702 -0.004537 0.001592
0.30293 6.68541 12.54220 0.007657 0.000509 0.007604
0.39324 7.95858 11.96080 0.007342 0.000797 0.003295
12.78781 8.07140 10.92549 -0.004782 0.008083 -0.008033
1.31558 8.90309 12.39739 0.003117 -0.001825 0.004657
2.12263 8.49061 13.45176 -0.003449 0.002312 0.003711
2.04363 7.20958 0.47906 -0.002063 0.003162 0.002651
1.13793 6.25544 0.03025 0.004445 0.004046 0.006509
2.88569 7.18340 1.70277 -0.008161 0.002127 -0.001124
3.01170 9.32378 0.75918 -0.005144 -0.002757 0.001108
3.64968 9.08073 3.13106 -0.003383 0.001023 0.002261
4.58780 10.10163 3.27040 -0.002027 0.000264 -0.001207
4.67957 10.81245 4.46850 0.004132 0.005217 0.001458
3.82789 10.48072 5.52027 -0.001491 0.007648 -0.006436
2.89411 9.44515 5.38874 0.000036 0.001637 0.001181
2.80511 8.74609 4.19908 -0.004427 -0.000657 -0.002877
4.47378 12.27859 7.04690 0.001165 -0.001095 -0.001680
5.86175 12.38087 7.08300 0.003466 0.005829 0.004570
6.44087 0.03512 7.66813 0.004638 0.007264 0.003185
5.62882 1.03885 8.19866 0.000131 -0.001478 0.003227
4.23642 0.94339 8.11807 0.003887 0.005600 0.003510
3.66403 13.29640 7.53849 0.004432 0.001711 0.001874
7.17286 2.05898 9.90886 -0.002520 -0.000916 -0.000103
7.29508 3.43068 10.47487 -0.001299 0.004374 0.008488
6.34411 4.24737 9.85478 0.002812 0.003938 0.005985
5.66142 3.44978 8.81356 0.004088 0.001047 -0.001622
6.14553 5.58102 10.19969 0.004950 0.006458 -0.002008
7.01708 6.06386 11.16822 0.000681 -0.001859 -0.004951
7.98852 5.25473 11.76297 0.001541 -0.002450 -0.000478
8.15168 3.90731 11.46121 0.001766 0.001798 0.002050
8.84380 6.10770 12.61570 0.000567 -0.002034 -0.001172
7.21587 7.45843 11.64704 0.002399 -0.005528 -0.005608
9.27382 8.56469 12.60967 0.002944 0.001751 -0.000296
10.26262 8.50617 0.06020 0.001659 0.001876 0.003916
11.25233 9.47902 0.10548 -0.002128 0.000843 -0.001247
11.23501 10.53423 12.73496 0.002581 0.000083 -0.002762
10.21483 10.63674 11.78959 0.000794 -0.001431 0.000102
9.23655 9.65038 11.72009 0.001646 0.001131 -0.003196
12.58172 11.97420 0.46250 -0.001604 0.000065 -0.002161
0.44933 12.10448 0.84232 0.001673 -0.001458 -0.001097
0.76426 12.50291 2.14700 0.000464 0.000650 0.008065
13.20180 12.80398 3.03573 -0.000795 -0.000669 0.002552
11.86907 12.77950 2.60204 0.001999 -0.002627 0.000183
11.55349 12.35065 1.32885 0.000758 0.002358 -0.001375
12.54498 12.32569 5.32971 0.000570 -0.000832 -0.008187
12.60331 13.03808 6.61064 -0.000167 -0.000015 -0.000646
0.19052 0.48298 6.54602 0.002746 -0.001661 -0.002815
0.67286 0.53359 5.12098 0.000603 -0.000062 0.000825
0.61319 1.17041 7.68092 -0.006353 -0.003282 0.002144
13.31436 0.96665 8.83021 0.002416 -0.000179 0.007836
12.14874 0.20582 8.80548 -0.003153 -0.000226 0.004350
11.77957 12.89715 7.71553 0.004428 0.007191 0.003504
11.45530 0.30930 10.10119 -0.003581 -0.000202 -0.003477
0.04604 1.49143 10.24538 0.007726 0.001045 -0.003183
11.91896 1.47229 12.26116 -0.005355 -0.004150 -0.002711
10.56853 1.48364 12.65739 -0.006076 0.004817 0.004446
10.20062 1.93059 0.38753 -0.007090 0.006180 0.002830
11.17023 2.39646 1.27677 -0.002597 0.005710 0.004761
12.51658 2.35924 0.90615 -0.008641 0.003815 -0.002114
12.89176 1.88976 13.18853 0.002783 0.001686 0.003203
9.77679 3.38921 3.04609 0.004402 0.000495 -0.008473
8.82048 4.03727 2.25663 0.001047 -0.002653 0.008126
7.76158 4.71851 2.86462 -0.007635 0.001402 -0.010540
7.64482 4.75511 4.25282 -0.009199 0.002861 -0.003713
8.59730 4.09030 5.03829 -0.005016 0.002973 -0.004503
9.65117 3.40781 4.44367 0.000897 0.001709 -0.004531
5.41150 5.37270 5.43196 -0.004818 -0.003299 -0.003238
5.13370 6.51323 6.38099 -0.003081 -0.002507 0.002355
6.24210 7.36849 6.37213 -0.002690 0.000615 0.002723
7.18671 6.88171 5.34321 -0.002904 0.000565 -0.003414
6.38578 8.44953 7.23913 0.000571 -0.002380 -0.004098
5.31646 8.65575 8.09912 -0.002054 -0.002683 -0.006670
4.16368 7.86865 8.06025 -0.003815 -0.003154 -0.007029
4.04008 6.76560 7.21136 0.000636 -0.004031 -0.003707
3.16260 8.48959 8.97574 -0.003088 0.004646 -0.000460
5.11710 9.75587 9.07319 0.004243 0.007538 0.000191
3.05530 10.78038 10.05201 -0.003687 -0.001973 -0.004631
1.69103 10.93595 9.78223 0.000357 -0.002134 -0.001524
1.02329 12.10615 10.13502 0.000269 -0.003661 0.001643
1.72806 13.18484 10.67711 -0.009264 0.002559 -0.002500
3.05800 12.98656 11.06344 -0.005612 -0.007735 -0.004349
3.71417 11.78903 10.77736 -0.001166 -0.006651 -0.004408
1.50458 3.63539 10.08571 0.000155 -0.009272 -0.022941
0.10090 3.06731 10.24770 -0.000955 -0.018666 0.004386
12.57343 3.59732 9.26341 -0.003597 -0.000418 0.000988
12.96896 4.30840 8.18173 -0.001927 0.006584 -0.001384
0.90685 4.52756 7.89753 -0.005471 -0.000143 -0.006597
1.86592 4.17843 8.78505 -0.002070 0.002462 -0.014495
11.08564 5.88098 7.97465 -0.004362 -0.002430 0.012940
10.87360 7.00269 7.05432 -0.002032 -0.007411 0.002570
11.51383 6.71148 5.84066 0.003297 -0.001860 0.002492
12.29915 5.46580 6.02940 0.008497 -0.011165 0.004002
11.38674 7.53220 4.72238 -0.001615 -0.001308 -0.000277
10.63008 8.68038 4.93480 -0.002496 -0.001523 -0.002683
10.10835 9.01666 6.18596 0.002909 -0.001428 0.005298
10.18832 8.18541 7.29113 0.001991 -0.001046 0.003240
9.32996 10.26346 6.05798 0.004552 -0.013457 0.000213
10.09666 9.66162 3.95350 -0.001422 -0.002643 0.001656
8.61285 11.69109 4.17127 -0.002382 -0.000793 -0.001019
7.82350 11.57964 3.02264 -0.002410 -0.005571 -0.004359
7.03461 12.65202 2.60531 0.002922 0.003500 0.002558
7.03766 0.36917 3.35097 -0.004574 0.002455 -0.007121
7.87066 0.49337 4.46871 -0.003589 0.002912 -0.005107
8.65884 12.90209 4.87389 -0.002753 0.003096 0.002025
5.59000 1.72933 1.95237 0.001752 -0.003244 -0.003698
4.40483 2.46188 2.06297 0.006485 -0.003633 0.005558
3.75708 2.87039 0.90045 -0.013485 0.007554 -0.001640
4.27199 2.54511 13.18001 -0.001719 0.002990 -0.004894
5.45476 1.81112 13.09378 -0.006941 -0.001727 -0.005651
6.13287 1.41008 0.70596 0.007487 -0.012024 -0.002839
12.07619 6.87486 11.01763 0.001993 -0.000400 0.003409
3.38511 8.50228 1.85860 -0.001257 -0.003957 -0.001895
6.18655 2.14722 8.89196 -0.001328 -0.000457 -0.004172
8.41398 7.44634 12.40650 -0.002371 -0.004155 -0.000698
13.37921 13.01929 4.43445 0.004496 0.000668 -0.007300
12.27880 1.05517 10.94477 0.001360 0.001973 -0.007422
6.72324 5.62777 4.92358 -0.005812 0.009537 -0.000146
3.76141 9.65910 9.51185 -0.007956 0.002149 -0.001369
12.04908 5.04101 7.37932 -0.002861 -0.001780 0.004090
9.30412 10.57270 4.69451 0.004003 -0.003139 -0.004107
3.79491 11.10487 6.74203 -0.008298 -0.000218 0.011328
12.18918 4.86076 12.17938 0.005530 0.003812 0.003681
12.54482 8.97688 10.13998 0.002388 -0.005193 0.002952
3.07906 6.25607 2.47396 0.001527 -0.000458 0.003852
3.31988 10.49667 0.61765 0.000198 -0.006486 -0.004478
12.26229 11.48022 12.74277 0.010947 0.001233 -0.011159
7.74679 1.04198 10.25799 -0.000261 -0.001739 0.009583
4.81443 3.82693 8.01510 -0.000808 0.004361 -0.004581
9.75870 5.74419 13.33734 0.003541 0.006175 0.001220
6.50957 8.43106 11.42761 0.010060 0.005695 -0.007039
10.92136 2.77545 2.58823 0.005543 -0.002331 0.012020
11.93009 11.29542 5.08847 -0.000801 -0.002841 -0.001578
1.50724 1.26358 4.61817 0.003915 0.000342 0.006613
10.34764 13.31203 10.35161 -0.003811 0.002579 0.002325
2.27788 3.69749 11.04778 0.011148 -0.004397 0.010404
1.22927 1.00392 10.88368 -0.001125 -0.000634 -0.000486
4.71266 4.42435 5.14114 0.002026 0.003421 0.000610
8.17910 7.44479 4.90181 -0.002816 -0.005473 0.003923
2.02674 8.08510 9.19518 -0.002493 -0.005412 -0.001619
5.92716 10.59976 9.40954 -0.004040 -0.004351 -0.005653
6.21481 1.44339 3.15293 0.007427 0.015720 0.014424
10.53930 5.68059 9.05836 0.001876 0.001026 -0.009556
13.04332 4.89666 5.25022 -0.006999 0.001918 0.004129
8.77385 10.88253 6.96186 -0.001186 0.004081 0.001837
10.24066 9.67857 2.74591 -0.002503 -0.002502 0.001474
1.36052 9.90947 11.98603 -0.001183 -0.006792 -0.000741
1.03933 5.27103 0.48878 0.001113 0.002925 0.001117
5.22166 10.37006 2.42799 0.002699 0.002116 0.003789
5.39170 11.63021 4.56157 0.005428 0.002538 0.004699
2.21792 9.23044 6.21679 0.000201 -0.000473 -0.000625
2.06046 7.95888 4.08603 -0.007400 -0.004257 -0.003630
6.50634 11.57793 6.73231 -0.000120 0.003623 0.004457
7.52408 0.09127 7.76162 0.007845 0.001193 0.000948
3.61087 1.72105 8.54985 -0.000921 0.006956 0.002576
2.58654 13.15296 7.52785 0.002418 0.000070 0.002068
5.39050 6.20255 9.72052 0.007099 -0.001811 -0.003012
8.92425 3.29663 11.92895 -0.007191 0.005637 0.002933
10.27454 7.69620 0.78132 -0.002546 -0.000221 0.004666
12.01612 9.43374 0.88026 -0.001020 0.002326 -0.000921
10.18066 11.48617 11.11022 0.007006 -0.001485 -0.005897
8.44661 9.73758 10.97530 -0.001153 -0.000246 -0.009044
1.24787 11.84267 0.14855 0.009186 0.001456 -0.003863
1.80520 12.53556 2.46961 0.007661 -0.000974 -0.000163
11.06946 13.07129 3.28242 0.002679 0.003007 -0.002731
10.51456 12.28036 1.00956 0.005510 0.003938 -0.004686
1.47940 1.82966 7.65099 0.002800 -0.003737 -0.002839
10.91404 12.23268 7.74630 0.002720 0.000631 -0.001316
9.80273 1.10916 11.98065 -0.001017 0.002227 -0.005483
9.15187 1.89265 0.68100 -0.001130 0.000688 -0.002170
13.27345 2.67624 1.62539 0.003054 -0.001575 -0.001800
0.47966 1.85077 12.93685 0.009055 -0.003261 -0.005428
8.93881 4.07775 1.17698 -0.003562 -0.000010 0.003943
7.03989 5.25760 2.24947 -0.012103 0.001002 -0.004054
8.51987 4.13242 6.12688 -0.004252 0.001230 0.008482
10.40777 2.90217 5.04520 0.004573 -0.002808 0.005917
7.25826 9.10238 7.24795 0.000784 0.001761 -0.001814
3.14516 6.14746 7.19352 0.001054 -0.003182 -0.002588
1.11480 10.13583 9.32474 0.000416 -0.001234 -0.000741
13.42489 12.13211 9.97210 0.001122 -0.003425 0.002644
3.58846 0.31760 11.57810 -0.001427 -0.003647 0.001765
4.75421 11.66957 11.06819 0.002214 -0.003440 -0.001233
13.24682 3.36837 11.25929 -0.000668 0.003026 -0.001766
11.51703 3.43247 9.47152 0.001334 0.005642 0.002519
1.17604 5.00553 6.95493 0.001570 -0.007847 0.006452
2.91850 4.38987 8.60040 -0.000306 -0.006101 -0.001846
11.81688 7.27661 3.75304 -0.006575 0.005978 0.010155
9.73711 8.43467 8.25224 0.008029 -0.006428 -0.005395
7.80141 10.64044 2.47084 -0.001009 -0.005880 -0.001956
6.38344 12.53687 1.73998 0.004185 0.004086 0.003090
7.85582 1.43002 5.02197 -0.000739 0.006787 0.000267
9.28442 12.99474 5.75905 0.002905 0.004777 0.007704
4.02412 2.71405 3.05368 0.000985 0.003904 0.003951
2.84003 3.45554 0.98210 -0.008344 0.009400 0.004532
5.86693 1.53155 12.12377 -0.001558 -0.001662 0.005761
7.06813 0.85840 0.62389 0.007047 -0.007244 0.001557
11.29787 6.62007 10.40067 0.000878 -0.002171 0.002680
3.74801 2.86772 12.28214 -0.006293 -0.002193 0.006907
-----------------------------------------------------------------------------------
total drift: -0.018898 -0.045969 0.022830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6255762642 eV
energy without entropy= -1428.6746114971 energy(sigma->0) = -1428.64192134
d Force = 0.3425856E-03[ 0.220E-03, 0.465E-03] d Energy = 0.3560260E-03-0.134E-04
d Force =-0.6063319E+00[-0.607E+00,-0.606E+00] d Ewald =-0.6063319E+00-0.294E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000356 1 .order -0.000343 -0.000465 -0.000220
(g-gl).g = 0.843E-03 g.g = 0.164E-02 gl.gl = 0.176E-02
g(Force) = 0.164E-02 g(Stress)= 0.000E+00 ortho = 0.219E-03
gamma = 0.47866
trial = 0.26736
opt step = 0.50658 (harmonic = 0.50658) maximal distance =0.00151156
next E = -1428.625661 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.6949718E-05 (-0.4462824E-02)
number of electron 692.0000081 magnetization
augmentation part 29.5094588 magnetization
free energy = -0.142862559146E+04 energy without entropy= -0.142867466376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.7100655E-04 (-0.9359324E-04)
number of electron 692.0000081 magnetization
augmentation part 29.5096116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0093
1.0093
free energy = -0.142862566247E+04 energy without entropy= -0.142867475628E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6167698E-05 (-0.2840298E-05)
number of electron 692.0000081 magnetization
augmentation part 29.5096116 magnetization
free energy = -0.142862565630E+04 energy without entropy= -0.142867474977E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1531 2 -55.2445 3 -55.2621 4 -57.1709 5 -55.1089
6 -55.3127 7 -55.3277 8 -55.2121 9 -57.2503 10 -57.2720
11 -55.3602 12 -54.4433 13 -54.3250 14 -55.8756 15 -54.3763
16 -54.4929 17 -55.6872 18 -54.2641 19 -54.3668 20 -55.4095
21 -54.4205 22 -54.2579 23 -57.4295 24 -55.5394 25 -55.5367
26 -57.4728 27 -55.4402 28 -55.5457 29 -55.5099 30 -55.3583
31 -57.4058 32 -57.4556 33 -55.3276 34 -54.1334 35 -54.0841
36 -55.4450 37 -53.8919 38 -54.1553 39 -55.5855 40 -54.1506
41 -54.3206 42 -55.2692 43 -54.2810 44 -54.1411 45 -57.3192
46 -55.3455 47 -55.4282 48 -57.3131 49 -55.2955 50 -55.4979
51 -55.2667 52 -55.2133 53 -56.9544 54 -57.5103 55 -55.3829
56 -54.2144 57 -54.3042 58 -55.7123 59 -54.1860 60 -54.2840
61 -55.9930 62 -54.4013 63 -54.5736 64 -55.4196 65 -54.6774
66 -54.5164 67 -57.2349 68 -55.4050 69 -55.4037 70 -57.2947
71 -55.2430 72 -55.3467 73 -55.3955 74 -55.3264 75 -57.3352
76 -57.1784 77 -55.3220 78 -54.1849 79 -54.2381 80 -55.7628
81 -54.1508 82 -54.2008 83 -56.4649 84 -55.0471 85 -55.0434
86 -56.0568 87 -55.1960 88 -54.6333 89 -57.8832 90 -55.6152
91 -55.6196 92 -57.7304 93 -55.4270 94 -55.4544 95 -55.4347
96 -55.4152 97 -57.3611 98 -57.3063 99 -55.4606 100 -54.5562
101 -54.4456 102 -55.8799 103 -54.3280 104 -54.5334 105 -55.4799
106 -53.8072 107 -53.8679 108 -53.6694 109 -53.9952 110 -54.0636
111 -70.2732 112 -70.6283 113 -70.9128 114 -70.8775 115 -70.7025
116 -70.5753 117 -70.6111 118 -70.7027 119 -71.2006 120 -70.8104
121 -77.2682 122 -75.8449 123 -75.8132 124 -75.9521 125 -76.0076
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3811.04692 117.00769 -2884.39008 -166.48430 2274.35801 1138.29371
Hartree 6021.52677 9688.44066 6570.57263 -299.49572 1164.54336 216.65155
E(xc) -2772.66151 -2774.41706 -2771.93773 1.03834 5.80263 4.93363
Local -10844.37199-18527.95854-12370.62343 493.61884 -3367.35183 -1274.54034
n-local -1259.79565 -1258.75184 -1258.06247 -8.22172 0.14176 -5.24959
augment 137.11380 139.33755 140.83632 -0.37555 2.27711 0.24598
Kinetic 11613.32024 11704.04359 11658.86551 -18.07375 -81.42740 -75.82267
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1008674 -16.4835613 -18.9248664 2.0061465 -1.6563579 4.5122509
in kB -13.1094670 -10.7503173 -12.3424978 1.3083769 -1.0802504 2.9428185
external PRESSURE = -12.0674273 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.940E+01 0.425E+01 0.600E+02 0.570E-12 0.188E-12 0.142E-12 -.941E+01 -.432E+01 -.600E+02 -.113E-01 0.149E-01 0.465E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61254 5.98398 11.93755 -0.006671 -0.008308 0.000168
0.30311 6.68533 12.54240 0.002963 0.000368 0.003075
0.39339 7.95847 11.96092 0.005609 0.001063 0.002058
12.78791 8.07122 10.92569 -0.009115 0.020797 -0.020922
1.31567 8.90305 12.39746 0.002895 -0.004835 0.005796
2.12265 8.49055 13.45191 -0.003804 0.006415 0.001484
2.04362 7.20968 0.47920 -0.002289 -0.002128 0.005915
1.13793 6.25546 0.03050 0.006560 0.005237 0.006908
2.88550 7.18340 1.70301 -0.005046 0.014524 -0.003205
3.01163 9.32381 0.75924 -0.000838 -0.005641 0.007924
3.64966 9.08092 3.13119 -0.000962 0.003404 0.004370
4.58789 10.10178 3.27047 -0.002510 0.000546 0.000486
4.67976 10.81273 4.46845 -0.010151 -0.002298 0.014692
3.82786 10.48108 5.52056 0.004031 0.003227 -0.022415
2.89408 9.44542 5.38876 -0.000703 0.008128 0.013521
2.80513 8.74645 4.19923 -0.006505 -0.004954 -0.007635
4.47392 12.27871 7.04704 -0.000352 -0.002305 -0.000763
5.86184 12.38097 7.08318 0.006641 0.004986 0.003161
6.44101 0.03527 7.66822 0.003900 0.005907 0.004115
5.62891 1.03886 8.19893 -0.000419 -0.002535 -0.000353
4.23653 0.94350 8.11812 0.001737 0.012428 0.008688
3.66426 13.29653 7.53861 -0.003491 -0.000378 0.000187
7.17266 2.05887 9.90918 -0.000704 0.006193 0.002954
7.29503 3.43077 10.47521 -0.003316 0.001396 0.004837
6.34425 4.24763 9.85496 0.000057 -0.010877 -0.002894
5.66153 3.44973 8.81349 0.007509 0.009397 0.005356
6.14570 5.58124 10.19945 0.009755 0.004440 0.002495
7.01725 6.06397 11.16798 0.000976 0.003097 -0.003293
7.98850 5.25476 11.76289 0.005626 0.005917 0.005092
8.15169 3.90745 11.46150 -0.002431 -0.002588 -0.002827
8.84399 6.10780 12.61558 -0.001352 -0.003840 -0.002802
7.21624 7.45861 11.64662 0.003963 -0.009232 -0.005244
9.27412 8.56472 12.60955 -0.000682 0.000369 -0.001087
10.26257 8.50618 0.06038 0.008408 0.009156 0.002544
11.25246 9.47909 0.10572 -0.007918 -0.003295 -0.003182
11.23529 10.53421 12.73505 0.004648 -0.002373 -0.000110
10.21535 10.63671 11.78967 -0.008483 -0.002903 -0.006288
9.23687 9.65034 11.71992 0.008648 0.006006 -0.002518
12.58166 11.97411 0.46251 0.009959 0.001321 -0.001491
0.44936 12.10435 0.84231 0.001463 0.002288 0.010614
0.76437 12.50289 2.14720 -0.011295 -0.001218 -0.001159
13.20165 12.80410 3.03586 0.014094 -0.003635 -0.003604
11.86915 12.77948 2.60189 -0.007172 0.004981 0.018246
11.55367 12.35069 1.32896 -0.009069 -0.001599 -0.013032
12.54497 12.32567 5.32972 -0.000182 -0.001388 -0.007704
12.60334 13.03801 6.61065 0.000477 0.001368 0.001586
0.19066 0.48280 6.54602 0.001191 0.000103 0.003492
0.67292 0.53347 5.12109 0.000749 -0.000232 0.000165
0.61322 1.17031 7.68099 -0.009239 -0.004409 0.006370
13.31424 0.96666 8.83045 0.009757 -0.001857 -0.006021
12.14867 0.20584 8.80553 -0.002131 0.001150 0.003715
11.77960 12.89730 7.71561 -0.003052 -0.000860 -0.002974
11.45514 0.30929 10.10097 -0.000494 0.005479 0.007727
0.04605 1.49138 10.24537 0.003090 0.002630 0.000337
11.91882 1.47232 12.26125 -0.010515 -0.006874 -0.013861
10.56825 1.48379 12.65723 -0.000770 0.005367 0.007256
10.20046 1.93083 0.38739 -0.011127 0.004154 -0.000217
11.16990 2.39668 1.27671 0.008489 0.004908 0.002092
12.51638 2.35938 0.90610 -0.013655 0.003414 -0.002455
12.89147 1.88971 13.18847 0.015567 0.005079 0.010797
9.77670 3.38928 3.04578 0.000665 0.002908 -0.014901
8.82030 4.03722 2.25637 -0.001847 0.000004 0.006302
7.76137 4.71842 2.86456 -0.010528 0.003909 -0.026503
7.64464 4.75514 4.25248 -0.005048 0.001361 0.012269
8.59722 4.09032 5.03808 -0.006017 0.003893 -0.007349
9.65104 3.40793 4.44307 0.003962 -0.000740 0.016724
5.41161 5.37257 5.43178 -0.011893 -0.000435 0.001031
5.13368 6.51324 6.38086 -0.004282 -0.009644 -0.001363
6.24202 7.36839 6.37194 -0.000447 0.005211 0.005551
7.18664 6.88153 5.34315 0.005412 0.010566 -0.004692
6.38572 8.44948 7.23892 -0.001589 -0.004176 -0.004668
5.31635 8.65559 8.09884 -0.004421 0.000075 -0.003645
4.16362 7.86842 8.05999 -0.007987 -0.000901 -0.004085
4.04000 6.76537 7.21115 0.004566 -0.000196 -0.002874
3.16241 8.48939 8.97557 0.001681 0.003707 -0.003753
5.11677 9.75571 9.07291 0.017317 0.019573 0.003892
3.05513 10.78019 10.05181 -0.003973 0.000210 -0.002614
1.69091 10.93581 9.78208 -0.003427 -0.001093 -0.001880
1.02312 12.10599 10.13497 0.002059 -0.003253 0.001429
1.72781 13.18475 10.67711 -0.008059 -0.000366 -0.003273
3.05775 12.98639 11.06330 -0.000566 -0.009333 -0.003662
3.71405 11.78880 10.77713 -0.006654 -0.001160 -0.003761
1.50511 3.63519 10.08561 -0.030873 -0.018598 -0.041660
0.10101 3.06694 10.24754 0.001764 -0.003483 0.015862
12.57355 3.59755 9.26334 -0.007978 -0.014442 0.016782
12.96908 4.30832 8.18179 -0.003312 0.012959 -0.011093
0.90681 4.52748 7.89722 -0.005801 -0.006158 0.004976
1.86572 4.17801 8.78474 0.020736 0.009981 -0.019293
11.08563 5.88095 7.97468 -0.008191 -0.008669 0.024983
10.87359 7.00267 7.05434 -0.000741 -0.010786 0.007482
11.51378 6.71146 5.84075 0.004615 -0.003378 -0.000763
12.29901 5.46569 6.02954 0.017416 -0.017376 -0.005492
11.38662 7.53223 4.72245 -0.001012 -0.003555 0.003584
10.62998 8.68036 4.93499 -0.002059 -0.000623 -0.006486
10.10836 9.01661 6.18605 -0.000121 -0.000097 0.014047
10.18848 8.18535 7.29134 -0.000591 0.003204 0.000282
9.32977 10.26353 6.05816 0.017607 -0.028967 -0.011889
10.09651 9.66164 3.95373 0.001997 -0.007589 -0.007628
8.61259 11.69104 4.17117 0.008499 -0.000674 0.012571
7.82335 11.57980 3.02262 0.002104 -0.019288 -0.005875
7.03469 12.65211 2.60548 -0.005472 0.003815 -0.008120
7.03771 0.36910 3.35096 -0.006137 0.009356 -0.004037
7.87055 0.49326 4.46853 0.008489 0.005617 0.011341
8.65889 12.90212 4.87406 -0.007429 -0.003935 -0.007379
5.59018 1.72929 1.95233 -0.004179 0.002656 0.005693
4.40490 2.46205 2.06313 0.013465 -0.008145 0.008036
3.75710 2.87038 0.90061 -0.015950 0.010348 -0.005625
4.27181 2.54512 13.17991 -0.001619 0.001048 0.008969
5.45449 1.81099 13.09383 -0.007729 -0.000664 -0.020369
6.13270 1.41003 0.70572 0.015398 -0.017508 0.009404
12.07619 6.87482 11.01772 0.006431 -0.006652 0.010370
3.38509 8.50242 1.85894 -0.006990 -0.008787 -0.013109
6.18652 2.14722 8.89211 0.001358 -0.000099 -0.001525
8.41423 7.44639 12.40626 -0.001633 -0.002960 -0.000129
13.37923 13.01935 4.43448 -0.000036 -0.001861 -0.005386
12.27875 1.05534 10.94473 -0.005336 -0.003331 -0.008027
6.72322 5.62788 4.92353 -0.005652 -0.001298 -0.007335
3.76110 9.65899 9.51163 -0.002443 -0.001055 -0.004008
12.04911 5.04075 7.37945 -0.009161 0.007574 -0.000640
9.30410 10.57245 4.69459 -0.007310 0.012297 -0.006796
3.79491 11.10497 6.74230 -0.006209 0.002718 0.012472
12.18935 4.86051 12.17962 0.008726 0.012253 0.001603
12.54489 8.97683 10.13997 0.006192 -0.016732 0.013908
3.07894 6.25623 2.47416 0.001576 -0.008493 0.009050
3.32001 10.49661 0.61768 -0.000334 -0.003736 -0.006233
12.26261 11.48018 12.74277 0.007894 -0.000021 -0.010336
7.74654 1.04194 10.25853 -0.001514 -0.002537 0.008591
4.81472 3.82706 8.01496 -0.000674 0.002944 -0.005143
9.75895 5.74429 13.33716 0.002937 0.006141 0.000757
6.51018 8.43130 11.42692 0.008580 0.007412 -0.007745
10.92124 2.77566 2.58810 0.006403 -0.003328 0.010429
11.93007 11.29539 5.08852 -0.000120 -0.001615 -0.002330
1.50734 1.26343 4.61839 0.006436 0.002563 0.004653
10.34751 13.31212 10.35158 -0.005032 0.001576 0.001185
2.27816 3.69698 11.04734 0.029807 -0.001513 0.029226
1.22905 1.00379 10.88379 0.001623 -0.002014 -0.000140
4.71264 4.42421 5.14111 0.005743 0.005204 -0.000060
8.17919 7.44470 4.90186 -0.008715 -0.009372 0.006428
2.02667 8.08475 9.19501 -0.006743 -0.006367 -0.000480
5.92702 10.59980 9.40918 -0.017377 -0.017330 -0.010394
6.21518 1.44361 3.15328 0.000861 0.015983 -0.002452
10.53916 5.68041 9.05852 0.008019 0.004661 -0.021732
13.04318 4.89650 5.25009 -0.015096 0.007988 0.013297
8.77387 10.88245 6.96188 -0.009867 0.014044 0.013557
10.24048 9.67846 2.74601 -0.003023 -0.002501 0.008633
1.36059 9.90935 11.98613 -0.001047 -0.004256 -0.001837
1.03922 5.27118 0.48909 0.001315 0.000718 0.002443
5.22185 10.37022 2.42824 0.003455 0.001846 0.001087
5.39168 11.63038 4.56156 0.010588 0.007585 0.004643
2.21769 9.23086 6.21693 0.003753 -0.000060 -0.005422
2.06038 7.95932 4.08618 -0.007168 -0.004205 -0.003778
6.50647 11.57805 6.73245 -0.000769 0.004171 0.004672
7.52425 0.09143 7.76162 0.006872 0.001302 0.001035
3.61084 1.72127 8.54994 0.002675 0.002669 0.000157
2.58666 13.15307 7.52791 0.006076 0.000611 0.002122
5.39096 6.20259 9.72015 0.001720 0.003106 -0.006354
8.92399 3.29674 11.92931 -0.003370 0.003602 0.005179
10.27429 7.69635 0.78160 -0.002583 -0.001176 0.005429
12.01601 9.43387 0.88065 0.000726 0.002148 0.000683
10.18137 11.48619 11.11025 0.006682 -0.003119 -0.004868
8.44712 9.73761 10.97493 -0.001015 -0.000591 -0.008634
1.24803 11.84256 0.14874 0.009199 0.000895 -0.005348
1.80527 12.53540 2.46957 0.010662 -0.000379 0.002243
11.06936 13.07151 3.28241 0.008914 0.000134 -0.008967
10.51462 12.28047 1.00960 0.008874 0.004184 -0.003370
1.47949 1.82954 7.65113 0.001500 -0.004642 -0.002918
10.91379 12.23279 7.74610 0.008743 0.005359 -0.000383
9.80252 1.10926 11.98046 -0.001496 0.002496 -0.005531
9.15168 1.89287 0.68059 -0.002534 0.001035 -0.000663
13.27326 2.67647 1.62532 0.002496 -0.002121 -0.002415
0.47964 1.85060 12.93707 0.001766 -0.003268 -0.005359
8.93854 4.07774 1.17665 -0.004054 0.000080 0.006119
7.03949 5.25753 2.24929 -0.007594 -0.002158 -0.000631
8.51985 4.13245 6.12681 -0.003474 0.000800 0.003343
10.40782 2.90224 5.04475 -0.000250 0.000511 0.001563
7.25806 9.10239 7.24778 0.002777 0.002658 -0.001927
3.14525 6.14720 7.19325 -0.002451 -0.005535 -0.002512
1.11461 10.13576 9.32446 0.001044 -0.000683 -0.000146
13.42478 12.13199 9.97197 -0.000672 -0.003862 0.002445
3.58834 0.31748 11.57787 -0.002358 -0.005178 0.001062
4.75406 11.66952 11.06791 0.004190 -0.004120 -0.000944
13.24714 3.36850 11.25952 0.002202 -0.001428 -0.013845
11.51712 3.43253 9.47190 0.005538 0.007757 -0.000430
1.17592 5.00551 6.95491 0.003527 -0.005196 -0.000341
2.91869 4.38948 8.59999 -0.012578 -0.008183 -0.000753
11.81666 7.27673 3.75312 -0.005509 0.005265 0.008018
9.73732 8.43467 8.25246 0.008344 -0.006814 -0.005652
7.80146 10.64043 2.47076 -0.001879 -0.000535 0.000155
6.38356 12.53705 1.74008 0.004483 0.004006 0.003434
7.85597 1.42991 5.02205 -0.002178 0.004129 -0.003407
9.28463 12.99459 5.75916 0.001559 0.005848 0.006757
4.02433 2.71434 3.05406 0.002957 0.002652 -0.001694
2.84006 3.45570 0.98245 -0.006211 0.007781 0.003680
5.86663 1.53128 12.12366 -0.003525 -0.000419 0.010315
7.06805 0.85823 0.62369 0.003382 -0.005097 0.000568
11.29788 6.61983 10.40083 0.001228 -0.001183 0.002114
3.74765 2.86762 12.28232 -0.007988 -0.000753 0.002054
-----------------------------------------------------------------------------------
total drift: -0.021435 -0.046634 0.024970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6256563021 eV
energy without entropy= -1428.6747497728 energy(sigma->0) = -1428.64202079
d Force = 0.8464705E-04[-0.273E-04, 0.197E-03] d Energy = 0.8003791E-04 0.461E-05
d Force =-0.5429021E+00[-0.543E+00,-0.543E+00] d Ewald =-0.5429019E+00-0.196E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1329550E-03 (-0.4475989E-02)
number of electron 692.0000082 magnetization
augmentation part 29.5092641 magnetization
free energy = -0.142862579542E+04 energy without entropy= -0.142867488388E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.7361786E-04 (-0.9302782E-04)
number of electron 692.0000082 magnetization
augmentation part 29.5094186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
1.0177
free energy = -0.142862586904E+04 energy without entropy= -0.142867497552E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5031558E-05 (-0.2396142E-05)
number of electron 692.0000082 magnetization
augmentation part 29.5094186 magnetization
free energy = -0.142862586401E+04 energy without entropy= -0.142867497797E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1535 2 -55.2444 3 -55.2620 4 -57.1716 5 -55.1087
6 -55.3126 7 -55.3277 8 -55.2119 9 -57.2500 10 -57.2718
11 -55.3602 12 -54.4433 13 -54.3251 14 -55.8751 15 -54.3761
16 -54.4927 17 -55.6867 18 -54.2641 19 -54.3670 20 -55.4095
21 -54.4206 22 -54.2577 23 -57.4296 24 -55.5394 25 -55.5367
26 -57.4729 27 -55.4400 28 -55.5457 29 -55.5098 30 -55.3580
31 -57.4056 32 -57.4552 33 -55.3276 34 -54.1336 35 -54.0842
36 -55.4449 37 -53.8918 38 -54.1554 39 -55.5855 40 -54.1507
41 -54.3207 42 -55.2694 43 -54.2812 44 -54.1412 45 -57.3195
46 -55.3455 47 -55.4282 48 -57.3132 49 -55.2956 50 -55.4981
51 -55.2670 52 -55.2134 53 -56.9544 54 -57.5106 55 -55.3830
56 -54.2145 57 -54.3045 58 -55.7125 59 -54.1861 60 -54.2843
61 -55.9929 62 -54.4013 63 -54.5739 64 -55.4195 65 -54.6775
66 -54.5163 67 -57.2350 68 -55.4044 69 -55.4031 70 -57.2946
71 -55.2424 72 -55.3461 73 -55.3951 74 -55.3258 75 -57.3348
76 -57.1790 77 -55.3218 78 -54.1847 79 -54.2380 80 -55.7627
81 -54.1507 82 -54.2007 83 -56.4646 84 -55.0476 85 -55.0434
86 -56.0568 87 -55.1965 88 -54.6341 89 -57.8839 90 -55.6148
91 -55.6192 92 -57.7306 93 -55.4264 94 -55.4541 95 -55.4345
96 -55.4149 97 -57.3606 98 -57.3060 99 -55.4605 100 -54.5562
101 -54.4451 102 -55.8792 103 -54.3275 104 -54.5333 105 -55.4797
106 -53.8077 107 -53.8684 108 -53.6695 109 -53.9955 110 -54.0643
111 -70.2726 112 -70.6283 113 -70.9133 114 -70.8774 115 -70.7029
116 -70.5750 117 -70.6111 118 -70.7022 119 -71.1997 120 -70.8103
121 -77.2677 122 -75.8456 123 -75.8147 124 -75.9516 125 -76.0075
126 -76.8736 127 -76.1022 128 -76.1926 129 -76.1459 130 -76.1576
131 -77.3084 132 -76.1002 133 -75.9479 134 -75.5380 135 -75.7675
136 -77.1981 137 -75.8641 138 -76.0274 139 -76.0183 140 -75.8848
141 -77.1486 142 -76.7041 143 -76.4533 144 -76.0772 145 -75.9959
146 -37.9628 147 -38.1210 148 -37.6294 149 -37.6405 150 -37.7578
151 -37.7701 152 -37.4819 153 -37.5184 154 -37.7577 155 -37.6573
156 -38.4152 157 -38.2206 158 -37.2914 159 -37.4176 160 -36.9682
161 -37.2947 162 -37.3407 163 -37.4338 164 -37.5828 165 -37.4492
166 -38.2971 167 -38.1244 168 -37.2508 169 -37.7287 170 -37.4175
171 -37.4442 172 -37.6333 173 -37.7304 174 -38.0397 175 -37.8639
176 -38.1820 177 -38.2735 178 -37.2785 179 -37.6905 180 -37.3834
181 -37.2110 182 -37.8811 183 -38.1211 184 -38.2008 185 -37.7476
186 -38.3386 187 -38.3738 188 -37.7131 189 -37.7592 190 -37.6088
191 -37.8261 192 -36.9009 193 -37.0618 194 -37.3440 195 -37.5913
196 -39.8431 197 -36.8285
E-fermi : -0.4057 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9940 2.00000
2 -22.6747 2.00000
3 -22.6653 2.00000
4 -22.6265 2.00000
5 -22.6203 2.00000
6 -22.5753 2.00000
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99 -11.3302 2.00000
100 -11.2084 2.00000
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104 -10.9962 2.00000
105 -10.9766 2.00000
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109 -10.6540 2.00000
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111 -10.5509 2.00000
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113 -10.4222 2.00000
114 -10.3797 2.00000
115 -10.3373 2.00000
116 -10.2734 2.00000
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118 -10.2061 2.00000
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120 -10.1073 2.00000
121 -10.0591 2.00000
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131 -9.1764 2.00000
132 -9.1187 2.00000
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153 -7.7994 2.00000
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160 -7.4250 2.00000
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163 -7.3008 2.00000
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203 -6.1960 2.00000
204 -6.1805 2.00000
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206 -6.1256 2.00000
207 -6.1061 2.00000
208 -6.1007 2.00000
209 -6.0520 2.00000
210 -6.0231 2.00000
211 -6.0037 2.00000
212 -5.9943 2.00000
213 -5.9514 2.00000
214 -5.9434 2.00000
215 -5.9176 2.00000
216 -5.9083 2.00000
217 -5.8911 2.00000
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219 -5.8513 2.00000
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234 -5.4613 2.00000
235 -5.4498 2.00000
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239 -5.3299 2.00000
240 -5.3081 2.00000
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242 -5.2570 2.00000
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250 -5.0808 2.00000
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253 -4.9809 2.00000
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255 -4.9409 2.00000
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257 -4.8548 2.00000
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260 -4.7840 2.00000
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268 -4.3974 2.00000
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343 -0.7284 2.04487
344 -0.6456 2.07071
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346 -0.5430 1.91016
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348 0.5907 -0.00000
349 0.7872 -0.00000
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351 1.0194 -0.00000
352 1.1452 -0.00000
353 1.6002 -0.00000
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408 5.4109 0.00000
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410 5.5298 0.00000
411 5.6014 0.00000
412 5.6660 0.00000
413 5.7018 0.00000
414 5.7978 0.00000
415 5.8710 0.00000
416 5.9400 0.00000
417 5.9856 0.00000
418 6.0768 0.00000
419 6.1453 0.00000
420 6.1739 0.00000
421 6.2163 0.00000
422 6.2791 0.00000
423 6.3306 0.00000
424 6.3561 0.00000
425 6.3636 0.00000
426 6.4291 0.00000
427 6.5100 0.00000
428 6.5640 0.00000
429 6.5895 0.00000
430 6.6729 0.00000
431 6.7032 0.00000
432 6.7147 0.00000
433 6.7292 0.00000
434 6.7826 0.00000
435 6.7869 0.00000
436 6.8505 0.00000
437 6.8820 0.00000
438 6.9173 0.00000
439 6.9387 0.00000
440 6.9951 0.00000
441 7.0003 0.00000
442 7.0275 0.00000
443 7.0768 0.00000
444 7.1308 0.00000
445 7.1405 0.00000
446 7.1760 0.00000
447 7.1915 0.00000
448 7.2251 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.451 -0.033 -0.313 -0.105 -0.004 -0.070
-4.355 2.231 0.285 0.053 0.240 0.067 0.003 0.045
-0.451 0.285 1.886 -0.198 0.247 0.204 -0.039 0.035
-0.033 0.053 -0.198 1.400 0.209 -0.039 0.119 0.027
-0.313 0.240 0.247 0.209 1.524 0.035 0.027 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3811.24359 117.57067 -2884.36321 -166.09926 2274.19825 1138.18566
Hartree 6021.56872 9688.81044 6570.56661 -299.27442 1164.47716 216.64872
E(xc) -2772.65892 -2774.41294 -2771.93359 1.03884 5.80215 4.93365
Local -10844.25403-18528.84608-12370.65981 493.03881 -3367.13639 -1274.46700
n-local -1259.78793 -1258.74659 -1258.05262 -8.22729 0.14548 -5.24649
augment 137.11437 139.33675 140.83519 -0.37664 2.27750 0.24686
Kinetic 11613.33190 11704.01389 11658.82820 -18.08299 -81.40800 -75.81310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1151188 -16.4594728 -18.9648456 2.0170333 -1.6438479 4.4882932
in kB -13.1187615 -10.7346071 -12.3685716 1.3154772 -1.0720915 2.9271936
external PRESSURE = -12.0739801 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.942E+01 0.428E+01 0.599E+02 0.622E-13 -.988E-12 -.113E-11 -.944E+01 -.434E+01 -.599E+02 -.861E-04 0.210E-01 0.368E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61265 5.98379 11.93774 -0.002487 0.001898 -0.001266
0.30330 6.68527 12.54263 -0.002270 0.001238 -0.002007
0.39359 7.95839 11.96105 0.001014 -0.000386 -0.000914
12.78792 8.07123 10.92569 -0.002804 0.007359 -0.008424
1.31577 8.90297 12.39758 0.002152 -0.004244 0.004619
2.12264 8.49056 13.45205 -0.002764 0.006482 0.002160
2.04358 7.20975 0.47938 -0.001347 -0.002319 0.007858
1.13799 6.25553 0.03079 0.005254 0.002487 0.006410
2.88529 7.18351 1.70320 -0.000222 0.011018 0.002926
3.01155 9.32379 0.75936 0.001643 -0.004833 0.008788
3.64964 9.08112 3.13134 0.000284 0.002964 0.001397
4.58794 10.10194 3.27054 -0.003076 0.001293 0.003696
4.67985 10.81296 4.46852 -0.012881 -0.003642 0.015756
3.82787 10.48144 5.52063 0.001644 -0.000739 -0.019467
2.89404 9.44574 5.38889 -0.000426 0.008577 0.011303
2.80509 8.74674 4.19931 -0.008353 -0.004111 -0.002191
4.47405 12.27880 7.04717 -0.001257 -0.000841 0.001972
5.86197 12.38111 7.08337 0.006672 0.004296 0.001829
6.44117 0.03547 7.66833 0.003998 0.002108 0.003610
5.62899 1.03886 8.19918 -0.000666 0.000169 -0.001719
4.23664 0.94370 8.11824 -0.001959 0.010289 0.008383
3.66444 13.29664 7.53872 -0.005288 0.001713 0.000521
7.17247 2.05883 9.90951 0.002531 0.006583 0.006183
7.29496 3.43087 10.47557 -0.005561 -0.003509 0.000334
6.34438 4.24778 9.85511 -0.002116 -0.015613 -0.007515
5.66170 3.44976 8.81348 0.004950 0.013709 0.005005
6.14595 5.58149 10.19925 0.011018 -0.000674 0.002273
7.01741 6.06409 11.16773 0.003989 0.005081 0.000199
7.98853 5.25484 11.76286 0.007046 0.008553 0.006828
8.15169 3.90755 11.46176 -0.006104 -0.002866 -0.004662
8.84416 6.10786 12.61545 -0.001129 -0.003580 -0.002027
7.21662 7.45870 11.64618 0.002179 -0.004419 -0.004665
9.27439 8.56476 12.60943 -0.001809 -0.000460 -0.001326
10.26259 8.50628 0.06058 0.006895 0.008411 0.000676
11.25252 9.47912 0.10592 -0.006123 -0.002213 -0.002195
11.23559 10.53418 12.73513 0.003863 -0.003225 -0.001285
10.21576 10.63667 11.78970 -0.009013 -0.001345 -0.009304
9.23725 9.65035 11.71973 0.007844 0.005597 -0.003710
12.58168 11.97404 0.46251 0.016036 0.002847 -0.001524
0.44939 12.10425 0.84238 0.003875 0.003302 0.013440
0.76437 12.50286 2.14738 -0.007954 -0.002772 -0.006462
13.20163 12.80419 3.03595 0.015903 -0.003840 -0.005298
11.86917 12.77951 2.60190 -0.007879 0.006050 0.018071
11.55375 12.35071 1.32895 -0.009719 -0.001723 -0.012872
12.54497 12.32564 5.32967 -0.000649 -0.000958 -0.004902
12.60336 13.03795 6.61067 0.001353 0.001844 0.001074
0.19079 0.48263 6.54605 -0.001943 0.000109 0.007331
0.67299 0.53335 5.12120 0.002185 0.000573 -0.000659
0.61317 1.17017 7.68111 -0.004889 -0.002153 0.006006
13.31420 0.96666 8.83063 0.010032 -0.004533 -0.013309
12.14858 0.20587 8.80561 -0.000087 0.001781 0.000917
11.77959 12.89742 7.71565 -0.006822 -0.005345 -0.006229
11.45499 0.30933 10.10084 -0.000017 0.007786 0.013406
0.04609 1.49136 10.24536 -0.000987 0.001067 0.003223
11.91859 1.47228 12.26122 -0.005835 -0.004531 -0.014049
10.56797 1.48399 12.65713 0.001137 0.003557 0.004647
10.20021 1.93109 0.38725 -0.008555 0.005296 0.000468
11.16967 2.39693 1.27667 0.008672 0.002915 -0.001181
12.51607 2.35955 0.90603 -0.007195 0.003577 -0.001145
12.89132 1.88971 13.18850 0.015194 0.003854 0.008171
9.77662 3.38937 3.04538 -0.001095 0.003508 -0.005521
8.82012 4.03717 2.25618 -0.005257 0.003117 -0.001282
7.76108 4.71837 2.86427 -0.009860 0.004236 -0.022996
7.64443 4.75518 4.25227 -0.003691 0.001580 0.011610
8.59710 4.09037 5.03782 -0.004450 0.003024 -0.002810
9.65095 3.40804 4.44266 0.003713 -0.000998 0.022946
5.41161 5.37244 5.43162 -0.010726 0.007482 0.005071
5.13362 6.51317 6.38072 -0.002139 -0.011632 -0.003854
6.24195 7.36833 6.37180 0.000356 0.003509 0.003576
7.18663 6.88146 5.34305 0.000530 0.011181 -0.000566
6.38565 8.44939 7.23869 -0.002936 -0.002009 -0.002166
5.31621 8.65543 8.09854 -0.005889 0.002691 -0.000612
4.16351 7.86820 8.05971 -0.007643 0.003626 -0.000786
4.03995 6.76515 7.21093 0.003190 0.000321 -0.002471
3.16225 8.48924 8.97538 0.001416 0.001303 -0.004925
5.11661 9.75572 9.07268 0.007824 0.006441 -0.003276
3.05494 10.78002 10.05160 -0.004196 0.000369 -0.002247
1.69077 10.93567 9.78192 -0.005232 -0.000323 -0.001715
1.02297 12.10582 10.13494 0.000373 -0.001982 0.000708
1.72751 13.18466 10.67708 -0.003133 -0.004120 -0.002654
3.05752 12.98615 11.06313 0.001338 -0.006425 -0.002284
3.71389 11.78858 10.77688 -0.006607 0.002034 -0.001903
1.50535 3.63484 10.08516 -0.021632 -0.020765 -0.020655
0.10113 3.06656 10.24753 0.003589 0.010254 0.016588
12.57360 3.59763 9.26342 -0.003723 -0.017496 0.017915
12.96916 4.30835 8.18175 -0.008390 0.008950 -0.006177
0.90672 4.52736 7.89697 -0.004127 -0.007578 0.008274
1.86571 4.17770 8.78429 0.025794 0.008852 -0.014592
11.08556 5.88085 7.97492 -0.001379 -0.006567 0.008177
10.87358 7.00255 7.05443 0.000412 -0.010092 0.008593
11.51378 6.71141 5.84083 0.004677 -0.006170 0.000734
12.29904 5.46544 6.02963 0.005755 -0.005782 0.000329
11.38650 7.53223 4.72255 -0.002292 -0.003275 0.007655
10.62986 8.68034 4.93511 -0.000836 -0.002198 -0.004901
10.10836 9.01657 6.18625 0.000045 -0.000237 0.011758
10.18862 8.18532 7.29153 -0.000541 0.002169 -0.002257
9.32974 10.26334 6.05822 0.011347 -0.019284 -0.004548
10.09638 9.66159 3.95387 0.002274 -0.009262 -0.008355
8.61242 11.69099 4.17119 0.011001 -0.001811 0.014366
7.82324 11.57978 3.02256 0.005335 -0.019020 -0.001455
7.03472 12.65224 2.60556 -0.007278 0.000988 -0.011840
7.03771 0.36912 3.35092 -0.003764 0.014146 0.002764
7.87053 0.49320 4.46847 0.013162 0.006245 0.017482
8.65888 12.90212 4.87415 -0.006089 -0.006734 -0.007080
5.59032 1.72927 1.95234 -0.003840 0.004546 0.009606
4.40508 2.46214 2.06335 0.008972 -0.005970 0.002080
3.75699 2.87047 0.90071 -0.008847 0.007054 -0.000430
4.27164 2.54513 13.17990 -0.003940 0.000891 0.016208
5.45417 1.81087 13.09371 -0.002904 -0.002682 -0.014010
6.13268 1.40983 0.70558 0.010033 -0.014324 0.011859
12.07625 6.87473 11.01790 0.004649 -0.009551 0.009758
3.38501 8.50248 1.85914 -0.008116 -0.008313 -0.014521
6.18650 2.14722 8.89225 0.004967 0.002222 0.002286
8.41446 7.44642 12.40604 -0.000199 -0.001011 0.000185
13.37924 13.01940 4.43445 -0.002036 -0.003014 -0.001501
12.27865 1.05547 10.94461 -0.010059 -0.005930 -0.005160
6.72315 5.62798 4.92341 -0.006152 -0.007772 -0.010988
3.76079 9.65887 9.51139 0.001987 -0.002750 -0.005229
12.04907 5.04057 7.37957 -0.009441 0.009951 -0.002937
9.30403 10.57233 4.69460 -0.010342 0.015146 -0.002159
3.79485 11.10509 6.74266 -0.002800 0.002874 0.006601
12.18958 4.86039 12.17986 0.006630 0.007406 0.001985
12.54500 8.97663 10.14008 0.003192 -0.006916 0.005463
3.07885 6.25631 2.47443 -0.000227 -0.004734 0.005160
3.32012 10.49651 0.61766 -0.000600 -0.002626 -0.006316
12.26297 11.48015 12.74267 0.004574 -0.002019 -0.007335
7.74630 1.04187 10.25911 -0.004510 0.001299 0.006282
4.81498 3.82721 8.01478 0.003442 0.000905 -0.001443
9.75920 5.74443 13.33700 0.001137 0.005590 -0.000371
6.51082 8.43159 11.42621 0.009769 0.003954 -0.007070
10.92119 2.77583 2.58806 0.006615 -0.003967 0.005476
11.93005 11.29534 5.08856 0.000519 -0.000744 -0.003337
1.50748 1.26331 4.61864 0.007106 0.003184 0.003527
10.34735 13.31221 10.35156 -0.004282 0.001659 0.000313
2.27867 3.69649 11.04717 0.015759 -0.001610 0.007899
1.22887 1.00364 10.88388 0.002679 -0.002561 0.000488
4.71267 4.42413 5.14108 0.003695 0.000670 -0.002226
8.17920 7.44452 4.90196 -0.003410 -0.006571 0.003896
2.02654 8.08437 9.19484 -0.005242 -0.004976 -0.000406
5.92673 10.59970 9.40875 -0.010448 -0.008519 -0.006242
6.21554 1.44396 3.15359 -0.002944 0.014245 -0.015075
10.53909 5.68028 9.05848 0.002699 0.002821 -0.009134
13.04293 4.89643 5.25009 -0.006888 0.000833 0.006875
8.77381 10.88250 6.96202 -0.004899 0.007752 0.005626
10.24028 9.67835 2.74618 -0.001935 -0.002746 0.005339
1.36065 9.90920 11.98620 -0.000749 -0.002571 -0.002377
1.03913 5.27132 0.48939 0.001776 -0.000602 0.003520
5.22207 10.37038 2.42847 0.003589 0.001458 -0.000633
5.39176 11.63060 4.56159 0.011613 0.008317 0.004721
2.21751 9.23125 6.21702 0.005042 0.000316 -0.006243
2.06023 7.95969 4.08629 -0.006902 -0.004310 -0.004103
6.50658 11.57820 6.73262 -0.000211 0.003961 0.004547
7.52446 0.09159 7.76162 0.005179 0.001724 0.001263
3.61084 1.72150 8.55003 0.004804 0.000890 -0.000744
2.58681 13.15317 7.52798 0.006831 0.000751 0.002110
5.39139 6.20265 9.71974 -0.001457 0.006599 -0.008329
8.92373 3.29687 11.92970 0.000207 0.001157 0.006978
10.27404 7.69648 0.78190 -0.002165 0.000107 0.004574
12.01591 9.43401 0.88101 0.000766 0.001863 0.000688
10.18210 11.48617 11.11024 0.005844 -0.004338 -0.004360
8.44760 9.73763 10.97451 0.001239 -0.000982 -0.006321
1.24826 11.84247 0.14887 0.006345 0.001477 -0.003490
1.80542 12.53524 2.46956 0.007767 -0.000031 0.002793
11.06934 13.07171 3.28233 0.009288 -0.000397 -0.009275
10.51476 12.28061 1.00962 0.006845 0.003896 -0.004192
1.47960 1.82938 7.65123 -0.001535 -0.006760 -0.002610
10.91364 12.23294 7.74592 0.011331 0.007522 0.000313
9.80231 1.10937 11.98024 -0.000742 0.003601 -0.003700
9.15148 1.89308 0.68021 -0.005822 0.001372 0.001291
13.27311 2.67666 1.62524 -0.000227 -0.003029 -0.004039
0.47964 1.85041 12.93724 -0.002326 -0.002902 -0.004740
8.93825 4.07774 1.17640 -0.004200 -0.000084 0.007783
7.03904 5.25744 2.24912 -0.006297 -0.002984 -0.001050
8.51980 4.13248 6.12678 -0.002931 0.000571 -0.003893
10.40787 2.90231 5.04433 -0.003030 0.002417 -0.000410
7.25789 9.10243 7.24760 0.003213 0.002386 -0.002224
3.14531 6.14691 7.19297 -0.003805 -0.006338 -0.002449
1.11445 10.13570 9.32420 0.001157 -0.000675 0.000018
13.42468 12.13185 9.97187 -0.001746 -0.004302 0.002263
3.58820 0.31733 11.57767 -0.003603 -0.007589 -0.000195
4.75395 11.66943 11.06765 0.002929 -0.004316 -0.001377
13.24745 3.36861 11.25963 0.004145 -0.004097 -0.018421
11.51726 3.43265 9.47224 0.004439 0.008065 -0.001439
1.17583 5.00545 6.95488 0.004413 -0.002966 -0.005268
2.91876 4.38905 8.59959 -0.014141 -0.007909 -0.001633
11.81641 7.27689 3.75327 -0.003492 0.003725 0.004047
9.73759 8.43460 8.25263 0.007114 -0.006073 -0.003304
7.80149 10.64041 2.47069 -0.002581 -0.000009 -0.000234
6.38370 12.53725 1.74020 0.002270 0.003572 0.000391
7.85609 1.42985 5.02210 -0.002751 0.003242 -0.004996
9.28485 12.99449 5.75931 -0.002210 0.005894 0.002155
4.02455 2.71464 3.05440 0.005247 0.001177 -0.005944
2.84004 3.45591 0.98281 -0.005892 0.007303 0.002839
5.86632 1.53103 12.12365 -0.003666 -0.000584 0.007924
7.06801 0.85803 0.62352 0.003318 -0.005209 -0.000201
11.29789 6.61959 10.40100 0.003701 -0.000002 0.004140
3.74725 2.86753 12.28251 -0.008695 0.000224 -0.000980
-----------------------------------------------------------------------------------
total drift: -0.023989 -0.045403 0.029759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6258640111 eV
energy without entropy= -1428.6749779688 energy(sigma->0) = -1428.64223533
d Force = 0.2078902E-03[ 0.154E-03, 0.262E-03] d Energy = 0.2077090E-03 0.181E-06
d Force =-0.3931701E+00[-0.393E+00,-0.393E+00] d Ewald =-0.3931702E+00 0.113E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000208 1 .order -0.000208 -0.000262 -0.000154
(g-gl).g = 0.207E-02 g.g = 0.163E-02 gl.gl = 0.164E-02
g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho =-0.114E-03
gamma = 1.26337
trial = 0.17678
opt step = 0.42722 (harmonic = 0.42722) maximal distance =0.00174825
next E = -1428.625973 (d E = -0.00032)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4116564E-04 (-0.8993640E-02)
number of electron 692.0000082 magnetization
augmentation part 29.5089363 magnetization
free energy = -0.142862582788E+04 energy without entropy= -0.142867492447E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1492715E-03 (-0.1876001E-03)
number of electron 692.0000083 magnetization
augmentation part 29.5091601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
1.0033
free energy = -0.142862597715E+04 energy without entropy= -0.142867510821E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1028025E-04 (-0.4983342E-05)
number of electron 692.0000082 magnetization
augmentation part 29.5091764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
1.0103 1.9891
free energy = -0.142862596687E+04 energy without entropy= -0.142867510251E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2010638E-06 (-0.1961620E-05)
number of electron 692.0000082 magnetization
augmentation part 29.5091764 magnetization
free energy = -0.142862596707E+04 energy without entropy= -0.142867511605E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1537 2 -55.2437 3 -55.2614 4 -57.1722 5 -55.1081
6 -55.3121 7 -55.3272 8 -55.2111 9 -57.2495 10 -57.2713
11 -55.3606 12 -54.4436 13 -54.3254 14 -55.8751 15 -54.3764
16 -54.4929 17 -55.6861 18 -54.2641 19 -54.3670 20 -55.4096
21 -54.4206 22 -54.2576 23 -57.4302 24 -55.5393 25 -55.5365
26 -57.4735 27 -55.4394 28 -55.5455 29 -55.5096 30 -55.3574
31 -57.4053 32 -57.4550 33 -55.3280 34 -54.1340 35 -54.0844
36 -55.4449 37 -53.8921 38 -54.1560 39 -55.5857 40 -54.1510
41 -54.3210 42 -55.2699 43 -54.2818 44 -54.1417 45 -57.3200
46 -55.3457 47 -55.4283 48 -57.3135 49 -55.2962 50 -55.4983
51 -55.2671 52 -55.2136 53 -56.9543 54 -57.5102 55 -55.3835
56 -54.2148 57 -54.3048 58 -55.7130 59 -54.1868 60 -54.2852
61 -55.9927 62 -54.4013 63 -54.5738 64 -55.4193 65 -54.6782
66 -54.5167 67 -57.2342 68 -55.4029 69 -55.4018 70 -57.2937
71 -55.2414 72 -55.3450 73 -55.3939 74 -55.3242 75 -57.3338
76 -57.1794 77 -55.3211 78 -54.1838 79 -54.2372 80 -55.7622
81 -54.1506 82 -54.2007 83 -56.4655 84 -55.0486 85 -55.0439
86 -56.0572 87 -55.1973 88 -54.6350 89 -57.8842 90 -55.6143
91 -55.6190 92 -57.7307 93 -55.4259 94 -55.4536 95 -55.4342
96 -55.4144 97 -57.3604 98 -57.3054 99 -55.4605 100 -54.5562
101 -54.4446 102 -55.8782 103 -54.3270 104 -54.5332 105 -55.4801
106 -53.8089 107 -53.8692 108 -53.6701 109 -53.9962 110 -54.0657
111 -70.2725 112 -70.6281 113 -70.9141 114 -70.8775 115 -70.7034
116 -70.5745 117 -70.6104 118 -70.7015 119 -71.1989 120 -70.8104
121 -77.2665 122 -75.8466 123 -75.8178 124 -75.9502 125 -76.0073
126 -76.8728 127 -76.1021 128 -76.1928 129 -76.1454 130 -76.1573
131 -77.3104 132 -76.1005 133 -75.9482 134 -75.5378 135 -75.7654
136 -77.1989 137 -75.8640 138 -76.0275 139 -76.0164 140 -75.8878
141 -77.1468 142 -76.7059 143 -76.4552 144 -76.0751 145 -75.9961
146 -37.9633 147 -38.1215 148 -37.6299 149 -37.6404 150 -37.7571
151 -37.7705 152 -37.4816 153 -37.5181 154 -37.7571 155 -37.6569
156 -38.4169 157 -38.2224 158 -37.2912 159 -37.4170 160 -36.9680
161 -37.2943 162 -37.3395 163 -37.4329 164 -37.5832 165 -37.4503
166 -38.2959 167 -38.1232 168 -37.2499 169 -37.7298 170 -37.4169
171 -37.4436 172 -37.6321 173 -37.7298 174 -38.0377 175 -37.8629
176 -38.1817 177 -38.2731 178 -37.2778 179 -37.6897 180 -37.3823
181 -37.2111 182 -37.8797 183 -38.1218 184 -38.2037 185 -37.7475
186 -38.3399 187 -38.3743 188 -37.7134 189 -37.7597 190 -37.6075
191 -37.8241 192 -36.8993 193 -37.0617 194 -37.3448 195 -37.5919
196 -39.8424 197 -36.8291
E-fermi : -0.4059 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9975 2.00000
2 -22.6764 2.00000
3 -22.6638 2.00000
4 -22.6257 2.00000
5 -22.6237 2.00000
6 -22.5748 2.00000
7 -22.5682 2.00000
8 -22.5429 2.00000
9 -22.4743 2.00000
10 -22.4502 2.00000
11 -22.4053 2.00000
12 -22.4012 2.00000
13 -22.3523 2.00000
14 -22.2958 2.00000
15 -22.2267 2.00000
16 -22.1017 2.00000
17 -22.0857 2.00000
18 -21.9847 2.00000
19 -21.9373 2.00000
20 -21.8986 2.00000
21 -21.8839 2.00000
22 -21.8700 2.00000
23 -21.8002 2.00000
24 -21.7434 2.00000
25 -21.4970 2.00000
26 -20.2820 2.00000
27 -19.9525 2.00000
28 -19.8878 2.00000
29 -19.8835 2.00000
30 -19.7778 2.00000
31 -19.7362 2.00000
32 -19.7332 2.00000
33 -19.6975 2.00000
34 -19.6512 2.00000
35 -19.3816 2.00000
36 -18.1703 2.00000
37 -18.1034 2.00000
38 -17.9780 2.00000
39 -17.9322 2.00000
40 -17.7550 2.00000
41 -17.2892 2.00000
42 -17.1349 2.00000
43 -17.1185 2.00000
44 -16.9828 2.00000
45 -16.9074 2.00000
46 -16.8483 2.00000
47 -16.7672 2.00000
48 -16.6907 2.00000
49 -16.5932 2.00000
50 -16.4124 2.00000
51 -16.0267 2.00000
52 -15.9566 2.00000
53 -15.8621 2.00000
54 -15.7564 2.00000
55 -15.6245 2.00000
56 -15.3681 2.00000
57 -15.2805 2.00000
58 -15.2538 2.00000
59 -15.0685 2.00000
60 -15.0112 2.00000
61 -14.9941 2.00000
62 -14.7875 2.00000
63 -14.7571 2.00000
64 -14.7262 2.00000
65 -14.4261 2.00000
66 -14.3440 2.00000
67 -14.2900 2.00000
68 -14.2219 2.00000
69 -14.1996 2.00000
70 -14.1790 2.00000
71 -14.0893 2.00000
72 -14.0303 2.00000
73 -13.9909 2.00000
74 -13.9731 2.00000
75 -13.9293 2.00000
76 -13.8703 2.00000
77 -13.7156 2.00000
78 -13.6529 2.00000
79 -13.4943 2.00000
80 -13.3899 2.00000
81 -13.0469 2.00000
82 -12.9233 2.00000
83 -12.8892 2.00000
84 -12.7844 2.00000
85 -12.6650 2.00000
86 -12.5656 2.00000
87 -12.5479 2.00000
88 -12.5100 2.00000
89 -12.4502 2.00000
90 -12.2901 2.00000
91 -12.1762 2.00000
92 -12.0075 2.00000
93 -11.9681 2.00000
94 -11.7431 2.00000
95 -11.7020 2.00000
96 -11.6252 2.00000
97 -11.4690 2.00000
98 -11.4542 2.00000
99 -11.3298 2.00000
100 -11.2083 2.00000
101 -11.1713 2.00000
102 -11.0744 2.00000
103 -11.0463 2.00000
104 -10.9961 2.00000
105 -10.9765 2.00000
106 -10.9007 2.00000
107 -10.8365 2.00000
108 -10.6947 2.00000
109 -10.6540 2.00000
110 -10.5730 2.00000
111 -10.5508 2.00000
112 -10.5314 2.00000
113 -10.4223 2.00000
114 -10.3797 2.00000
115 -10.3371 2.00000
116 -10.2733 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3811.52218 118.36753 -2884.32455 -165.55287 2273.97190 1138.03172
Hartree 6021.59749 9689.30783 6570.59950 -298.96465 1164.37692 216.65375
E(xc) -2772.65604 -2774.40780 -2771.92870 1.03975 5.80142 4.93340
Local -10844.05806-18530.07025-12370.77011 492.22406 -3366.82683 -1274.37797
n-local -1259.77130 -1258.74325 -1258.03379 -8.23537 0.14528 -5.23922
augment 137.11377 139.33420 140.83208 -0.37769 2.27805 0.24758
Kinetic 11613.34392 11703.97608 11658.76459 -18.09459 -81.38001 -75.80816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1380268 -16.4212656 -19.0466022 2.0386389 -1.6332752 4.4410999
in kB -13.1337018 -10.7096891 -12.4218919 1.3295680 -1.0651962 2.8964150
external PRESSURE = -12.0884276 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.484E+02 0.325E+02 -.632E+01 -.531E+02 -.361E+02 0.654E+01 0.469E+01 0.359E+01 -.219E+00 0.111E-04 -.301E-04 0.135E-03
0.652E+02 0.181E+02 0.125E+02 -.693E+02 -.203E+02 -.162E+02 0.416E+01 0.218E+01 0.375E+01 0.560E-04 0.568E-04 -.535E-04
0.653E+02 0.123E+02 -.880E+01 -.709E+02 -.126E+02 0.103E+02 0.557E+01 0.231E+00 -.154E+01 0.142E-03 0.109E-03 -.620E-04
-.624E+02 -.318E+02 -.499E+02 0.664E+02 0.335E+02 0.537E+02 -.401E+01 -.166E+01 -.385E+01 0.623E-04 0.120E-03 0.151E-03
-.712E+02 -.803E+01 -.317E+02 0.769E+02 0.779E+01 0.303E+02 -.576E+01 0.244E+00 0.131E+01 0.144E-03 0.567E-04 -.722E-04
0.123E+02 -.737E+01 0.422E+02 -.116E+02 0.769E+01 -.481E+02 -.691E+00 -.317E+00 0.588E+01 0.209E-03 -.109E-03 -.704E-05
0.486E+02 -.344E+02 0.471E+02 -.525E+02 0.373E+02 -.504E+02 0.387E+01 -.285E+01 0.326E+01 0.136E-03 -.122E-03 0.122E-03
-.233E+01 0.149E+02 -.596E+02 0.193E+01 -.147E+02 0.653E+02 0.402E+00 -.201E+00 -.569E+01 0.347E-04 0.623E-04 0.359E-03
-.382E+02 0.284E+02 -.379E+02 0.422E+02 -.311E+02 0.411E+02 -.402E+01 0.267E+01 -.313E+01 0.358E-03 -.130E-03 0.189E-03
-.402E+02 -.251E+02 -.976E+01 0.450E+02 0.287E+02 0.985E+01 -.472E+01 -.361E+01 -.966E-01 0.203E-03 0.112E-03 0.481E-04
0.555E+02 0.319E+02 0.184E+02 -.603E+02 -.353E+02 -.186E+02 0.486E+01 0.339E+01 0.104E+00 -.186E-04 0.808E-04 -.302E-04
0.414E+02 0.311E+02 0.385E+02 -.447E+02 -.355E+02 -.409E+02 0.323E+01 0.444E+01 0.243E+01 0.197E-04 0.836E-04 0.834E-04
0.480E+02 0.298E+02 0.109E+02 -.539E+02 -.298E+02 -.117E+02 0.588E+01 0.170E-01 0.851E+00 0.178E-04 -.319E-06 0.943E-04
-.457E+02 -.330E+02 -.480E+02 0.485E+02 0.373E+02 0.508E+02 -.282E+01 -.426E+01 -.278E+01 0.692E-04 0.284E-03 0.868E-04
-.678E+02 -.653E+01 -.527E+02 0.736E+02 0.586E+01 0.542E+02 -.576E+01 0.666E+00 -.154E+01 0.139E-03 0.167E-03 0.121E-03
0.562E+01 -.261E+02 -.578E+02 -.727E+01 0.278E+02 0.629E+02 0.166E+01 -.166E+01 -.517E+01 -.333E-03 0.358E-04 0.202E-03
0.734E+02 0.113E+02 -.354E+00 -.791E+02 -.121E+02 0.151E+01 0.572E+01 0.795E+00 -.116E+01 -.311E-03 0.118E-03 -.294E-04
-.336E+02 -.271E+02 0.655E+02 0.351E+02 0.295E+02 -.707E+02 -.151E+01 -.249E+01 0.516E+01 -.338E-04 -.103E-03 -.109E-03
-.411E+02 -.184E+02 0.144E+02 0.469E+02 0.195E+02 -.154E+02 -.575E+01 -.108E+01 0.101E+01 -.246E-03 -.177E-03 0.647E-05
-.406E+02 0.220E+02 0.638E+02 0.429E+02 -.234E+02 -.691E+02 -.231E+01 0.139E+01 0.525E+01 0.145E-03 -.104E-03 -.119E-03
0.240E+02 -.181E+02 -.573E+02 -.264E+02 0.195E+02 0.625E+02 0.241E+01 -.140E+01 -.521E+01 0.172E-03 -.835E-04 0.769E-04
0.229E+02 0.500E+02 0.553E+02 -.229E+02 -.551E+02 -.583E+02 0.525E-01 0.504E+01 0.299E+01 0.163E-04 0.911E-05 -.221E-04
0.379E+02 0.216E+02 0.618E+02 -.414E+02 -.223E+02 -.665E+02 0.350E+01 0.629E+00 0.465E+01 0.712E-04 -.742E-04 -.776E-04
-.118E+00 -.465E+02 -.374E+02 0.606E-02 0.516E+02 0.403E+02 0.108E+00 -.506E+01 -.295E+01 -.322E-04 0.652E-05 0.155E-04
-.274E+02 -.342E+02 -.469E+02 0.307E+02 0.347E+02 0.517E+02 -.331E+01 -.480E+00 -.479E+01 0.474E-04 0.312E-04 0.846E-04
0.380E+02 -.162E+02 -.445E+02 -.401E+02 0.176E+02 0.498E+02 0.205E+01 -.139E+01 -.535E+01 -.192E-03 0.149E-03 0.154E-03
0.442E+02 -.295E+02 -.177E+02 -.491E+02 0.327E+02 0.182E+02 0.482E+01 -.311E+01 -.461E+00 -.205E-03 0.800E-04 -.921E-04
-.140E+02 0.260E+02 0.250E+02 0.161E+02 -.275E+02 -.301E+02 -.218E+01 0.152E+01 0.508E+01 0.223E-03 -.142E-04 -.192E-03
-.396E+02 0.362E+02 0.210E+02 0.445E+02 -.391E+02 -.215E+02 -.494E+01 0.293E+01 0.496E+00 0.329E-03 -.572E-04 -.101E-03
0.555E+02 0.277E+01 0.318E+02 -.610E+02 -.462E+01 -.361E+02 0.553E+01 0.186E+01 0.435E+01 -.332E-03 -.113E-03 -.244E-03
0.101E+02 -.182E+02 0.171E+02 -.131E+02 0.201E+02 -.220E+02 0.293E+01 -.181E+01 0.485E+01 -.167E-03 0.284E-04 -.234E-03
-----------------------------------------------------------------------------------------------
0.948E+01 0.435E+01 0.598E+02 0.275E-12 0.166E-11 -.172E-11 -.949E+01 -.437E+01 -.598E+02 -.155E-01 -.184E-01 -.997E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61280 5.98351 11.93802 0.004318 0.016516 -0.002524
0.30357 6.68518 12.54294 -0.009425 0.002181 -0.008854
0.39386 7.95826 11.96123 -0.006018 -0.002484 -0.005456
12.78794 8.07124 10.92570 0.006660 -0.013983 0.011159
1.31593 8.90286 12.39774 0.000903 -0.002823 0.002468
2.12262 8.49057 13.45226 -0.000778 0.006853 0.003790
2.04354 7.20986 0.47964 0.000711 -0.002448 0.010570
1.13807 6.25563 0.03120 0.003546 -0.001073 0.004291
2.88499 7.18368 1.70347 0.006318 0.004791 0.012560
3.01143 9.32376 0.75954 0.005172 -0.003600 0.009805
3.64961 9.08141 3.13156 0.002139 0.002040 -0.003145
4.58803 10.10215 3.27064 -0.003865 0.002381 0.008509
4.67999 10.81330 4.46863 -0.016368 -0.005735 0.016588
3.82788 10.48196 5.52074 -0.001797 -0.005948 -0.014234
2.89399 9.44619 5.38908 0.000468 0.009092 0.008039
2.80503 8.74715 4.19941 -0.010173 -0.003107 0.005016
4.47424 12.27893 7.04735 -0.002397 0.001202 0.005624
5.86216 12.38131 7.08365 0.006052 0.004629 -0.000024
6.44139 0.03574 7.66849 0.004137 -0.003237 0.002779
5.62910 1.03885 8.19953 -0.001138 0.003850 -0.004646
4.23681 0.94398 8.11841 -0.006579 0.005943 0.008157
3.66469 13.29680 7.53889 -0.007689 0.005040 0.001006
7.17220 2.05877 9.90997 0.007558 0.006972 0.010483
7.29486 3.43102 10.47607 -0.007834 -0.010505 -0.006758
6.34457 4.24799 9.85531 -0.004644 -0.021713 -0.013441
5.66193 3.44981 8.81346 0.000893 0.019833 0.004372
6.14629 5.58183 10.19896 0.011381 -0.008792 0.002009
7.01765 6.06427 11.16738 0.008113 0.007716 0.005953
7.98857 5.25495 11.76281 0.008705 0.012512 0.009359
8.15167 3.90770 11.46211 -0.010070 -0.002093 -0.006239
8.84440 6.10795 12.61525 -0.000937 -0.003393 -0.000672
7.21715 7.45882 11.64555 -0.000325 0.002253 -0.003797
9.27478 8.56481 12.60926 -0.004402 -0.001370 -0.000889
10.26262 8.50641 0.06085 0.004481 0.006878 -0.002380
11.25259 9.47917 0.10619 -0.003330 -0.000623 -0.001186
11.23603 10.53412 12.73525 0.004070 -0.004541 -0.002339
10.21635 10.63660 11.78974 -0.009058 0.001615 -0.012479
9.23779 9.65036 11.71947 0.005899 0.005915 -0.004107
12.58172 11.97393 0.46251 0.024600 0.004929 -0.001757
0.44944 12.10411 0.84249 0.007513 0.004975 0.017064
0.76438 12.50281 2.14764 -0.004679 -0.004820 -0.015132
13.20160 12.80431 3.03607 0.018010 -0.005240 -0.007949
11.86920 12.77954 2.60192 -0.008600 0.007038 0.016974
11.55388 12.35074 1.32893 -0.009984 -0.001877 -0.011957
12.54496 12.32560 5.32959 -0.001335 -0.000318 -0.000937
12.60340 13.03788 6.61071 0.002337 0.002434 0.000201
0.19098 0.48239 6.54609 -0.006471 0.000542 0.012584
0.67309 0.53319 5.12136 0.004041 0.001897 -0.001959
0.61310 1.16997 7.68128 0.001192 0.001209 0.005461
13.31416 0.96667 8.83088 0.009982 -0.008452 -0.023466
12.14846 0.20591 8.80572 0.003185 0.002648 -0.003338
11.77959 12.89760 7.71571 -0.011899 -0.011822 -0.010850
11.45478 0.30938 10.10064 0.000241 0.010612 0.021622
0.04615 1.49133 10.24535 -0.006614 -0.001399 0.007341
11.91827 1.47223 12.26117 0.000033 -0.001610 -0.013632
10.56759 1.48426 12.65700 0.004412 0.000478 0.001233
10.19986 1.93146 0.38706 -0.003692 0.004928 0.001582
11.16934 2.39728 1.27661 0.007453 -0.000262 -0.006276
12.51564 2.35978 0.90592 0.002261 0.003752 0.000736
12.89112 1.88971 13.18854 0.014123 0.001809 0.003883
9.77651 3.38950 3.04480 -0.003837 0.004419 0.008139
8.81987 4.03710 2.25591 -0.009794 0.007757 -0.011664
7.76068 4.71830 2.86387 -0.009009 0.004169 -0.016355
7.64412 4.75524 4.25197 0.000072 0.000528 0.009190
8.59692 4.09045 5.03745 -0.001898 0.001644 0.003790
9.65083 3.40819 4.44207 0.003009 -0.000601 0.031067
5.41162 5.37225 5.43140 -0.008946 0.019073 0.010513
5.13353 6.51306 6.38053 0.001438 -0.014832 -0.008355
6.24184 7.36825 6.37161 0.001271 0.000330 0.000639
7.18661 6.88135 5.34292 -0.007681 0.011114 0.005625
6.38555 8.44926 7.23835 -0.004437 0.001402 0.002085
5.31601 8.65522 8.09813 -0.007778 0.006345 0.004311
4.16334 7.86789 8.05932 -0.007541 0.010359 0.004994
4.03989 6.76485 7.21061 0.001496 0.000595 -0.000811
3.16201 8.48902 8.97511 -0.000512 -0.002882 -0.007113
5.11639 9.75574 9.07235 -0.007741 -0.015053 -0.013794
3.05466 10.77977 10.05130 -0.004492 0.000519 -0.001656
1.69057 10.93548 9.78170 -0.007848 0.000749 -0.001323
1.02277 12.10557 10.13490 -0.001930 -0.000120 -0.000396
1.72709 13.18454 10.67703 0.004678 -0.009894 -0.002235
3.05718 12.98582 11.06290 0.004222 -0.001810 -0.000071
3.71365 11.78827 10.77653 -0.005895 0.006388 0.001053
1.50569 3.63434 10.08452 -0.007680 -0.022166 0.011051
0.10131 3.06604 10.24751 0.006152 0.030145 0.017634
12.57368 3.59776 9.26353 0.003157 -0.021282 0.018370
12.96928 4.30840 8.18169 -0.015373 0.002621 0.001479
0.90659 4.52718 7.89662 -0.001696 -0.009277 0.013319
1.86570 4.17725 8.78365 0.032482 0.008912 -0.007155
11.08545 5.88070 7.97526 0.009129 -0.002984 -0.017689
10.87356 7.00239 7.05456 0.002084 -0.008965 0.009886
11.51378 6.71134 5.84094 0.005183 -0.010243 0.003228
12.29907 5.46508 6.02975 -0.011857 0.011571 0.009762
11.38633 7.53222 4.72268 -0.003271 -0.003024 0.013413
10.62969 8.68030 4.93529 0.000884 -0.003777 -0.001082
10.10836 9.01650 6.18654 0.000331 -0.000475 0.008158
10.18882 8.18528 7.29180 -0.000379 0.000009 -0.006121
9.32971 10.26308 6.05831 0.001147 -0.003430 0.008268
10.09621 9.66153 3.95408 0.002385 -0.011187 -0.007865
8.61218 11.69092 4.17121 0.013980 -0.003099 0.016327
7.82307 11.57975 3.02247 0.009458 -0.017891 0.005328
7.03476 12.65241 2.60567 -0.009131 -0.004028 -0.017168
7.03771 0.36915 3.35086 -0.000306 0.021071 0.012531
7.87049 0.49312 4.46837 0.019611 0.007047 0.026031
8.65887 12.90211 4.87428 -0.004026 -0.010626 -0.006630
5.59051 1.72925 1.95235 -0.002505 0.006566 0.014619
4.40533 2.46226 2.06367 0.001836 -0.002837 -0.007449
3.75682 2.87059 0.90085 0.001816 0.001814 0.007489
4.27139 2.54516 13.17988 -0.007952 0.001344 0.026395
5.45372 1.81069 13.09353 0.004325 -0.005151 -0.003723
6.13265 1.40955 0.70537 0.001645 -0.008137 0.015456
12.07633 6.87460 11.01815 0.001785 -0.012984 0.007844
3.38490 8.50257 1.85943 -0.009155 -0.007220 -0.016050
6.18648 2.14722 8.89243 0.010111 0.005924 0.007721
8.41477 7.44645 12.40572 0.001736 0.002055 0.000838
13.37927 13.01946 4.43441 -0.004764 -0.004604 0.004118
12.27852 1.05565 10.94445 -0.016578 -0.009705 -0.001030
6.72305 5.62811 4.92325 -0.006556 -0.016979 -0.016039
3.76036 9.65870 9.51106 0.009862 -0.004843 -0.006968
12.04900 5.04032 7.37974 -0.009914 0.013334 -0.006252
9.30393 10.57215 4.69461 -0.014464 0.019291 0.003838
3.79476 11.10526 6.74316 0.002352 0.003086 -0.003484
12.18991 4.86021 12.18020 0.002094 -0.001108 0.002168
12.54516 8.97636 10.14024 -0.002414 0.010085 -0.009166
3.07871 6.25641 2.47480 -0.002791 0.001358 -0.001646
3.32029 10.49638 0.61763 -0.001532 -0.000957 -0.006156
12.26349 11.48011 12.74255 -0.000789 -0.004805 -0.003128
7.74595 1.04179 10.25993 -0.008286 0.007073 0.001753
4.81536 3.82741 8.01453 0.009200 -0.002829 0.005124
9.75957 5.74464 13.33676 -0.001596 0.004631 -0.001311
6.51173 8.43200 11.42520 0.010572 -0.002004 -0.004037
10.92112 2.77607 2.58801 0.007393 -0.005233 -0.000843
11.93003 11.29527 5.08860 0.001296 0.000400 -0.005175
1.50769 1.26315 4.61899 0.007251 0.004210 0.001586
10.34711 13.31235 10.35152 -0.002893 0.001211 -0.000851
2.27939 3.69580 11.04693 -0.008025 -0.000395 -0.025274
1.22861 1.00344 10.88402 0.004506 -0.002620 0.001419
4.71272 4.42401 5.14104 -0.000494 -0.007094 -0.005793
8.17921 7.44428 4.90210 0.005430 -0.001025 -0.000973
2.02637 8.08384 9.19460 -0.002506 -0.001643 -0.000175
5.92633 10.59955 9.40814 0.003415 0.006700 0.002942
6.21605 1.44446 3.15402 -0.009280 0.010943 -0.033675
10.53900 5.68009 9.05843 -0.006776 -0.000086 0.012445
13.04257 4.89632 5.25008 0.007206 -0.010091 -0.003832
8.77371 10.88257 6.96222 0.004204 -0.003236 -0.009192
10.24000 9.67818 2.74642 0.000633 -0.002646 -0.001117
1.36073 9.90899 11.98630 -0.000360 -0.000144 -0.003247
1.03901 5.27152 0.48982 0.002423 -0.002736 0.004974
5.22237 10.37062 2.42881 0.003580 0.000792 -0.002926
5.39186 11.63092 4.56163 0.012868 0.009032 0.004661
2.21725 9.23180 6.21714 0.006957 0.000658 -0.007595
2.06003 7.96022 4.08644 -0.006224 -0.004265 -0.004547
6.50674 11.57841 6.73286 0.000574 0.003575 0.004252
7.52477 0.09181 7.76163 0.002826 0.002229 0.001511
3.61084 1.72182 8.55015 0.007607 -0.001574 -0.001993
2.58704 13.15332 7.52808 0.007938 0.000954 0.001989
5.39201 6.20273 9.71917 -0.006196 0.011422 -0.011109
8.92334 3.29706 11.93024 0.005375 -0.002384 0.009469
10.27368 7.69666 0.78232 -0.001620 0.001893 0.003114
12.01576 9.43420 0.88152 0.000873 0.001409 0.000555
10.18312 11.48615 11.11022 0.004494 -0.005976 -0.003601
8.44827 9.73767 10.97392 0.004447 -0.001559 -0.002732
1.24858 11.84233 0.14906 0.001986 0.002385 -0.000756
1.80564 12.53501 2.46953 0.003375 0.000499 0.003395
11.06931 13.07200 3.28220 0.009518 -0.001139 -0.009583
10.51496 12.28081 1.00964 0.003746 0.003427 -0.005369
1.47975 1.82917 7.65138 -0.006053 -0.009851 -0.002259
10.91342 12.23315 7.74565 0.014953 0.010486 0.001288
9.80202 1.10953 11.97992 0.000459 0.005043 -0.001076
9.15119 1.89338 0.67966 -0.010619 0.001732 0.004170
13.27289 2.67693 1.62511 -0.004281 -0.004530 -0.006558
0.47964 1.85014 12.93747 -0.008328 -0.002362 -0.003978
8.93784 4.07774 1.17603 -0.004310 -0.000315 0.009982
7.03842 5.25731 2.24888 -0.004691 -0.003838 -0.001801
8.51973 4.13252 6.12673 -0.002145 0.000184 -0.014645
10.40794 2.90241 5.04375 -0.007046 0.005118 -0.003205
7.25765 9.10247 7.24735 0.003705 0.001895 -0.002589
3.14540 6.14651 7.19257 -0.005841 -0.007507 -0.002250
1.11422 10.13560 9.32384 0.001146 -0.000936 0.000103
13.42453 12.13165 9.97173 -0.003541 -0.004880 0.001939
3.58800 0.31711 11.57739 -0.005562 -0.011158 -0.002092
4.75380 11.66930 11.06728 0.000849 -0.004536 -0.002021
13.24789 3.36876 11.25977 0.006871 -0.007868 -0.025068
11.51745 3.43282 9.47274 0.002745 0.008519 -0.002977
1.17570 5.00536 6.95485 0.005641 0.000216 -0.012215
2.91885 4.38843 8.59904 -0.016146 -0.007323 -0.002846
11.81605 7.27712 3.75348 -0.000604 0.001494 -0.001667
9.73796 8.43451 8.25286 0.005124 -0.005023 0.000240
7.80154 10.64040 2.47058 -0.003637 0.000473 -0.000977
6.38391 12.53753 1.74036 -0.001059 0.002750 -0.004162
7.85627 1.42975 5.02217 -0.003668 0.001959 -0.007320
9.28515 12.99436 5.75953 -0.007831 0.005860 -0.004697
4.02486 2.71505 3.05489 0.008357 -0.000981 -0.012123
2.84000 3.45621 0.98331 -0.005512 0.006593 0.001602
5.86588 1.53067 12.12364 -0.003703 -0.000792 0.004366
7.06794 0.85774 0.62327 0.003357 -0.005350 -0.001356
11.29790 6.61926 10.40124 0.007456 0.001752 0.007145
3.74668 2.86739 12.28278 -0.009591 0.001570 -0.005326
-----------------------------------------------------------------------------------
total drift: -0.020744 -0.038235 0.044512
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6259670693 eV
energy without entropy= -1428.6751160516 energy(sigma->0) = -1428.64235006
d Force = 0.9056463E-04[-0.365E-04, 0.218E-03] d Energy = 0.1030582E-03-0.125E-04
d Force =-0.5569220E+00[-0.557E+00,-0.557E+00] d Ewald =-0.5569225E+00 0.426E-06
--------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2254100E-03 (-0.5338817E-02)
number of electron 692.0000083 magnetization
augmentation part 29.5087504 magnetization
free energy = -0.142862619228E+04 energy without entropy= -0.142867522987E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.9189731E-04 (-0.1150558E-03)
number of electron 692.0000083 magnetization
augmentation part 29.5087290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
0.9588
free energy = -0.142862628418E+04 energy without entropy= -0.142867534310E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6926784E-05 (-0.2845983E-05)
number of electron 692.0000083 magnetization
augmentation part 29.5087290 magnetization
free energy = -0.142862627725E+04 energy without entropy= -0.142867530844E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1536 2 -55.2440 3 -55.2616 4 -57.1724 5 -55.1081
6 -55.3119 7 -55.3270 8 -55.2114 9 -57.2499 10 -57.2716
11 -55.3617 12 -54.4446 13 -54.3265 14 -55.8751 15 -54.3769
16 -54.4935 17 -55.6855 18 -54.2638 19 -54.3670 20 -55.4092
21 -54.4204 22 -54.2570 23 -57.4297 24 -55.5396 25 -55.5368
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31 -57.4052 32 -57.4548 33 -55.3275 34 -54.1341 35 -54.0844
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41 -54.3211 42 -55.2700 43 -54.2816 44 -54.1415 45 -57.3200
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51 -55.2670 52 -55.2132 53 -56.9543 54 -57.5110 55 -55.3832
56 -54.2146 57 -54.3050 58 -55.7128 59 -54.1861 60 -54.2848
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116 -70.5760 117 -70.6100 118 -70.7017 119 -71.2014 120 -70.8090
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131 -77.3107 132 -76.1007 133 -75.9482 134 -75.5374 135 -75.7656
136 -77.1995 137 -75.8632 138 -76.0277 139 -76.0169 140 -75.8862
141 -77.1484 142 -76.7062 143 -76.4546 144 -76.0747 145 -75.9962
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151 -37.7709 152 -37.4815 153 -37.5184 154 -37.7588 155 -37.6575
156 -38.4152 157 -38.2218 158 -37.2901 159 -37.4167 160 -36.9687
161 -37.2929 162 -37.3377 163 -37.4309 164 -37.5867 165 -37.4524
166 -38.2958 167 -38.1257 168 -37.2491 169 -37.7306 170 -37.4166
171 -37.4445 172 -37.6341 173 -37.7323 174 -38.0366 175 -37.8641
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181 -37.2093 182 -37.8832 183 -38.1228 184 -38.2019 185 -37.7533
186 -38.3390 187 -38.3748 188 -37.7151 189 -37.7621 190 -37.6092
191 -37.8222 192 -36.8986 193 -37.0614 194 -37.3467 195 -37.5921
196 -39.8424 197 -36.8265
E-fermi : -0.4056 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
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0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.451 -0.033 -0.313 -0.105 -0.004 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3811.46430 118.88509 -2884.68079 -165.21024 2273.73787 1138.29100
Hartree 6021.64376 9689.63059 6570.46964 -298.70860 1164.30537 216.85114
E(xc) -2772.65112 -2774.40186 -2771.92353 1.04015 5.80044 4.93415
Local -10844.14303-18530.86941-12370.36811 491.63912 -3366.53345 -1274.84687
n-local -1259.75850 -1258.73527 -1258.03648 -8.23228 0.14606 -5.24061
augment 137.11445 139.33354 140.83397 -0.37906 2.27789 0.24710
Kinetic 11613.29385 11703.91539 11658.78810 -18.10402 -81.34845 -75.82401
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1505118 -16.4275420 -19.1028226 2.0450716 -1.6142702 4.4118955
in kB -13.1418443 -10.7137824 -12.4585580 1.3337633 -1.0528014 2.8773683
external PRESSURE = -12.1047282 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.493E+02 -.131E+02 -.773E+02 0.529E+02 0.143E+02 0.796E+02 -.352E+01 -.114E+01 -.228E+01 -.274E-03 -.130E-03 -.144E-02
-.564E+02 0.707E+02 -.961E+02 0.569E+02 -.714E+02 0.967E+02 -.507E+00 0.650E+00 -.589E+00 0.114E-02 -.266E-03 -.130E-03
-.532E+02 -.257E+02 -.189E+02 0.537E+02 0.268E+02 0.187E+02 -.602E+00 -.105E+01 0.211E+00 -.140E-03 0.109E-02 -.929E-03
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-----------------------------------------------------------------------------------------------
0.948E+01 0.432E+01 0.597E+02 -.173E-11 -.846E-12 -.277E-12 -.951E+01 -.438E+01 -.597E+02 0.112E-01 0.232E-01 0.379E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61295 5.98350 11.93818 0.002603 0.007083 0.000960
0.30366 6.68514 12.54306 -0.005794 0.001852 -0.004989
0.39398 7.95814 11.96131 -0.006001 -0.002428 -0.005000
12.78803 8.07109 10.92583 0.005118 -0.009085 0.005914
1.31604 8.90275 12.39788 -0.000983 -0.000354 -0.000370
2.12260 8.49065 13.45245 -0.000653 0.001776 0.006043
2.04351 7.20990 0.47994 -0.000191 0.000124 0.009358
1.13817 6.25569 0.03153 -0.001797 -0.001385 -0.000324
2.88484 7.18385 1.70380 0.004815 -0.001123 0.009400
3.01141 9.32370 0.75977 0.003576 0.000100 0.002110
3.64961 9.08164 3.13168 -0.001836 -0.001773 -0.004344
4.58804 10.10233 3.27080 -0.002037 0.003207 0.006417
4.67990 10.81347 4.46888 -0.003023 0.003600 0.005764
3.82787 10.48226 5.52066 -0.007390 -0.003338 0.005759
2.89396 9.44661 5.38930 -0.002656 0.002204 -0.004030
2.80488 8.74740 4.19954 -0.007351 0.002975 0.007831
4.47434 12.27903 7.04754 -0.001184 0.004500 0.007690
5.86237 12.38149 7.08384 0.001099 0.002701 -0.000576
6.44160 0.03589 7.66863 0.003779 -0.002077 0.003665
5.62917 1.03889 8.19973 0.000265 0.008086 -0.002868
4.23686 0.94424 8.11862 -0.004059 -0.002371 0.003791
3.66478 13.29697 7.53902 -0.001585 0.006701 0.002700
7.17209 2.05880 9.91042 0.003598 0.006808 0.006878
7.29470 3.43100 10.47635 -0.005942 -0.009730 -0.005202
6.34465 4.24790 9.85531 -0.004004 -0.008478 -0.008314
5.66211 3.45006 8.81349 0.003141 0.009019 0.003744
6.14666 5.58197 10.19878 0.006496 -0.010577 -0.003295
7.01790 6.06448 11.16720 0.008312 0.004662 0.004710
7.98870 5.25516 11.76288 0.006047 0.005828 0.004759
8.15155 3.90778 11.46230 -0.008850 0.000080 -0.002579
8.84456 6.10798 12.61511 0.000749 0.002267 0.001492
7.21753 7.45893 11.64507 0.003521 0.004330 -0.001035
9.27500 8.56482 12.60913 -0.001871 0.001382 -0.000177
10.26270 8.50657 0.06101 -0.003472 -0.000348 -0.003403
11.25261 9.47920 0.10638 0.003497 0.004546 0.001024
11.23637 10.53404 12.73531 -0.000338 -0.003833 -0.006913
10.21666 10.63657 11.78963 0.000999 0.001923 -0.006888
9.23823 9.65043 11.71925 0.000369 -0.000252 -0.005040
12.58202 11.97391 0.46249 0.014200 0.006118 0.000847
0.44956 12.10407 0.84276 0.011988 0.000707 0.002509
0.76433 12.50273 2.14765 0.009824 -0.002769 -0.005547
13.20178 12.80433 3.03607 0.003758 -0.004682 -0.005974
11.86912 12.77965 2.60212 0.004435 0.000281 -0.004386
11.55385 12.35075 1.32879 0.005219 0.002192 0.000108
12.54494 12.32556 5.32952 -0.000414 0.000957 0.002139
12.60345 13.03785 6.61073 -0.000597 -0.000445 -0.000226
0.19105 0.48222 6.54626 -0.005215 0.001028 0.008299
0.67320 0.53310 5.12144 0.003996 0.002152 0.000768
0.61306 1.16985 7.68146 0.007118 0.001472 -0.002255
13.31424 0.96657 8.83080 0.002848 -0.007741 -0.010955
12.14841 0.20597 8.80577 0.000282 -0.001562 -0.007936
11.77946 12.89760 7.71563 -0.002632 -0.002496 -0.005995
11.45464 0.30953 10.10075 -0.001383 0.006255 0.012387
0.04611 1.49129 10.24542 -0.006807 -0.003349 0.004567
11.91805 1.47218 12.26098 0.007041 0.004477 -0.000838
10.56737 1.48445 12.65692 0.004558 -0.000572 -0.002568
10.19957 1.93177 0.38695 -0.000668 0.005630 0.000981
11.16919 2.39752 1.27650 0.002193 -0.001612 -0.007222
12.51537 2.35998 0.90586 0.008696 0.001650 -0.004108
12.89113 1.88973 13.18862 -0.000362 -0.001897 -0.004073
9.77639 3.38964 3.04448 -0.004592 0.004830 0.019270
8.81958 4.03714 2.25560 -0.008639 0.006669 -0.006889
7.76030 4.71830 2.86341 -0.005258 0.000304 0.001220
7.64391 4.75529 4.25186 0.002237 -0.002849 -0.005950
8.59678 4.09052 5.03723 -0.000873 0.000943 0.005862
9.65077 3.40829 4.44200 -0.001790 0.002945 0.014882
5.41152 5.37233 5.43135 -0.009723 0.004727 0.001914
5.13349 6.51282 6.38030 0.001275 -0.006676 -0.003125
6.24178 7.36820 6.37149 -0.000842 -0.002067 -0.000647
7.18651 6.88140 5.34289 -0.005511 0.004358 0.001487
6.38544 8.44918 7.23814 -0.004872 0.004328 0.004332
5.31579 8.65513 8.09788 -0.005985 0.004692 0.000768
4.16314 7.86779 8.05910 -0.005555 0.007459 0.001608
4.03986 6.76464 7.21038 -0.002016 -0.001470 -0.000914
3.16184 8.48884 8.97484 -0.005150 -0.003980 -0.005349
5.11615 9.75559 9.07197 -0.004960 -0.008959 -0.011064
3.05442 10.77960 10.05107 -0.002753 0.000137 -0.001805
1.69034 10.93535 9.78153 -0.005979 -0.000729 -0.001278
1.02261 12.10539 10.13486 -0.005354 0.000184 -0.001346
1.72684 13.18434 10.67698 0.008144 -0.009328 -0.000620
3.05699 12.98556 11.06274 0.001631 0.000580 0.000025
3.71343 11.78812 10.77630 -0.000695 0.003128 0.001428
1.50584 3.63375 10.08419 0.004024 -0.012689 0.009300
0.10149 3.06600 10.24769 0.005913 0.023972 0.005198
12.57376 3.59762 9.26381 0.007915 -0.009893 0.004768
12.96919 4.30846 8.18167 -0.015336 -0.008818 0.015089
0.90649 4.52695 7.89652 0.004731 -0.004360 0.005874
1.86604 4.17704 8.78313 0.005976 -0.003832 0.005461
11.08547 5.88057 7.97531 0.001500 -0.001876 -0.008776
10.87357 7.00218 7.05475 0.002564 -0.002577 0.003865
11.51383 6.71118 5.84105 0.000490 -0.007203 0.008358
12.29896 5.46496 6.02994 -0.006118 0.008478 -0.002053
11.38617 7.53219 4.72292 -0.000774 -0.004282 0.008655
10.62958 8.68024 4.93540 -0.000838 -0.003361 0.004921
10.10837 9.01645 6.18683 0.001628 0.000367 -0.002547
10.18895 8.18525 7.29193 0.000763 -0.005648 -0.002045
9.32969 10.26285 6.05846 -0.004105 0.006810 0.006854
10.09611 9.66136 3.95415 -0.002799 -0.005761 -0.001045
8.61216 11.69084 4.17140 0.006570 -0.004095 0.005489
7.82306 11.57953 3.02246 0.005384 -0.001767 0.008702
7.03469 12.65249 2.60557 0.001994 -0.003471 -0.001888
7.03770 0.36939 3.35096 0.004163 0.013042 0.011980
7.87068 0.49314 4.46859 0.010196 0.004493 0.013705
8.65881 12.90199 4.87430 0.002312 -0.006401 0.003458
5.59062 1.72930 1.95251 -0.001137 0.005622 0.003579
4.40553 2.46232 2.06381 -0.004286 0.001922 -0.007248
3.75673 2.87069 0.90103 0.002347 0.002077 0.014400
4.27112 2.54519 13.18015 -0.007150 -0.001009 0.013579
5.45345 1.81051 13.09336 0.004672 -0.005705 0.015259
6.13265 1.40927 0.70539 -0.007084 -0.002275 0.007869
12.07641 6.87436 11.01841 0.001561 -0.006412 0.003973
3.38472 8.50255 1.85945 -0.002453 0.000406 -0.001976
6.18658 2.14729 8.89265 0.009121 0.006719 0.006989
8.41502 7.44650 12.40550 0.002001 0.002567 0.000290
13.37924 13.01945 4.43443 -0.000526 -0.002498 0.003823
12.27824 1.05567 10.94433 -0.010671 -0.005532 0.003956
6.72291 5.62802 4.92296 -0.009730 -0.006063 -0.008799
3.76016 9.65853 9.51074 0.007020 -0.003369 -0.005802
12.04885 5.04029 7.37979 -0.004830 0.007765 -0.003905
9.30369 10.57223 4.69466 -0.003520 0.002555 0.011486
3.79473 11.10541 6.74348 0.004840 0.001365 -0.010658
12.19017 4.86007 12.18046 0.004334 0.004128 0.001104
12.54525 8.97628 10.14025 -0.001163 0.002120 -0.003145
3.07859 6.25650 2.47504 -0.002928 0.002893 0.000449
3.32039 10.49627 0.61755 -0.000382 -0.001241 -0.003929
12.26384 11.48003 12.74242 0.000461 -0.005287 0.000816
7.74561 1.04180 10.26053 -0.007415 0.004422 0.004328
4.81572 3.82753 8.01441 0.006755 0.000040 0.002343
9.75980 5.74483 13.33659 -0.000393 0.003135 -0.001261
6.51248 8.43226 11.42445 0.009056 0.001019 -0.007250
10.92115 2.77618 2.58797 0.002764 -0.002690 -0.002457
11.93003 11.29523 5.08858 0.001120 0.000372 -0.005174
1.50791 1.26308 4.61925 0.006168 0.001935 0.001791
10.34692 13.31246 10.35149 -0.001970 0.002452 -0.000397
2.27981 3.69531 11.04649 -0.010288 -0.003348 -0.028685
1.22847 1.00327 10.88414 0.002650 -0.003954 0.001864
4.71274 4.42385 5.14094 0.002383 -0.000257 -0.002735
8.17928 7.44410 4.90219 0.005859 -0.000187 -0.000414
2.02621 8.08345 9.19444 0.001852 -0.000178 -0.001302
5.92609 10.59952 9.40774 0.000405 0.003978 0.000152
6.21630 1.44493 3.15396 -0.002977 0.006461 -0.026916
10.53886 5.67996 9.05853 -0.002498 -0.000019 0.006228
13.04239 4.89613 5.25003 0.001292 -0.007199 0.003384
8.77369 10.88258 6.96226 0.005221 -0.005832 -0.008405
10.23981 9.67804 2.74658 0.001513 -0.004147 -0.008045
1.36078 9.90884 11.98633 -0.000065 0.000098 -0.003025
1.03895 5.27164 0.49018 0.002698 -0.003372 0.005691
5.22262 10.37079 2.42902 0.001393 0.000040 -0.000416
5.39207 11.63124 4.56171 0.006392 0.002088 0.004994
2.21714 9.23220 6.21714 0.005430 0.001032 -0.004000
2.05982 7.96055 4.08650 -0.006487 -0.004374 -0.003943
6.50685 11.57859 6.73308 0.001984 0.002259 0.003693
7.52501 0.09199 7.76165 0.001400 0.002620 0.001980
3.61092 1.72202 8.55021 0.006032 0.001010 -0.000180
2.58728 13.15343 7.52817 0.003263 0.000569 0.002038
5.39238 6.20291 9.71864 -0.001828 0.008675 -0.008430
8.92314 3.29716 11.93073 0.004019 -0.001997 0.008127
10.27341 7.69681 0.78266 -0.001044 0.005220 0.000748
12.01567 9.43435 0.88189 -0.000404 0.001201 -0.000437
10.18389 11.48607 11.11017 0.003207 -0.004096 -0.005811
8.44879 9.73767 10.97348 0.006490 -0.001808 -0.000857
1.24882 11.84226 0.14918 -0.002015 0.003687 0.003722
1.80583 12.53486 2.46955 -0.003650 0.000389 0.001855
11.06940 13.07220 3.28201 0.002342 0.001507 -0.002088
10.51514 12.28099 1.00960 -0.003060 0.002435 -0.008416
1.47978 1.82890 7.65145 -0.005656 -0.009289 -0.001648
10.91343 12.23341 7.74548 0.008002 0.005194 0.001581
9.80182 1.10969 11.97968 0.001788 0.006353 0.001422
9.15087 1.89361 0.67932 -0.010926 0.002403 0.005427
13.27269 2.67706 1.62496 -0.004365 -0.003897 -0.004950
0.47954 1.84993 12.93759 -0.005062 -0.002002 -0.004092
8.93751 4.07773 1.17589 -0.003629 -0.000401 0.004285
7.03793 5.25718 2.24869 -0.007012 -0.002233 -0.004811
8.51966 4.13255 6.12653 -0.002764 0.000608 -0.014714
10.40791 2.90253 5.04330 -0.003171 0.002651 0.001524
7.25753 9.10253 7.24715 0.002023 0.000531 -0.002552
3.14540 6.14614 7.19226 -0.004083 -0.005836 -0.001827
1.11407 10.13552 9.32358 -0.000024 -0.001695 -0.000229
13.42438 12.13146 9.97165 -0.004165 -0.004779 0.002006
3.58781 0.31683 11.57717 -0.004620 -0.009965 -0.001107
4.75371 11.66917 11.06700 -0.002476 -0.004319 -0.002972
13.24827 3.36878 11.25960 0.004765 -0.005459 -0.014947
11.51761 3.43303 9.47305 -0.001069 0.006954 -0.001060
1.17567 5.00531 6.95469 0.003326 -0.001462 -0.008874
2.91874 4.38791 8.59861 -0.001004 -0.003901 -0.006572
11.81579 7.27729 3.75361 -0.000341 0.000494 -0.001386
9.73828 8.43439 8.25302 0.004006 -0.004093 0.001988
7.80153 10.64039 2.47050 -0.003491 -0.003522 -0.002488
6.38404 12.53777 1.74044 -0.006371 0.001407 -0.011413
7.85635 1.42970 5.02214 -0.002183 0.006479 -0.002900
9.28527 12.99434 5.75963 -0.011123 0.004589 -0.009170
4.02517 2.71534 3.05509 0.009548 -0.001701 -0.014011
2.83992 3.45649 0.98368 -0.002624 0.004506 0.001408
5.86553 1.53042 12.12368 -0.002797 -0.002045 -0.001302
7.06793 0.85748 0.62308 0.003076 -0.005482 -0.000740
11.29800 6.61904 10.40149 0.006985 0.001079 0.007107
3.74618 2.86731 12.28291 -0.006595 0.000146 0.000294
-----------------------------------------------------------------------------------
total drift: -0.021649 -0.033170 0.032046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6262772489 eV
energy without entropy= -1428.6753084434 energy(sigma->0) = -1428.64262098
d Force = 0.3006921E-03[ 0.213E-03, 0.389E-03] d Energy = 0.3101795E-03-0.949E-05
d Force =-0.2192098E+00[-0.219E+00,-0.219E+00] d Ewald =-0.2192098E+00 0.183E-08
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000310 1 .order -0.000301 -0.000389 -0.000213
(g-gl).g = 0.126E-02 g.g = 0.183E-02 gl.gl = 0.163E-02
g(Force) = 0.183E-02 g(Stress)= 0.000E+00 ortho =-0.146E-03
gamma = 0.77428
trial = 0.22687
opt step = 0.50063 (harmonic = 0.50063) maximal distance =0.00169477
next E = -1428.626396 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1214165E-04 (-0.7671677E-02)
number of electron 692.0000084 magnetization
augmentation part 29.5083120 magnetization
free energy = -0.142862627203E+04 energy without entropy= -0.142867515579E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1237469E-03 (-0.1585877E-03)
number of electron 692.0000084 magnetization
augmentation part 29.5082616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0146
1.0146
free energy = -0.142862639578E+04 energy without entropy= -0.142867527058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.9675030E-05 (-0.4322720E-05)
number of electron 692.0000084 magnetization
augmentation part 29.5082616 magnetization
free energy = -0.142862638611E+04 energy without entropy= -0.142867523254E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1533 2 -55.2441 3 -55.2619 4 -57.1729 5 -55.1081
6 -55.3116 7 -55.3268 8 -55.2115 9 -57.2506 10 -57.2721
11 -55.3641 12 -54.4466 13 -54.3285 14 -55.8760 15 -54.3785
16 -54.4953 17 -55.6852 18 -54.2638 19 -54.3669 20 -55.4090
21 -54.4203 22 -54.2567 23 -57.4291 24 -55.5396 25 -55.5368
26 -57.4730 27 -55.4401 28 -55.5456 29 -55.5100 30 -55.3577
31 -57.4046 32 -57.4544 33 -55.3269 34 -54.1339 35 -54.0839
36 -55.4442 37 -53.8907 38 -54.1550 39 -55.5853 40 -54.1509
41 -54.3210 42 -55.2698 43 -54.2814 44 -54.1415 45 -57.3200
46 -55.3450 47 -55.4274 48 -57.3134 49 -55.2948 50 -55.4973
51 -55.2666 52 -55.2125 53 -56.9538 54 -57.5116 55 -55.3829
56 -54.2142 57 -54.3047 58 -55.7122 59 -54.1854 60 -54.2847
61 -55.9922 62 -54.4012 63 -54.5740 64 -55.4183 65 -54.6768
66 -54.5150 67 -57.2334 68 -55.4044 69 -55.4032 70 -57.2938
71 -55.2425 72 -55.3462 73 -55.3954 74 -55.3260 75 -57.3346
76 -57.1788 77 -55.3217 78 -54.1846 79 -54.2379 80 -55.7628
81 -54.1502 82 -54.2005 83 -56.4657 84 -55.0499 85 -55.0449
86 -56.0588 87 -55.1966 88 -54.6352 89 -57.8855 90 -55.6151
91 -55.6198 92 -57.7317 93 -55.4260 94 -55.4549 95 -55.4358
96 -55.4153 97 -57.3596 98 -57.3059 99 -55.4601 100 -54.5564
101 -54.4442 102 -55.8788 103 -54.3266 104 -54.5330 105 -55.4795
106 -53.8079 107 -53.8690 108 -53.6694 109 -53.9956 110 -54.0653
111 -70.2737 112 -70.6325 113 -70.9104 114 -70.8759 115 -70.7037
116 -70.5773 117 -70.6091 118 -70.7024 119 -71.2039 120 -70.8079
121 -77.2659 122 -75.8445 123 -75.8175 124 -75.9508 125 -76.0069
126 -76.8735 127 -76.1021 128 -76.1933 129 -76.1448 130 -76.1570
131 -77.3106 132 -76.1008 133 -75.9483 134 -75.5363 135 -75.7654
136 -77.2003 137 -75.8617 138 -76.0283 139 -76.0169 140 -75.8860
141 -77.1495 142 -76.7058 143 -76.4542 144 -76.0740 145 -75.9972
146 -37.9627 147 -38.1221 148 -37.6294 149 -37.6367 150 -37.7612
151 -37.7722 152 -37.4817 153 -37.5184 154 -37.7605 155 -37.6586
156 -38.4134 157 -38.2209 158 -37.2885 159 -37.4158 160 -36.9691
161 -37.2914 162 -37.3358 163 -37.4287 164 -37.5905 165 -37.4545
166 -38.2957 167 -38.1282 168 -37.2475 169 -37.7308 170 -37.4164
171 -37.4455 172 -37.6356 173 -37.7341 174 -38.0357 175 -37.8658
176 -38.1806 177 -38.2722 178 -37.2798 179 -37.6901 180 -37.3820
181 -37.2081 182 -37.8873 183 -38.1240 184 -38.1995 185 -37.7595
186 -38.3386 187 -38.3754 188 -37.7168 189 -37.7646 190 -37.6110
191 -37.8198 192 -36.8974 193 -37.0607 194 -37.3487 195 -37.5919
196 -39.8430 197 -36.8235
E-fermi : -0.4049 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9968 2.00000
2 -22.6776 2.00000
3 -22.6603 2.00000
4 -22.6262 2.00000
5 -22.6237 2.00000
6 -22.5753 2.00000
7 -22.5716 2.00000
8 -22.5426 2.00000
9 -22.4708 2.00000
10 -22.4500 2.00000
11 -22.4050 2.00000
12 -22.4024 2.00000
13 -22.3508 2.00000
14 -22.2945 2.00000
15 -22.2246 2.00000
16 -22.1032 2.00000
17 -22.0862 2.00000
18 -21.9857 2.00000
19 -21.9370 2.00000
20 -21.8987 2.00000
21 -21.8816 2.00000
22 -21.8671 2.00000
23 -21.7997 2.00000
24 -21.7399 2.00000
25 -21.4950 2.00000
26 -20.2860 2.00000
27 -19.9510 2.00000
28 -19.8869 2.00000
29 -19.8814 2.00000
30 -19.7782 2.00000
31 -19.7373 2.00000
32 -19.7371 2.00000
33 -19.6963 2.00000
34 -19.6511 2.00000
35 -19.3825 2.00000
36 -18.1711 2.00000
37 -18.1032 2.00000
38 -17.9781 2.00000
39 -17.9330 2.00000
40 -17.7554 2.00000
41 -17.2887 2.00000
42 -17.1335 2.00000
43 -17.1178 2.00000
44 -16.9807 2.00000
45 -16.9073 2.00000
46 -16.8486 2.00000
47 -16.7677 2.00000
48 -16.6895 2.00000
49 -16.5923 2.00000
50 -16.4095 2.00000
51 -16.0274 2.00000
52 -15.9567 2.00000
53 -15.8628 2.00000
54 -15.7564 2.00000
55 -15.6254 2.00000
56 -15.3683 2.00000
57 -15.2816 2.00000
58 -15.2533 2.00000
59 -15.0696 2.00000
60 -15.0116 2.00000
61 -14.9948 2.00000
62 -14.7867 2.00000
63 -14.7569 2.00000
64 -14.7253 2.00000
65 -14.4261 2.00000
66 -14.3426 2.00000
67 -14.2897 2.00000
68 -14.2227 2.00000
69 -14.1995 2.00000
70 -14.1788 2.00000
71 -14.0894 2.00000
72 -14.0298 2.00000
73 -13.9911 2.00000
74 -13.9735 2.00000
75 -13.9295 2.00000
76 -13.8704 2.00000
77 -13.7151 2.00000
78 -13.6504 2.00000
79 -13.4935 2.00000
80 -13.3895 2.00000
81 -13.0473 2.00000
82 -12.9229 2.00000
83 -12.8917 2.00000
84 -12.7863 2.00000
85 -12.6650 2.00000
86 -12.5675 2.00000
87 -12.5501 2.00000
88 -12.5099 2.00000
89 -12.4503 2.00000
90 -12.2901 2.00000
91 -12.1760 2.00000
92 -12.0073 2.00000
93 -11.9671 2.00000
94 -11.7464 2.00000
95 -11.7019 2.00000
96 -11.6250 2.00000
97 -11.4688 2.00000
98 -11.4539 2.00000
99 -11.3296 2.00000
100 -11.2075 2.00000
101 -11.1708 2.00000
102 -11.0742 2.00000
103 -11.0468 2.00000
104 -10.9961 2.00000
105 -10.9777 2.00000
106 -10.9009 2.00000
107 -10.8361 2.00000
108 -10.6940 2.00000
109 -10.6538 2.00000
110 -10.5731 2.00000
111 -10.5513 2.00000
112 -10.5311 2.00000
113 -10.4228 2.00000
114 -10.3800 2.00000
115 -10.3391 2.00000
116 -10.2735 2.00000
117 -10.2684 2.00000
118 -10.2051 2.00000
119 -10.1881 2.00000
120 -10.1077 2.00000
121 -10.0587 2.00000
122 -10.0066 2.00000
123 -9.9216 2.00000
124 -9.8026 2.00000
125 -9.7122 2.00000
126 -9.5757 2.00000
127 -9.4760 2.00000
128 -9.4207 2.00000
129 -9.3290 2.00000
130 -9.2190 2.00000
131 -9.1769 2.00000
132 -9.1190 2.00000
133 -9.0987 2.00000
134 -9.0465 2.00000
135 -8.9515 2.00000
136 -8.8650 2.00000
137 -8.8199 2.00000
138 -8.8026 2.00000
139 -8.7885 2.00000
140 -8.7116 2.00000
141 -8.7000 2.00000
142 -8.4661 2.00000
143 -8.4029 2.00000
144 -8.3536 2.00000
145 -8.2859 2.00000
146 -8.1461 2.00000
147 -8.1080 2.00000
148 -8.0792 2.00000
149 -8.0170 2.00000
150 -7.9033 2.00000
151 -7.8668 2.00000
152 -7.8461 2.00000
153 -7.7992 2.00000
154 -7.7836 2.00000
155 -7.7126 2.00000
156 -7.6710 2.00000
157 -7.6262 2.00000
158 -7.5748 2.00000
159 -7.5302 2.00000
160 -7.4253 2.00000
161 -7.3940 2.00000
162 -7.3465 2.00000
163 -7.3016 2.00000
164 -7.2174 2.00000
165 -7.1947 2.00000
166 -7.1592 2.00000
167 -7.1427 2.00000
168 -7.1237 2.00000
169 -7.1189 2.00000
170 -7.1043 2.00000
171 -7.0552 2.00000
172 -7.0326 2.00000
173 -7.0217 2.00000
174 -7.0040 2.00000
175 -6.9636 2.00000
176 -6.9365 2.00000
177 -6.9123 2.00000
178 -6.8889 2.00000
179 -6.8551 2.00000
180 -6.8241 2.00000
181 -6.8158 2.00000
182 -6.7970 2.00000
183 -6.7490 2.00000
184 -6.7415 2.00000
185 -6.6914 2.00000
186 -6.6858 2.00000
187 -6.6616 2.00000
188 -6.6385 2.00000
189 -6.5912 2.00000
190 -6.5713 2.00000
191 -6.5240 2.00000
192 -6.4800 2.00000
193 -6.4615 2.00000
194 -6.4422 2.00000
195 -6.3977 2.00000
196 -6.3840 2.00000
197 -6.3791 2.00000
198 -6.3574 2.00000
199 -6.3368 2.00000
200 -6.2943 2.00000
201 -6.2700 2.00000
202 -6.2267 2.00000
203 -6.1956 2.00000
204 -6.1803 2.00000
205 -6.1458 2.00000
206 -6.1253 2.00000
207 -6.1062 2.00000
208 -6.1011 2.00000
209 -6.0521 2.00000
210 -6.0234 2.00000
211 -6.0034 2.00000
212 -5.9945 2.00000
213 -5.9514 2.00000
214 -5.9444 2.00000
215 -5.9177 2.00000
216 -5.9083 2.00000
217 -5.8914 2.00000
218 -5.8695 2.00000
219 -5.8511 2.00000
220 -5.8292 2.00000
221 -5.7987 2.00000
222 -5.7704 2.00000
223 -5.7548 2.00000
224 -5.7120 2.00000
225 -5.6888 2.00000
226 -5.6828 2.00000
227 -5.6376 2.00000
228 -5.6188 2.00000
229 -5.5779 2.00000
230 -5.5506 2.00000
231 -5.5324 2.00000
232 -5.5194 2.00000
233 -5.5159 2.00000
234 -5.4610 2.00000
235 -5.4498 2.00000
236 -5.4018 2.00000
237 -5.3810 2.00000
238 -5.3578 2.00000
239 -5.3296 2.00000
240 -5.3081 2.00000
241 -5.2855 2.00000
242 -5.2566 2.00000
243 -5.2416 2.00000
244 -5.2060 2.00000
245 -5.1916 2.00000
246 -5.1776 2.00000
247 -5.1182 2.00000
248 -5.1048 2.00000
249 -5.0914 2.00000
250 -5.0799 2.00000
251 -5.0574 2.00000
252 -5.0101 2.00000
253 -4.9800 2.00000
254 -4.9640 2.00000
255 -4.9408 2.00000
256 -4.9196 2.00000
257 -4.8543 2.00000
258 -4.8429 2.00000
259 -4.8167 2.00000
260 -4.7839 2.00000
261 -4.7689 2.00000
262 -4.7394 2.00000
263 -4.6966 2.00000
264 -4.6451 2.00000
265 -4.6310 2.00000
266 -4.5630 2.00000
267 -4.4904 2.00000
268 -4.3974 2.00000
269 -4.3464 2.00000
270 -4.3182 2.00000
271 -4.2971 2.00000
272 -4.1483 2.00000
273 -4.1429 2.00000
274 -4.1135 2.00000
275 -4.0816 2.00000
276 -3.9920 2.00000
277 -3.9916 2.00000
278 -3.8668 2.00000
279 -3.8123 2.00000
280 -3.7137 2.00000
281 -3.6046 2.00000
282 -3.5633 2.00000
283 -3.4554 2.00000
284 -3.4466 2.00000
285 -3.4248 2.00000
286 -3.4117 2.00000
287 -3.2764 2.00000
288 -3.1403 2.00000
289 -3.0581 2.00000
290 -2.9876 2.00000
291 -2.9372 2.00000
292 -2.9112 2.00000
293 -2.8718 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
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0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.450 -0.033 -0.313 -0.105 -0.004 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3811.39433 119.50904 -2885.11003 -164.79628 2273.45577 1138.60300
Hartree 6021.70748 9689.98238 6570.31725 -298.41347 1164.19963 217.09747
E(xc) -2772.64564 -2774.39509 -2771.91794 1.04063 5.79930 4.93497
Local -10844.25838-18531.79290-12369.88953 490.94423 -3366.16117 -1275.41802
n-local -1259.74289 -1258.72794 -1258.02972 -8.23058 0.14888 -5.23659
augment 137.11447 139.33141 140.83496 -0.38030 2.27789 0.24632
Kinetic 11613.24186 11703.84854 11658.81382 -18.10745 -81.31163 -75.84414
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1630366 -16.4301731 -19.1667965 2.0567907 -1.5913231 4.3830102
in kB -13.1500128 -10.7154984 -12.5002807 1.3414063 -1.0378357 2.8585298
external PRESSURE = -12.1219306 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.396E+02 0.362E+02 0.210E+02 0.445E+02 -.391E+02 -.215E+02 -.494E+01 0.293E+01 0.499E+00 -.459E-04 0.222E-03 0.171E-03
0.554E+02 0.278E+01 0.318E+02 -.610E+02 -.463E+01 -.361E+02 0.553E+01 0.186E+01 0.435E+01 0.463E-03 0.609E-03 -.316E-03
0.101E+02 -.182E+02 0.171E+02 -.131E+02 0.200E+02 -.219E+02 0.293E+01 -.181E+01 0.485E+01 0.584E-03 -.906E-04 -.144E-03
-----------------------------------------------------------------------------------------------
0.952E+01 0.433E+01 0.597E+02 0.515E-12 -.561E-12 0.426E-12 -.955E+01 -.438E+01 -.597E+02 0.150E-01 0.222E-01 0.366E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61313 5.98348 11.93838 0.000719 -0.004954 0.005611
0.30377 6.68509 12.54321 -0.000886 0.001154 -0.000000
0.39413 7.95801 11.96139 -0.005511 -0.002370 -0.004452
12.78814 8.07092 10.92599 0.002945 -0.002635 -0.000935
1.31618 8.90261 12.39805 -0.002977 0.002401 -0.004216
2.12257 8.49075 13.45268 -0.000157 -0.004502 0.009130
2.04348 7.20996 0.48029 -0.000542 0.003477 0.007428
1.13828 6.25576 0.03194 -0.008077 -0.002052 -0.006763
2.88467 7.18405 1.70419 0.003788 -0.008503 0.006497
3.01138 9.32363 0.76004 0.001632 0.004992 -0.007615
3.64961 9.08191 3.13182 -0.006599 -0.005851 -0.004918
4.58806 10.10254 3.27100 0.000284 0.004262 0.004045
4.67980 10.81368 4.46919 0.013743 0.014713 -0.008056
3.82786 10.48261 5.52057 -0.013900 -0.000748 0.029197
2.89392 9.44712 5.38957 -0.004824 -0.007360 -0.018246
2.80470 8.74771 4.19970 -0.002940 0.009616 0.011745
4.47446 12.27915 7.04776 0.001056 0.009945 0.010433
5.86261 12.38172 7.08408 -0.005264 0.000320 -0.001771
6.44185 0.03608 7.66881 0.002018 -0.001947 0.004041
5.62924 1.03893 8.19996 0.002014 0.013117 -0.000693
4.23691 0.94456 8.11887 -0.000551 -0.011671 -0.000930
3.66490 13.29718 7.53917 0.005747 0.009084 0.004032
7.17196 2.05884 9.91095 -0.000527 0.006935 0.002038
7.29451 3.43099 10.47669 -0.002391 -0.009077 -0.003727
6.34474 4.24779 9.85530 -0.003462 0.007991 -0.002014
5.66233 3.45036 8.81353 0.005998 -0.004186 0.003476
6.14710 5.58215 10.19856 0.000925 -0.012472 -0.009763
7.01821 6.06473 11.16698 0.008088 0.001008 0.003564
7.98885 5.25542 11.76296 0.002873 -0.004247 -0.000869
8.15141 3.90788 11.46252 -0.007044 0.002960 0.001465
8.84475 6.10801 12.61494 0.002613 0.008789 0.004410
7.21798 7.45907 11.64449 0.007715 0.006328 0.003269
9.27528 8.56485 12.60897 0.001830 0.003780 0.000503
10.26279 8.50678 0.06121 -0.012855 -0.009490 -0.004809
11.25263 9.47924 0.10660 0.011680 0.009906 0.003254
11.23679 10.53394 12.73537 -0.006440 -0.002380 -0.012556
10.21703 10.63654 11.78949 0.012391 0.002712 0.000093
9.23876 9.65052 11.71897 -0.007753 -0.007522 -0.005826
12.58238 11.97389 0.46247 0.000347 0.007103 0.003405
0.44970 12.10402 0.84308 0.017233 -0.004719 -0.015931
0.76427 12.50263 2.14767 0.028316 -0.000353 0.005966
13.20199 12.80437 3.03607 -0.013037 -0.004161 -0.001770
11.86903 12.77977 2.60236 0.020212 -0.008532 -0.031482
11.55383 12.35075 1.32862 0.024071 0.007050 0.015614
12.54491 12.32552 5.32945 0.000690 0.002695 0.005732
12.60352 13.03782 6.61076 -0.004519 -0.003997 -0.000970
0.19112 0.48203 6.54647 -0.003807 0.002156 0.002632
0.67334 0.53299 5.12155 0.003739 0.002754 0.003704
0.61302 1.16969 7.68167 0.014435 0.002348 -0.012217
13.31433 0.96646 8.83071 -0.006193 -0.006884 0.004657
12.14835 0.20604 8.80582 -0.003182 -0.006870 -0.013612
11.77930 12.89759 7.71553 0.009062 0.008873 0.000008
11.45446 0.30972 10.10087 -0.003725 0.000372 0.000992
0.04607 1.49125 10.24550 -0.007254 -0.006538 0.001399
11.91778 1.47211 12.26076 0.015417 0.012129 0.015022
10.56710 1.48469 12.65683 0.004978 -0.002504 -0.006663
10.19923 1.93215 0.38681 0.004549 0.004580 0.000776
11.16901 2.39782 1.27637 -0.004458 -0.003890 -0.008246
12.51503 2.36023 0.90578 0.015992 -0.001510 -0.010144
12.89114 1.88975 13.18870 -0.018282 -0.006513 -0.014070
9.77624 3.38980 3.04410 -0.005618 0.005038 0.032921
8.81923 4.03719 2.25521 -0.006973 0.005277 -0.000527
7.75984 4.71829 2.86286 -0.000707 -0.003537 0.023291
7.64365 4.75534 4.25172 0.005236 -0.006746 -0.024925
8.59660 4.09061 5.03697 -0.000113 0.000241 0.009074
9.65071 3.40842 4.44192 -0.007818 0.007257 -0.004738
5.41141 5.37243 5.43130 -0.010754 -0.012978 -0.008667
5.13343 6.51254 6.38003 0.001453 0.003544 0.003540
6.24170 7.36814 6.37134 -0.004122 -0.005620 -0.002418
7.18640 6.88146 5.34285 -0.002957 -0.004338 -0.003944
6.38529 8.44909 7.23789 -0.005248 0.007688 0.007523
5.31552 8.65503 8.09759 -0.003182 0.002710 -0.002208
4.16290 7.86767 8.05883 -0.003014 0.003240 -0.002530
4.03982 6.76439 7.21010 -0.005270 -0.002495 0.000410
3.16164 8.48862 8.97452 -0.010985 -0.006095 -0.002986
5.11586 9.75541 9.07152 -0.000893 -0.001391 -0.006960
3.05413 10.77940 10.05079 -0.000458 -0.000550 -0.002048
1.69006 10.93519 9.78132 -0.003136 -0.001902 -0.000956
1.02241 12.10518 10.13482 -0.009351 0.000553 -0.002696
1.72654 13.18411 10.67691 0.011646 -0.009045 0.000666
3.05676 12.98525 11.06254 -0.001394 0.003468 -0.000424
3.71315 11.78794 10.77602 0.005491 -0.001239 0.002047
1.50603 3.63304 10.08380 0.017838 0.000067 0.006810
0.10172 3.06595 10.24791 0.005716 0.016950 -0.010324
12.57387 3.59744 9.26415 0.014020 0.004050 -0.012557
12.96909 4.30853 8.18164 -0.016207 -0.023034 0.032370
0.90636 4.52667 7.89640 0.012559 0.002513 -0.002450
1.86646 4.17679 8.78250 -0.026578 -0.017180 0.020286
11.08550 5.88041 7.97537 -0.007596 -0.000836 0.002999
10.87357 7.00192 7.05499 0.003074 0.005487 -0.003879
11.51389 6.71099 5.84118 -0.004950 -0.003065 0.013586
12.29883 5.46481 6.03017 0.001498 0.004410 -0.016595
11.38598 7.53215 4.72321 0.002467 -0.005385 0.003454
10.62945 8.68016 4.93554 -0.002848 -0.002519 0.012235
10.10838 9.01639 6.18719 0.003234 0.001358 -0.015822
10.18912 8.18522 7.29208 0.002091 -0.013136 0.002557
9.32968 10.26259 6.05865 -0.009959 0.019801 0.004601
10.09599 9.66115 3.95422 -0.008813 0.000777 0.007508
8.61214 11.69074 4.17164 -0.003405 -0.004469 -0.008879
7.82305 11.57927 3.02246 0.000530 0.018879 0.013485
7.03460 12.65258 2.60544 0.015159 -0.002470 0.018588
7.03769 0.36970 3.35107 0.010055 0.002400 0.011498
7.87091 0.49316 4.46885 -0.001147 0.000674 -0.001717
8.65874 12.90184 4.87432 0.010134 -0.001508 0.015235
5.59075 1.72937 1.95272 0.000195 0.004376 -0.011521
4.40577 2.46238 2.06398 -0.011485 0.007037 -0.007101
3.75661 2.87081 0.90125 0.003180 0.002067 0.022483
4.27081 2.54523 13.18048 -0.005740 -0.003719 -0.001120
5.45313 1.81029 13.09316 0.004597 -0.005117 0.040259
6.13265 1.40893 0.70542 -0.018213 0.006270 -0.000525
12.07650 6.87408 11.01873 0.001089 0.002051 -0.001456
3.38450 8.50253 1.85948 0.006366 0.010058 0.015533
6.18669 2.14736 8.89290 0.007965 0.008118 0.005930
8.41531 7.44656 12.40524 0.002145 0.003852 0.000070
13.37920 13.01944 4.43445 0.004695 0.000121 0.003428
12.27791 1.05570 10.94418 -0.002931 -0.000539 0.010251
6.72274 5.62791 4.92261 -0.013157 0.007318 0.000339
3.75992 9.65833 9.51037 0.004216 -0.001503 -0.004235
12.04866 5.04025 7.37985 0.001490 0.000873 -0.001274
9.30341 10.57234 4.69472 0.010204 -0.018001 0.020698
3.79469 11.10559 6.74386 0.008259 -0.000920 -0.021211
12.19047 4.85991 12.18077 0.006247 0.009905 -0.000842
12.54536 8.97618 10.14026 0.000055 -0.007831 0.004407
3.07844 6.25661 2.47534 -0.002446 0.004362 0.001864
3.32051 10.49614 0.61744 0.000628 -0.001363 -0.000918
12.26427 11.47993 12.74227 0.001013 -0.005564 0.006032
7.74521 1.04182 10.26125 -0.004360 0.000706 0.005337
4.81616 3.82767 8.01427 0.002583 0.003245 -0.000656
9.76009 5.74506 13.33637 0.000448 0.000755 -0.000013
6.51339 8.43258 11.42354 0.004032 0.004017 -0.007523
10.92118 2.77631 2.58792 -0.002947 0.000158 -0.004466
11.93002 11.29518 5.08855 0.000628 0.000076 -0.005742
1.50818 1.26299 4.61957 0.003202 -0.000389 0.001221
10.34668 13.31259 10.35145 -0.000894 0.003174 -0.000032
2.28031 3.69472 11.04596 -0.015191 -0.004466 -0.032995
1.22831 1.00306 10.88427 0.000966 -0.005536 0.001873
4.71278 4.42366 5.14083 0.005356 0.008155 0.000992
8.17937 7.44388 4.90230 0.005637 0.001558 -0.000206
2.02603 8.08297 9.19423 0.007203 0.003174 -0.002001
5.92580 10.59948 9.40727 -0.003359 -0.000279 -0.001450
6.21661 1.44549 3.15388 0.003610 0.000018 -0.017816
10.53869 5.67981 9.05865 0.002725 0.000628 -0.000784
13.04218 4.89591 5.24997 -0.005167 -0.002890 0.012647
8.77367 10.88259 6.96231 0.006650 -0.009270 -0.008114
10.23958 9.67786 2.74677 0.003677 -0.005285 -0.016772
1.36084 9.90865 11.98637 0.000219 0.000350 -0.002860
1.03888 5.27177 0.49061 0.003021 -0.004327 0.006332
5.22293 10.37099 2.42926 -0.001540 -0.001025 0.002777
5.39233 11.63162 4.56181 -0.001548 -0.006592 0.005134
2.21701 9.23268 6.21714 0.003644 0.001271 0.000155
2.05957 7.96095 4.08657 -0.006374 -0.004386 -0.003297
6.50699 11.57882 6.73334 0.003606 0.000648 0.002824
7.52531 0.09221 7.76167 -0.000200 0.003081 0.002451
3.61102 1.72228 8.55028 0.003893 0.004352 0.001959
2.58758 13.15357 7.52828 -0.002650 0.000085 0.001848
5.39282 6.20314 9.71801 0.003395 0.005145 -0.005014
8.92288 3.29729 11.93131 0.002408 -0.001426 0.006270
10.27308 7.69700 0.78306 -0.000345 0.009199 -0.002420
12.01556 9.43454 0.88234 -0.001711 0.000895 -0.001718
10.18482 11.48598 11.11011 0.001447 -0.001578 -0.008555
8.44942 9.73768 10.97294 0.008793 -0.002033 0.001627
1.24912 11.84218 0.14933 -0.006938 0.005330 0.008949
1.80605 12.53467 2.46958 -0.012195 0.000389 -0.000110
11.06950 13.07243 3.28178 -0.006535 0.004673 0.006939
10.51535 12.28120 1.00954 -0.011366 0.001217 -0.012180
1.47983 1.82859 7.65155 -0.005140 -0.008424 -0.001156
10.91344 12.23372 7.74528 -0.000594 -0.001424 0.001918
9.80158 1.10989 11.97940 0.003453 0.007758 0.004376
9.15049 1.89389 0.67891 -0.011353 0.003017 0.006981
13.27245 2.67723 1.62477 -0.004413 -0.003295 -0.003147
0.47943 1.84968 12.93774 -0.001214 -0.001520 -0.004393
8.93710 4.07772 1.17571 -0.002597 -0.000451 -0.003050
7.03734 5.25702 2.24846 -0.010014 0.000062 -0.008669
8.51958 4.13259 6.12630 -0.003494 0.001124 -0.015014
10.40787 2.90268 5.04276 0.001416 -0.000380 0.007169
7.25737 9.10259 7.24690 -0.000261 -0.001358 -0.002488
3.14539 6.14570 7.19190 -0.001917 -0.003766 -0.001377
1.11389 10.13542 9.32327 -0.001575 -0.002841 -0.000781
13.42421 12.13123 9.97156 -0.005179 -0.004591 0.001934
3.58757 0.31650 11.57690 -0.003540 -0.008642 -0.000043
4.75359 11.66900 11.06665 -0.006768 -0.003988 -0.004227
13.24873 3.36881 11.25939 0.001984 -0.002367 -0.002372
11.51781 3.43328 9.47342 -0.005519 0.005058 0.000988
1.17564 5.00524 6.95450 0.000427 -0.003432 -0.004804
2.91861 4.38729 8.59811 0.017869 0.000639 -0.011059
11.81548 7.27750 3.75377 -0.000000 -0.000644 -0.001019
9.73867 8.43424 8.25322 0.002513 -0.002989 0.004079
7.80152 10.64038 2.47040 -0.003334 -0.008364 -0.004522
6.38420 12.53805 1.74052 -0.012724 -0.000207 -0.020295
7.85645 1.42965 5.02211 -0.000514 0.012074 0.002300
9.28542 12.99430 5.75975 -0.015049 0.003080 -0.014651
4.02554 2.71568 3.05534 0.010859 -0.002672 -0.016407
2.83982 3.45683 0.98413 0.000846 0.001931 0.000938
5.86511 1.53010 12.12373 -0.001536 -0.003341 -0.008256
7.06793 0.85716 0.62285 0.002594 -0.005394 -0.000074
11.29811 6.61878 10.40179 0.006513 0.000343 0.006937
3.74557 2.86722 12.28307 -0.002587 -0.001618 0.007170
-----------------------------------------------------------------------------------
total drift: -0.020031 -0.030082 0.038485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6263861058 eV
energy without entropy= -1428.6752325431 energy(sigma->0) = -1428.64266825
d Force = 0.1073136E-03[-0.419E-04, 0.257E-03] d Energy = 0.1088570E-03-0.154E-05
d Force =-0.2646892E+00[-0.265E+00,-0.265E+00] d Ewald =-0.2646887E+00-0.458E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1835803E-03 (-0.5837876E-02)
number of electron 692.0000085 magnetization
augmentation part 29.5085833 magnetization
free energy = -0.142862657936E+04 energy without entropy= -0.142867534292E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9526418E-04 (-0.1198232E-03)
number of electron 692.0000085 magnetization
augmentation part 29.5086291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0080
1.0080
free energy = -0.142862667463E+04 energy without entropy= -0.142867545562E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.6994873E-05 (-0.3131969E-05)
number of electron 692.0000085 magnetization
augmentation part 29.5086291 magnetization
free energy = -0.142862666763E+04 energy without entropy= -0.142867541654E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1532 2 -55.2441 3 -55.2621 4 -57.1732 5 -55.1085
6 -55.3117 7 -55.3269 8 -55.2117 9 -57.2513 10 -57.2725
11 -55.3648 12 -54.4474 13 -54.3293 14 -55.8773 15 -54.3792
16 -54.4964 17 -55.6859 18 -54.2642 19 -54.3673 20 -55.4092
21 -54.4207 22 -54.2571 23 -57.4287 24 -55.5395 25 -55.5366
26 -57.4728 27 -55.4402 28 -55.5455 29 -55.5097 30 -55.3576
31 -57.4043 32 -57.4539 33 -55.3265 34 -54.1337 35 -54.0835
36 -55.4435 37 -53.8903 38 -54.1548 39 -55.5850 40 -54.1506
41 -54.3209 42 -55.2696 43 -54.2813 44 -54.1414 45 -57.3198
46 -55.3447 47 -55.4270 48 -57.3133 49 -55.2944 50 -55.4970
51 -55.2661 52 -55.2119 53 -56.9534 54 -57.5113 55 -55.3825
56 -54.2138 57 -54.3044 58 -55.7115 59 -54.1849 60 -54.2843
61 -55.9916 62 -54.4011 63 -54.5737 64 -55.4182 65 -54.6766
66 -54.5148 67 -57.2332 68 -55.4046 69 -55.4036 70 -57.2935
71 -55.2431 72 -55.3466 73 -55.3958 74 -55.3265 75 -57.3353
76 -57.1787 77 -55.3222 78 -54.1852 79 -54.2384 80 -55.7632
81 -54.1505 82 -54.2009 83 -56.4666 84 -55.0496 85 -55.0444
86 -56.0588 87 -55.1964 88 -54.6348 89 -57.8851 90 -55.6149
91 -55.6198 92 -57.7321 93 -55.4261 94 -55.4546 95 -55.4357
96 -55.4152 97 -57.3602 98 -57.3057 99 -55.4601 100 -54.5565
101 -54.4445 102 -55.8790 103 -54.3267 104 -54.5329 105 -55.4796
106 -53.8073 107 -53.8688 108 -53.6693 109 -53.9954 110 -54.0651
111 -70.2737 112 -70.6330 113 -70.9101 114 -70.8756 115 -70.7033
116 -70.5776 117 -70.6079 118 -70.7023 119 -71.2037 120 -70.8081
121 -77.2672 122 -75.8444 123 -75.8175 124 -75.9520 125 -76.0074
126 -76.8722 127 -76.1018 128 -76.1934 129 -76.1446 130 -76.1567
131 -77.3089 132 -76.1003 133 -75.9484 134 -75.5356 135 -75.7674
136 -77.2001 137 -75.8621 138 -76.0280 139 -76.0183 140 -75.8853
141 -77.1498 142 -76.7051 143 -76.4546 144 -76.0753 145 -75.9970
146 -37.9630 147 -38.1218 148 -37.6293 149 -37.6376 150 -37.7622
151 -37.7721 152 -37.4819 153 -37.5186 154 -37.7608 155 -37.6590
156 -38.4113 157 -38.2190 158 -37.2884 159 -37.4163 160 -36.9694
161 -37.2920 162 -37.3377 163 -37.4309 164 -37.5884 165 -37.4520
166 -38.2981 167 -38.1287 168 -37.2470 169 -37.7292 170 -37.4173
171 -37.4446 172 -37.6367 173 -37.7326 174 -38.0376 175 -37.8658
176 -38.1809 177 -38.2722 178 -37.2807 179 -37.6910 180 -37.3836
181 -37.2087 182 -37.8900 183 -38.1225 184 -38.1985 185 -37.7589
186 -38.3383 187 -38.3754 188 -37.7148 189 -37.7623 190 -37.6115
191 -37.8218 192 -36.8977 193 -37.0599 194 -37.3460 195 -37.5893
196 -39.8442 197 -36.8223
E-fermi : -0.4044 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9967 2.00000
2 -22.6769 2.00000
3 -22.6615 2.00000
4 -22.6263 2.00000
5 -22.6211 2.00000
6 -22.5756 2.00000
7 -22.5723 2.00000
8 -22.5431 2.00000
9 -22.4712 2.00000
10 -22.4497 2.00000
11 -22.4056 2.00000
12 -22.4031 2.00000
13 -22.3516 2.00000
14 -22.2925 2.00000
15 -22.2250 2.00000
16 -22.1032 2.00000
17 -22.0864 2.00000
18 -21.9866 2.00000
19 -21.9366 2.00000
20 -21.9006 2.00000
21 -21.8820 2.00000
22 -21.8683 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3811.64638 119.87539 -2884.43245 -164.25878 2273.46364 1139.42035
Hartree 6021.82680 9690.43846 6570.54243 -298.13388 1164.18012 217.43665
E(xc) -2772.65412 -2774.40262 -2771.92293 1.04156 5.79891 4.93684
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1631208 -16.4017623 -19.0649758 2.0798491 -1.5659272 4.3997000
in kB -13.1500677 -10.6969693 -12.4338749 1.3564446 -1.0212729 2.8694145
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
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0.442E+02 0.123E+01 0.174E+02 -.500E+02 -.206E+01 -.175E+02 0.579E+01 0.823E+00 0.394E-01 0.309E-03 -.395E-03 -.123E-03
0.394E+02 -.231E+02 0.293E+01 -.435E+02 0.265E+02 -.553E+01 0.411E+01 -.336E+01 0.260E+01 -.644E-03 -.159E-03 0.716E-03
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0.315E+02 -.249E+02 0.330E+02 -.317E+02 0.296E+02 -.367E+02 0.215E+00 -.470E+01 0.371E+01 -.108E-02 0.969E-04 -.227E-03
0.402E+02 -.271E+02 0.358E+02 -.445E+02 0.276E+02 -.398E+02 0.431E+01 -.575E+00 0.400E+01 -.817E-03 0.136E-03 0.318E-03
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0.451E+02 -.289E+02 -.229E+02 -.495E+02 0.305E+02 0.264E+02 0.433E+01 -.156E+01 -.356E+01 -.219E-03 -.353E-03 0.227E-03
0.748E+02 -.204E+01 0.101E+02 -.804E+02 0.166E+01 -.118E+02 0.559E+01 0.381E+00 0.168E+01 -.209E-03 -.114E-03 0.661E-03
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0.485E+02 0.325E+02 -.630E+01 -.532E+02 -.361E+02 0.652E+01 0.470E+01 0.360E+01 -.218E+00 -.203E-03 -.451E-03 -.729E-04
0.651E+02 0.181E+02 0.125E+02 -.693E+02 -.203E+02 -.162E+02 0.416E+01 0.218E+01 0.375E+01 0.317E-05 -.343E-03 -.279E-04
0.653E+02 0.124E+02 -.879E+01 -.709E+02 -.126E+02 0.103E+02 0.557E+01 0.233E+00 -.154E+01 -.104E-03 -.565E-03 0.518E-03
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0.123E+02 -.738E+01 0.423E+02 -.116E+02 0.770E+01 -.481E+02 -.691E+00 -.316E+00 0.589E+01 0.313E-03 0.102E-03 -.673E-04
0.486E+02 -.344E+02 0.471E+02 -.525E+02 0.373E+02 -.504E+02 0.387E+01 -.285E+01 0.326E+01 0.345E-04 0.390E-03 0.147E-03
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0.414E+02 0.311E+02 0.385E+02 -.447E+02 -.356E+02 -.409E+02 0.323E+01 0.444E+01 0.243E+01 0.512E-03 -.289E-03 -.383E-04
0.481E+02 0.298E+02 0.109E+02 -.540E+02 -.298E+02 -.117E+02 0.588E+01 0.176E-01 0.851E+00 0.411E-03 0.332E-03 -.173E-03
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0.240E+02 -.181E+02 -.573E+02 -.264E+02 0.195E+02 0.625E+02 0.240E+01 -.140E+01 -.522E+01 -.586E-03 0.434E-03 -.315E-03
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0.379E+02 0.216E+02 0.618E+02 -.414E+02 -.223E+02 -.665E+02 0.351E+01 0.627E+00 0.466E+01 -.808E-04 -.148E-03 0.641E-03
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0.380E+02 -.162E+02 -.444E+02 -.400E+02 0.176E+02 0.498E+02 0.204E+01 -.139E+01 -.534E+01 -.142E-03 -.486E-03 -.532E-04
0.442E+02 -.295E+02 -.177E+02 -.490E+02 0.326E+02 0.182E+02 0.481E+01 -.311E+01 -.462E+00 0.106E-03 -.155E-03 -.689E-03
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0.554E+02 0.279E+01 0.318E+02 -.610E+02 -.465E+01 -.362E+02 0.553E+01 0.186E+01 0.436E+01 0.321E-03 0.387E-03 -.172E-03
0.101E+02 -.182E+02 0.170E+02 -.131E+02 0.200E+02 -.219E+02 0.293E+01 -.180E+01 0.484E+01 0.525E-03 0.505E-04 -.209E-03
-----------------------------------------------------------------------------------------------
0.965E+01 0.432E+01 0.598E+02 0.838E-12 0.391E-13 -.657E-12 -.965E+01 -.437E+01 -.598E+02 -.180E-01 0.138E-01 0.575E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61329 5.98342 11.93860 0.001500 -0.004306 0.005408
0.30385 6.68506 12.54333 0.001723 -0.000340 0.003397
0.39420 7.95787 11.96142 -0.001508 0.001185 -0.001969
12.78825 8.07075 10.92611 0.000547 -0.000586 -0.004891
1.31627 8.90253 12.39815 -0.004264 0.000695 -0.004155
2.12255 8.49079 13.45295 -0.002074 -0.005984 0.006209
2.04345 7.21004 0.48066 -0.003459 0.001929 0.004550
1.13830 6.25580 0.03220 -0.008434 -0.001592 -0.006675
2.88456 7.18413 1.70458 0.001479 -0.003934 -0.001012
3.01138 9.32362 0.76020 0.000590 0.003847 -0.009509
3.64955 9.08208 3.13189 -0.006859 -0.002855 0.002149
4.58808 10.10276 3.27120 0.000550 0.003689 0.001296
4.67984 10.81400 4.46937 0.010465 0.011976 -0.006793
3.82771 10.48290 5.52077 -0.005785 0.002488 0.021603
2.89384 9.44746 5.38961 -0.007338 -0.006046 -0.012394
2.80452 8.74806 4.19994 -0.001750 0.004839 -0.000419
4.47457 12.27935 7.04805 0.002194 0.008628 0.007964
5.86275 12.38191 7.08425 -0.006425 -0.000428 -0.000658
6.44207 0.03622 7.66899 -0.002001 0.001367 0.005098
5.62933 1.03910 8.20015 0.005422 0.011473 -0.000436
4.23695 0.94471 8.11906 0.005338 -0.007651 0.000454
3.66504 13.29743 7.53933 0.003823 0.003871 0.002861
7.17185 2.05894 9.91140 -0.001947 0.002273 0.000018
7.29433 3.43089 10.47693 0.001060 -0.001182 0.000963
6.34479 4.24778 9.85528 0.000177 0.011603 0.002309
5.66256 3.45056 8.81360 0.004252 -0.009662 -0.000085
6.14748 5.58217 10.19829 -0.003132 -0.003061 -0.009262
7.01854 6.06494 11.16683 0.004240 -0.004223 -0.001415
7.98900 5.25559 11.76302 -0.000946 -0.006406 -0.004064
8.15122 3.90799 11.46271 -0.002529 -0.001940 0.004403
8.84493 6.10812 12.61484 0.002936 0.010798 0.004522
7.21842 7.45925 11.64405 0.009736 0.006277 0.003824
9.27552 8.56490 12.60884 0.000735 0.005069 -0.001197
10.26273 8.50685 0.06133 -0.007447 -0.004210 -0.004194
11.25277 9.47936 0.10681 0.004431 0.005176 -0.000566
11.23707 10.53383 12.73531 -0.003577 -0.001160 -0.008309
10.21746 10.63654 11.78938 0.010343 -0.000564 -0.000797
9.23912 9.65052 11.71869 -0.003375 -0.007073 -0.002277
12.58268 11.97394 0.46249 -0.002619 0.004972 0.002040
0.44999 12.10393 0.84318 0.012723 -0.003514 -0.015282
0.76450 12.50254 2.14774 0.020099 0.000622 0.007812
13.20204 12.80435 3.03605 -0.007454 -0.004527 -0.000985
11.86915 12.77979 2.60225 0.018014 -0.005129 -0.024066
11.55404 12.35082 1.32863 0.019460 0.004544 0.005796
12.54490 12.32551 5.32944 0.000559 0.001173 0.005247
12.60353 13.03775 6.61078 -0.004149 -0.003543 -0.001377
0.19115 0.48189 6.54666 -0.001394 0.002083 -0.003394
0.67348 0.53292 5.12167 0.002287 0.002144 0.005338
0.61312 1.16959 7.68173 0.008175 -0.002856 -0.010607
13.31435 0.96630 8.83068 -0.007552 -0.004644 0.009704
12.14827 0.20602 8.80573 -0.003132 -0.004105 -0.007012
11.77926 12.89768 7.71546 0.009437 0.009397 0.000353
11.45428 0.30987 10.10098 -0.003891 -0.003837 -0.008669
0.04597 1.49115 10.24559 -0.006580 -0.006122 -0.001273
11.91770 1.47218 12.26073 0.006976 0.011026 0.015184
10.56693 1.48486 12.65669 0.006949 -0.000164 -0.003094
10.19899 1.93250 0.38670 0.001054 0.000726 -0.004006
11.16881 2.39802 1.27618 -0.001052 -0.002502 -0.005093
12.51492 2.36041 0.90562 0.009770 -0.003793 -0.011917
12.89098 1.88971 13.18864 -0.013576 -0.005060 -0.012905
9.77607 3.38999 3.04410 -0.007107 0.006726 0.019777
8.81888 4.03728 2.25490 -0.000727 0.000999 0.011222
7.75946 4.71826 2.86263 -0.001106 -0.002525 0.017011
7.64349 4.75532 4.25137 0.003263 -0.005680 -0.014639
8.59646 4.09068 5.03684 -0.002104 0.001898 0.000056
9.65058 3.40859 4.44180 -0.007032 0.006652 -0.004656
5.41121 5.37238 5.43118 -0.001311 -0.009037 -0.009827
5.13340 6.51234 6.37984 -0.001666 0.007459 0.007495
6.24160 7.36803 6.37119 -0.004210 -0.002302 0.000133
7.18627 6.88146 5.34278 0.001230 -0.008780 -0.008644
6.38513 8.44910 7.23775 -0.004740 0.005285 0.004337
5.31526 8.65497 8.09732 -0.002906 0.001157 -0.003917
4.16267 7.86760 8.05859 -0.002690 -0.002992 -0.006929
4.03974 6.76417 7.20988 -0.006059 -0.000260 0.001810
3.16137 8.48838 8.97423 -0.002703 -0.002342 -0.003445
5.11561 9.75525 9.07107 0.000818 0.005990 -0.001655
3.05389 10.77922 10.05055 0.003148 -0.000318 -0.001482
1.68981 10.93504 9.78114 -0.001643 -0.001625 -0.000987
1.02216 12.10501 10.13476 -0.006739 -0.001682 -0.003550
1.72642 13.18383 10.67686 0.006726 -0.005108 0.000603
3.05656 12.98503 11.06237 0.000774 -0.000817 -0.001367
3.71298 11.78778 10.77581 0.004419 -0.003908 0.000405
1.50635 3.63245 10.08354 0.004326 0.005331 -0.012701
0.10196 3.06607 10.24798 0.004637 0.003336 -0.018057
12.57409 3.59734 9.26431 0.003418 0.003406 -0.006373
12.96884 4.30837 8.18193 -0.002210 -0.014493 0.015916
0.90637 4.52647 7.89627 0.006445 0.002811 -0.002352
1.86654 4.17641 8.78218 -0.027632 -0.019120 0.018484
11.08545 5.88027 7.97544 -0.009630 -0.000367 0.006158
10.87361 7.00176 7.05514 0.001837 0.007384 -0.003093
11.51390 6.71080 5.84143 -0.006005 0.001957 0.006323
12.29874 5.46473 6.03020 0.001015 0.001689 -0.013329
11.38585 7.53206 4.72348 0.003700 -0.006409 0.001953
10.62931 8.68008 4.93577 -0.001565 -0.002738 0.008168
10.10841 9.01636 6.18732 0.001280 -0.000007 -0.009741
10.18927 8.18506 7.29222 0.000899 -0.009289 0.000598
9.32957 10.26256 6.05884 -0.000954 0.010574 -0.005442
10.09581 9.66099 3.95435 -0.008062 0.002095 0.001118
8.61209 11.69061 4.17175 -0.002569 -0.002173 -0.004995
7.82304 11.57924 3.02258 -0.002352 0.015973 0.007673
7.03468 12.65263 2.60551 0.012817 0.003603 0.019536
7.03779 0.36996 3.35128 0.010107 -0.005471 0.004152
7.87109 0.49319 4.46905 -0.005168 0.000256 -0.004923
8.65879 12.90171 4.87449 0.005470 0.000528 0.009214
5.59086 1.72947 1.95277 -0.002520 0.004638 -0.016653
4.40586 2.46251 2.06405 -0.006987 0.005448 -0.002277
3.75655 2.87094 0.90165 -0.001524 0.004649 0.012409
4.27049 2.54522 13.18074 -0.001901 -0.006546 -0.002737
5.45291 1.81006 13.09339 -0.002526 -0.001435 0.028996
6.13247 1.40871 0.70544 -0.009975 0.002493 0.001136
12.07659 6.87386 11.01897 0.003233 0.007221 -0.002438
3.38439 8.50261 1.85966 0.009036 0.011399 0.019416
6.18686 2.14751 8.89317 0.003405 0.006229 0.001526
8.41557 7.44664 12.40503 0.002196 0.004611 0.000263
13.37921 13.01944 4.43450 0.005702 0.001382 0.001479
12.27761 1.05571 10.94415 0.005849 0.003398 0.011244
6.72247 5.62789 4.92232 -0.008343 0.011509 0.000405
3.75977 9.65815 9.51001 -0.000989 0.000617 -0.002312
12.04852 5.04023 7.37988 0.004388 -0.006040 0.005755
9.30328 10.57225 4.69498 0.011975 -0.019880 0.011823
3.79473 11.10573 6.74396 0.008494 0.003576 -0.015679
12.19079 4.85987 12.18102 0.004378 0.004535 0.000607
12.54545 8.97602 10.14031 0.000821 -0.011488 0.007191
3.07829 6.25674 2.47560 -0.000763 -0.001274 0.008488
3.32061 10.49603 0.61735 0.002070 0.001780 -0.000216
12.26462 11.47979 12.74220 0.002136 -0.003123 0.008346
7.74483 1.04185 10.26189 -0.003291 -0.000837 0.006657
4.81654 3.82781 8.01414 0.002587 0.003663 -0.001052
9.76032 5.74526 13.33620 0.002606 -0.000502 0.001864
6.51418 8.43288 11.42272 0.002476 0.005996 -0.008404
10.92118 2.77642 2.58783 -0.008134 0.003229 -0.002377
11.93003 11.29514 5.08847 0.001161 0.001745 -0.005018
1.50844 1.26292 4.61984 0.002012 -0.001908 0.001513
10.34648 13.31273 10.35142 -0.002330 0.002982 0.000701
2.28058 3.69419 11.04520 0.003149 -0.005389 -0.011538
1.22819 1.00284 10.88440 -0.000360 -0.006868 0.001586
4.71286 4.42358 5.14075 -0.003011 -0.000094 -0.000889
8.17949 7.44372 4.90239 0.001366 0.000067 0.001580
2.02595 8.08261 9.19405 -0.000260 0.001300 -0.000444
5.92552 10.59945 9.40686 -0.006528 -0.004454 -0.003663
6.21690 1.44596 3.15364 0.009750 -0.004011 -0.007999
10.53858 5.67968 9.05875 0.003800 0.000611 -0.002161
13.04196 4.89569 5.25005 -0.003416 -0.003816 0.010135
8.77371 10.88251 6.96227 -0.001466 -0.000831 0.005635
10.23943 9.67767 2.74676 0.001865 -0.005178 -0.005256
1.36089 9.90851 11.98638 0.000538 0.001114 -0.002897
1.03885 5.27184 0.49103 0.002867 -0.003415 0.005462
5.22316 10.37115 2.42949 -0.003537 -0.001822 0.004806
5.39253 11.63188 4.56194 -0.003128 -0.008014 0.005389
2.21694 9.23308 6.21715 0.002527 0.000936 0.001483
2.05930 7.96123 4.08660 -0.003788 -0.001015 -0.001455
6.50714 11.57901 6.73358 0.003735 -0.000108 0.002211
7.52555 0.09242 7.76172 -0.000774 0.003075 0.002834
3.61114 1.72252 8.55036 0.003167 0.004624 0.002453
2.58779 13.15368 7.52839 -0.004618 0.000483 0.001896
5.39321 6.20337 9.71744 0.008760 0.000688 -0.001744
8.92270 3.29738 11.93186 -0.001363 0.000860 0.003425
10.27281 7.69723 0.78336 -0.000509 0.009189 -0.002770
12.01546 9.43470 0.88268 -0.000112 0.001117 -0.000392
10.18559 11.48588 11.10998 0.000612 0.000093 -0.009957
8.45002 9.73767 10.97252 0.006997 -0.002111 0.000373
1.24930 11.84216 0.14954 -0.003274 0.003874 0.005810
1.80612 12.53453 2.46960 -0.007459 0.000767 0.002098
11.06953 13.07266 3.28166 -0.003894 0.003439 0.004910
10.51542 12.28139 1.00938 -0.005860 0.001379 -0.010560
1.47981 1.82825 7.65161 0.000741 -0.003693 -0.001397
10.91344 12.23396 7.74513 -0.004403 -0.004227 0.002158
9.80141 1.11013 11.97921 0.003639 0.007725 0.004533
9.15007 1.89415 0.67864 -0.006680 0.003749 0.006750
13.27222 2.67734 1.62458 -0.001666 -0.002186 -0.000747
0.47933 1.84945 12.93781 -0.002364 -0.001468 -0.004575
8.93675 4.07771 1.17554 -0.001951 -0.000402 -0.007665
7.03676 5.25689 2.24819 -0.007992 -0.001387 -0.006420
8.51947 4.13263 6.12596 -0.004690 0.001922 -0.008567
10.40786 2.90280 5.04239 0.001895 -0.000586 0.008984
7.25725 9.10264 7.24668 -0.002212 -0.002462 -0.001879
3.14537 6.14530 7.19158 -0.000672 -0.002371 -0.000886
1.11373 10.13531 9.32301 -0.002905 -0.003813 -0.001257
13.42402 12.13099 9.97150 -0.007279 -0.003826 0.001959
3.58734 0.31615 11.57668 -0.001510 -0.005013 0.002068
4.75343 11.66883 11.06633 -0.006446 -0.003921 -0.004041
13.24913 3.36881 11.25920 -0.000066 0.000601 0.006263
11.51791 3.43354 9.47374 -0.002816 0.004266 0.001808
1.17562 5.00515 6.95430 -0.001236 -0.005028 -0.001618
2.91868 4.38679 8.59758 0.018606 0.000658 -0.010908
11.81522 7.27767 3.75389 0.000015 -0.001561 0.000319
9.73901 8.43410 8.25343 0.001798 -0.002792 0.004834
7.80148 10.64029 2.47027 -0.003039 -0.003863 -0.001246
6.38420 12.53827 1.74040 -0.009072 -0.000249 -0.015650
7.85652 1.42972 5.02210 0.000947 0.013543 0.004910
9.28540 12.99431 5.75971 -0.011418 0.002503 -0.009549
4.02595 2.71593 3.05538 0.009571 -0.001928 -0.013009
2.83974 3.45712 0.98451 0.003670 -0.000056 0.001649
5.86475 1.52981 12.12368 -0.003848 -0.002052 -0.002404
7.06794 0.85685 0.62267 -0.003801 -0.001723 0.001058
11.29826 6.61857 10.40210 0.003880 -0.000634 0.004902
3.74505 2.86712 12.28327 0.000056 -0.002826 0.010823
-----------------------------------------------------------------------------------
total drift: -0.021074 -0.032481 0.034891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6266676305 eV
energy without entropy= -1428.6754165370 energy(sigma->0) = -1428.64291727
d Force = 0.2770050E-03[ 0.213E-03, 0.342E-03] d Energy = 0.2815247E-03-0.452E-05
d Force =-0.7918630E+00[-0.792E+00,-0.792E+00] d Ewald =-0.7918635E+00 0.498E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000282 1 .order -0.000277 -0.000342 -0.000213
(g-gl).g = 0.203E-02 g.g = 0.186E-02 gl.gl = 0.183E-02
g(Force) = 0.186E-02 g(Stress)= 0.000E+00 ortho =-0.153E-03
gamma = 1.10906
trial = 0.20197
opt step = 0.53467 (harmonic = 0.53467) maximal distance =0.00207227
next E = -1428.626838 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9131250E-04 (-0.1587870E-01)
number of electron 692.0000086 magnetization
augmentation part 29.5091804 magnetization
free energy = -0.142862658331E+04 energy without entropy= -0.142867525798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2655033E-03 (-0.3308350E-03)
number of electron 692.0000086 magnetization
augmentation part 29.5091935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9817
0.9817
free energy = -0.142862684882E+04 energy without entropy= -0.142867555674E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1933142E-04 (-0.8575140E-05)
number of electron 692.0000086 magnetization
augmentation part 29.5093072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
0.9699 2.0334
free energy = -0.142862682948E+04 energy without entropy= -0.142867550462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1383378E-06 (-0.3885650E-05)
number of electron 692.0000086 magnetization
augmentation part 29.5093072 magnetization
free energy = -0.142862682962E+04 energy without entropy= -0.142867550100E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1521 2 -55.2437 3 -55.2621 4 -57.1738 5 -55.1089
6 -55.3116 7 -55.3269 8 -55.2117 9 -57.2516 10 -57.2726
11 -55.3653 12 -54.4481 13 -54.3296 14 -55.8783 15 -54.3794
16 -54.4973 17 -55.6871 18 -54.2653 19 -54.3681 20 -55.4102
21 -54.4215 22 -54.2580 23 -57.4278 24 -55.5392 25 -55.5362
26 -57.4725 27 -55.4409 28 -55.5457 29 -55.5096 30 -55.3577
31 -57.4036 32 -57.4533 33 -55.3258 34 -54.1333 35 -54.0827
36 -55.4422 37 -53.8895 38 -54.1543 39 -55.5842 40 -54.1494
41 -54.3200 42 -55.2691 43 -54.2812 44 -54.1416 45 -57.3194
46 -55.3439 47 -55.4261 48 -57.3133 49 -55.2933 50 -55.4963
51 -55.2653 52 -55.2108 53 -56.9528 54 -57.5115 55 -55.3815
56 -54.2130 57 -54.3038 58 -55.7104 59 -54.1843 60 -54.2838
61 -55.9911 62 -54.4009 63 -54.5731 64 -55.4179 65 -54.6765
66 -54.5149 67 -57.2319 68 -55.4046 69 -55.4043 70 -57.2932
71 -55.2442 72 -55.3470 73 -55.3961 74 -55.3267 75 -57.3354
76 -57.1788 77 -55.3229 78 -54.1854 79 -54.2385 80 -55.7634
81 -54.1510 82 -54.2017 83 -56.4662 84 -55.0484 85 -55.0433
86 -56.0577 87 -55.1958 88 -54.6334 89 -57.8836 90 -55.6139
91 -55.6191 92 -57.7319 93 -55.4260 94 -55.4539 95 -55.4349
96 -55.4144 97 -57.3601 98 -57.3064 99 -55.4613 100 -54.5577
101 -54.4463 102 -55.8809 103 -54.3276 104 -54.5334 105 -55.4804
106 -53.8066 107 -53.8687 108 -53.6703 109 -53.9960 110 -54.0655
111 -70.2741 112 -70.6337 113 -70.9097 114 -70.8749 115 -70.7029
116 -70.5776 117 -70.6060 118 -70.7024 119 -71.2026 120 -70.8081
121 -77.2684 122 -75.8438 123 -75.8178 124 -75.9531 125 -76.0080
126 -76.8690 127 -76.1007 128 -76.1938 129 -76.1437 130 -76.1568
131 -77.3078 132 -76.0996 133 -75.9486 134 -75.5341 135 -75.7711
136 -77.2010 137 -75.8620 138 -76.0276 139 -76.0187 140 -75.8856
141 -77.1517 142 -76.7028 143 -76.4548 144 -76.0775 145 -75.9964
146 -37.9634 147 -38.1213 148 -37.6282 149 -37.6369 150 -37.7631
151 -37.7715 152 -37.4830 153 -37.5191 154 -37.7617 155 -37.6608
156 -38.4082 157 -38.2162 158 -37.2879 159 -37.4163 160 -36.9697
161 -37.2928 162 -37.3392 163 -37.4327 164 -37.5868 165 -37.4496
166 -38.3015 167 -38.1300 168 -37.2459 169 -37.7267 170 -37.4189
171 -37.4442 172 -37.6383 173 -37.7306 174 -38.0410 175 -37.8669
176 -38.1815 177 -38.2714 178 -37.2813 179 -37.6917 180 -37.3867
181 -37.2096 182 -37.8941 183 -38.1207 184 -38.1964 185 -37.7585
186 -38.3377 187 -38.3750 188 -37.7127 189 -37.7602 190 -37.6126
191 -37.8247 192 -36.8983 193 -37.0585 194 -37.3431 195 -37.5864
196 -39.8459 197 -36.8210
E-fermi : -0.4038 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9958 2.00000
2 -22.6762 2.00000
3 -22.6629 2.00000
4 -22.6266 2.00000
5 -22.6175 2.00000
6 -22.5760 2.00000
7 -22.5748 2.00000
8 -22.5439 2.00000
9 -22.4712 2.00000
10 -22.4494 2.00000
11 -22.4073 2.00000
12 -22.4029 2.00000
13 -22.3525 2.00000
14 -22.2887 2.00000
15 -22.2253 2.00000
16 -22.1030 2.00000
17 -22.0867 2.00000
18 -21.9879 2.00000
19 -21.9360 2.00000
20 -21.9032 2.00000
21 -21.8825 2.00000
22 -21.8698 2.00000
23 -21.7991 2.00000
24 -21.7399 2.00000
25 -21.5118 2.00000
26 -20.2858 2.00000
27 -19.9512 2.00000
28 -19.8872 2.00000
29 -19.8823 2.00000
30 -19.7774 2.00000
31 -19.7405 2.00000
32 -19.7370 2.00000
33 -19.6947 2.00000
34 -19.6506 2.00000
35 -19.3838 2.00000
36 -18.1711 2.00000
37 -18.1029 2.00000
38 -17.9782 2.00000
39 -17.9330 2.00000
40 -17.7552 2.00000
41 -17.2888 2.00000
42 -17.1336 2.00000
43 -17.1182 2.00000
44 -16.9804 2.00000
45 -16.9068 2.00000
46 -16.8483 2.00000
47 -16.7682 2.00000
48 -16.6890 2.00000
49 -16.5917 2.00000
50 -16.4096 2.00000
51 -16.0276 2.00000
52 -15.9571 2.00000
53 -15.8630 2.00000
54 -15.7558 2.00000
55 -15.6267 2.00000
56 -15.3669 2.00000
57 -15.2803 2.00000
58 -15.2523 2.00000
59 -15.0700 2.00000
60 -15.0113 2.00000
61 -14.9950 2.00000
62 -14.7864 2.00000
63 -14.7570 2.00000
64 -14.7252 2.00000
65 -14.4254 2.00000
66 -14.3423 2.00000
67 -14.2903 2.00000
68 -14.2238 2.00000
69 -14.1995 2.00000
70 -14.1793 2.00000
71 -14.0905 2.00000
72 -14.0292 2.00000
73 -13.9914 2.00000
74 -13.9745 2.00000
75 -13.9286 2.00000
76 -13.8691 2.00000
77 -13.7145 2.00000
78 -13.6518 2.00000
79 -13.4929 2.00000
80 -13.3889 2.00000
81 -13.0464 2.00000
82 -12.9233 2.00000
83 -12.8924 2.00000
84 -12.7892 2.00000
85 -12.6645 2.00000
86 -12.5690 2.00000
87 -12.5521 2.00000
88 -12.5098 2.00000
89 -12.4497 2.00000
90 -12.2892 2.00000
91 -12.1751 2.00000
92 -12.0073 2.00000
93 -11.9679 2.00000
94 -11.7478 2.00000
95 -11.7019 2.00000
96 -11.6242 2.00000
97 -11.4689 2.00000
98 -11.4542 2.00000
99 -11.3292 2.00000
100 -11.2078 2.00000
101 -11.1698 2.00000
102 -11.0728 2.00000
103 -11.0464 2.00000
104 -10.9960 2.00000
105 -10.9778 2.00000
106 -10.8999 2.00000
107 -10.8350 2.00000
108 -10.6930 2.00000
109 -10.6540 2.00000
110 -10.5728 2.00000
111 -10.5515 2.00000
112 -10.5299 2.00000
113 -10.4222 2.00000
114 -10.3799 2.00000
115 -10.3395 2.00000
116 -10.2731 2.00000
117 -10.2682 2.00000
118 -10.2055 2.00000
119 -10.1871 2.00000
120 -10.1079 2.00000
121 -10.0586 2.00000
122 -10.0065 2.00000
123 -9.9223 2.00000
124 -9.8026 2.00000
125 -9.7125 2.00000
126 -9.5759 2.00000
127 -9.4760 2.00000
128 -9.4201 2.00000
129 -9.3284 2.00000
130 -9.2186 2.00000
131 -9.1774 2.00000
132 -9.1180 2.00000
133 -9.1002 2.00000
134 -9.0461 2.00000
135 -8.9528 2.00000
136 -8.8641 2.00000
137 -8.8192 2.00000
138 -8.8033 2.00000
139 -8.7872 2.00000
140 -8.7119 2.00000
141 -8.7013 2.00000
142 -8.4657 2.00000
143 -8.4024 2.00000
144 -8.3536 2.00000
145 -8.2847 2.00000
146 -8.1458 2.00000
147 -8.1079 2.00000
148 -8.0798 2.00000
149 -8.0172 2.00000
150 -7.9043 2.00000
151 -7.8675 2.00000
152 -7.8472 2.00000
153 -7.7995 2.00000
154 -7.7827 2.00000
155 -7.7125 2.00000
156 -7.6718 2.00000
157 -7.6261 2.00000
158 -7.5747 2.00000
159 -7.5301 2.00000
160 -7.4258 2.00000
161 -7.3949 2.00000
162 -7.3463 2.00000
163 -7.3011 2.00000
164 -7.2170 2.00000
165 -7.1942 2.00000
166 -7.1590 2.00000
167 -7.1427 2.00000
168 -7.1231 2.00000
169 -7.1173 2.00000
170 -7.1029 2.00000
171 -7.0552 2.00000
172 -7.0324 2.00000
173 -7.0212 2.00000
174 -7.0038 2.00000
175 -6.9635 2.00000
176 -6.9364 2.00000
177 -6.9124 2.00000
178 -6.8886 2.00000
179 -6.8550 2.00000
180 -6.8235 2.00000
181 -6.8159 2.00000
182 -6.7975 2.00000
183 -6.7487 2.00000
184 -6.7420 2.00000
185 -6.6917 2.00000
186 -6.6858 2.00000
187 -6.6615 2.00000
188 -6.6388 2.00000
189 -6.5911 2.00000
190 -6.5711 2.00000
191 -6.5242 2.00000
192 -6.4804 2.00000
193 -6.4621 2.00000
194 -6.4419 2.00000
195 -6.3978 2.00000
196 -6.3844 2.00000
197 -6.3793 2.00000
198 -6.3580 2.00000
199 -6.3374 2.00000
200 -6.2946 2.00000
201 -6.2703 2.00000
202 -6.2263 2.00000
203 -6.1953 2.00000
204 -6.1803 2.00000
205 -6.1455 2.00000
206 -6.1254 2.00000
207 -6.1064 2.00000
208 -6.1023 2.00000
209 -6.0524 2.00000
210 -6.0239 2.00000
211 -6.0037 2.00000
212 -5.9952 2.00000
213 -5.9520 2.00000
214 -5.9445 2.00000
215 -5.9180 2.00000
216 -5.9090 2.00000
217 -5.8918 2.00000
218 -5.8695 2.00000
219 -5.8521 2.00000
220 -5.8295 2.00000
221 -5.7991 2.00000
222 -5.7710 2.00000
223 -5.7545 2.00000
224 -5.7125 2.00000
225 -5.6887 2.00000
226 -5.6836 2.00000
227 -5.6384 2.00000
228 -5.6195 2.00000
229 -5.5783 2.00000
230 -5.5512 2.00000
231 -5.5332 2.00000
232 -5.5193 2.00000
233 -5.5169 2.00000
234 -5.4609 2.00000
235 -5.4504 2.00000
236 -5.4021 2.00000
237 -5.3810 2.00000
238 -5.3583 2.00000
239 -5.3305 2.00000
240 -5.3082 2.00000
241 -5.2865 2.00000
242 -5.2573 2.00000
243 -5.2417 2.00000
244 -5.2065 2.00000
245 -5.1924 2.00000
246 -5.1780 2.00000
247 -5.1184 2.00000
248 -5.1052 2.00000
249 -5.0910 2.00000
250 -5.0805 2.00000
251 -5.0564 2.00000
252 -5.0105 2.00000
253 -4.9797 2.00000
254 -4.9637 2.00000
255 -4.9409 2.00000
256 -4.9198 2.00000
257 -4.8547 2.00000
258 -4.8431 2.00000
259 -4.8173 2.00000
260 -4.7841 2.00000
261 -4.7695 2.00000
262 -4.7388 2.00000
263 -4.6963 2.00000
264 -4.6450 2.00000
265 -4.6307 2.00000
266 -4.5624 2.00000
267 -4.4901 2.00000
268 -4.3971 2.00000
269 -4.3464 2.00000
270 -4.3190 2.00000
271 -4.2977 2.00000
272 -4.1485 2.00000
273 -4.1424 2.00000
274 -4.1131 2.00000
275 -4.0813 2.00000
276 -3.9921 2.00000
277 -3.9918 2.00000
278 -3.8663 2.00000
279 -3.8122 2.00000
280 -3.7144 2.00000
281 -3.6045 2.00000
282 -3.5633 2.00000
283 -3.4555 2.00000
284 -3.4463 2.00000
285 -3.4251 2.00000
286 -3.4115 2.00000
287 -3.2743 2.00000
288 -3.1403 2.00000
289 -3.0582 2.00000
290 -2.9875 2.00000
291 -2.9368 2.00000
292 -2.9102 2.00000
293 -2.8713 2.00000
294 -2.8693 2.00000
295 -2.8495 2.00000
296 -2.8125 2.00000
297 -2.7845 2.00000
298 -2.7540 2.00000
299 -2.7431 2.00000
300 -2.6837 2.00000
301 -2.6390 2.00000
302 -2.6314 2.00000
303 -2.6025 2.00000
304 -2.5649 2.00000
305 -2.5147 2.00000
306 -2.4959 2.00000
307 -2.4764 2.00000
308 -2.3946 2.00000
309 -2.3801 2.00000
310 -2.3770 2.00000
311 -2.3575 2.00000
312 -2.3250 2.00000
313 -2.3055 2.00000
314 -2.2941 2.00000
315 -2.2371 2.00000
316 -2.2207 2.00000
317 -2.1917 2.00000
318 -2.0771 2.00000
319 -1.9895 2.00000
320 -1.9397 2.00000
321 -1.8958 2.00000
322 -1.8673 2.00000
323 -1.8526 2.00000
324 -1.8195 2.00000
325 -1.8070 2.00000
326 -1.7929 2.00000
327 -1.7784 2.00000
328 -1.7487 2.00000
329 -1.6929 2.00000
330 -1.6469 2.00000
331 -1.6397 2.00000
332 -1.5653 2.00000
333 -1.5549 2.00000
334 -1.5079 2.00000
335 -1.5032 2.00000
336 -1.4707 2.00000
337 -1.4571 2.00000
338 -1.4135 2.00000
339 -1.3960 2.00000
340 -1.3230 2.00000
341 -1.2097 2.00000
342 -0.9008 2.00248
343 -0.7308 2.04290
344 -0.6442 2.07075
345 -0.5610 1.97272
346 -0.5414 1.91115
347 0.4822 -0.00000
348 0.5881 -0.00000
349 0.7857 -0.00000
350 0.8426 -0.00000
351 1.0212 -0.00000
352 1.1474 -0.00000
353 1.5999 -0.00000
354 1.6242 -0.00000
355 1.7717 -0.00000
356 1.7947 -0.00000
357 1.8418 -0.00000
358 1.9121 -0.00000
359 1.9237 -0.00000
360 2.1135 -0.00000
361 2.1743 -0.00000
362 2.6813 -0.00000
363 2.9207 -0.00000
364 3.0166 -0.00000
365 3.0280 -0.00000
366 3.0735 -0.00000
367 3.1715 -0.00000
368 3.1898 -0.00000
369 3.2294 -0.00000
370 3.3020 -0.00000
371 3.3176 -0.00000
372 3.3549 -0.00000
373 3.3815 -0.00000
374 3.4790 -0.00000
375 3.5456 -0.00000
376 3.5470 -0.00000
377 3.5833 -0.00000
378 3.6084 -0.00000
379 3.6859 -0.00000
380 3.7759 -0.00000
381 3.8162 -0.00000
382 3.9859 -0.00000
383 4.0709 -0.00000
384 4.1690 -0.00000
385 4.3940 -0.00000
386 4.5666 -0.00000
387 4.6089 -0.00000
388 4.6335 -0.00000
389 4.6578 -0.00000
390 4.6714 -0.00000
391 4.7227 -0.00000
392 4.7602 -0.00000
393 4.8015 -0.00000
394 4.8246 -0.00000
395 4.8653 -0.00000
396 4.9375 0.00000
397 4.9574 0.00000
398 4.9844 0.00000
399 5.0054 0.00000
400 5.0266 0.00000
401 5.0405 0.00000
402 5.0911 0.00000
403 5.1038 0.00000
404 5.1340 0.00000
405 5.2170 0.00000
406 5.2464 0.00000
407 5.3708 0.00000
408 5.4107 0.00000
409 5.4640 0.00000
410 5.5299 0.00000
411 5.6019 0.00000
412 5.6663 0.00000
413 5.7014 0.00000
414 5.7981 0.00000
415 5.8709 0.00000
416 5.9394 0.00000
417 5.9856 0.00000
418 6.0766 0.00000
419 6.1447 0.00000
420 6.1734 0.00000
421 6.2163 0.00000
422 6.2799 0.00000
423 6.3309 0.00000
424 6.3564 0.00000
425 6.3641 0.00000
426 6.4281 0.00000
427 6.5101 0.00000
428 6.5641 0.00000
429 6.5890 0.00000
430 6.6734 0.00000
431 6.7029 0.00000
432 6.7148 0.00000
433 6.7292 0.00000
434 6.7838 0.00000
435 6.7866 0.00000
436 6.8503 0.00000
437 6.8811 0.00000
438 6.9171 0.00000
439 6.9390 0.00000
440 6.9938 0.00000
441 7.0000 0.00000
442 7.0276 0.00000
443 7.0763 0.00000
444 7.1318 0.00000
445 7.1405 0.00000
446 7.1767 0.00000
447 7.1910 0.00000
448 7.2259 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
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0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.451 -0.033 -0.313 -0.105 -0.004 -0.070
-4.359 2.233 0.285 0.054 0.240 0.067 0.003 0.045
-0.451 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035
-0.033 0.054 -0.198 1.401 0.209 -0.039 0.119 0.027
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-0.070 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.06121 120.47798 -2883.31587 -163.37251 2273.47702 1140.76549
Hartree 6022.07145 9691.11758 6570.81378 -297.68368 1164.11387 218.02049
E(xc) -2772.66932 -2774.41630 -2771.93234 1.04304 5.79834 4.93997
Local -10844.12355-18533.90818-12371.90527 488.89958 -3366.02867 -1278.25391
n-local -1259.75516 -1258.74915 -1258.08315 -8.23784 0.14493 -5.23701
augment 137.11874 139.32923 140.83600 -0.38109 2.27539 0.24027
Kinetic 11613.40543 11703.95537 11658.88719 -18.14141 -81.29741 -76.03721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1992346 -16.3790758 -18.8852882 2.1260992 -1.5165287 4.4380999
in kB -13.1736205 -10.6821735 -12.3166855 1.3866082 -0.9890560 2.8944584
external PRESSURE = -12.0574932 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.982E+01 0.434E+01 0.600E+02 0.496E-12 0.611E-12 0.373E-12 -.982E+01 -.434E+01 -.599E+02 -.154E-01 -.291E-01 -.275E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61354 5.98331 11.93896 0.004331 -0.003988 0.005574
0.30398 6.68501 12.54353 0.006391 -0.002766 0.008739
0.39432 7.95764 11.96146 0.005269 0.007325 0.002117
12.78845 8.07047 10.92630 -0.004364 0.002929 -0.011452
1.31640 8.90239 12.39832 -0.005454 -0.002988 -0.002916
2.12251 8.49085 13.45340 -0.005320 -0.008686 0.000273
2.04341 7.21017 0.48126 -0.007982 -0.001090 -0.000635
1.13833 6.25586 0.03264 -0.008122 -0.000400 -0.006567
2.88439 7.18427 1.70522 -0.001840 0.005279 -0.014408
3.01137 9.32361 0.76045 -0.000947 0.001338 -0.012254
3.64944 9.08235 3.13200 -0.007120 0.002517 0.014725
4.58811 10.10311 3.27153 0.000398 0.000924 -0.003562
4.67992 10.81451 4.46965 0.004923 0.007481 -0.003818
3.82746 10.48337 5.52111 0.008306 0.006923 0.007150
2.89372 9.44802 5.38967 -0.010592 -0.004423 -0.002105
2.80423 8.74863 4.20035 0.000580 -0.005012 -0.022333
4.47476 12.27968 7.04852 0.004799 0.004332 0.001959
5.86300 12.38222 7.08454 -0.008777 -0.001944 0.000448
6.44243 0.03644 7.66928 -0.009258 0.006919 0.006483
5.62947 1.03937 8.20046 0.010422 0.009371 0.000329
4.23701 0.94495 8.11939 0.014645 -0.000834 0.001895
3.66529 13.29785 7.53960 -0.000162 -0.004732 0.000665
7.17166 2.05911 9.91215 -0.002988 -0.005643 -0.002646
7.29403 3.43072 10.47733 0.007389 0.012609 0.008345
6.34486 4.24776 9.85524 0.006253 0.017314 0.009715
5.66294 3.45090 8.81371 0.001197 -0.018307 -0.005893
6.14809 5.58221 10.19784 -0.010337 0.013319 -0.006924
7.01908 6.06530 11.16659 -0.003276 -0.012717 -0.009021
7.98925 5.25587 11.76312 -0.007065 -0.010141 -0.008655
8.15092 3.90816 11.46303 0.005181 -0.010091 0.008907
8.84523 6.10830 12.61469 0.003294 0.013539 0.005188
7.21915 7.45953 11.64332 0.011191 0.006747 0.006266
9.27591 8.56499 12.60864 -0.001695 0.006918 -0.003995
10.26265 8.50697 0.06152 0.002994 0.004910 -0.002886
11.25298 9.47957 0.10716 -0.008366 -0.004293 -0.005748
11.23754 10.53365 12.73520 0.001991 0.001997 -0.000905
10.21817 10.63653 11.78921 0.004794 -0.008049 -0.002880
9.23972 9.65052 11.71823 0.003620 -0.004509 0.003615
12.58317 11.97402 0.46251 -0.007311 0.000186 -0.001395
0.45045 12.10378 0.84335 0.004841 -0.000380 -0.013199
0.76488 12.50240 2.14786 0.006019 0.002467 0.009616
13.20212 12.80433 3.03602 0.001876 -0.005067 0.001025
11.86935 12.77982 2.60207 0.012324 0.000549 -0.010858
11.55439 12.35094 1.32865 0.009248 -0.000254 -0.010430
12.54488 12.32550 5.32942 -0.000073 -0.001717 0.004172
12.60354 13.03764 6.61080 -0.003523 -0.002908 -0.002815
0.19119 0.48166 6.54697 0.002871 0.002930 -0.015492
0.67372 0.53282 5.12187 -0.000421 0.001808 0.008775
0.61329 1.16943 7.68182 -0.002829 -0.011279 -0.006677
13.31438 0.96604 8.83062 -0.009463 0.000328 0.018204
12.14814 0.20601 8.80558 -0.003455 0.000418 0.004886
11.77919 12.89781 7.71533 0.009507 0.008720 0.001291
11.45399 0.31013 10.10117 -0.003859 -0.011147 -0.025120
0.04579 1.49099 10.24573 -0.004535 -0.005125 -0.005390
11.91759 1.47229 12.26067 -0.006987 0.008485 0.014268
10.56665 1.48514 12.65645 0.009710 0.002931 0.003795
10.19860 1.93309 0.38653 -0.005074 -0.007209 -0.012463
11.16850 2.39836 1.27587 0.005152 0.000028 0.000760
12.51472 2.36072 0.90536 -0.000433 -0.008182 -0.015020
12.89070 1.88964 13.18853 -0.004202 -0.002349 -0.010252
9.77579 3.39030 3.04412 -0.008612 0.008233 -0.003710
8.81830 4.03742 2.25438 0.010558 -0.006680 0.030816
7.75882 4.71820 2.86226 -0.000989 -0.000771 0.004596
7.64323 4.75529 4.25079 0.000269 -0.004115 0.003199
8.59622 4.09080 5.03663 -0.005739 0.004881 -0.014894
9.65036 3.40887 4.44161 -0.005333 0.005088 -0.003637
5.41088 5.37231 5.43097 0.014898 -0.001006 -0.010977
5.13336 6.51201 6.37953 -0.006920 0.014847 0.014512
6.24143 7.36786 6.37094 -0.003850 0.003690 0.004882
7.18606 6.88147 5.34266 0.009148 -0.015608 -0.016878
6.38485 8.44910 7.23753 -0.002456 0.000070 -0.001211
5.31485 8.65488 8.09689 0.000345 -0.001640 -0.006283
4.16229 7.86748 8.05819 -0.001918 -0.014376 -0.014650
4.03961 6.76379 7.20951 -0.006622 0.003468 0.004880
3.16091 8.48798 8.97374 0.012531 0.003794 -0.003856
5.11521 9.75499 9.07035 0.005047 0.018288 0.008158
3.05349 10.77894 10.05014 0.009075 -0.000017 -0.000613
1.68939 10.93480 9.78085 0.002030 -0.000772 0.000042
1.02175 12.10474 10.13465 -0.001926 -0.004245 -0.004143
1.72620 13.18336 10.67679 -0.001649 0.001344 0.000084
3.05623 12.98467 11.06210 0.004409 -0.005960 -0.001856
3.71270 11.78752 10.77547 0.001908 -0.008031 -0.002520
1.50689 3.63149 10.08312 -0.021608 0.015849 -0.048491
0.10236 3.06628 10.24811 0.002954 -0.019250 -0.031008
12.57445 3.59717 9.26456 -0.015750 0.000525 0.005300
12.96844 4.30810 8.18242 0.021046 0.000562 -0.012867
0.90640 4.52614 7.89607 -0.004833 0.004416 -0.002728
1.86668 4.17579 8.78165 -0.028143 -0.019743 0.015866
11.08537 5.88004 7.97556 -0.012798 -0.000184 0.011234
10.87367 7.00151 7.05540 0.000011 0.010135 -0.001194
11.51391 6.71049 5.84183 -0.007168 0.011630 -0.007187
12.29859 5.46460 6.03024 0.000145 -0.001344 -0.006925
11.38563 7.53192 4.72393 0.005980 -0.007912 -0.001018
10.62909 8.67993 4.93615 0.001260 -0.003155 -0.000056
10.10848 9.01630 6.18754 -0.002330 -0.002809 0.002620
10.18952 8.18480 7.29247 -0.001716 -0.002168 -0.003147
9.32939 10.26252 6.05917 0.015206 -0.006449 -0.023536
10.09551 9.66073 3.95458 -0.006344 0.004168 -0.011405
8.61201 11.69040 4.17192 -0.001307 0.001825 0.000732
7.82303 11.57919 3.02279 -0.006560 0.010479 -0.001578
7.03480 12.65272 2.60564 0.007766 0.015398 0.021427
7.03794 0.37041 3.35162 0.010476 -0.020005 -0.008070
7.87138 0.49323 4.46938 -0.012280 -0.000774 -0.012871
8.65886 12.90149 4.87477 -0.002878 0.002924 -0.002726
5.59104 1.72963 1.95285 -0.008613 0.005591 -0.027100
4.40600 2.46271 2.06416 0.002720 0.000686 0.006376
3.75644 2.87114 0.90230 -0.008908 0.009055 -0.006482
4.26998 2.54521 13.18117 0.005281 -0.011276 -0.005529
5.45254 1.80969 13.09377 -0.015665 0.006225 0.009693
6.13217 1.40834 0.70548 0.005624 -0.002666 0.005634
12.07674 6.87352 11.01937 0.006651 0.016091 -0.004589
3.38420 8.50274 1.85995 0.013588 0.013648 0.025283
6.18714 2.14774 8.89362 -0.004140 0.003172 -0.006319
8.41600 7.44678 12.40468 0.002153 0.006815 0.001190
13.37923 13.01943 4.43459 0.007506 0.003673 -0.002223
12.27711 1.05574 10.94412 0.020808 0.009955 0.013288
6.72203 5.62786 4.92186 0.000239 0.018013 0.001201
3.75951 9.65785 9.50944 -0.008791 0.004456 0.001446
12.04830 5.04019 7.37994 0.009985 -0.017322 0.016908
9.30307 10.57210 4.69539 0.015310 -0.023421 -0.002592
3.79481 11.10596 6.74414 0.008512 0.011318 -0.005308
12.19130 4.85981 12.18143 -0.000275 -0.005107 0.001830
12.54559 8.97576 10.14040 0.001938 -0.018396 0.012471
3.07805 6.25696 2.47602 0.003108 -0.012759 0.019381
3.32078 10.49583 0.61719 0.004215 0.008169 0.001078
12.26521 11.47957 12.74210 0.002366 0.000015 0.014311
7.74422 1.04188 10.26295 0.000035 -0.003181 0.005912
4.81717 3.82805 8.01394 0.001631 0.003343 -0.000512
9.76071 5.74558 13.33591 0.004894 -0.003447 0.005442
6.51547 8.43338 11.42138 -0.003301 0.007783 -0.006450
10.92118 2.77660 2.58769 -0.019384 0.008789 -0.001012
11.93003 11.29507 5.08834 0.002410 0.005401 -0.003763
1.50885 1.26280 4.62029 -0.000592 -0.003438 0.000558
10.34615 13.31296 10.35136 -0.003912 0.001944 0.001478
2.28102 3.69332 11.04395 0.033806 -0.003369 0.028595
1.22799 1.00248 10.88462 -0.002765 -0.008440 0.000003
4.71299 4.42345 5.14062 -0.019318 -0.016060 -0.004491
8.17970 7.44345 4.90253 -0.008191 -0.002187 0.004653
2.02582 8.08202 9.19374 -0.014319 -0.000252 0.003411
5.92507 10.59939 9.40620 -0.011448 -0.012508 -0.005570
6.21737 1.44672 3.15325 0.020006 -0.012248 0.010587
10.53840 5.67948 9.05890 0.005789 0.000971 -0.004303
13.04159 4.89534 5.25017 0.000777 -0.004899 0.005263
8.77379 10.88239 6.96221 -0.016677 0.015354 0.030926
10.23918 9.67735 2.74675 -0.001356 -0.004406 0.016797
1.36098 9.90827 11.98639 0.001063 0.002280 -0.003053
1.03880 5.27196 0.49171 0.002692 -0.001868 0.003778
5.22355 10.37141 2.42987 -0.006893 -0.003300 0.007847
5.39285 11.63229 4.56216 -0.005406 -0.010032 0.005666
2.21683 9.23374 6.21715 0.000622 0.000180 0.003752
2.05885 7.96169 4.08664 0.000687 0.004432 0.001346
6.50739 11.57932 6.73397 0.003673 -0.001186 0.001041
7.52595 0.09277 7.76179 -0.001729 0.003078 0.003313
3.61134 1.72293 8.55050 0.002052 0.005024 0.003018
2.58814 13.15387 7.52857 -0.007687 0.001105 0.001733
5.39386 6.20375 9.71651 0.017737 -0.006857 0.003859
8.92240 3.29752 11.93275 -0.007743 0.004775 -0.001730
10.27237 7.69762 0.78387 -0.000651 0.009189 -0.003570
12.01528 9.43496 0.88325 0.002751 0.001280 0.001815
10.18686 11.48573 11.10976 -0.001010 0.002857 -0.012420
8.45101 9.73764 10.97183 0.003777 -0.002088 -0.001919
1.24959 11.84213 0.14989 0.003513 0.001190 -0.000196
1.80623 12.53429 2.46963 0.001341 0.001370 0.005880
11.06956 13.07305 3.28147 0.001195 0.001030 0.000786
10.51552 12.28170 1.00911 0.004037 0.001644 -0.007864
1.47979 1.82769 7.65172 0.010791 0.004562 -0.001918
10.91345 12.23436 7.74488 -0.010670 -0.008973 0.002408
9.80114 1.11052 11.97890 0.003883 0.007466 0.004688
9.14937 1.89457 0.67820 0.001433 0.004739 0.006158
13.27182 2.67751 1.62428 0.002925 -0.000465 0.003203
0.47916 1.84908 12.93794 -0.004395 -0.001262 -0.004970
8.93616 4.07770 1.17526 -0.000682 -0.000346 -0.015386
7.03580 5.25667 2.24774 -0.004171 -0.003897 -0.002602
8.51930 4.13269 6.12540 -0.006650 0.003238 0.002414
10.40783 2.90300 5.04178 0.002480 -0.000857 0.011782
7.25704 9.10270 7.24631 -0.005420 -0.004471 -0.001031
3.14534 6.14464 7.19107 0.001253 -0.000103 -0.000196
1.11346 10.13514 9.32258 -0.005131 -0.005638 -0.002261
13.42370 12.13060 9.97140 -0.010986 -0.002536 0.001794
3.58696 0.31556 11.57631 0.002004 0.001074 0.005520
4.75316 11.66854 11.06581 -0.005709 -0.003827 -0.003733
13.24979 3.36880 11.25888 -0.003669 0.005583 0.020823
11.51809 3.43397 9.47426 0.002076 0.002927 0.002951
1.17558 5.00500 6.95396 -0.004092 -0.007445 0.003499
2.91879 4.38597 8.59672 0.019283 0.000966 -0.010558
11.81480 7.27794 3.75408 0.000068 -0.003058 0.002360
9.73957 8.43386 8.25376 0.000472 -0.002416 0.005913
7.80141 10.64014 2.47007 -0.002510 0.004498 0.004518
6.38421 12.53864 1.74019 -0.002200 -0.000123 -0.006990
7.85665 1.42984 5.02209 0.003298 0.015756 0.008890
9.28536 12.99431 5.75964 -0.004869 0.001580 -0.000654
4.02663 2.71635 3.05545 0.007379 -0.000797 -0.007225
2.83962 3.45761 0.98513 0.008136 -0.003285 0.002484
5.86416 1.52934 12.12361 -0.008091 0.000475 0.007795
7.06797 0.85634 0.62236 -0.015094 0.004833 0.002873
11.29852 6.61822 10.40261 -0.000709 -0.002352 0.001060
3.74419 2.86697 12.28360 0.004824 -0.004945 0.017060
-----------------------------------------------------------------------------------
total drift: -0.019006 -0.030204 0.062410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6268296231 eV
energy without entropy= -1428.6755010038 energy(sigma->0) = -1428.64305342
d Force = 0.1319637E-03[-0.861E-04, 0.350E-03] d Energy = 0.1619926E-03-0.300E-04
d Force =-0.1304337E+01[-0.130E+01,-0.130E+01] d Ewald =-0.1304336E+01-0.248E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1906360E-03 (-0.8574180E-02)
number of electron 692.0000086 magnetization
augmentation part 29.5093050 magnetization
free energy = -0.142862702012E+04 energy without entropy= -0.142867573954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1532468E-03 (-0.1885187E-03)
number of electron 692.0000086 magnetization
augmentation part 29.5092012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
0.9583
free energy = -0.142862717337E+04 energy without entropy= -0.142867590317E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.9991549E-05 (-0.4584301E-05)
number of electron 692.0000086 magnetization
augmentation part 29.5092012 magnetization
free energy = -0.142862716338E+04 energy without entropy= -0.142867591679E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1527 2 -55.2440 3 -55.2621 4 -57.1737 5 -55.1088
6 -55.3121 7 -55.3273 8 -55.2121 9 -57.2514 10 -57.2726
11 -55.3646 12 -54.4475 13 -54.3291 14 -55.8784 15 -54.3787
16 -54.4968 17 -55.6874 18 -54.2653 19 -54.3685 20 -55.4100
21 -54.4218 22 -54.2582 23 -57.4284 24 -55.5392 25 -55.5361
26 -57.4724 27 -55.4404 28 -55.5453 29 -55.5093 30 -55.3576
31 -57.4042 32 -57.4531 33 -55.3261 34 -54.1336 35 -54.0832
36 -55.4425 37 -53.8898 38 -54.1543 39 -55.5845 40 -54.1498
41 -54.3204 42 -55.2693 43 -54.2814 44 -54.1416 45 -57.3194
46 -55.3444 47 -55.4265 48 -57.3131 49 -55.2938 50 -55.4969
51 -55.2658 52 -55.2112 53 -56.9536 54 -57.5112 55 -55.3821
56 -54.2134 57 -54.3046 58 -55.7108 59 -54.1842 60 -54.2837
61 -55.9907 62 -54.4017 63 -54.5741 64 -55.4185 65 -54.6764
66 -54.5150 67 -57.2325 68 -55.4043 69 -55.4036 70 -57.2933
71 -55.2433 72 -55.3465 73 -55.3962 74 -55.3267 75 -57.3353
76 -57.1784 77 -55.3224 78 -54.1859 79 -54.2391 80 -55.7633
81 -54.1503 82 -54.2010 83 -56.4657 84 -55.0494 85 -55.0430
86 -56.0579 87 -55.1969 88 -54.6344 89 -57.8838 90 -55.6138
91 -55.6191 92 -57.7319 93 -55.4253 94 -55.4534 95 -55.4350
96 -55.4145 97 -57.3602 98 -57.3067 99 -55.4610 100 -54.5575
101 -54.4454 102 -55.8795 103 -54.3274 104 -54.5331 105 -55.4796
106 -53.8063 107 -53.8688 108 -53.6692 109 -53.9954 110 -54.0653
111 -70.2735 112 -70.6329 113 -70.9106 114 -70.8764 115 -70.7020
116 -70.5777 117 -70.6072 118 -70.7013 119 -71.2009 120 -70.8102
121 -77.2691 122 -75.8446 123 -75.8181 124 -75.9526 125 -76.0081
126 -76.8699 127 -76.1014 128 -76.1931 129 -76.1444 130 -76.1557
131 -77.3054 132 -76.0997 133 -75.9485 134 -75.5356 135 -75.7675
136 -77.1986 137 -75.8621 138 -76.0279 139 -76.0189 140 -75.8857
141 -77.1493 142 -76.7042 143 -76.4555 144 -76.0754 145 -75.9977
146 -37.9628 147 -38.1208 148 -37.6282 149 -37.6388 150 -37.7636
151 -37.7708 152 -37.4823 153 -37.5190 154 -37.7611 155 -37.6605
156 -38.4091 157 -38.2167 158 -37.2884 159 -37.4164 160 -36.9694
161 -37.2930 162 -37.3425 163 -37.4358 164 -37.5834 165 -37.4470
166 -38.3020 167 -38.1284 168 -37.2460 169 -37.7263 170 -37.4179
171 -37.4436 172 -37.6361 173 -37.7305 174 -38.0410 175 -37.8652
176 -38.1807 177 -38.2719 178 -37.2819 179 -37.6926 180 -37.3864
181 -37.2100 182 -37.8923 183 -38.1214 184 -38.1971 185 -37.7530
186 -38.3373 187 -38.3744 188 -37.7106 189 -37.7546 190 -37.6111
191 -37.8268 192 -36.9006 193 -37.0601 194 -37.3390 195 -37.5864
196 -39.8458 197 -36.8203
E-fermi : -0.4041 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9972 2.00000
2 -22.6747 2.00000
3 -22.6644 2.00000
4 -22.6268 2.00000
5 -22.6150 2.00000
6 -22.5759 2.00000
7 -22.5712 2.00000
8 -22.5433 2.00000
9 -22.4733 2.00000
10 -22.4490 2.00000
11 -22.4061 2.00000
12 -22.4031 2.00000
13 -22.3526 2.00000
14 -22.2891 2.00000
15 -22.2270 2.00000
16 -22.1029 2.00000
17 -22.0860 2.00000
18 -21.9864 2.00000
19 -21.9360 2.00000
20 -21.9013 2.00000
21 -21.8838 2.00000
22 -21.8690 2.00000
23 -21.7993 2.00000
24 -21.7425 2.00000
25 -21.5044 2.00000
26 -20.2847 2.00000
27 -19.9523 2.00000
28 -19.8883 2.00000
29 -19.8833 2.00000
30 -19.7770 2.00000
31 -19.7395 2.00000
32 -19.7366 2.00000
33 -19.6953 2.00000
34 -19.6506 2.00000
35 -19.3843 2.00000
36 -18.1716 2.00000
37 -18.1032 2.00000
38 -17.9788 2.00000
39 -17.9331 2.00000
40 -17.7558 2.00000
41 -17.2894 2.00000
42 -17.1342 2.00000
43 -17.1186 2.00000
44 -16.9812 2.00000
45 -16.9069 2.00000
46 -16.8483 2.00000
47 -16.7682 2.00000
48 -16.6896 2.00000
49 -16.5921 2.00000
50 -16.4100 2.00000
51 -16.0278 2.00000
52 -15.9574 2.00000
53 -15.8628 2.00000
54 -15.7560 2.00000
55 -15.6271 2.00000
56 -15.3672 2.00000
57 -15.2803 2.00000
58 -15.2525 2.00000
59 -15.0704 2.00000
60 -15.0116 2.00000
61 -14.9953 2.00000
62 -14.7869 2.00000
63 -14.7572 2.00000
64 -14.7256 2.00000
65 -14.4253 2.00000
66 -14.3417 2.00000
67 -14.2907 2.00000
68 -14.2235 2.00000
69 -14.1994 2.00000
70 -14.1793 2.00000
71 -14.0904 2.00000
72 -14.0295 2.00000
73 -13.9915 2.00000
74 -13.9747 2.00000
75 -13.9288 2.00000
76 -13.8693 2.00000
77 -13.7147 2.00000
78 -13.6523 2.00000
79 -13.4931 2.00000
80 -13.3888 2.00000
81 -13.0464 2.00000
82 -12.9237 2.00000
83 -12.8920 2.00000
84 -12.7893 2.00000
85 -12.6646 2.00000
86 -12.5690 2.00000
87 -12.5520 2.00000
88 -12.5100 2.00000
89 -12.4497 2.00000
90 -12.2892 2.00000
91 -12.1755 2.00000
92 -12.0077 2.00000
93 -11.9690 2.00000
94 -11.7470 2.00000
95 -11.7023 2.00000
96 -11.6242 2.00000
97 -11.4691 2.00000
98 -11.4543 2.00000
99 -11.3291 2.00000
100 -11.2085 2.00000
101 -11.1697 2.00000
102 -11.0728 2.00000
103 -11.0461 2.00000
104 -10.9959 2.00000
105 -10.9780 2.00000
106 -10.9000 2.00000
107 -10.8352 2.00000
108 -10.6937 2.00000
109 -10.6543 2.00000
110 -10.5729 2.00000
111 -10.5516 2.00000
112 -10.5301 2.00000
113 -10.4222 2.00000
114 -10.3801 2.00000
115 -10.3391 2.00000
116 -10.2731 2.00000
117 -10.2680 2.00000
118 -10.2061 2.00000
119 -10.1869 2.00000
120 -10.1078 2.00000
121 -10.0584 2.00000
122 -10.0067 2.00000
123 -9.9222 2.00000
124 -9.8027 2.00000
125 -9.7129 2.00000
126 -9.5758 2.00000
127 -9.4758 2.00000
128 -9.4197 2.00000
129 -9.3285 2.00000
130 -9.2187 2.00000
131 -9.1774 2.00000
132 -9.1178 2.00000
133 -9.1002 2.00000
134 -9.0459 2.00000
135 -8.9529 2.00000
136 -8.8639 2.00000
137 -8.8190 2.00000
138 -8.8030 2.00000
139 -8.7875 2.00000
140 -8.7115 2.00000
141 -8.7013 2.00000
142 -8.4659 2.00000
143 -8.4022 2.00000
144 -8.3539 2.00000
145 -8.2848 2.00000
146 -8.1460 2.00000
147 -8.1081 2.00000
148 -8.0796 2.00000
149 -8.0173 2.00000
150 -7.9041 2.00000
151 -7.8675 2.00000
152 -7.8475 2.00000
153 -7.7998 2.00000
154 -7.7829 2.00000
155 -7.7124 2.00000
156 -7.6718 2.00000
157 -7.6263 2.00000
158 -7.5749 2.00000
159 -7.5302 2.00000
160 -7.4257 2.00000
161 -7.3950 2.00000
162 -7.3464 2.00000
163 -7.3008 2.00000
164 -7.2171 2.00000
165 -7.1941 2.00000
166 -7.1589 2.00000
167 -7.1428 2.00000
168 -7.1230 2.00000
169 -7.1176 2.00000
170 -7.1028 2.00000
171 -7.0551 2.00000
172 -7.0324 2.00000
173 -7.0210 2.00000
174 -7.0038 2.00000
175 -6.9635 2.00000
176 -6.9366 2.00000
177 -6.9125 2.00000
178 -6.8887 2.00000
179 -6.8549 2.00000
180 -6.8234 2.00000
181 -6.8160 2.00000
182 -6.7977 2.00000
183 -6.7489 2.00000
184 -6.7421 2.00000
185 -6.6918 2.00000
186 -6.6856 2.00000
187 -6.6617 2.00000
188 -6.6387 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.32100 120.85722 -2882.62164 -162.99538 2273.44802 1141.26668
Hartree 6022.20149 9691.62738 6571.03603 -297.43827 1164.16001 218.33622
E(xc) -2772.67425 -2774.42026 -2771.93375 1.04360 5.79790 4.94102
Local -10844.05469-18534.80366-12372.76282 488.28471 -3366.04725 -1279.05408
n-local -1259.74304 -1258.74483 -1258.08687 -8.24085 0.14832 -5.23073
augment 137.11670 139.32510 140.83390 -0.38118 2.27461 0.23920
Kinetic 11613.44202 11703.97619 11658.91830 -18.15430 -81.28626 -76.08002
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2183751 -16.3684692 -18.8024627 2.1183460 -1.5046404 4.4183049
in kB -13.1861036 -10.6752561 -12.2626680 1.3815517 -0.9813026 2.8815484
external PRESSURE = -12.0413426 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.554E+02 0.319E+02 0.185E+02 -.603E+02 -.353E+02 -.186E+02 0.485E+01 0.339E+01 0.107E+00 -.464E-03 0.263E-04 0.312E-03
0.414E+02 0.311E+02 0.385E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.244E+01 -.273E-03 -.153E-03 0.293E-03
0.481E+02 0.298E+02 0.109E+02 -.540E+02 -.298E+02 -.117E+02 0.588E+01 0.187E-01 0.851E+00 -.454E-03 0.489E-03 0.160E-03
-.457E+02 -.330E+02 -.480E+02 0.485E+02 0.373E+02 0.508E+02 -.283E+01 -.427E+01 -.278E+01 0.982E-04 -.312E-03 -.522E-04
-.678E+02 -.650E+01 -.527E+02 0.736E+02 0.583E+01 0.542E+02 -.576E+01 0.665E+00 -.154E+01 0.261E-03 0.423E-03 0.394E-03
0.556E+01 -.262E+02 -.579E+02 -.723E+01 0.279E+02 0.631E+02 0.167E+01 -.167E+01 -.519E+01 -.697E-03 -.310E-03 -.305E-03
0.734E+02 0.112E+02 -.422E+00 -.791E+02 -.120E+02 0.159E+01 0.572E+01 0.782E+00 -.116E+01 -.120E-03 -.177E-03 -.334E-03
-.336E+02 -.271E+02 0.655E+02 0.351E+02 0.295E+02 -.706E+02 -.150E+01 -.249E+01 0.515E+01 -.565E-04 0.169E-03 0.772E-06
-.411E+02 -.184E+02 0.145E+02 0.469E+02 0.195E+02 -.155E+02 -.576E+01 -.108E+01 0.102E+01 -.554E-03 0.623E-03 0.314E-03
-.406E+02 0.220E+02 0.639E+02 0.429E+02 -.234E+02 -.691E+02 -.230E+01 0.138E+01 0.525E+01 0.644E-04 0.149E-03 -.176E-03
0.239E+02 -.181E+02 -.573E+02 -.263E+02 0.195E+02 0.625E+02 0.240E+01 -.140E+01 -.522E+01 -.261E-03 0.274E-03 0.126E-05
0.229E+02 0.500E+02 0.553E+02 -.229E+02 -.550E+02 -.583E+02 0.527E-01 0.503E+01 0.300E+01 0.529E-03 0.196E-03 -.353E-04
0.379E+02 0.216E+02 0.618E+02 -.414E+02 -.223E+02 -.664E+02 0.350E+01 0.623E+00 0.465E+01 0.653E-03 -.629E-03 0.322E-03
-.127E+00 -.465E+02 -.374E+02 0.183E-01 0.516E+02 0.403E+02 0.112E+00 -.507E+01 -.295E+01 0.326E-03 -.107E-03 0.109E-03
-.274E+02 -.343E+02 -.469E+02 0.307E+02 0.347E+02 0.517E+02 -.332E+01 -.486E+00 -.479E+01 0.421E-03 0.233E-03 -.129E-03
0.380E+02 -.162E+02 -.445E+02 -.400E+02 0.176E+02 0.498E+02 0.204E+01 -.139E+01 -.535E+01 -.907E-03 -.312E-03 0.252E-03
0.442E+02 -.295E+02 -.177E+02 -.490E+02 0.327E+02 0.182E+02 0.481E+01 -.311E+01 -.462E+00 -.604E-03 -.122E-03 -.534E-03
-.139E+02 0.260E+02 0.250E+02 0.160E+02 -.275E+02 -.300E+02 -.218E+01 0.152E+01 0.508E+01 0.538E-03 0.382E-03 0.152E-03
-.395E+02 0.362E+02 0.210E+02 0.444E+02 -.391E+02 -.215E+02 -.493E+01 0.293E+01 0.503E+00 0.488E-03 0.207E-03 -.133E-03
0.554E+02 0.284E+01 0.318E+02 -.610E+02 -.470E+01 -.362E+02 0.554E+01 0.186E+01 0.436E+01 0.243E-04 0.443E-03 0.145E-04
0.101E+02 -.182E+02 0.170E+02 -.131E+02 0.200E+02 -.218E+02 0.293E+01 -.180E+01 0.484E+01 0.838E-03 0.361E-05 -.921E-04
-----------------------------------------------------------------------------------------------
0.992E+01 0.432E+01 0.599E+02 0.117E-11 0.160E-12 -.533E-12 -.993E+01 -.438E+01 -.599E+02 -.183E-01 0.270E-01 0.670E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61377 5.98320 11.93926 0.004355 0.000882 0.002365
0.30413 6.68495 12.54376 0.003244 -0.000359 0.004965
0.39445 7.95757 11.96151 0.004974 0.004437 0.003605
12.78853 8.07031 10.92632 0.001630 -0.007689 0.001410
1.31644 8.90226 12.39840 -0.003497 -0.000959 -0.001502
2.12243 8.49080 13.45371 -0.006182 -0.006494 -0.002556
2.04329 7.21025 0.48167 -0.009178 -0.002722 0.000246
1.13826 6.25590 0.03287 -0.004183 -0.003763 0.000899
2.88425 7.18442 1.70551 0.003025 -0.002690 0.001107
3.01135 9.32361 0.76049 0.002202 0.003792 -0.005534
3.64930 9.08256 3.13223 -0.000500 0.009557 0.015176
4.58813 10.10337 3.27171 -0.002329 0.000371 0.001347
4.68003 10.81495 4.46981 -0.004622 -0.001817 -0.001296
3.82738 10.48376 5.52142 0.011552 0.003244 -0.007099
2.89352 9.44836 5.38969 -0.006275 0.002689 -0.000396
2.80403 8.74896 4.20039 -0.002364 -0.005126 -0.018685
4.47493 12.27995 7.04887 0.002913 0.000097 -0.002469
5.86307 12.38241 7.08474 -0.001837 0.000778 0.004412
6.44258 0.03666 7.66956 -0.007342 0.005479 0.004957
5.62967 1.03965 8.20067 0.008993 0.004655 -0.000646
4.23721 0.94511 8.11963 0.012189 0.004062 0.003317
3.66545 13.29809 7.53979 -0.001101 -0.004525 0.002264
7.17151 2.05916 9.91264 -0.002867 -0.006443 -0.000695
7.29391 3.43073 10.47768 0.006164 0.014812 0.008690
6.34498 4.24792 9.85532 0.007305 0.010714 0.007390
5.66322 3.45094 8.81373 -0.000139 -0.011572 -0.005278
6.14840 5.58237 10.19746 -0.005543 0.015533 -0.002154
7.01941 6.06541 11.16633 -0.004056 -0.008220 -0.009819
7.98935 5.25596 11.76310 -0.005595 -0.006022 -0.005754
8.15076 3.90818 11.46334 0.005500 -0.009778 0.010023
8.84547 6.10857 12.61463 0.003448 0.007663 0.003600
7.21976 7.45980 11.64288 0.004120 0.007286 0.001029
9.27616 8.56513 12.60846 -0.000754 0.005503 -0.001921
10.26262 8.50710 0.06162 0.004793 0.008698 -0.003231
11.25304 9.47967 0.10734 -0.008119 -0.005284 -0.005245
11.23787 10.53355 12.73511 0.004262 0.002430 0.003433
10.21870 10.63645 11.78905 0.004181 -0.007337 -0.007294
9.24016 9.65047 11.71795 0.007422 -0.001293 0.002194
12.58343 11.97408 0.46251 -0.000352 -0.002501 -0.003374
0.45082 12.10368 0.84334 -0.003735 0.004268 -0.000236
0.76520 12.50233 2.14804 -0.005894 0.000095 0.000501
13.20219 12.80426 3.03601 0.011144 -0.004206 0.002764
11.86962 12.77985 2.60183 0.002811 0.006030 0.002444
11.55472 12.35102 1.32856 -0.002130 -0.001157 -0.017400
12.54486 12.32548 5.32946 0.001880 -0.000720 0.000532
12.60351 13.03754 6.61079 0.000342 0.000717 -0.002983
0.19125 0.48153 6.54703 0.002105 0.001321 -0.014830
0.67389 0.53276 5.12210 -0.000465 0.000474 0.003638
0.61338 1.16920 7.68182 -0.007289 -0.012883 0.002275
13.31430 0.96587 8.83077 -0.005301 0.001470 0.010651
12.14801 0.20600 8.80552 -0.001417 0.004435 0.009477
11.77924 12.89800 7.71526 -0.000430 0.000041 -0.000249
11.45374 0.31019 10.10103 -0.002659 -0.008060 -0.018147
0.04563 1.49082 10.24577 -0.000365 -0.004407 -0.002252
11.91743 1.47245 12.26078 -0.008700 0.004055 0.002701
10.56655 1.48536 12.65633 0.002621 0.004076 0.004588
10.19828 1.93341 0.38628 -0.004405 -0.006119 -0.008315
11.16833 2.39859 1.27567 0.001878 0.000640 0.000904
12.51459 2.36085 0.90502 -0.004841 -0.005938 -0.006385
12.89047 1.88956 13.18836 0.003868 0.000981 -0.005004
9.77550 3.39059 3.04409 -0.002989 0.003964 -0.011017
8.81801 4.03746 2.25434 0.007558 -0.004070 0.016544
7.75838 4.71815 2.86205 -0.002173 -0.000284 -0.003289
7.64305 4.75522 4.25042 -0.007949 0.002346 0.009630
8.59600 4.09093 5.03633 -0.005391 0.004955 -0.012480
9.65016 3.40911 4.44144 -0.000089 0.001571 0.000262
5.41082 5.37224 5.43071 0.006747 -0.005354 -0.009082
5.13325 6.51194 6.37947 -0.004992 0.010868 0.009073
6.24128 7.36778 6.37083 -0.001626 0.003658 0.002036
7.18602 6.88132 5.34241 0.001131 -0.010868 -0.007648
6.38463 8.44910 7.23737 -0.001344 -0.001670 -0.004417
5.31457 8.65480 8.09653 -0.001320 -0.001425 -0.005989
4.16202 7.86725 8.05776 -0.000460 -0.007567 -0.009444
4.03946 6.76357 7.20930 -0.008476 0.000581 0.002956
3.16074 8.48775 8.97337 0.003455 0.003159 -0.000198
5.11498 9.75500 9.06993 -0.007630 0.003499 0.001530
3.05331 10.77875 10.04986 0.004879 -0.000797 -0.001536
1.68912 10.93463 9.78064 0.002523 -0.002505 -0.001091
1.02144 12.10450 10.13454 -0.000326 -0.004650 -0.003532
1.72604 13.18306 10.67673 -0.004957 0.001217 -0.001095
3.05605 12.98436 11.06189 0.003275 -0.008958 -0.002938
3.71252 11.78725 10.77520 -0.000561 -0.008265 -0.003802
1.50703 3.63100 10.08233 -0.007433 0.012608 -0.013058
0.10266 3.06622 10.24787 -0.002452 -0.021949 -0.020818
12.57454 3.59706 9.26479 -0.014376 0.003056 0.002666
12.96839 4.30792 8.18261 0.023771 0.005024 -0.020004
0.90637 4.52596 7.89590 -0.011725 0.000595 -0.001291
1.86648 4.17516 8.78145 -0.001615 -0.010724 -0.003900
11.08518 5.87988 7.97577 -0.003101 0.000086 0.000261
10.87372 7.00143 7.05556 0.000192 0.005228 0.001044
11.51384 6.71040 5.84202 -0.004739 0.007730 -0.008813
12.29849 5.46450 6.03020 -0.004031 -0.002716 0.004847
11.38555 7.53174 4.72423 0.002869 -0.001558 -0.004473
10.62895 8.67980 4.93641 0.003165 -0.004692 -0.005162
10.10850 9.01623 6.18772 -0.002888 -0.003007 0.004494
10.18968 8.18460 7.29260 -0.005204 0.004790 0.000496
9.32942 10.26242 6.05915 0.005746 0.001106 0.000682
10.09524 9.66059 3.95461 0.000002 -0.005126 0.000469
8.61194 11.69028 4.17205 0.001271 -0.000538 0.005499
7.82296 11.57927 3.02291 -0.003953 0.000935 -0.003443
7.03497 12.65294 2.60594 -0.004315 0.007989 0.002175
7.03815 0.37050 3.35177 0.005801 -0.012076 -0.010571
7.87145 0.49326 4.46947 -0.007058 0.002369 -0.004300
8.65888 12.90137 4.87493 -0.008538 0.005603 -0.008854
5.59107 1.72980 1.95263 -0.002781 0.000820 -0.011081
4.40613 2.46286 2.06430 0.002979 0.002399 -0.000398
3.75628 2.87137 0.90269 -0.003745 0.004495 -0.011619
4.26967 2.54509 13.18141 0.000832 -0.008459 0.002492
5.45213 1.80949 13.09413 -0.011436 0.001950 -0.006969
6.13202 1.40807 0.70556 0.006136 -0.002186 0.000243
12.07690 6.87344 11.01960 0.005319 0.008737 -0.001801
3.38421 8.50297 1.86041 0.007102 0.005536 0.010350
6.18729 2.14794 8.89386 -0.003918 -0.000674 -0.007411
8.41631 7.44695 12.40446 0.002749 0.007130 0.001896
13.37932 13.01946 4.43462 0.005036 0.002593 -0.000843
12.27699 1.05586 10.94423 0.016362 0.005674 0.005589
6.72173 5.62802 4.92155 0.004862 0.007362 -0.006023
3.75925 9.65769 9.50906 -0.010343 0.002437 0.000515
12.04824 5.03999 7.38015 0.005979 -0.012652 0.013501
9.30308 10.57175 4.69565 0.004953 -0.007857 -0.012365
3.79495 11.10623 6.74420 0.007241 0.014557 0.003017
12.19165 4.85971 12.18173 -0.001013 -0.007848 0.002716
12.54571 8.97539 10.14059 -0.001945 -0.002994 -0.001173
3.07791 6.25698 2.47652 -0.000601 0.000432 0.008956
3.32095 10.49579 0.61709 0.003895 0.006330 -0.000074
12.26564 11.47942 12.74217 0.001379 -0.000267 0.012374
7.74380 1.04188 10.26373 -0.002254 -0.002609 0.006586
4.81762 3.82825 8.01379 0.002760 0.002518 -0.001244
9.76103 5.74577 13.33577 0.003371 -0.001180 0.003649
6.51631 8.43380 11.42039 0.002198 0.004474 -0.007284
10.92098 2.77682 2.58758 -0.017964 0.009356 -0.001946
11.93006 11.29508 5.08821 0.001188 0.004066 -0.003615
1.50913 1.26268 4.62060 -0.000232 -0.003808 0.001795
10.34588 13.31314 10.35134 -0.002456 0.003100 -0.000060
2.28167 3.69269 11.04340 0.017907 -0.007202 0.004749
1.22782 1.00214 10.88476 -0.004121 -0.007782 0.000124
4.71288 4.42320 5.14048 -0.011164 -0.006655 -0.002483
8.17975 7.44324 4.90268 -0.002059 -0.000863 0.001448
2.02558 8.08162 9.19357 -0.004054 0.002388 0.000486
5.92465 10.59922 9.40568 0.001663 0.003325 -0.001055
6.21790 1.44711 3.15309 0.018200 -0.012053 0.008356
10.53833 5.67935 9.05895 -0.000083 -0.000715 0.005727
13.04134 4.89505 5.25031 0.004454 -0.007602 -0.000885
8.77367 10.88246 6.96248 -0.005511 0.003342 0.012403
10.23899 9.67708 2.74691 -0.002180 -0.003498 0.007589
1.36105 9.90813 11.98636 0.001491 0.001608 -0.002436
1.03880 5.27202 0.49222 0.002193 0.000619 0.001846
5.22374 10.37156 2.43021 -0.006632 -0.003543 0.006137
5.39301 11.63247 4.56237 -0.002757 -0.006634 0.005907
2.21676 9.23420 6.21720 -0.001727 -0.000838 0.005389
2.05856 7.96205 4.08669 0.001832 0.005819 0.001515
6.50760 11.57952 6.73426 0.002322 -0.000371 0.001275
7.52620 0.09303 7.76187 -0.004693 0.002659 0.003566
3.61149 1.72326 8.55062 0.003922 0.002363 0.002226
2.58831 13.15401 7.52872 -0.007122 0.001752 0.002017
5.39449 6.20394 9.71591 0.015548 -0.004839 0.002318
8.92211 3.29767 11.93334 -0.007108 0.003210 -0.001482
10.27206 7.69799 0.78417 -0.000766 0.008015 -0.002865
12.01519 9.43515 0.88366 0.001450 0.001411 0.000626
10.18772 11.48565 11.10948 -0.001662 0.000604 -0.010968
8.45172 9.73761 10.97133 0.002532 -0.002322 -0.002672
1.24983 11.84213 0.15012 0.009658 -0.001285 -0.005937
1.80632 12.53413 2.46971 0.008599 0.001798 0.009141
11.06960 13.07332 3.28134 0.008014 -0.001679 -0.005100
10.51564 12.28193 1.00885 0.011630 0.001971 -0.005438
1.47989 1.82736 7.65177 0.012271 0.005535 -0.001850
10.91334 12.23454 7.74473 -0.007898 -0.006645 0.002444
9.80100 1.11087 11.97873 0.005079 0.007537 0.004638
9.14891 1.89491 0.67796 0.006143 0.005107 0.004813
13.27158 2.67762 1.62410 0.003118 -0.000772 0.002143
0.47900 1.84882 12.93797 -0.005433 -0.001383 -0.005882
8.93576 4.07768 1.17491 -0.000852 -0.001133 -0.005266
7.03510 5.25649 2.24740 -0.000040 -0.006875 0.001046
8.51912 4.13277 6.12504 -0.007506 0.003976 0.004675
10.40784 2.90312 5.04149 -0.000854 0.001547 0.010592
7.25684 9.10270 7.24604 -0.005798 -0.004169 -0.000366
3.14533 6.14419 7.19071 0.001498 0.000851 0.000443
1.11323 10.13496 9.32226 -0.004361 -0.004602 -0.001279
13.42337 12.13031 9.97136 -0.010005 -0.002189 0.002287
3.58672 0.31517 11.57612 0.003354 0.003122 0.006698
4.75292 11.66830 11.06541 -0.002388 -0.004181 -0.002504
13.25020 3.36886 11.25888 -0.000550 0.004163 0.016104
11.51823 3.43429 9.47465 -0.000379 0.001221 0.004358
1.17552 5.00482 6.95377 -0.004295 -0.007727 0.004646
2.91906 4.38541 8.59602 0.002699 -0.003249 -0.005938
11.81452 7.27810 3.75424 0.001273 -0.004976 0.001947
9.73996 8.43366 8.25405 0.000480 -0.002579 0.004566
7.80134 10.64009 2.46997 -0.002871 0.010851 0.008054
6.38420 12.53890 1.73997 0.007357 0.001676 0.006606
7.85677 1.43008 5.02217 0.003948 0.010133 0.006459
9.28529 12.99433 5.75958 -0.000830 0.001270 0.005371
4.02717 2.71662 3.05542 0.004886 0.000821 0.001154
2.83962 3.45791 0.98558 0.005995 -0.001934 0.003059
5.86367 1.52902 12.12365 -0.011715 0.002391 0.015888
7.06783 0.85604 0.62217 -0.016606 0.005656 0.003828
11.29869 6.61796 10.40297 -0.001557 -0.001995 0.000218
3.74365 2.86681 12.28400 0.005286 -0.005215 0.015178
-----------------------------------------------------------------------------------
total drift: -0.023032 -0.031227 0.038437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6271633759 eV
energy without entropy= -1428.6759167900 energy(sigma->0) = -1428.64341451
d Force = 0.3134880E-03[ 0.224E-03, 0.403E-03] d Energy = 0.3337529E-03-0.203E-04
d Force =-0.8136506E+00[-0.814E+00,-0.814E+00] d Ewald =-0.8136515E+00 0.933E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000334 1 .order -0.000313 -0.000403 -0.000224
(g-gl).g = 0.197E-02 g.g = 0.215E-02 gl.gl = 0.186E-02
g(Force) = 0.215E-02 g(Stress)= 0.000E+00 ortho =-0.259E-03
gamma = 1.06135
trial = 0.21473
opt step = 0.48529 (harmonic = 0.48529) maximal distance =0.00194610
next E = -1428.627284 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1015841E-03 (-0.1343420E-01)
number of electron 692.0000085 magnetization
augmentation part 29.5093159 magnetization
free energy = -0.142862707178E+04 energy without entropy= -0.142867593387E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2238553E-03 (-0.2841652E-03)
number of electron 692.0000086 magnetization
augmentation part 29.5092176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0034
1.0034
free energy = -0.142862729564E+04 energy without entropy= -0.142867618845E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1536468E-04 (-0.7767812E-05)
number of electron 692.0000086 magnetization
augmentation part 29.5092815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
0.9929 1.9922
free energy = -0.142862728027E+04 energy without entropy= -0.142867622025E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1546796E-06 (-0.2884861E-05)
number of electron 692.0000086 magnetization
augmentation part 29.5092815 magnetization
free energy = -0.142862728012E+04 energy without entropy= -0.142867624589E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1526 2 -55.2434 3 -55.2616 4 -57.1735 5 -55.1088
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.64840 121.33425 -2881.74591 -162.51934 2273.41214 1141.89700
Hartree 6022.34519 9692.26214 6571.33287 -297.13032 1164.21645 218.73167
E(xc) -2772.68021 -2774.42518 -2771.93562 1.04438 5.79721 4.94199
Local -10843.95076-18535.92380-12373.85009 487.51722 -3366.07301 -1280.06101
n-local -1259.72039 -1258.73439 -1258.09225 -8.24142 0.15302 -5.21998
augment 137.11571 139.32131 140.83305 -0.38057 2.27387 0.23715
Kinetic 11613.47765 11703.99389 11658.95981 -18.17242 -81.26860 -76.13683
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2468221 -16.3574069 -18.6837637 2.1175373 -1.4889191 4.3899935
in kB -13.2046563 -10.6680414 -12.1852544 1.3810242 -0.9710494 2.8630842
external PRESSURE = -12.0193174 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.101E+02 0.439E+01 0.599E+02 -.107E-11 -.178E-12 -.355E-13 -.101E+02 -.441E+01 -.599E+02 -.382E-01 -.171E-01 -.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61405 5.98306 11.93964 0.005054 0.006551 -0.001262
0.30433 6.68487 12.54405 -0.001024 0.003014 -0.000259
0.39462 7.95747 11.96158 0.004069 0.000769 0.005144
12.78864 8.07011 10.92634 0.009831 -0.021821 0.018031
1.31649 8.90210 12.39850 -0.000398 0.002189 0.000530
2.12233 8.49074 13.45411 -0.006955 -0.003194 -0.008082
2.04314 7.21035 0.48218 -0.009603 -0.004731 -0.002470
1.13818 6.25595 0.03316 0.002153 -0.008428 0.010024
2.88408 7.18461 1.70587 0.010780 -0.013230 0.020407
3.01133 9.32361 0.76055 0.006579 0.006366 0.003519
3.64912 9.08283 3.13253 0.008599 0.019455 0.016326
4.58816 10.10369 3.27195 -0.006400 -0.000888 0.007136
4.68016 10.81549 4.47001 -0.017534 -0.015047 0.002357
3.82728 10.48426 5.52180 0.015926 -0.002200 -0.027672
2.89327 9.44878 5.38972 0.001435 0.010401 0.002835
2.80379 8.74939 4.20044 -0.005842 -0.007023 -0.013624
4.47515 12.28028 7.04930 -0.000042 -0.005804 -0.009036
5.86317 12.38265 7.08499 0.006208 0.003344 0.006862
6.44278 0.03694 7.66990 -0.005649 0.003784 0.002735
5.62993 1.04001 8.20094 0.006620 -0.001203 -0.001878
4.23746 0.94531 8.11993 0.009066 0.010933 0.004682
3.66566 13.29839 7.54004 -0.003576 -0.004333 0.003970
7.17131 2.05923 9.91325 -0.001426 -0.006844 0.000959
7.29375 3.43075 10.47813 0.006058 0.017534 0.007721
6.34512 4.24813 9.85541 0.008742 0.002202 0.004353
5.66357 3.45100 8.81375 -0.002905 -0.002862 -0.004942
6.14879 5.58257 10.19699 -0.001078 0.018548 0.004933
7.01984 6.06555 11.16601 -0.005063 -0.002538 -0.010041
7.98947 5.25606 11.76308 -0.003879 -0.000629 -0.001720
8.15056 3.90821 11.46373 0.007039 -0.008931 0.010506
8.84577 6.10890 12.61456 0.003069 -0.001126 0.001943
7.22054 7.46013 11.64234 -0.006230 0.008153 -0.004522
9.27648 8.56530 12.60823 0.000905 0.004424 0.000689
10.26258 8.50727 0.06175 0.007225 0.013145 -0.004413
11.25312 9.47979 0.10757 -0.008231 -0.006898 -0.004799
11.23830 10.53342 12.73501 0.007657 0.003063 0.010078
10.21937 10.63634 11.78886 0.001307 -0.004767 -0.011842
9.24072 9.65041 11.71760 0.010571 0.003297 0.001661
12.58376 11.97416 0.46251 0.009264 -0.005570 -0.005849
0.45129 12.10354 0.84331 -0.015097 0.010475 0.016476
0.76560 12.50224 2.14827 -0.022266 -0.002376 -0.011410
13.20229 12.80417 3.03600 0.022944 -0.003463 0.004672
11.86995 12.77988 2.60154 -0.009805 0.012867 0.019255
11.55514 12.35112 1.32844 -0.016366 -0.002694 -0.026032
12.54484 12.32544 5.32950 0.004468 0.000768 -0.004246
12.60348 13.03740 6.61077 0.005438 0.005464 -0.004071
0.19133 0.48137 6.54710 0.000333 -0.000457 -0.014792
0.67409 0.53270 5.12239 -0.000603 -0.000762 -0.002981
0.61349 1.16891 7.68181 -0.013888 -0.013303 0.013494
13.31420 0.96565 8.83096 0.000408 0.003581 0.000333
12.14785 0.20599 8.80546 0.000982 0.009224 0.015739
11.77931 12.89823 7.71516 -0.013770 -0.011245 -0.001419
11.45344 0.31027 10.10086 -0.000308 -0.004239 -0.009406
0.04542 1.49061 10.24582 0.005675 -0.003222 0.002039
11.91724 1.47266 12.26092 -0.011123 -0.002415 -0.012806
10.56644 1.48564 12.65618 -0.007350 0.004215 0.005876
10.19787 1.93382 0.38597 -0.003282 -0.006467 -0.002206
11.16813 2.39888 1.27541 -0.001861 0.000012 0.001614
12.51441 2.36101 0.90459 -0.010949 -0.003661 0.006132
12.89018 1.88947 13.18813 0.016944 0.005285 0.002494
9.77514 3.39097 3.04405 0.005056 -0.001895 -0.019678
8.81765 4.03750 2.25429 0.005319 -0.000499 -0.002036
7.75782 4.71808 2.86179 -0.002975 0.002117 -0.013123
7.64283 4.75514 4.24996 -0.018188 0.011568 0.019382
8.59572 4.09110 5.03596 -0.005254 0.004727 -0.009107
9.64991 3.40942 4.44122 0.007526 -0.004064 0.006392
5.41073 5.37216 5.43039 -0.004332 -0.011674 -0.006824
5.13312 6.51185 6.37939 -0.002851 0.005683 0.001633
6.24108 7.36767 6.37068 0.002509 0.003442 -0.000810
7.18596 6.88112 5.34208 -0.009879 -0.005619 0.004775
6.38436 8.44910 7.23716 0.001618 -0.004477 -0.008151
5.31421 8.65470 8.09607 -0.003016 -0.002058 -0.003859
4.16167 7.86697 8.05723 0.002096 0.001256 -0.001440
4.03926 6.76329 7.20905 -0.010539 -0.003855 0.000863
3.16051 8.48746 8.97290 -0.008269 0.000878 0.004490
5.11470 9.75500 9.06941 -0.026556 -0.017702 -0.005581
3.05309 10.77850 10.04950 -0.001004 -0.001056 -0.002089
1.68878 10.93441 9.78039 0.005560 -0.004677 -0.001906
1.02106 12.10421 10.13440 0.001529 -0.004656 -0.002964
1.72583 13.18268 10.67667 -0.009648 0.001183 -0.003078
3.05582 12.98397 11.06163 0.003036 -0.009325 -0.002403
3.71230 11.78692 10.77487 -0.003545 -0.008956 -0.004943
1.50721 3.63038 10.08133 0.013124 0.009694 0.033299
0.10305 3.06614 10.24758 -0.009612 -0.026535 -0.006886
12.57465 3.59692 9.26508 -0.013595 0.005065 -0.000407
12.96832 4.30770 8.18286 0.026728 0.010503 -0.028770
0.90633 4.52574 7.89569 -0.019779 -0.002699 0.000285
1.86623 4.17437 8.78120 0.032968 0.004506 -0.027468
11.08494 5.87968 7.97602 0.009942 0.000513 -0.014906
10.87377 7.00134 7.05576 0.000351 -0.001356 0.004631
11.51375 6.71028 5.84228 -0.001089 0.002909 -0.010409
12.29836 5.46437 6.03015 -0.009229 -0.004514 0.020767
11.38544 7.53151 4.72460 -0.000529 0.006848 -0.009692
10.62878 8.67964 4.93674 0.006257 -0.006171 -0.012476
10.10852 9.01614 6.18794 -0.004057 -0.003142 0.007733
10.18988 8.18435 7.29277 -0.010516 0.014260 0.004631
9.32946 10.26230 6.05912 -0.007637 0.011476 0.034312
10.09489 9.66042 3.95465 0.008348 -0.016105 0.016651
8.61186 11.69013 4.17221 0.004896 -0.003583 0.010939
7.82286 11.57936 3.02307 -0.000687 -0.011292 -0.006644
7.03518 12.65321 2.60633 -0.020875 -0.001611 -0.025015
7.03842 0.37063 3.35196 -0.001410 -0.000856 -0.014006
7.87154 0.49328 4.46959 0.000989 0.005669 0.007611
8.65890 12.90121 4.87513 -0.016077 0.009234 -0.017701
5.59111 1.73001 1.95235 0.004890 -0.004857 0.009712
4.40628 2.46304 2.06448 0.002933 0.003672 -0.009180
3.75607 2.87166 0.90317 0.002853 -0.001781 -0.019792
4.26930 2.54493 13.18171 -0.003869 -0.004530 0.012270
5.45162 1.80925 13.09458 -0.004836 -0.002303 -0.029155
6.13184 1.40772 0.70566 0.009453 -0.001774 -0.008416
12.07711 6.87335 11.01989 0.002856 0.000184 0.000275
3.38422 8.50326 1.86099 -0.000793 -0.004172 -0.009287
6.18748 2.14818 8.89416 -0.003537 -0.005137 -0.009121
8.41671 7.44716 12.40417 0.002949 0.008344 0.003357
13.37944 13.01950 4.43467 0.001866 0.001376 0.000478
12.27683 1.05601 10.94437 0.011066 0.000023 -0.004426
6.72136 5.62823 4.92116 0.012744 -0.006235 -0.013844
3.75892 9.65749 9.50858 -0.009696 0.000564 0.000067
12.04818 5.03973 7.38042 0.001605 -0.006540 0.008777
9.30310 10.57132 4.69598 -0.007431 0.011714 -0.026372
3.79513 11.10658 6.74428 0.005243 0.018684 0.014729
12.19209 4.85959 12.18210 -0.004155 -0.012468 0.002760
12.54586 8.97492 10.14082 -0.007593 0.016729 -0.018362
3.07774 6.25700 2.47714 -0.003771 0.015427 -0.006109
3.32115 10.49573 0.61697 0.002394 0.004785 -0.001071
12.26618 11.47922 12.74227 0.000423 -0.000110 0.008676
7.74327 1.04187 10.26472 -0.002227 -0.002078 0.003760
4.81819 3.82849 8.01361 0.003988 -0.000539 0.000757
9.76143 5.74600 13.33559 0.000518 0.000520 0.002906
6.51738 8.43433 11.41914 0.005661 -0.003232 -0.002635
10.92073 2.77709 2.58744 -0.019124 0.010186 -0.005762
11.93010 11.29509 5.08805 -0.000483 0.002360 -0.003501
1.50948 1.26253 4.62099 -0.001163 -0.003654 0.001960
10.34554 13.31336 10.35132 -0.001147 0.002335 -0.001658
2.28248 3.69190 11.04269 -0.005494 -0.008765 -0.025293
1.22761 1.00171 10.88495 -0.006743 -0.005500 -0.001471
4.71274 4.42288 5.14030 -0.002116 0.004741 0.000097
8.17982 7.44298 4.90286 0.004349 0.001914 -0.003769
2.02528 8.08111 9.19335 0.007312 0.007630 -0.001497
5.92411 10.59901 9.40503 0.019261 0.021169 0.007810
6.21857 1.44761 3.15289 0.016121 -0.014264 0.004689
10.53825 5.67919 9.05903 -0.008856 -0.002688 0.021358
13.04103 4.89469 5.25049 0.009629 -0.009273 -0.008642
8.77351 10.88255 6.96283 0.008930 -0.011775 -0.012228
10.23876 9.67675 2.74712 -0.002523 -0.000805 -0.002909
1.36114 9.90795 11.98633 0.002052 0.000540 -0.001709
1.03879 5.27209 0.49286 0.001756 0.003589 -0.000836
5.22398 10.37174 2.43064 -0.006445 -0.003981 0.003695
5.39322 11.63270 4.56263 0.000908 -0.001992 0.006160
2.21667 9.23478 6.21725 -0.004759 -0.002411 0.007702
2.05818 7.96251 4.08674 0.003575 0.007468 0.001629
6.50786 11.57978 6.73461 0.000321 0.000945 0.001375
7.52652 0.09337 7.76198 -0.008340 0.002123 0.003614
3.61169 1.72368 8.55077 0.006160 -0.000894 0.001038
2.58851 13.15419 7.52889 -0.006245 0.002584 0.002126
5.39528 6.20418 9.71515 0.012248 -0.002316 0.000593
8.92175 3.29786 11.93409 -0.005994 0.001205 -0.001533
10.27167 7.69845 0.78456 -0.000938 0.006522 -0.002391
12.01508 9.43539 0.88418 -0.000103 0.001529 -0.001149
10.18881 11.48556 11.10912 -0.002806 -0.002086 -0.009076
8.45263 9.73756 10.97071 0.000888 -0.002508 -0.003419
1.25012 11.84212 0.15042 0.017964 -0.004587 -0.014019
1.80644 12.53394 2.46982 0.018478 0.002414 0.013369
11.06964 13.07367 3.28118 0.017043 -0.005409 -0.013086
10.51579 12.28221 1.00852 0.021895 0.002317 -0.002302
1.48001 1.82693 7.65184 0.013908 0.007040 -0.001921
10.91321 12.23477 7.74455 -0.004321 -0.003777 0.002393
9.80081 1.11131 11.97852 0.006544 0.007335 0.004490
9.14833 1.89534 0.67766 0.011987 0.005272 0.003147
13.27128 2.67777 1.62388 0.003148 -0.001446 0.000389
0.47880 1.84848 12.93802 -0.006900 -0.001426 -0.007072
8.93524 4.07766 1.17446 -0.000908 -0.002002 0.007689
7.03422 5.25625 2.24698 0.005129 -0.010245 0.005322
8.51888 4.13288 6.12459 -0.008483 0.004875 0.006954
10.40785 2.90328 5.04111 -0.005541 0.004856 0.008692
7.25659 9.10270 7.24571 -0.006464 -0.004114 0.000439
3.14531 6.14362 7.19026 0.001387 0.001869 0.001126
1.11293 10.13474 9.32186 -0.003609 -0.003919 -0.000537
13.42295 12.12995 9.97130 -0.009412 -0.001568 0.002624
3.58642 0.31468 11.57588 0.005150 0.005672 0.007982
4.75262 11.66800 11.06490 0.001695 -0.004430 -0.000945
13.25071 3.36893 11.25888 0.003409 0.002219 0.009396
11.51841 3.43469 9.47514 -0.003398 -0.000838 0.005825
1.17543 5.00460 6.95353 -0.004581 -0.007864 0.006181
2.91941 4.38471 8.59513 -0.019035 -0.008129 0.000073
11.81416 7.27829 3.75444 0.002730 -0.007221 0.001487
9.74045 8.43342 8.25441 0.000190 -0.002687 0.002713
7.80125 10.64002 2.46985 -0.003405 0.019500 0.012670
6.38418 12.53922 1.73970 0.020052 0.004008 0.024596
7.85692 1.43039 5.02228 0.004694 0.002951 0.003130
9.28519 12.99435 5.75952 0.004445 0.000915 0.013037
4.02785 2.71697 3.05539 0.001362 0.002966 0.012225
2.83962 3.45829 0.98615 0.002645 0.000111 0.003577
5.86305 1.52861 12.12369 -0.016355 0.005342 0.026425
7.06766 0.85566 0.62195 -0.018411 0.006962 0.004715
11.29890 6.61763 10.40343 -0.002511 -0.001592 -0.001022
3.74297 2.86661 12.28451 0.006166 -0.005414 0.012718
-----------------------------------------------------------------------------------
total drift: -0.017323 -0.035355 0.045681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6272801193 eV
energy without entropy= -1428.6762458852 energy(sigma->0) = -1428.64360204
d Force = 0.9518763E-04[-0.924E-04, 0.283E-03] d Energy = 0.1167434E-03-0.216E-04
d Force =-0.1025332E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1025333E+01 0.980E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1723174E-03 (-0.9085192E-02)
number of electron 692.0000085 magnetization
augmentation part 29.5093815 magnetization
free energy = -0.142862745259E+04 energy without entropy= -0.142867646814E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1600430E-03 (-0.1970780E-03)
number of electron 692.0000085 magnetization
augmentation part 29.5092429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
0.9360
free energy = -0.142862761263E+04 energy without entropy= -0.142867661674E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.9966534E-05 (-0.4647619E-05)
number of electron 692.0000085 magnetization
augmentation part 29.5092429 magnetization
free energy = -0.142862760267E+04 energy without entropy= -0.142867664380E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1529 2 -55.2438 3 -55.2617 4 -57.1730 5 -55.1086
6 -55.3124 7 -55.3275 8 -55.2121 9 -57.2509 10 -57.2718
11 -55.3627 12 -54.4459 13 -54.3275 14 -55.8769 15 -54.3769
16 -54.4952 17 -55.6868 18 -54.2644 19 -54.3683 20 -55.4093
21 -54.4214 22 -54.2576 23 -57.4287 24 -55.5384 25 -55.5351
26 -57.4717 27 -55.4394 28 -55.5447 29 -55.5087 30 -55.3570
31 -57.4050 32 -57.4531 33 -55.3269 34 -54.1345 35 -54.0842
36 -55.4436 37 -53.8910 38 -54.1550 39 -55.5857 40 -54.1504
41 -54.3210 42 -55.2702 43 -54.2826 44 -54.1426 45 -57.3198
46 -55.3451 47 -55.4273 48 -57.3135 49 -55.2947 50 -55.4982
51 -55.2671 52 -55.2119 53 -56.9554 54 -57.5112 55 -55.3830
56 -54.2141 57 -54.3064 58 -55.7121 59 -54.1852 60 -54.2841
61 -55.9913 62 -54.4029 63 -54.5754 64 -55.4194 65 -54.6771
66 -54.5162 67 -57.2324 68 -55.4025 69 -55.4018 70 -57.2933
71 -55.2416 72 -55.3447 73 -55.3950 74 -55.3251 75 -57.3338
76 -57.1761 77 -55.3206 78 -54.1844 79 -54.2380 80 -55.7615
81 -54.1485 82 -54.1992 83 -56.4636 84 -55.0498 85 -55.0428
86 -56.0577 87 -55.1975 88 -54.6348 89 -57.8832 90 -55.6137
91 -55.6195 92 -57.7317 93 -55.4250 94 -55.4530 95 -55.4350
96 -55.4142 97 -57.3611 98 -57.3078 99 -55.4619 100 -54.5585
101 -54.4458 102 -55.8795 103 -54.3281 104 -54.5335 105 -55.4792
106 -53.8064 107 -53.8692 108 -53.6691 109 -53.9954 110 -54.0658
111 -70.2746 112 -70.6300 113 -70.9120 114 -70.8785 115 -70.7014
116 -70.5767 117 -70.6094 118 -70.7000 119 -71.1989 120 -70.8126
121 -77.2678 122 -75.8454 123 -75.8175 124 -75.9517 125 -76.0079
126 -76.8713 127 -76.1022 128 -76.1920 129 -76.1448 130 -76.1552
131 -77.3054 132 -76.1004 133 -75.9489 134 -75.5384 135 -75.7626
136 -77.1964 137 -75.8616 138 -76.0276 139 -76.0166 140 -75.8845
141 -77.1465 142 -76.7042 143 -76.4562 144 -76.0743 145 -75.9990
146 -37.9619 147 -38.1207 148 -37.6274 149 -37.6383 150 -37.7624
151 -37.7710 152 -37.4807 153 -37.5176 154 -37.7593 155 -37.6603
156 -38.4125 157 -38.2197 158 -37.2895 159 -37.4154 160 -36.9695
161 -37.2936 162 -37.3442 163 -37.4371 164 -37.5821 165 -37.4475
166 -38.3005 167 -38.1274 168 -37.2472 169 -37.7266 170 -37.4171
171 -37.4459 172 -37.6325 173 -37.7310 174 -38.0415 175 -37.8653
176 -38.1797 177 -38.2723 178 -37.2798 179 -37.6912 180 -37.3852
181 -37.2105 182 -37.8879 183 -38.1245 184 -38.1981 185 -37.7470
186 -38.3385 187 -38.3737 188 -37.7102 189 -37.7502 190 -37.6089
191 -37.8277 192 -36.9038 193 -37.0626 194 -37.3367 195 -37.5900
196 -39.8467 197 -36.8196
E-fermi : -0.4052 XC(G=0): -7.3467 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9965 2.00000
2 -22.6729 2.00000
3 -22.6647 2.00000
4 -22.6272 2.00000
5 -22.6138 2.00000
6 -22.5760 2.00000
7 -22.5665 2.00000
8 -22.5432 2.00000
9 -22.4732 2.00000
10 -22.4492 2.00000
11 -22.4047 2.00000
12 -22.4022 2.00000
13 -22.3504 2.00000
14 -22.2913 2.00000
15 -22.2277 2.00000
16 -22.1029 2.00000
17 -22.0854 2.00000
18 -21.9856 2.00000
19 -21.9367 2.00000
20 -21.8994 2.00000
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22 -21.8672 2.00000
23 -21.8001 2.00000
24 -21.7431 2.00000
25 -21.4949 2.00000
26 -20.2825 2.00000
27 -19.9545 2.00000
28 -19.8902 2.00000
29 -19.8849 2.00000
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35 -19.3856 2.00000
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63 -14.7576 2.00000
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68 -14.2224 2.00000
69 -14.1993 2.00000
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92 -12.0081 2.00000
93 -11.9706 2.00000
94 -11.7456 2.00000
95 -11.7023 2.00000
96 -11.6244 2.00000
97 -11.4694 2.00000
98 -11.4540 2.00000
99 -11.3294 2.00000
100 -11.2095 2.00000
101 -11.1701 2.00000
102 -11.0732 2.00000
103 -11.0462 2.00000
104 -10.9956 2.00000
105 -10.9781 2.00000
106 -10.9006 2.00000
107 -10.8356 2.00000
108 -10.6948 2.00000
109 -10.6547 2.00000
110 -10.5730 2.00000
111 -10.5517 2.00000
112 -10.5309 2.00000
113 -10.4225 2.00000
114 -10.3806 2.00000
115 -10.3383 2.00000
116 -10.2734 2.00000
117 -10.2676 2.00000
118 -10.2069 2.00000
119 -10.1873 2.00000
120 -10.1078 2.00000
121 -10.0588 2.00000
122 -10.0070 2.00000
123 -9.9220 2.00000
124 -9.8029 2.00000
125 -9.7134 2.00000
126 -9.5754 2.00000
127 -9.4756 2.00000
128 -9.4191 2.00000
129 -9.3288 2.00000
130 -9.2192 2.00000
131 -9.1768 2.00000
132 -9.1182 2.00000
133 -9.0995 2.00000
134 -9.0458 2.00000
135 -8.9525 2.00000
136 -8.8642 2.00000
137 -8.8192 2.00000
138 -8.8020 2.00000
139 -8.7886 2.00000
140 -8.7113 2.00000
141 -8.7010 2.00000
142 -8.4662 2.00000
143 -8.4017 2.00000
144 -8.3540 2.00000
145 -8.2852 2.00000
146 -8.1465 2.00000
147 -8.1086 2.00000
148 -8.0789 2.00000
149 -8.0175 2.00000
150 -7.9031 2.00000
151 -7.8670 2.00000
152 -7.8477 2.00000
153 -7.8001 2.00000
154 -7.7837 2.00000
155 -7.7123 2.00000
156 -7.6713 2.00000
157 -7.6268 2.00000
158 -7.5753 2.00000
159 -7.5306 2.00000
160 -7.4253 2.00000
161 -7.3951 2.00000
162 -7.3462 2.00000
163 -7.3006 2.00000
164 -7.2173 2.00000
165 -7.1938 2.00000
166 -7.1585 2.00000
167 -7.1431 2.00000
168 -7.1229 2.00000
169 -7.1185 2.00000
170 -7.1031 2.00000
171 -7.0549 2.00000
172 -7.0324 2.00000
173 -7.0205 2.00000
174 -7.0039 2.00000
175 -6.9638 2.00000
176 -6.9370 2.00000
177 -6.9123 2.00000
178 -6.8888 2.00000
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183 -6.7494 2.00000
184 -6.7420 2.00000
185 -6.6915 2.00000
186 -6.6853 2.00000
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198 -6.3576 2.00000
199 -6.3369 2.00000
200 -6.2946 2.00000
201 -6.2701 2.00000
202 -6.2265 2.00000
203 -6.1956 2.00000
204 -6.1804 2.00000
205 -6.1458 2.00000
206 -6.1258 2.00000
207 -6.1062 2.00000
208 -6.1016 2.00000
209 -6.0520 2.00000
210 -6.0249 2.00000
211 -6.0037 2.00000
212 -5.9957 2.00000
213 -5.9520 2.00000
214 -5.9448 2.00000
215 -5.9184 2.00000
216 -5.9084 2.00000
217 -5.8921 2.00000
218 -5.8691 2.00000
219 -5.8515 2.00000
220 -5.8298 2.00000
221 -5.7989 2.00000
222 -5.7710 2.00000
223 -5.7550 2.00000
224 -5.7127 2.00000
225 -5.6891 2.00000
226 -5.6825 2.00000
227 -5.6379 2.00000
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229 -5.5783 2.00000
230 -5.5506 2.00000
231 -5.5327 2.00000
232 -5.5184 2.00000
233 -5.5167 2.00000
234 -5.4612 2.00000
235 -5.4501 2.00000
236 -5.4024 2.00000
237 -5.3812 2.00000
238 -5.3582 2.00000
239 -5.3296 2.00000
240 -5.3082 2.00000
241 -5.2857 2.00000
242 -5.2572 2.00000
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244 -5.2052 2.00000
245 -5.1932 2.00000
246 -5.1778 2.00000
247 -5.1178 2.00000
248 -5.1047 2.00000
249 -5.0909 2.00000
250 -5.0800 2.00000
251 -5.0567 2.00000
252 -5.0105 2.00000
253 -4.9791 2.00000
254 -4.9633 2.00000
255 -4.9410 2.00000
256 -4.9194 2.00000
257 -4.8537 2.00000
258 -4.8423 2.00000
259 -4.8170 2.00000
260 -4.7835 2.00000
261 -4.7685 2.00000
262 -4.7389 2.00000
263 -4.6955 2.00000
264 -4.6447 2.00000
265 -4.6308 2.00000
266 -4.5626 2.00000
267 -4.4907 2.00000
268 -4.3975 2.00000
269 -4.3464 2.00000
270 -4.3173 2.00000
271 -4.2969 2.00000
272 -4.1480 2.00000
273 -4.1422 2.00000
274 -4.1136 2.00000
275 -4.0809 2.00000
276 -3.9921 2.00000
277 -3.9912 2.00000
278 -3.8675 2.00000
279 -3.8115 2.00000
280 -3.7143 2.00000
281 -3.6052 2.00000
282 -3.5638 2.00000
283 -3.4553 2.00000
284 -3.4468 2.00000
285 -3.4240 2.00000
286 -3.4116 2.00000
287 -3.2743 2.00000
288 -3.1398 2.00000
289 -3.0576 2.00000
290 -2.9872 2.00000
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315 -2.2378 2.00000
316 -2.2216 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
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0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.451 -0.033 -0.312 -0.105 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.44617 121.84266 -2881.77944 -162.30800 2273.29902 1142.09318
Hartree 6022.51054 9692.67241 6571.41089 -296.86533 1164.22206 218.96440
E(xc) -2772.68359 -2774.42803 -2771.93857 1.04420 5.79647 4.94243
Local -10844.28365-18536.81353-12373.97466 487.00077 -3365.98441 -1280.51683
n-local -1259.72264 -1258.73623 -1258.10152 -8.24116 0.15112 -5.21891
augment 137.11368 139.31827 140.83423 -0.37963 2.27405 0.23652
Kinetic 11613.46747 11703.97919 11659.05495 -18.14796 -81.23937 -76.13456
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2299802 -16.3508671 -18.6797460 2.1028877 -1.4810562 4.3662183
in kB -13.1936723 -10.6637763 -12.1826341 1.3714700 -0.9659214 2.8475783
external PRESSURE = -12.0133609 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.101E+02 0.431E+01 0.598E+02 -.579E-12 -.284E-13 -.835E-12 -.101E+02 -.436E+01 -.598E+02 -.944E-02 0.158E-01 0.610E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61431 5.98301 11.93993 0.000401 -0.001669 -0.001283
0.30447 6.68484 12.54427 -0.001595 0.002137 -0.000255
0.39479 7.95740 11.96167 0.001714 -0.003677 0.005089
12.78881 8.06976 10.92651 0.008277 -0.005290 0.007547
1.31653 8.90199 12.39859 0.001537 0.005289 0.000880
2.12218 8.49067 13.45435 -0.004356 0.000536 -0.005685
2.04294 7.21039 0.48256 -0.005845 -0.004358 0.000385
1.13813 6.25591 0.03348 0.002909 -0.006703 0.011288
2.88403 7.18464 1.70634 0.008375 -0.002398 0.014661
3.01137 9.32367 0.76063 0.006740 0.002946 0.008409
3.64905 9.08322 3.13290 0.008258 0.014691 0.004995
4.58813 10.10393 3.27220 -0.004685 0.000939 0.008060
4.68011 10.81579 4.47018 -0.011963 -0.011818 -0.000010
3.82734 10.48463 5.52186 0.007936 -0.005247 -0.019904
2.89309 9.44921 5.38977 0.003218 0.010092 -0.000538
2.80354 8.74966 4.20037 -0.004646 0.002509 0.002375
4.47533 12.28050 7.04957 -0.000356 -0.002777 -0.008554
5.86330 12.38287 7.08526 0.009159 0.003764 0.007542
6.44288 0.03720 7.67019 -0.000340 0.000618 -0.000071
5.63019 1.04028 8.20114 0.000983 -0.003638 -0.002274
4.23773 0.94556 8.12021 0.003336 0.007408 0.002301
3.66580 13.29860 7.54026 -0.000317 0.001547 0.007232
7.17114 2.05923 9.91374 -0.001783 -0.002065 0.002342
7.29368 3.43092 10.47856 0.003917 0.009683 0.003657
6.34531 4.24832 9.85552 0.006002 -0.000000 0.000341
5.66382 3.45101 8.81372 0.000759 0.003646 0.000287
6.14910 5.58290 10.19665 0.005305 0.009203 0.006467
7.02013 6.06564 11.16566 -0.001388 0.006327 -0.005226
7.98953 5.25614 11.76304 -0.000028 0.002175 0.002551
8.15047 3.90814 11.46414 0.002697 0.000055 0.010130
8.84603 6.10915 12.61452 0.000869 -0.005392 -0.000413
7.22110 7.46047 11.64186 -0.006699 0.000398 -0.007436
9.27674 8.56547 12.60806 0.002603 0.002883 0.003149
10.26262 8.50752 0.06181 0.003022 0.008285 -0.003058
11.25311 9.47983 0.10771 0.000618 -0.002767 0.000586
11.23870 10.53335 12.73501 0.005054 0.004167 0.007611
10.21992 10.63621 11.78861 0.006219 -0.000750 -0.012227
9.24126 9.65039 11.71733 0.008660 0.004529 -0.002762
12.58410 11.97417 0.46246 0.005655 -0.006316 -0.004843
0.45153 12.10353 0.84344 -0.008971 0.008858 0.011295
0.76572 12.50214 2.14835 -0.010988 -0.002404 -0.009907
13.20256 12.80407 3.03603 0.012458 -0.000645 0.007077
11.87013 12.78002 2.60147 -0.006908 0.008713 0.007926
11.55533 12.35117 1.32811 -0.010034 0.002836 -0.010275
12.54486 12.32542 5.32950 0.005076 0.001126 -0.007011
12.60350 13.03735 6.61072 0.003325 0.005181 -0.002121
0.19139 0.48124 6.54702 -0.000917 0.000056 -0.006055
0.67425 0.53264 5.12259 -0.000984 -0.003053 -0.006780
0.61345 1.16856 7.68193 -0.005735 -0.006709 0.012258
13.31412 0.96551 8.83111 0.002071 0.002802 -0.003166
12.14773 0.20606 8.80555 -0.001443 0.004218 0.006853
11.77924 12.89831 7.71508 -0.013541 -0.009904 0.000150
11.45319 0.31029 10.10064 0.001501 0.001769 0.002279
0.04531 1.49042 10.24587 0.008702 -0.001910 0.003665
11.91699 1.47280 12.26091 -0.002686 -0.003088 -0.016906
10.56628 1.48589 12.65611 -0.010619 0.004389 0.003106
10.19752 1.93409 0.38570 0.001266 -0.002867 0.005015
11.16795 2.39911 1.27522 -0.009359 0.000041 -0.000501
12.51418 2.36110 0.90431 -0.007087 -0.001289 0.012497
12.89009 1.88944 13.18797 0.009102 0.006155 0.005493
9.77490 3.39124 3.04384 0.007564 -0.004834 -0.012271
8.81741 4.03752 2.25424 -0.003640 0.004597 -0.014901
7.75735 4.71805 2.86146 -0.000342 -0.000551 -0.006236
7.64249 4.75518 4.24977 -0.018728 0.012085 0.006221
8.59545 4.09128 5.03558 -0.002751 0.002322 -0.000111
9.64977 3.40963 4.44111 0.005791 -0.002610 0.000956
5.41062 5.37200 5.43007 -0.007476 -0.006451 -0.001232
5.13299 6.51183 6.37935 -0.001459 -0.001413 -0.005469
6.24095 7.36762 6.37055 0.002106 -0.000791 -0.004694
7.18583 6.88092 5.34187 -0.006229 0.003081 0.007782
6.38416 8.44907 7.23692 0.001300 -0.003611 -0.007991
5.31390 8.65460 8.09567 -0.005835 -0.001819 -0.005228
4.16141 7.86675 8.05679 -0.000160 0.006475 0.003555
4.03900 6.76304 7.20885 -0.006621 -0.003289 -0.001674
3.16026 8.48723 8.97257 -0.008544 0.000609 0.004407
5.11424 9.75486 9.06895 -0.014252 -0.006037 -0.001483
3.05290 10.77830 10.04920 -0.005719 -0.002432 -0.003096
1.68856 10.93420 9.78017 0.003282 -0.005676 -0.003967
1.02077 12.10394 10.13426 -0.000450 -0.004268 -0.002662
1.72558 13.18239 10.67658 -0.007350 -0.001720 -0.003369
3.05566 12.98358 11.06140 -0.000052 -0.004975 -0.000946
3.71210 11.78658 10.77456 -0.002765 -0.007767 -0.004017
1.50747 3.62997 10.08084 0.012740 0.005360 0.032626
0.10326 3.06585 10.24728 -0.013016 -0.019881 0.007907
12.57461 3.59685 9.26530 -0.001526 0.010955 -0.011833
12.96850 4.30761 8.18280 0.012429 0.002667 -0.014855
0.90612 4.52553 7.89553 -0.006476 -0.005091 0.000942
1.86632 4.17378 8.78076 0.030979 0.007530 -0.034425
11.08484 5.87952 7.97609 0.008327 -0.003063 -0.001672
10.87381 7.00126 7.05597 0.000000 -0.002291 0.001855
11.51367 6.71022 5.84238 0.000686 -0.002253 -0.005080
12.29818 5.46423 6.03029 -0.001038 -0.011985 0.014780
11.38535 7.53139 4.72481 -0.001583 0.008605 -0.011733
10.62869 8.67945 4.93688 0.003071 -0.003214 -0.007896
10.10850 9.01605 6.18819 -0.004032 -0.001394 0.005083
10.18994 8.18428 7.29295 -0.009181 0.011775 0.007316
9.32943 10.26230 6.05940 -0.004060 0.005068 0.027015
10.09470 9.66013 3.95483 0.009880 -0.014889 0.012766
8.61183 11.68997 4.17243 -0.001048 -0.003317 0.000638
7.82278 11.57934 3.02314 0.000319 -0.005076 -0.000769
7.03516 12.65342 2.60642 -0.015468 -0.008917 -0.023769
7.03862 0.37072 3.35199 -0.001184 0.001502 -0.011823
7.87162 0.49336 4.46975 -0.000619 0.008151 0.005361
8.65878 12.90117 4.87513 -0.010198 0.007898 -0.009193
5.59119 1.73013 1.95222 0.009506 -0.008246 0.016320
4.40643 2.46322 2.06455 0.005408 0.003764 -0.009957
3.75593 2.87188 0.90337 0.006181 -0.005683 -0.013998
4.26896 2.54477 13.18205 -0.005499 -0.004686 0.009574
5.45116 1.80904 13.09468 -0.003507 -0.004766 -0.020957
6.13178 1.40743 0.70566 -0.002246 0.005827 -0.012485
12.07731 6.87328 11.02012 0.001024 -0.008056 0.002735
3.38422 8.50345 1.86137 -0.002262 -0.006159 -0.015161
6.18760 2.14833 8.89432 0.000817 -0.006107 -0.006152
8.41705 7.44740 12.40398 0.002068 0.006004 0.003046
13.37955 13.01954 4.43471 0.001828 -0.000275 0.000697
12.27681 1.05613 10.94444 0.000434 -0.006624 -0.010947
6.72117 5.62834 4.92073 0.006987 -0.010483 -0.012657
3.75857 9.65734 9.50820 -0.006547 -0.001516 -0.001798
12.04814 5.03946 7.38072 -0.002058 0.001983 -0.001686
9.30305 10.57108 4.69600 -0.009896 0.015244 -0.017035
3.79532 11.10702 6.74448 0.002438 0.010928 0.010370
12.19240 4.85939 12.18243 -0.000400 -0.002917 0.000535
12.54591 8.97470 10.14085 -0.004392 0.007360 -0.010604
3.07757 6.25715 2.47758 -0.002453 0.010090 -0.000265
3.32133 10.49572 0.61686 0.002738 0.004049 -0.001699
12.26661 11.47907 12.74242 0.000075 -0.002430 0.004477
7.74283 1.04184 10.26554 -0.003924 -0.002092 0.004324
4.81868 3.82869 8.01347 0.002033 0.000249 -0.002867
9.76175 5.74619 13.33548 -0.000854 0.002153 0.001420
6.51828 8.43472 11.41813 0.005468 0.000180 -0.004419
10.92036 2.77740 2.58728 -0.012229 0.007565 -0.009635
11.93012 11.29512 5.08789 -0.000800 0.002043 -0.003208
1.50975 1.26238 4.62132 0.001278 -0.002193 0.001274
10.34526 13.31356 10.35128 0.000982 0.003608 -0.003721
2.28308 3.69119 11.04191 -0.003202 -0.009854 -0.021095
1.22739 1.00132 10.88508 -0.005669 -0.004012 -0.000360
4.71261 4.42266 5.14016 0.000637 0.006243 -0.000647
8.17991 7.44279 4.90297 0.001627 -0.001158 -0.002573
2.02511 8.08077 9.19316 0.007308 0.006546 -0.002265
5.92385 10.59903 9.40459 0.007796 0.010666 0.002022
6.21924 1.44788 3.15278 0.009584 -0.007473 0.000664
10.53810 5.67904 9.05928 -0.004190 -0.000190 0.010606
13.04088 4.89432 5.25056 0.001035 -0.003328 -0.000863
8.77347 10.88251 6.96300 0.007498 -0.009038 -0.009812
10.23855 9.67648 2.74726 -0.002826 -0.002162 -0.002252
1.36123 9.90782 11.98629 0.002463 -0.000033 -0.001245
1.03880 5.27218 0.49336 0.000943 0.002187 -0.000976
5.22412 10.37185 2.43101 -0.006282 -0.004092 0.002425
5.39339 11.63286 4.56289 -0.000202 -0.002894 0.005769
2.21655 9.23521 6.21736 -0.004928 -0.002024 0.007512
2.05792 7.96293 4.08680 0.001519 0.005074 0.000290
6.50807 11.57999 6.73491 -0.000704 0.002043 0.001857
7.52670 0.09366 7.76209 -0.010307 0.001887 0.003903
3.61190 1.72400 8.55090 0.007191 -0.001617 0.001233
2.58862 13.15435 7.52905 -0.004972 0.003095 0.002475
5.39602 6.20435 9.71456 0.006369 0.003195 -0.003008
8.92141 3.29803 11.93467 -0.001586 -0.003392 0.001143
10.27135 7.69887 0.78485 -0.000647 0.006840 -0.002899
12.01499 9.43560 0.88458 -0.003025 0.001049 -0.003639
10.18964 11.48546 11.10876 -0.003249 -0.004786 -0.007680
8.45335 9.73750 10.97018 0.001810 -0.002688 -0.002443
1.25052 11.84207 0.15053 0.014843 -0.003672 -0.011070
1.80669 12.53381 2.47002 0.013744 0.002090 0.011550
11.06983 13.07389 3.28094 0.015169 -0.004564 -0.011045
10.51610 12.28246 1.00823 0.017931 0.001763 -0.004175
1.48023 1.82666 7.65188 0.007709 0.002160 -0.000815
10.91307 12.23492 7.74443 -0.003680 -0.003336 0.002213
9.80073 1.11172 11.97840 0.005168 0.006480 0.003017
9.14797 1.89573 0.67745 0.012880 0.005184 0.002255
13.27107 2.67787 1.62370 0.001475 -0.002131 -0.001255
0.47857 1.84820 12.93799 -0.002255 -0.001405 -0.008457
8.93483 4.07763 1.17417 -0.000650 -0.002622 0.014639
7.03356 5.25597 2.24670 0.005666 -0.010306 0.004815
8.51862 4.13300 6.12429 -0.008641 0.005324 0.005005
10.40781 2.90345 5.04089 -0.006587 0.005741 0.008876
7.25633 9.10266 7.24545 -0.005426 -0.003003 0.000845
3.14531 6.14319 7.18992 -0.001424 0.000736 0.001696
1.11266 10.13452 9.32154 -0.002091 -0.002354 0.000714
13.42254 12.12964 9.97128 -0.005521 -0.001906 0.003116
3.58623 0.31433 11.57576 0.004660 0.004025 0.006895
4.75240 11.66773 11.06449 0.003669 -0.005065 -0.000506
13.25116 3.36900 11.25896 0.006544 -0.001264 0.000495
11.51852 3.43501 9.47558 -0.007964 -0.001903 0.006342
1.17532 5.00435 6.95339 -0.005357 -0.007325 0.005675
2.91951 4.38408 8.59443 -0.020810 -0.008895 0.000300
11.81389 7.27838 3.75461 0.004308 -0.008955 -0.000659
9.74084 8.43321 8.25473 -0.001058 -0.001522 0.003492
7.80114 10.64013 2.46987 -0.003522 0.016837 0.011175
6.38434 12.53951 1.73971 0.019062 0.004006 0.023887
7.85708 1.43066 5.02239 0.005115 -0.002012 0.000844
9.28515 12.99438 5.75958 0.002816 0.000342 0.010813
4.02841 2.71728 3.05547 0.000388 0.003703 0.014882
2.83964 3.45859 0.98663 0.001171 0.001089 0.002874
5.86241 1.52834 12.12395 -0.015067 0.003826 0.020139
7.06736 0.85542 0.62181 -0.012930 0.003703 0.004347
11.29905 6.61735 10.40378 -0.002223 -0.000650 -0.001752
3.74248 2.86641 12.28502 0.005579 -0.005315 0.010120
-----------------------------------------------------------------------------------
total drift: -0.030763 -0.033547 0.039528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6276026678 eV
energy without entropy= -1428.6766437958 energy(sigma->0) = -1428.64394971
d Force = 0.3047771E-03[ 0.246E-03, 0.364E-03] d Energy = 0.3225485E-03-0.178E-04
d Force =-0.6771374E+00[-0.677E+00,-0.677E+00] d Ewald =-0.6771371E+00-0.356E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000323 1 .order -0.000305 -0.000364 -0.000246
(g-gl).g = 0.251E-02 g.g = 0.238E-02 gl.gl = 0.215E-02
g(Force) = 0.238E-02 g(Stress)= 0.000E+00 ortho =-0.342E-03
gamma = 1.16830
trial = 0.18379
opt step = 0.56853 (harmonic = 0.56853) maximal distance =0.00278181
next E = -1428.627842 (d E = -0.00056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4344566E-03 (-0.3949128E-01)
number of electron 692.0000084 magnetization
augmentation part 29.5094291 magnetization
free energy = -0.142862717818E+04 energy without entropy= -0.142867622124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.6643330E-03 (-0.8348390E-03)
number of electron 692.0000084 magnetization
augmentation part 29.5092440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9664
0.9664
free energy = -0.142862784251E+04 energy without entropy= -0.142867689637E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4399137E-04 (-0.2063870E-04)
number of electron 692.0000084 magnetization
augmentation part 29.5091830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
0.9854 2.0003
free energy = -0.142862779852E+04 energy without entropy= -0.142867688181E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1771848E-05 (-0.9745912E-05)
number of electron 692.0000084 magnetization
augmentation part 29.5091830 magnetization
free energy = -0.142862780029E+04 energy without entropy= -0.142867685419E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1536 2 -55.2439 3 -55.2621 4 -57.1731 5 -55.1091
6 -55.3132 7 -55.3281 8 -55.2119 9 -57.2519 10 -57.2724
11 -55.3626 12 -54.4459 13 -54.3272 14 -55.8770 15 -54.3778
16 -54.4955 17 -55.6852 18 -54.2630 19 -54.3669 20 -55.4076
21 -54.4201 22 -54.2564 23 -57.4288 24 -55.5368 25 -55.5335
26 -57.4708 27 -55.4375 28 -55.5439 29 -55.5080 30 -55.3551
31 -57.4053 32 -57.4530 33 -55.3268 34 -54.1341 35 -54.0842
36 -55.4447 37 -53.8914 38 -54.1548 39 -55.5869 40 -54.1507
41 -54.3211 42 -55.2712 43 -54.2838 44 -54.1437 45 -57.3200
46 -55.3457 47 -55.4276 48 -57.3133 49 -55.2960 50 -55.4990
51 -55.2681 52 -55.2131 53 -56.9567 54 -57.5109 55 -55.3830
56 -54.2136 57 -54.3067 58 -55.7131 59 -54.1861 60 -54.2841
61 -55.9912 62 -54.4022 63 -54.5747 64 -55.4185 65 -54.6773
66 -54.5167 67 -57.2331 68 -55.4016 69 -55.4010 70 -57.2937
71 -55.2413 72 -55.3444 73 -55.3941 74 -55.3232 75 -57.3329
76 -57.1757 77 -55.3193 78 -54.1829 79 -54.2368 80 -55.7606
81 -54.1480 82 -54.1983 83 -56.4623 84 -55.0503 85 -55.0431
86 -56.0578 87 -55.1969 88 -54.6336 89 -57.8833 90 -55.6146
91 -55.6208 92 -57.7328 93 -55.4253 94 -55.4533 95 -55.4355
96 -55.4140 97 -57.3623 98 -57.3075 99 -55.4612 100 -54.5580
101 -54.4442 102 -55.8776 103 -54.3269 104 -54.5329 105 -55.4777
106 -53.8059 107 -53.8688 108 -53.6679 109 -53.9948 110 -54.0649
111 -70.2777 112 -70.6290 113 -70.9120 114 -70.8792 115 -70.7013
116 -70.5759 117 -70.6107 118 -70.7007 119 -71.1993 120 -70.8128
121 -77.2679 122 -75.8443 123 -75.8154 124 -75.9540 125 -76.0088
126 -76.8733 127 -76.1024 128 -76.1924 129 -76.1443 130 -76.1562
131 -77.3085 132 -76.1007 133 -75.9489 134 -75.5392 135 -75.7623
136 -77.1974 137 -75.8619 138 -76.0272 139 -76.0147 140 -75.8821
141 -77.1428 142 -76.7011 143 -76.4556 144 -76.0763 145 -75.9990
146 -37.9620 147 -38.1221 148 -37.6287 149 -37.6370 150 -37.7618
151 -37.7750 152 -37.4791 153 -37.5155 154 -37.7573 155 -37.6594
156 -38.4170 157 -38.2236 158 -37.2894 159 -37.4129 160 -36.9688
161 -37.2930 162 -37.3420 163 -37.4342 164 -37.5840 165 -37.4510
166 -38.2960 167 -38.1279 168 -37.2484 169 -37.7270 170 -37.4163
171 -37.4502 172 -37.6288 173 -37.7313 174 -38.0401 175 -37.8664
176 -38.1807 177 -38.2739 178 -37.2767 179 -37.6881 180 -37.3839
181 -37.2107 182 -37.8830 183 -38.1277 184 -38.1983 185 -37.7456
186 -38.3405 187 -38.3739 188 -37.7110 189 -37.7506 190 -37.6063
191 -37.8245 192 -36.9051 193 -37.0650 194 -37.3398 195 -37.5949
196 -39.8485 197 -36.8198
E-fermi : -0.4052 XC(G=0): -7.3466 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9921 2.00000
2 -22.6738 2.00000
3 -22.6644 2.00000
4 -22.6279 2.00000
5 -22.6159 2.00000
6 -22.5762 2.00000
7 -22.5625 2.00000
8 -22.5437 2.00000
9 -22.4682 2.00000
10 -22.4498 2.00000
11 -22.4047 2.00000
12 -22.4023 2.00000
13 -22.3476 2.00000
14 -22.2950 2.00000
15 -22.2253 2.00000
16 -22.1035 2.00000
17 -22.0858 2.00000
18 -21.9868 2.00000
19 -21.9375 2.00000
20 -21.9022 2.00000
21 -21.8768 2.00000
22 -21.8666 2.00000
23 -21.8004 2.00000
24 -21.7379 2.00000
25 -21.4950 2.00000
26 -20.2812 2.00000
27 -19.9560 2.00000
28 -19.8910 2.00000
29 -19.8849 2.00000
30 -19.7768 2.00000
31 -19.7361 2.00000
32 -19.7347 2.00000
33 -19.6980 2.00000
34 -19.6504 2.00000
35 -19.3873 2.00000
36 -18.1738 2.00000
37 -18.1042 2.00000
38 -17.9806 2.00000
39 -17.9335 2.00000
40 -17.7577 2.00000
41 -17.2899 2.00000
42 -17.1350 2.00000
43 -17.1185 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.02319 122.90478 -2881.84835 -161.86300 2273.06342 1142.49981
Hartree 6022.75156 9693.63777 6571.71366 -296.29269 1164.31115 219.38421
E(xc) -2772.68993 -2774.43357 -2771.94494 1.04390 5.79492 4.94283
Local -10844.84879-18538.78557-12374.37181 485.91098 -3365.89770 -1281.39704
n-local -1259.72046 -1258.74779 -1258.12241 -8.23466 0.15468 -5.22028
augment 137.11188 139.31505 140.83781 -0.37880 2.27492 0.23441
Kinetic 11613.43879 11703.96490 11659.25348 -18.12556 -81.16597 -76.13833
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1657560 -16.3300545 -18.6681853 2.0601598 -1.4645692 4.3056058
in kB -13.1517863 -10.6502026 -12.1750944 1.3436035 -0.9551688 2.8080478
external PRESSURE = -11.9923611 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.442E+02 0.123E+01 0.174E+02 -.500E+02 -.205E+01 -.175E+02 0.579E+01 0.827E+00 0.418E-01 -.185E-03 -.562E-04 -.314E-03
0.393E+02 -.232E+02 0.301E+01 -.434E+02 0.265E+02 -.564E+01 0.410E+01 -.337E+01 0.261E+01 0.125E-03 -.376E-03 -.538E-04
-.232E+02 0.310E+02 -.255E+02 0.275E+02 -.343E+02 0.281E+02 -.424E+01 0.331E+01 -.257E+01 -.299E-03 -.236E-03 0.922E-04
-.142E+01 0.381E+02 -.615E+02 0.148E+01 -.426E+02 0.655E+02 -.569E-01 0.448E+01 -.398E+01 0.120E-03 -.502E-03 0.105E-03
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0.313E+02 -.248E+02 0.330E+02 -.315E+02 0.295E+02 -.368E+02 0.203E+00 -.469E+01 0.371E+01 -.625E-03 0.559E-03 -.113E-02
0.402E+02 -.271E+02 0.360E+02 -.445E+02 0.277E+02 -.400E+02 0.430E+01 -.575E+00 0.401E+01 0.104E-04 -.648E-04 -.368E-03
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0.451E+02 -.289E+02 -.228E+02 -.495E+02 0.305E+02 0.264E+02 0.433E+01 -.156E+01 -.355E+01 -.101E-02 0.242E-03 0.732E-03
0.748E+02 -.207E+01 0.101E+02 -.804E+02 0.170E+01 -.118E+02 0.559E+01 0.373E+00 0.168E+01 -.143E-02 0.540E-03 0.464E-03
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0.485E+02 0.325E+02 -.627E+01 -.532E+02 -.361E+02 0.648E+01 0.470E+01 0.359E+01 -.215E+00 -.441E-03 -.411E-04 -.435E-04
0.651E+02 0.181E+02 0.125E+02 -.692E+02 -.203E+02 -.163E+02 0.416E+01 0.218E+01 0.376E+01 -.553E-03 0.314E-03 -.186E-03
0.652E+02 0.124E+02 -.880E+01 -.708E+02 -.126E+02 0.103E+02 0.556E+01 0.231E+00 -.153E+01 -.776E-03 0.235E-03 0.536E-04
-.624E+02 -.318E+02 -.499E+02 0.664E+02 0.334E+02 0.538E+02 -.401E+01 -.166E+01 -.385E+01 0.859E-03 0.528E-03 0.841E-04
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0.123E+02 -.739E+01 0.422E+02 -.116E+02 0.770E+01 -.481E+02 -.683E+00 -.313E+00 0.587E+01 -.557E-03 -.503E-03 0.343E-03
0.486E+02 -.344E+02 0.471E+02 -.525E+02 0.372E+02 -.504E+02 0.387E+01 -.284E+01 0.326E+01 -.303E-03 -.926E-03 0.578E-03
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0.554E+02 0.320E+02 0.185E+02 -.603E+02 -.354E+02 -.186E+02 0.485E+01 0.340E+01 0.112E+00 0.314E-03 0.413E-03 -.384E-03
0.414E+02 0.311E+02 0.385E+02 -.446E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.244E+01 0.458E-03 0.172E-03 -.179E-03
0.481E+02 0.298E+02 0.109E+02 -.540E+02 -.298E+02 -.117E+02 0.588E+01 0.200E-01 0.848E+00 0.505E-03 0.976E-04 -.485E-03
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0.540E+01 -.262E+02 -.579E+02 -.704E+01 0.279E+02 0.630E+02 0.166E+01 -.167E+01 -.517E+01 -.474E-03 0.387E-03 0.256E-03
0.734E+02 0.111E+02 -.507E+00 -.791E+02 -.119E+02 0.168E+01 0.573E+01 0.774E+00 -.117E+01 -.335E-03 -.454E-05 -.110E-03
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-.410E+02 -.184E+02 0.146E+02 0.468E+02 0.194E+02 -.156E+02 -.575E+01 -.108E+01 0.102E+01 -.632E-03 -.400E-03 0.130E-05
-.406E+02 0.220E+02 0.639E+02 0.429E+02 -.234E+02 -.692E+02 -.230E+01 0.137E+01 0.526E+01 0.183E-03 -.148E-03 -.802E-04
0.239E+02 -.182E+02 -.572E+02 -.263E+02 0.196E+02 0.625E+02 0.239E+01 -.140E+01 -.522E+01 -.280E-05 0.260E-03 -.458E-03
0.228E+02 0.500E+02 0.553E+02 -.229E+02 -.550E+02 -.583E+02 0.527E-01 0.503E+01 0.300E+01 -.478E-03 0.296E-03 0.512E-03
0.378E+02 0.217E+02 0.618E+02 -.413E+02 -.223E+02 -.664E+02 0.349E+01 0.621E+00 0.465E+01 -.144E-03 0.124E-02 0.679E-03
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-.274E+02 -.343E+02 -.469E+02 0.308E+02 0.347E+02 0.516E+02 -.332E+01 -.488E+00 -.479E+01 -.522E-03 -.118E-03 -.890E-04
0.380E+02 -.162E+02 -.445E+02 -.400E+02 0.176E+02 0.499E+02 0.204E+01 -.140E+01 -.536E+01 0.978E-03 -.285E-03 -.867E-03
0.442E+02 -.296E+02 -.177E+02 -.490E+02 0.327E+02 0.182E+02 0.481E+01 -.312E+01 -.468E+00 0.109E-02 -.363E-03 0.225E-05
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0.554E+02 0.294E+01 0.318E+02 -.610E+02 -.480E+01 -.362E+02 0.554E+01 0.187E+01 0.435E+01 -.344E-03 -.479E-03 -.262E-03
0.102E+02 -.182E+02 0.169E+02 -.131E+02 0.200E+02 -.218E+02 0.294E+01 -.180E+01 0.484E+01 0.856E-03 -.498E-03 0.134E-02
-----------------------------------------------------------------------------------------------
0.101E+02 0.426E+01 0.598E+02 0.106E-11 -.437E-12 -.184E-11 -.101E+02 -.425E+01 -.597E+02 -.678E-01 -.463E-01 -.509E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61487 5.98290 11.94055 -0.008766 -0.020593 -0.000148
0.30478 6.68477 12.54475 -0.002858 0.000500 -0.001291
0.39514 7.95725 11.96188 -0.004255 -0.012777 0.004333
12.78917 8.06902 10.92688 0.003128 0.032290 -0.016890
1.31660 8.90177 12.39877 0.006701 0.012576 0.002819
2.12188 8.49051 13.45485 0.003409 0.007636 -0.003266
2.04252 7.21047 0.48337 0.004068 -0.003859 0.005508
1.13804 6.25583 0.03415 0.006054 -0.003473 0.013880
2.88395 7.18471 1.70732 0.002750 0.020465 -0.001240
3.01146 9.32380 0.76079 0.006047 -0.003465 0.016481
3.64890 9.08402 3.13369 0.007224 0.004419 -0.020615
4.58806 10.10445 3.27273 -0.000296 0.005057 0.009358
4.68001 10.81641 4.47056 0.000738 -0.004874 -0.004771
3.82747 10.48541 5.52199 -0.008790 -0.012068 -0.003165
2.89270 9.45012 5.38986 0.008122 0.008096 -0.007166
2.80303 8.75024 4.20020 -0.001467 0.019971 0.038214
4.47570 12.28095 7.05012 -0.000559 0.004557 -0.008446
5.86357 12.38334 7.08580 0.016271 0.005000 0.007471
6.44310 0.03774 7.67081 0.012190 -0.006924 -0.006655
5.63074 1.04085 8.20155 -0.011545 -0.008963 -0.003542
4.23831 0.94609 8.12080 -0.009544 -0.001080 -0.005076
3.66608 13.29902 7.54074 0.005762 0.012549 0.012133
7.17078 2.05921 9.91478 -0.001117 0.008174 0.005797
7.29353 3.43128 10.47945 0.000170 -0.007163 -0.007238
6.34572 4.24871 9.85576 -0.000755 -0.004577 -0.007812
5.66434 3.45105 8.81366 0.008041 0.016874 0.011058
6.14973 5.58358 10.19595 0.016300 -0.011056 0.011476
7.02074 6.06582 11.16494 0.005142 0.025235 0.007528
7.98967 5.25631 11.76296 0.007484 0.009162 0.011097
8.15027 3.90802 11.46498 -0.004140 0.019959 0.007045
8.84659 6.10969 12.61444 -0.005224 -0.014505 -0.006780
7.22227 7.46118 11.64087 -0.006502 -0.017299 -0.010612
9.27729 8.56583 12.60769 0.006498 0.001902 0.007813
10.26269 8.50804 0.06194 -0.007839 -0.003790 -0.002141
11.25309 9.47990 0.10800 0.020467 0.009670 0.006774
11.23955 10.53319 12.73502 -0.003715 0.003788 0.003618
10.22106 10.63594 11.78807 0.017829 0.010483 -0.008711
9.24238 9.65035 11.71678 0.001007 0.006833 -0.010550
12.58481 11.97418 0.46236 0.000018 -0.006762 0.000396
0.45202 12.10351 0.84371 -0.000229 0.004115 -0.002337
0.76598 12.50195 2.14851 0.011022 -0.002159 -0.003828
13.20314 12.80386 3.03610 -0.009881 0.005119 0.011005
11.87050 12.78031 2.60133 0.001605 -0.001694 -0.016270
11.55573 12.35129 1.32743 0.005322 0.013804 0.022204
12.54491 12.32538 5.32949 0.006603 0.001885 -0.013355
12.60354 13.03723 6.61062 -0.001315 0.004946 0.002079
0.19152 0.48096 6.54687 -0.004585 0.001876 0.011933
0.67457 0.53251 5.12302 -0.003069 -0.007142 -0.015579
0.61338 1.16783 7.68217 0.010642 0.008531 0.009563
13.31397 0.96521 8.83144 0.005677 0.001801 -0.009767
12.14748 0.20622 8.80573 -0.006879 -0.007503 -0.012736
11.77909 12.89849 7.71490 -0.011753 -0.007646 0.005226
11.45268 0.31033 10.10019 0.007569 0.013962 0.028531
0.04507 1.49001 10.24599 0.013687 0.001075 0.007420
11.91646 1.47309 12.26090 0.013964 -0.005465 -0.024722
10.56595 1.48643 12.65597 -0.016561 0.001085 -0.004706
10.19679 1.93465 0.38514 0.011702 0.002256 0.023666
11.16757 2.39959 1.27482 -0.024140 -0.002289 -0.004407
12.51369 2.36129 0.90372 0.001128 0.002904 0.026985
12.88992 1.88938 13.18765 -0.007040 0.007686 0.011133
9.77440 3.39183 3.04342 0.012833 -0.010964 0.004015
8.81691 4.03758 2.25412 -0.018003 0.015280 -0.043844
7.75637 4.71799 2.86078 0.006399 -0.004159 0.009276
7.64179 4.75526 4.24937 -0.015858 0.012466 -0.018712
8.59489 4.09164 5.03479 0.003823 -0.002116 0.020645
9.64949 3.41007 4.44087 0.004229 -0.001871 -0.008642
5.41039 5.37165 5.42941 -0.013288 0.005220 0.011115
5.13272 6.51179 6.37925 0.002717 -0.016946 -0.020400
6.24067 7.36752 6.37029 0.002249 -0.009784 -0.012671
7.18554 6.88049 5.34143 0.001480 0.021942 0.013874
6.38374 8.44899 7.23642 0.002218 -0.002481 -0.005967
5.31326 8.65439 8.09484 -0.006592 -0.001797 -0.002829
4.16087 7.86630 8.05587 -0.002777 0.016817 0.017154
4.03848 6.76250 7.20844 0.002891 -0.002959 -0.006732
3.15973 8.48676 8.97188 -0.009030 -0.001887 0.003119
5.11327 9.75454 9.06798 0.014337 0.021509 0.011117
3.05251 10.77787 10.04856 -0.015854 -0.005105 -0.004681
1.68810 10.93375 9.77972 0.000185 -0.008285 -0.006174
1.02016 12.10336 10.13397 -0.005099 -0.002490 -0.001877
1.72506 13.18177 10.67642 -0.002627 -0.007593 -0.003509
3.05534 12.98276 11.06092 -0.005642 0.005326 0.002108
3.71167 11.78586 10.77392 0.000736 -0.002904 -0.000330
1.50801 3.62912 10.07980 0.011386 -0.000981 0.031757
0.10372 3.06523 10.24666 -0.020726 -0.005025 0.041440
12.57454 3.59672 9.26577 0.023275 0.023808 -0.037817
12.96887 4.30744 8.18268 -0.019319 -0.014793 0.016632
0.90568 4.52511 7.89518 0.023172 -0.007963 0.002691
1.86652 4.17254 8.77984 0.025291 0.019996 -0.046545
11.08463 5.87920 7.97623 0.004268 -0.010572 0.027205
10.87391 7.00108 7.05639 -0.000804 -0.004204 -0.004790
11.51351 6.71008 5.84261 0.004616 -0.013446 0.006760
12.29779 5.46393 6.03059 0.017221 -0.028388 0.002440
11.38516 7.53115 4.72525 -0.002629 0.012353 -0.018321
10.62852 8.67906 4.93720 -0.002978 0.003238 0.001669
10.10847 9.01585 6.18871 -0.004682 0.003482 -0.002593
10.19007 8.18413 7.29331 -0.006761 0.007892 0.011997
9.32936 10.26231 6.05999 0.004245 -0.008539 0.009325
10.09428 9.65955 3.95521 0.013448 -0.012105 0.003019
8.61178 11.68965 4.17290 -0.012380 -0.003350 -0.019352
7.82261 11.57929 3.02328 0.001573 0.009627 0.009409
7.03512 12.65385 2.60660 -0.003687 -0.028799 -0.023719
7.03904 0.37090 3.35204 -0.002344 0.009658 -0.007190
7.87179 0.49351 4.47008 -0.002809 0.014669 0.004474
8.65852 12.90109 4.87514 0.003823 0.006390 0.008760
5.59135 1.73039 1.95194 0.021737 -0.016892 0.034917
4.40675 2.46360 2.06468 0.006083 0.004275 -0.011710
3.75564 2.87233 0.90381 0.012879 -0.012426 -0.001088
4.26826 2.54443 13.18278 -0.006518 -0.000972 0.001384
5.45021 1.80859 13.09489 0.005148 -0.008750 -0.002850
6.13165 1.40681 0.70567 -0.024731 0.021901 -0.027149
12.07771 6.87313 11.02060 -0.004543 -0.024918 0.006208
3.38423 8.50386 1.86216 -0.005469 -0.010134 -0.027890
6.18785 2.14864 8.89465 0.009806 -0.007546 -0.000150
8.41777 7.44790 12.40357 -0.001910 0.000635 0.002784
13.37978 13.01964 4.43479 0.001361 -0.003814 0.001224
12.27675 1.05638 10.94459 -0.021445 -0.021756 -0.026518
6.72078 5.62856 4.91983 -0.003902 -0.019832 -0.006720
3.75783 9.65701 9.50741 0.003132 -0.005095 -0.004070
12.04806 5.03891 7.38133 -0.009379 0.020438 -0.025068
9.30293 10.57057 4.69605 -0.014556 0.023479 0.002446
3.79571 11.10794 6.74489 -0.004185 -0.008183 -0.001149
12.19305 4.85896 12.18310 0.004735 0.016707 -0.006020
12.54602 8.97424 10.14090 0.002422 -0.015188 0.009381
3.07722 6.25747 2.47849 0.002982 -0.005843 0.010213
3.32171 10.49571 0.61664 0.001367 0.002996 -0.002308
12.26752 11.47875 12.74274 0.001161 -0.004541 -0.009820
7.74190 1.04179 10.26725 -0.003022 -0.002758 -0.001329
4.81969 3.82909 8.01317 -0.003887 -0.001436 -0.006079
9.76243 5.74660 13.33523 -0.005143 0.003827 0.000569
6.52017 8.43554 11.41602 -0.003075 0.003845 0.001060
10.91958 2.77804 2.58695 0.002821 0.000318 -0.020086
11.93017 11.29518 5.08755 -0.001801 0.000498 -0.002078
1.51031 1.26206 4.62201 0.004314 0.002740 -0.002433
10.34468 13.31397 10.35120 0.004573 0.002217 -0.007020
2.28434 3.68971 11.04027 -0.005093 -0.005506 -0.013029
1.22691 1.00051 10.88536 -0.003674 0.000527 -0.000107
4.71233 4.42222 5.13987 0.005487 0.009511 -0.001875
8.18011 7.44239 4.90321 -0.007984 -0.006394 -0.001144
2.02475 8.08006 9.19277 0.004792 0.007149 -0.000469
5.92332 10.59907 9.40366 -0.021170 -0.020337 -0.007815
6.22065 1.44844 3.15253 -0.008612 0.002970 -0.012007
10.53780 5.67872 9.05980 0.005857 0.005811 -0.011073
13.04054 4.89353 5.25069 -0.016705 0.013961 0.016730
8.77338 10.88244 6.96334 0.003669 -0.001373 -0.003783
10.23812 9.67591 2.74755 -0.001366 -0.002645 0.001133
1.36142 9.90754 11.98621 0.003130 -0.001368 -0.000327
1.03882 5.27237 0.49441 -0.000743 -0.001442 -0.001525
5.22440 10.37208 2.43179 -0.006360 -0.004557 -0.000146
5.39375 11.63320 4.56343 -0.002530 -0.004838 0.004687
2.21631 9.23612 6.21759 -0.005109 -0.001608 0.006899
2.05736 7.96383 4.08692 -0.002475 -0.000134 -0.002408
6.50852 11.58043 6.73552 -0.003262 0.004682 0.002573
7.52708 0.09426 7.76234 -0.014175 0.001339 0.004158
3.61234 1.72468 8.55118 0.008863 -0.002996 0.001373
2.58884 13.15469 7.52939 -0.002068 0.004288 0.002888
5.39756 6.20470 9.71331 -0.007287 0.014891 -0.010549
8.92070 3.29836 11.93588 0.008593 -0.013484 0.006496
10.27068 7.69975 0.78545 -0.000329 0.007181 -0.004345
12.01480 9.43603 0.88541 -0.009211 0.000287 -0.009281
10.19139 11.48526 11.10801 -0.004650 -0.009841 -0.004563
8.45486 9.73738 10.96908 0.003532 -0.003071 0.000072
1.25134 11.84197 0.15075 0.007763 -0.001678 -0.005316
1.80722 12.53354 2.47044 0.003677 0.001625 0.007642
11.07022 13.07437 3.28043 0.010954 -0.003135 -0.006842
10.51675 12.28298 1.00764 0.009682 0.000230 -0.007952
1.48069 1.82609 7.65195 -0.006488 -0.008225 0.001206
10.91276 12.23523 7.74417 -0.002424 -0.002549 0.001832
9.80054 1.11258 11.97814 0.001967 0.004008 -0.000442
9.14723 1.89653 0.67701 0.014050 0.004438 0.000768
13.27063 2.67808 1.62334 -0.002409 -0.004060 -0.005270
0.47811 1.84762 12.93793 0.007601 -0.001375 -0.011369
8.93396 4.07756 1.17358 0.000005 -0.003890 0.029012
7.03219 5.25539 2.24610 0.006197 -0.009496 0.003091
8.51807 4.13326 6.12368 -0.008916 0.006149 0.000107
10.40773 2.90380 5.04044 -0.009495 0.007822 0.008871
7.25580 9.10259 7.24491 -0.003538 -0.001153 0.001816
3.14532 6.14228 7.18919 -0.008211 -0.002163 0.002798
1.11210 10.13408 9.32087 0.000825 0.000406 0.002986
13.42167 12.12900 9.97123 0.001919 -0.002337 0.003854
3.58582 0.31362 11.57551 0.003233 -0.000084 0.004103
4.75192 11.66715 11.06364 0.007182 -0.006040 0.000474
13.25208 3.36916 11.25913 0.013133 -0.008840 -0.019302
11.51876 3.43566 9.47650 -0.017938 -0.004180 0.007069
1.17510 5.00383 6.95310 -0.006860 -0.005653 0.004393
2.91973 4.38277 8.59297 -0.024148 -0.009401 0.000898
11.81335 7.27857 3.75497 0.007488 -0.012467 -0.005258
9.74165 8.43276 8.25539 -0.004253 0.000917 0.005255
7.80093 10.64038 2.46991 -0.003968 0.011127 0.007625
6.38468 12.54011 1.73971 0.016291 0.003586 0.021656
7.85741 1.43122 5.02262 0.005865 -0.012006 -0.003888
9.28508 12.99444 5.75970 -0.000730 -0.000888 0.005715
4.02956 2.71791 3.05564 -0.002511 0.005294 0.021018
2.83969 3.45922 0.98764 -0.002831 0.003341 0.001340
5.86108 1.52777 12.12451 -0.011744 0.001102 0.006271
7.06673 0.85492 0.62151 -0.000043 -0.003354 0.002938
11.29935 6.61677 10.40452 -0.001606 0.001225 -0.003500
3.74147 2.86598 12.28610 0.004165 -0.004371 0.003164
-----------------------------------------------------------------------------------
total drift: -0.023702 -0.029042 0.067323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6278002912 eV
energy without entropy= -1428.6768541903 energy(sigma->0) = -1428.64415159
d Force = 0.1179231E-03[-0.279E-03, 0.515E-03] d Energy = 0.1976234E-03-0.797E-04
d Force =-0.1416210E+01[-0.142E+01,-0.142E+01] d Ewald =-0.1416210E+01-0.324E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6717839E-04 (-0.4861586E-02)
number of electron 692.0000084 magnetization
augmentation part 29.5092290 magnetization
free energy = -0.142862773134E+04 energy without entropy= -0.142867682474E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8156651E-04 (-0.1046299E-03)
number of electron 692.0000084 magnetization
augmentation part 29.5092624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
0.9203
free energy = -0.142862781291E+04 energy without entropy= -0.142867690188E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.7353243E-05 (-0.2304472E-05)
number of electron 692.0000084 magnetization
augmentation part 29.5092624 magnetization
free energy = -0.142862780555E+04 energy without entropy= -0.142867689661E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1535 2 -55.2440 3 -55.2621 4 -57.1733 5 -55.1091
6 -55.3131 7 -55.3282 8 -55.2123 9 -57.2519 10 -57.2725
11 -55.3627 12 -54.4458 13 -54.3273 14 -55.8769 15 -54.3775
16 -54.4954 17 -55.6855 18 -54.2633 19 -54.3672 20 -55.4079
21 -54.4202 22 -54.2566 23 -57.4283 24 -55.5371 25 -55.5337
26 -57.4708 27 -55.4379 28 -55.5439 29 -55.5080 30 -55.3556
31 -57.4050 32 -57.4529 33 -55.3266 34 -54.1342 35 -54.0841
36 -55.4440 37 -53.8913 38 -54.1548 39 -55.5864 40 -54.1505
41 -54.3211 42 -55.2708 43 -54.2835 44 -54.1434 45 -57.3201
46 -55.3456 47 -55.4276 48 -57.3135 49 -55.2956 50 -55.4987
51 -55.2679 52 -55.2127 53 -56.9561 54 -57.5110 55 -55.3830
56 -54.2139 57 -54.3066 58 -55.7127 59 -54.1860 60 -54.2842
61 -55.9912 62 -54.4025 63 -54.5748 64 -55.4189 65 -54.6773
66 -54.5166 67 -57.2325 68 -55.4016 69 -55.4010 70 -57.2934
71 -55.2412 72 -55.3440 73 -55.3939 74 -55.3236 75 -57.3326
76 -57.1756 77 -55.3194 78 -54.1831 79 -54.2370 80 -55.7607
81 -54.1481 82 -54.1985 83 -56.4628 84 -55.0502 85 -55.0428
86 -56.0576 87 -55.1969 88 -54.6338 89 -57.8832 90 -55.6143
91 -55.6204 92 -57.7325 93 -55.4253 94 -55.4532 95 -55.4354
96 -55.4142 97 -57.3619 98 -57.3078 99 -55.4618 100 -54.5583
101 -54.4451 102 -55.8786 103 -54.3275 104 -54.5333 105 -55.4787
106 -53.8064 107 -53.8692 108 -53.6687 109 -53.9953 110 -54.0655
111 -70.2766 112 -70.6293 113 -70.9119 114 -70.8787 115 -70.7014
116 -70.5760 117 -70.6103 118 -70.7000 119 -71.1991 120 -70.8128
121 -77.2674 122 -75.8452 123 -75.8158 124 -75.9539 125 -76.0087
126 -76.8727 127 -76.1022 128 -76.1914 129 -76.1446 130 -76.1554
131 -77.3067 132 -76.1007 133 -75.9491 134 -75.5395 135 -75.7619
136 -77.1965 137 -75.8621 138 -76.0268 139 -76.0156 140 -75.8818
141 -77.1446 142 -76.7027 143 -76.4558 144 -76.0761 145 -75.9986
146 -37.9624 147 -38.1214 148 -37.6287 149 -37.6369 150 -37.7618
151 -37.7741 152 -37.4798 153 -37.5155 154 -37.7572 155 -37.6599
156 -38.4146 157 -38.2217 158 -37.2897 159 -37.4134 160 -36.9689
161 -37.2937 162 -37.3426 163 -37.4350 164 -37.5839 165 -37.4502
166 -38.2983 167 -38.1280 168 -37.2477 169 -37.7264 170 -37.4175
171 -37.4491 172 -37.6299 173 -37.7300 174 -38.0414 175 -37.8669
176 -38.1807 177 -38.2720 178 -37.2763 179 -37.6881 180 -37.3854
181 -37.2110 182 -37.8856 183 -38.1263 184 -38.1979 185 -37.7456
186 -38.3405 187 -38.3736 188 -37.7107 189 -37.7508 190 -37.6070
191 -37.8256 192 -36.9046 193 -37.0639 194 -37.3393 195 -37.5934
196 -39.8488 197 -36.8203
E-fermi : -0.4054 XC(G=0): -7.3467 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9938 2.00000
2 -22.6732 2.00000
3 -22.6642 2.00000
4 -22.6273 2.00000
5 -22.6148 2.00000
6 -22.5759 2.00000
7 -22.5642 2.00000
8 -22.5436 2.00000
9 -22.4700 2.00000
10 -22.4497 2.00000
11 -22.4047 2.00000
12 -22.4024 2.00000
13 -22.3482 2.00000
14 -22.2938 2.00000
15 -22.2263 2.00000
16 -22.1029 2.00000
17 -22.0854 2.00000
18 -21.9865 2.00000
19 -21.9374 2.00000
20 -21.9016 2.00000
21 -21.8781 2.00000
22 -21.8668 2.00000
23 -21.8006 2.00000
24 -21.7398 2.00000
25 -21.4946 2.00000
26 -20.2817 2.00000
27 -19.9552 2.00000
28 -19.8905 2.00000
29 -19.8850 2.00000
30 -19.7769 2.00000
31 -19.7362 2.00000
32 -19.7354 2.00000
33 -19.6974 2.00000
34 -19.6499 2.00000
35 -19.3868 2.00000
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51 -16.0284 2.00000
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68 -14.2224 2.00000
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93 -11.9704 2.00000
94 -11.7457 2.00000
95 -11.7024 2.00000
96 -11.6247 2.00000
97 -11.4693 2.00000
98 -11.4539 2.00000
99 -11.3295 2.00000
100 -11.2094 2.00000
101 -11.1703 2.00000
102 -11.0735 2.00000
103 -11.0462 2.00000
104 -10.9954 2.00000
105 -10.9789 2.00000
106 -10.9009 2.00000
107 -10.8359 2.00000
108 -10.6951 2.00000
109 -10.6546 2.00000
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111 -10.5516 2.00000
112 -10.5315 2.00000
113 -10.4228 2.00000
114 -10.3807 2.00000
115 -10.3385 2.00000
116 -10.2738 2.00000
117 -10.2674 2.00000
118 -10.2068 2.00000
119 -10.1876 2.00000
120 -10.1085 2.00000
121 -10.0591 2.00000
122 -10.0071 2.00000
123 -9.9218 2.00000
124 -9.8028 2.00000
125 -9.7135 2.00000
126 -9.5753 2.00000
127 -9.4754 2.00000
128 -9.4190 2.00000
129 -9.3290 2.00000
130 -9.2192 2.00000
131 -9.1763 2.00000
132 -9.1186 2.00000
133 -9.0991 2.00000
134 -9.0458 2.00000
135 -8.9516 2.00000
136 -8.8645 2.00000
137 -8.8195 2.00000
138 -8.8015 2.00000
139 -8.7892 2.00000
140 -8.7116 2.00000
141 -8.7012 2.00000
142 -8.4661 2.00000
143 -8.4018 2.00000
144 -8.3540 2.00000
145 -8.2855 2.00000
146 -8.1469 2.00000
147 -8.1089 2.00000
148 -8.0781 2.00000
149 -8.0173 2.00000
150 -7.9025 2.00000
151 -7.8668 2.00000
152 -7.8475 2.00000
153 -7.8006 2.00000
154 -7.7841 2.00000
155 -7.7124 2.00000
156 -7.6712 2.00000
157 -7.6269 2.00000
158 -7.5752 2.00000
159 -7.5308 2.00000
160 -7.4252 2.00000
161 -7.3949 2.00000
162 -7.3460 2.00000
163 -7.3007 2.00000
164 -7.2175 2.00000
165 -7.1937 2.00000
166 -7.1583 2.00000
167 -7.1434 2.00000
168 -7.1227 2.00000
169 -7.1191 2.00000
170 -7.1038 2.00000
171 -7.0546 2.00000
172 -7.0326 2.00000
173 -7.0202 2.00000
174 -7.0039 2.00000
175 -6.9641 2.00000
176 -6.9372 2.00000
177 -6.9122 2.00000
178 -6.8891 2.00000
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180 -6.8239 2.00000
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182 -6.7980 2.00000
183 -6.7496 2.00000
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186 -6.6853 2.00000
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188 -6.6381 2.00000
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192 -6.4802 2.00000
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194 -6.4412 2.00000
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198 -6.3575 2.00000
199 -6.3368 2.00000
200 -6.2947 2.00000
201 -6.2699 2.00000
202 -6.2267 2.00000
203 -6.1956 2.00000
204 -6.1803 2.00000
205 -6.1459 2.00000
206 -6.1258 2.00000
207 -6.1063 2.00000
208 -6.1010 2.00000
209 -6.0516 2.00000
210 -6.0251 2.00000
211 -6.0035 2.00000
212 -5.9954 2.00000
213 -5.9519 2.00000
214 -5.9451 2.00000
215 -5.9184 2.00000
216 -5.9078 2.00000
217 -5.8922 2.00000
218 -5.8690 2.00000
219 -5.8510 2.00000
220 -5.8296 2.00000
221 -5.7983 2.00000
222 -5.7707 2.00000
223 -5.7552 2.00000
224 -5.7125 2.00000
225 -5.6894 2.00000
226 -5.6817 2.00000
227 -5.6376 2.00000
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229 -5.5784 2.00000
230 -5.5502 2.00000
231 -5.5327 2.00000
232 -5.5182 2.00000
233 -5.5163 2.00000
234 -5.4612 2.00000
235 -5.4498 2.00000
236 -5.4024 2.00000
237 -5.3814 2.00000
238 -5.3582 2.00000
239 -5.3295 2.00000
240 -5.3081 2.00000
241 -5.2859 2.00000
242 -5.2571 2.00000
243 -5.2411 2.00000
244 -5.2041 2.00000
245 -5.1937 2.00000
246 -5.1775 2.00000
247 -5.1180 2.00000
248 -5.1047 2.00000
249 -5.0908 2.00000
250 -5.0797 2.00000
251 -5.0571 2.00000
252 -5.0105 2.00000
253 -4.9789 2.00000
254 -4.9634 2.00000
255 -4.9411 2.00000
256 -4.9195 2.00000
257 -4.8537 2.00000
258 -4.8420 2.00000
259 -4.8169 2.00000
260 -4.7835 2.00000
261 -4.7686 2.00000
262 -4.7391 2.00000
263 -4.6955 2.00000
264 -4.6449 2.00000
265 -4.6307 2.00000
266 -4.5627 2.00000
267 -4.4907 2.00000
268 -4.3974 2.00000
269 -4.3462 2.00000
270 -4.3172 2.00000
271 -4.2967 2.00000
272 -4.1481 2.00000
273 -4.1422 2.00000
274 -4.1137 2.00000
275 -4.0808 2.00000
276 -3.9921 2.00000
277 -3.9909 2.00000
278 -3.8677 2.00000
279 -3.8112 2.00000
280 -3.7140 2.00000
281 -3.6052 2.00000
282 -3.5639 2.00000
283 -3.4556 2.00000
284 -3.4471 2.00000
285 -3.4235 2.00000
286 -3.4118 2.00000
287 -3.2749 2.00000
288 -3.1394 2.00000
289 -3.0572 2.00000
290 -2.9869 2.00000
291 -2.9374 2.00000
292 -2.9108 2.00000
293 -2.8714 2.00000
294 -2.8689 2.00000
295 -2.8493 2.00000
296 -2.8115 2.00000
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298 -2.7542 2.00000
299 -2.7429 2.00000
300 -2.6840 2.00000
301 -2.6399 2.00000
302 -2.6310 2.00000
303 -2.6022 2.00000
304 -2.5649 2.00000
305 -2.5151 2.00000
306 -2.4952 2.00000
307 -2.4761 2.00000
308 -2.3952 2.00000
309 -2.3801 2.00000
310 -2.3773 2.00000
311 -2.3580 2.00000
312 -2.3251 2.00000
313 -2.3055 2.00000
314 -2.2931 2.00000
315 -2.2377 2.00000
316 -2.2217 2.00000
317 -2.1895 2.00000
318 -2.0773 2.00000
319 -1.9895 2.00000
320 -1.9398 2.00000
321 -1.8966 2.00000
322 -1.8659 2.00000
323 -1.8530 2.00000
324 -1.8204 2.00000
325 -1.8076 2.00000
326 -1.7924 2.00000
327 -1.7782 2.00000
328 -1.7483 2.00000
329 -1.6938 2.00000
330 -1.6480 2.00000
331 -1.6389 2.00000
332 -1.5652 2.00000
333 -1.5552 2.00000
334 -1.5088 2.00000
335 -1.5038 2.00000
336 -1.4706 2.00000
337 -1.4580 2.00000
338 -1.4137 2.00000
339 -1.3954 2.00000
340 -1.3216 2.00000
341 -1.2107 2.00000
342 -0.8980 2.00272
343 -0.7283 2.04477
344 -0.6456 2.07074
345 -0.5622 1.97187
346 -0.5426 1.90990
347 0.4818 -0.00000
348 0.5910 -0.00000
349 0.7870 -0.00000
350 0.8434 -0.00000
351 1.0182 -0.00000
352 1.1435 -0.00000
353 1.5995 -0.00000
354 1.6264 -0.00000
355 1.7723 -0.00000
356 1.7949 -0.00000
357 1.8404 -0.00000
358 1.9122 -0.00000
359 1.9234 -0.00000
360 2.1143 -0.00000
361 2.1747 -0.00000
362 2.6788 -0.00000
363 2.9207 -0.00000
364 3.0174 -0.00000
365 3.0286 -0.00000
366 3.0751 -0.00000
367 3.1718 -0.00000
368 3.1897 -0.00000
369 3.2289 -0.00000
370 3.3013 -0.00000
371 3.3174 -0.00000
372 3.3546 -0.00000
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375 3.5475 -0.00000
376 3.5478 -0.00000
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379 3.6867 -0.00000
380 3.7748 -0.00000
381 3.8154 -0.00000
382 3.9862 -0.00000
383 4.0702 -0.00000
384 4.1687 -0.00000
385 4.3932 -0.00000
386 4.5662 -0.00000
387 4.6093 -0.00000
388 4.6316 -0.00000
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391 4.7228 -0.00000
392 4.7590 -0.00000
393 4.8021 -0.00000
394 4.8255 -0.00000
395 4.8656 -0.00000
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397 4.9568 0.00000
398 4.9850 0.00000
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400 5.0266 0.00000
401 5.0402 0.00000
402 5.0913 0.00000
403 5.1045 0.00000
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405 5.2170 0.00000
406 5.2465 0.00000
407 5.3701 0.00000
408 5.4098 0.00000
409 5.4630 0.00000
410 5.5300 0.00000
411 5.6014 0.00000
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432 6.7144 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.450 -0.033 -0.311 -0.105 -0.004 -0.069
-4.357 2.232 0.285 0.053 0.239 0.067 0.003 0.045
-0.450 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035
-0.033 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027
-0.311 0.239 0.247 0.209 1.524 0.035 0.028 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.17181 122.53176 -2881.82432 -162.01982 2273.14605 1142.35749
Hartree 6022.66844 9693.27590 6571.58898 -296.49270 1164.27418 219.25220
E(xc) -2772.68789 -2774.43198 -2771.94337 1.04398 5.79543 4.94245
Local -10844.65082-18538.07057-12374.21557 486.29037 -3365.92116 -1281.10610
n-local -1259.71968 -1258.73939 -1258.10805 -8.23866 0.15386 -5.21885
augment 137.11310 139.31631 140.83658 -0.37902 2.27492 0.23478
Kinetic 11613.45224 11703.96505 11659.17379 -18.13261 -81.19053 -76.14072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1820388 -16.3385413 -18.6775994 2.0715415 -1.4672506 4.3212495
in kB -13.1624057 -10.6557375 -12.1812342 1.3510265 -0.9569176 2.8182504
external PRESSURE = -11.9997925 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.494E+02 -.130E+02 -.773E+02 0.529E+02 0.141E+02 0.796E+02 -.352E+01 -.115E+01 -.228E+01 0.857E-03 -.389E-03 0.151E-02
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-----------------------------------------------------------------------------------------------
0.101E+02 0.427E+01 0.598E+02 0.142E-11 0.711E-12 0.345E-12 -.101E+02 -.430E+01 -.597E+02 0.834E-02 -.125E-01 -.522E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61467 5.98294 11.94033 -0.005152 -0.014372 -0.000039
0.30467 6.68479 12.54458 -0.002317 0.001199 -0.000787
0.39501 7.95730 11.96181 -0.002102 -0.009790 0.004743
12.78905 8.06928 10.92675 0.004965 0.020136 -0.009141
1.31658 8.90184 12.39870 0.005345 0.010083 0.002798
2.12199 8.49056 13.45468 0.000645 0.005171 -0.003891
2.04267 7.21044 0.48308 0.000564 -0.003955 0.004363
1.13807 6.25586 0.03391 0.004960 -0.004524 0.013055
2.88398 7.18468 1.70697 0.004428 0.013961 0.004255
3.01143 9.32375 0.76073 0.006416 -0.000987 0.013894
3.64895 9.08374 3.13341 0.007869 0.008311 -0.011528
4.58808 10.10427 3.27254 -0.001860 0.004042 0.009146
4.68005 10.81619 4.47043 -0.003625 -0.006741 -0.002812
3.82743 10.48514 5.52195 -0.003172 -0.009527 -0.009525
2.89283 9.44980 5.38983 0.006205 0.009166 -0.005403
2.80321 8.75004 4.20026 -0.002760 0.014584 0.026023
4.47557 12.28080 7.04992 -0.000501 0.001666 -0.008395
5.86347 12.38317 7.08561 0.014048 0.004898 0.007799
6.44302 0.03755 7.67059 0.008349 -0.004001 -0.004064
5.63055 1.04065 8.20141 -0.007165 -0.007019 -0.002806
4.23811 0.94591 8.12059 -0.005021 0.001973 -0.002386
3.66598 13.29887 7.54057 0.003900 0.008998 0.010599
7.17091 2.05922 9.91441 -0.001809 0.005286 0.005490
7.29358 3.43116 10.47914 0.001415 -0.001154 -0.003080
6.34558 4.24857 9.85568 0.001628 -0.003039 -0.005206
5.66416 3.45104 8.81368 0.005636 0.012659 0.007423
6.14951 5.58334 10.19620 0.012745 -0.003643 0.009585
7.02053 6.06576 11.16519 0.003367 0.018758 0.002448
7.98962 5.25625 11.76299 0.005006 0.006766 0.008916
8.15034 3.90806 11.46469 -0.001772 0.013140 0.008594
8.84639 6.10950 12.61447 -0.002831 -0.011139 -0.004212
7.22185 7.46093 11.64122 -0.006679 -0.010496 -0.010739
9.27710 8.56570 12.60782 0.005438 0.002320 0.005925
10.26266 8.50786 0.06190 -0.004008 0.000383 -0.002082
11.25310 9.47987 0.10790 0.013517 0.005254 0.005011
11.23925 10.53325 12.73502 -0.000341 0.003768 0.005052
10.22066 10.63604 11.78826 0.013117 0.006468 -0.010105
9.24198 9.65036 11.71697 0.003705 0.006676 -0.008307
12.58456 11.97418 0.46239 0.002511 -0.006818 -0.001835
0.45185 12.10352 0.84361 -0.002836 0.005915 0.002665
0.76589 12.50202 2.14845 0.003666 -0.002487 -0.005889
13.20294 12.80394 3.03608 -0.001823 0.003031 0.009794
11.87037 12.78021 2.60138 -0.001481 0.002032 -0.008369
11.55559 12.35125 1.32767 -0.000357 0.010253 0.011501
12.54490 12.32540 5.32949 0.005933 0.001614 -0.011219
12.60352 13.03727 6.61066 0.000177 0.004981 0.000667
0.19147 0.48106 6.54692 -0.003356 0.001055 0.005484
0.67446 0.53255 5.12287 -0.002082 -0.005887 -0.012231
0.61340 1.16809 7.68208 0.005084 0.002972 0.010691
13.31402 0.96531 8.83132 0.003807 0.002133 -0.008394
12.14757 0.20616 8.80566 -0.005454 -0.003509 -0.005907
11.77914 12.89843 7.71496 -0.012374 -0.008257 0.003500
11.45286 0.31032 10.10035 0.005322 0.010172 0.019297
0.04515 1.49016 10.24595 0.012114 -0.000200 0.005983
11.91665 1.47299 12.26090 0.007928 -0.004508 -0.022405
10.56607 1.48624 12.65602 -0.014514 0.002387 -0.002369
10.19705 1.93445 0.38534 0.007590 0.000968 0.016603
11.16770 2.39942 1.27496 -0.019354 -0.001204 -0.003231
12.51386 2.36122 0.90393 -0.001464 0.001691 0.021345
12.88998 1.88940 13.18776 -0.001347 0.007542 0.009340
9.77458 3.39162 3.04357 0.010802 -0.008728 -0.001984
8.81709 4.03756 2.25416 -0.012910 0.011682 -0.033542
7.75672 4.71801 2.86102 0.003638 -0.003172 0.003797
7.64203 4.75523 4.24951 -0.017440 0.012297 -0.010397
8.59509 4.09151 5.03507 0.001380 -0.000405 0.013473
9.64959 3.40992 4.44096 0.004542 -0.001805 -0.004862
5.41047 5.37177 5.42964 -0.011317 0.001450 0.006598
5.13281 6.51180 6.37928 0.001077 -0.011705 -0.015401
6.24077 7.36755 6.37039 0.001724 -0.006772 -0.010201
7.18564 6.88064 5.34158 -0.000804 0.015781 0.011882
6.38389 8.44902 7.23660 0.001874 -0.002725 -0.006846
5.31348 8.65447 8.09513 -0.006561 -0.001967 -0.004355
4.16106 7.86646 8.05619 -0.002152 0.013027 0.012037
4.03866 6.76269 7.20859 -0.001000 -0.003110 -0.004926
3.15991 8.48693 8.97212 -0.008578 -0.000958 0.003337
5.11361 9.75465 9.06832 0.005432 0.012888 0.006448
3.05265 10.77802 10.04879 -0.012866 -0.004261 -0.004511
1.68827 10.93391 9.77988 0.001451 -0.007169 -0.005346
1.02038 12.10356 10.13407 -0.002899 -0.002755 -0.001581
1.72525 13.18199 10.67648 -0.004692 -0.005906 -0.003108
3.05545 12.98305 11.06109 -0.003915 0.001986 0.001260
3.71182 11.78612 10.77415 -0.000249 -0.004458 -0.001821
1.50782 3.62942 10.08016 0.012660 0.000746 0.031838
0.10356 3.06545 10.24688 -0.017969 -0.010353 0.029918
12.57457 3.59676 9.26561 0.014658 0.019496 -0.028911
12.96874 4.30750 8.18272 -0.008391 -0.009041 0.005919
0.90584 4.52526 7.89530 0.013107 -0.007488 0.001777
1.86645 4.17298 8.78016 0.027255 0.015207 -0.042967
11.08470 5.87931 7.97618 0.005600 -0.008373 0.017633
10.87388 7.00115 7.05624 -0.000572 -0.003540 -0.002287
11.51357 6.71013 5.84253 0.003019 -0.009661 0.003026
12.29793 5.46404 6.03049 0.011073 -0.023365 0.006619
11.38523 7.53123 4.72509 -0.002370 0.010670 -0.015886
10.62858 8.67920 4.93709 -0.001119 0.000842 -0.001420
10.10848 9.01592 6.18853 -0.004623 0.001294 0.000208
10.19003 8.18418 7.29318 -0.007354 0.009152 0.010439
9.32938 10.26231 6.05978 0.001595 -0.004139 0.014884
10.09443 9.65975 3.95508 0.011928 -0.013555 0.006227
8.61180 11.68976 4.17274 -0.008469 -0.003337 -0.013100
7.82267 11.57931 3.02323 0.001284 0.004811 0.006587
7.03514 12.65370 2.60653 -0.007895 -0.021385 -0.023636
7.03889 0.37084 3.35202 -0.001308 0.006921 -0.008449
7.87173 0.49346 4.46996 -0.002412 0.011702 0.003715
8.65861 12.90112 4.87514 -0.001094 0.006448 0.002280
5.59129 1.73030 1.95204 0.017576 -0.013632 0.028218
4.40664 2.46347 2.06463 0.006377 0.003791 -0.011024
3.75574 2.87217 0.90365 0.010985 -0.010427 -0.005804
4.26851 2.54455 13.18252 -0.006066 -0.002155 0.003775
5.45054 1.80875 13.09482 0.001489 -0.007211 -0.009091
6.13170 1.40703 0.70567 -0.017163 0.016813 -0.021635
12.07757 6.87318 11.02043 -0.002471 -0.020019 0.005686
3.38423 8.50371 1.86188 -0.004697 -0.008281 -0.022171
6.18776 2.14853 8.89453 0.007594 -0.006426 -0.001307
8.41752 7.44772 12.40371 0.000996 0.003525 0.002604
13.37970 13.01960 4.43476 0.001866 -0.002218 0.001181
12.27677 1.05629 10.94454 -0.014441 -0.016173 -0.020968
6.72092 5.62848 4.92015 -0.000966 -0.016811 -0.010249
3.75809 9.65713 9.50768 -0.002092 -0.005072 -0.004506
12.04809 5.03911 7.38112 -0.007056 0.013139 -0.015538
9.30297 10.57075 4.69603 -0.013027 0.019700 -0.003507
3.79557 11.10761 6.74474 -0.001271 0.000135 0.003026
12.19282 4.85911 12.18287 0.004354 0.008753 -0.002080
12.54598 8.97440 10.14088 0.000378 -0.008997 0.003243
3.07735 6.25736 2.47817 0.000663 0.000269 0.007770
3.32158 10.49572 0.61672 0.002191 0.002527 -0.002353
12.26720 11.47886 12.74263 0.002639 -0.004230 -0.004549
7.74223 1.04181 10.26665 -0.004438 -0.002878 0.003735
4.81934 3.82895 8.01328 0.000411 -0.000127 -0.005100
9.76219 5.74645 13.33532 -0.002398 0.004034 0.000477
6.51950 8.43525 11.41676 0.003223 0.003777 -0.004115
10.91986 2.77781 2.58707 -0.004770 0.004135 -0.018247
11.93015 11.29516 5.08767 -0.001252 0.001341 -0.003199
1.51012 1.26217 4.62177 0.004357 0.000977 0.000090
10.34488 13.31383 10.35123 0.001668 0.003296 -0.005859
2.28390 3.69023 11.04085 -0.002319 -0.009137 -0.018746
1.22708 1.00080 10.88526 -0.005974 -0.003078 -0.000013
4.71243 4.42238 5.13998 0.003168 0.007415 -0.002017
8.18004 7.44253 4.90313 -0.004529 -0.005454 -0.001062
2.02488 8.08031 9.19291 0.003723 0.005056 -0.001698
5.92350 10.59906 9.40399 -0.013038 -0.010250 -0.006230
6.22016 1.44824 3.15262 0.000141 0.000752 -0.008405
10.53791 5.67884 9.05961 0.001550 0.003201 -0.002057
13.04066 4.89381 5.25064 -0.011576 0.006771 0.011286
8.77341 10.88247 6.96322 0.004831 -0.004255 -0.005038
10.23827 9.67611 2.74745 -0.002633 -0.003450 0.001339
1.36135 9.90763 11.98624 0.002923 -0.001007 -0.000592
1.03881 5.27231 0.49404 -0.000168 -0.000250 -0.001227
5.22430 10.37200 2.43152 -0.006379 -0.004401 0.000854
5.39363 11.63308 4.56324 -0.001660 -0.004062 0.005112
2.21640 9.23580 6.21751 -0.005104 -0.001727 0.007189
2.05756 7.96351 4.08688 -0.001092 0.001815 -0.001362
6.50836 11.58027 6.73531 -0.002467 0.003827 0.002353
7.52695 0.09405 7.76225 -0.012662 0.001606 0.004065
3.61218 1.72444 8.55108 0.008146 -0.002301 0.001384
2.58876 13.15457 7.52927 -0.003017 0.003944 0.002771
5.39702 6.20458 9.71375 -0.002694 0.011020 -0.008068
8.92095 3.29824 11.93545 0.005213 -0.010039 0.004822
10.27091 7.69944 0.78524 -0.000553 0.007216 -0.003892
12.01486 9.43588 0.88512 -0.007041 0.000633 -0.007225
10.19078 11.48533 11.10828 -0.004164 -0.008062 -0.005643
8.45433 9.73742 10.96946 0.003077 -0.002920 -0.000682
1.25105 11.84201 0.15067 0.010268 -0.002344 -0.007358
1.80704 12.53364 2.47029 0.007126 0.001821 0.008996
11.07008 13.07420 3.28061 0.012461 -0.003617 -0.008393
10.51652 12.28280 1.00785 0.012580 0.000840 -0.006566
1.48053 1.82629 7.65193 -0.001791 -0.004736 0.000516
10.91287 12.23512 7.74426 -0.002872 -0.002734 0.001971
9.80061 1.11228 11.97823 0.002854 0.004833 0.000615
9.14749 1.89625 0.67716 0.013411 0.004790 0.001339
13.27078 2.67801 1.62347 -0.001265 -0.003397 -0.004045
0.47827 1.84782 12.93795 0.004134 -0.001400 -0.010369
8.93426 4.07758 1.17379 -0.000288 -0.003418 0.023973
7.03267 5.25560 2.24631 0.005614 -0.009542 0.003425
8.51826 4.13317 6.12389 -0.008882 0.005903 0.001583
10.40776 2.90368 5.04060 -0.008685 0.007258 0.008718
7.25599 9.10261 7.24510 -0.004371 -0.001871 0.001489
3.14532 6.14260 7.18945 -0.006057 -0.001360 0.002374
1.11230 10.13423 9.32111 -0.000411 -0.000777 0.002023
13.42197 12.12923 9.97124 -0.000907 -0.002163 0.003596
3.58597 0.31387 11.57560 0.003528 0.001129 0.004902
4.75209 11.66735 11.06394 0.005802 -0.005669 0.000049
13.25175 3.36911 11.25907 0.011028 -0.006284 -0.012940
11.51867 3.43543 9.47618 -0.014684 -0.003326 0.006910
1.17518 5.00401 6.95320 -0.006320 -0.006142 0.004699
2.91966 4.38323 8.59348 -0.022911 -0.009157 0.000630
11.81354 7.27851 3.75484 0.006236 -0.011124 -0.003496
9.74137 8.43292 8.25515 -0.003161 0.000069 0.004767
7.80101 10.64030 2.46989 -0.003839 0.013071 0.008827
6.38456 12.53990 1.73971 0.017341 0.003794 0.022472
7.85730 1.43103 5.02254 0.005550 -0.008563 -0.002319
9.28510 12.99442 5.75966 0.000469 -0.000436 0.007497
4.02916 2.71769 3.05558 -0.001514 0.004823 0.019032
2.83967 3.45900 0.98729 -0.001669 0.002755 0.001948
5.86155 1.52797 12.12432 -0.012863 0.002103 0.010981
7.06696 0.85509 0.62162 -0.004480 -0.000906 0.003416
11.29924 6.61697 10.40426 -0.001504 0.000582 -0.002625
3.74183 2.86613 12.28572 0.004720 -0.004646 0.005647
-----------------------------------------------------------------------------------
total drift: -0.020593 -0.038560 0.056552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6278055542 eV
energy without entropy= -1428.6768966143 energy(sigma->0) = -1428.64416924
d Force = 0.3203526E-04[-0.341E-04, 0.981E-04] d Energy = 0.5263028E-05 0.268E-04
d Force = 0.4976149E+00[ 0.498E+00, 0.498E+00] d Ewald = 0.4976148E+00 0.780E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2552450E-03 (-0.7722096E-02)
number of electron 692.0000084 magnetization
augmentation part 29.5100314 magnetization
free energy = -0.142862806815E+04 energy without entropy= -0.142867707539E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1422024E-03 (-0.1770383E-03)
number of electron 692.0000084 magnetization
augmentation part 29.5101604 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9093
0.9093
free energy = -0.142862821035E+04 energy without entropy= -0.142867721864E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1182836E-04 (-0.4178329E-05)
number of electron 692.0000084 magnetization
augmentation part 29.5100872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4631
1.0053 1.9209
free energy = -0.142862819853E+04 energy without entropy= -0.142867717444E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2280336E-05 (-0.1989294E-05)
number of electron 692.0000084 magnetization
augmentation part 29.5100872 magnetization
free energy = -0.142862819625E+04 energy without entropy= -0.142867713460E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1524 2 -55.2438 3 -55.2620 4 -57.1733 5 -55.1089
6 -55.3128 7 -55.3279 8 -55.2120 9 -57.2525 10 -57.2728
11 -55.3640 12 -54.4467 13 -54.3283 14 -55.8775 15 -54.3787
16 -54.4966 17 -55.6856 18 -54.2630 19 -54.3667 20 -55.4077
21 -54.4199 22 -54.2564 23 -57.4284 24 -55.5376 25 -55.5341
26 -57.4710 27 -55.4383 28 -55.5443 29 -55.5084 30 -55.3559
31 -57.4045 32 -57.4524 33 -55.3260 34 -54.1337 35 -54.0835
36 -55.4437 37 -53.8909 38 -54.1544 39 -55.5860 40 -54.1503
41 -54.3211 42 -55.2703 43 -54.2828 44 -54.1427 45 -57.3200
46 -55.3453 47 -55.4271 48 -57.3136 49 -55.2951 50 -55.4981
51 -55.2674 52 -55.2125 53 -56.9554 54 -57.5108 55 -55.3828
56 -54.2136 57 -54.3062 58 -55.7127 59 -54.1859 60 -54.2843
61 -55.9914 62 -54.4015 63 -54.5739 64 -55.4178 65 -54.6767
66 -54.5160 67 -57.2321 68 -55.4019 69 -55.4013 70 -57.2930
71 -55.2415 72 -55.3441 73 -55.3942 74 -55.3240 75 -57.3328
76 -57.1755 77 -55.3197 78 -54.1833 79 -54.2374 80 -55.7612
81 -54.1486 82 -54.1987 83 -56.4645 84 -55.0497 85 -55.0424
86 -56.0574 87 -55.1957 88 -54.6328 89 -57.8834 90 -55.6142
91 -55.6202 92 -57.7322 93 -55.4251 94 -55.4534 95 -55.4356
96 -55.4140 97 -57.3618 98 -57.3068 99 -55.4612 100 -54.5574
101 -54.4442 102 -55.8792 103 -54.3273 104 -54.5331 105 -55.4790
106 -53.8065 107 -53.8691 108 -53.6684 109 -53.9945 110 -54.0654
111 -70.2752 112 -70.6309 113 -70.9118 114 -70.8778 115 -70.7018
116 -70.5759 117 -70.6091 118 -70.6998 119 -71.1992 120 -70.8108
121 -77.2678 122 -75.8454 123 -75.8170 124 -75.9540 125 -76.0087
126 -76.8721 127 -76.1020 128 -76.1913 129 -76.1441 130 -76.1551
131 -77.3079 132 -76.1005 133 -75.9489 134 -75.5386 135 -75.7664
136 -77.1979 137 -75.8624 138 -76.0268 139 -76.0163 140 -75.8832
141 -77.1466 142 -76.7028 143 -76.4569 144 -76.0777 145 -75.9976
146 -37.9631 147 -38.1232 148 -37.6289 149 -37.6373 150 -37.7608
151 -37.7745 152 -37.4797 153 -37.5173 154 -37.7583 155 -37.6584
156 -38.4144 157 -38.2222 158 -37.2895 159 -37.4148 160 -36.9698
161 -37.2933 162 -37.3398 163 -37.4333 164 -37.5848 165 -37.4512
166 -38.2966 167 -38.1289 168 -37.2493 169 -37.7277 170 -37.4181
171 -37.4490 172 -37.6339 173 -37.7305 174 -38.0407 175 -37.8665
176 -38.1815 177 -38.2733 178 -37.2776 179 -37.6884 180 -37.3839
181 -37.2105 182 -37.8861 183 -38.1232 184 -38.1978 185 -37.7515
186 -38.3408 187 -38.3751 188 -37.7113 189 -37.7563 190 -37.6085
191 -37.8239 192 -36.9020 193 -37.0633 194 -37.3429 195 -37.5925
196 -39.8473 197 -36.8212
E-fermi : -0.4046 XC(G=0): -7.3466 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9949 2.00000
2 -22.6750 2.00000
3 -22.6636 2.00000
4 -22.6268 2.00000
5 -22.6176 2.00000
6 -22.5754 2.00000
7 -22.5680 2.00000
8 -22.5436 2.00000
9 -22.4724 2.00000
10 -22.4497 2.00000
11 -22.4048 2.00000
12 -22.4025 2.00000
13 -22.3501 2.00000
14 -22.2944 2.00000
15 -22.2274 2.00000
16 -22.1022 2.00000
17 -22.0852 2.00000
18 -21.9874 2.00000
19 -21.9371 2.00000
20 -21.9013 2.00000
21 -21.8806 2.00000
22 -21.8679 2.00000
23 -21.8004 2.00000
24 -21.7420 2.00000
25 -21.5037 2.00000
26 -20.2828 2.00000
27 -19.9548 2.00000
28 -19.8894 2.00000
29 -19.8831 2.00000
30 -19.7773 2.00000
31 -19.7368 2.00000
32 -19.7364 2.00000
33 -19.6971 2.00000
34 -19.6505 2.00000
35 -19.3861 2.00000
36 -18.1726 2.00000
37 -18.1043 2.00000
38 -17.9798 2.00000
39 -17.9330 2.00000
40 -17.7570 2.00000
41 -17.2895 2.00000
42 -17.1343 2.00000
43 -17.1184 2.00000
44 -16.9811 2.00000
45 -16.9079 2.00000
46 -16.8494 2.00000
47 -16.7674 2.00000
48 -16.6906 2.00000
49 -16.5929 2.00000
50 -16.4120 2.00000
51 -16.0278 2.00000
52 -15.9573 2.00000
53 -15.8623 2.00000
54 -15.7567 2.00000
55 -15.6265 2.00000
56 -15.3681 2.00000
57 -15.2818 2.00000
58 -15.2539 2.00000
59 -15.0704 2.00000
60 -15.0127 2.00000
61 -14.9955 2.00000
62 -14.7872 2.00000
63 -14.7571 2.00000
64 -14.7261 2.00000
65 -14.4258 2.00000
66 -14.3408 2.00000
67 -14.2912 2.00000
68 -14.2236 2.00000
69 -14.1990 2.00000
70 -14.1785 2.00000
71 -14.0895 2.00000
72 -14.0309 2.00000
73 -13.9921 2.00000
74 -13.9737 2.00000
75 -13.9298 2.00000
76 -13.8705 2.00000
77 -13.7153 2.00000
78 -13.6553 2.00000
79 -13.4937 2.00000
80 -13.3887 2.00000
81 -13.0471 2.00000
82 -12.9239 2.00000
83 -12.8916 2.00000
84 -12.7867 2.00000
85 -12.6650 2.00000
86 -12.5684 2.00000
87 -12.5497 2.00000
88 -12.5099 2.00000
89 -12.4502 2.00000
90 -12.2900 2.00000
91 -12.1758 2.00000
92 -12.0074 2.00000
93 -11.9697 2.00000
94 -11.7463 2.00000
95 -11.7019 2.00000
96 -11.6250 2.00000
97 -11.4690 2.00000
98 -11.4540 2.00000
99 -11.3292 2.00000
100 -11.2091 2.00000
101 -11.1704 2.00000
102 -11.0734 2.00000
103 -11.0463 2.00000
104 -10.9954 2.00000
105 -10.9788 2.00000
106 -10.9006 2.00000
107 -10.8357 2.00000
108 -10.6943 2.00000
109 -10.6544 2.00000
110 -10.5730 2.00000
111 -10.5512 2.00000
112 -10.5312 2.00000
113 -10.4230 2.00000
114 -10.3805 2.00000
115 -10.3389 2.00000
116 -10.2737 2.00000
117 -10.2675 2.00000
118 -10.2066 2.00000
119 -10.1876 2.00000
120 -10.1088 2.00000
121 -10.0593 2.00000
122 -10.0071 2.00000
123 -9.9220 2.00000
124 -9.8027 2.00000
125 -9.7132 2.00000
126 -9.5755 2.00000
127 -9.4756 2.00000
128 -9.4192 2.00000
129 -9.3291 2.00000
130 -9.2192 2.00000
131 -9.1764 2.00000
132 -9.1186 2.00000
133 -9.0997 2.00000
134 -9.0460 2.00000
135 -8.9516 2.00000
136 -8.8646 2.00000
137 -8.8197 2.00000
138 -8.8018 2.00000
139 -8.7891 2.00000
140 -8.7119 2.00000
141 -8.7010 2.00000
142 -8.4660 2.00000
143 -8.4019 2.00000
144 -8.3537 2.00000
145 -8.2855 2.00000
146 -8.1467 2.00000
147 -8.1088 2.00000
148 -8.0782 2.00000
149 -8.0171 2.00000
150 -7.9028 2.00000
151 -7.8668 2.00000
152 -7.8476 2.00000
153 -7.8004 2.00000
154 -7.7840 2.00000
155 -7.7127 2.00000
156 -7.6716 2.00000
157 -7.6269 2.00000
158 -7.5752 2.00000
159 -7.5309 2.00000
160 -7.4255 2.00000
161 -7.3950 2.00000
162 -7.3460 2.00000
163 -7.3010 2.00000
164 -7.2176 2.00000
165 -7.1939 2.00000
166 -7.1585 2.00000
167 -7.1435 2.00000
168 -7.1228 2.00000
169 -7.1193 2.00000
170 -7.1042 2.00000
171 -7.0546 2.00000
172 -7.0326 2.00000
173 -7.0201 2.00000
174 -7.0038 2.00000
175 -6.9642 2.00000
176 -6.9371 2.00000
177 -6.9121 2.00000
178 -6.8893 2.00000
179 -6.8547 2.00000
180 -6.8242 2.00000
181 -6.8163 2.00000
182 -6.7981 2.00000
183 -6.7496 2.00000
184 -6.7420 2.00000
185 -6.6916 2.00000
186 -6.6855 2.00000
187 -6.6618 2.00000
188 -6.6384 2.00000
189 -6.5909 2.00000
190 -6.5702 2.00000
191 -6.5236 2.00000
192 -6.4803 2.00000
193 -6.4617 2.00000
194 -6.4413 2.00000
195 -6.3977 2.00000
196 -6.3842 2.00000
197 -6.3791 2.00000
198 -6.3578 2.00000
199 -6.3372 2.00000
200 -6.2948 2.00000
201 -6.2699 2.00000
202 -6.2269 2.00000
203 -6.1956 2.00000
204 -6.1802 2.00000
205 -6.1459 2.00000
206 -6.1258 2.00000
207 -6.1066 2.00000
208 -6.1015 2.00000
209 -6.0520 2.00000
210 -6.0251 2.00000
211 -6.0037 2.00000
212 -5.9957 2.00000
213 -5.9521 2.00000
214 -5.9450 2.00000
215 -5.9184 2.00000
216 -5.9081 2.00000
217 -5.8923 2.00000
218 -5.8693 2.00000
219 -5.8513 2.00000
220 -5.8299 2.00000
221 -5.7985 2.00000
222 -5.7709 2.00000
223 -5.7551 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.14112 122.64370 -2881.15174 -161.40184 2273.23316 1142.86988
Hartree 6022.85174 9693.46098 6571.95432 -296.19421 1164.29002 219.42646
E(xc) -2772.70455 -2774.44783 -2771.95692 1.04492 5.79538 4.94413
Local -10844.86559-18538.36162-12375.17570 485.43446 -3366.00046 -1281.72335
n-local -1259.75267 -1258.77254 -1258.14916 -8.23991 0.15571 -5.22266
augment 137.11548 139.31932 140.84084 -0.37973 2.27424 0.23395
Kinetic 11613.55323 11704.04936 11659.24999 -18.14629 -81.18553 -76.18234
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1291037 -16.2942321 -18.5740008 2.1173960 -1.4374792 4.3460648
in kB -13.1278822 -10.6268398 -12.1136688 1.3809321 -0.9375012 2.8344345
external PRESSURE = -11.9561303 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.336E+02 -.271E+02 0.655E+02 0.351E+02 0.295E+02 -.707E+02 -.151E+01 -.249E+01 0.515E+01 0.189E-03 0.453E-05 0.229E-03
-.411E+02 -.184E+02 0.146E+02 0.468E+02 0.194E+02 -.156E+02 -.576E+01 -.108E+01 0.102E+01 -.289E-03 -.261E-04 0.104E-03
-.406E+02 0.220E+02 0.639E+02 0.429E+02 -.234E+02 -.692E+02 -.230E+01 0.137E+01 0.526E+01 0.240E-03 0.518E-04 -.803E-04
0.239E+02 -.182E+02 -.572E+02 -.263E+02 0.196E+02 0.625E+02 0.239E+01 -.140E+01 -.522E+01 0.376E-05 0.114E-03 0.315E-04
0.228E+02 0.500E+02 0.553E+02 -.229E+02 -.550E+02 -.583E+02 0.532E-01 0.503E+01 0.300E+01 -.296E-03 -.260E-03 -.122E-03
0.379E+02 0.217E+02 0.618E+02 -.414E+02 -.223E+02 -.665E+02 0.350E+01 0.621E+00 0.465E+01 -.325E-03 -.361E-03 -.217E-03
-.167E+00 -.464E+02 -.374E+02 0.622E-01 0.515E+02 0.403E+02 0.110E+00 -.507E+01 -.294E+01 -.102E-03 -.516E-05 0.301E-03
-.274E+02 -.342E+02 -.468E+02 0.307E+02 0.347E+02 0.516E+02 -.332E+01 -.488E+00 -.479E+01 0.217E-05 -.217E-04 0.350E-03
0.380E+02 -.162E+02 -.445E+02 -.400E+02 0.176E+02 0.498E+02 0.203E+01 -.140E+01 -.536E+01 -.299E-03 0.173E-03 0.143E-03
0.442E+02 -.296E+02 -.177E+02 -.490E+02 0.327E+02 0.182E+02 0.481E+01 -.312E+01 -.468E+00 -.134E-03 0.132E-03 -.170E-03
-.138E+02 0.260E+02 0.250E+02 0.160E+02 -.275E+02 -.301E+02 -.218E+01 0.153E+01 0.509E+01 0.578E-04 -.956E-04 -.310E-03
-.395E+02 0.363E+02 0.211E+02 0.445E+02 -.392E+02 -.216E+02 -.494E+01 0.293E+01 0.506E+00 0.725E-04 -.115E-03 -.257E-03
0.554E+02 0.292E+01 0.318E+02 -.610E+02 -.479E+01 -.362E+02 0.554E+01 0.186E+01 0.435E+01 -.114E-03 -.397E-04 -.231E-03
0.102E+02 -.182E+02 0.170E+02 -.131E+02 0.200E+02 -.218E+02 0.294E+01 -.180E+01 0.484E+01 -.190E-03 0.244E-04 -.379E-03
-----------------------------------------------------------------------------------------------
0.101E+02 0.423E+01 0.597E+02 0.604E-12 0.700E-12 -.156E-12 -.101E+02 -.426E+01 -.597E+02 -.402E-02 -.885E-02 -.145E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61483 5.98273 11.94057 -0.001750 -0.001990 -0.003496
0.30476 6.68478 12.54475 0.000148 -0.004574 0.004481
0.39513 7.95713 11.96194 0.000272 -0.002526 0.003277
12.78924 8.06922 10.92679 0.002218 0.005366 -0.001442
1.31667 8.90187 12.39880 0.002263 0.003272 0.002424
2.12188 8.49056 13.45483 0.004839 0.005657 0.001395
2.04251 7.21043 0.48345 0.004404 0.000394 0.005233
1.13809 6.25578 0.03432 0.001572 0.001842 0.007015
2.88399 7.18487 1.70740 -0.001001 0.006892 -0.000998
3.01153 9.32379 0.76095 0.001366 0.000196 0.004590
3.64899 9.08415 3.13359 -0.002917 -0.002096 -0.011369
4.58804 10.10451 3.27285 0.001328 0.002584 -0.000800
4.67997 10.81636 4.47054 0.002950 0.000853 0.000746
3.82744 10.48533 5.52189 -0.003923 -0.002158 0.003837
2.89275 9.45025 5.38981 -0.003279 0.004989 0.007587
2.80298 8.75042 4.20049 0.002086 0.012827 0.012548
4.47570 12.28099 7.05004 0.003309 0.008709 -0.004066
5.86374 12.38341 7.08591 0.005781 0.000752 0.004181
6.44320 0.03772 7.67079 0.004243 -0.001683 -0.003146
5.63068 1.04079 8.20154 -0.005666 -0.006801 -0.002160
4.23828 0.94614 8.12080 -0.004445 0.001005 -0.002903
3.66613 13.29913 7.54088 0.001378 0.002790 0.006133
7.17075 2.05927 9.91488 -0.000039 0.000967 0.004839
7.29354 3.43128 10.47945 0.001450 -0.003562 -0.002901
6.34575 4.24869 9.85571 0.002645 -0.001004 -0.003015
5.66442 3.45119 8.81374 0.002846 0.010880 0.002468
6.14990 5.58357 10.19603 0.008048 -0.003462 0.003736
7.02080 6.06604 11.16494 0.007327 0.015290 0.005944
7.98973 5.25640 11.76306 0.003018 0.008640 0.007879
8.15025 3.90816 11.46511 -0.002694 0.011451 0.005694
8.84658 6.10958 12.61439 -0.001892 -0.005232 -0.002926
7.22223 7.46108 11.64071 -0.001311 -0.004330 -0.006658
9.27737 8.56587 12.60774 0.002349 0.003670 0.001233
10.26265 8.50807 0.06192 0.000219 0.002047 0.000791
11.25324 9.47996 0.10806 0.008251 0.006117 0.000818
11.23958 10.53323 12.73508 -0.001945 0.003455 0.001907
10.22125 10.63601 11.78794 0.012644 0.002237 -0.006393
9.24246 9.65042 11.71666 0.006090 0.005465 -0.006451
12.58487 11.97411 0.46233 -0.003887 -0.003710 0.003258
0.45201 12.10357 0.84375 0.007194 0.000243 -0.010490
0.76603 12.50191 2.14845 0.010316 0.001048 0.006086
13.20314 12.80389 3.03621 -0.006565 0.002704 0.000853
11.87050 12.78035 2.60124 0.007646 0.000308 -0.008326
11.55574 12.35141 1.32753 0.009660 0.008345 0.009935
12.54498 12.32540 5.32936 0.002973 0.000913 -0.005899
12.60354 13.03728 6.61063 -0.004535 0.001757 0.001768
0.19149 0.48096 6.54692 -0.002113 0.002048 0.009958
0.67456 0.53244 5.12290 -0.000126 -0.003209 -0.009055
0.61343 1.16784 7.68230 0.009509 0.004893 0.002402
13.31400 0.96522 8.83135 0.001202 0.000381 -0.005049
12.14741 0.20619 8.80567 -0.005120 -0.004882 -0.008649
11.77895 12.89840 7.71493 -0.004893 -0.002967 0.002554
11.45272 0.31045 10.10039 0.003749 0.006249 0.011869
0.04519 1.49000 10.24606 0.007161 -0.000399 -0.000284
11.91653 1.47305 12.26065 0.002412 -0.002061 -0.011027
10.56577 1.48648 12.65593 -0.000104 0.004070 -0.002028
10.19685 1.93468 0.38531 0.005123 -0.001558 0.008546
11.16734 2.39959 1.27477 -0.008433 0.000932 -0.000819
12.51366 2.36132 0.90394 -0.005275 -0.001104 0.012965
12.88990 1.88947 13.18774 -0.008095 0.005113 0.006135
9.77451 3.39175 3.04338 -0.002282 -0.000895 -0.006513
8.81674 4.03771 2.25374 -0.006986 0.004407 -0.007321
7.75638 4.71795 2.86080 0.003795 -0.002860 0.000820
7.64156 4.75540 4.24924 -0.001587 -0.000611 -0.007268
8.59489 4.09165 5.03491 -0.001330 0.001538 0.003880
9.64953 3.41007 4.44081 -0.001302 0.001950 -0.006001
5.41026 5.37165 5.42946 -0.002267 0.006825 0.005346
5.13272 6.51166 6.37907 -0.002724 -0.010366 -0.012335
6.24068 7.36744 6.37017 -0.000621 -0.005490 -0.008104
7.18553 6.88065 5.34154 -0.000325 0.006501 0.005141
6.38375 8.44896 7.23633 -0.004099 -0.005229 -0.005307
5.31316 8.65436 8.09476 -0.001272 0.002741 -0.002697
4.16083 7.86643 8.05597 -0.004773 0.003693 0.006402
4.03845 6.76245 7.20837 0.005502 0.002032 -0.004335
3.15961 8.48673 8.97189 0.002587 0.002911 0.000921
5.11330 9.75468 9.06801 -0.000583 0.001469 0.000323
3.05235 10.77781 10.04849 -0.006929 -0.005823 -0.003515
1.68810 10.93365 9.77964 -0.005225 -0.004938 -0.006608
1.02011 12.10331 10.13394 -0.003943 -0.005188 -0.002677
1.72499 13.18169 10.67638 -0.001874 -0.006282 -0.002431
3.05528 12.98276 11.06092 -0.002781 0.002062 0.001539
3.71165 11.78579 10.77388 -0.001106 -0.000627 -0.000176
1.50817 3.62909 10.08012 -0.005445 -0.000479 -0.008820
0.10354 3.06509 10.24697 -0.008405 -0.001893 0.019197
12.57470 3.59693 9.26546 0.001731 0.004172 -0.008124
12.96879 4.30733 8.18274 -0.008537 -0.001528 -0.003200
0.90582 4.52501 7.89519 0.015013 -0.004630 -0.004583
1.86683 4.17267 8.77932 0.000738 0.002775 -0.014607
11.08468 5.87909 7.97644 0.004728 -0.000784 0.009782
10.87391 7.00104 7.05638 -0.002710 -0.000803 -0.001195
11.51354 6.70997 5.84265 0.002091 -0.006074 -0.000145
12.29790 5.46366 6.03068 -0.002079 -0.007378 0.010655
11.38513 7.53126 4.72508 -0.000538 0.002130 -0.006104
10.62850 8.67906 4.93719 -0.002917 0.002752 0.003320
10.10841 9.01585 6.18873 -0.003710 0.001067 0.000763
10.19000 8.18423 7.29344 -0.001021 0.001370 0.004116
9.32937 10.26226 6.06018 0.005403 -0.006865 -0.008890
10.09440 9.65937 3.95529 0.004987 -0.000784 -0.001538
8.61168 11.68960 4.17277 -0.008789 0.007181 -0.008221
7.82262 11.57934 3.02336 -0.003204 0.007297 0.001872
7.03503 12.65362 2.60634 0.008394 -0.008112 0.003195
7.03904 0.37099 3.35195 0.002602 -0.002761 -0.008512
7.87176 0.49365 4.47013 -0.003945 0.004587 -0.003914
8.65850 12.90116 4.87516 0.002291 0.003332 0.005546
5.59155 1.73025 1.95224 0.007598 -0.006911 0.010391
4.40683 2.46366 2.06456 0.011676 -0.000149 0.006843
3.75576 2.87223 0.90376 0.003223 -0.005424 0.000592
4.26817 2.54439 13.18284 -0.000420 -0.005075 -0.003569
5.45019 1.80849 13.09480 -0.007524 -0.000748 0.001982
6.13145 1.40698 0.70543 -0.012155 0.012902 -0.006931
12.07770 6.87290 11.02068 -0.001338 -0.012806 0.002019
3.38418 8.50378 1.86194 0.002070 -0.001092 -0.009150
6.18795 2.14858 8.89464 0.006885 -0.001733 0.000439
8.41780 7.44796 12.40358 -0.003569 -0.003505 0.000060
13.37980 13.01961 4.43481 0.002301 -0.003503 -0.002053
12.27659 1.05621 10.94436 -0.010403 -0.011424 -0.012279
6.72076 5.62838 4.91968 -0.010352 -0.003364 0.000619
3.75778 9.65695 9.50733 -0.001408 -0.000566 -0.000934
12.04798 5.03904 7.38118 -0.000902 0.005211 -0.009223
9.30278 10.57078 4.69601 -0.004161 0.005682 0.008025
3.79571 11.10797 6.74493 -0.003381 -0.008678 -0.005606
12.19313 4.85904 12.18311 -0.000347 -0.003088 0.000221
12.54602 8.97412 10.14094 -0.000502 -0.001026 -0.002724
3.07722 6.25749 2.47861 0.001796 0.003175 0.006874
3.32175 10.49574 0.61661 0.002237 -0.000420 0.000283
12.26758 11.47869 12.74270 0.002729 -0.002818 -0.006187
7.74182 1.04176 10.26736 -0.005338 0.000014 0.002115
4.81973 3.82910 8.01311 0.002343 -0.001253 -0.001749
9.76243 5.74666 13.33523 -0.003083 0.002231 0.000575
6.52027 8.43561 11.41589 0.000398 0.001981 -0.002954
10.91950 2.77811 2.58673 0.002064 0.001074 -0.013827
11.93016 11.29520 5.08750 0.000017 0.002391 -0.002884
1.51038 1.26206 4.62204 0.002724 -0.000251 -0.001606
10.34467 13.31403 10.35113 0.001235 0.003010 -0.004334
2.28436 3.68955 11.04000 0.016112 -0.005481 0.010244
1.22683 1.00045 10.88537 -0.002345 -0.002109 0.001804
4.71236 4.42229 5.13984 -0.002731 0.001138 -0.003244
8.18006 7.44232 4.90321 -0.003497 -0.002741 -0.000949
2.02478 8.08009 9.19274 -0.006692 0.001836 0.000844
5.92315 10.59896 9.40355 -0.005118 -0.001374 -0.001546
6.22071 1.44847 3.15243 -0.003479 0.003018 -0.004506
10.53781 5.67875 9.05979 0.001619 0.001619 -0.000391
13.04040 4.89358 5.25082 -0.000771 -0.001619 0.001826
8.77343 10.88239 6.96330 -0.001674 0.003656 0.007994
10.23807 9.67585 2.74758 -0.001083 -0.005582 0.004899
1.36146 9.90751 11.98620 0.003156 0.001586 -0.001362
1.03882 5.27238 0.49443 -0.000896 -0.004401 0.000444
5.22434 10.37204 2.43183 -0.005816 -0.003592 0.000669
5.39375 11.63316 4.56351 -0.003493 -0.005939 0.004504
2.21625 9.23614 6.21768 -0.000787 0.000534 0.002371
2.05733 7.96388 4.08691 -0.000500 0.002764 -0.000394
6.50850 11.58049 6.73557 -0.001089 0.002835 0.001992
7.52695 0.09430 7.76239 -0.006841 0.001898 0.004846
3.61245 1.72468 8.55121 0.006742 -0.000511 0.002626
2.58882 13.15474 7.52943 0.000519 0.004800 0.003282
5.39759 6.20484 9.71318 -0.000835 0.009684 -0.006470
8.92074 3.29826 11.93598 0.004864 -0.009699 0.004867
10.27065 7.69986 0.78542 -0.000484 0.005453 -0.002882
12.01471 9.43605 0.88536 -0.003526 0.000106 -0.003646
10.19141 11.48517 11.10792 -0.003341 -0.005762 -0.007244
8.45495 9.73734 10.96903 0.002578 -0.002598 -0.001296
1.25149 11.84194 0.15068 0.002799 0.000136 -0.000900
1.80732 12.53355 2.47056 0.000727 0.001271 0.005699
11.07038 13.07434 3.28031 0.006969 -0.001626 -0.004025
10.51691 12.28301 1.00754 0.006424 0.000721 -0.007747
1.48069 1.82601 7.65196 -0.003914 -0.006406 0.001715
10.91272 12.23521 7.74418 -0.005434 -0.004792 0.001882
9.80057 1.11267 11.97813 -0.003091 0.002274 -0.002971
9.14735 1.89662 0.67701 0.010440 0.004435 0.002302
13.27060 2.67805 1.62328 0.000700 -0.002108 -0.000288
0.47814 1.84758 12.93781 0.004852 -0.000572 -0.008898
8.93392 4.07752 1.17382 0.000633 -0.002297 0.008843
7.03221 5.25526 2.24611 0.004344 -0.008084 0.002168
8.51795 4.13333 6.12367 -0.008602 0.005893 0.003637
10.40762 2.90390 5.04052 -0.007247 0.006383 0.009225
7.25573 9.10256 7.24490 -0.002093 -0.000351 0.001465
3.14525 6.14223 7.18919 -0.007163 -0.001679 0.002686
1.11207 10.13405 9.32087 -0.000325 -0.001339 0.001699
13.42163 12.12895 9.97126 0.001059 -0.002418 0.003482
3.58585 0.31361 11.57555 0.001882 -0.001232 0.003209
4.75197 11.66707 11.06361 0.004855 -0.006012 -0.000228
13.25224 3.36910 11.25899 0.007208 -0.005459 -0.007534
11.51860 3.43565 9.47661 -0.005228 -0.000810 0.002904
1.17502 5.00374 6.95314 -0.006592 -0.004614 0.001360
2.91948 4.38262 8.59292 -0.003176 -0.004825 -0.004950
11.81340 7.27846 3.75494 0.007160 -0.011342 -0.006650
9.74165 8.43274 8.25546 -0.005481 0.002046 0.007929
7.80088 10.64054 2.47001 -0.003395 0.007345 0.006366
6.38489 12.54018 1.73996 0.005118 0.000181 0.005507
7.85749 1.43115 5.02261 0.005215 -0.005619 -0.000666
9.28508 12.99444 5.75979 -0.001815 -0.001147 0.003956
4.02959 2.71799 3.05586 0.000468 0.003712 0.010632
2.83967 3.45928 0.98770 0.002573 -0.000145 0.000777
5.86089 1.52777 12.12466 -0.007969 -0.001550 -0.002376
7.06666 0.85489 0.62154 -0.004649 -0.000442 0.001474
11.29934 6.61676 10.40452 -0.001264 0.000299 -0.002178
3.74149 2.86591 12.28620 0.002474 -0.003618 0.001772
-----------------------------------------------------------------------------------
total drift: -0.028344 -0.033114 0.058427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6281962462 eV
energy without entropy= -1428.6771345951 energy(sigma->0) = -1428.64450903
d Force = 0.3828128E-03[ 0.238E-03, 0.527E-03] d Energy = 0.3906920E-03-0.788E-05
d Force =-0.8152024E+00[-0.815E+00,-0.815E+00] d Ewald =-0.8152022E+00-0.140E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000391 1 .order -0.000383 -0.000527 -0.000238
(g-gl).g = 0.152E-02 g.g = 0.210E-02 gl.gl = 0.238E-02
g(Force) = 0.210E-02 g(Stress)= 0.000E+00 ortho = 0.252E-03
gamma = 0.63872
trial = 0.23369
opt step = 0.42624 (harmonic = 0.42624) maximal distance =0.00139840
next E = -1428.628287 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3505072E-04 (-0.5205754E-02)
number of electron 692.0000083 magnetization
augmentation part 29.5107419 magnetization
free energy = -0.142862823358E+04 energy without entropy= -0.142867706452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.9201217E-04 (-0.1153377E-03)
number of electron 692.0000083 magnetization
augmentation part 29.5108580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
0.9583
free energy = -0.142862832559E+04 energy without entropy= -0.142867715721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.7163355E-05 (-0.2738952E-05)
number of electron 692.0000083 magnetization
augmentation part 29.5108580 magnetization
free energy = -0.142862831843E+04 energy without entropy= -0.142867710396E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1525 2 -55.2439 3 -55.2620 4 -57.1732 5 -55.1089
6 -55.3123 7 -55.3276 8 -55.2122 9 -57.2531 10 -57.2731
11 -55.3654 12 -54.4475 13 -54.3295 14 -55.8783 15 -54.3801
16 -54.4976 17 -55.6858 18 -54.2631 19 -54.3667 20 -55.4077
21 -54.4200 22 -54.2565 23 -57.4282 24 -55.5380 25 -55.5344
26 -57.4708 27 -55.4385 28 -55.5445 29 -55.5087 30 -55.3562
31 -57.4041 32 -57.4521 33 -55.3254 34 -54.1333 35 -54.0833
36 -55.4437 37 -53.8909 38 -54.1540 39 -55.5858 40 -54.1502
41 -54.3211 42 -55.2698 43 -54.2820 44 -54.1418 45 -57.3197
46 -55.3448 47 -55.4265 48 -57.3136 49 -55.2945 50 -55.4975
51 -55.2670 52 -55.2122 53 -56.9553 54 -57.5108 55 -55.3824
56 -54.2134 57 -54.3061 58 -55.7129 59 -54.1854 60 -54.2839
61 -55.9914 62 -54.4011 63 -54.5735 64 -55.4167 65 -54.6758
66 -54.5152 67 -57.2323 68 -55.4021 69 -55.4017 70 -57.2928
71 -55.2415 72 -55.3440 73 -55.3946 74 -55.3247 75 -57.3339
76 -57.1754 77 -55.3202 78 -54.1841 79 -54.2383 80 -55.7618
81 -54.1488 82 -54.1987 83 -56.4657 84 -55.0490 85 -55.0422
86 -56.0578 87 -55.1951 88 -54.6331 89 -57.8840 90 -55.6136
91 -55.6195 92 -57.7326 93 -55.4247 94 -55.4535 95 -55.4358
96 -55.4139 97 -57.3618 98 -57.3056 99 -55.4603 100 -54.5566
101 -54.4434 102 -55.8793 103 -54.3271 104 -54.5327 105 -55.4787
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.11541 122.73557 -2880.59743 -160.89225 2273.30504 1143.29130
Hartree 6022.99947 9693.64742 6572.26709 -295.92932 1164.31780 219.55585
E(xc) -2772.71760 -2774.46018 -2771.96760 1.04565 5.79534 4.94541
Local -10845.03468-18538.63507-12375.98123 484.70734 -3366.08344 -1282.21839
n-local -1259.77783 -1258.79724 -1258.18210 -8.24101 0.15500 -5.23128
augment 137.11700 139.32140 140.84378 -0.38095 2.27374 0.23326
Kinetic 11613.64215 11704.12631 11659.31511 -18.16664 -81.17911 -76.21938
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0725080 -16.2474076 -18.4880040 2.1428180 -1.4156306 4.3567713
in kB -13.0909714 -10.5963016 -12.0575830 1.3975119 -0.9232518 2.8414171
external PRESSURE = -11.9149520 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.652E+02 0.124E+02 -.879E+01 -.708E+02 -.126E+02 0.103E+02 0.557E+01 0.231E+00 -.153E+01 -.281E-03 -.434E-03 0.255E-03
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-----------------------------------------------------------------------------------------------
0.102E+02 0.419E+01 0.596E+02 0.538E-12 -.171E-12 -.146E-12 -.102E+02 -.423E+01 -.596E+02 0.148E-01 0.159E-01 0.782E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61496 5.98256 11.94076 0.000983 0.007926 -0.006224
0.30484 6.68476 12.54490 0.002016 -0.009113 0.008792
0.39522 7.95699 11.96205 0.002036 0.002924 0.002778
12.78940 8.06917 10.92682 0.000932 -0.006810 0.005514
1.31674 8.90189 12.39889 0.000021 -0.002103 0.002374
2.12179 8.49056 13.45495 0.008156 0.006373 0.005866
2.04238 7.21042 0.48374 0.007452 0.003843 0.008071
1.13810 6.25571 0.03465 -0.001385 0.007008 0.002050
2.88400 7.18502 1.70775 -0.005934 0.001752 -0.005281
3.01162 9.32382 0.76113 -0.002783 0.000842 -0.003525
3.64901 9.08448 3.13373 -0.011440 -0.010351 -0.011296
4.58800 10.10471 3.27310 0.003836 0.001237 -0.009160
4.67990 10.81650 4.47063 0.008518 0.007135 0.003684
3.82745 10.48550 5.52184 -0.004342 0.004726 0.015303
2.89269 9.45062 5.38979 -0.010486 0.003322 0.017237
2.80279 8.75074 4.20068 0.005699 0.011939 0.002098
4.47582 12.28115 7.05014 0.006141 0.013928 -0.000774
5.86396 12.38360 7.08616 -0.000659 -0.002621 0.001554
6.44335 0.03785 7.67095 0.000890 -0.000009 -0.002278
5.63079 1.04091 8.20164 -0.004472 -0.006523 -0.001391
4.23841 0.94632 8.12096 -0.003997 0.000076 -0.003227
3.66626 13.29935 7.54113 -0.000638 -0.001799 0.003480
7.17062 2.05932 9.91526 0.001131 -0.002089 0.004498
7.29350 3.43138 10.47971 0.001097 -0.005522 -0.002581
6.34589 4.24878 9.85574 0.004582 -0.000164 -0.001204
5.66464 3.45132 8.81379 0.000627 0.009220 -0.001783
6.15022 5.58375 10.19590 0.004927 -0.002989 -0.000998
7.02103 6.06627 11.16473 0.010501 0.012001 0.008147
7.98982 5.25651 11.76312 0.001842 0.010417 0.006918
8.15017 3.90824 11.46546 -0.003689 0.010328 0.003872
8.84673 6.10965 12.61433 -0.001246 -0.000186 -0.001473
7.22255 7.46121 11.64029 0.003419 0.000631 -0.004531
9.27759 8.56601 12.60768 0.000239 0.004982 -0.002588
10.26263 8.50824 0.06194 0.002976 0.003342 0.003156
11.25336 9.48004 0.10820 0.003707 0.007020 -0.003221
11.23984 10.53321 12.73513 -0.003342 0.002355 -0.000660
10.22174 10.63598 11.78767 0.012305 -0.001298 -0.002968
9.24286 9.65047 11.71641 0.008773 0.003975 -0.005190
12.58512 11.97405 0.46228 -0.007787 -0.000514 0.007960
0.45214 12.10362 0.84386 0.014681 -0.004696 -0.021300
0.76615 12.50183 2.14845 0.015425 0.003855 0.016472
13.20331 12.80385 3.03633 -0.010337 0.002421 -0.006659
11.87060 12.78046 2.60111 0.015275 -0.000675 -0.008279
11.55587 12.35154 1.32742 0.018142 0.007316 0.008303
12.54505 12.32540 5.32925 0.000564 0.000358 -0.001583
12.60356 13.03729 6.61060 -0.008376 -0.000773 0.002714
0.19150 0.48088 6.54692 -0.001344 0.002825 0.013282
0.67465 0.53234 5.12292 0.001457 -0.001202 -0.006147
0.61346 1.16764 7.68247 0.013208 0.006679 -0.003920
13.31399 0.96514 8.83138 -0.000647 -0.001334 -0.001931
12.14728 0.20620 8.80567 -0.004848 -0.006000 -0.010604
11.77878 12.89838 7.71491 0.000941 0.001465 0.001991
11.45260 0.31056 10.10042 0.002312 0.003259 0.005736
0.04523 1.48986 10.24616 0.002716 -0.000876 -0.004819
11.91644 1.47310 12.26043 -0.002469 0.000167 -0.001823
10.56553 1.48668 12.65587 0.011457 0.005962 -0.002467
10.19668 1.93487 0.38528 0.003166 -0.002904 0.002381
11.16704 2.39973 1.27462 0.000284 0.002696 0.001183
12.51349 2.36140 0.90395 -0.008630 -0.002914 0.006702
12.88983 1.88952 13.18772 -0.013067 0.003312 0.003500
9.77445 3.39186 3.04322 -0.012531 0.005208 -0.010282
8.81646 4.03784 2.25339 -0.002206 -0.001185 0.013743
7.75610 4.71790 2.86062 0.003273 -0.002637 -0.002039
7.64118 4.75554 4.24901 0.011264 -0.011006 -0.005030
8.59472 4.09176 5.03478 -0.003557 0.003111 -0.003240
9.64948 3.41019 4.44069 -0.005743 0.004988 -0.006631
5.41008 5.37155 5.42931 0.004574 0.010708 0.004231
5.13264 6.51153 6.37889 -0.006101 -0.009451 -0.010189
6.24061 7.36734 6.36999 -0.002172 -0.004462 -0.006967
7.18543 6.88066 5.34151 -0.000404 -0.000742 0.000007
6.38363 8.44891 7.23611 -0.009372 -0.006989 -0.004522
5.31289 8.65428 8.09446 0.002320 0.006910 -0.002076
4.16063 7.86640 8.05579 -0.007169 -0.003479 0.001768
4.03827 6.76225 7.20820 0.010363 0.006405 -0.003876
3.15936 8.48657 8.97170 0.012004 0.006416 -0.000902
5.11304 9.75470 9.06776 -0.004547 -0.007279 -0.004930
3.05210 10.77763 10.04825 -0.002375 -0.007128 -0.003405
1.68797 10.93344 9.77944 -0.011155 -0.001746 -0.006471
1.01989 12.10310 10.13383 -0.004023 -0.006829 -0.002951
1.72478 13.18143 10.67629 -0.000018 -0.006609 -0.001356
3.05514 12.98251 11.06077 -0.001610 0.002095 0.001960
3.71151 11.78552 10.77366 -0.001769 0.002948 0.001057
1.50846 3.62883 10.08008 -0.018913 -0.002029 -0.042296
0.10351 3.06480 10.24705 -0.000668 0.004583 0.011283
12.57482 3.59707 9.26535 -0.008477 -0.007824 0.008444
12.96883 4.30719 8.18276 -0.009132 0.004000 -0.009974
0.90580 4.52480 7.89509 0.017729 -0.003023 -0.010335
1.86715 4.17242 8.77863 -0.021271 -0.007596 0.005680
11.08466 5.87891 7.97665 0.004000 0.005352 0.003418
10.87393 7.00095 7.05650 -0.004384 0.001125 -0.000029
11.51351 6.70983 5.84275 0.001345 -0.003586 -0.002348
12.29788 5.46334 6.03083 -0.012880 0.005430 0.013271
11.38504 7.53128 4.72508 0.000805 -0.004660 0.001581
10.62843 8.67894 4.93728 -0.004506 0.004165 0.007033
10.10836 9.01580 6.18890 -0.003179 0.000788 0.001341
10.18997 8.18426 7.29366 0.004034 -0.004631 -0.000934
9.32936 10.26223 6.06051 0.008644 -0.009077 -0.028447
10.09438 9.65906 3.95547 -0.001247 0.009541 -0.006384
8.61159 11.68946 4.17280 -0.008834 0.015475 -0.004742
7.82258 11.57937 3.02347 -0.007252 0.009309 -0.002245
7.03495 12.65356 2.60617 0.020968 0.002124 0.024579
7.03917 0.37111 3.35189 0.005563 -0.010114 -0.008444
7.87180 0.49380 4.47027 -0.004890 -0.002154 -0.010173
8.65841 12.90119 4.87519 0.005036 0.001079 0.008777
5.59176 1.73021 1.95242 -0.000129 -0.001332 -0.003298
4.40699 2.46381 2.06450 0.015736 -0.002524 0.021500
3.75576 2.87228 0.90384 -0.002777 -0.001621 0.006090
4.26789 2.54426 13.18311 0.003243 -0.008268 -0.009538
5.44990 1.80828 13.09478 -0.014539 0.003444 0.011207
6.13125 1.40694 0.70523 -0.008101 0.009288 0.003851
12.07780 6.87267 11.02089 -0.000274 -0.007637 -0.000404
3.38414 8.50383 1.86199 0.007613 0.005237 0.002270
6.18810 2.14862 8.89474 0.006809 0.002407 0.002389
8.41804 7.44815 12.40347 -0.006929 -0.009095 -0.002201
13.37989 13.01962 4.43485 0.002900 -0.004354 -0.004480
12.27644 1.05614 10.94422 -0.007497 -0.007554 -0.005317
6.72062 5.62830 4.91930 -0.018901 0.007506 0.008986
3.75753 9.65680 9.50703 -0.002134 0.002550 0.001350
12.04788 5.03899 7.38123 0.003754 -0.001517 -0.003357
9.30263 10.57080 4.69600 0.002829 -0.006129 0.018004
3.79583 11.10827 6.74509 -0.005217 -0.014984 -0.012486
12.19338 4.85898 12.18330 -0.002838 -0.012161 0.002780
12.54606 8.97389 10.14099 -0.001010 0.004573 -0.007284
3.07711 6.25759 2.47898 0.002016 0.006419 0.007321
3.32189 10.49576 0.61652 0.002808 -0.003313 0.002183
12.26789 11.47855 12.74276 0.004299 -0.002179 -0.007394
7.74148 1.04171 10.26794 -0.007447 0.002367 0.003063
4.82006 3.82923 8.01296 0.004816 -0.001492 0.000249
9.76262 5.74682 13.33516 -0.003317 0.001641 -0.000067
6.52090 8.43591 11.41518 0.000528 0.001878 -0.005112
10.91921 2.77835 2.58645 0.006654 -0.000441 -0.011241
11.93016 11.29523 5.08737 0.000767 0.002854 -0.003262
1.51060 1.26197 4.62226 0.002664 -0.001323 -0.002118
10.34450 13.31419 10.35106 -0.000335 0.003543 -0.003282
2.28474 3.68899 11.03930 0.032483 -0.005142 0.030475
1.22662 1.00016 10.88546 -0.000374 -0.003044 0.003554
4.71230 4.42221 5.13973 -0.007151 -0.003390 -0.004462
8.18008 7.44214 4.90327 -0.002108 -0.001358 -0.000606
2.02470 8.07991 9.19260 -0.014447 -0.001325 0.001993
5.92286 10.59888 9.40320 -0.000731 0.005543 0.000202
6.22116 1.44865 3.15227 -0.004493 0.005182 -0.003205
10.53773 5.67868 9.05994 0.001623 0.000223 0.001219
13.04019 4.89340 5.25097 0.006524 -0.009170 -0.005029
8.77345 10.88233 6.96336 -0.006099 0.008752 0.017589
10.23791 9.67563 2.74768 -0.000486 -0.008266 0.007430
1.36154 9.90741 11.98617 0.003354 0.003661 -0.001866
1.03883 5.27244 0.49475 -0.001519 -0.007699 0.001935
5.22437 10.37207 2.43209 -0.005452 -0.002921 0.000725
5.39385 11.63323 4.56373 -0.005091 -0.007549 0.004075
2.21612 9.23641 6.21782 0.002744 0.002534 -0.001630
2.05714 7.96419 4.08694 -0.000135 0.003679 0.000553
6.50862 11.58066 6.73579 -0.000023 0.002113 0.001831
7.52696 0.09450 7.76251 -0.002208 0.002156 0.005549
3.61266 1.72488 8.55131 0.005614 0.000971 0.003709
2.58886 13.15489 7.52957 0.003436 0.005556 0.003807
5.39806 6.20506 9.71271 0.000653 0.008771 -0.005244
8.92056 3.29828 11.93641 0.004575 -0.009455 0.005174
10.27043 7.70021 0.78558 -0.000576 0.004067 -0.001906
12.01458 9.43620 0.88556 -0.000834 -0.000197 -0.000639
10.19193 11.48503 11.10763 -0.002585 -0.003930 -0.008534
8.45547 9.73728 10.96867 0.002234 -0.002380 -0.001845
1.25185 11.84189 0.15069 -0.003348 0.002219 0.004484
1.80756 12.53348 2.47078 -0.004564 0.000837 0.003083
11.07062 13.07446 3.28007 0.002427 0.000085 -0.000419
10.51724 12.28319 1.00729 0.001376 0.000701 -0.008630
1.48082 1.82579 7.65199 -0.005743 -0.007903 0.002819
10.91260 12.23528 7.74412 -0.007603 -0.006408 0.001862
9.80054 1.11299 11.97806 -0.008150 0.000244 -0.005961
9.14724 1.89692 0.67688 0.007944 0.004261 0.003201
13.27044 2.67809 1.62313 0.002240 -0.001002 0.002911
0.47803 1.84738 12.93770 0.005641 0.000089 -0.007650
8.93364 4.07747 1.17386 0.001235 -0.001389 -0.003333
7.03182 5.25499 2.24595 0.003171 -0.006980 0.001180
8.51769 4.13347 6.12349 -0.008476 0.005937 0.005433
10.40752 2.90408 5.04045 -0.006068 0.005702 0.009711
7.25552 9.10252 7.24474 -0.000290 0.000952 0.001482
3.14519 6.14193 7.18898 -0.008174 -0.002003 0.002979
1.11189 10.13390 9.32067 -0.000259 -0.001712 0.001523
13.42134 12.12873 9.97128 0.002688 -0.002651 0.003500
3.58575 0.31339 11.57552 0.000438 -0.003208 0.001875
4.75187 11.66683 11.06333 0.004056 -0.006330 -0.000420
13.25263 3.36909 11.25892 0.004207 -0.004920 -0.003397
11.51854 3.43583 9.47697 0.002276 0.001383 -0.000224
1.17489 5.00352 6.95310 -0.006886 -0.003510 -0.001303
2.91934 4.38211 8.59246 0.012672 -0.001564 -0.009670
11.81328 7.27841 3.75502 0.007819 -0.011496 -0.009143
9.74188 8.43260 8.25572 -0.007350 0.003706 0.010620
7.80077 10.64074 2.47010 -0.003109 0.002700 0.004461
6.38516 12.54041 1.74018 -0.004911 -0.002778 -0.008315
7.85765 1.43125 5.02266 0.004967 -0.003143 0.000787
9.28506 12.99445 5.75990 -0.003702 -0.001707 0.001181
4.02995 2.71824 3.05609 0.001998 0.002967 0.004024
2.83967 3.45950 0.98804 0.005911 -0.002408 -0.000080
5.86035 1.52761 12.12494 -0.004088 -0.004593 -0.013223
7.06642 0.85472 0.62148 -0.004598 -0.000163 -0.000175
11.29943 6.61658 10.40473 -0.001112 -0.000017 -0.001661
3.74120 2.86573 12.28660 0.000390 -0.002734 -0.001450
-----------------------------------------------------------------------------------
total drift: -0.027157 -0.033314 0.045288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6283184261 eV
energy without entropy= -1428.6771039628 energy(sigma->0) = -1428.64458027
d Force = 0.1157600E-03[ 0.352E-04, 0.196E-03] d Energy = 0.1221799E-03-0.642E-05
d Force =-0.6718852E+00[-0.672E+00,-0.672E+00] d Ewald =-0.6718854E+00 0.152E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1822909E-03 (-0.6694409E-02)
number of electron 692.0000081 magnetization
augmentation part 29.5105123 magnetization
free energy = -0.142862850788E+04 energy without entropy= -0.142867729737E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1108484E-03 (-0.1417842E-03)
number of electron 692.0000081 magnetization
augmentation part 29.5103889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0058
1.0058
free energy = -0.142862861873E+04 energy without entropy= -0.142867737080E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.9102558E-05 (-0.4046900E-05)
number of electron 692.0000081 magnetization
augmentation part 29.5103889 magnetization
free energy = -0.142862860963E+04 energy without entropy= -0.142867735113E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1519 2 -55.2443 3 -55.2626 4 -57.1736 5 -55.1093
6 -55.3127 7 -55.3281 8 -55.2126 9 -57.2536 10 -57.2737
11 -55.3656 12 -54.4478 13 -54.3295 14 -55.8789 15 -54.3803
16 -54.4981 17 -55.6862 18 -54.2637 19 -54.3666 20 -55.4078
21 -54.4203 22 -54.2574 23 -57.4280 24 -55.5382 25 -55.5346
26 -57.4710 27 -55.4388 28 -55.5446 29 -55.5088 30 -55.3565
31 -57.4039 32 -57.4518 33 -55.3248 34 -54.1330 35 -54.0828
36 -55.4432 37 -53.8905 38 -54.1537 39 -55.5852 40 -54.1500
41 -54.3210 42 -55.2696 43 -54.2818 44 -54.1416 45 -57.3196
46 -55.3444 47 -55.4260 48 -57.3134 49 -55.2939 50 -55.4971
51 -55.2663 52 -55.2118 53 -56.9545 54 -57.5110 55 -55.3817
56 -54.2129 57 -54.3050 58 -55.7124 59 -54.1848 60 -54.2837
61 -55.9912 62 -54.4006 63 -54.5729 64 -55.4165 65 -54.6756
66 -54.5152 67 -57.2317 68 -55.4026 69 -55.4021 70 -57.2929
71 -55.2418 72 -55.3445 73 -55.3952 74 -55.3253 75 -57.3339
76 -57.1759 77 -55.3209 78 -54.1847 79 -54.2389 80 -55.7625
81 -54.1496 82 -54.1995 83 -56.4656 84 -55.0500 85 -55.0425
86 -56.0583 87 -55.1957 88 -54.6340 89 -57.8850 90 -55.6136
91 -55.6195 92 -57.7320 93 -55.4250 94 -55.4534 95 -55.4360
96 -55.4141 97 -57.3604 98 -57.3061 99 -55.4606 100 -54.5564
101 -54.4433 102 -55.8793 103 -54.3271 104 -54.5325 105 -55.4784
106 -53.8056 107 -53.8685 108 -53.6670 109 -53.9929 110 -54.0642
111 -70.2742 112 -70.6337 113 -70.9101 114 -70.8755 115 -70.7031
116 -70.5782 117 -70.6079 118 -70.7017 119 -71.2021 120 -70.8081
121 -77.2677 122 -75.8438 123 -75.8186 124 -75.9545 125 -76.0092
126 -76.8724 127 -76.1017 128 -76.1916 129 -76.1437 130 -76.1543
131 -77.3074 132 -76.0998 133 -75.9487 134 -75.5362 135 -75.7672
136 -77.1986 137 -75.8614 138 -76.0276 139 -76.0169 140 -75.8838
141 -77.1497 142 -76.7055 143 -76.4554 144 -76.0754 145 -75.9973
146 -37.9640 147 -38.1244 148 -37.6313 149 -37.6400 150 -37.7622
151 -37.7735 152 -37.4806 153 -37.5207 154 -37.7606 155 -37.6575
156 -38.4119 157 -38.2202 158 -37.2897 159 -37.4172 160 -36.9709
161 -37.2927 162 -37.3392 163 -37.4335 164 -37.5843 165 -37.4500
166 -38.2979 167 -38.1289 168 -37.2494 169 -37.7293 170 -37.4186
171 -37.4457 172 -37.6385 173 -37.7310 174 -38.0394 175 -37.8650
176 -38.1810 177 -38.2723 178 -37.2809 179 -37.6897 180 -37.3829
181 -37.2097 182 -37.8907 183 -38.1196 184 -38.2003 185 -37.7576
186 -38.3404 187 -38.3755 188 -37.7122 189 -37.7600 190 -37.6098
191 -37.8226 192 -36.8983 193 -37.0622 194 -37.3449 195 -37.5890
196 -39.8469 197 -36.8225
E-fermi : -0.4037 XC(G=0): -7.3465 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9968 2.00000
2 -22.6771 2.00000
3 -22.6629 2.00000
4 -22.6265 2.00000
5 -22.6204 2.00000
6 -22.5747 2.00000
7 -22.5726 2.00000
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99 -11.3289 2.00000
100 -11.2087 2.00000
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102 -11.0734 2.00000
103 -11.0466 2.00000
104 -10.9961 2.00000
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106 -10.9007 2.00000
107 -10.8359 2.00000
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109 -10.6547 2.00000
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111 -10.5512 2.00000
112 -10.5310 2.00000
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114 -10.3799 2.00000
115 -10.3397 2.00000
116 -10.2734 2.00000
117 -10.2678 2.00000
118 -10.2065 2.00000
119 -10.1876 2.00000
120 -10.1092 2.00000
121 -10.0590 2.00000
122 -10.0070 2.00000
123 -9.9222 2.00000
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125 -9.7127 2.00000
126 -9.5762 2.00000
127 -9.4762 2.00000
128 -9.4199 2.00000
129 -9.3292 2.00000
130 -9.2191 2.00000
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132 -9.1185 2.00000
133 -9.1007 2.00000
134 -9.0461 2.00000
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136 -8.8647 2.00000
137 -8.8201 2.00000
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145 -8.2857 2.00000
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148 -8.0788 2.00000
149 -8.0170 2.00000
150 -7.9034 2.00000
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153 -7.8003 2.00000
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155 -7.7131 2.00000
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158 -7.5755 2.00000
159 -7.5312 2.00000
160 -7.4261 2.00000
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162 -7.3464 2.00000
163 -7.3014 2.00000
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165 -7.1941 2.00000
166 -7.1588 2.00000
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168 -7.1230 2.00000
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170 -7.1040 2.00000
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200 -6.2948 2.00000
201 -6.2701 2.00000
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203 -6.1954 2.00000
204 -6.1800 2.00000
205 -6.1460 2.00000
206 -6.1255 2.00000
207 -6.1070 2.00000
208 -6.1023 2.00000
209 -6.0524 2.00000
210 -6.0249 2.00000
211 -6.0035 2.00000
212 -5.9955 2.00000
213 -5.9524 2.00000
214 -5.9449 2.00000
215 -5.9186 2.00000
216 -5.9089 2.00000
217 -5.8921 2.00000
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219 -5.8518 2.00000
220 -5.8299 2.00000
221 -5.7990 2.00000
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225 -5.6891 2.00000
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227 -5.6379 2.00000
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230 -5.5505 2.00000
231 -5.5332 2.00000
232 -5.5185 2.00000
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234 -5.4611 2.00000
235 -5.4503 2.00000
236 -5.4022 2.00000
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238 -5.3585 2.00000
239 -5.3298 2.00000
240 -5.3083 2.00000
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242 -5.2576 2.00000
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244 -5.2050 2.00000
245 -5.1938 2.00000
246 -5.1775 2.00000
247 -5.1185 2.00000
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250 -5.0808 2.00000
251 -5.0571 2.00000
252 -5.0106 2.00000
253 -4.9790 2.00000
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255 -4.9411 2.00000
256 -4.9197 2.00000
257 -4.8548 2.00000
258 -4.8428 2.00000
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260 -4.7842 2.00000
261 -4.7695 2.00000
262 -4.7396 2.00000
263 -4.6961 2.00000
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266 -4.5627 2.00000
267 -4.4906 2.00000
268 -4.3973 2.00000
269 -4.3463 2.00000
270 -4.3186 2.00000
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278 -3.8666 2.00000
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283 -3.4559 2.00000
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286 -3.4117 2.00000
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288 -3.1405 2.00000
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341 -1.2097 2.00000
342 -0.9000 2.00251
343 -0.7300 2.04322
344 -0.6443 2.07077
345 -0.5608 1.97251
346 -0.5412 1.91099
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348 0.5895 -0.00000
349 0.7864 -0.00000
350 0.8429 -0.00000
351 1.0199 -0.00000
352 1.1459 -0.00000
353 1.5996 -0.00000
354 1.6257 -0.00000
355 1.7721 -0.00000
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358 1.9119 -0.00000
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397 4.9575 0.00000
398 4.9845 0.00000
399 5.0061 0.00000
400 5.0269 0.00000
401 5.0401 0.00000
402 5.0914 0.00000
403 5.1043 0.00000
404 5.1344 0.00000
405 5.2171 0.00000
406 5.2465 0.00000
407 5.3706 0.00000
408 5.4104 0.00000
409 5.4638 0.00000
410 5.5303 0.00000
411 5.6019 0.00000
412 5.6672 0.00000
413 5.7015 0.00000
414 5.7991 0.00000
415 5.8724 0.00000
416 5.9394 0.00000
417 5.9862 0.00000
418 6.0772 0.00000
419 6.1439 0.00000
420 6.1740 0.00000
421 6.2171 0.00000
422 6.2804 0.00000
423 6.3309 0.00000
424 6.3563 0.00000
425 6.3645 0.00000
426 6.4287 0.00000
427 6.5110 0.00000
428 6.5642 0.00000
429 6.5890 0.00000
430 6.6746 0.00000
431 6.7032 0.00000
432 6.7152 0.00000
433 6.7295 0.00000
434 6.7853 0.00000
435 6.7873 0.00000
436 6.8505 0.00000
437 6.8819 0.00000
438 6.9184 0.00000
439 6.9402 0.00000
440 6.9941 0.00000
441 7.0000 0.00000
442 7.0275 0.00000
443 7.0771 0.00000
444 7.1325 0.00000
445 7.1420 0.00000
446 7.1778 0.00000
447 7.1919 0.00000
448 7.2265 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.130 -4.360 -0.451 -0.033 -0.312 -0.105 -0.004 -0.069
-4.360 2.234 0.285 0.053 0.239 0.067 0.003 0.045
-0.451 0.285 1.887 -0.198 0.247 0.204 -0.039 0.035
-0.033 0.053 -0.198 1.401 0.210 -0.039 0.119 0.027
-0.312 0.239 0.247 0.210 1.524 0.035 0.028 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.48093 122.24920 -2879.46554 -160.82261 2273.35759 1143.97994
Hartree 6023.01138 9693.40903 6572.69287 -295.79780 1164.33009 219.92033
E(xc) -2772.71955 -2774.46202 -2771.96446 1.04561 5.79550 4.94715
Local -10844.75581-18537.96304-12377.44578 484.47861 -3366.13337 -1283.21483
n-local -1259.77604 -1258.79629 -1258.18822 -8.24403 0.15972 -5.23245
augment 137.11551 139.31984 140.84098 -0.38068 2.27288 0.23201
Kinetic 11613.69177 11704.15632 11659.21505 -18.16074 -81.18650 -76.26483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0992941 -16.2725722 -18.5007235 2.1183575 -1.4040916 4.3673145
in kB -13.1084409 -10.6127136 -12.0658785 1.3815592 -0.9157263 2.8482933
external PRESSURE = -11.9290110 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.103E+02 0.423E+01 0.596E+02 -.833E-12 0.401E-12 0.161E-11 -.103E+02 -.428E+01 -.596E+02 0.336E-02 0.144E-01 0.314E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61511 5.98250 11.94088 -0.000788 -0.004108 -0.000820
0.30494 6.68463 12.54516 0.001266 -0.004369 0.005678
0.39534 7.95689 11.96220 0.002391 0.001978 0.003038
12.78958 8.06903 10.92692 -0.003686 -0.005868 0.001220
1.31682 8.90189 12.39900 0.000089 -0.002916 0.002110
2.12181 8.49064 13.45516 0.007281 0.002541 0.007832
2.04235 7.21045 0.48415 0.006191 0.007958 0.003225
1.13810 6.25574 0.03502 -0.001110 0.003990 0.002874
2.88394 7.18519 1.70804 -0.004317 -0.004561 -0.000588
3.01167 9.32386 0.76126 -0.003075 0.001921 -0.007014
3.64889 9.08469 3.13373 -0.009072 -0.004689 -0.001679
4.58801 10.10493 3.27324 -0.001740 -0.003180 -0.006158
4.67994 10.81673 4.47077 0.003357 0.000392 0.003230
3.82741 10.48572 5.52199 -0.002342 0.006076 0.011577
2.89248 9.45105 5.39000 -0.007407 0.001942 0.012791
2.80267 8.75122 4.20090 0.001777 0.004628 -0.006447
4.47601 12.28150 7.05023 0.002155 0.007247 -0.000428
5.86417 12.38376 7.08643 -0.005448 -0.003871 -0.001315
6.44351 0.03799 7.67108 -0.003913 0.002027 -0.000026
5.63084 1.04094 8.20173 0.000225 -0.001119 0.001426
4.23850 0.94652 8.12109 -0.000577 0.000296 -0.002241
3.66637 13.29955 7.54143 -0.002944 -0.005580 -0.000961
7.17050 2.05934 9.91571 -0.001007 -0.000036 0.000488
7.29348 3.43142 10.47993 0.003780 -0.001445 0.002557
6.34610 4.24888 9.85575 0.005602 0.003096 0.000650
5.66487 3.45157 8.81382 0.003396 0.001010 -0.002405
6.15061 5.58390 10.19575 0.001905 0.004095 -0.002624
7.02139 6.06667 11.16462 0.004260 0.001338 0.001477
7.98993 5.25677 11.76327 -0.000356 0.007635 0.004290
8.15004 3.90846 11.46587 -0.001174 0.000958 0.001726
8.84687 6.10971 12.61424 0.000450 0.005828 0.001660
7.22291 7.46135 11.63981 0.005095 0.008917 -0.000178
9.27782 8.56621 12.60759 -0.002166 0.002719 -0.004443
10.26266 8.50846 0.06201 0.004557 0.006835 0.001518
11.25353 9.48020 0.10830 -0.003814 0.002797 -0.004503
11.24007 10.53323 12.73517 0.000971 0.004154 -0.003128
10.22239 10.63594 11.78736 0.005704 -0.003217 -0.003415
9.24337 9.65058 11.71608 0.007753 0.000542 -0.003862
12.58527 11.97399 0.46234 0.004895 -0.000368 0.002860
0.45247 12.10361 0.84369 0.010156 -0.000702 -0.003968
0.76647 12.50179 2.14866 0.005458 0.000728 0.003440
13.20335 12.80384 3.03635 0.002922 0.001226 -0.010068
11.87091 12.78057 2.60088 0.011109 0.002846 0.002291
11.55623 12.35177 1.32742 0.008625 0.002082 -0.003462
12.54513 12.32541 5.32912 -0.001681 0.001373 0.003292
12.60346 13.03729 6.61061 -0.006129 -0.000142 0.000884
0.19149 0.48084 6.54710 -0.000560 0.000613 0.005734
0.67475 0.53223 5.12286 0.001657 0.000831 0.001231
0.61365 1.16752 7.68260 0.003915 0.000792 -0.003541
13.31396 0.96505 8.83138 -0.001895 -0.003219 -0.002274
12.14709 0.20614 8.80554 0.000813 0.000721 -0.001967
11.77863 12.89838 7.71491 -0.001568 -0.002162 -0.002321
11.45252 0.31071 10.10053 -0.002287 -0.004119 -0.008199
0.04530 1.48972 10.24619 -0.003168 -0.004704 -0.007791
11.91631 1.47316 12.26020 -0.004656 0.002070 0.005850
10.56544 1.48695 12.65576 0.009702 0.003713 -0.003713
10.19656 1.93502 0.38529 0.003398 -0.004443 -0.007114
11.16674 2.39991 1.27447 0.006373 0.002932 0.002431
12.51320 2.36144 0.90404 -0.003961 -0.004541 -0.002353
12.88959 1.88962 13.18775 -0.005934 0.000240 -0.001741
9.77422 3.39203 3.04293 -0.010900 0.004140 -0.005189
8.81615 4.03795 2.25322 0.001265 -0.005431 0.014885
7.75585 4.71781 2.86041 0.000369 -0.000818 -0.000565
7.64093 4.75553 4.24872 0.010024 -0.009832 0.000690
8.59451 4.09192 5.03461 -0.002846 0.002486 -0.004325
9.64936 3.41038 4.44048 -0.006482 0.005169 -0.005190
5.40996 5.37159 5.42921 -0.001600 -0.002378 -0.003123
5.13248 6.51129 6.37858 -0.003636 -0.001739 -0.004929
6.24051 7.36718 6.36972 -0.006966 -0.002469 -0.002169
7.18532 6.88066 5.34148 -0.001679 -0.006910 -0.004180
6.38339 8.44876 7.23582 -0.006596 -0.003666 -0.003375
5.31265 8.65429 8.09412 -0.000922 0.003997 -0.001089
4.16035 7.86633 8.05563 -0.000552 -0.005085 -0.003790
4.03823 6.76213 7.20797 0.001337 0.002093 -0.002349
3.15927 8.48650 8.97150 -0.004203 0.000193 0.002024
5.11272 9.75462 9.06744 0.001013 -0.003613 -0.004783
3.05182 10.77736 10.04795 -0.001237 -0.000738 -0.000062
1.68769 10.93321 9.77916 -0.009810 0.000111 -0.005003
1.01961 12.10280 10.13368 -0.001391 -0.005007 -0.001790
1.72457 13.18109 10.67619 0.000856 -0.005101 -0.000028
3.05498 12.98229 11.06066 -0.000614 0.000150 0.001676
3.71134 11.78528 10.77345 -0.001252 0.001269 0.000394
1.50851 3.62853 10.07949 0.006481 -0.003731 -0.006891
0.10348 3.06457 10.24728 0.008809 0.009810 -0.008536
12.57482 3.59710 9.26534 -0.011036 -0.011575 0.014220
12.96876 4.30710 8.18265 -0.000076 0.001830 -0.007319
0.90602 4.52455 7.89486 -0.006195 -0.002548 -0.014932
1.86719 4.17206 8.77800 -0.013926 -0.012723 0.023197
11.08470 5.87879 7.97690 0.000729 0.010593 -0.002712
10.87390 7.00087 7.05661 -0.002622 0.000261 0.001006
11.51350 6.70965 5.84282 -0.002166 0.000816 -0.001873
12.29770 5.46310 6.03117 -0.004248 0.003385 -0.003727
11.38497 7.53124 4.72509 0.002449 -0.009493 0.004658
10.62830 8.67888 4.93746 -0.001070 -0.000018 0.005976
10.10826 9.01576 6.18909 -0.000449 -0.001776 0.000125
10.19000 8.18424 7.29386 0.003126 -0.005695 0.001424
9.32947 10.26207 6.06047 -0.007727 0.008700 -0.007062
10.09434 9.65887 3.95557 -0.004798 0.012180 0.001342
8.61137 11.68953 4.17277 -0.000567 0.013923 0.007810
7.82244 11.57952 3.02354 -0.000901 0.000621 0.000759
7.03514 12.65353 2.60633 0.011727 0.011319 0.015702
7.03936 0.37110 3.35171 0.006707 -0.002624 0.000531
7.87176 0.49393 4.47028 -0.000444 -0.008024 -0.010016
8.65838 12.90124 4.87533 0.000679 0.001019 0.002928
5.59198 1.73014 1.95255 -0.006287 0.004673 -0.011404
4.40736 2.46394 2.06472 0.007721 0.000111 0.018667
3.75574 2.87230 0.90401 0.001643 -0.003681 0.012836
4.26764 2.54402 13.18326 -0.003298 -0.003588 -0.003748
5.44942 1.80812 13.09491 -0.010312 0.001517 0.003700
6.13094 1.40702 0.70508 0.002339 0.001238 0.013805
12.07791 6.87233 11.02109 0.002372 0.002625 -0.004241
3.38420 8.50395 1.86207 0.007448 0.004556 0.005869
6.18834 2.14870 8.89486 0.002179 0.004877 0.000568
8.41819 7.44823 12.40334 -0.003774 -0.003078 -0.001735
13.38002 13.01957 4.43483 0.001801 -0.003562 -0.004651
12.27619 1.05597 10.94400 0.002343 0.002095 0.006420
6.72024 5.62831 4.91903 -0.011717 0.009101 0.007335
3.75724 9.65668 9.50675 -0.000125 0.001326 0.000823
12.04784 5.03891 7.38124 0.003492 -0.004059 0.003451
9.30250 10.57074 4.69622 0.002560 -0.004898 0.009446
3.79587 11.10837 6.74509 -0.000790 -0.004852 -0.005167
12.19359 4.85876 12.18354 -0.000455 -0.005637 0.000962
12.54609 8.97372 10.14094 0.000938 -0.001857 -0.001544
3.07703 6.25778 2.47945 0.001032 0.011956 0.002771
3.32208 10.49574 0.61645 0.002763 -0.003222 0.002988
12.26827 11.47837 12.74272 0.002981 0.000129 -0.002915
7.74104 1.04170 10.26857 -0.004218 -0.001745 0.004845
4.82046 3.82934 8.01283 0.002887 0.000214 -0.000542
9.76277 5.74701 13.33508 -0.002291 0.000335 0.000837
6.52155 8.43624 11.41439 0.000209 -0.000383 -0.004451
10.91900 2.77859 2.58603 0.003700 0.002574 -0.001506
11.93018 11.29530 5.08718 0.000612 0.001837 -0.003605
1.51086 1.26186 4.62245 0.001616 -0.002088 -0.003416
10.34433 13.31440 10.35093 -0.002489 0.002955 -0.001117
2.28556 3.68836 11.03899 0.002545 -0.004700 -0.005644
1.22641 0.99983 10.88560 0.000444 -0.004232 0.003628
4.71215 4.42209 5.13956 -0.002918 0.003399 -0.001563
8.18008 7.44194 4.90333 -0.000145 0.000206 -0.001156
2.02443 8.07971 9.19248 -0.002533 0.002955 -0.000230
5.92255 10.59887 9.40284 -0.002756 0.003894 0.000085
6.22156 1.44891 3.15207 -0.000486 0.000054 0.001895
10.53767 5.67861 9.06010 0.002694 -0.000938 0.002162
13.04006 4.89309 5.25105 -0.000612 -0.003935 0.003590
8.77339 10.88238 6.96366 0.005168 -0.003779 0.000149
10.23773 9.67531 2.74789 0.000372 -0.007148 0.000398
1.36167 9.90736 11.98611 0.003226 0.003029 -0.001393
1.03881 5.27240 0.49511 -0.001393 -0.006154 0.001536
5.22433 10.37206 2.43236 -0.001520 -0.000835 -0.003870
5.39388 11.63321 4.56401 -0.001218 -0.003031 0.004199
2.21603 9.23673 6.21795 0.000641 0.002435 0.000849
2.05695 7.96454 4.08697 0.002912 0.007463 0.002185
6.50874 11.58087 6.73604 0.001615 -0.000022 0.001015
7.52693 0.09474 7.76270 0.003726 0.002307 0.005973
3.61296 1.72509 8.55146 0.003378 0.002972 0.004855
2.58895 13.15511 7.52975 0.004554 0.005263 0.003908
5.39854 6.20539 9.71216 0.005352 0.004543 -0.001953
8.92044 3.29817 11.93692 -0.000579 -0.004305 0.002732
10.27020 7.70062 0.78571 -0.000281 0.001472 0.000219
12.01444 9.43634 0.88576 0.002870 0.000099 0.002406
10.19243 11.48484 11.10722 -0.000738 -0.002153 -0.009056
8.45602 9.73718 10.96828 0.002867 -0.001421 -0.002179
1.25217 11.84186 0.15075 -0.000768 0.001140 0.001179
1.80774 12.53342 2.47104 -0.001261 0.000959 0.004232
11.07089 13.07458 3.27982 0.002194 0.000267 -0.000635
10.51758 12.28337 1.00692 0.004270 0.001694 -0.005963
1.48088 1.82545 7.65206 0.000307 -0.003553 0.002973
10.91237 12.23527 7.74408 -0.006238 -0.005259 0.001787
9.80040 1.11332 11.97790 -0.007621 0.000515 -0.004829
9.14723 1.89728 0.67679 0.003272 0.003393 0.003994
13.27032 2.67811 1.62301 0.001843 -0.000665 0.004636
0.47799 1.84718 12.93748 -0.002076 0.001459 -0.003674
8.93337 4.07739 1.17384 0.001098 -0.000584 -0.009290
7.03147 5.25462 2.24581 0.000932 -0.004803 -0.000949
8.51732 4.13369 6.12337 -0.007668 0.005576 0.003139
10.40733 2.90433 5.04051 -0.006950 0.006488 0.006998
7.25530 9.10249 7.24460 -0.001853 -0.000737 0.000835
3.14503 6.14159 7.18881 -0.002394 0.002156 0.003004
1.11170 10.13373 9.32049 -0.002821 -0.004967 -0.000552
13.42109 12.12847 9.97135 0.000896 -0.002607 0.002834
3.58566 0.31313 11.57551 -0.001038 -0.004223 0.000744
4.75183 11.66651 11.06305 0.000519 -0.005787 -0.001227
13.25309 3.36902 11.25881 0.000296 -0.002109 0.007125
11.51851 3.43603 9.47733 0.004602 0.002058 -0.001865
1.17467 5.00324 6.95303 -0.003648 0.000087 -0.008981
2.91936 4.38158 8.59186 0.015290 -0.001140 -0.009978
11.81326 7.27822 3.75499 0.006092 -0.009797 -0.006563
9.74202 8.43250 8.25611 -0.006178 0.003461 0.007269
7.80063 10.64098 2.47025 -0.003308 -0.000942 0.002263
6.38537 12.54060 1.74028 -0.005099 -0.003761 -0.009004
7.85788 1.43131 5.02273 0.003598 -0.001753 0.000227
9.28499 12.99444 5.76003 -0.003224 -0.001993 0.001903
4.03033 2.71853 3.05638 0.003675 0.002296 0.001173
2.83975 3.45970 0.98839 0.006548 -0.003105 -0.000211
5.85974 1.52738 12.12505 -0.003742 -0.005026 -0.014218
7.06611 0.85455 0.62141 -0.007532 0.002255 -0.001760
11.29950 6.61639 10.40492 -0.001069 -0.000948 -0.001130
3.74092 2.86551 12.28698 -0.002121 -0.001750 -0.006475
-----------------------------------------------------------------------------------
total drift: -0.026576 -0.033819 0.050813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6286096262 eV
energy without entropy= -1428.6773511339 energy(sigma->0) = -1428.64485680
d Force = 0.2899724E-03[ 0.177E-03, 0.403E-03] d Energy = 0.2912001E-03-0.123E-05
d Force =-0.2800069E+00[-0.280E+00,-0.280E+00] d Ewald =-0.2800069E+00 0.550E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000291 1 .order -0.000290 -0.000403 -0.000177
(g-gl).g = 0.150E-02 g.g = 0.135E-02 gl.gl = 0.210E-02
g(Force) = 0.135E-02 g(Stress)= 0.000E+00 ortho = 0.183E-03
gamma = 0.71719
trial = 0.27220
opt step = 0.48573 (harmonic = 0.48573) maximal distance =0.00144971
next E = -1428.628678 (d E = -0.00036)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3563488E-05 (-0.4101603E-02)
number of electron 692.0000079 magnetization
augmentation part 29.5101475 magnetization
free energy = -0.142862862229E+04 energy without entropy= -0.142867734379E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.6465040E-04 (-0.8422905E-04)
number of electron 692.0000079 magnetization
augmentation part 29.5101100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
1.0573
free energy = -0.142862868694E+04 energy without entropy= -0.142867741272E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.5416965E-05 (-0.2499134E-05)
number of electron 692.0000079 magnetization
augmentation part 29.5101100 magnetization
free energy = -0.142862868153E+04 energy without entropy= -0.142867738159E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1519 2 -55.2447 3 -55.2632 4 -57.1745 5 -55.1098
6 -55.3131 7 -55.3286 8 -55.2130 9 -57.2537 10 -57.2739
11 -55.3655 12 -54.4476 13 -54.3292 14 -55.8789 15 -54.3801
16 -54.4981 17 -55.6865 18 -54.2639 19 -54.3665 20 -55.4079
21 -54.4205 22 -54.2579 23 -57.4278 24 -55.5384 25 -55.5347
26 -57.4710 27 -55.4392 28 -55.5448 29 -55.5090 30 -55.3568
31 -57.4035 32 -57.4514 33 -55.3246 34 -54.1328 35 -54.0826
36 -55.4431 37 -53.8904 38 -54.1536 39 -55.5851 40 -54.1500
41 -54.3210 42 -55.2696 43 -54.2817 44 -54.1417 45 -57.3196
46 -55.3441 47 -55.4256 48 -57.3134 49 -55.2935 50 -55.4969
51 -55.2658 52 -55.2113 53 -56.9539 54 -57.5114 55 -55.3813
56 -54.2125 57 -54.3043 58 -55.7121 59 -54.1844 60 -54.2837
61 -55.9913 62 -54.4004 63 -54.5725 64 -55.4164 65 -54.6758
66 -54.5154 67 -57.2311 68 -55.4028 69 -55.4024 70 -57.2931
71 -55.2421 72 -55.3449 73 -55.3957 74 -55.3258 75 -57.3341
76 -57.1765 77 -55.3217 78 -54.1851 79 -54.2395 80 -55.7633
81 -54.1504 82 -54.2002 83 -56.4662 84 -55.0509 85 -55.0432
86 -56.0591 87 -55.1961 88 -54.6349 89 -57.8861 90 -55.6139
91 -55.6199 92 -57.7321 93 -55.4255 94 -55.4538 95 -55.4365
96 -55.4146 97 -57.3598 98 -57.3067 99 -55.4607 100 -54.5564
101 -54.4432 102 -55.8792 103 -54.3270 104 -54.5326 105 -55.4775
106 -53.8048 107 -53.8678 108 -53.6657 109 -53.9919 110 -54.0633
111 -70.2750 112 -70.6343 113 -70.9092 114 -70.8749 115 -70.7035
116 -70.5789 117 -70.6076 118 -70.7030 119 -71.2039 120 -70.8083
121 -77.2678 122 -75.8428 123 -75.8193 124 -75.9543 125 -76.0094
126 -76.8723 127 -76.1016 128 -76.1920 129 -76.1436 130 -76.1539
131 -77.3077 132 -76.0997 133 -75.9486 134 -75.5349 135 -75.7656
136 -77.1995 137 -75.8600 138 -76.0282 139 -76.0161 140 -75.8842
141 -77.1498 142 -76.7068 143 -76.4542 144 -76.0728 145 -75.9987
146 -37.9643 147 -38.1241 148 -37.6325 149 -37.6413 150 -37.7632
151 -37.7723 152 -37.4812 153 -37.5219 154 -37.7615 155 -37.6579
156 -38.4105 157 -38.2186 158 -37.2903 159 -37.4183 160 -36.9711
161 -37.2926 162 -37.3400 163 -37.4341 164 -37.5843 165 -37.4495
166 -38.2997 167 -38.1279 168 -37.2483 169 -37.7299 170 -37.4187
171 -37.4436 172 -37.6396 173 -37.7313 174 -38.0391 175 -37.8646
176 -38.1805 177 -38.2707 178 -37.2819 179 -37.6903 180 -37.3833
181 -37.2096 182 -37.8934 183 -38.1193 184 -38.2021 185 -37.7588
186 -38.3399 187 -38.3748 188 -37.7133 189 -37.7600 190 -37.6100
191 -37.8228 192 -36.8966 193 -37.0616 194 -37.3444 195 -37.5874
196 -39.8478 197 -36.8227
E-fermi : -0.4036 XC(G=0): -7.3465 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9975 2.00000
2 -22.6780 2.00000
3 -22.6626 2.00000
4 -22.6267 2.00000
5 -22.6217 2.00000
6 -22.5745 2.00000
7 -22.5734 2.00000
8 -22.5408 2.00000
9 -22.4713 2.00000
10 -22.4489 2.00000
11 -22.4052 2.00000
12 -22.4028 2.00000
13 -22.3507 2.00000
14 -22.2947 2.00000
15 -22.2263 2.00000
16 -22.1030 2.00000
17 -22.0843 2.00000
18 -21.9840 2.00000
19 -21.9365 2.00000
20 -21.9006 2.00000
21 -21.8804 2.00000
22 -21.8662 2.00000
23 -21.7997 2.00000
24 -21.7411 2.00000
25 -21.4946 2.00000
26 -20.2871 2.00000
27 -19.9530 2.00000
28 -19.8871 2.00000
29 -19.8795 2.00000
30 -19.7783 2.00000
31 -19.7392 2.00000
32 -19.7383 2.00000
33 -19.6971 2.00000
34 -19.6528 2.00000
35 -19.3855 2.00000
36 -18.1711 2.00000
37 -18.1041 2.00000
38 -17.9785 2.00000
39 -17.9334 2.00000
40 -17.7568 2.00000
41 -17.2896 2.00000
42 -17.1346 2.00000
43 -17.1192 2.00000
44 -16.9811 2.00000
45 -16.9080 2.00000
46 -16.8495 2.00000
47 -16.7684 2.00000
48 -16.6902 2.00000
49 -16.5929 2.00000
50 -16.4115 2.00000
51 -16.0280 2.00000
52 -15.9576 2.00000
53 -15.8632 2.00000
54 -15.7569 2.00000
55 -15.6270 2.00000
56 -15.3691 2.00000
57 -15.2807 2.00000
58 -15.2539 2.00000
59 -15.0706 2.00000
60 -15.0133 2.00000
61 -14.9958 2.00000
62 -14.7887 2.00000
63 -14.7576 2.00000
64 -14.7264 2.00000
65 -14.4263 2.00000
66 -14.3429 2.00000
67 -14.2912 2.00000
68 -14.2257 2.00000
69 -14.1996 2.00000
70 -14.1800 2.00000
71 -14.0912 2.00000
72 -14.0298 2.00000
73 -13.9915 2.00000
74 -13.9745 2.00000
75 -13.9299 2.00000
76 -13.8704 2.00000
77 -13.7150 2.00000
78 -13.6534 2.00000
79 -13.4935 2.00000
80 -13.3888 2.00000
81 -13.0475 2.00000
82 -12.9242 2.00000
83 -12.8926 2.00000
84 -12.7886 2.00000
85 -12.6654 2.00000
86 -12.5698 2.00000
87 -12.5523 2.00000
88 -12.5097 2.00000
89 -12.4500 2.00000
90 -12.2895 2.00000
91 -12.1762 2.00000
92 -12.0079 2.00000
93 -11.9685 2.00000
94 -11.7481 2.00000
95 -11.7038 2.00000
96 -11.6258 2.00000
97 -11.4694 2.00000
98 -11.4547 2.00000
99 -11.3290 2.00000
100 -11.2087 2.00000
101 -11.1708 2.00000
102 -11.0735 2.00000
103 -11.0469 2.00000
104 -10.9965 2.00000
105 -10.9793 2.00000
106 -10.9010 2.00000
107 -10.8362 2.00000
108 -10.6946 2.00000
109 -10.6550 2.00000
110 -10.5732 2.00000
111 -10.5516 2.00000
112 -10.5312 2.00000
113 -10.4228 2.00000
114 -10.3797 2.00000
115 -10.3398 2.00000
116 -10.2733 2.00000
117 -10.2679 2.00000
118 -10.2066 2.00000
119 -10.1877 2.00000
120 -10.1093 2.00000
121 -10.0588 2.00000
122 -10.0069 2.00000
123 -9.9222 2.00000
124 -9.8029 2.00000
125 -9.7126 2.00000
126 -9.5765 2.00000
127 -9.4766 2.00000
128 -9.4204 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.76778 121.86761 -2878.57719 -160.76754 2273.39909 1144.51972
Hartree 6023.00128 9693.27445 6573.05877 -295.69437 1164.34996 220.17680
E(xc) -2772.72024 -2774.46261 -2771.96133 1.04551 5.79552 4.94844
Local -10844.51419-18537.49276-12378.62473 484.30144 -3366.18378 -1283.96491
n-local -1259.76961 -1258.78867 -1258.19553 -8.24211 0.15889 -5.23307
augment 137.11407 139.31850 140.83905 -0.38087 2.27199 0.23113
Kinetic 11613.73317 11704.18702 11659.14881 -18.16303 -81.18917 -76.30001
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1089252 -16.2820755 -18.4977728 2.0990428 -1.3974892 4.3780997
in kB -13.1147221 -10.6189115 -12.0639541 1.3689624 -0.9114203 2.8553272
external PRESSURE = -11.9325292 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.651E+02 0.181E+02 0.125E+02 -.692E+02 -.203E+02 -.163E+02 0.416E+01 0.218E+01 0.376E+01 -.923E-05 -.251E-03 0.175E-03
0.653E+02 0.124E+02 -.879E+01 -.708E+02 -.126E+02 0.103E+02 0.557E+01 0.229E+00 -.153E+01 -.147E-03 -.312E-03 0.439E-03
-.624E+02 -.318E+02 -.499E+02 0.664E+02 0.334E+02 0.538E+02 -.402E+01 -.166E+01 -.385E+01 -.399E-04 -.469E-04 0.892E-04
-.712E+02 -.793E+01 -.317E+02 0.769E+02 0.767E+01 0.304E+02 -.576E+01 0.262E+00 0.131E+01 0.591E-04 0.105E-03 -.103E-03
0.123E+02 -.739E+01 0.423E+02 -.116E+02 0.770E+01 -.482E+02 -.688E+00 -.310E+00 0.589E+01 0.407E-03 -.139E-04 -.123E-04
0.487E+02 -.344E+02 0.472E+02 -.525E+02 0.372E+02 -.504E+02 0.388E+01 -.284E+01 0.326E+01 0.323E-03 0.474E-03 0.588E-04
-.238E+01 0.150E+02 -.596E+02 0.197E+01 -.148E+02 0.653E+02 0.402E+00 -.199E+00 -.569E+01 0.546E-03 -.150E-03 0.140E-03
-.383E+02 0.285E+02 -.379E+02 0.423E+02 -.312E+02 0.410E+02 -.403E+01 0.268E+01 -.313E+01 -.441E-04 -.788E-04 0.502E-04
-.402E+02 -.251E+02 -.968E+01 0.449E+02 0.287E+02 0.977E+01 -.472E+01 -.361E+01 -.957E-01 -.297E-03 -.379E-03 0.102E-03
0.554E+02 0.319E+02 0.185E+02 -.602E+02 -.353E+02 -.186E+02 0.484E+01 0.340E+01 0.111E+00 0.967E-06 0.206E-03 0.390E-03
0.414E+02 0.312E+02 0.385E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.244E+01 0.295E-03 0.354E-05 0.214E-03
0.481E+02 0.298E+02 0.109E+02 -.540E+02 -.298E+02 -.117E+02 0.588E+01 0.194E-01 0.845E+00 0.436E-03 0.315E-03 0.172E-04
-.457E+02 -.330E+02 -.481E+02 0.485E+02 0.373E+02 0.509E+02 -.282E+01 -.426E+01 -.278E+01 -.340E-04 -.354E-03 -.329E-03
-.679E+02 -.648E+01 -.527E+02 0.736E+02 0.581E+01 0.542E+02 -.576E+01 0.664E+00 -.153E+01 -.341E-03 0.347E-03 0.109E-03
0.533E+01 -.263E+02 -.579E+02 -.699E+01 0.280E+02 0.631E+02 0.166E+01 -.168E+01 -.519E+01 -.188E-03 0.173E-03 -.448E-03
0.733E+02 0.111E+02 -.566E+00 -.790E+02 -.119E+02 0.174E+01 0.572E+01 0.772E+00 -.117E+01 0.191E-03 0.202E-03 -.427E-03
-.335E+02 -.271E+02 0.656E+02 0.350E+02 0.296E+02 -.707E+02 -.150E+01 -.249E+01 0.516E+01 -.212E-03 0.313E-03 0.358E-03
-.411E+02 -.183E+02 0.146E+02 0.469E+02 0.194E+02 -.157E+02 -.577E+01 -.108E+01 0.102E+01 0.217E-04 0.414E-03 0.402E-03
-.406E+02 0.220E+02 0.639E+02 0.429E+02 -.234E+02 -.691E+02 -.230E+01 0.137E+01 0.526E+01 -.198E-03 0.357E-03 0.187E-03
0.239E+02 -.182E+02 -.572E+02 -.263E+02 0.196E+02 0.624E+02 0.239E+01 -.139E+01 -.522E+01 -.559E-04 -.296E-03 -.371E-03
0.228E+02 0.500E+02 0.554E+02 -.229E+02 -.550E+02 -.584E+02 0.537E-01 0.504E+01 0.300E+01 0.211E-03 -.176E-04 0.633E-04
0.379E+02 0.217E+02 0.619E+02 -.414E+02 -.223E+02 -.665E+02 0.350E+01 0.617E+00 0.466E+01 0.587E-04 -.201E-03 0.232E-03
-.201E+00 -.464E+02 -.374E+02 0.974E-01 0.515E+02 0.403E+02 0.106E+00 -.507E+01 -.294E+01 -.140E-03 -.371E-04 -.215E-04
-.274E+02 -.342E+02 -.468E+02 0.307E+02 0.347E+02 0.516E+02 -.332E+01 -.487E+00 -.479E+01 0.344E-04 0.103E-03 -.382E-03
0.380E+02 -.162E+02 -.444E+02 -.400E+02 0.176E+02 0.498E+02 0.203E+01 -.140E+01 -.535E+01 -.279E-03 -.469E-03 -.716E-04
0.442E+02 -.296E+02 -.177E+02 -.490E+02 0.327E+02 0.182E+02 0.481E+01 -.312E+01 -.472E+00 -.159E-03 0.476E-04 -.441E-03
-.138E+02 0.260E+02 0.251E+02 0.160E+02 -.276E+02 -.302E+02 -.218E+01 0.153E+01 0.509E+01 0.345E-03 0.231E-03 0.420E-04
-.395E+02 0.363E+02 0.211E+02 0.444E+02 -.392E+02 -.216E+02 -.493E+01 0.293E+01 0.503E+00 0.668E-04 0.380E-04 0.415E-03
0.554E+02 0.292E+01 0.318E+02 -.610E+02 -.478E+01 -.362E+02 0.554E+01 0.186E+01 0.435E+01 0.139E-03 0.294E-03 -.307E-03
0.102E+02 -.183E+02 0.170E+02 -.132E+02 0.201E+02 -.218E+02 0.295E+01 -.181E+01 0.485E+01 0.624E-03 0.157E-05 -.121E-03
-----------------------------------------------------------------------------------------------
0.103E+02 0.425E+01 0.596E+02 -.343E-12 0.188E-12 -.547E-12 -.104E+02 -.430E+01 -.595E+02 -.213E-02 0.122E-01 0.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61522 5.98244 11.94097 -0.002251 -0.014316 0.003806
0.30502 6.68453 12.54536 -0.000010 -0.001539 0.003736
0.39544 7.95681 11.96231 0.002252 0.001622 0.003275
12.78972 8.06892 10.92701 -0.007297 -0.004772 -0.002453
1.31688 8.90188 12.39910 0.000155 -0.003563 0.002037
2.12182 8.49070 13.45532 0.006203 -0.000760 0.008570
2.04232 7.21049 0.48447 0.004918 0.011099 0.000264
1.13810 6.25575 0.03531 -0.000776 0.001937 0.005173
2.88389 7.18533 1.70827 -0.002882 -0.009165 0.003542
3.01171 9.32390 0.76137 -0.003142 0.002241 -0.009187
3.64880 9.08485 3.13373 -0.006603 -0.000392 0.005371
4.58802 10.10511 3.27335 -0.006194 -0.006322 -0.002334
4.67998 10.81691 4.47089 -0.001323 -0.004686 0.003137
3.82737 10.48590 5.52211 -0.000758 0.006980 0.008050
2.89232 9.45138 5.39016 -0.004966 0.000947 0.009066
2.80258 8.75160 4.20107 -0.001209 -0.000669 -0.013307
4.47616 12.28177 7.05030 -0.000550 0.002555 -0.000706
5.86434 12.38389 7.08664 -0.008519 -0.004357 -0.003691
6.44363 0.03810 7.67118 -0.007839 0.003147 0.001130
5.63088 1.04096 8.20180 0.003931 0.003215 0.003769
4.23857 0.94667 8.12119 0.001611 0.000213 -0.001395
3.66647 13.29970 7.54166 -0.004832 -0.008541 -0.004371
7.17041 2.05935 9.91606 -0.002992 0.001626 -0.002424
7.29346 3.43144 10.48011 0.005718 0.001737 0.006541
6.34626 4.24895 9.85576 0.005817 0.005021 0.001951
5.66505 3.45177 8.81384 0.006391 -0.005502 -0.002757
6.15092 5.58402 10.19563 -0.000199 0.010239 -0.003841
7.02168 6.06698 11.16454 0.000220 -0.008149 -0.004024
7.99002 5.25697 11.76338 -0.002114 0.005196 0.001488
8.14994 3.90863 11.46619 0.001255 -0.006478 0.000175
8.84697 6.10977 12.61417 0.001513 0.010524 0.004128
7.22319 7.46146 11.63943 0.006636 0.015722 0.002830
9.27801 8.56637 12.60751 -0.003991 0.000716 -0.006190
10.26268 8.50863 0.06206 0.005463 0.009546 -0.000018
11.25366 9.48033 0.10838 -0.009593 -0.000179 -0.005978
11.24025 10.53324 12.73520 0.004718 0.005206 -0.004848
10.22290 10.63591 11.78712 0.001128 -0.004394 -0.003786
9.24378 9.65066 11.71583 0.007841 -0.001263 -0.002977
12.58539 11.97394 0.46238 0.015166 0.000149 -0.000981
0.45273 12.10360 0.84356 0.005605 0.002447 0.009371
0.76672 12.50176 2.14883 -0.003614 -0.001351 -0.006632
13.20337 12.80384 3.03637 0.013561 0.000263 -0.012891
11.87115 12.78065 2.60070 0.006587 0.005532 0.010841
11.55651 12.35195 1.32742 0.000798 -0.002050 -0.013350
12.54520 12.32541 5.32902 -0.003152 0.002336 0.007479
12.60339 13.03729 6.61062 -0.004150 0.000385 -0.000727
0.19148 0.48081 6.54724 -0.000118 -0.001451 -0.000706
0.67484 0.53214 5.12281 0.001898 0.002364 0.007105
0.61381 1.16742 7.68270 -0.003132 -0.003783 -0.003177
13.31395 0.96498 8.83138 -0.002365 -0.003992 -0.002929
12.14693 0.20609 8.80543 0.005224 0.005480 0.004145
11.77851 12.89838 7.71491 -0.003852 -0.005191 -0.005695
11.45245 0.31083 10.10061 -0.006003 -0.009920 -0.019273
0.04536 1.48961 10.24622 -0.008060 -0.006878 -0.009695
11.91621 1.47320 12.26001 -0.006913 0.003275 0.012126
10.56537 1.48717 12.65568 0.007177 0.002515 -0.004888
10.19646 1.93514 0.38529 0.003620 -0.005400 -0.014298
11.16650 2.40005 1.27436 0.011258 0.002712 0.002875
12.51298 2.36147 0.90412 -0.000454 -0.005578 -0.009221
12.88941 1.88969 13.18777 -0.000272 -0.002225 -0.006064
9.77404 3.39217 3.04270 -0.009720 0.003411 -0.001241
8.81590 4.03804 2.25308 0.005032 -0.008192 0.015641
7.75567 4.71775 2.86024 -0.002218 0.000676 0.000539
7.64074 4.75553 4.24849 0.007481 -0.008439 0.004887
8.59434 4.09204 5.03447 -0.002205 0.001907 -0.004895
9.64926 3.41053 4.44032 -0.006934 0.005233 -0.004033
5.40987 5.37163 5.42913 -0.007147 -0.013239 -0.009065
5.13236 6.51109 6.37834 -0.001438 0.004406 -0.001028
6.24043 7.36706 6.36951 -0.010792 -0.000794 0.001733
7.18524 6.88066 5.34146 -0.002889 -0.012049 -0.007474
6.38320 8.44865 7.23560 -0.004258 -0.000965 -0.002541
5.31246 8.65429 8.09385 -0.003722 0.001649 -0.000165
4.16012 7.86628 8.05551 0.004656 -0.005579 -0.007738
4.03819 6.76204 7.20779 -0.005878 -0.001756 -0.001449
3.15919 8.48644 8.97134 -0.017824 -0.004985 0.004426
5.11247 9.75456 9.06719 0.005595 -0.000361 -0.004582
3.05161 10.77715 10.04772 -0.000122 0.004260 0.002817
1.68747 10.93302 9.77894 -0.007421 0.002027 -0.002954
1.01939 12.10256 10.13357 0.000686 -0.003319 -0.000720
1.72440 13.18083 10.67611 0.001547 -0.003585 0.000964
3.05485 12.98212 11.06056 0.000165 -0.001287 0.001550
3.71122 11.78510 10.77328 -0.001008 -0.000012 -0.000107
1.50855 3.62830 10.07903 0.027966 -0.005538 0.022651
0.10346 3.06438 10.24746 0.016112 0.013640 -0.023936
12.57482 3.59713 9.26533 -0.012646 -0.014143 0.018267
12.96870 4.30702 8.18256 0.007120 -0.000229 -0.004780
0.90618 4.52436 7.89468 -0.024400 -0.001992 -0.018612
1.86722 4.17178 8.77750 -0.007040 -0.017165 0.035985
11.08473 5.87870 7.97711 -0.001627 0.015124 -0.007807
10.87387 7.00081 7.05671 -0.001378 -0.000476 0.001258
11.51350 6.70951 5.84287 -0.004956 0.004268 -0.001416
12.29755 5.46291 6.03143 0.003542 0.001218 -0.018122
11.38491 7.53120 4.72510 0.003559 -0.012980 0.006937
10.62820 8.67883 4.93760 0.001826 -0.003104 0.004474
10.10819 9.01572 6.18923 0.001533 -0.003519 -0.000880
10.19002 8.18422 7.29402 0.002264 -0.006156 0.003319
9.32955 10.26195 6.06043 -0.021181 0.023389 0.012216
10.09431 9.65872 3.95565 -0.007956 0.014201 0.008113
8.61121 11.68958 4.17274 0.006080 0.012200 0.017809
7.82233 11.57964 3.02361 0.003781 -0.006589 0.002370
7.03528 12.65350 2.60646 0.003906 0.017308 0.008107
7.03952 0.37110 3.35158 0.006908 0.004456 0.007191
7.87174 0.49404 4.47029 0.003661 -0.012835 -0.008911
8.65836 12.90128 4.87544 -0.002892 0.001729 -0.001176
5.59215 1.73010 1.95265 -0.011030 0.009300 -0.017130
4.40765 2.46403 2.06489 0.000501 0.003183 0.016052
3.75572 2.87232 0.90414 0.005203 -0.005385 0.018559
4.26745 2.54383 13.18337 -0.009587 0.000745 0.001560
5.44904 1.80799 13.09501 -0.005878 -0.001221 -0.002271
6.13070 1.40709 0.70497 0.010761 -0.005598 0.020368
12.07799 6.87207 11.02125 0.004317 0.010453 -0.007152
3.38424 8.50405 1.86213 0.007289 0.004005 0.008363
6.18853 2.14875 8.89496 -0.001590 0.006775 -0.000835
8.41831 7.44829 12.40323 -0.001309 0.001539 -0.001397
13.38013 13.01954 4.43481 0.000945 -0.003041 -0.004680
12.27599 1.05583 10.94383 0.010176 0.009510 0.015348
6.71994 5.62832 4.91882 -0.005805 0.010387 0.005966
3.75702 9.65658 9.50653 0.001307 0.000377 0.000465
12.04781 5.03886 7.38124 0.003028 -0.006200 0.008900
9.30241 10.57070 4.69639 0.002305 -0.003764 0.001984
3.79591 11.10845 6.74509 0.002586 0.003325 0.000998
12.19376 4.85859 12.18373 0.001826 -0.000305 -0.000141
12.54611 8.97358 10.14090 0.002610 -0.007650 0.003528
3.07697 6.25793 2.47981 0.000286 0.016089 -0.000208
3.32222 10.49572 0.61640 0.003127 -0.002224 0.003445
12.26856 11.47824 12.74269 0.002808 0.002236 -0.000376
7.74070 1.04169 10.26906 -0.002089 -0.005274 0.006918
4.82077 3.82943 8.01272 0.001684 0.001630 -0.001331
9.76289 5.74716 13.33502 -0.000889 -0.000704 0.001758
6.52206 8.43649 11.41376 0.000556 -0.001644 -0.004839
10.91884 2.77878 2.58569 0.000727 0.005325 0.005498
11.93019 11.29536 5.08704 0.000522 0.001186 -0.004151
1.51107 1.26177 4.62261 0.000948 -0.002846 -0.004188
10.34419 13.31457 10.35084 -0.004152 0.002686 0.000515
2.28619 3.68786 11.03875 -0.020052 -0.005532 -0.035114
1.22624 0.99957 10.88570 0.000849 -0.005538 0.003548
4.71203 4.42200 5.13942 0.000300 0.008518 0.000576
8.18007 7.44178 4.90338 0.001446 0.001256 -0.001656
2.02421 8.07955 9.19239 0.007023 0.006281 -0.002111
5.92231 10.59886 9.40256 -0.005475 0.001601 -0.000508
6.22187 1.44911 3.15192 0.003631 -0.005009 0.003977
10.53762 5.67855 9.06023 0.003147 -0.002048 0.003713
13.03995 4.89284 5.25112 -0.007299 0.000441 0.011598
8.77334 10.88242 6.96389 0.014939 -0.014673 -0.014606
10.23760 9.67505 2.74805 0.001241 -0.006316 -0.005477
1.36178 9.90732 11.98607 0.003112 0.002434 -0.000924
1.03880 5.27236 0.49538 -0.001241 -0.004801 0.001216
5.22430 10.37206 2.43257 0.001702 0.000872 -0.007632
5.39391 11.63319 4.56423 0.001957 0.000723 0.004402
2.21596 9.23697 6.21804 -0.001230 0.002335 0.003061
2.05680 7.96482 4.08700 0.005238 0.010456 0.003515
6.50884 11.58103 6.73623 0.002932 -0.001675 0.000429
7.52691 0.09493 7.76284 0.008339 0.002391 0.006342
3.61319 1.72525 8.55158 0.001640 0.004508 0.005810
2.58902 13.15528 7.52990 0.005371 0.005073 0.004055
5.39892 6.20565 9.71173 0.009132 0.001230 0.000750
8.92034 3.29808 11.93731 -0.004733 -0.000154 0.000772
10.27002 7.70094 0.78582 -0.000065 -0.000586 0.001952
12.01433 9.43645 0.88591 0.005771 0.000355 0.004858
10.19281 11.48468 11.10689 0.000699 -0.000714 -0.009483
8.45645 9.73710 10.96798 0.003337 -0.000738 -0.002426
1.25242 11.84185 0.15080 0.001491 0.000201 -0.001623
1.80788 12.53337 2.47124 0.001614 0.001058 0.005292
11.07111 13.07468 3.27963 0.002114 0.000333 -0.000865
10.51785 12.28352 1.00663 0.006876 0.002459 -0.003736
1.48092 1.82519 7.65211 0.005232 0.000025 0.003160
10.91220 12.23527 7.74404 -0.005188 -0.004358 0.001772
9.80029 1.11358 11.97778 -0.007178 0.000801 -0.003843
9.14722 1.89757 0.67672 -0.000423 0.002763 0.004638
13.27022 2.67813 1.62292 0.001465 -0.000404 0.005983
0.47796 1.84702 12.93731 -0.008313 0.002542 -0.000475
8.93316 4.07734 1.17384 0.000901 0.000034 -0.013755
7.03120 5.25433 2.24569 -0.000870 -0.003214 -0.002577
8.51703 4.13386 6.12328 -0.007073 0.005276 0.001195
10.40718 2.90454 5.04056 -0.007740 0.007144 0.004851
7.25512 9.10247 7.24449 -0.003248 -0.002177 0.000364
3.14490 6.14133 7.18867 0.002253 0.005492 0.003042
1.11155 10.13359 9.32035 -0.004887 -0.007703 -0.002311
13.42089 12.12826 9.97140 -0.000661 -0.002568 0.002340
3.58559 0.31292 11.57550 -0.002213 -0.005018 -0.000094
4.75179 11.66625 11.06283 -0.002369 -0.005376 -0.001848
13.25345 3.36896 11.25872 -0.002830 0.000074 0.015497
11.51848 3.43619 9.47761 0.006407 0.002642 -0.003139
1.17449 5.00303 6.95298 -0.001069 0.002857 -0.014940
2.91938 4.38116 8.59140 0.016801 -0.000951 -0.010208
11.81325 7.27807 3.75496 0.004666 -0.008425 -0.004353
9.74213 8.43243 8.25643 -0.005205 0.003281 0.004564
7.80051 10.64117 2.47037 -0.003562 -0.003600 0.000702
6.38553 12.54076 1.74036 -0.005018 -0.004547 -0.009129
7.85805 1.43136 5.02278 0.002562 -0.000605 -0.000092
9.28494 12.99444 5.76013 -0.002828 -0.002191 0.002603
4.03064 2.71875 3.05661 0.004850 0.001919 -0.000741
2.83981 3.45986 0.98866 0.006915 -0.003581 -0.000273
5.85927 1.52720 12.12514 -0.003555 -0.005333 -0.014680
7.06587 0.85441 0.62136 -0.009824 0.004169 -0.003027
11.29955 6.61625 10.40508 -0.000987 -0.001641 -0.000635
3.74071 2.86534 12.28728 -0.004302 -0.000854 -0.010611
-----------------------------------------------------------------------------------
total drift: -0.024292 -0.033110 0.047180
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6286815257 eV
energy without entropy= -1428.6773815890 energy(sigma->0) = -1428.64491488
d Force = 0.7223015E-04[ 0.554E-05, 0.139E-03] d Energy = 0.7189948E-04 0.331E-06
d Force =-0.2198954E+00[-0.220E+00,-0.220E+00] d Ewald =-0.2198957E+00 0.297E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1635911E-03 (-0.6524305E-02)
number of electron 692.0000078 magnetization
augmentation part 29.5104207 magnetization
free energy = -0.142862885053E+04 energy without entropy= -0.142867763098E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1050651E-03 (-0.1333352E-03)
number of electron 692.0000078 magnetization
augmentation part 29.5104900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
0.9807
free energy = -0.142862895560E+04 energy without entropy= -0.142867770419E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.7879797E-05 (-0.3358624E-05)
number of electron 692.0000078 magnetization
augmentation part 29.5104900 magnetization
free energy = -0.142862894772E+04 energy without entropy= -0.142867773320E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1523 2 -55.2449 3 -55.2634 4 -57.1746 5 -55.1102
6 -55.3135 7 -55.3290 8 -55.2133 9 -57.2538 10 -57.2738
11 -55.3646 12 -54.4470 13 -54.3285 14 -55.8785 15 -54.3794
16 -54.4974 17 -55.6867 18 -54.2644 19 -54.3668 20 -55.4081
21 -54.4208 22 -54.2584 23 -57.4277 24 -55.5382 25 -55.5347
26 -57.4710 27 -55.4391 28 -55.5445 29 -55.5088 30 -55.3569
31 -57.4036 32 -57.4514 33 -55.3241 34 -54.1326 35 -54.0824
36 -55.4430 37 -53.8903 38 -54.1534 39 -55.5850 40 -54.1503
41 -54.3212 42 -55.2696 43 -54.2818 44 -54.1418 45 -57.3195
46 -55.3443 47 -55.4257 48 -57.3132 49 -55.2935 50 -55.4971
51 -55.2659 52 -55.2117 53 -56.9536 54 -57.5108 55 -55.3810
56 -54.2123 57 -54.3040 58 -55.7119 59 -54.1841 60 -54.2835
61 -55.9915 62 -54.4008 63 -54.5728 64 -55.4169 65 -54.6761
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116 -70.5780 117 -70.6081 118 -70.7026 119 -71.2037 120 -70.8087
121 -77.2675 122 -75.8435 123 -75.8191 124 -75.9552 125 -76.0096
126 -76.8720 127 -76.1014 128 -76.1921 129 -76.1437 130 -76.1543
131 -77.3080 132 -76.0994 133 -75.9485 134 -75.5349 135 -75.7661
136 -77.1989 137 -75.8606 138 -76.0280 139 -76.0167 140 -75.8841
141 -77.1490 142 -76.7069 143 -76.4543 144 -76.0739 145 -75.9985
146 -37.9635 147 -38.1235 148 -37.6325 149 -37.6420 150 -37.7651
151 -37.7717 152 -37.4819 153 -37.5219 154 -37.7620 155 -37.6594
156 -38.4103 157 -38.2176 158 -37.2898 159 -37.4173 160 -36.9710
161 -37.2920 162 -37.3411 163 -37.4344 164 -37.5848 165 -37.4495
166 -38.3009 167 -38.1277 168 -37.2465 169 -37.7299 170 -37.4172
171 -37.4421 172 -37.6380 173 -37.7326 174 -38.0382 175 -37.8635
176 -38.1795 177 -38.2700 178 -37.2830 179 -37.6910 180 -37.3835
181 -37.2089 182 -37.8925 183 -38.1217 184 -38.2045 185 -37.7555
186 -38.3383 187 -38.3735 188 -37.7148 189 -37.7573 190 -37.6084
191 -37.8231 192 -36.8978 193 -37.0610 194 -37.3426 195 -37.5881
196 -39.8477 197 -36.8230
E-fermi : -0.4039 XC(G=0): -7.3465 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
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0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.130 -4.360 -0.450 -0.033 -0.312 -0.105 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.81744 121.52903 -2877.42823 -160.73112 2273.53919 1145.04571
Hartree 6023.12257 9693.27470 6573.69537 -295.68395 1164.33638 220.56256
E(xc) -2772.72889 -2774.47175 -2771.96550 1.04563 5.79585 4.94940
Local -10844.58272-18537.18379-12380.35150 484.24141 -3366.27297 -1284.87272
n-local -1259.77350 -1258.78446 -1258.20359 -8.24480 0.16193 -5.23549
augment 137.11369 139.31877 140.83869 -0.38020 2.27074 0.23022
Kinetic 11613.81952 11704.27726 11659.12455 -18.16949 -81.20581 -76.30467
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0323847 -16.2258530 -18.4758181 2.0774812 -1.3746926 4.3750049
in kB -13.0648037 -10.5822441 -12.0496356 1.3549003 -0.8965527 2.8533088
external PRESSURE = -11.8988944 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.496E+02 -.130E+02 -.773E+02 0.531E+02 0.141E+02 0.796E+02 -.351E+01 -.115E+01 -.228E+01 -.608E-03 0.121E-02 -.559E-03
-.570E+02 0.708E+02 -.960E+02 0.575E+02 -.715E+02 0.966E+02 -.505E+00 0.647E+00 -.586E+00 -.286E-03 0.838E-03 -.186E-02
-.536E+02 -.255E+02 -.188E+02 0.542E+02 0.265E+02 0.186E+02 -.604E+00 -.105E+01 0.215E+00 -.172E-02 0.416E-03 -.909E-03
-.302E+02 -.360E+01 -.498E+01 0.338E+02 0.444E+01 0.762E+01 -.355E+01 -.845E+00 -.264E+01 -.770E-03 0.918E-03 0.159E-02
-.569E+02 -.766E+02 -.324E+01 0.571E+02 0.800E+02 0.157E+01 -.172E+00 -.337E+01 0.168E+01 -.743E-03 0.557E-03 -.150E-03
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-----------------------------------------------------------------------------------------------
0.103E+02 0.422E+01 0.596E+02 0.115E-11 0.176E-11 0.142E-12 -.104E+02 -.429E+01 -.596E+02 0.579E-02 0.248E-01 0.636E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61533 5.98222 11.94112 0.001166 -0.011799 0.006265
0.30512 6.68439 12.54565 -0.001170 0.001830 0.001242
0.39558 7.95673 11.96249 -0.000649 -0.001459 0.002667
12.78980 8.06873 10.92708 -0.005501 -0.004341 -0.001435
1.31695 8.90184 12.39923 0.002089 -0.001332 0.002426
2.12191 8.49077 13.45560 0.001202 -0.001189 0.003170
2.04235 7.21065 0.48485 0.000545 0.006445 -0.002539
1.13809 6.25580 0.03571 0.000848 0.000152 0.006503
2.88380 7.18539 1.70858 -0.000068 0.002596 0.001186
3.01172 9.32396 0.76139 0.000968 -0.000138 -0.002791
3.64861 9.08503 3.13378 -0.001203 0.005774 0.007713
4.58796 10.10524 3.27345 -0.007322 -0.005473 0.002615
4.68000 10.81708 4.47105 -0.005561 -0.009943 0.000913
3.82732 10.48619 5.52235 -0.001777 0.002683 0.000817
2.89208 9.45178 5.39046 0.001705 0.000276 -0.004594
2.80246 8.75204 4.20113 -0.005046 -0.000245 -0.005440
4.47634 12.28212 7.05038 -0.005557 -0.007034 -0.001435
5.86444 12.38399 7.08685 -0.006795 -0.001459 -0.004250
6.44369 0.03826 7.67132 -0.004985 0.001354 0.001831
5.63097 1.04103 8.20193 0.003436 0.008053 0.005459
4.23867 0.94685 8.12129 0.002225 -0.001475 -0.000082
3.66652 13.29979 7.54189 -0.001008 -0.002908 -0.004306
7.17027 2.05939 9.91644 -0.000868 -0.000215 -0.001363
7.29351 3.43149 10.48039 0.004020 0.004299 0.007247
6.34652 4.24910 9.85579 0.004785 0.006777 0.001775
5.66534 3.45194 8.81383 0.006638 -0.006356 -0.003120
6.15128 5.58427 10.19545 0.000345 0.009033 -0.004769
7.02203 6.06725 11.16440 -0.003636 -0.008196 -0.006360
7.99010 5.25726 11.76354 -0.002032 -0.003479 -0.001178
8.14983 3.90876 11.46657 0.004682 -0.007467 0.002299
8.84712 6.10995 12.61414 0.000385 0.011012 0.004883
7.22360 7.46177 11.63901 0.006887 0.009815 0.002952
9.27818 8.56657 12.60735 -0.001455 -0.001256 -0.004057
10.26277 8.50894 0.06212 -0.000396 0.005924 -0.002669
11.25371 9.48048 0.10840 -0.005210 0.000843 -0.000945
11.24052 10.53332 12.73519 0.007374 0.005880 -0.006666
10.22353 10.63582 11.78679 -0.001163 -0.000991 -0.006089
9.24434 9.65074 11.71549 0.003109 -0.005479 -0.004050
12.58571 11.97388 0.46242 0.018861 -0.000203 -0.006355
0.45309 12.10361 0.84351 0.003398 0.003592 0.016859
0.76698 12.50171 2.14896 -0.002528 -0.002878 -0.014916
13.20356 12.80383 3.03625 0.016435 0.001093 -0.006195
11.87151 12.78081 2.60061 -0.000450 0.004364 0.005378
11.55686 12.35214 1.32726 -0.000347 -0.002799 -0.012558
12.54523 12.32545 5.32899 -0.004074 0.001384 0.004945
12.60325 13.03729 6.61062 -0.002025 0.000815 -0.002067
0.19148 0.48075 6.54739 0.000158 -0.003200 -0.007580
0.67496 0.53206 5.12284 0.001799 0.001983 0.008574
0.61395 1.16727 7.68278 -0.008224 -0.006564 -0.002395
13.31390 0.96484 8.83134 -0.001227 -0.003486 -0.001942
12.14681 0.20610 8.80535 0.004674 0.003876 0.003550
11.77833 12.89832 7.71484 -0.004978 -0.005033 -0.005949
11.45230 0.31087 10.10050 -0.005514 -0.008112 -0.017442
0.04533 1.48939 10.24613 -0.008297 -0.003836 -0.005079
11.91601 1.47329 12.25993 0.000326 0.003643 0.010121
10.56536 1.48745 12.65553 -0.005339 -0.001653 -0.007462
10.19638 1.93522 0.38513 0.004059 -0.002019 -0.012272
11.16635 2.40025 1.27426 0.007880 0.000021 -0.000141
12.51270 2.36144 0.90410 0.009767 -0.003431 -0.009881
12.88918 1.88976 13.18773 0.004466 -0.003733 -0.007179
9.77372 3.39237 3.04242 0.000170 -0.002529 0.008114
8.81567 4.03805 2.25310 0.002338 -0.005722 -0.001537
7.75542 4.71767 2.86005 -0.004271 0.000547 0.004089
7.64059 4.75543 4.24827 -0.003667 0.000157 0.005723
8.59411 4.09221 5.03426 -0.000062 -0.000055 0.001585
9.64906 3.41077 4.44007 -0.004660 0.003156 -0.000135
5.40968 5.37151 5.42894 -0.005422 -0.005914 -0.006691
5.13220 6.51091 6.37804 -0.003829 0.007996 0.003465
6.24021 7.36690 6.36927 -0.009778 0.000868 0.002311
7.18511 6.88052 5.34134 -0.003071 -0.008496 -0.007113
6.38293 8.44851 7.23531 -0.002187 0.003153 -0.000438
5.31219 8.65431 8.09354 -0.004654 -0.002588 -0.001536
4.15990 7.86615 8.05527 0.004208 -0.003705 -0.007383
4.03808 6.76191 7.20756 -0.009126 -0.003735 -0.001153
3.15890 8.48631 8.97120 -0.009520 -0.004167 0.001075
5.11223 9.75449 9.06685 0.003439 0.001182 -0.003139
3.05134 10.77694 10.04748 -0.001873 0.006969 0.002711
1.68712 10.93283 9.77864 -0.000332 0.000296 -0.001047
1.01914 12.10224 10.13342 -0.000692 -0.001712 0.001152
1.72422 13.18047 10.67603 0.002327 -0.002460 0.001919
3.05470 12.98190 11.06047 -0.000400 -0.003770 0.000556
3.71105 11.78488 10.77308 -0.000313 -0.002590 -0.000617
1.50891 3.62796 10.07873 0.015010 -0.009492 0.016261
0.10362 3.06431 10.24740 0.014781 0.010985 -0.021959
12.57468 3.59701 9.26553 0.002910 -0.004148 0.004956
12.96871 4.30694 8.18239 0.002321 -0.009317 0.008751
0.90611 4.52410 7.89426 -0.021194 -0.009257 -0.001974
1.86718 4.17125 8.77733 0.001270 -0.008934 0.017142
11.08475 5.87877 7.97726 -0.002326 0.009429 -0.003992
10.87383 7.00074 7.05683 0.000223 -0.000575 0.000685
11.51344 6.70939 5.84292 -0.005249 0.002449 0.001028
12.29741 5.46269 6.03153 0.001080 0.004569 -0.015962
11.38488 7.53102 4.72519 0.003206 -0.010464 0.001951
10.62811 8.67873 4.93782 0.003674 -0.005135 0.002332
10.10811 9.01564 6.18940 0.000909 -0.002329 0.000507
10.19007 8.18413 7.29425 -0.001006 -0.002257 0.006016
9.32941 10.26207 6.06053 -0.011060 0.008444 0.008564
10.09419 9.65870 3.95583 -0.006127 0.009526 0.007391
8.61108 11.68979 4.17291 0.009475 -0.000432 0.016003
7.82224 11.57970 3.02371 0.008611 -0.004939 0.009625
7.03550 12.65366 2.60670 -0.006104 0.011902 -0.008514
7.03978 0.37114 3.35150 0.003562 0.012132 0.009765
7.87175 0.49401 4.47020 0.007958 -0.005016 -0.000713
8.65830 12.90134 4.87555 -0.001982 0.001052 -0.000503
5.59222 1.73015 1.95258 -0.007589 0.009065 -0.007757
4.40800 2.46419 2.06528 -0.006426 0.006017 0.006442
3.75575 2.87229 0.90450 0.006626 -0.005271 0.017920
4.26712 2.54362 13.18352 -0.012036 0.002398 0.008255
5.44852 1.80782 13.09511 0.002577 -0.005728 -0.005365
6.13053 1.40710 0.70506 0.007152 -0.005616 0.011109
12.07813 6.87187 11.02136 0.003507 0.008810 -0.007027
3.38438 8.50421 1.86229 0.003196 -0.000019 0.003583
6.18873 2.14890 8.89507 -0.003490 0.004729 -0.001843
8.41844 7.44838 12.40309 0.004245 0.011258 0.000662
13.38026 13.01946 4.43474 0.001950 -0.000515 -0.000801
12.27587 1.05578 10.94380 0.010406 0.010038 0.013511
6.71952 5.62846 4.91863 0.006871 -0.000127 -0.003155
3.75677 9.65648 9.50627 0.001726 -0.001181 0.000061
12.04780 5.03872 7.38135 -0.002402 -0.000534 0.007495
9.30232 10.57060 4.69662 -0.002302 0.006371 -0.006631
3.79598 11.10859 6.74510 0.006044 0.012964 0.009855
12.19398 4.85839 12.18394 0.000628 -0.001862 -0.000477
12.54616 8.97333 10.14090 0.002807 -0.008198 0.004141
3.07690 6.25829 2.48025 0.000600 0.007637 0.004457
3.32242 10.49567 0.61638 0.003202 0.001917 0.001767
12.26894 11.47810 12.74265 0.003565 0.003884 0.002876
7.74027 1.04162 10.26973 -0.003388 -0.003644 0.006362
4.82116 3.82955 8.01257 0.001920 0.002275 -0.001316
9.76302 5.74733 13.33498 0.000803 -0.000442 0.002991
6.52267 8.43678 11.41297 -0.001383 0.002551 -0.005221
10.91865 2.77906 2.58536 -0.001715 0.007583 0.011566
11.93021 11.29544 5.08683 -0.000009 0.001092 -0.002946
1.51132 1.26163 4.62274 -0.000021 -0.003151 -0.003776
10.34397 13.31479 10.35073 -0.005459 0.001654 -0.000132
2.28672 3.68721 11.03807 -0.011689 -0.005276 -0.023793
1.22605 0.99920 10.88587 -0.000118 -0.005670 0.001635
4.71189 4.42199 5.13927 -0.004271 0.001062 -0.001798
8.18008 7.44161 4.90341 -0.000159 -0.000556 -0.001176
2.02404 8.07944 9.19226 0.001167 0.004134 -0.000657
5.92196 10.59887 9.40222 -0.004228 0.002229 -0.000550
6.22228 1.44929 3.15178 0.003980 -0.004883 0.004959
10.53760 5.67846 9.06043 0.005648 -0.000004 -0.000950
13.03975 4.89256 5.25133 -0.004412 -0.001547 0.007253
8.77345 10.88230 6.96400 0.007648 -0.005950 -0.005825
10.23745 9.67468 2.74818 -0.000144 -0.003895 -0.002746
1.36194 9.90730 11.98600 0.002891 -0.000570 0.000493
1.03877 5.27227 0.49573 -0.000519 -0.001383 0.000635
5.22428 10.37207 2.43274 0.002943 0.001485 -0.009077
5.39396 11.63317 4.56454 0.004298 0.003243 0.003981
2.21587 9.23729 6.21819 -0.005010 0.001506 0.007163
2.05668 7.96527 4.08707 0.004606 0.010273 0.003610
6.50898 11.58121 6.73646 0.003023 -0.002815 0.000037
7.52698 0.09518 7.76309 0.007861 0.001968 0.006045
3.61348 1.72550 8.55178 0.000477 0.004644 0.005796
2.58916 13.15555 7.53011 0.002153 0.003563 0.003796
5.39947 6.20598 9.71123 0.010274 0.000340 0.001690
8.92018 3.29798 11.93779 -0.007707 0.003175 -0.000308
10.26980 7.70131 0.78596 0.000614 -0.000281 0.002170
12.01427 9.43659 0.88615 0.004514 0.000899 0.003137
10.19328 11.48450 11.10641 0.002362 -0.001058 -0.008602
8.45700 9.73700 10.96759 0.004799 0.000315 -0.002370
1.25274 11.84182 0.15084 0.003596 -0.000357 -0.003216
1.80807 12.53333 2.47155 0.002129 0.000902 0.005049
11.07139 13.07479 3.27939 0.001501 0.001211 0.000558
10.51825 12.28372 1.00625 0.007019 0.002989 -0.002733
1.48103 1.82488 7.65221 0.008425 0.002393 0.003334
10.91193 12.23521 7.74403 -0.003336 -0.002938 0.001505
9.80008 1.11389 11.97758 -0.003237 0.002448 -0.001048
9.14720 1.89794 0.67669 -0.001924 0.001684 0.003499
13.27012 2.67814 1.62288 -0.001332 -0.001484 0.004056
0.47783 1.84686 12.93710 -0.012664 0.003309 0.001866
8.93292 4.07727 1.17367 0.000169 0.000088 -0.008412
7.03086 5.25395 2.24552 -0.002909 -0.001216 -0.004383
8.51660 4.13412 6.12319 -0.005676 0.004651 -0.003265
10.40691 2.90486 5.04067 -0.009148 0.008338 0.001201
7.25488 9.10242 7.24436 -0.005022 -0.004264 -0.000505
3.14477 6.14108 7.18855 0.004457 0.007084 0.002992
1.11132 10.13334 9.32016 -0.006366 -0.008771 -0.003329
13.42064 12.12799 9.97148 -0.002031 -0.002308 0.001897
3.58548 0.31262 11.57549 -0.002820 -0.004630 -0.000349
4.75172 11.66589 11.06254 -0.005274 -0.004704 -0.002422
13.25385 3.36889 11.25880 -0.002450 -0.000642 0.014276
11.51852 3.43640 9.47791 0.000421 0.001333 -0.001687
1.17427 5.00281 6.95275 0.001366 0.004904 -0.019821
2.91959 4.38066 8.59072 0.007024 -0.003272 -0.007129
11.81329 7.27779 3.75487 0.001890 -0.006366 0.001551
9.74220 8.43238 8.25685 -0.002820 0.001964 -0.000510
7.80034 10.64135 2.47052 -0.003386 -0.007032 -0.000997
6.38567 12.54089 1.74036 -0.000587 -0.003314 -0.002857
7.85829 1.43141 5.02283 0.001486 -0.004044 -0.003232
9.28484 12.99441 5.76028 -0.003150 -0.001456 0.002657
4.03105 2.71905 3.05686 0.004953 0.002336 0.002426
2.83996 3.46000 0.98898 0.006587 -0.003712 0.000938
5.85866 1.52693 12.12507 -0.005009 -0.004693 -0.010800
7.06548 0.85430 0.62127 -0.006453 0.002817 -0.003152
11.29961 6.61606 10.40525 -0.000017 -0.001295 -0.000245
3.74040 2.86512 12.28752 -0.006414 -0.000274 -0.011970
-----------------------------------------------------------------------------------
total drift: -0.023524 -0.038602 0.046702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6289477191 eV
energy without entropy= -1428.6777331960 energy(sigma->0) = -1428.64520954
d Force = 0.2665554E-03[ 0.205E-03, 0.328E-03] d Energy = 0.2661934E-03 0.362E-06
d Force =-0.7607149E+00[-0.761E+00,-0.761E+00] d Ewald =-0.7607152E+00 0.359E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000266 1 .order -0.000267 -0.000328 -0.000205
(g-gl).g = 0.145E-02 g.g = 0.136E-02 gl.gl = 0.135E-02
g(Force) = 0.136E-02 g(Stress)= 0.000E+00 ortho = 0.259E-04
gamma = 1.07411
trial = 0.23580
opt step = 0.62826 (harmonic = 0.62826) maximal distance =0.00177227
next E = -1428.629119 (d E = -0.00044)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1276419E-03 (-0.1807275E-01)
number of electron 692.0000075 magnetization
augmentation part 29.5110187 magnetization
free energy = -0.142862882796E+04 energy without entropy= -0.142867774671E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2914289E-03 (-0.3702050E-03)
number of electron 692.0000075 magnetization
augmentation part 29.5110901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
0.9872
free energy = -0.142862911939E+04 energy without entropy= -0.142867804919E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2184806E-04 (-0.9533545E-05)
number of electron 692.0000075 magnetization
augmentation part 29.5110407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
0.9794 2.0110
free energy = -0.142862909754E+04 energy without entropy= -0.142867807328E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2481611E-06 (-0.4618956E-05)
number of electron 692.0000075 magnetization
augmentation part 29.5110407 magnetization
free energy = -0.142862909779E+04 energy without entropy= -0.142867805845E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1529 2 -55.2453 3 -55.2642 4 -57.1757 5 -55.1111
6 -55.3141 7 -55.3297 8 -55.2139 9 -57.2528 10 -57.2724
11 -55.3617 12 -54.4447 13 -54.3259 14 -55.8761 15 -54.3767
16 -54.4953 17 -55.6865 18 -54.2649 19 -54.3670 20 -55.4082
21 -54.4210 22 -54.2588 23 -57.4277 24 -55.5382 25 -55.5347
26 -57.4713 27 -55.4394 28 -55.5444 29 -55.5090 30 -55.3573
31 -57.4038 32 -57.4512 33 -55.3247 34 -54.1329 35 -54.0828
36 -55.4441 37 -53.8907 38 -54.1537 39 -55.5863 40 -54.1510
41 -54.3215 42 -55.2705 43 -54.2828 44 -54.1434 45 -57.3198
46 -55.3450 47 -55.4263 48 -57.3136 49 -55.2935 50 -55.4975
51 -55.2663 52 -55.2122 53 -56.9535 54 -57.5106 55 -55.3809
56 -54.2120 57 -54.3035 58 -55.7120 59 -54.1842 60 -54.2840
61 -55.9922 62 -54.4011 63 -54.5726 64 -55.4172 65 -54.6772
66 -54.5178 67 -57.2301 68 -55.4009 69 -55.4009 70 -57.2926
71 -55.2417 72 -55.3439 73 -55.3945 74 -55.3244 75 -57.3332
76 -57.1762 77 -55.3206 78 -54.1838 79 -54.2386 80 -55.7624
81 -54.1502 82 -54.2000 83 -56.4655 84 -55.0503 85 -55.0435
86 -56.0594 87 -55.1967 88 -54.6351 89 -57.8860 90 -55.6141
91 -55.6199 92 -57.7316 93 -55.4264 94 -55.4535 95 -55.4354
96 -55.4147 97 -57.3603 98 -57.3072 99 -55.4600 100 -54.5558
101 -54.4422 102 -55.8768 103 -54.3260 104 -54.5320 105 -55.4748
106 -53.8035 107 -53.8674 108 -53.6638 109 -53.9910 110 -54.0615
111 -70.2762 112 -70.6296 113 -70.9095 114 -70.8757 115 -70.7032
116 -70.5778 117 -70.6074 118 -70.7014 119 -71.2030 120 -70.8087
121 -77.2662 122 -75.8439 123 -75.8204 124 -75.9557 125 -76.0086
126 -76.8728 127 -76.1008 128 -76.1929 129 -76.1438 130 -76.1546
131 -77.3113 132 -76.0996 133 -75.9486 134 -75.5344 135 -75.7676
136 -77.1994 137 -75.8600 138 -76.0278 139 -76.0159 140 -75.8847
141 -77.1454 142 -76.7055 143 -76.4551 144 -76.0755 145 -75.9993
146 -37.9627 147 -38.1225 148 -37.6317 149 -37.6416 150 -37.7660
151 -37.7700 152 -37.4835 153 -37.5220 154 -37.7624 155 -37.6620
156 -38.4096 157 -38.2157 158 -37.2901 159 -37.4165 160 -36.9711
161 -37.2920 162 -37.3423 163 -37.4344 164 -37.5868 165 -37.4512
166 -38.3033 167 -38.1273 168 -37.2440 169 -37.7303 170 -37.4161
171 -37.4405 172 -37.6365 173 -37.7345 174 -38.0379 175 -37.8637
176 -38.1787 177 -38.2675 178 -37.2826 179 -37.6908 180 -37.3841
181 -37.2077 182 -37.8917 183 -38.1243 184 -38.2076 185 -37.7500
186 -38.3359 187 -38.3708 188 -37.7173 189 -37.7537 190 -37.6061
191 -37.8238 192 -36.8988 193 -37.0604 194 -37.3402 195 -37.5898
196 -39.8477 197 -36.8238
E-fermi : -0.4046 XC(G=0): -7.3465 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9964 2.00000
2 -22.6768 2.00000
3 -22.6622 2.00000
4 -22.6265 2.00000
5 -22.6252 2.00000
6 -22.5764 2.00000
7 -22.5694 2.00000
8 -22.5427 2.00000
9 -22.4725 2.00000
10 -22.4493 2.00000
11 -22.4066 2.00000
12 -22.4037 2.00000
13 -22.3521 2.00000
14 -22.2954 2.00000
15 -22.2273 2.00000
16 -22.1021 2.00000
17 -22.0862 2.00000
18 -21.9875 2.00000
19 -21.9360 2.00000
20 -21.9042 2.00000
21 -21.8822 2.00000
22 -21.8685 2.00000
23 -21.7997 2.00000
24 -21.7425 2.00000
25 -21.5025 2.00000
26 -20.2869 2.00000
27 -19.9528 2.00000
28 -19.8889 2.00000
29 -19.8808 2.00000
30 -19.7773 2.00000
31 -19.7375 2.00000
32 -19.7371 2.00000
33 -19.6980 2.00000
34 -19.6528 2.00000
35 -19.3856 2.00000
36 -18.1702 2.00000
37 -18.1034 2.00000
38 -17.9790 2.00000
39 -17.9323 2.00000
40 -17.7566 2.00000
41 -17.2884 2.00000
42 -17.1366 2.00000
43 -17.1204 2.00000
44 -16.9827 2.00000
45 -16.9078 2.00000
46 -16.8488 2.00000
47 -16.7680 2.00000
48 -16.6913 2.00000
49 -16.5941 2.00000
50 -16.4116 2.00000
51 -16.0276 2.00000
52 -15.9582 2.00000
53 -15.8631 2.00000
54 -15.7567 2.00000
55 -15.6268 2.00000
56 -15.3679 2.00000
57 -15.2795 2.00000
58 -15.2529 2.00000
59 -15.0694 2.00000
60 -15.0134 2.00000
61 -14.9962 2.00000
62 -14.7882 2.00000
63 -14.7574 2.00000
64 -14.7268 2.00000
65 -14.4264 2.00000
66 -14.3433 2.00000
67 -14.2926 2.00000
68 -14.2234 2.00000
69 -14.1997 2.00000
70 -14.1797 2.00000
71 -14.0911 2.00000
72 -14.0297 2.00000
73 -13.9916 2.00000
74 -13.9748 2.00000
75 -13.9306 2.00000
76 -13.8714 2.00000
77 -13.7149 2.00000
78 -13.6516 2.00000
79 -13.4936 2.00000
80 -13.3886 2.00000
81 -13.0476 2.00000
82 -12.9239 2.00000
83 -12.8914 2.00000
84 -12.7899 2.00000
85 -12.6650 2.00000
86 -12.5702 2.00000
87 -12.5529 2.00000
88 -12.5093 2.00000
89 -12.4496 2.00000
90 -12.2893 2.00000
91 -12.1761 2.00000
92 -12.0075 2.00000
93 -11.9702 2.00000
94 -11.7465 2.00000
95 -11.7052 2.00000
96 -11.6255 2.00000
97 -11.4694 2.00000
98 -11.4543 2.00000
99 -11.3291 2.00000
100 -11.2094 2.00000
101 -11.1712 2.00000
102 -11.0737 2.00000
103 -11.0470 2.00000
104 -10.9966 2.00000
105 -10.9793 2.00000
106 -10.9014 2.00000
107 -10.8367 2.00000
108 -10.6950 2.00000
109 -10.6559 2.00000
110 -10.5725 2.00000
111 -10.5516 2.00000
112 -10.5325 2.00000
113 -10.4218 2.00000
114 -10.3798 2.00000
115 -10.3387 2.00000
116 -10.2725 2.00000
117 -10.2675 2.00000
118 -10.2071 2.00000
119 -10.1876 2.00000
120 -10.1085 2.00000
121 -10.0582 2.00000
122 -10.0068 2.00000
123 -9.9214 2.00000
124 -9.8023 2.00000
125 -9.7127 2.00000
126 -9.5759 2.00000
127 -9.4761 2.00000
128 -9.4194 2.00000
129 -9.3293 2.00000
130 -9.2198 2.00000
131 -9.1767 2.00000
132 -9.1187 2.00000
133 -9.0998 2.00000
134 -9.0457 2.00000
135 -8.9529 2.00000
136 -8.8643 2.00000
137 -8.8200 2.00000
138 -8.8032 2.00000
139 -8.7889 2.00000
140 -8.7111 2.00000
141 -8.7016 2.00000
142 -8.4656 2.00000
143 -8.4017 2.00000
144 -8.3535 2.00000
145 -8.2859 2.00000
146 -8.1453 2.00000
147 -8.1078 2.00000
148 -8.0796 2.00000
149 -8.0173 2.00000
150 -7.9034 2.00000
151 -7.8671 2.00000
152 -7.8475 2.00000
153 -7.8008 2.00000
154 -7.7853 2.00000
155 -7.7130 2.00000
156 -7.6719 2.00000
157 -7.6274 2.00000
158 -7.5767 2.00000
159 -7.5320 2.00000
160 -7.4263 2.00000
161 -7.3946 2.00000
162 -7.3470 2.00000
163 -7.3014 2.00000
164 -7.2177 2.00000
165 -7.1943 2.00000
166 -7.1587 2.00000
167 -7.1431 2.00000
168 -7.1227 2.00000
169 -7.1176 2.00000
170 -7.1024 2.00000
171 -7.0543 2.00000
172 -7.0319 2.00000
173 -7.0202 2.00000
174 -7.0040 2.00000
175 -6.9628 2.00000
176 -6.9359 2.00000
177 -6.9126 2.00000
178 -6.8894 2.00000
179 -6.8548 2.00000
180 -6.8244 2.00000
181 -6.8160 2.00000
182 -6.7984 2.00000
183 -6.7498 2.00000
184 -6.7422 2.00000
185 -6.6915 2.00000
186 -6.6853 2.00000
187 -6.6620 2.00000
188 -6.6381 2.00000
189 -6.5909 2.00000
190 -6.5706 2.00000
191 -6.5242 2.00000
192 -6.4808 2.00000
193 -6.4620 2.00000
194 -6.4411 2.00000
195 -6.3979 2.00000
196 -6.3848 2.00000
197 -6.3795 2.00000
198 -6.3581 2.00000
199 -6.3371 2.00000
200 -6.2948 2.00000
201 -6.2704 2.00000
202 -6.2267 2.00000
203 -6.1957 2.00000
204 -6.1803 2.00000
205 -6.1463 2.00000
206 -6.1254 2.00000
207 -6.1069 2.00000
208 -6.1030 2.00000
209 -6.0522 2.00000
210 -6.0260 2.00000
211 -6.0039 2.00000
212 -5.9957 2.00000
213 -5.9530 2.00000
214 -5.9446 2.00000
215 -5.9186 2.00000
216 -5.9100 2.00000
217 -5.8920 2.00000
218 -5.8692 2.00000
219 -5.8527 2.00000
220 -5.8298 2.00000
221 -5.7993 2.00000
222 -5.7715 2.00000
223 -5.7544 2.00000
224 -5.7131 2.00000
225 -5.6886 2.00000
226 -5.6831 2.00000
227 -5.6387 2.00000
228 -5.6206 2.00000
229 -5.5789 2.00000
230 -5.5509 2.00000
231 -5.5336 2.00000
232 -5.5187 2.00000
233 -5.5166 2.00000
234 -5.4609 2.00000
235 -5.4507 2.00000
236 -5.4020 2.00000
237 -5.3815 2.00000
238 -5.3589 2.00000
239 -5.3302 2.00000
240 -5.3089 2.00000
241 -5.2866 2.00000
242 -5.2580 2.00000
243 -5.2408 2.00000
244 -5.2047 2.00000
245 -5.1920 2.00000
246 -5.1772 2.00000
247 -5.1184 2.00000
248 -5.1052 2.00000
249 -5.0915 2.00000
250 -5.0805 2.00000
251 -5.0574 2.00000
252 -5.0108 2.00000
253 -4.9788 2.00000
254 -4.9635 2.00000
255 -4.9414 2.00000
256 -4.9197 2.00000
257 -4.8551 2.00000
258 -4.8427 2.00000
259 -4.8162 2.00000
260 -4.7840 2.00000
261 -4.7694 2.00000
262 -4.7396 2.00000
263 -4.6961 2.00000
264 -4.6449 2.00000
265 -4.6312 2.00000
266 -4.5635 2.00000
267 -4.4910 2.00000
268 -4.3975 2.00000
269 -4.3461 2.00000
270 -4.3183 2.00000
271 -4.2985 2.00000
272 -4.1485 2.00000
273 -4.1419 2.00000
274 -4.1138 2.00000
275 -4.0811 2.00000
276 -3.9927 2.00000
277 -3.9920 2.00000
278 -3.8677 2.00000
279 -3.8115 2.00000
280 -3.7132 2.00000
281 -3.6050 2.00000
282 -3.5639 2.00000
283 -3.4561 2.00000
284 -3.4473 2.00000
285 -3.4241 2.00000
286 -3.4117 2.00000
287 -3.2730 2.00000
288 -3.1402 2.00000
289 -3.0568 2.00000
290 -2.9873 2.00000
291 -2.9370 2.00000
292 -2.9110 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3812.90027 120.96495 -2875.51540 -160.66948 2273.77283 1145.91945
Hartree 6023.24419 9693.36000 6574.80164 -295.63345 1164.39938 221.14633
E(xc) -2772.74343 -2774.48732 -2771.97340 1.04591 5.79648 4.95069
Local -10844.60098-18536.76287-12383.27745 484.11985 -3366.51337 -1286.32540
n-local -1259.77797 -1258.78901 -1258.21798 -8.23939 0.16651 -5.23980
augment 137.11395 139.32141 140.83896 -0.38029 2.26908 0.22867
Kinetic 11613.93276 11704.42150 11659.07394 -18.20798 -81.22126 -76.31548
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9173681 -16.1569753 -18.4552999 2.0351729 -1.3303484 4.3644680
in kB -12.9897916 -10.5373231 -12.0362539 1.3273075 -0.8676321 2.8464368
external PRESSURE = -11.8544562 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.395E+02 0.363E+02 0.211E+02 0.445E+02 -.393E+02 -.216E+02 -.493E+01 0.294E+01 0.506E+00 -.114E-02 0.700E-03 0.162E-02
0.554E+02 0.293E+01 0.318E+02 -.609E+02 -.479E+01 -.361E+02 0.554E+01 0.186E+01 0.435E+01 -.364E-03 -.402E-03 -.337E-03
0.103E+02 -.183E+02 0.169E+02 -.132E+02 0.201E+02 -.218E+02 0.295E+01 -.181E+01 0.485E+01 0.107E-02 -.595E-03 0.131E-02
-----------------------------------------------------------------------------------------------
0.105E+02 0.422E+01 0.598E+02 -.266E-12 -.110E-11 -.348E-12 -.104E+02 -.425E+01 -.597E+02 -.579E-01 -.102E-01 -.492E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61551 5.98184 11.94137 0.006402 -0.004283 0.008104
0.30528 6.68416 12.54612 -0.003480 0.008684 -0.004456
0.39581 7.95660 11.96278 -0.005332 -0.007604 0.001830
12.78993 8.06843 10.92719 -0.002259 -0.003711 0.000956
1.31707 8.90176 12.39944 0.005722 0.002507 0.003438
2.12205 8.49088 13.45608 -0.007394 -0.002655 -0.007725
2.04239 7.21092 0.48549 -0.006720 -0.001806 -0.007865
1.13807 6.25587 0.03637 0.004366 -0.002435 0.007509
2.88364 7.18549 1.70909 0.004920 0.023401 -0.002976
3.01175 9.32407 0.76143 0.008078 -0.004375 0.008249
3.64829 9.08534 3.13388 0.008473 0.015403 0.012666
4.58786 10.10546 3.27361 -0.008927 -0.004422 0.010625
4.68005 10.81735 4.47133 -0.012910 -0.019211 -0.002791
3.82724 10.48667 5.52274 -0.003048 -0.004876 -0.012772
2.89166 9.45245 5.39095 0.013882 -0.002315 -0.027841
2.80225 8.75277 4.20121 -0.010753 -0.000321 0.008661
4.47663 12.28270 7.05050 -0.015519 -0.024826 -0.003921
5.86460 12.38416 7.08721 -0.003419 0.003251 -0.005281
6.44379 0.03853 7.67154 0.000379 -0.002230 0.001608
5.63113 1.04114 8.20214 0.002897 0.017118 0.008357
4.23884 0.94715 8.12146 0.002562 -0.004473 0.000834
3.66662 13.29993 7.54227 0.005444 0.006913 -0.004655
7.17003 2.05945 9.91709 0.003693 -0.003900 -0.000385
7.29359 3.43158 10.48087 0.001714 0.008112 0.006899
6.34695 4.24934 9.85585 0.002508 0.009433 0.002044
5.66582 3.45223 8.81382 0.006237 -0.007721 -0.003710
6.15188 5.58469 10.19514 0.000957 0.007219 -0.005502
7.02260 6.06771 11.16416 -0.010388 -0.009580 -0.010198
7.99024 5.25776 11.76380 -0.002067 -0.018637 -0.005921
8.14966 3.90897 11.46720 0.010009 -0.008147 0.004145
8.84736 6.11025 12.61409 -0.001188 0.012247 0.006116
7.22429 7.46228 11.63832 0.007459 0.000834 0.005088
9.27846 8.56690 12.60708 0.003530 -0.003771 -0.000732
10.26291 8.50945 0.06222 -0.013351 -0.003162 -0.008125
11.25379 9.48074 0.10844 0.003422 0.004209 0.005841
11.24096 10.53344 12.73516 0.010699 0.004433 -0.009206
10.22456 10.63567 11.78624 -0.003381 0.007123 -0.007596
9.24529 9.65087 11.71493 -0.006883 -0.015005 -0.002789
12.58623 11.97378 0.46248 0.025429 0.001018 -0.012834
0.45371 12.10363 0.84343 -0.002611 0.005202 0.028523
0.76741 12.50163 2.14916 -0.001006 -0.005022 -0.028018
13.20387 12.80383 3.03605 0.021540 0.002252 0.004653
11.87211 12.78108 2.60045 -0.012192 0.001828 -0.003841
11.55744 12.35245 1.32700 -0.002986 -0.004361 -0.009627
12.54530 12.32550 5.32893 -0.005241 -0.000364 0.000600
12.60303 13.03729 6.61062 0.002326 0.001613 -0.004803
0.19146 0.48066 6.54765 -0.000092 -0.006532 -0.019770
0.67516 0.53193 5.12288 0.001108 0.001538 0.010845
0.61420 1.16701 7.68292 -0.017096 -0.010484 -0.001108
13.31382 0.96462 8.83129 0.000649 -0.002490 -0.000702
12.14661 0.20611 8.80522 0.003818 0.000678 0.002002
11.77802 12.89822 7.71474 -0.006154 -0.003796 -0.004124
11.45206 0.31092 10.10030 -0.003772 -0.004963 -0.013758
0.04529 1.48904 10.24600 -0.009235 0.000900 0.002807
11.91568 1.47344 12.25979 0.012435 0.003780 0.007068
10.56535 1.48793 12.65528 -0.025918 -0.010005 -0.012936
10.19626 1.93535 0.38487 0.004961 0.003615 -0.006990
11.16610 2.40058 1.27409 0.001666 -0.005716 -0.006489
12.51225 2.36140 0.90408 0.026628 0.000685 -0.010114
12.88880 1.88986 13.18766 0.012983 -0.006968 -0.009789
9.77319 3.39271 3.04194 0.017515 -0.012463 0.024638
8.81528 4.03807 2.25313 -0.001558 -0.001002 -0.032015
7.75500 4.71755 2.85973 -0.005785 0.000941 0.011434
7.64035 4.75527 4.24790 -0.021881 0.016764 0.007451
8.59374 4.09249 5.03390 0.004315 -0.003924 0.013991
9.64874 3.41116 4.43967 0.000118 -0.001091 0.006690
5.40935 5.37133 5.42862 -0.001870 0.006826 -0.002597
5.13192 6.51061 6.37754 -0.008562 0.012788 0.010588
6.23985 7.36665 6.36889 -0.007025 0.003518 0.003700
7.18490 6.88029 5.34115 -0.002141 -0.002049 -0.006716
6.38247 8.44827 7.23482 0.002433 0.009076 0.002629
5.31175 8.65435 8.09301 -0.006062 -0.009964 -0.002774
4.15954 7.86594 8.05487 0.005232 -0.000308 -0.005763
4.03790 6.76169 7.20718 -0.014127 -0.007384 -0.000379
3.15842 8.48609 8.97096 0.006573 -0.002556 -0.004804
5.11184 9.75436 9.06627 -0.001634 0.003667 0.000096
3.05091 10.77660 10.04708 -0.004320 0.011020 0.003605
1.68655 10.93250 9.77815 0.013350 -0.003169 0.002335
1.01872 12.10171 10.13318 -0.000597 0.006352 0.003593
1.72392 13.17987 10.67589 0.004077 0.000394 0.003366
3.05446 12.98154 11.06032 -0.000741 -0.007012 -0.000977
3.71078 11.78451 10.77275 0.001332 -0.006066 -0.001473
1.50951 3.62740 10.07825 -0.010127 -0.014724 0.004054
0.10388 3.06421 10.24730 0.012405 0.006589 -0.018014
12.57445 3.59679 9.26586 0.029998 0.013620 -0.019345
12.96872 4.30679 8.18213 -0.006539 -0.025503 0.033747
0.90598 4.52368 7.89355 -0.013411 -0.020737 0.028130
1.86711 4.17038 8.77703 0.013663 0.009933 -0.017305
11.08477 5.87888 7.97751 -0.004083 -0.001278 0.003167
10.87375 7.00061 7.05703 0.003338 -0.000859 -0.001128
11.51333 6.70918 5.84301 -0.005579 -0.000783 0.006206
12.29719 5.46233 6.03171 -0.003899 0.010876 -0.010636
11.38484 7.53071 4.72534 0.002607 -0.004911 -0.007513
10.62795 8.67858 4.93818 0.007579 -0.007465 -0.003634
10.10799 9.01551 6.18967 -0.000279 -0.000207 0.003222
10.19015 8.18398 7.29463 -0.007338 0.004710 0.009577
9.32917 10.26228 6.06070 0.007934 -0.018921 0.001239
10.09398 9.65867 3.95613 -0.002703 0.001427 0.004241
8.61086 11.69012 4.17320 0.015829 -0.022035 0.014589
7.82210 11.57981 3.02387 0.016065 -0.002553 0.018961
7.03587 12.65394 2.60709 -0.021978 -0.001028 -0.038437
7.04021 0.37122 3.35137 -0.004176 0.028853 0.012657
7.87177 0.49397 4.47004 0.016503 0.008667 0.016664
8.65820 12.90145 4.87574 0.000330 0.001998 0.002388
5.59235 1.73023 1.95245 0.000866 0.006925 0.011913
4.40858 2.46444 2.06592 -0.022798 0.012357 -0.012553
3.75581 2.87223 0.90511 0.008548 -0.005007 0.018464
4.26656 2.54326 13.18378 -0.017041 0.007830 0.020212
5.44766 1.80753 13.09526 0.021597 -0.014527 -0.010201
6.13026 1.40712 0.70521 0.002259 -0.006192 -0.010460
12.07838 6.87155 11.02154 0.001818 0.006585 -0.006661
3.38461 8.50447 1.86257 -0.004386 -0.007192 -0.004855
6.18908 2.14914 8.89525 -0.007000 0.001464 -0.003446
8.41864 7.44852 12.40285 0.013197 0.027395 0.004718
13.38047 13.01932 4.43462 0.003193 0.003996 0.005990
12.27567 1.05570 10.94375 0.010989 0.010390 0.009172
6.71881 5.62867 4.91833 0.029416 -0.018691 -0.017770
3.75635 9.65630 9.50584 0.004079 -0.003958 -0.000387
12.04779 5.03848 7.38154 -0.011576 0.008961 0.004876
9.30218 10.57044 4.69700 -0.010450 0.024265 -0.021520
3.79611 11.10881 6.74511 0.011890 0.029667 0.025968
12.19435 4.85805 12.18431 -0.003297 -0.005932 -0.001496
12.54625 8.97292 10.14089 0.002582 -0.008532 0.006174
3.07678 6.25889 2.48096 0.002308 -0.009387 0.012797
3.32276 10.49559 0.61634 0.002562 0.009834 -0.001221
12.26958 11.47788 12.74259 0.005563 0.008403 0.005891
7.73955 1.04150 10.27083 -0.003959 -0.000381 0.002606
4.82180 3.82975 8.01233 0.001789 0.002149 0.000685
9.76324 5.74761 13.33489 0.003055 -0.000700 0.005102
6.52368 8.43725 11.41165 -0.007617 0.009084 -0.002875
10.91834 2.77953 2.58480 -0.006374 0.010602 0.022783
11.93024 11.29557 5.08647 -0.000578 0.000914 -0.000475
1.51174 1.26141 4.62297 -0.003202 -0.003697 -0.003205
10.34362 13.31517 10.35055 -0.007184 -0.001768 -0.000408
2.28760 3.68612 11.03692 0.002255 -0.001817 -0.000588
1.22573 0.99858 10.88615 -0.002458 -0.004226 -0.002426
4.71166 4.42197 5.13902 -0.013472 -0.014926 -0.005985
8.18010 7.44133 4.90347 -0.005411 -0.004130 0.000331
2.02375 8.07925 9.19204 -0.012015 -0.000700 0.003198
5.92138 10.59889 9.40166 -0.001543 0.001158 0.000476
6.22297 1.44960 3.15154 0.003681 -0.007969 0.002503
10.53756 5.67832 9.06075 0.010238 0.003733 -0.009942
13.03941 4.89209 5.25168 0.002443 -0.005090 -0.001869
8.77363 10.88211 6.96419 -0.007450 0.011831 0.013162
10.23721 9.67405 2.74839 -0.001773 0.001736 0.004653
1.36220 9.90726 11.98590 0.002516 -0.005847 0.002841
1.03873 5.27211 0.49629 0.000781 0.004270 -0.000553
5.22425 10.37207 2.43301 0.004926 0.002375 -0.011502
5.39405 11.63314 4.56506 0.008233 0.007433 0.003157
2.21571 9.23782 6.21844 -0.011605 -0.000285 0.014327
2.05648 7.96602 4.08719 0.003577 0.009621 0.003860
6.50922 11.58149 6.73685 0.002919 -0.004555 -0.000722
7.52710 0.09559 7.76351 0.006738 0.001136 0.005322
3.61396 1.72591 8.55213 -0.001569 0.004737 0.005625
2.58940 13.15598 7.53048 -0.003309 0.000969 0.003224
5.40039 6.20652 9.71039 0.011878 -0.001391 0.003420
8.91990 3.29781 11.93859 -0.012633 0.008746 -0.002487
10.26945 7.70193 0.78620 0.001548 0.000268 0.002114
12.01416 9.43682 0.88654 0.002124 0.001790 -0.000053
10.19406 11.48419 11.10559 0.004826 -0.001401 -0.006954
8.45791 9.73683 10.96694 0.007152 0.001996 -0.001963
1.25326 11.84179 0.15091 0.007093 -0.001441 -0.006198
1.80837 12.53326 2.47205 0.003213 0.000605 0.004636
11.07186 13.07499 3.27898 0.000262 0.002280 0.002819
10.51892 12.28405 1.00561 0.007612 0.003522 -0.000713
1.48122 1.82436 7.65237 0.013536 0.006358 0.003510
10.91148 12.23511 7.74400 -0.000279 -0.000768 0.001059
9.79972 1.11442 11.97727 0.003428 0.004988 0.003704
9.14718 1.89855 0.67664 -0.004466 -0.000255 0.001706
13.26995 2.67817 1.62281 -0.006220 -0.003489 0.000497
0.47761 1.84660 12.93676 -0.020138 0.004430 0.005781
8.93252 4.07716 1.17339 -0.001102 0.000100 0.000692
7.03031 5.25332 2.24525 -0.006405 0.002443 -0.007616
8.51589 4.13456 6.12304 -0.003214 0.003398 -0.011372
10.40648 2.90539 5.04086 -0.012021 0.010539 -0.005279
7.25448 9.10233 7.24414 -0.008213 -0.008094 -0.001927
3.14456 6.14067 7.18834 0.007907 0.009604 0.002860
1.11093 10.13293 9.31984 -0.008931 -0.011143 -0.005368
13.42024 12.12753 9.97163 -0.004818 -0.001679 0.001033
3.58530 0.31212 11.57547 -0.003810 -0.004090 -0.000913
4.75161 11.66529 11.06207 -0.010442 -0.003479 -0.003396
13.25450 3.36878 11.25892 -0.001770 -0.002017 0.011744
11.51859 3.43676 9.47841 -0.010165 -0.000917 0.000523
1.17391 5.00244 6.95236 0.005643 0.008596 -0.027881
2.91995 4.37981 8.58961 -0.010211 -0.006798 -0.002012
11.81335 7.27733 3.75474 -0.002943 -0.002739 0.011623
9.74231 8.43229 8.25755 0.001069 -0.000303 -0.009120
7.80004 10.64165 2.47077 -0.003208 -0.012815 -0.003900
6.38590 12.54111 1.74034 0.006622 -0.001617 0.007719
7.85869 1.43149 5.02293 -0.000287 -0.009603 -0.008289
9.28468 12.99435 5.76053 -0.003544 -0.000212 0.002767
4.03174 2.71953 3.05730 0.004519 0.003161 0.008390
2.84021 3.46024 0.98951 0.006034 -0.004056 0.002853
5.85766 1.52648 12.12497 -0.007223 -0.003323 -0.004030
7.06482 0.85411 0.62111 -0.000150 0.000370 -0.003740
11.29970 6.61575 10.40554 0.001586 -0.000893 0.000212
3.73988 2.86477 12.28791 -0.010162 0.001165 -0.014931
-----------------------------------------------------------------------------------
total drift: -0.014071 -0.032168 0.063417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6290977860 eV
energy without entropy= -1428.6780584475 energy(sigma->0) = -1428.64541801
d Force = 0.1178208E-03[-0.106E-03, 0.341E-03] d Energy = 0.1500669E-03-0.322E-04
d Force =-0.1265924E+01[-0.127E+01,-0.127E+01] d Ewald =-0.1265924E+01-0.183E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1410783E-03 (-0.3326778E-02)
number of electron 692.0000074 magnetization
augmentation part 29.5111869 magnetization
free energy = -0.142862923862E+04 energy without entropy= -0.142867823967E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.5709470E-04 (-0.7058381E-04)
number of electron 692.0000074 magnetization
augmentation part 29.5111614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9634
0.9634
free energy = -0.142862929571E+04 energy without entropy= -0.142867829716E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.3432753E-05 (-0.1474048E-05)
number of electron 692.0000074 magnetization
augmentation part 29.5111614 magnetization
free energy = -0.142862929228E+04 energy without entropy= -0.142867831630E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1532 2 -55.2453 3 -55.2640 4 -57.1751 5 -55.1108
6 -55.3141 7 -55.3295 8 -55.2141 9 -57.2528 10 -57.2726
11 -55.3615 12 -54.4444 13 -54.3258 14 -55.8760 15 -54.3767
16 -54.4948 17 -55.6866 18 -54.2647 19 -54.3669 20 -55.4079
21 -54.4209 22 -54.2586 23 -57.4278 24 -55.5382 25 -55.5347
26 -57.4710 27 -55.4391 28 -55.5441 29 -55.5088 30 -55.3574
31 -57.4040 32 -57.4513 33 -55.3242 34 -54.1329 35 -54.0827
36 -55.4441 37 -53.8910 38 -54.1536 39 -55.5859 40 -54.1513
41 -54.3219 42 -55.2703 43 -54.2825 44 -54.1428 45 -57.3196
46 -55.3452 47 -55.4264 48 -57.3134 49 -55.2937 50 -55.4977
51 -55.2667 52 -55.2128 53 -56.9536 54 -57.5101 55 -55.3811
56 -54.2124 57 -54.3039 58 -55.7123 59 -54.1843 60 -54.2837
61 -55.9925 62 -54.4018 63 -54.5732 64 -55.4176 65 -54.6772
66 -54.5175 67 -57.2309 68 -55.4010 69 -55.4007 70 -57.2924
71 -55.2411 72 -55.3437 73 -55.3944 74 -55.3245 75 -57.3333
76 -57.1756 77 -55.3201 78 -54.1842 79 -54.2388 80 -55.7620
81 -54.1497 82 -54.1994 83 -56.4658 84 -55.0499 85 -55.0431
86 -56.0589 87 -55.1965 88 -54.6347 89 -57.8858 90 -55.6140
91 -55.6198 92 -57.7315 93 -55.4262 94 -55.4534 95 -55.4353
96 -55.4150 97 -57.3609 98 -57.3068 99 -55.4607 100 -54.5559
101 -54.4425 102 -55.8781 103 -54.3267 104 -54.5325 105 -55.4763
106 -53.8046 107 -53.8676 108 -53.6646 109 -53.9912 110 -54.0619
111 -70.2756 112 -70.6291 113 -70.9094 114 -70.8761 115 -70.7025
116 -70.5769 117 -70.6082 118 -70.7008 119 -71.2024 120 -70.8094
121 -77.2660 122 -75.8450 123 -75.8193 124 -75.9558 125 -76.0091
126 -76.8735 127 -76.1012 128 -76.1919 129 -76.1442 130 -76.1548
131 -77.3097 132 -76.0991 133 -75.9486 134 -75.5354 135 -75.7674
136 -77.1971 137 -75.8610 138 -76.0271 139 -76.0167 140 -75.8836
141 -77.1471 142 -76.7063 143 -76.4547 144 -76.0761 145 -75.9980
146 -37.9622 147 -38.1226 148 -37.6303 149 -37.6406 150 -37.7651
151 -37.7699 152 -37.4832 153 -37.5217 154 -37.7622 155 -37.6622
156 -38.4099 157 -38.2163 158 -37.2895 159 -37.4163 160 -36.9717
161 -37.2920 162 -37.3419 163 -37.4345 164 -37.5870 165 -37.4512
166 -38.3026 167 -38.1278 168 -37.2449 169 -37.7301 170 -37.4159
171 -37.4408 172 -37.6373 173 -37.7352 174 -38.0380 175 -37.8633
176 -38.1784 177 -38.2683 178 -37.2827 179 -37.6911 180 -37.3835
181 -37.2071 182 -37.8900 183 -38.1238 184 -38.2062 185 -37.7488
186 -38.3355 187 -38.3709 188 -37.7170 189 -37.7542 190 -37.6066
191 -37.8242 192 -36.9000 193 -37.0602 194 -37.3400 195 -37.5907
196 -39.8473 197 -36.8235
E-fermi : -0.4048 XC(G=0): -7.3464 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9967 2.00000
2 -22.6754 2.00000
3 -22.6625 2.00000
4 -22.6263 2.00000
5 -22.6249 2.00000
6 -22.5764 2.00000
7 -22.5712 2.00000
8 -22.5427 2.00000
9 -22.4729 2.00000
10 -22.4491 2.00000
11 -22.4064 2.00000
12 -22.4037 2.00000
13 -22.3520 2.00000
14 -22.2958 2.00000
15 -22.2274 2.00000
16 -22.1020 2.00000
17 -22.0860 2.00000
18 -21.9873 2.00000
19 -21.9358 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3813.06539 120.76076 -2874.80129 -160.52422 2273.82839 1146.40282
Hartree 6023.27429 9693.29641 6575.13392 -295.62938 1164.38116 221.48475
E(xc) -2772.74632 -2774.49004 -2771.97314 1.04629 5.79651 4.95149
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9025444 -16.1484360 -18.4612499 2.0399994 -1.3236440 4.3687587
in kB -12.9801238 -10.5317539 -12.0401345 1.3304553 -0.8632597 2.8492351
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
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0.392E+02 -.231E+02 0.306E+01 -.433E+02 0.265E+02 -.568E+01 0.409E+01 -.336E+01 0.262E+01 -.435E-03 -.366E-03 0.607E-03
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0.650E+02 0.181E+02 0.125E+02 -.692E+02 -.203E+02 -.163E+02 0.416E+01 0.217E+01 0.376E+01 0.227E-03 -.501E-03 0.179E-03
0.653E+02 0.124E+02 -.880E+01 -.708E+02 -.126E+02 0.103E+02 0.557E+01 0.224E+00 -.154E+01 0.157E-03 -.354E-03 0.245E-03
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0.123E+02 -.740E+01 0.423E+02 -.117E+02 0.771E+01 -.482E+02 -.687E+00 -.308E+00 0.589E+01 0.492E-03 0.700E-04 -.672E-04
0.487E+02 -.344E+02 0.472E+02 -.526E+02 0.372E+02 -.505E+02 0.388E+01 -.283E+01 0.327E+01 0.239E-03 0.423E-03 -.911E-04
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0.554E+02 0.293E+01 0.318E+02 -.609E+02 -.479E+01 -.361E+02 0.554E+01 0.186E+01 0.435E+01 0.195E-04 0.353E-03 0.300E-03
0.103E+02 -.183E+02 0.169E+02 -.132E+02 0.201E+02 -.218E+02 0.295E+01 -.181E+01 0.485E+01 0.302E-03 0.380E-03 -.621E-04
-----------------------------------------------------------------------------------------------
0.104E+02 0.416E+01 0.597E+02 0.933E-12 -.110E-12 0.313E-12 -.104E+02 -.422E+01 -.597E+02 0.370E-02 0.179E-01 0.452E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61562 5.98167 11.94152 0.006226 -0.001092 0.006311
0.30533 6.68410 12.54630 -0.003102 0.008078 -0.002930
0.39588 7.95652 11.96291 -0.005668 -0.006536 0.001411
12.78998 8.06828 10.92725 -0.000204 -0.004483 0.003194
1.31714 8.90174 12.39955 0.004668 0.002202 0.002342
2.12208 8.49091 13.45625 -0.008455 -0.001536 -0.009125
2.04238 7.21102 0.48572 -0.008297 -0.004924 -0.006679
1.13808 6.25589 0.03669 0.002546 -0.001952 0.006342
2.88360 7.18564 1.70930 0.006232 0.021436 0.000499
3.01179 9.32410 0.76148 0.009929 -0.002351 0.009312
3.64820 9.08554 3.13398 0.007600 0.014148 0.011917
4.58777 10.10554 3.27373 -0.005497 -0.002165 0.007873
4.68001 10.81738 4.47144 -0.010377 -0.015273 -0.001558
3.82719 10.48685 5.52284 -0.003218 -0.004698 -0.012267
2.89155 9.45273 5.39103 0.011307 -0.002389 -0.025235
2.80212 8.75308 4.20129 -0.009957 0.001468 0.009095
4.47668 12.28284 7.05054 -0.014343 -0.023432 -0.002172
5.86466 12.38425 7.08733 -0.002646 0.004822 -0.005386
6.44384 0.03863 7.67165 0.002155 -0.001801 0.002730
5.63120 1.04127 8.20226 0.002348 0.015369 0.006781
4.23892 0.94726 8.12154 0.003717 -0.002531 0.003959
3.66668 13.30003 7.54241 0.006750 0.008490 -0.004745
7.16994 2.05945 9.91736 0.003570 -0.002851 0.000704
7.29362 3.43165 10.48110 -0.000318 0.007626 0.005486
6.34714 4.24948 9.85588 0.002483 0.007925 0.000708
5.66605 3.45231 8.81380 0.006649 -0.005199 -0.003047
6.15214 5.58490 10.19499 0.002647 0.004915 -0.007857
7.02280 6.06786 11.16401 -0.008111 -0.007379 -0.008652
7.99029 5.25788 11.76388 -0.001385 -0.018744 -0.005813
8.14963 3.90903 11.46748 0.008590 -0.007514 0.003719
8.84746 6.11043 12.61409 -0.000591 0.010223 0.006222
7.22461 7.46250 11.63805 0.004961 0.000612 0.002810
9.27859 8.56703 12.60697 0.005232 -0.003254 -0.000169
10.26291 8.50966 0.06222 -0.013073 -0.004270 -0.006457
11.25384 9.48086 0.10848 0.003762 0.004136 0.007366
11.24119 10.53351 12.73511 0.012224 0.003518 -0.008739
10.22498 10.63564 11.78598 -0.004821 0.005760 -0.009250
9.24566 9.65086 11.71468 -0.005836 -0.014215 -0.003650
12.58657 11.97374 0.46245 0.020723 0.002568 -0.012764
0.45395 12.10367 0.84352 0.001211 0.002379 0.021148
0.76758 12.50158 2.14913 0.003722 -0.003093 -0.022285
13.20410 12.80384 3.03599 0.017397 0.003241 0.007318
11.87231 12.78120 2.60037 -0.011146 0.000658 -0.007840
11.55767 12.35257 1.32685 0.000266 -0.003814 -0.007044
12.54530 12.32552 5.32891 -0.005067 -0.000434 -0.001765
12.60295 13.03730 6.61060 0.001657 0.000694 -0.005100
0.19146 0.48059 6.54767 0.000256 -0.006149 -0.019162
0.67524 0.53189 5.12295 0.001526 0.000385 0.009219
0.61423 1.16685 7.68297 -0.014527 -0.009241 -0.002152
13.31378 0.96452 8.83126 0.000735 -0.002336 0.001118
12.14654 0.20611 8.80517 0.001378 -0.002268 -0.000393
11.77786 12.89816 7.71467 -0.004442 -0.001256 -0.002744
11.45194 0.31091 10.10016 -0.003563 -0.001809 -0.008371
0.04523 1.48889 10.24596 -0.007353 0.002762 0.005125
11.91559 1.47352 12.25976 0.011598 0.002978 0.003541
10.56524 1.48808 12.65512 -0.025228 -0.009093 -0.010813
10.19623 1.93543 0.38473 0.001875 0.005836 -0.006004
11.16600 2.40070 1.27399 0.002815 -0.005455 -0.006482
12.51218 2.36139 0.90402 0.026356 0.001723 -0.009835
12.88870 1.88988 13.18758 0.012281 -0.006243 -0.007132
9.77304 3.39279 3.04185 0.016353 -0.011328 0.022355
8.81511 4.03808 2.25300 -0.003253 -0.000900 -0.029597
7.75480 4.71751 2.85965 -0.005435 -0.000762 0.008916
7.64016 4.75527 4.24778 -0.020893 0.015656 0.007681
8.59360 4.09259 5.03381 0.002286 -0.002844 0.011843
9.64860 3.41133 4.43953 -0.000568 -0.000267 0.010193
5.40921 5.37128 5.42847 -0.003071 0.006300 -0.003446
5.13177 6.51054 6.37737 -0.009333 0.012039 0.009776
6.23966 7.36655 6.36874 -0.005181 0.005023 0.002642
7.18480 6.88019 5.34104 -0.002967 0.000162 -0.005538
6.38229 8.44821 7.23462 -0.000572 0.009341 0.002927
5.31154 8.65433 8.09278 -0.004805 -0.009647 -0.003748
4.15941 7.86584 8.05468 0.002079 0.000053 -0.005060
4.03777 6.76156 7.20701 -0.013019 -0.005263 0.000270
3.15824 8.48599 8.97084 0.008004 -0.001904 -0.005530
5.11167 9.75433 9.06602 -0.005090 0.003497 0.000212
3.05071 10.77651 10.04693 -0.002503 0.009316 0.002706
1.68637 10.93235 9.77795 0.011856 -0.004050 0.002074
1.01855 12.10152 10.13309 -0.000523 0.005913 0.003371
1.72381 13.17962 10.67585 0.003174 0.001619 0.003743
3.05435 12.98135 11.06025 -0.000845 -0.009003 -0.001112
3.71067 11.78433 10.77261 0.000130 -0.005473 -0.001257
1.50972 3.62710 10.07806 -0.014298 -0.015385 -0.003918
0.10404 3.06419 10.24718 0.009435 0.003718 -0.011490
12.57448 3.59676 9.26592 0.028158 0.011960 -0.015844
12.96870 4.30662 8.18216 -0.007639 -0.022766 0.029235
0.90587 4.52341 7.89337 -0.006716 -0.020545 0.026988
1.86714 4.17005 8.77683 0.014482 0.010338 -0.024019
11.08476 5.87892 7.97763 -0.001895 -0.004672 0.001690
10.87374 7.00056 7.05711 0.002100 0.001337 0.000478
11.51326 6.70910 5.84307 -0.005193 -0.001339 0.005125
12.29707 5.46223 6.03173 -0.004554 0.010106 -0.006754
11.38483 7.53056 4.72537 0.000914 -0.002801 -0.007446
10.62791 8.67848 4.93832 0.006679 -0.006076 -0.004718
10.10794 9.01545 6.18980 -0.000284 -0.000310 0.003236
10.19015 8.18393 7.29484 -0.006922 0.004007 0.008831
9.32910 10.26228 6.06077 0.009637 -0.021015 0.001174
10.09387 9.65866 3.95628 -0.001357 -0.001775 0.001494
8.61084 11.69016 4.17338 0.013360 -0.022196 0.010622
7.82211 11.57985 3.02402 0.013977 0.000241 0.018210
7.03593 12.65405 2.60709 -0.018138 -0.001091 -0.033533
7.04038 0.37137 3.35137 -0.003881 0.023070 0.009773
7.87185 0.49399 4.47005 0.016240 0.011181 0.016601
8.65816 12.90151 4.87584 0.001957 -0.000682 0.003259
5.59240 1.73029 1.95245 0.001559 0.007522 0.013585
4.40872 2.46460 2.06614 -0.018679 0.009151 -0.011277
3.75587 2.87218 0.90545 0.004450 -0.001847 0.011772
4.26625 2.54314 13.18397 -0.012028 0.004589 0.019044
5.44739 1.80735 13.09529 0.016928 -0.012551 -0.008474
6.13015 1.40710 0.70523 -0.001595 -0.005668 -0.011330
12.07849 6.87144 11.02159 0.001962 0.001362 -0.003920
3.38468 8.50455 1.86267 -0.005010 -0.006077 -0.004340
6.18919 2.14924 8.89531 -0.005609 0.000667 -0.002051
8.41879 7.44871 12.40277 0.013306 0.026833 0.004147
13.38058 13.01929 4.43459 0.004308 0.004738 0.007331
12.27564 1.05571 10.94377 0.007872 0.008352 0.004914
6.71864 5.62868 4.91812 0.026579 -0.019781 -0.018096
3.75619 9.65621 9.50566 0.001758 -0.004531 -0.000743
12.04774 5.03842 7.38163 -0.011711 0.009425 0.004600
9.30207 10.57048 4.69706 -0.008300 0.021188 -0.017534
3.79621 11.10903 6.74523 0.010007 0.026006 0.024279
12.19449 4.85788 12.18445 -0.002054 -0.005724 -0.000917
12.54630 8.97270 10.14091 0.002704 -0.007208 0.004348
3.07674 6.25910 2.48132 0.000595 -0.005883 0.011592
3.32292 10.49560 0.61632 0.002941 0.008569 -0.001485
12.26987 11.47782 12.74259 0.007508 0.008387 0.006507
7.73923 1.04144 10.27131 -0.006565 -0.000592 0.005173
4.82208 3.82984 8.01223 0.003880 0.002832 -0.000003
9.76335 5.74772 13.33488 0.002756 0.000931 0.004293
6.52407 8.43749 11.41108 -0.002942 0.008505 -0.005877
10.91818 2.77978 2.58466 -0.004339 0.010235 0.020708
11.93025 11.29563 5.08631 -0.001153 0.000763 -0.000417
1.51190 1.26130 4.62305 -0.002418 -0.004452 -0.001763
10.34344 13.31532 10.35047 -0.006966 -0.000583 -0.001916
2.28798 3.68566 11.03644 0.008801 -0.005046 0.004437
1.22558 0.99830 10.88626 -0.003141 -0.004968 -0.002389
4.71151 4.42189 5.13888 -0.012505 -0.012817 -0.006334
8.18008 7.44119 4.90350 -0.004348 -0.004502 0.000305
2.02358 8.07917 9.19196 -0.011519 -0.001002 0.002120
5.92113 10.59890 9.40142 -0.001084 0.003170 -0.001089
6.22328 1.44969 3.15145 0.002179 -0.003349 0.003381
10.53759 5.67827 9.06085 0.009082 0.004188 -0.007405
13.03927 4.89187 5.25182 0.002152 -0.006324 -0.003434
8.77368 10.88207 6.96432 -0.007393 0.012066 0.013250
10.23710 9.67380 2.74850 -0.003302 0.001299 0.006423
1.36232 9.90722 11.98586 0.002488 -0.006832 0.003504
1.03871 5.27207 0.49653 0.001210 0.005662 -0.000178
5.22426 10.37209 2.43308 0.003710 0.002008 -0.009496
5.39413 11.63316 4.56529 0.006895 0.005691 0.002467
2.21559 9.23804 6.21860 -0.010405 0.000432 0.012482
2.05641 7.96638 4.08726 0.001338 0.007761 0.003810
6.50933 11.58160 6.73701 0.002397 -0.004428 -0.000521
7.52718 0.09577 7.76371 0.005282 0.000601 0.005019
3.61416 1.72610 8.55230 -0.001646 0.003604 0.005073
2.58949 13.15617 7.53065 -0.004348 0.000339 0.003251
5.40084 6.20674 9.71005 0.011156 -0.000548 0.002873
8.91973 3.29777 11.93892 -0.011917 0.008737 -0.001475
10.26930 7.70219 0.78631 0.001661 0.000960 0.001786
12.01413 9.43692 0.88670 0.001450 0.002071 -0.000702
10.19441 11.48405 11.10522 0.005838 -0.001152 -0.007068
8.45833 9.73677 10.96666 0.007238 0.002254 -0.002665
1.25351 11.84177 0.15091 0.005921 -0.000745 -0.004169
1.80852 12.53323 2.47229 0.001954 0.000239 0.003091
11.07206 13.07508 3.27883 -0.000776 0.003156 0.004111
10.51924 12.28421 1.00533 0.005924 0.003703 -0.000944
1.48136 1.82417 7.65245 0.011902 0.005015 0.003811
10.91129 12.23506 7.74399 0.000367 -0.000251 0.000827
9.79959 1.11466 11.97715 0.002722 0.004610 0.002676
9.14715 1.89881 0.67663 -0.003936 -0.000642 0.000708
13.26985 2.67817 1.62278 -0.006067 -0.003557 0.000386
0.47743 1.84651 12.93664 -0.018035 0.004507 0.005716
8.93235 4.07711 1.17327 -0.001327 0.000296 0.000598
7.03004 5.25306 2.24510 -0.006885 0.003070 -0.007502
8.51558 4.13476 6.12292 -0.002308 0.002993 -0.010968
10.40624 2.90566 5.04092 -0.010850 0.009989 -0.005844
7.25428 9.10225 7.24404 -0.007354 -0.007610 -0.002345
3.14451 6.14054 7.18826 0.006246 0.008513 0.002763
1.11073 10.13270 9.31968 -0.007934 -0.009630 -0.004685
13.42004 12.12733 9.97169 -0.004839 -0.001587 0.000981
3.58520 0.31189 11.57546 -0.004068 -0.003800 -0.000900
4.75152 11.66502 11.06186 -0.010617 -0.003360 -0.003284
13.25477 3.36873 11.25902 -0.000503 -0.003039 0.007403
11.51858 3.43691 9.47862 -0.008368 -0.000884 0.000590
1.17378 5.00232 6.95207 0.004384 0.005755 -0.023462
2.92005 4.37943 8.58913 -0.013364 -0.007695 -0.000974
11.81336 7.27713 3.75473 -0.003782 -0.002069 0.013300
9.74237 8.43225 8.25781 0.001603 -0.000625 -0.009957
7.79990 10.64172 2.47086 -0.002553 -0.013044 -0.003080
6.38602 12.54119 1.74037 0.005784 -0.001594 0.006566
7.85886 1.43149 5.02294 -0.000479 -0.008959 -0.008005
9.28459 12.99433 5.76064 -0.003528 0.000363 0.003172
4.03206 2.71975 3.05751 0.004444 0.003620 0.009382
2.84034 3.46033 0.98974 0.005814 -0.004067 0.004052
5.85720 1.52628 12.12490 -0.007187 -0.003655 -0.003374
7.06454 0.85403 0.62103 0.002929 -0.001171 -0.003506
11.29974 6.61561 10.40566 0.002115 -0.000565 0.000312
3.73962 2.86462 12.28801 -0.010410 0.000728 -0.012075
-----------------------------------------------------------------------------------
total drift: -0.019997 -0.040026 0.044708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6292922781 eV
energy without entropy= -1428.6783163027 energy(sigma->0) = -1428.64563362
d Force = 0.1824079E-03[ 0.182E-03, 0.182E-03] d Energy = 0.1944921E-03-0.121E-04
d Force =-0.3448182E+00[-0.345E+00,-0.345E+00] d Ewald =-0.3448178E+00-0.441E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000194 1 .order -0.000182 -0.000182 -0.000182
(g-gl).g = 0.248E-02 g.g = 0.249E-02 gl.gl = 0.136E-02
g(Force) = 0.249E-02 g(Stress)= 0.000E+00 ortho =-0.269E-03
gamma = 1.81700
trial = 0.09119
opt step = 0.36478 (harmonic = 0.36478) maximal distance =0.00191556
next E = -1428.629828 (d E = -0.00073)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5885847E-04 (-0.2958347E-01)
number of electron 692.0000070 magnetization
augmentation part 29.5114599 magnetization
free energy = -0.142862923685E+04 energy without entropy= -0.142867821576E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4869865E-03 (-0.6101532E-03)
number of electron 692.0000070 magnetization
augmentation part 29.5115305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9745
0.9745
free energy = -0.142862972384E+04 energy without entropy= -0.142867872664E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.3196046E-04 (-0.1423212E-04)
number of electron 692.0000070 magnetization
augmentation part 29.5114114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
0.9912 2.0406
free energy = -0.142862969188E+04 energy without entropy= -0.142867870051E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1347573E-05 (-0.7387784E-05)
number of electron 692.0000070 magnetization
augmentation part 29.5114114 magnetization
free energy = -0.142862969323E+04 energy without entropy= -0.142867867597E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1542 2 -55.2459 3 -55.2648 4 -57.1753 5 -55.1119
6 -55.3149 7 -55.3305 8 -55.2149 9 -57.2525 10 -57.2725
11 -55.3611 12 -54.4443 13 -54.3256 14 -55.8758 15 -54.3768
16 -54.4945 17 -55.6863 18 -54.2644 19 -54.3666 20 -55.4073
21 -54.4204 22 -54.2581 23 -57.4284 24 -55.5381 25 -55.5347
26 -57.4710 27 -55.4388 28 -55.5442 29 -55.5091 30 -55.3572
31 -57.4046 32 -57.4513 33 -55.3241 34 -54.1330 35 -54.0830
36 -55.4451 37 -53.8914 38 -54.1536 39 -55.5864 40 -54.1509
41 -54.3213 42 -55.2702 43 -54.2829 44 -54.1434 45 -57.3196
46 -55.3462 47 -55.4272 48 -57.3132 49 -55.2943 50 -55.4983
51 -55.2676 52 -55.2139 53 -56.9542 54 -57.5099 55 -55.3808
56 -54.2121 57 -54.3037 58 -55.7124 59 -54.1846 60 -54.2835
61 -55.9925 62 -54.4010 63 -54.5720 64 -55.4165 65 -54.6770
66 -54.5176 67 -57.2304 68 -55.4002 69 -55.4002 70 -57.2922
71 -55.2411 72 -55.3432 73 -55.3937 74 -55.3232 75 -57.3322
76 -57.1756 77 -55.3193 78 -54.1833 79 -54.2380 80 -55.7614
81 -54.1496 82 -54.1992 83 -56.4648 84 -55.0504 85 -55.0424
86 -56.0576 87 -55.1964 88 -54.6339 89 -57.8844 90 -55.6142
91 -55.6202 92 -57.7308 93 -55.4272 94 -55.4541 95 -55.4357
96 -55.4153 97 -57.3614 98 -57.3075 99 -55.4599 100 -54.5554
101 -54.4414 102 -55.8774 103 -54.3251 104 -54.5315 105 -55.4760
106 -53.8041 107 -53.8672 108 -53.6645 109 -53.9913 110 -54.0614
111 -70.2760 112 -70.6290 113 -70.9100 114 -70.8774 115 -70.7019
116 -70.5760 117 -70.6079 118 -70.6998 119 -71.1999 120 -70.8104
121 -77.2666 122 -75.8459 123 -75.8205 124 -75.9545 125 -76.0083
126 -76.8734 127 -76.1015 128 -76.1922 129 -76.1441 130 -76.1541
131 -77.3119 132 -76.0993 133 -75.9483 134 -75.5355 135 -75.7690
136 -77.1977 137 -75.8596 138 -76.0274 139 -76.0149 140 -75.8847
141 -77.1466 142 -76.7051 143 -76.4551 144 -76.0764 145 -75.9988
146 -37.9618 147 -38.1225 148 -37.6283 149 -37.6382 150 -37.7630
151 -37.7717 152 -37.4828 153 -37.5201 154 -37.7606 155 -37.6631
156 -38.4109 157 -38.2172 158 -37.2890 159 -37.4155 160 -36.9727
161 -37.2926 162 -37.3397 163 -37.4329 164 -37.5888 165 -37.4531
166 -38.3014 167 -38.1285 168 -37.2464 169 -37.7293 170 -37.4161
171 -37.4428 172 -37.6381 173 -37.7350 174 -38.0387 175 -37.8640
176 -38.1795 177 -38.2690 178 -37.2808 179 -37.6908 180 -37.3839
181 -37.2071 182 -37.8868 183 -38.1225 184 -38.2017 185 -37.7451
186 -38.3349 187 -38.3704 188 -37.7165 189 -37.7555 190 -37.6065
191 -37.8241 192 -36.9013 193 -37.0594 194 -37.3399 195 -37.5934
196 -39.8469 197 -36.8224
E-fermi : -0.4045 XC(G=0): -7.3464 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9964 2.00000
2 -22.6745 2.00000
3 -22.6642 2.00000
4 -22.6271 2.00000
5 -22.6260 2.00000
6 -22.5761 2.00000
7 -22.5725 2.00000
8 -22.5427 2.00000
9 -22.4737 2.00000
10 -22.4491 2.00000
11 -22.4058 2.00000
12 -22.4033 2.00000
13 -22.3516 2.00000
14 -22.2971 2.00000
15 -22.2282 2.00000
16 -22.1018 2.00000
17 -22.0852 2.00000
18 -21.9873 2.00000
19 -21.9356 2.00000
20 -21.9020 2.00000
21 -21.8821 2.00000
22 -21.8675 2.00000
23 -21.7991 2.00000
24 -21.7443 2.00000
25 -21.5092 2.00000
26 -20.2841 2.00000
27 -19.9533 2.00000
28 -19.8905 2.00000
29 -19.8817 2.00000
30 -19.7758 2.00000
31 -19.7371 2.00000
32 -19.7353 2.00000
33 -19.6987 2.00000
34 -19.6521 2.00000
35 -19.3850 2.00000
36 -18.1696 2.00000
37 -18.1036 2.00000
38 -17.9797 2.00000
39 -17.9324 2.00000
40 -17.7569 2.00000
41 -17.2881 2.00000
42 -17.1369 2.00000
43 -17.1205 2.00000
44 -16.9828 2.00000
45 -16.9085 2.00000
46 -16.8495 2.00000
47 -16.7678 2.00000
48 -16.6917 2.00000
49 -16.5945 2.00000
50 -16.4130 2.00000
51 -16.0270 2.00000
52 -15.9582 2.00000
53 -15.8632 2.00000
54 -15.7567 2.00000
55 -15.6273 2.00000
56 -15.3666 2.00000
57 -15.2790 2.00000
58 -15.2534 2.00000
59 -15.0690 2.00000
60 -15.0133 2.00000
61 -14.9961 2.00000
62 -14.7876 2.00000
63 -14.7574 2.00000
64 -14.7271 2.00000
65 -14.4265 2.00000
66 -14.3429 2.00000
67 -14.2928 2.00000
68 -14.2228 2.00000
69 -14.1998 2.00000
70 -14.1796 2.00000
71 -14.0908 2.00000
72 -14.0304 2.00000
73 -13.9924 2.00000
74 -13.9750 2.00000
75 -13.9308 2.00000
76 -13.8714 2.00000
77 -13.7152 2.00000
78 -13.6533 2.00000
79 -13.4939 2.00000
80 -13.3888 2.00000
81 -13.0470 2.00000
82 -12.9241 2.00000
83 -12.8900 2.00000
84 -12.7893 2.00000
85 -12.6652 2.00000
86 -12.5704 2.00000
87 -12.5524 2.00000
88 -12.5093 2.00000
89 -12.4496 2.00000
90 -12.2892 2.00000
91 -12.1749 2.00000
92 -12.0062 2.00000
93 -11.9711 2.00000
94 -11.7464 2.00000
95 -11.7051 2.00000
96 -11.6256 2.00000
97 -11.4694 2.00000
98 -11.4543 2.00000
99 -11.3298 2.00000
100 -11.2099 2.00000
101 -11.1711 2.00000
102 -11.0740 2.00000
103 -11.0468 2.00000
104 -10.9962 2.00000
105 -10.9793 2.00000
106 -10.9011 2.00000
107 -10.8366 2.00000
108 -10.6943 2.00000
109 -10.6559 2.00000
110 -10.5722 2.00000
111 -10.5510 2.00000
112 -10.5328 2.00000
113 -10.4219 2.00000
114 -10.3802 2.00000
115 -10.3386 2.00000
116 -10.2725 2.00000
117 -10.2674 2.00000
118 -10.2074 2.00000
119 -10.1874 2.00000
120 -10.1085 2.00000
121 -10.0585 2.00000
122 -10.0072 2.00000
123 -9.9215 2.00000
124 -9.8023 2.00000
125 -9.7129 2.00000
126 -9.5755 2.00000
127 -9.4757 2.00000
128 -9.4184 2.00000
129 -9.3295 2.00000
130 -9.2200 2.00000
131 -9.1760 2.00000
132 -9.1190 2.00000
133 -9.0995 2.00000
134 -9.0452 2.00000
135 -8.9529 2.00000
136 -8.8644 2.00000
137 -8.8197 2.00000
138 -8.8027 2.00000
139 -8.7894 2.00000
140 -8.7114 2.00000
141 -8.7017 2.00000
142 -8.4658 2.00000
143 -8.4012 2.00000
144 -8.3535 2.00000
145 -8.2859 2.00000
146 -8.1452 2.00000
147 -8.1076 2.00000
148 -8.0791 2.00000
149 -8.0168 2.00000
150 -7.9033 2.00000
151 -7.8670 2.00000
152 -7.8478 2.00000
153 -7.8011 2.00000
154 -7.7857 2.00000
155 -7.7128 2.00000
156 -7.6720 2.00000
157 -7.6276 2.00000
158 -7.5768 2.00000
159 -7.5323 2.00000
160 -7.4264 2.00000
161 -7.3946 2.00000
162 -7.3463 2.00000
163 -7.3009 2.00000
164 -7.2177 2.00000
165 -7.1942 2.00000
166 -7.1587 2.00000
167 -7.1433 2.00000
168 -7.1225 2.00000
169 -7.1180 2.00000
170 -7.1029 2.00000
171 -7.0543 2.00000
172 -7.0318 2.00000
173 -7.0201 2.00000
174 -7.0045 2.00000
175 -6.9630 2.00000
176 -6.9359 2.00000
177 -6.9126 2.00000
178 -6.8893 2.00000
179 -6.8547 2.00000
180 -6.8242 2.00000
181 -6.8160 2.00000
182 -6.7983 2.00000
183 -6.7497 2.00000
184 -6.7420 2.00000
185 -6.6913 2.00000
186 -6.6851 2.00000
187 -6.6614 2.00000
188 -6.6378 2.00000
189 -6.5907 2.00000
190 -6.5711 2.00000
191 -6.5243 2.00000
192 -6.4801 2.00000
193 -6.4623 2.00000
194 -6.4413 2.00000
195 -6.3979 2.00000
196 -6.3848 2.00000
197 -6.3793 2.00000
198 -6.3580 2.00000
199 -6.3371 2.00000
200 -6.2947 2.00000
201 -6.2704 2.00000
202 -6.2265 2.00000
203 -6.1960 2.00000
204 -6.1801 2.00000
205 -6.1461 2.00000
206 -6.1253 2.00000
207 -6.1067 2.00000
208 -6.1027 2.00000
209 -6.0522 2.00000
210 -6.0258 2.00000
211 -6.0043 2.00000
212 -5.9957 2.00000
213 -5.9529 2.00000
214 -5.9440 2.00000
215 -5.9182 2.00000
216 -5.9097 2.00000
217 -5.8918 2.00000
218 -5.8691 2.00000
219 -5.8524 2.00000
220 -5.8294 2.00000
221 -5.7991 2.00000
222 -5.7713 2.00000
223 -5.7545 2.00000
224 -5.7133 2.00000
225 -5.6883 2.00000
226 -5.6829 2.00000
227 -5.6382 2.00000
228 -5.6206 2.00000
229 -5.5789 2.00000
230 -5.5507 2.00000
231 -5.5335 2.00000
232 -5.5188 2.00000
233 -5.5168 2.00000
234 -5.4611 2.00000
235 -5.4506 2.00000
236 -5.4020 2.00000
237 -5.3813 2.00000
238 -5.3591 2.00000
239 -5.3299 2.00000
240 -5.3089 2.00000
241 -5.2862 2.00000
242 -5.2584 2.00000
243 -5.2413 2.00000
244 -5.2041 2.00000
245 -5.1935 2.00000
246 -5.1776 2.00000
247 -5.1188 2.00000
248 -5.1055 2.00000
249 -5.0918 2.00000
250 -5.0809 2.00000
251 -5.0579 2.00000
252 -5.0115 2.00000
253 -4.9790 2.00000
254 -4.9637 2.00000
255 -4.9420 2.00000
256 -4.9200 2.00000
257 -4.8556 2.00000
258 -4.8425 2.00000
259 -4.8163 2.00000
260 -4.7843 2.00000
261 -4.7696 2.00000
262 -4.7399 2.00000
263 -4.6959 2.00000
264 -4.6449 2.00000
265 -4.6313 2.00000
266 -4.5636 2.00000
267 -4.4911 2.00000
268 -4.3973 2.00000
269 -4.3463 2.00000
270 -4.3186 2.00000
271 -4.2989 2.00000
272 -4.1486 2.00000
273 -4.1422 2.00000
274 -4.1137 2.00000
275 -4.0810 2.00000
276 -3.9925 2.00000
277 -3.9915 2.00000
278 -3.8677 2.00000
279 -3.8111 2.00000
280 -3.7132 2.00000
281 -3.6048 2.00000
282 -3.5636 2.00000
283 -3.4562 2.00000
284 -3.4470 2.00000
285 -3.4242 2.00000
286 -3.4116 2.00000
287 -3.2731 2.00000
288 -3.1394 2.00000
289 -3.0562 2.00000
290 -2.9869 2.00000
291 -2.9369 2.00000
292 -2.9113 2.00000
293 -2.8717 2.00000
294 -2.8688 2.00000
295 -2.8486 2.00000
296 -2.8113 2.00000
297 -2.7840 2.00000
298 -2.7542 2.00000
299 -2.7435 2.00000
300 -2.6837 2.00000
301 -2.6408 2.00000
302 -2.6314 2.00000
303 -2.6017 2.00000
304 -2.5654 2.00000
305 -2.5148 2.00000
306 -2.4949 2.00000
307 -2.4757 2.00000
308 -2.3944 2.00000
309 -2.3799 2.00000
310 -2.3774 2.00000
311 -2.3580 2.00000
312 -2.3255 2.00000
313 -2.3052 2.00000
314 -2.2924 2.00000
315 -2.2387 2.00000
316 -2.2224 2.00000
317 -2.1901 2.00000
318 -2.0779 2.00000
319 -1.9902 2.00000
320 -1.9396 2.00000
321 -1.8953 2.00000
322 -1.8657 2.00000
323 -1.8527 2.00000
324 -1.8197 2.00000
325 -1.8071 2.00000
326 -1.7929 2.00000
327 -1.7783 2.00000
328 -1.7487 2.00000
329 -1.6947 2.00000
330 -1.6471 2.00000
331 -1.6398 2.00000
332 -1.5654 2.00000
333 -1.5547 2.00000
334 -1.5086 2.00000
335 -1.5030 2.00000
336 -1.4707 2.00000
337 -1.4584 2.00000
338 -1.4142 2.00000
339 -1.3963 2.00000
340 -1.3228 2.00000
341 -1.2112 2.00000
342 -0.8982 2.00267
343 -0.7285 2.04429
344 -0.6448 2.07074
345 -0.5614 1.97194
346 -0.5419 1.91036
347 0.4832 -0.00000
348 0.5887 -0.00000
349 0.7859 -0.00000
350 0.8422 -0.00000
351 1.0204 -0.00000
352 1.1439 -0.00000
353 1.5991 -0.00000
354 1.6255 -0.00000
355 1.7724 -0.00000
356 1.7951 -0.00000
357 1.8414 -0.00000
358 1.9104 -0.00000
359 1.9213 -0.00000
360 2.1135 -0.00000
361 2.1742 -0.00000
362 2.6805 -0.00000
363 2.9221 -0.00000
364 3.0188 -0.00000
365 3.0298 -0.00000
366 3.0760 -0.00000
367 3.1729 -0.00000
368 3.1908 -0.00000
369 3.2303 -0.00000
370 3.3014 -0.00000
371 3.3177 -0.00000
372 3.3549 -0.00000
373 3.3828 -0.00000
374 3.4804 -0.00000
375 3.5471 -0.00000
376 3.5477 -0.00000
377 3.5845 -0.00000
378 3.6096 -0.00000
379 3.6868 -0.00000
380 3.7762 -0.00000
381 3.8173 -0.00000
382 3.9890 -0.00000
383 4.0704 -0.00000
384 4.1689 -0.00000
385 4.3936 -0.00000
386 4.5661 -0.00000
387 4.6109 -0.00000
388 4.6320 -0.00000
389 4.6595 -0.00000
390 4.6758 -0.00000
391 4.7239 -0.00000
392 4.7604 -0.00000
393 4.8033 -0.00000
394 4.8252 -0.00000
395 4.8663 -0.00000
396 4.9383 0.00000
397 4.9578 0.00000
398 4.9846 0.00000
399 5.0070 0.00000
400 5.0268 0.00000
401 5.0404 0.00000
402 5.0920 0.00000
403 5.1037 0.00000
404 5.1346 0.00000
405 5.2168 0.00000
406 5.2467 0.00000
407 5.3704 0.00000
408 5.4104 0.00000
409 5.4631 0.00000
410 5.5304 0.00000
411 5.6024 0.00000
412 5.6678 0.00000
413 5.7023 0.00000
414 5.7993 0.00000
415 5.8727 0.00000
416 5.9398 0.00000
417 5.9864 0.00000
418 6.0776 0.00000
419 6.1429 0.00000
420 6.1746 0.00000
421 6.2171 0.00000
422 6.2805 0.00000
423 6.3303 0.00000
424 6.3560 0.00000
425 6.3649 0.00000
426 6.4291 0.00000
427 6.5107 0.00000
428 6.5643 0.00000
429 6.5884 0.00000
430 6.6749 0.00000
431 6.7040 0.00000
432 6.7159 0.00000
433 6.7297 0.00000
434 6.7856 0.00000
435 6.7884 0.00000
436 6.8508 0.00000
437 6.8820 0.00000
438 6.9189 0.00000
439 6.9409 0.00000
440 6.9952 0.00000
441 6.9995 0.00000
442 7.0274 0.00000
443 7.0773 0.00000
444 7.1328 0.00000
445 7.1429 0.00000
446 7.1783 0.00000
447 7.1922 0.00000
448 7.2267 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.452 -0.032 -0.312 -0.106 -0.004 -0.069
-4.359 2.233 0.286 0.053 0.239 0.067 0.003 0.045
-0.452 0.286 1.887 -0.198 0.247 0.204 -0.039 0.035
-0.032 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027
-0.312 0.239 0.247 0.209 1.523 0.035 0.027 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.027 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3813.56089 120.14697 -2872.65895 -160.08716 2273.99585 1147.85050
Hartree 6023.22080 9693.25249 6576.28631 -295.55734 1164.45465 222.39418
E(xc) -2772.75376 -2774.49726 -2771.97190 1.04782 5.79677 4.95350
Local -10843.97670-18535.92948-12387.45498 483.54664 -3366.74476 -1289.42089
n-local -1259.78557 -1258.78532 -1258.21790 -8.24298 0.16422 -5.24605
augment 137.11418 139.32507 140.83984 -0.37932 2.26797 0.22502
Kinetic 11614.07170 11704.54918 11658.91128 -18.26778 -81.24874 -76.37094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8558613 -16.1239775 -18.4519130 2.0598956 -1.3140500 4.3853216
in kB -12.9496779 -10.5158025 -12.0340451 1.3434313 -0.8570026 2.8600372
external PRESSURE = -11.8331751 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.105E+02 0.408E+01 0.598E+02 0.988E-12 -.153E-12 -.991E-12 -.105E+02 -.409E+01 -.597E+02 -.539E-01 -.258E-01 -.499E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61594 5.98113 11.94194 0.005990 0.010068 0.001798
0.30549 6.68391 12.54685 -0.000911 0.004987 0.000955
0.39610 7.95625 11.96330 -0.006468 -0.003241 -0.000719
12.79012 8.06784 10.92740 0.005549 -0.006866 0.008882
1.31737 8.90167 12.39987 0.001077 0.001081 -0.001726
2.12216 8.49102 13.45675 -0.011341 0.000176 -0.015418
2.04234 7.21134 0.48643 -0.010887 -0.015246 -0.005925
1.13811 6.25596 0.03763 0.001515 0.000275 0.000544
2.88346 7.18607 1.70991 0.012156 0.013713 0.009850
3.01192 9.32417 0.76164 0.015740 0.004539 0.012076
3.64791 9.08613 3.13427 0.005378 0.007492 0.009097
4.58753 10.10576 3.27408 0.007078 0.004958 -0.001083
4.67989 10.81747 4.47176 -0.002026 -0.003858 0.000986
3.82704 10.48740 5.52317 -0.002601 -0.004928 -0.010145
2.89122 9.45355 5.39129 0.005094 -0.006062 -0.017062
2.80171 8.75400 4.20152 -0.006346 0.001147 0.009916
4.47685 12.28325 7.05065 -0.010129 -0.017667 0.002509
5.86482 12.38450 7.08770 -0.000203 0.008001 -0.006869
6.44397 0.03895 7.67195 0.007475 -0.000623 0.004484
5.63144 1.04163 8.20264 0.000486 0.010326 0.001106
4.23916 0.94758 8.12176 0.003777 0.002423 0.007979
3.66687 13.30030 7.54283 0.009798 0.013615 -0.006699
7.16969 2.05948 9.91817 0.005910 0.000888 0.001906
7.29374 3.43186 10.48179 -0.004563 0.006632 0.000495
6.34772 4.24991 9.85598 0.000400 0.003342 -0.001705
5.66674 3.45257 8.81374 0.003195 0.001091 -0.002429
6.15291 5.58553 10.19453 0.003088 -0.003286 -0.008497
7.02339 6.06831 11.16358 -0.003550 -0.002324 -0.000026
7.99044 5.25826 11.76414 0.000927 -0.017819 -0.005219
8.14954 3.90919 11.46834 0.006811 -0.004053 0.001365
8.84775 6.11097 12.61410 0.000675 0.005421 0.007557
7.22558 7.46316 11.63724 -0.004246 -0.000902 0.000411
9.27900 8.56740 12.60662 0.009447 0.000162 0.001503
10.26291 8.51027 0.06224 -0.013384 -0.009762 -0.003518
11.25398 9.48124 0.10861 0.005854 0.005909 0.007891
11.24189 10.53373 12.73495 0.011928 -0.000832 -0.007863
10.22625 10.63554 11.78518 -0.010806 0.004801 -0.005367
9.24676 9.65083 11.71393 -0.005810 -0.010700 -0.001619
12.58757 11.97363 0.46236 0.005990 0.006675 -0.008390
0.45469 12.10377 0.84379 0.007482 -0.008045 -0.004529
0.76811 12.50141 2.14902 0.015726 0.003639 -0.002028
13.20477 12.80386 3.03579 0.004292 0.004234 0.013313
11.87291 12.78156 2.60013 -0.007983 -0.005365 -0.018884
11.55836 12.35291 1.32640 0.010452 -0.004806 0.000081
12.54531 12.32559 5.32884 -0.003531 -0.000421 -0.009226
12.60269 13.03733 6.61053 0.000985 -0.002043 -0.006212
0.19144 0.48039 6.54774 -0.000206 -0.004929 -0.018512
0.67551 0.53174 5.12315 0.000678 -0.002058 0.003970
0.61431 1.16639 7.68313 -0.007838 -0.003288 -0.006680
13.31369 0.96420 8.83118 0.000336 -0.001527 0.005695
12.14633 0.20613 8.80503 -0.005055 -0.011746 -0.008461
11.77739 12.89798 7.71448 0.002161 0.005728 0.001265
11.45157 0.31091 10.09973 -0.002271 0.006144 0.008720
0.04506 1.48846 10.24582 -0.002833 0.009009 0.012789
11.91534 1.47376 12.25967 0.008297 -0.000664 -0.005537
10.56488 1.48855 12.65463 -0.020772 -0.011547 -0.006832
10.19614 1.93564 0.38431 -0.006231 0.009571 0.001001
11.16570 2.40104 1.27369 0.007011 -0.007817 -0.007388
12.51196 2.36134 0.90386 0.025028 0.004778 -0.006872
12.88839 1.88992 13.18736 0.010691 -0.005849 -0.000518
9.77260 3.39305 3.04157 0.014427 -0.008279 0.016477
8.81459 4.03809 2.25261 -0.006654 0.001847 -0.023990
7.75420 4.71737 2.85940 -0.003346 -0.003398 0.002385
7.63957 4.75528 4.24742 -0.015962 0.013488 0.008022
8.59318 4.09288 5.03354 -0.002998 -0.000458 0.007506
9.64819 3.41181 4.43911 -0.001094 -0.001416 0.021907
5.40878 5.37113 5.42803 -0.006635 0.001984 -0.005861
5.13131 6.51033 6.37688 -0.011086 0.008877 0.009479
6.23911 7.36627 6.36829 0.003009 0.008307 0.000703
7.18450 6.87987 5.34071 -0.004565 0.004981 -0.002595
6.38175 8.44802 7.23404 -0.002757 0.007435 0.004194
5.31090 8.65424 8.09208 0.001547 -0.009868 -0.003815
4.15903 7.86557 8.05410 -0.006476 -0.001016 -0.000773
4.03735 6.76119 7.20652 -0.007877 0.000855 0.003278
3.15772 8.48569 8.97048 0.012529 -0.002768 -0.008124
5.11115 9.75422 9.06529 -0.010901 0.001729 0.002164
3.05010 10.77622 10.04647 0.003841 0.004163 0.000438
1.68581 10.93189 9.77735 0.009564 -0.006346 0.003244
1.01801 12.10093 10.13283 0.002317 0.008270 0.004470
1.72348 13.17887 10.67571 0.000874 0.005024 0.004182
3.05402 12.98080 11.06004 0.002560 -0.011868 -0.001727
3.71034 11.78379 10.77217 -0.001452 -0.002975 0.000250
1.51035 3.62619 10.07749 -0.029618 -0.012034 -0.026764
0.10453 3.06414 10.24682 -0.000846 -0.004896 0.010101
12.57458 3.59668 9.26608 0.021821 0.006693 -0.006433
12.96864 4.30610 8.18227 -0.013071 -0.011096 0.016019
0.90553 4.52260 7.89284 0.013418 -0.013608 0.026381
1.86723 4.16907 8.77624 0.016174 0.020759 -0.043377
11.08474 5.87904 7.97799 0.005002 -0.015975 -0.002875
10.87368 7.00038 7.05736 -0.001307 0.008087 0.002817
11.51306 6.70883 5.84325 -0.003218 -0.002660 0.003392
12.29673 5.46192 6.03181 -0.005750 0.008388 0.005216
11.38481 7.53010 4.72547 -0.003751 0.004924 -0.007636
10.62781 8.67818 4.93873 0.005523 -0.002961 -0.008808
10.10778 9.01528 6.19019 0.000389 -0.000690 0.004168
10.19016 8.18380 7.29544 -0.006625 0.005905 0.001441
9.32891 10.26229 6.06100 0.015690 -0.027941 0.001291
10.09357 9.65864 3.95672 0.002768 -0.009705 -0.007299
8.61078 11.69030 4.17394 0.007808 -0.023242 -0.002109
7.82214 11.57995 3.02448 0.006279 0.008686 0.010627
7.03610 12.65438 2.60709 -0.006682 -0.007015 -0.021347
7.04088 0.37185 3.35137 -0.005698 0.009424 -0.000219
7.87209 0.49406 4.47007 0.016515 0.018564 0.020787
8.65805 12.90167 4.87611 0.008283 -0.006410 0.007127
5.59257 1.73049 1.95246 0.005878 0.005931 0.022806
4.40916 2.46508 2.06679 -0.012754 0.001032 -0.008316
3.75605 2.87204 0.90646 -0.009223 0.009067 -0.005790
4.26533 2.54279 13.18456 0.002749 -0.001111 0.014334
5.44658 1.80680 13.09535 0.010006 -0.005339 -0.004769
6.12983 1.40705 0.70529 -0.010234 -0.002985 -0.022552
12.07882 6.87112 11.02173 0.000480 -0.010835 0.002826
3.38491 8.50479 1.86296 -0.007910 -0.003451 -0.002923
6.18954 2.14957 8.89549 -0.003102 -0.001681 0.001774
8.41923 7.44926 12.40253 0.012009 0.023989 0.004144
13.38090 13.01917 4.43452 0.005627 0.007586 0.012075
12.27553 1.05574 10.94384 0.000188 0.001292 -0.010858
6.71814 5.62871 4.91750 0.023511 -0.022788 -0.015129
3.75571 9.65593 9.50511 0.000806 -0.003734 0.000803
12.04757 5.03825 7.38193 -0.011850 0.011733 0.002389
9.30175 10.57059 4.69726 -0.000146 0.011869 -0.009284
3.79652 11.10971 6.74559 0.003404 0.012734 0.017161
12.19492 4.85736 12.18489 -0.004284 -0.005672 -0.002604
12.54644 8.97207 10.14099 0.000963 0.000975 0.000294
3.07661 6.25974 2.48240 -0.001503 -0.001884 0.000916
3.32338 10.49564 0.61626 -0.000464 0.004096 -0.001604
12.27074 11.47764 12.74259 0.011379 0.011634 0.003520
7.73826 1.04129 10.27275 -0.004730 0.000576 0.000070
4.82293 3.83013 8.01193 0.004778 0.001509 0.003573
9.76367 5.74807 13.33484 -0.000572 0.003996 0.002780
6.52526 8.43821 11.40938 -0.001845 0.002857 0.001784
10.91771 2.78052 2.58426 0.003962 0.002505 0.019049
11.93029 11.29581 5.08585 -0.003449 -0.001936 0.002509
1.51238 1.26096 4.62329 -0.004784 -0.003042 -0.000093
10.34290 13.31578 10.35024 -0.001956 -0.002218 -0.004966
2.28912 3.68426 11.03499 0.021303 -0.000667 0.032161
1.22515 0.99746 10.88658 -0.003462 -0.000264 -0.006404
4.71104 4.42166 5.13848 -0.007051 -0.008452 -0.004232
8.18003 7.44078 4.90358 -0.005549 -0.004090 0.000334
2.02305 8.07892 9.19172 -0.009851 -0.002117 0.002652
5.92038 10.59893 9.40072 0.003913 0.003053 -0.000163
6.22420 1.44997 3.15119 -0.007513 0.007570 0.003274
10.53768 5.67813 9.06113 0.004532 0.006813 -0.001649
13.03887 4.89120 5.25223 0.005585 -0.005168 -0.011897
8.77381 10.88198 6.96473 -0.011483 0.016176 0.014652
10.23677 9.67303 2.74883 -0.003789 0.007701 0.013616
1.36269 9.90710 11.98577 0.002104 -0.010332 0.005150
1.03866 5.27193 0.49725 0.002630 0.009374 0.000050
5.22429 10.37213 2.43327 -0.000540 0.000434 -0.003023
5.39435 11.63322 4.56598 0.002440 -0.000191 -0.000257
2.21523 9.23871 6.21910 -0.006337 0.001875 0.006190
2.05621 7.96745 4.08746 -0.004529 0.001921 0.003525
6.50968 11.58190 6.73749 0.000653 -0.004071 -0.000543
7.52741 0.09631 7.76430 0.001007 -0.001285 0.003394
3.61475 1.72669 8.55280 -0.002266 0.000121 0.002811
2.58975 13.15674 7.53115 -0.007685 -0.001690 0.002683
5.40216 6.20741 9.70904 0.008095 0.001419 0.001472
8.91921 3.29767 11.93990 -0.009312 0.008496 0.000773
10.26887 7.70298 0.78665 0.001812 0.002757 -0.000081
12.01402 9.43723 0.88720 -0.000689 0.002842 -0.003122
10.19546 11.48364 11.10410 0.007832 0.000344 -0.006979
8.45958 9.73659 10.96582 0.006575 0.003179 -0.004455
1.25427 11.84171 0.15091 0.002018 0.001111 0.000987
1.80895 12.53314 2.47299 -0.001360 -0.000779 -0.001586
11.07266 13.07535 3.27835 -0.004272 0.005000 0.007574
10.52018 12.28468 1.00451 0.001468 0.003486 -0.001268
1.48178 1.82360 7.65271 0.006172 0.000841 0.004038
10.91072 12.23493 7.74396 0.002265 0.001042 -0.000211
9.79919 1.11539 11.97680 0.000436 0.002524 -0.000690
9.14706 1.89958 0.67659 -0.002443 -0.002452 -0.002281
13.26956 2.67816 1.62270 -0.005787 -0.004155 -0.000537
0.47689 1.84623 12.93628 -0.011883 0.004485 0.005522
8.93183 4.07697 1.17293 -0.001604 0.000750 -0.000901
7.02925 5.25229 2.24465 -0.008761 0.005803 -0.008049
8.51464 4.13535 6.12257 0.000793 0.001304 -0.010330
10.40552 2.90648 5.04108 -0.007945 0.008307 -0.008366
7.25366 9.10204 7.24374 -0.005056 -0.006880 -0.003566
3.14435 6.14014 7.18803 0.000589 0.004634 0.002328
1.11013 10.13203 9.31920 -0.005228 -0.005964 -0.003218
13.41947 12.12673 9.97189 -0.005971 -0.000777 0.000288
3.58492 0.31120 11.57542 -0.004934 -0.003372 -0.001594
4.75123 11.66421 11.06122 -0.011768 -0.002592 -0.003225
13.25558 3.36856 11.25933 0.003185 -0.006516 -0.006722
11.51854 3.43735 9.47926 -0.002787 -0.001017 0.000261
1.17339 5.00197 6.95122 0.000397 -0.002254 -0.009401
2.92036 4.37827 8.58769 -0.023473 -0.009271 0.002223
11.81340 7.27651 3.75470 -0.006586 0.000210 0.018360
9.74253 8.43214 8.25857 0.002799 -0.001588 -0.012799
7.79949 10.64193 2.47113 -0.000750 -0.013548 -0.001225
6.38640 12.54144 1.74046 0.002207 -0.002158 0.002041
7.85936 1.43147 5.02295 -0.001310 -0.005959 -0.006765
9.28434 12.99426 5.76099 -0.003022 0.002035 0.004403
4.03299 2.72041 3.05817 0.003102 0.004849 0.013099
2.84074 3.46058 0.99045 0.004948 -0.004364 0.007037
5.85583 1.52566 12.12472 -0.006706 -0.003982 -0.001368
7.06370 0.85380 0.62078 0.013170 -0.006005 -0.003698
11.29988 6.61520 10.40602 0.003586 0.000286 0.000143
3.73884 2.86419 12.28831 -0.011302 0.000196 -0.004851
-----------------------------------------------------------------------------------
total drift: -0.008262 -0.030067 0.074132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6296932260 eV
energy without entropy= -1428.6786759652 energy(sigma->0) = -1428.64602081
d Force = 0.3399504E-03[ 0.132E-03, 0.547E-03] d Energy = 0.4009479E-03-0.610E-04
d Force =-0.1033056E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1033056E+01 0.304E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2008032E-04 (-0.3070604E-02)
number of electron 692.0000069 magnetization
augmentation part 29.5115566 magnetization
free energy = -0.142862971196E+04 energy without entropy= -0.142867870308E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.5396808E-04 (-0.6555092E-04)
number of electron 692.0000069 magnetization
augmentation part 29.5115479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
0.9588
free energy = -0.142862976593E+04 energy without entropy= -0.142867874881E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3159359E-05 (-0.1283001E-05)
number of electron 692.0000069 magnetization
augmentation part 29.5115479 magnetization
free energy = -0.142862976277E+04 energy without entropy= -0.142867875517E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1546 2 -55.2461 3 -55.2646 4 -57.1749 5 -55.1117
6 -55.3149 7 -55.3304 8 -55.2152 9 -57.2524 10 -57.2728
11 -55.3616 12 -54.4444 13 -54.3259 14 -55.8760 15 -54.3773
16 -54.4944 17 -55.6867 18 -54.2644 19 -54.3666 20 -55.4071
21 -54.4205 22 -54.2581 23 -57.4285 24 -55.5381 25 -55.5346
26 -57.4707 27 -55.4386 28 -55.5438 29 -55.5088 30 -55.3575
31 -57.4046 32 -57.4511 33 -55.3237 34 -54.1327 35 -54.0828
36 -55.4450 37 -53.8915 38 -54.1534 39 -55.5861 40 -54.1516
41 -54.3219 42 -55.2700 43 -54.2823 44 -54.1426 45 -57.3195
46 -55.3463 47 -55.4273 48 -57.3131 49 -55.2942 50 -55.4984
51 -55.2680 52 -55.2144 53 -56.9542 54 -57.5094 55 -55.3811
56 -54.2126 57 -54.3040 58 -55.7126 59 -54.1847 60 -54.2833
61 -55.9928 62 -54.4015 63 -54.5725 64 -55.4167 65 -54.6768
66 -54.5173 67 -57.2307 68 -55.4004 69 -55.4000 70 -57.2919
71 -55.2405 72 -55.3430 73 -55.3938 74 -55.3236 75 -57.3324
76 -57.1749 77 -55.3191 78 -54.1839 79 -54.2384 80 -55.7612
81 -54.1492 82 -54.1987 83 -56.4651 84 -55.0499 85 -55.0424
86 -56.0578 87 -55.1962 88 -54.6336 89 -57.8846 90 -55.6140
91 -55.6200 92 -57.7307 93 -55.4270 94 -55.4538 95 -55.4355
96 -55.4156 97 -57.3616 98 -57.3068 99 -55.4602 100 -54.5550
101 -54.4411 102 -55.8780 103 -54.3255 104 -54.5319 105 -55.4766
106 -53.8050 107 -53.8673 108 -53.6645 109 -53.9911 110 -54.0613
111 -70.2752 112 -70.6290 113 -70.9103 114 -70.8779 115 -70.7013
116 -70.5750 117 -70.6088 118 -70.6991 119 -71.1991 120 -70.8108
121 -77.2670 122 -75.8473 123 -75.8192 124 -75.9546 125 -76.0090
126 -76.8747 127 -76.1020 128 -76.1909 129 -76.1444 130 -76.1542
131 -77.3105 132 -76.0989 133 -75.9483 134 -75.5368 135 -75.7686
136 -77.1949 137 -75.8608 138 -76.0264 139 -76.0160 140 -75.8834
141 -77.1478 142 -76.7058 143 -76.4547 144 -76.0771 145 -75.9970
146 -37.9615 147 -38.1228 148 -37.6274 149 -37.6376 150 -37.7627
151 -37.7721 152 -37.4826 153 -37.5199 154 -37.7604 155 -37.6633
156 -38.4112 157 -38.2178 158 -37.2884 159 -37.4153 160 -36.9732
161 -37.2926 162 -37.3393 163 -37.4329 164 -37.5888 165 -37.4529
166 -38.3008 167 -38.1291 168 -37.2473 169 -37.7290 170 -37.4159
171 -37.4430 172 -37.6386 173 -37.7355 174 -38.0386 175 -37.8634
176 -38.1792 177 -38.2699 178 -37.2811 179 -37.6913 180 -37.3834
181 -37.2067 182 -37.8852 183 -38.1220 184 -38.2002 185 -37.7439
186 -38.3345 187 -38.3706 188 -37.7161 189 -37.7558 190 -37.6067
191 -37.8244 192 -36.9023 193 -37.0591 194 -37.3397 195 -37.5941
196 -39.8466 197 -36.8219
E-fermi : -0.4046 XC(G=0): -7.3464 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9967 2.00000
2 -22.6730 2.00000
3 -22.6649 2.00000
4 -22.6268 2.00000
5 -22.6258 2.00000
6 -22.5760 2.00000
7 -22.5738 2.00000
8 -22.5425 2.00000
9 -22.4740 2.00000
10 -22.4489 2.00000
11 -22.4057 2.00000
12 -22.4033 2.00000
13 -22.3515 2.00000
14 -22.2979 2.00000
15 -22.2284 2.00000
16 -22.1016 2.00000
17 -22.0849 2.00000
18 -21.9868 2.00000
19 -21.9355 2.00000
20 -21.9018 2.00000
21 -21.8821 2.00000
22 -21.8675 2.00000
23 -21.7992 2.00000
24 -21.7446 2.00000
25 -21.5107 2.00000
26 -20.2835 2.00000
27 -19.9534 2.00000
28 -19.8908 2.00000
29 -19.8817 2.00000
30 -19.7753 2.00000
31 -19.7372 2.00000
32 -19.7347 2.00000
33 -19.6991 2.00000
34 -19.6520 2.00000
35 -19.3847 2.00000
36 -18.1694 2.00000
37 -18.1036 2.00000
38 -17.9798 2.00000
39 -17.9326 2.00000
40 -17.7569 2.00000
41 -17.2881 2.00000
42 -17.1371 2.00000
43 -17.1207 2.00000
44 -16.9829 2.00000
45 -16.9086 2.00000
46 -16.8497 2.00000
47 -16.7678 2.00000
48 -16.6919 2.00000
49 -16.5945 2.00000
50 -16.4134 2.00000
51 -16.0268 2.00000
52 -15.9581 2.00000
53 -15.8632 2.00000
54 -15.7566 2.00000
55 -15.6274 2.00000
56 -15.3662 2.00000
57 -15.2787 2.00000
58 -15.2534 2.00000
59 -15.0690 2.00000
60 -15.0132 2.00000
61 -14.9961 2.00000
62 -14.7875 2.00000
63 -14.7575 2.00000
64 -14.7272 2.00000
65 -14.4265 2.00000
66 -14.3428 2.00000
67 -14.2930 2.00000
68 -14.2229 2.00000
69 -14.1998 2.00000
70 -14.1796 2.00000
71 -14.0908 2.00000
72 -14.0305 2.00000
73 -13.9926 2.00000
74 -13.9751 2.00000
75 -13.9308 2.00000
76 -13.8713 2.00000
77 -13.7153 2.00000
78 -13.6538 2.00000
79 -13.4939 2.00000
80 -13.3889 2.00000
81 -13.0468 2.00000
82 -12.9241 2.00000
83 -12.8896 2.00000
84 -12.7890 2.00000
85 -12.6652 2.00000
86 -12.5705 2.00000
87 -12.5523 2.00000
88 -12.5094 2.00000
89 -12.4496 2.00000
90 -12.2891 2.00000
91 -12.1746 2.00000
92 -12.0058 2.00000
93 -11.9713 2.00000
94 -11.7464 2.00000
95 -11.7051 2.00000
96 -11.6256 2.00000
97 -11.4694 2.00000
98 -11.4544 2.00000
99 -11.3301 2.00000
100 -11.2100 2.00000
101 -11.1711 2.00000
102 -11.0741 2.00000
103 -11.0468 2.00000
104 -10.9961 2.00000
105 -10.9794 2.00000
106 -10.9010 2.00000
107 -10.8366 2.00000
108 -10.6941 2.00000
109 -10.6559 2.00000
110 -10.5721 2.00000
111 -10.5509 2.00000
112 -10.5328 2.00000
113 -10.4219 2.00000
114 -10.3802 2.00000
115 -10.3386 2.00000
116 -10.2725 2.00000
117 -10.2674 2.00000
118 -10.2074 2.00000
119 -10.1874 2.00000
120 -10.1084 2.00000
121 -10.0586 2.00000
122 -10.0073 2.00000
123 -9.9216 2.00000
124 -9.8023 2.00000
125 -9.7130 2.00000
126 -9.5755 2.00000
127 -9.4757 2.00000
128 -9.4181 2.00000
129 -9.3295 2.00000
130 -9.2199 2.00000
131 -9.1758 2.00000
132 -9.1190 2.00000
133 -9.0996 2.00000
134 -9.0450 2.00000
135 -8.9528 2.00000
136 -8.8645 2.00000
137 -8.8196 2.00000
138 -8.8026 2.00000
139 -8.7895 2.00000
140 -8.7115 2.00000
141 -8.7017 2.00000
142 -8.4659 2.00000
143 -8.4012 2.00000
144 -8.3535 2.00000
145 -8.2859 2.00000
146 -8.1451 2.00000
147 -8.1075 2.00000
148 -8.0788 2.00000
149 -8.0167 2.00000
150 -7.9034 2.00000
151 -7.8671 2.00000
152 -7.8478 2.00000
153 -7.8012 2.00000
154 -7.7859 2.00000
155 -7.7127 2.00000
156 -7.6721 2.00000
157 -7.6276 2.00000
158 -7.5768 2.00000
159 -7.5323 2.00000
160 -7.4264 2.00000
161 -7.3946 2.00000
162 -7.3462 2.00000
163 -7.3007 2.00000
164 -7.2177 2.00000
165 -7.1942 2.00000
166 -7.1586 2.00000
167 -7.1433 2.00000
168 -7.1225 2.00000
169 -7.1181 2.00000
170 -7.1029 2.00000
171 -7.0543 2.00000
172 -7.0318 2.00000
173 -7.0201 2.00000
174 -7.0046 2.00000
175 -6.9630 2.00000
176 -6.9358 2.00000
177 -6.9126 2.00000
178 -6.8892 2.00000
179 -6.8547 2.00000
180 -6.8242 2.00000
181 -6.8159 2.00000
182 -6.7984 2.00000
183 -6.7496 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3813.71906 119.95070 -2871.97526 -159.94725 2274.04955 1148.31172
Hartree 6023.23190 9693.21658 6576.62504 -295.55207 1164.45774 222.71118
E(xc) -2772.75650 -2774.49982 -2771.97163 1.04824 5.79683 4.95423
Local -10843.84348-18535.71663-12388.44063 483.41792 -3366.78764 -1290.18145
n-local -1259.78354 -1258.78384 -1258.21837 -8.24498 0.16484 -5.24865
augment 137.11411 139.32538 140.84019 -0.37923 2.26750 0.22428
Kinetic 11614.11092 11704.57871 11658.87084 -18.28044 -81.25737 -76.38569
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8312698 -16.1145374 -18.4554220 2.0621755 -1.3085622 4.3856105
in kB -12.9336397 -10.5096458 -12.0363336 1.3449182 -0.8534235 2.8602256
external PRESSURE = -11.8265397 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.554E+02 0.320E+02 0.184E+02 -.603E+02 -.353E+02 -.185E+02 0.484E+01 0.340E+01 0.107E+00 -.147E-03 0.283E-04 0.141E-03
0.414E+02 0.312E+02 0.385E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.243E+01 -.507E-04 -.503E-04 0.202E-03
0.482E+02 0.297E+02 0.108E+02 -.541E+02 -.298E+02 -.117E+02 0.588E+01 0.190E-01 0.837E+00 -.180E-03 0.372E-03 0.361E-04
-.457E+02 -.330E+02 -.481E+02 0.486E+02 0.372E+02 0.509E+02 -.282E+01 -.426E+01 -.278E+01 -.292E-04 -.420E-05 -.162E-03
-.678E+02 -.645E+01 -.527E+02 0.736E+02 0.578E+01 0.543E+02 -.576E+01 0.669E+00 -.153E+01 0.373E-04 0.392E-03 0.258E-03
0.514E+01 -.263E+02 -.579E+02 -.678E+01 0.280E+02 0.631E+02 0.164E+01 -.167E+01 -.518E+01 -.973E-05 0.316E-04 -.128E-03
0.733E+02 0.111E+02 -.653E+00 -.790E+02 -.118E+02 0.184E+01 0.573E+01 0.763E+00 -.118E+01 0.235E-04 -.133E-03 -.720E-04
-.336E+02 -.271E+02 0.655E+02 0.351E+02 0.296E+02 -.707E+02 -.150E+01 -.250E+01 0.515E+01 0.640E-04 0.249E-03 0.314E-03
-.410E+02 -.183E+02 0.148E+02 0.467E+02 0.194E+02 -.158E+02 -.575E+01 -.107E+01 0.103E+01 -.516E-04 0.466E-03 0.555E-03
-.405E+02 0.220E+02 0.638E+02 0.428E+02 -.233E+02 -.690E+02 -.229E+01 0.137E+01 0.525E+01 0.645E-04 0.273E-03 0.306E-04
0.239E+02 -.182E+02 -.571E+02 -.262E+02 0.196E+02 0.623E+02 0.239E+01 -.139E+01 -.522E+01 -.113E-03 0.204E-03 -.799E-04
0.228E+02 0.500E+02 0.554E+02 -.229E+02 -.551E+02 -.584E+02 0.600E-01 0.504E+01 0.301E+01 0.131E-03 -.765E-04 -.248E-03
0.378E+02 0.217E+02 0.619E+02 -.413E+02 -.223E+02 -.665E+02 0.350E+01 0.618E+00 0.466E+01 -.115E-03 -.375E-03 -.164E-03
-.271E+00 -.464E+02 -.374E+02 0.170E+00 0.515E+02 0.403E+02 0.100E+00 -.507E+01 -.294E+01 -.212E-04 0.163E-03 0.253E-03
-.274E+02 -.342E+02 -.468E+02 0.308E+02 0.347E+02 0.516E+02 -.332E+01 -.483E+00 -.479E+01 0.319E-03 -.134E-03 0.935E-04
0.380E+02 -.162E+02 -.444E+02 -.400E+02 0.176E+02 0.498E+02 0.203E+01 -.140E+01 -.536E+01 -.669E-03 -.175E-03 -.545E-04
0.442E+02 -.297E+02 -.176E+02 -.490E+02 0.328E+02 0.181E+02 0.480E+01 -.312E+01 -.466E+00 -.349E-03 0.133E-03 -.560E-03
-.138E+02 0.260E+02 0.251E+02 0.159E+02 -.275E+02 -.301E+02 -.217E+01 0.153E+01 0.509E+01 0.441E-03 0.341E-03 0.680E-04
-.396E+02 0.364E+02 0.211E+02 0.445E+02 -.394E+02 -.216E+02 -.494E+01 0.295E+01 0.511E+00 0.342E-03 0.483E-04 -.176E-03
0.554E+02 0.295E+01 0.317E+02 -.609E+02 -.481E+01 -.361E+02 0.554E+01 0.186E+01 0.435E+01 0.827E-04 0.344E-03 0.292E-03
0.102E+02 -.183E+02 0.169E+02 -.132E+02 0.201E+02 -.217E+02 0.294E+01 -.180E+01 0.485E+01 0.258E-03 0.351E-03 -.120E-03
-----------------------------------------------------------------------------------------------
0.105E+02 0.401E+01 0.597E+02 0.584E-12 0.203E-12 -.785E-12 -.105E+02 -.406E+01 -.597E+02 0.384E-02 0.142E-01 0.424E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61604 5.98096 11.94208 0.005774 0.013598 0.000367
0.30554 6.68386 12.54702 -0.000636 0.004524 0.002609
0.39617 7.95617 11.96342 -0.006805 -0.002391 -0.000896
12.79017 8.06771 10.92746 0.007604 -0.007732 0.010592
1.31744 8.90165 12.39998 0.000128 0.000806 -0.002636
2.12219 8.49105 13.45691 -0.011377 0.002006 -0.015864
2.04233 7.21144 0.48665 -0.012670 -0.018230 -0.004489
1.13812 6.25598 0.03793 -0.000379 0.000217 -0.000338
2.88342 7.18621 1.71010 0.013214 0.011631 0.013572
3.01197 9.32420 0.76169 0.017618 0.006820 0.012992
3.64782 9.08632 3.13436 0.004345 0.006634 0.008378
4.58745 10.10583 3.27419 0.009967 0.007105 -0.003336
4.67985 10.81750 4.47186 0.000287 -0.000151 0.002171
3.82699 10.48757 5.52327 -0.002839 -0.004586 -0.009708
2.89111 9.45381 5.39137 0.002372 -0.005898 -0.014840
2.80158 8.75430 4.20159 -0.006168 0.002758 0.009811
4.47690 12.28338 7.05068 -0.008994 -0.016260 0.004377
5.86488 12.38458 7.08782 0.001942 0.008926 -0.006363
6.44401 0.03905 7.67205 0.009316 -0.000177 0.005739
5.63151 1.04175 8.20276 0.000048 0.008807 -0.000182
4.23924 0.94768 8.12183 0.003985 0.004488 0.009825
3.66693 13.30039 7.54297 0.011166 0.015132 -0.006606
7.16961 2.05948 9.91843 0.005598 0.001823 0.003292
7.29378 3.43193 10.48201 -0.006549 0.006297 -0.000560
6.34790 4.25005 9.85601 0.001083 0.002093 -0.002245
5.66696 3.45266 8.81372 0.003016 0.003380 -0.002641
6.15316 5.58574 10.19438 0.004891 -0.004977 -0.010653
7.02357 6.06845 11.16344 -0.001245 -0.000134 0.001015
7.99048 5.25838 11.76422 0.001729 -0.017637 -0.004998
8.14951 3.90925 11.46861 0.005303 -0.003510 0.001298
8.84784 6.11114 12.61411 0.001144 0.003500 0.007955
7.22589 7.46337 11.63698 -0.006233 -0.000785 -0.002107
9.27913 8.56751 12.60651 0.011341 0.001161 0.000960
10.26292 8.51047 0.06225 -0.013542 -0.010568 -0.002049
11.25403 9.48136 0.10865 0.006396 0.006282 0.009273
11.24212 10.53380 12.73490 0.012606 -0.001789 -0.008589
10.22665 10.63551 11.78493 -0.011239 0.003149 -0.006871
9.24712 9.65083 11.71369 -0.003852 -0.010335 -0.002871
12.58789 11.97360 0.46233 0.001221 0.008237 -0.007621
0.45493 12.10380 0.84388 0.010854 -0.010869 -0.011332
0.76828 12.50135 2.14898 0.020824 0.004573 0.003756
13.20499 12.80386 3.03573 0.000413 0.004840 0.015206
11.87311 12.78168 2.60005 -0.006365 -0.005895 -0.022509
11.55859 12.35302 1.32625 0.014127 -0.003879 0.001745
12.54531 12.32561 5.32882 -0.003357 -0.000444 -0.011587
12.60261 13.03734 6.61051 0.000239 -0.002875 -0.006611
0.19143 0.48032 6.54776 0.000127 -0.004729 -0.017995
0.67560 0.53170 5.12321 0.000913 -0.003408 0.002866
0.61434 1.16624 7.68318 -0.005391 -0.002503 -0.007464
13.31366 0.96410 8.83116 0.000275 -0.001584 0.007538
12.14627 0.20614 8.80499 -0.007444 -0.014433 -0.010626
11.77724 12.89792 7.71442 0.003573 0.008189 0.002544
11.45146 0.31091 10.09959 -0.003504 0.009072 0.013984
0.04500 1.48832 10.24578 -0.001535 0.010584 0.014978
11.91526 1.47383 12.25965 0.007446 -0.001146 -0.008567
10.56477 1.48870 12.65448 -0.019878 -0.010362 -0.005243
10.19611 1.93571 0.38417 -0.009518 0.012107 0.001879
11.16561 2.40115 1.27360 0.008109 -0.007505 -0.007923
12.51189 2.36133 0.90381 0.024400 0.005939 -0.006430
12.88830 1.88993 13.18729 0.009682 -0.005347 0.001532
9.77246 3.39314 3.04148 0.012988 -0.006166 0.013330
8.81443 4.03809 2.25249 -0.008283 0.001773 -0.022055
7.75400 4.71732 2.85932 -0.003396 -0.005079 -0.000001
7.63938 4.75529 4.24730 -0.015391 0.012550 0.008292
8.59304 4.09298 5.03345 -0.005011 0.000613 0.005598
9.64806 3.41197 4.43898 -0.001897 -0.001004 0.025276
5.40864 5.37108 5.42789 -0.007967 0.001354 -0.006864
5.13117 6.51026 6.37672 -0.012186 0.008303 0.008640
6.23893 7.36618 6.36815 0.004446 0.009867 -0.000408
7.18440 6.87977 5.34060 -0.005276 0.007020 -0.001656
6.38157 8.44797 7.23385 -0.004586 0.007597 0.004070
5.31069 8.65422 8.09185 0.002439 -0.009666 -0.005164
4.15890 7.86548 8.05392 -0.009610 -0.000633 -0.000371
4.03722 6.76107 7.20637 -0.007033 0.002816 0.003737
3.15755 8.48559 8.97037 0.013751 -0.002054 -0.008811
5.11098 9.75418 9.06505 -0.012724 0.001927 0.001985
3.04990 10.77613 10.04633 0.005215 0.002428 -0.000935
1.68564 10.93175 9.77716 0.008111 -0.007148 0.002975
1.01784 12.10074 10.13275 0.002643 0.006754 0.004343
1.72338 13.17863 10.67567 -0.000231 0.006122 0.004629
3.05392 12.98062 11.05998 0.002557 -0.013644 -0.001813
3.71023 11.78362 10.77203 -0.003200 -0.002387 0.000081
1.51055 3.62590 10.07731 -0.032799 -0.013531 -0.033878
0.10469 3.06412 10.24670 -0.003292 -0.007566 0.015857
12.57461 3.59665 9.26614 0.020719 0.005718 -0.004094
12.96861 4.30593 8.18230 -0.014428 -0.008151 0.011777
0.90542 4.52234 7.89267 0.018994 -0.013865 0.025440
1.86726 4.16876 8.77604 0.017026 0.020484 -0.051135
11.08474 5.87908 7.97810 0.007231 -0.019291 -0.004234
10.87367 7.00033 7.05743 -0.002558 0.010008 0.004784
11.51299 6.70875 5.84331 -0.002940 -0.003381 0.002231
12.29663 5.46182 6.03184 -0.006446 0.007440 0.008939
11.38480 7.52995 4.72550 -0.005487 0.006709 -0.007484
10.62777 8.67809 4.93886 0.004614 -0.001796 -0.009613
10.10773 9.01522 6.19031 0.000355 -0.000937 0.004411
10.19017 8.18376 7.29564 -0.006626 0.006513 0.000044
9.32884 10.26229 6.06107 0.016834 -0.029834 0.001478
10.09348 9.65864 3.95686 0.003994 -0.013400 -0.009541
8.61076 11.69034 4.17412 0.006126 -0.023763 -0.005068
7.82215 11.57999 3.02463 0.004032 0.011266 0.009674
7.03616 12.65449 2.60709 -0.002871 -0.007330 -0.017199
7.04104 0.37200 3.35137 -0.005532 0.004743 -0.003239
7.87217 0.49408 4.47008 0.016905 0.021033 0.021445
8.65801 12.90172 4.87620 0.009690 -0.008503 0.008453
5.59263 1.73055 1.95246 0.006487 0.006513 0.025002
4.40930 2.46524 2.06700 -0.009402 -0.000889 -0.006997
3.75611 2.87199 0.90678 -0.013414 0.012776 -0.010222
4.26503 2.54268 13.18475 0.006986 -0.004689 0.013359
5.44632 1.80663 13.09537 0.006090 -0.004313 -0.003322
6.12973 1.40703 0.70531 -0.013580 -0.002653 -0.024410
12.07892 6.87101 11.02178 0.000961 -0.016068 0.005556
3.38499 8.50487 1.86305 -0.008289 -0.002250 -0.002124
6.18965 2.14967 8.89555 -0.001616 -0.002436 0.003105
8.41937 7.44943 12.40245 0.012412 0.024027 0.003457
13.38100 13.01913 4.43449 0.007124 0.008351 0.013640
12.27550 1.05575 10.94385 -0.002577 -0.000511 -0.014881
6.71798 5.62872 4.91730 0.021058 -0.024266 -0.016196
3.75556 9.65585 9.50494 -0.001993 -0.004600 0.000131
12.04752 5.03819 7.38202 -0.012383 0.012173 0.002604
9.30165 10.57063 4.69732 0.001180 0.009677 -0.005259
3.79662 11.10992 6.74570 0.002240 0.010625 0.015952
12.19505 4.85720 12.18504 -0.002740 -0.005735 -0.001744
12.54649 8.97186 10.14101 0.001262 0.001628 -0.001325
3.07657 6.25994 2.48275 -0.003303 0.001356 0.001796
3.32353 10.49565 0.61624 0.000342 0.002787 -0.001807
12.27102 11.47759 12.74259 0.014215 0.011802 0.004127
7.73796 1.04124 10.27321 -0.008299 0.000472 0.003797
4.82319 3.83022 8.01184 0.007401 0.002542 0.002454
9.76377 5.74818 13.33483 -0.000672 0.005813 0.002017
6.52563 8.43844 11.40883 0.003359 0.002844 -0.002272
10.91755 2.78076 2.58413 0.005835 0.002751 0.017771
11.93030 11.29587 5.08570 -0.004130 -0.002134 0.002124
1.51254 1.26086 4.62337 -0.003505 -0.004175 0.001387
10.34272 13.31593 10.35016 -0.002225 -0.000590 -0.006510
2.28949 3.68381 11.03452 0.028667 -0.005444 0.035920
1.22501 0.99719 10.88668 -0.004497 -0.002355 -0.006036
4.71089 4.42159 5.13835 -0.007007 -0.006991 -0.005079
8.18001 7.44065 4.90360 -0.004753 -0.005091 0.000505
2.02289 8.07884 9.19165 -0.010232 -0.002577 0.001492
5.92014 10.59894 9.40049 0.003943 0.005289 -0.002213
6.22449 1.45006 3.15110 -0.007552 0.012081 0.003513
10.53771 5.67809 9.06122 0.004130 0.007343 0.000319
13.03875 4.89099 5.25237 0.005051 -0.007170 -0.013212
8.77386 10.88195 6.96486 -0.011298 0.016503 0.015557
10.23666 9.67279 2.74894 -0.005768 0.006122 0.015514
1.36281 9.90706 11.98574 0.002084 -0.011275 0.005849
1.03865 5.27188 0.49748 0.003034 0.010747 0.000496
5.22430 10.37214 2.43334 -0.001792 0.000069 -0.000908
5.39442 11.63324 4.56620 0.001060 -0.001969 -0.000865
2.21511 9.23892 6.21926 -0.005091 0.002652 0.004311
2.05615 7.96780 4.08753 -0.006633 0.000286 0.003561
6.50979 11.58200 6.73765 0.000225 -0.003959 -0.000285
7.52749 0.09648 7.76449 -0.000338 -0.001774 0.003168
3.61494 1.72687 8.55297 -0.002323 -0.000920 0.002325
2.58983 13.15692 7.53131 -0.008700 -0.002242 0.002793
5.40258 6.20762 9.70872 0.007498 0.002284 0.000920
8.91904 3.29764 11.94021 -0.008687 0.008517 0.001847
10.26873 7.70323 0.78676 0.001853 0.003462 -0.000298
12.01399 9.43733 0.88736 -0.001361 0.003187 -0.003629
10.19579 11.48351 11.10374 0.008842 0.000530 -0.007035
8.45998 9.73653 10.96555 0.006657 0.003372 -0.005243
1.25451 11.84169 0.15092 0.000790 0.001885 0.003180
1.80909 12.53312 2.47321 -0.002694 -0.001123 -0.003067
11.07285 13.07544 3.27820 -0.005309 0.005935 0.008946
10.52049 12.28483 1.00425 -0.000210 0.003683 -0.001540
1.48191 1.82342 7.65279 0.004661 -0.000442 0.004394
10.91054 12.23489 7.74396 0.002872 0.001583 -0.000431
9.79906 1.11562 11.97669 -0.000260 0.002222 -0.001686
9.14703 1.89983 0.67658 -0.001932 -0.002762 -0.003183
13.26947 2.67816 1.62268 -0.005626 -0.004200 -0.000543
0.47672 1.84614 12.93616 -0.009944 0.004534 0.005484
8.93166 4.07692 1.17282 -0.001867 0.000948 -0.001172
7.02900 5.25204 2.24450 -0.009305 0.006405 -0.007944
8.51434 4.13554 6.12246 0.001655 0.000932 -0.009796
10.40529 2.90674 5.04114 -0.006861 0.007864 -0.008946
7.25347 9.10197 7.24365 -0.004246 -0.006384 -0.003959
3.14430 6.14001 7.18796 -0.000963 0.003618 0.002274
1.10993 10.13181 9.31905 -0.004278 -0.004526 -0.002522
13.41928 12.12654 9.97195 -0.005974 -0.000715 0.000323
3.58483 0.31098 11.57541 -0.005212 -0.003096 -0.001518
4.75114 11.66395 11.06101 -0.011986 -0.002513 -0.003114
13.25584 3.36850 11.25943 0.004396 -0.007487 -0.010798
11.51852 3.43750 9.47947 -0.000951 -0.000918 0.000358
1.17326 5.00186 6.95094 -0.000851 -0.004945 -0.005205
2.92046 4.37790 8.58723 -0.026424 -0.010192 0.003175
11.81342 7.27631 3.75470 -0.007395 0.000798 0.019987
9.74258 8.43210 8.25882 0.003332 -0.001899 -0.013517
7.79936 10.64200 2.47121 -0.000136 -0.013864 -0.000448
6.38652 12.54152 1.74049 0.001194 -0.002130 0.000714
7.85952 1.43146 5.02296 -0.001415 -0.005248 -0.006366
9.28426 12.99424 5.76110 -0.003068 0.002639 0.004833
4.03329 2.72062 3.05838 0.003078 0.005378 0.014097
2.84087 3.46066 0.99068 0.004872 -0.004445 0.008345
5.85540 1.52547 12.12466 -0.006714 -0.004373 -0.000758
7.06343 0.85372 0.62070 0.016217 -0.007548 -0.003476
11.29992 6.61507 10.40614 0.004039 0.000583 0.000251
3.73858 2.86405 12.28841 -0.011774 -0.000157 -0.002288
-----------------------------------------------------------------------------------
total drift: -0.013779 -0.040005 0.046002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6297627674 eV
energy without entropy= -1428.6787551705 energy(sigma->0) = -1428.64609357
d Force = 0.5079440E-04[ 0.593E-04, 0.423E-04] d Energy = 0.6954147E-04-0.187E-04
d Force =-0.3292354E+00[-0.329E+00,-0.329E+00] d Ewald =-0.3292360E+00 0.601E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1259366E-03 (-0.1202489E-01)
number of electron 692.0000066 magnetization
augmentation part 29.5117215 magnetization
free energy = -0.142862963999E+04 energy without entropy= -0.142867858378E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1958644E-03 (-0.2462439E-03)
number of electron 692.0000066 magnetization
augmentation part 29.5117651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9845
0.9845
free energy = -0.142862983585E+04 energy without entropy= -0.142867879319E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1253850E-04 (-0.5797672E-05)
number of electron 692.0000066 magnetization
augmentation part 29.5116930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
0.9902 2.0576
free energy = -0.142862982332E+04 energy without entropy= -0.142867877761E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.7797498E-06 (-0.2988979E-05)
number of electron 692.0000066 magnetization
augmentation part 29.5116930 magnetization
free energy = -0.142862982410E+04 energy without entropy= -0.142867875621E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1553 2 -55.2466 3 -55.2653 4 -57.1752 5 -55.1126
6 -55.3156 7 -55.3312 8 -55.2158 9 -57.2524 10 -57.2729
11 -55.3617 12 -54.4446 13 -54.3261 14 -55.8762 15 -54.3777
16 -54.4945 17 -55.6867 18 -54.2644 19 -54.3665 20 -55.4068
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3814.03544 119.55756 -2870.60789 -159.66687 2274.15728 1149.23304
Hartree 6023.19792 9693.18268 6577.35943 -295.50369 1164.50384 223.29352
E(xc) -2772.76114 -2774.50433 -2771.97087 1.04925 5.79700 4.95545
Local -10843.52023-18535.33902-12390.46042 483.13211 -3366.92286 -1291.64287
n-local -1259.78766 -1258.79037 -1258.21905 -8.24278 0.16812 -5.25516
augment 137.11437 139.32774 140.84051 -0.37877 2.26717 0.22248
Kinetic 11614.17108 11704.64248 11658.79190 -18.31216 -81.26733 -76.41297
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8067203 -16.1088810 -18.4520142 2.0771039 -1.2967683 4.3934799
in kB -12.9176289 -10.5059567 -12.0341111 1.3546542 -0.8457317 2.8653579
external PRESSURE = -11.8192322 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.106E+02 0.396E+01 0.598E+02 -.126E-11 0.323E-12 0.593E-12 -.106E+02 -.397E+01 -.597E+02 -.328E-01 -.193E-01 -.310E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61624 5.98062 11.94235 0.005660 0.020396 -0.002081
0.30564 6.68374 12.54737 0.000892 0.003186 0.004485
0.39632 7.95600 11.96367 -0.007359 -0.000076 -0.002256
12.79026 8.06743 10.92756 0.011241 -0.009204 0.014076
1.31758 8.90161 12.40018 -0.002098 0.000052 -0.005221
2.12224 8.49112 13.45723 -0.013004 0.003133 -0.018885
2.04231 7.21165 0.48710 -0.014274 -0.024711 -0.004430
1.13814 6.25602 0.03853 -0.001085 -0.000229 -0.003355
2.88334 7.18649 1.71049 0.016891 0.006355 0.020031
3.01205 9.32425 0.76179 0.021596 0.011026 0.014753
3.64763 9.08670 3.13455 0.002906 0.003139 0.006021
4.58729 10.10598 3.27442 0.018059 0.011691 -0.008992
4.67978 10.81755 4.47206 0.005710 0.007140 0.003717
3.82690 10.48792 5.52348 -0.002540 -0.004342 -0.008689
2.89089 9.45433 5.39154 -0.000809 -0.007985 -0.009437
2.80133 8.75489 4.20173 -0.004827 0.003510 0.011096
4.47701 12.28365 7.05075 -0.006584 -0.012916 0.007774
5.86498 12.38475 7.08806 0.005782 0.010980 -0.006944
6.44410 0.03925 7.67225 0.012775 0.000530 0.006847
5.63166 1.04198 8.20300 -0.001067 0.005587 -0.003791
4.23940 0.94789 8.12198 0.003916 0.007465 0.012596
3.66705 13.30056 7.54324 0.013027 0.019084 -0.007486
7.16945 2.05950 9.91895 0.007145 0.004214 0.004129
7.29386 3.43206 10.48245 -0.009846 0.005715 -0.003776
6.34827 4.25033 9.85607 -0.000387 -0.000597 -0.004214
5.66740 3.45282 8.81368 0.001161 0.007482 -0.002956
6.15365 5.58614 10.19409 0.005037 -0.009179 -0.011803
7.02395 6.06874 11.16316 0.002045 0.002925 0.006203
7.99058 5.25863 11.76438 0.002230 -0.017571 -0.005185
8.14945 3.90935 11.46916 0.003829 -0.001323 -0.001115
8.84803 6.11149 12.61412 0.000747 0.000834 0.008631
7.22651 7.46379 11.63646 -0.011634 -0.001820 -0.003548
9.27938 8.56775 12.60629 0.014315 0.003420 0.001636
10.26292 8.51086 0.06226 -0.013694 -0.014150 -0.000167
11.25412 9.48160 0.10873 0.007799 0.007349 0.009609
11.24256 10.53393 12.73480 0.011611 -0.004704 -0.008286
10.22746 10.63545 11.78442 -0.015192 0.002887 -0.004248
9.24782 9.65081 11.71321 -0.004623 -0.008369 -0.001419
12.58852 11.97353 0.46228 -0.008140 0.011110 -0.004698
0.45540 12.10386 0.84405 0.015216 -0.017780 -0.027233
0.76862 12.50124 2.14892 0.028556 0.008876 0.016771
13.20542 12.80388 3.03560 -0.007995 0.005426 0.018990
11.87349 12.78191 2.59989 -0.004291 -0.009425 -0.029767
11.55903 12.35324 1.32596 0.020906 -0.004188 0.006268
12.54532 12.32565 5.32878 -0.002327 -0.000473 -0.016399
12.60245 13.03736 6.61047 -0.000183 -0.004657 -0.007304
0.19142 0.48019 6.54780 -0.000157 -0.003999 -0.017582
0.67577 0.53160 5.12334 0.000372 -0.005027 -0.000532
0.61440 1.16594 7.68328 -0.001486 -0.000195 -0.010249
13.31360 0.96390 8.83111 0.000030 -0.001125 0.010400
12.14613 0.20615 8.80490 -0.011542 -0.020513 -0.015775
11.77694 12.89781 7.71430 0.007440 0.012181 0.005358
11.45123 0.31091 10.09931 -0.002095 0.014467 0.024996
0.04489 1.48804 10.24570 0.000921 0.014373 0.019561
11.91510 1.47398 12.25959 0.005526 -0.003480 -0.014099
10.56455 1.48900 12.65417 -0.016506 -0.011740 -0.001626
10.19605 1.93585 0.38390 -0.014512 0.014317 0.006741
11.16542 2.40137 1.27341 0.010885 -0.008885 -0.007990
12.51175 2.36130 0.90370 0.023564 0.007894 -0.004506
12.88810 1.88996 13.18715 0.008730 -0.005113 0.005752
9.77217 3.39330 3.04130 0.011369 -0.004263 0.008530
8.81410 4.03810 2.25224 -0.009763 0.002649 -0.018528
7.75362 4.71724 2.85916 -0.001568 -0.006609 -0.004088
7.63900 4.75529 4.24707 -0.013637 0.011840 0.007058
8.59278 4.09317 5.03328 -0.009383 0.004347 0.001823
9.64780 3.41228 4.43871 -0.002169 -0.001710 0.032488
5.40837 5.37099 5.42760 -0.009948 -0.001046 -0.007915
5.13088 6.51012 6.37640 -0.012291 0.006097 0.008007
6.23858 7.36600 6.36787 0.009484 0.011808 -0.001499
7.18421 6.87957 5.34039 -0.006195 0.010032 0.000091
6.38123 8.44785 7.23348 -0.005815 0.006664 0.005643
5.31028 8.65417 8.09140 0.005814 -0.009971 -0.005205
4.15866 7.86530 8.05355 -0.015621 -0.001279 0.002524
4.03696 6.76084 7.20605 -0.003713 0.006659 0.005908
3.15721 8.48540 8.97014 0.016073 -0.002617 -0.010549
5.11065 9.75411 9.06459 -0.016154 0.001055 0.003188
3.04951 10.77595 10.04603 0.009037 -0.001338 -0.002750
1.68528 10.93145 9.77678 0.006612 -0.008586 0.003737
1.01750 12.10037 10.13258 0.004167 0.007822 0.005145
1.72317 13.17815 10.67559 -0.001814 0.008919 0.004807
3.05371 12.98027 11.05985 0.004173 -0.016065 -0.001820
3.71002 11.78327 10.77175 -0.004165 -0.001410 0.000695
1.51095 3.62532 10.07695 -0.042379 -0.011570 -0.048295
0.10500 3.06409 10.24647 -0.009754 -0.013070 0.029626
12.57468 3.59659 9.26624 0.016723 0.002347 0.001848
12.96857 4.30560 8.18237 -0.017562 -0.001159 0.003462
0.90520 4.52183 7.89234 0.030916 -0.010095 0.025091
1.86732 4.16813 8.77566 0.018178 0.027101 -0.063528
11.08472 5.87916 7.97833 0.011369 -0.025991 -0.007706
10.87363 7.00022 7.05759 -0.004346 0.014306 0.006261
11.51286 6.70858 5.84343 -0.001875 -0.004365 0.000545
12.29641 5.46163 6.03189 -0.007418 0.005908 0.016667
11.38478 7.52966 4.72556 -0.008381 0.011679 -0.008511
10.62771 8.67790 4.93912 0.003973 0.000411 -0.012290
10.10763 9.01512 6.19056 0.000771 -0.001534 0.004410
10.19017 8.18367 7.29603 -0.006257 0.007896 -0.004731
9.32872 10.26229 6.06122 0.020784 -0.034357 0.001384
10.09328 9.65863 3.95714 0.006279 -0.018800 -0.014641
8.61072 11.69042 4.17447 0.002544 -0.024430 -0.013217
7.82217 11.58005 3.02492 -0.000829 0.016610 0.004922
7.03627 12.65470 2.60709 0.004395 -0.011046 -0.009366
7.04135 0.37230 3.35137 -0.007174 -0.004453 -0.009371
7.87232 0.49412 4.47010 0.017464 0.026187 0.024358
8.65793 12.90182 4.87638 0.013579 -0.011518 0.011787
5.59274 1.73067 1.95246 0.009266 0.005478 0.030891
4.40957 2.46555 2.06742 -0.005901 -0.005694 -0.004471
3.75623 2.87190 0.90743 -0.022343 0.019012 -0.020692
4.26444 2.54246 13.18512 0.016899 -0.008211 0.010110
5.44581 1.80627 13.09541 0.002192 0.000655 -0.001113
6.12952 1.40700 0.70534 -0.019103 -0.000884 -0.031485
12.07913 6.87081 11.02187 0.000190 -0.023871 0.009887
3.38514 8.50502 1.86324 -0.009952 -0.000470 -0.000942
6.18986 2.14988 8.89567 0.000116 -0.003882 0.005579
8.41965 7.44978 12.40229 0.011623 0.022347 0.003366
13.38120 13.01906 4.43445 0.008082 0.010155 0.016713
12.27543 1.05577 10.94389 -0.007382 -0.004974 -0.024936
6.71766 5.62874 4.91690 0.018982 -0.026133 -0.014430
3.75526 9.65567 9.50459 -0.002799 -0.004143 0.000979
12.04742 5.03808 7.38221 -0.012527 0.013593 0.001321
9.30144 10.57070 4.69744 0.006203 0.003797 0.000111
3.79682 11.11035 6.74593 -0.002120 0.002598 0.011698
12.19532 4.85687 12.18532 -0.004155 -0.005745 -0.002690
12.54658 8.97145 10.14105 0.000358 0.006987 -0.004106
3.07650 6.26035 2.48344 -0.004531 0.004141 -0.005025
3.32383 10.49567 0.61620 -0.001688 -0.000030 -0.001851
12.27158 11.47748 12.74258 0.016836 0.014109 0.001731
7.73734 1.04114 10.27413 -0.007021 0.001291 0.000651
4.82373 3.83040 8.01165 0.008298 0.001561 0.004940
9.76397 5.74840 13.33481 -0.002718 0.007779 0.001062
6.52639 8.43890 11.40774 0.004165 -0.000561 0.002572
10.91725 2.78123 2.58387 0.011197 -0.001931 0.016470
11.93032 11.29598 5.08541 -0.005491 -0.003926 0.003910
1.51285 1.26064 4.62352 -0.005017 -0.003248 0.002363
10.34238 13.31622 10.35001 0.000918 -0.001746 -0.008522
2.29022 3.68292 11.03360 0.036937 -0.002516 0.053818
1.22474 0.99666 10.88689 -0.004637 0.000407 -0.008680
4.71059 4.42145 5.13810 -0.003650 -0.004507 -0.003781
8.17998 7.44038 4.90365 -0.005722 -0.004901 0.000612
2.02255 8.07868 9.19150 -0.009271 -0.003255 0.001911
5.91966 10.59896 9.40004 0.006818 0.004920 -0.001455
6.22507 1.45023 3.15094 -0.013653 0.019073 0.003517
10.53776 5.67800 9.06140 0.001172 0.008802 0.004156
13.03849 4.89057 5.25263 0.007317 -0.006405 -0.018529
8.77394 10.88189 6.96512 -0.014014 0.019190 0.016708
10.23645 9.67230 2.74915 -0.005921 0.010207 0.020731
1.36304 9.90698 11.98567 0.001892 -0.013567 0.006919
1.03862 5.27179 0.49793 0.003967 0.013085 0.000619
5.22431 10.37217 2.43346 -0.004475 -0.000970 0.003245
5.39457 11.63328 4.56665 -0.001740 -0.005728 -0.002631
2.21489 9.23934 6.21958 -0.002449 0.003543 0.000312
2.05602 7.96848 4.08765 -0.010348 -0.003502 0.003370
6.51001 11.58219 6.73796 -0.000842 -0.003738 -0.000332
7.52764 0.09683 7.76487 -0.003042 -0.003003 0.002112
3.61532 1.72725 8.55329 -0.002700 -0.003145 0.000851
2.59000 13.15728 7.53163 -0.010792 -0.003562 0.002392
5.40343 6.20804 9.70807 0.005561 0.003546 0.000013
8.91871 3.29757 11.94083 -0.006950 0.008304 0.003346
10.26846 7.70373 0.78697 0.001969 0.004615 -0.001533
12.01392 9.43753 0.88768 -0.002724 0.003638 -0.005195
10.19646 11.48324 11.10302 0.010131 0.001481 -0.007003
8.46078 9.73641 10.96501 0.006293 0.003942 -0.006389
1.25500 11.84165 0.15092 -0.001655 0.003026 0.006447
1.80937 12.53306 2.47366 -0.004715 -0.001774 -0.006035
11.07323 13.07562 3.27790 -0.007485 0.007063 0.011119
10.52109 12.28513 1.00372 -0.003011 0.003531 -0.001716
1.48218 1.82306 7.65295 0.001002 -0.003082 0.004525
10.91018 12.23480 7.74394 0.004069 0.002393 -0.001087
9.79881 1.11609 11.97646 -0.001702 0.000834 -0.003837
9.14697 1.90033 0.67655 -0.000910 -0.003915 -0.005128
13.26928 2.67815 1.62263 -0.005431 -0.004613 -0.001135
0.47638 1.84597 12.93593 -0.005983 0.004491 0.005369
8.93133 4.07683 1.17260 -0.002006 0.001210 -0.002145
7.02850 5.25155 2.24422 -0.010489 0.008149 -0.008333
8.51373 4.13593 6.12224 0.003698 -0.000176 -0.009407
10.40484 2.90726 5.04124 -0.005044 0.006814 -0.010661
7.25307 9.10183 7.24346 -0.002773 -0.005975 -0.004754
3.14419 6.13976 7.18781 -0.004565 0.001091 0.001982
1.10954 10.13138 9.31874 -0.002541 -0.002256 -0.001616
13.41891 12.12616 9.97207 -0.006700 -0.000212 -0.000121
3.58465 0.31054 11.57539 -0.005746 -0.002857 -0.001976
4.75096 11.66343 11.06060 -0.012736 -0.002032 -0.003071
13.25636 3.36840 11.25962 0.006761 -0.009723 -0.019821
11.51849 3.43778 9.47988 0.002696 -0.001047 0.000125
1.17301 5.00163 6.95040 -0.003367 -0.010055 0.003757
2.92066 4.37716 8.58631 -0.032940 -0.011154 0.005266
11.81344 7.27592 3.75468 -0.009169 0.002239 0.023232
9.74268 8.43203 8.25931 0.004109 -0.002535 -0.015324
7.79909 10.64214 2.47138 0.001056 -0.014183 0.000735
6.38676 12.54169 1.74055 -0.001044 -0.002498 -0.002180
7.85984 1.43145 5.02297 -0.001923 -0.003327 -0.005580
9.28410 12.99419 5.76133 -0.002683 0.003690 0.005631
4.03389 2.72104 3.05880 0.002240 0.006140 0.016516
2.84112 3.46082 0.99113 0.004331 -0.004627 0.010232
5.85452 1.52507 12.12454 -0.006395 -0.004568 0.000507
7.06290 0.85357 0.62054 0.022793 -0.010665 -0.003615
11.30001 6.61481 10.40638 0.005022 0.001085 0.000127
3.73808 2.86377 12.28860 -0.012215 -0.000511 0.002386
-----------------------------------------------------------------------------------
total drift: -0.012407 -0.029184 0.065954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6298240958 eV
energy without entropy= -1428.6787562101 energy(sigma->0) = -1428.64613480
d Force = 0.3747141E-04[-0.437E-04, 0.119E-03] d Energy = 0.6132841E-04-0.239E-04
d Force =-0.6578292E+00[-0.657E+00,-0.658E+00] d Ewald =-0.6578296E+00 0.369E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2363933E-03 (-0.1332590E-01)
number of electron 692.0000063 magnetization
augmentation part 29.5114719 magnetization
free energy = -0.142863005971E+04 energy without entropy= -0.142867889159E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2301578E-03 (-0.2862146E-03)
number of electron 692.0000063 magnetization
augmentation part 29.5113845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9592
0.9592
free energy = -0.142863028987E+04 energy without entropy= -0.142867913887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1628080E-04 (-0.6976387E-05)
number of electron 692.0000063 magnetization
augmentation part 29.5113524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
0.9873 1.9889
free energy = -0.142863027359E+04 energy without entropy= -0.142867909865E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.7355557E-06 (-0.3098623E-05)
number of electron 692.0000063 magnetization
augmentation part 29.5113524 magnetization
free energy = -0.142863027285E+04 energy without entropy= -0.142867907553E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1551 2 -55.2469 3 -55.2656 4 -57.1755 5 -55.1126
6 -55.3157 7 -55.3312 8 -55.2158 9 -57.2530 10 -57.2739
11 -55.3632 12 -54.4458 13 -54.3274 14 -55.8775 15 -54.3794
16 -54.4956 17 -55.6869 18 -54.2641 19 -54.3660 20 -55.4063
21 -54.4199 22 -54.2577 23 -57.4288 24 -55.5379 25 -55.5342
26 -57.4703 27 -55.4381 28 -55.5438 29 -55.5089 30 -55.3570
31 -57.4047 32 -57.4508 33 -55.3229 34 -54.1324 35 -54.0828
36 -55.4455 37 -53.8918 38 -54.1528 39 -55.5857 40 -54.1506
41 -54.3211 42 -55.2693 43 -54.2823 44 -54.1424 45 -57.3192
46 -55.3469 47 -55.4276 48 -57.3124 49 -55.2946 50 -55.4987
51 -55.2684 52 -55.2149 53 -56.9546 54 -57.5101 55 -55.3808
56 -54.2123 57 -54.3036 58 -55.7123 59 -54.1848 60 -54.2828
61 -55.9923 62 -54.4000 63 -54.5706 64 -55.4146 65 -54.6754
66 -54.5161 67 -57.2305 68 -55.4004 69 -55.4002 70 -57.2917
71 -55.2406 72 -55.3431 73 -55.3938 74 -55.3228 75 -57.3318
76 -57.1753 77 -55.3189 78 -54.1836 79 -54.2381 80 -55.7614
81 -54.1495 82 -54.1988 83 -56.4656 84 -55.0522 85 -55.0427
86 -56.0578 87 -55.1962 88 -54.6333 89 -57.8838 90 -55.6145
91 -55.6209 92 -57.7308 93 -55.4281 94 -55.4548 95 -55.4367
96 -55.4161 97 -57.3616 98 -57.3075 99 -55.4599 100 -54.5549
101 -54.4405 102 -55.8785 103 -54.3244 104 -54.5309 105 -55.4767
106 -53.8044 107 -53.8663 108 -53.6639 109 -53.9904 110 -54.0607
111 -70.2761 112 -70.6305 113 -70.9101 114 -70.8781 115 -70.7004
116 -70.5744 117 -70.6082 118 -70.6994 119 -71.1988 120 -70.8119
121 -77.2691 122 -75.8471 123 -75.8193 124 -75.9546 125 -76.0099
126 -76.8740 127 -76.1026 128 -76.1910 129 -76.1445 130 -76.1536
131 -77.3108 132 -76.0987 133 -75.9477 134 -75.5372 135 -75.7657
136 -77.1956 137 -75.8601 138 -76.0268 139 -76.0139 140 -75.8838
141 -77.1492 142 -76.7048 143 -76.4540 144 -76.0750 145 -75.9988
146 -37.9621 147 -38.1232 148 -37.6280 149 -37.6367 150 -37.7610
151 -37.7751 152 -37.4814 153 -37.5191 154 -37.7595 155 -37.6625
156 -38.4123 157 -38.2198 158 -37.2886 159 -37.4154 160 -36.9741
161 -37.2934 162 -37.3388 163 -37.4333 164 -37.5882 165 -37.4528
166 -38.2989 167 -38.1286 168 -37.2500 169 -37.7288 170 -37.4175
171 -37.4461 172 -37.6401 173 -37.7334 174 -38.0392 175 -37.8654
176 -38.1808 177 -38.2712 178 -37.2790 179 -37.6903 180 -37.3835
181 -37.2076 182 -37.8849 183 -38.1193 184 -38.1931 185 -37.7453
186 -38.3356 187 -38.3711 188 -37.7133 189 -37.7581 190 -37.6096
191 -37.8245 192 -36.9021 193 -37.0604 194 -37.3396 195 -37.5941
196 -39.8468 197 -36.8175
E-fermi : -0.4036 XC(G=0): -7.3464 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9962 2.00000
2 -22.6730 2.00000
3 -22.6678 2.00000
4 -22.6268 2.00000
5 -22.6260 2.00000
6 -22.5774 2.00000
7 -22.5755 2.00000
8 -22.5416 2.00000
9 -22.4721 2.00000
10 -22.4485 2.00000
11 -22.4066 2.00000
12 -22.4035 2.00000
13 -22.3499 2.00000
14 -22.2985 2.00000
15 -22.2273 2.00000
16 -22.1021 2.00000
17 -22.0845 2.00000
18 -21.9859 2.00000
19 -21.9354 2.00000
20 -21.9024 2.00000
21 -21.8800 2.00000
22 -21.8667 2.00000
23 -21.7990 2.00000
24 -21.7432 2.00000
25 -21.5028 2.00000
26 -20.2826 2.00000
27 -19.9535 2.00000
28 -19.8911 2.00000
29 -19.8816 2.00000
30 -19.7748 2.00000
31 -19.7388 2.00000
32 -19.7343 2.00000
33 -19.6992 2.00000
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35 -19.3845 2.00000
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52 -15.9577 2.00000
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63 -14.7578 2.00000
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88 -12.5096 2.00000
89 -12.4497 2.00000
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91 -12.1739 2.00000
92 -12.0053 2.00000
93 -11.9708 2.00000
94 -11.7476 2.00000
95 -11.7048 2.00000
96 -11.6258 2.00000
97 -11.4696 2.00000
98 -11.4548 2.00000
99 -11.3303 2.00000
100 -11.2101 2.00000
101 -11.1709 2.00000
102 -11.0741 2.00000
103 -11.0467 2.00000
104 -10.9960 2.00000
105 -10.9803 2.00000
106 -10.9007 2.00000
107 -10.8366 2.00000
108 -10.6938 2.00000
109 -10.6561 2.00000
110 -10.5721 2.00000
111 -10.5507 2.00000
112 -10.5330 2.00000
113 -10.4224 2.00000
114 -10.3802 2.00000
115 -10.3395 2.00000
116 -10.2728 2.00000
117 -10.2675 2.00000
118 -10.2072 2.00000
119 -10.1875 2.00000
120 -10.1089 2.00000
121 -10.0586 2.00000
122 -10.0076 2.00000
123 -9.9218 2.00000
124 -9.8024 2.00000
125 -9.7131 2.00000
126 -9.5758 2.00000
127 -9.4759 2.00000
128 -9.4181 2.00000
129 -9.3295 2.00000
130 -9.2197 2.00000
131 -9.1756 2.00000
132 -9.1191 2.00000
133 -9.1003 2.00000
134 -9.0450 2.00000
135 -8.9524 2.00000
136 -8.8648 2.00000
137 -8.8196 2.00000
138 -8.8025 2.00000
139 -8.7896 2.00000
140 -8.7124 2.00000
141 -8.7023 2.00000
142 -8.4662 2.00000
143 -8.4015 2.00000
144 -8.3538 2.00000
145 -8.2859 2.00000
146 -8.1449 2.00000
147 -8.1075 2.00000
148 -8.0783 2.00000
149 -8.0164 2.00000
150 -7.9033 2.00000
151 -7.8671 2.00000
152 -7.8483 2.00000
153 -7.8012 2.00000
154 -7.7857 2.00000
155 -7.7128 2.00000
156 -7.6726 2.00000
157 -7.6277 2.00000
158 -7.5766 2.00000
159 -7.5320 2.00000
160 -7.4268 2.00000
161 -7.3947 2.00000
162 -7.3456 2.00000
163 -7.3005 2.00000
164 -7.2175 2.00000
165 -7.1939 2.00000
166 -7.1586 2.00000
167 -7.1434 2.00000
168 -7.1225 2.00000
169 -7.1188 2.00000
170 -7.1040 2.00000
171 -7.0544 2.00000
172 -7.0319 2.00000
173 -7.0202 2.00000
174 -7.0047 2.00000
175 -6.9634 2.00000
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178 -6.8894 2.00000
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183 -6.7494 2.00000
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185 -6.6911 2.00000
186 -6.6851 2.00000
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190 -6.5715 2.00000
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194 -6.4414 2.00000
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198 -6.3580 2.00000
199 -6.3370 2.00000
200 -6.2946 2.00000
201 -6.2708 2.00000
202 -6.2264 2.00000
203 -6.1961 2.00000
204 -6.1798 2.00000
205 -6.1458 2.00000
206 -6.1251 2.00000
207 -6.1069 2.00000
208 -6.1026 2.00000
209 -6.0524 2.00000
210 -6.0252 2.00000
211 -6.0043 2.00000
212 -5.9954 2.00000
213 -5.9529 2.00000
214 -5.9434 2.00000
215 -5.9181 2.00000
216 -5.9093 2.00000
217 -5.8915 2.00000
218 -5.8692 2.00000
219 -5.8519 2.00000
220 -5.8288 2.00000
221 -5.7990 2.00000
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223 -5.7547 2.00000
224 -5.7134 2.00000
225 -5.6882 2.00000
226 -5.6829 2.00000
227 -5.6379 2.00000
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230 -5.5507 2.00000
231 -5.5331 2.00000
232 -5.5185 2.00000
233 -5.5169 2.00000
234 -5.4615 2.00000
235 -5.4505 2.00000
236 -5.4021 2.00000
237 -5.3810 2.00000
238 -5.3595 2.00000
239 -5.3295 2.00000
240 -5.3089 2.00000
241 -5.2860 2.00000
242 -5.2584 2.00000
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244 -5.2034 2.00000
245 -5.1947 2.00000
246 -5.1775 2.00000
247 -5.1189 2.00000
248 -5.1060 2.00000
249 -5.0915 2.00000
250 -5.0817 2.00000
251 -5.0581 2.00000
252 -5.0118 2.00000
253 -4.9790 2.00000
254 -4.9637 2.00000
255 -4.9423 2.00000
256 -4.9199 2.00000
257 -4.8557 2.00000
258 -4.8427 2.00000
259 -4.8166 2.00000
260 -4.7844 2.00000
261 -4.7701 2.00000
262 -4.7400 2.00000
263 -4.6956 2.00000
264 -4.6454 2.00000
265 -4.6313 2.00000
266 -4.5634 2.00000
267 -4.4909 2.00000
268 -4.3968 2.00000
269 -4.3464 2.00000
270 -4.3184 2.00000
271 -4.2987 2.00000
272 -4.1493 2.00000
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274 -4.1135 2.00000
275 -4.0809 2.00000
276 -3.9923 2.00000
277 -3.9913 2.00000
278 -3.8671 2.00000
279 -3.8105 2.00000
280 -3.7120 2.00000
281 -3.6044 2.00000
282 -3.5628 2.00000
283 -3.4565 2.00000
284 -3.4471 2.00000
285 -3.4237 2.00000
286 -3.4112 2.00000
287 -3.2725 2.00000
288 -3.1388 2.00000
289 -3.0558 2.00000
290 -2.9862 2.00000
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293 -2.8720 2.00000
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342 -0.8992 2.00255
343 -0.7294 2.04346
344 -0.6441 2.07076
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.452 -0.032 -0.312 -0.105 -0.004 -0.069
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-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3814.54117 119.33865 -2869.85598 -159.52854 2274.15246 1150.25231
Hartree 6023.08120 9692.96692 6577.71208 -295.35754 1164.57396 223.96027
E(xc) -2772.75765 -2774.49924 -2771.96239 1.04926 5.79667 4.95713
Local -10842.96066-18534.89683-12391.55310 482.82058 -3367.00146 -1293.27770
n-local -1259.78109 -1258.78580 -1258.21010 -8.24324 0.17860 -5.25499
augment 137.11402 139.32684 140.84155 -0.37776 2.26696 0.22100
Kinetic 11614.18214 11704.62235 11658.69550 -18.30202 -81.27380 -76.45209
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8488351 -16.1127206 -18.5180643 2.0607529 -1.3065899 4.4059160
in kB -12.9450955 -10.5084609 -12.0771879 1.3439903 -0.8521372 2.8734686
external PRESSURE = -11.8435814 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.106E+02 0.391E+01 0.597E+02 -.643E-12 -.167E-12 -.110E-11 -.106E+02 -.392E+01 -.596E+02 -.144E-01 -.196E-01 -.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61649 5.98045 11.94261 -0.000013 0.007061 0.000554
0.30575 6.68365 12.54775 -0.000336 0.003327 0.003815
0.39640 7.95583 11.96391 -0.004630 0.000411 -0.000738
12.79044 8.06707 10.92777 0.007584 -0.001546 0.005686
1.31771 8.90157 12.40035 -0.005834 -0.002577 -0.008021
2.12219 8.49121 13.45740 -0.006925 -0.001237 -0.009331
2.04217 7.21165 0.48751 -0.006614 -0.014256 -0.000566
1.13816 6.25605 0.03911 -0.004819 -0.003103 -0.007441
2.88339 7.18682 1.71105 0.009873 0.002768 0.010576
3.01231 9.32439 0.76201 0.013575 0.003896 0.006764
3.64747 9.08711 3.13479 0.002439 0.001417 0.004052
4.58728 10.10621 3.27457 0.015785 0.010961 -0.006500
4.67975 10.81767 4.47230 0.008468 0.011406 0.003114
3.82678 10.48824 5.52362 -0.001026 -0.001015 -0.002452
2.89067 9.45480 5.39163 -0.005829 -0.004969 0.003905
2.80103 8.75551 4.20197 -0.003309 0.000513 0.002682
4.47706 12.28381 7.05088 0.001479 -0.001888 0.011466
5.86514 12.38500 7.08825 0.005159 0.008801 -0.007323
6.44429 0.03946 7.67250 0.009158 0.002279 0.007284
5.63180 1.04227 8.20321 0.002265 0.001329 -0.005026
4.23959 0.94816 8.12223 0.004644 0.009537 0.012831
3.66728 13.30089 7.54345 0.006130 0.015534 -0.008386
7.16934 2.05955 9.91951 0.004034 0.007381 0.002811
7.29385 3.43225 10.48287 -0.008063 0.003456 -0.002910
6.34864 4.25060 9.85610 -0.001480 -0.003896 -0.006841
5.66785 3.45305 8.81362 0.003565 0.006332 0.000837
6.15419 5.58647 10.19370 0.006878 -0.007653 -0.009137
7.02435 6.06906 11.16293 0.003759 0.000905 0.007040
7.99069 5.25873 11.76450 0.002773 -0.005884 -0.001687
8.14942 3.90945 11.46970 -0.001025 -0.001021 -0.005733
8.84822 6.11185 12.61420 -0.002331 0.000370 0.005172
7.22703 7.46420 11.63591 -0.008976 -0.002673 -0.001394
9.27976 8.56802 12.60607 0.012384 0.003485 0.000659
10.26281 8.51114 0.06227 -0.001702 -0.005320 0.003472
11.25428 9.48191 0.10889 -0.000330 0.003602 0.004168
11.24311 10.53403 12.73464 0.008750 -0.005736 -0.008288
10.22816 10.63541 11.78387 -0.011921 0.000340 -0.001184
9.24850 9.65072 11.71272 -0.000888 -0.001720 -0.002730
12.58910 11.97355 0.46218 -0.003281 0.011691 -0.003971
0.45600 12.10378 0.84400 0.011054 -0.014588 -0.019118
0.76919 12.50121 2.14898 0.014682 0.009072 0.016229
13.20580 12.80394 3.03563 -0.007246 0.004306 0.012420
11.87384 12.78207 2.59949 -0.000532 -0.005131 -0.013174
11.55964 12.35343 1.32572 0.012027 -0.006168 -0.000358
12.54531 12.32569 5.32860 -0.002318 0.000215 -0.013218
12.60228 13.03734 6.61037 0.000277 -0.004622 -0.008222
0.19141 0.48003 6.54770 -0.000993 -0.002570 -0.010277
0.67594 0.53147 5.12346 0.000093 -0.005486 -0.001680
0.61444 1.16564 7.68330 0.000167 0.001874 -0.007939
13.31354 0.96369 8.83114 -0.001601 -0.002529 0.005978
12.14591 0.20600 8.80468 -0.006916 -0.012559 -0.004066
11.77670 12.89780 7.71422 0.005346 0.007279 -0.000684
11.45097 0.31103 10.09924 -0.000633 0.012582 0.018471
0.04479 1.48787 10.24577 0.001336 0.009573 0.014785
11.91498 1.47411 12.25943 -0.003034 -0.004606 -0.012747
10.56419 1.48921 12.65384 -0.003292 -0.007720 0.005117
10.19587 1.93611 0.38368 -0.011585 0.014204 0.004295
11.16532 2.40152 1.27315 0.013256 -0.006622 -0.004369
12.51180 2.36133 0.90356 0.011423 0.007213 -0.003716
12.88798 1.88995 13.18706 0.002816 -0.005756 0.004033
9.77198 3.39344 3.04119 0.001838 0.002097 0.005429
8.81369 4.03813 2.25184 -0.004115 -0.002050 -0.002486
7.75322 4.71709 2.85896 -0.004382 -0.005282 -0.008660
7.63851 4.75540 4.24690 -0.002074 0.001664 -0.000252
8.59243 4.09340 5.03312 -0.011823 0.005717 -0.002377
9.64752 3.41257 4.43871 -0.007114 0.001790 0.023225
5.40801 5.37089 5.42725 -0.008242 -0.003279 -0.009619
5.13048 6.51004 6.37615 -0.003979 0.005139 0.002489
6.23830 7.36592 6.36757 0.005283 0.007229 -0.002805
7.18396 6.87944 5.34018 -0.007340 0.005428 -0.001150
6.38083 8.44778 7.23315 -0.003670 0.004292 0.002000
5.30992 8.65403 8.09091 0.000950 -0.006286 0.001076
4.15828 7.86512 8.05320 -0.012704 0.001048 0.003307
4.03666 6.76065 7.20578 -0.004459 0.007075 0.006814
3.15701 8.48518 8.96982 -0.000491 -0.006084 -0.006717
5.11019 9.75405 9.06414 -0.008213 0.004093 0.003769
3.04920 10.77575 10.04572 0.007744 -0.006490 -0.005612
1.68498 10.93109 9.77643 0.002248 -0.005536 0.004810
1.01719 12.10005 10.13246 0.003762 0.003966 0.003889
1.72294 13.17774 10.67554 -0.003080 0.007427 0.002719
3.05354 12.97978 11.05970 0.002360 -0.009915 0.000091
3.70977 11.78291 10.77148 -0.003820 -0.002594 0.000442
1.51101 3.62464 10.07620 -0.000586 -0.003852 -0.013098
0.10524 3.06395 10.24648 -0.008791 -0.014982 0.025597
12.57488 3.59655 9.26637 0.002005 -0.003518 0.010748
12.96839 4.30526 8.18247 -0.007603 0.006357 -0.005393
0.90523 4.52122 7.89220 0.016160 0.005200 -0.003815
1.86753 4.16772 8.77476 0.012836 0.011171 -0.035883
11.08480 5.87903 7.97850 0.005164 -0.019356 -0.004990
10.87357 7.00023 7.05780 -0.001948 0.009629 0.005337
11.51271 6.70837 5.84356 -0.003696 0.000826 -0.000486
12.29613 5.46148 6.03207 0.004135 -0.003652 0.005836
11.38470 7.52946 4.72555 -0.010285 0.010973 -0.000010
10.62767 8.67771 4.93929 0.000876 0.002544 -0.009146
10.10754 9.01499 6.19085 0.003567 -0.003368 -0.001943
10.19013 8.18365 7.29638 -0.004293 0.006136 -0.008028
9.32876 10.26202 6.06138 0.005133 -0.011820 0.015953
10.09314 9.65846 3.95731 0.004131 -0.018520 -0.000517
8.61070 11.69031 4.17472 0.000065 -0.012109 -0.010723
7.82219 11.58025 3.02526 -0.003442 0.005427 -0.005526
7.03641 12.65482 2.60701 0.008019 -0.003384 0.000989
7.04162 0.37257 3.35129 -0.001261 -0.009261 -0.004350
7.87262 0.49437 4.47031 0.012588 0.009766 0.009306
8.65797 12.90183 4.87665 0.009807 -0.010095 0.007047
5.59292 1.73084 1.95271 0.006138 0.006347 0.015921
4.40981 2.46581 2.06780 -0.003706 -0.007002 -0.000906
3.75617 2.87196 0.90792 -0.015317 0.014624 -0.022769
4.26397 2.54217 13.18558 0.013772 -0.005166 0.000862
5.44530 1.80593 13.09545 -0.003859 0.003498 -0.002816
6.12916 1.40696 0.70513 -0.011732 -0.005216 -0.015495
12.07935 6.87040 11.02204 0.002482 -0.020592 0.010632
3.38520 8.50518 1.86341 -0.006941 0.005329 0.007104
6.19009 2.15005 8.89583 0.001929 -0.002101 0.007694
8.42002 7.45032 12.40217 0.004809 0.009549 -0.000018
13.38148 13.01907 4.43453 0.004093 0.006497 0.010157
12.27530 1.05575 10.94373 -0.008795 -0.002602 -0.020614
6.71749 5.62855 4.91638 0.002296 -0.012446 -0.001616
3.75493 9.65546 9.50424 -0.002090 -0.003687 0.000735
12.04721 5.03807 7.38241 -0.004248 0.005980 0.001337
9.30128 10.57081 4.69757 0.013592 -0.011268 0.009108
3.79700 11.11081 6.74626 -0.007807 -0.009739 0.002505
12.19556 4.85650 12.18558 0.001257 0.005948 -0.004613
12.54668 8.97110 10.14107 0.002843 -0.001551 0.003556
3.07638 6.26079 2.48409 -0.003050 0.002044 -0.001006
3.32411 10.49569 0.61615 0.001184 0.004443 -0.000804
12.27228 11.47748 12.74260 0.013807 0.011760 -0.002408
7.73666 1.04105 10.27506 -0.005541 0.000048 0.002099
4.82434 3.83059 8.01150 0.005341 0.003753 0.001752
9.76416 5.74868 13.33479 -0.001008 0.008161 0.002946
6.52719 8.43936 11.40666 0.003463 0.000266 0.002103
10.91703 2.78169 2.58374 0.016356 -0.006550 0.009925
11.93030 11.29607 5.08514 -0.005573 -0.004491 0.002641
1.51312 1.26040 4.62370 -0.002848 -0.001363 0.002238
10.34203 13.31650 10.34979 0.000229 -0.001066 -0.006630
2.29125 3.68199 11.03310 0.001108 -0.005655 0.009154
1.22442 0.99612 10.88703 -0.002921 0.002982 -0.006719
4.71026 4.42127 5.13781 -0.002282 -0.001662 -0.003164
8.17990 7.44008 4.90371 -0.002889 -0.002258 -0.000268
2.02214 8.07849 9.19136 0.004618 0.000074 -0.001369
5.91923 10.59903 9.39957 0.000848 -0.000871 -0.004284
6.22556 1.45057 3.15079 -0.010786 0.018785 0.008313
10.53783 5.67798 9.06161 0.001489 0.008116 0.004330
13.03829 4.89009 5.25275 -0.004438 0.002741 -0.007057
8.77392 10.88199 6.96551 -0.001129 0.003666 -0.002322
10.23619 9.67188 2.74953 -0.003940 0.010508 0.002999
1.36329 9.90679 11.98567 0.001606 -0.011421 0.005930
1.03862 5.27181 0.49840 0.004013 0.012469 0.001602
5.22430 10.37219 2.43361 -0.002868 0.000052 0.002407
5.39470 11.63327 4.56707 -0.002047 -0.006168 -0.003080
2.21463 9.23980 6.21991 0.001073 0.004767 -0.004814
2.05580 7.96915 4.08781 -0.012482 -0.005302 0.003480
6.51022 11.58236 6.73826 -0.001976 -0.002272 0.000084
7.52777 0.09715 7.76527 -0.001568 -0.003714 0.001748
3.61568 1.72760 8.55363 -0.003725 -0.003581 0.000723
2.59008 13.15762 7.53197 -0.006093 -0.003052 0.002252
5.40433 6.20850 9.70742 0.004066 0.004197 -0.001192
8.91832 3.29757 11.94149 -0.003323 0.006153 0.005770
10.26820 7.70428 0.78717 0.001323 0.002700 -0.000289
12.01383 9.43777 0.88796 -0.000939 0.003956 -0.003188
10.19722 11.48299 11.10224 0.010642 0.002145 -0.007057
8.46164 9.73632 10.96441 0.004988 0.003550 -0.007763
1.25547 11.84163 0.15097 0.002573 0.001520 0.003159
1.80961 12.53299 2.47407 0.002598 -0.001843 -0.005448
11.07355 13.07585 3.27769 -0.004773 0.005854 0.006917
10.52167 12.28546 1.00318 0.000104 0.003742 -0.000394
1.48245 1.82266 7.65315 -0.002481 -0.005771 0.003989
10.90985 12.23474 7.74392 0.006625 0.004597 -0.001802
9.79854 1.11656 11.97620 -0.005998 -0.001650 -0.007762
9.14690 1.90079 0.67649 -0.003454 -0.004277 -0.005061
13.26905 2.67811 1.62256 -0.000815 -0.003224 0.001551
0.47598 1.84583 12.93574 0.002075 0.004158 0.004098
8.93098 4.07675 1.17236 -0.002039 0.001690 -0.006849
7.02790 5.25112 2.24386 -0.009128 0.007663 -0.006347
8.51316 4.13631 6.12194 0.004414 -0.000387 -0.005253
10.40434 2.90784 5.04126 0.001536 0.002556 -0.006368
7.25265 9.10164 7.24323 -0.000295 -0.003611 -0.004762
3.14405 6.13951 7.18768 -0.007311 -0.000756 0.001668
1.10913 10.13093 9.31842 -0.000128 0.000641 -0.000115
13.41848 12.12577 9.97220 -0.004087 0.000192 0.000038
3.58442 0.31007 11.57535 -0.006036 -0.003795 -0.002593
4.75067 11.66289 11.06016 -0.010752 -0.001713 -0.002178
13.25693 3.36821 11.25966 0.006326 -0.007939 -0.017824
11.51849 3.43806 9.48029 0.009642 -0.000574 -0.000231
1.17274 5.00132 6.94988 -0.006517 -0.015853 0.014155
2.92059 4.37633 8.58542 -0.022154 -0.008494 0.002899
11.81339 7.27553 3.75486 -0.008440 0.002369 0.019723
9.74282 8.43193 8.25968 0.002947 -0.001634 -0.013388
7.79883 10.64216 2.47156 0.002064 -0.007998 0.005171
6.38699 12.54183 1.74059 -0.003362 -0.003410 -0.005900
7.86015 1.43141 5.02293 -0.001742 0.007228 0.000966
9.28392 12.99418 5.76160 0.000149 0.003501 0.009053
4.03451 2.72151 3.05936 0.002515 0.006046 0.014016
2.84141 3.46094 0.99167 -0.002964 -0.000274 0.011094
5.85359 1.52464 12.12442 -0.006036 -0.004835 0.000739
7.06254 0.85333 0.62035 0.020356 -0.008798 -0.004127
11.30013 6.61456 10.40661 0.004958 0.000105 -0.000061
3.73748 2.86349 12.28881 -0.008770 -0.003164 0.011103
-----------------------------------------------------------------------------------
total drift: -0.019284 -0.033598 0.065184
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6302728509 eV
energy without entropy= -1428.6790755308 energy(sigma->0) = -1428.64654041
d Force = 0.4008045E-03[ 0.280E-03, 0.521E-03] d Energy = 0.4487551E-03-0.480E-04
d Force =-0.2725946E-01[-0.273E-01,-0.273E-01] d Ewald =-0.2725933E-01-0.130E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000449 1 .order -0.000401 -0.000521 -0.000280
(g-gl).g = 0.261E-02 g.g = 0.336E-02 gl.gl = 0.249E-02
g(Force) = 0.336E-02 g(Stress)= 0.000E+00 ortho =-0.250E-03
gamma = 1.04879
trial = 0.16821
opt step = 0.24053 (harmonic = 0.36411) maximal distance =0.00148207
next E = -1428.630337 (d E = -0.00051)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7688504E-04 (-0.2471266E-02)
number of electron 692.0000062 magnetization
augmentation part 29.5112562 magnetization
free energy = -0.142863035047E+04 energy without entropy= -0.142867908273E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4279197E-04 (-0.5307545E-04)
number of electron 692.0000062 magnetization
augmentation part 29.5112293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
0.9702
free energy = -0.142863039326E+04 energy without entropy= -0.142867913580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2965680E-05 (-0.1120995E-05)
number of electron 692.0000062 magnetization
augmentation part 29.5112293 magnetization
free energy = -0.142863039030E+04 energy without entropy= -0.142867910873E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1551 2 -55.2472 3 -55.2658 4 -57.1750 5 -55.1126
6 -55.3155 7 -55.3310 8 -55.2160 9 -57.2534 10 -57.2745
11 -55.3641 12 -54.4464 13 -54.3281 14 -55.8781 15 -54.3804
16 -54.4961 17 -55.6873 18 -54.2640 19 -54.3660 20 -55.4061
21 -54.4199 22 -54.2577 23 -57.4289 24 -55.5380 25 -55.5342
26 -57.4702 27 -55.4380 28 -55.5435 29 -55.5087 30 -55.3572
31 -57.4045 32 -57.4507 33 -55.3227 34 -54.1321 35 -54.0825
36 -55.4453 37 -53.8919 38 -54.1525 39 -55.5856 40 -54.1508
41 -54.3212 42 -55.2689 43 -54.2818 44 -54.1417 45 -57.3192
46 -55.3468 47 -55.4274 48 -57.3125 49 -55.2943 50 -55.4985
51 -55.2684 52 -55.2149 53 -56.9548 54 -57.5102 55 -55.3809
56 -54.2126 57 -54.3037 58 -55.7123 59 -54.1847 60 -54.2825
61 -55.9923 62 -54.4000 63 -54.5706 64 -55.4142 65 -54.6749
66 -54.5155 67 -57.2308 68 -55.4007 69 -55.4003 70 -57.2916
71 -55.2404 72 -55.3431 73 -55.3943 74 -55.3234 75 -57.3321
76 -57.1747 77 -55.3192 78 -54.1843 79 -54.2386 80 -55.7616
81 -54.1495 82 -54.1987 83 -56.4647 84 -55.0528 85 -55.0428
86 -56.0582 87 -55.1962 88 -54.6341 89 -57.8841 90 -55.6144
91 -55.6209 92 -57.7306 93 -55.4281 94 -55.4549 95 -55.4371
96 -55.4165 97 -57.3610 98 -57.3075 99 -55.4595 100 -54.5545
101 -54.4401 102 -55.8783 103 -54.3242 104 -54.5308 105 -55.4762
106 -53.8043 107 -53.8660 108 -53.6631 109 -53.9900 110 -54.0602
111 -70.2760 112 -70.6317 113 -70.9099 114 -70.8778 115 -70.7006
116 -70.5751 117 -70.6084 118 -70.6999 119 -71.2000 120 -70.8115
121 -77.2700 122 -75.8470 123 -75.8185 124 -75.9549 125 -76.0108
126 -76.8752 127 -76.1030 128 -76.1904 129 -76.1445 130 -76.1536
131 -77.3098 132 -76.0988 133 -75.9476 134 -75.5378 135 -75.7646
136 -77.1942 137 -75.8610 138 -76.0264 139 -76.0143 140 -75.8828
141 -77.1501 142 -76.7049 143 -76.4536 144 -76.0742 145 -75.9985
146 -37.9624 147 -38.1236 148 -37.6287 149 -37.6370 150 -37.7610
151 -37.7757 152 -37.4808 153 -37.5194 154 -37.7597 155 -37.6617
156 -38.4125 157 -38.2206 158 -37.2886 159 -37.4158 160 -36.9746
161 -37.2934 162 -37.3398 163 -37.4346 164 -37.5869 165 -37.4517
166 -38.2983 167 -38.1283 168 -37.2511 169 -37.7290 170 -37.4180
171 -37.4467 172 -37.6409 173 -37.7330 174 -38.0392 175 -37.8657
176 -38.1808 177 -38.2720 178 -37.2793 179 -37.6904 180 -37.3829
181 -37.2077 182 -37.8855 183 -38.1184 184 -38.1913 185 -37.7472
186 -38.3362 187 -38.3718 188 -37.7119 189 -37.7585 190 -37.6112
191 -37.8249 192 -36.9018 193 -37.0612 194 -37.3393 195 -37.5930
196 -39.8468 197 -36.8156
E-fermi : -0.4032 XC(G=0): -7.3464 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9961 2.00000
2 -22.6727 2.00000
3 -22.6686 2.00000
4 -22.6266 2.00000
5 -22.6256 2.00000
6 -22.5784 2.00000
7 -22.5754 2.00000
8 -22.5411 2.00000
9 -22.4710 2.00000
10 -22.4484 2.00000
11 -22.4073 2.00000
12 -22.4036 2.00000
13 -22.3493 2.00000
14 -22.2991 2.00000
15 -22.2265 2.00000
16 -22.1023 2.00000
17 -22.0846 2.00000
18 -21.9852 2.00000
19 -21.9355 2.00000
20 -21.9032 2.00000
21 -21.8790 2.00000
22 -21.8668 2.00000
23 -21.7993 2.00000
24 -21.7420 2.00000
25 -21.4978 2.00000
26 -20.2830 2.00000
27 -19.9534 2.00000
28 -19.8908 2.00000
29 -19.8811 2.00000
30 -19.7750 2.00000
31 -19.7397 2.00000
32 -19.7346 2.00000
33 -19.6993 2.00000
34 -19.6519 2.00000
35 -19.3843 2.00000
36 -18.1691 2.00000
37 -18.1038 2.00000
38 -17.9794 2.00000
39 -17.9340 2.00000
40 -17.7575 2.00000
41 -17.2888 2.00000
42 -17.1362 2.00000
43 -17.1204 2.00000
44 -16.9823 2.00000
45 -16.9092 2.00000
46 -16.8506 2.00000
47 -16.7680 2.00000
48 -16.6915 2.00000
49 -16.5941 2.00000
50 -16.4131 2.00000
51 -16.0267 2.00000
52 -15.9575 2.00000
53 -15.8632 2.00000
54 -15.7565 2.00000
55 -15.6277 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3814.75865 119.24426 -2869.53238 -159.46870 2274.15064 1150.69001
Hartree 6023.01703 9692.89377 6577.87555 -295.28824 1164.62741 224.24086
E(xc) -2772.75619 -2774.49712 -2771.95868 1.04928 5.79656 4.95787
Local -10842.69774-18534.72745-12392.03517 482.68107 -3367.06142 -1293.97543
n-local -1259.77938 -1258.78740 -1258.20967 -8.24128 0.18140 -5.25645
augment 137.11432 139.32724 140.84275 -0.37794 2.26683 0.22056
Kinetic 11614.18454 11704.61561 11658.65368 -18.30449 -81.27560 -76.46941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8617007 -16.1167033 -18.5495258 2.0496980 -1.3141824 4.4080052
in kB -12.9534862 -10.5110583 -12.0977066 1.3367805 -0.8570889 2.8748311
external PRESSURE = -11.8540837 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.391E+02 -.231E+02 0.313E+01 -.432E+02 0.265E+02 -.577E+01 0.408E+01 -.337E+01 0.263E+01 -.505E-03 -.847E-04 0.271E-03
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0.312E+02 -.248E+02 0.332E+02 -.314E+02 0.295E+02 -.369E+02 0.215E+00 -.469E+01 0.372E+01 -.547E-03 0.252E-03 0.279E-03
0.402E+02 -.271E+02 0.360E+02 -.445E+02 0.277E+02 -.401E+02 0.430E+01 -.566E+00 0.401E+01 -.548E-03 0.677E-04 0.469E-03
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0.453E+02 -.289E+02 -.228E+02 -.496E+02 0.305E+02 0.264E+02 0.434E+01 -.156E+01 -.355E+01 -.162E-03 -.447E-03 0.142E-04
0.749E+02 -.205E+01 0.101E+02 -.804E+02 0.169E+01 -.118E+02 0.558E+01 0.372E+00 0.170E+01 -.260E-03 -.319E-03 0.587E-03
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0.485E+02 0.324E+02 -.626E+01 -.532E+02 -.360E+02 0.648E+01 0.470E+01 0.359E+01 -.218E+00 0.223E-03 -.792E-04 0.323E-04
0.650E+02 0.181E+02 0.125E+02 -.692E+02 -.203E+02 -.163E+02 0.417E+01 0.217E+01 0.376E+01 -.728E-04 -.338E-03 -.785E-04
0.652E+02 0.124E+02 -.883E+01 -.708E+02 -.126E+02 0.104E+02 0.557E+01 0.216E+00 -.154E+01 -.215E-03 -.405E-03 0.105E-03
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0.123E+02 -.740E+01 0.423E+02 -.117E+02 0.771E+01 -.482E+02 -.688E+00 -.306E+00 0.589E+01 0.227E-03 0.143E-03 -.190E-03
0.487E+02 -.343E+02 0.473E+02 -.526E+02 0.372E+02 -.505E+02 0.389E+01 -.282E+01 0.327E+01 -.936E-04 0.555E-03 0.852E-04
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0.414E+02 0.311E+02 0.385E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.243E+01 0.252E-03 0.247E-04 0.233E-04
0.482E+02 0.297E+02 0.108E+02 -.541E+02 -.297E+02 -.116E+02 0.588E+01 0.199E-01 0.833E+00 0.213E-03 0.270E-03 -.103E-03
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0.239E+02 -.182E+02 -.571E+02 -.262E+02 0.196E+02 0.623E+02 0.238E+01 -.139E+01 -.522E+01 -.128E-03 -.212E-04 -.204E-03
0.228E+02 0.500E+02 0.554E+02 -.229E+02 -.550E+02 -.584E+02 0.640E-01 0.503E+01 0.301E+01 -.939E-04 0.269E-04 0.643E-04
0.378E+02 0.217E+02 0.619E+02 -.413E+02 -.224E+02 -.665E+02 0.350E+01 0.619E+00 0.466E+01 -.218E-03 -.294E-03 0.250E-03
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0.380E+02 -.162E+02 -.444E+02 -.400E+02 0.176E+02 0.498E+02 0.202E+01 -.141E+01 -.536E+01 -.248E-03 -.276E-03 -.965E-04
0.442E+02 -.297E+02 -.176E+02 -.490E+02 0.328E+02 0.181E+02 0.481E+01 -.313E+01 -.466E+00 -.143E-03 0.170E-03 -.288E-03
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0.554E+02 0.296E+01 0.317E+02 -.609E+02 -.482E+01 -.361E+02 0.554E+01 0.186E+01 0.435E+01 0.128E-03 0.290E-03 -.189E-04
0.102E+02 -.183E+02 0.168E+02 -.132E+02 0.201E+02 -.217E+02 0.294E+01 -.180E+01 0.485E+01 0.592E-03 0.341E-04 0.209E-03
-----------------------------------------------------------------------------------------------
0.107E+02 0.386E+01 0.596E+02 0.696E-12 -.380E-12 -.127E-11 -.107E+02 -.390E+01 -.596E+02 -.979E-02 -.958E-03 0.140E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61659 5.98037 11.94272 -0.002618 0.001459 0.001588
0.30579 6.68361 12.54792 -0.000867 0.003662 0.003749
0.39644 7.95576 11.96401 -0.003773 0.000970 0.000014
12.79052 8.06692 10.92787 0.006171 0.001552 0.002263
1.31777 8.90155 12.40042 -0.006760 -0.003467 -0.008569
2.12217 8.49125 13.45748 -0.004718 -0.002971 -0.005523
2.04211 7.21165 0.48769 -0.003954 -0.009922 0.001377
1.13816 6.25607 0.03936 -0.006777 -0.004173 -0.008674
2.88341 7.18696 1.71129 0.006115 0.001013 0.007147
3.01242 9.32445 0.76210 0.010149 0.001022 0.003294
3.64740 9.08729 3.13489 0.002383 0.001124 0.002905
4.58728 10.10632 3.27464 0.014741 0.010549 -0.005412
4.67974 10.81772 4.47240 0.010300 0.013764 0.003112
3.82673 10.48838 5.52368 -0.000651 0.000367 -0.000065
2.89057 9.45500 5.39166 -0.008260 -0.003467 0.009324
2.80090 8.75578 4.20207 -0.002994 -0.000535 -0.000817
4.47708 12.28388 7.05094 0.004856 0.002736 0.013229
5.86520 12.38511 7.08833 0.005041 0.008700 -0.007291
6.44437 0.03955 7.67261 0.007459 0.002866 0.007570
5.63186 1.04239 8.20330 0.003584 -0.000373 -0.005466
4.23967 0.94827 8.12233 0.004718 0.010383 0.013684
3.66738 13.30104 7.54354 0.003377 0.014068 -0.008534
7.16930 2.05957 9.91975 0.002173 0.008624 0.002673
7.29385 3.43233 10.48304 -0.007654 0.002111 -0.002791
6.34880 4.25072 9.85611 -0.001544 -0.005242 -0.008225
5.66805 3.45315 8.81359 0.005337 0.005922 0.002150
6.15442 5.58661 10.19353 0.008305 -0.006739 -0.008497
7.02452 6.06919 11.16283 0.004669 0.000176 0.006605
7.99074 5.25877 11.76455 0.003197 -0.001242 -0.000117
8.14941 3.90949 11.46993 -0.003673 -0.001337 -0.006880
8.84830 6.11200 12.61423 -0.003507 0.000200 0.003713
7.22726 7.46438 11.63567 -0.007278 -0.002768 -0.001065
9.27992 8.56813 12.60598 0.012200 0.003372 -0.000198
10.26276 8.51126 0.06227 0.002575 -0.001527 0.004890
11.25435 9.48204 0.10896 -0.003276 0.002636 0.001939
11.24334 10.53408 12.73456 0.008079 -0.007297 -0.008176
10.22845 10.63539 11.78363 -0.009630 -0.001169 -0.000629
9.24879 9.65069 11.71251 0.001432 0.000254 -0.003502
12.58935 11.97356 0.46214 -0.001084 0.012238 -0.003284
0.45626 12.10375 0.84398 0.009331 -0.013748 -0.016302
0.76944 12.50119 2.14901 0.010057 0.008820 0.016713
13.20596 12.80396 3.03564 -0.006534 0.003790 0.009238
11.87399 12.78214 2.59932 0.001759 -0.002799 -0.006369
11.55991 12.35351 1.32562 0.010151 -0.006545 -0.004214
12.54530 12.32570 5.32853 -0.002386 0.000552 -0.011760
12.60221 13.03733 6.61033 0.000083 -0.004468 -0.009454
0.19140 0.47996 6.54766 -0.001208 -0.002134 -0.007241
0.67602 0.53141 5.12352 -0.000035 -0.006007 -0.002056
0.61446 1.16551 7.68331 0.001235 0.002480 -0.006756
13.31351 0.96360 8.83115 -0.002054 -0.003042 0.004146
12.14581 0.20593 8.80459 -0.005481 -0.009745 0.000501
11.77659 12.89779 7.71419 0.004260 0.005479 -0.002992
11.45087 0.31108 10.09921 -0.000152 0.012008 0.015748
0.04474 1.48780 10.24580 0.001203 0.007408 0.012757
11.91493 1.47416 12.25935 -0.007088 -0.005096 -0.012974
10.56403 1.48930 12.65370 0.002464 -0.005308 0.006932
10.19579 1.93622 0.38359 -0.010486 0.014690 0.003732
11.16527 2.40158 1.27304 0.014135 -0.005493 -0.003024
12.51182 2.36135 0.90350 0.006044 0.007171 -0.003277
12.88792 1.88994 13.18702 0.000310 -0.006038 0.003165
9.77190 3.39350 3.04115 -0.001765 0.004690 0.004038
8.81351 4.03814 2.25167 -0.002635 -0.004184 0.003772
7.75305 4.71703 2.85888 -0.006230 -0.005261 -0.010943
7.63830 4.75544 4.24682 0.002472 -0.002755 -0.003117
8.59228 4.09350 5.03305 -0.013034 0.006336 -0.004116
9.64740 3.41270 4.43870 -0.009612 0.003881 0.019286
5.40786 5.37084 5.42710 -0.007700 -0.004285 -0.010519
5.13031 6.51000 6.37604 -0.001082 0.004959 -0.000116
6.23818 7.36588 6.36745 0.003289 0.006163 -0.003438
7.18386 6.87939 5.34009 -0.007719 0.003826 -0.001511
6.38066 8.44776 7.23300 -0.003135 0.003562 0.000550
5.30976 8.65397 8.09070 -0.001643 -0.005429 0.001723
4.15812 7.86504 8.05305 -0.011906 0.002203 0.003225
4.03653 6.76057 7.20567 -0.005112 0.007427 0.007031
3.15692 8.48509 8.96969 -0.007120 -0.007059 -0.004841
5.10999 9.75403 9.06395 -0.004862 0.005755 0.003641
3.04906 10.77567 10.04558 0.007317 -0.008563 -0.006521
1.68485 10.93093 9.77628 0.000226 -0.004420 0.005103
1.01705 12.09991 10.13240 0.003419 0.002073 0.003473
1.72285 13.17757 10.67552 -0.003929 0.006933 0.002377
3.05346 12.97957 11.05964 0.001355 -0.007925 0.000973
3.70967 11.78275 10.77136 -0.004302 -0.003584 -0.000637
1.51104 3.62435 10.07587 0.017407 -0.001623 0.002049
0.10534 3.06389 10.24648 -0.008416 -0.016015 0.023978
12.57496 3.59654 9.26642 -0.004091 -0.005679 0.014297
12.96831 4.30511 8.18251 -0.003812 0.008762 -0.009062
0.90525 4.52096 7.89214 0.010691 0.010638 -0.015906
1.86762 4.16754 8.77437 0.011051 0.003661 -0.025724
11.08483 5.87897 7.97858 0.002556 -0.016505 -0.003608
10.87354 7.00023 7.05789 -0.000947 0.007741 0.005113
11.51264 6.70828 5.84361 -0.004680 0.002850 -0.001010
12.29601 5.46141 6.03215 0.008695 -0.008209 0.001296
11.38467 7.52938 4.72554 -0.011351 0.010590 0.003427
10.62766 8.67763 4.93936 -0.000439 0.003535 -0.008070
10.10750 9.01494 6.19097 0.004454 -0.003589 -0.003169
10.19011 8.18364 7.29653 -0.003501 0.005513 -0.009204
9.32878 10.26190 6.06144 -0.001079 -0.002447 0.022153
10.09308 9.65839 3.95738 0.003044 -0.018663 0.005169
8.61069 11.69026 4.17483 -0.000962 -0.007142 -0.009215
7.82219 11.58034 3.02541 -0.004880 0.000815 -0.010198
7.03648 12.65488 2.60698 0.009889 -0.000515 0.004944
7.04173 0.37269 3.35126 0.001015 -0.010501 -0.002671
7.87275 0.49448 4.47040 0.011311 0.003380 0.004024
8.65798 12.90184 4.87677 0.008270 -0.009249 0.005702
5.59300 1.73092 1.95282 0.004341 0.007286 0.010731
4.40991 2.46592 2.06797 -0.003206 -0.006387 0.000966
3.75614 2.87199 0.90812 -0.013120 0.013418 -0.022873
4.26378 2.54204 13.18578 0.011569 -0.004224 -0.003640
5.44509 1.80578 13.09546 -0.005963 0.003504 -0.003258
6.12901 1.40694 0.70503 -0.009086 -0.008024 -0.010187
12.07944 6.87023 11.02211 0.003768 -0.019950 0.011324
3.38523 8.50524 1.86349 -0.005712 0.007990 0.010669
6.19018 2.15013 8.89590 0.002744 -0.001613 0.008617
8.42019 7.45055 12.40211 0.002032 0.004143 -0.001728
13.38159 13.01907 4.43457 0.002886 0.005017 0.007817
12.27525 1.05575 10.94366 -0.009531 -0.001688 -0.018976
6.71742 5.62847 4.91616 -0.005018 -0.007197 0.003159
3.75479 9.65537 9.50409 -0.002934 -0.003666 0.000369
12.04712 5.03807 7.38250 -0.001044 0.002891 0.001646
9.30122 10.57085 4.69762 0.016550 -0.017353 0.013275
3.79708 11.11100 6.74640 -0.010029 -0.014392 -0.001432
12.19566 4.85634 12.18569 0.004194 0.010643 -0.005038
12.54672 8.97095 10.14107 0.003831 -0.004462 0.005598
3.07633 6.26098 2.48438 -0.003062 0.002186 0.001125
3.32423 10.49569 0.61612 0.002713 0.005576 -0.000370
12.27258 11.47748 12.74260 0.013982 0.010893 -0.003795
7.73637 1.04101 10.27546 -0.006881 -0.000727 0.004680
4.82460 3.83067 8.01143 0.005160 0.005047 -0.000434
9.76424 5.74881 13.33479 -0.000156 0.008802 0.003525
6.52753 8.43956 11.40620 0.005127 0.001148 -0.000602
10.91694 2.78189 2.58368 0.019236 -0.007974 0.008263
11.93029 11.29610 5.08503 -0.005911 -0.004655 0.001772
1.51324 1.26030 4.62377 -0.001200 -0.001254 0.002605
10.34188 13.31662 10.34970 -0.000501 0.000042 -0.006281
2.29170 3.68160 11.03288 -0.010799 -0.008838 -0.008313
1.22428 0.99589 10.88709 -0.002456 0.002833 -0.005511
4.71011 4.42119 5.13768 -0.001926 0.000222 -0.003423
8.17987 7.43995 4.90373 -0.001596 -0.001839 -0.000494
2.02196 8.07841 9.19130 0.009356 0.001267 -0.003198
5.91905 10.59905 9.39937 -0.001440 -0.001494 -0.006381
6.22576 1.45071 3.15073 -0.009046 0.018882 0.009362
10.53786 5.67798 9.06171 0.001991 0.008073 0.004185
13.03821 4.88988 5.25280 -0.009339 0.005157 -0.002744
8.77390 10.88203 6.96568 0.004063 -0.002010 -0.008975
10.23608 9.67171 2.74969 -0.004100 0.009920 -0.002867
1.36340 9.90671 11.98567 0.001485 -0.010508 0.005619
1.03862 5.27181 0.49860 0.003975 0.012371 0.002151
5.22429 10.37220 2.43368 -0.002205 0.000527 0.002159
5.39475 11.63327 4.56726 -0.002262 -0.006399 -0.003191
2.21453 9.24000 6.22005 0.002556 0.005408 -0.007052
2.05571 7.96944 4.08788 -0.013495 -0.005905 0.003620
6.51031 11.58243 6.73840 -0.002389 -0.001679 0.000374
7.52783 0.09729 7.76544 -0.000994 -0.004013 0.001735
3.61584 1.72775 8.55377 -0.004114 -0.003809 0.000779
2.59011 13.15776 7.53212 -0.004161 -0.002794 0.002330
5.40471 6.20870 9.70714 0.003567 0.004529 -0.001744
8.91815 3.29757 11.94177 -0.001927 0.005271 0.006970
10.26808 7.70452 0.78726 0.000982 0.001938 0.000369
12.01379 9.43786 0.88808 -0.000231 0.004159 -0.002212
10.19755 11.48288 11.10190 0.010969 0.002277 -0.007107
8.46201 9.73628 10.96415 0.004533 0.003261 -0.008435
1.25568 11.84162 0.15100 0.004260 0.000944 0.001976
1.80971 12.53297 2.47424 0.005579 -0.001850 -0.005164
11.07369 13.07595 3.27759 -0.003729 0.005481 0.005278
10.52193 12.28560 1.00295 0.001350 0.003904 0.000164
1.48257 1.82250 7.65323 -0.003837 -0.006944 0.003883
10.90970 12.23471 7.74391 0.007667 0.005597 -0.002032
9.79842 1.11677 11.97609 -0.007879 -0.002608 -0.009390
9.14688 1.90099 0.67646 -0.004605 -0.004304 -0.004928
13.26895 2.67809 1.62254 0.001150 -0.002600 0.002807
0.47581 1.84577 12.93566 0.005499 0.004018 0.003646
8.93083 4.07672 1.17226 -0.002178 0.001871 -0.008767
7.02765 5.25094 2.24370 -0.008631 0.007311 -0.005363
8.51291 4.13647 6.12182 0.004659 -0.000487 -0.003373
10.40412 2.90809 5.04127 0.004378 0.000734 -0.004376
7.25247 9.10156 7.24313 0.000729 -0.002532 -0.004759
3.14399 6.13941 7.18762 -0.008356 -0.001397 0.001594
1.10896 10.13074 9.31828 0.000929 0.001929 0.000669
13.41830 12.12561 9.97225 -0.002901 0.000320 0.000228
3.58432 0.30987 11.57533 -0.006172 -0.004162 -0.002686
4.75055 11.66266 11.05997 -0.010000 -0.001657 -0.001806
13.25718 3.36813 11.25968 0.006137 -0.007171 -0.016829
11.51848 3.43818 9.48047 0.012458 -0.000371 -0.000276
1.17262 5.00119 6.94965 -0.007760 -0.018446 0.018548
2.92057 4.37597 8.58504 -0.017880 -0.007614 0.001797
11.81337 7.27537 3.75493 -0.008191 0.002390 0.018299
9.74288 8.43189 8.25984 0.002509 -0.001258 -0.012556
7.79872 10.64217 2.47164 0.002432 -0.005418 0.007212
6.38710 12.54189 1.74060 -0.004445 -0.003802 -0.007513
7.86029 1.43139 5.02292 -0.001567 0.011809 0.003897
9.28384 12.99417 5.76171 0.001242 0.003422 0.010595
4.03477 2.72171 3.05960 0.002645 0.006154 0.013083
2.84154 3.46099 0.99190 -0.005998 0.001524 0.011606
5.85319 1.52445 12.12437 -0.005978 -0.005083 0.000959
7.06239 0.85323 0.62027 0.019473 -0.008128 -0.004347
11.30019 6.61445 10.40671 0.004909 -0.000348 -0.000022
3.73722 2.86337 12.28890 -0.007637 -0.004268 0.014637
-----------------------------------------------------------------------------------
total drift: -0.018376 -0.037054 0.045331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6303902978 eV
energy without entropy= -1428.6791087251 energy(sigma->0) = -1428.64662977
d Force = 0.1092088E-03[ 0.978E-04, 0.121E-03] d Energy = 0.1174469E-03-0.824E-05
d Force =-0.1171567E-01[-0.117E-01,-0.117E-01] d Ewald =-0.1171599E-01 0.314E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5118496E-04 (-0.9749350E-02)
number of electron 692.0000059 magnetization
augmentation part 29.5109791 magnetization
free energy = -0.142863034208E+04 energy without entropy= -0.142867895054E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1612730E-03 (-0.2038122E-03)
number of electron 692.0000059 magnetization
augmentation part 29.5109333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9879
0.9879
free energy = -0.142863050335E+04 energy without entropy= -0.142867910942E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1174337E-04 (-0.5108986E-05)
number of electron 692.0000059 magnetization
augmentation part 29.5109124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
0.9884 2.0445
free energy = -0.142863049161E+04 energy without entropy= -0.142867907478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4739122E-06 (-0.2213837E-05)
number of electron 692.0000059 magnetization
augmentation part 29.5109124 magnetization
free energy = -0.142863049113E+04 energy without entropy= -0.142867903828E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1551 2 -55.2476 3 -55.2663 4 -57.1755 5 -55.1129
6 -55.3159 7 -55.3314 8 -55.2160 9 -57.2541 10 -57.2756
11 -55.3658 12 -54.4478 13 -54.3296 14 -55.8797 15 -54.3821
16 -54.4976 17 -55.6875 18 -54.2639 19 -54.3657 20 -55.4057
21 -54.4196 22 -54.2576 23 -57.4288 24 -55.5378 25 -55.5339
26 -57.4700 27 -55.4377 28 -55.5435 29 -55.5087 30 -55.3567
31 -57.4044 32 -57.4504 33 -55.3220 34 -54.1318 35 -54.0824
36 -55.4453 37 -53.8918 38 -54.1520 39 -55.5850 40 -54.1498
41 -54.3204 42 -55.2684 43 -54.2818 44 -54.1414 45 -57.3189
46 -55.3468 47 -55.4272 48 -57.3118 49 -55.2945 50 -55.4985
51 -55.2681 52 -55.2147 53 -56.9549 54 -57.5109 55 -55.3805
56 -54.2123 57 -54.3032 58 -55.7119 59 -54.1846 60 -54.2822
61 -55.9917 62 -54.3987 63 -54.5692 64 -55.4126 65 -54.6738
66 -54.5145 67 -57.2309 68 -55.4012 69 -55.4009 70 -57.2917
71 -55.2408 72 -55.3436 73 -55.3947 74 -55.3233 75 -57.3323
76 -57.1754 77 -55.3196 78 -54.1844 79 -54.2387 80 -55.7622
81 -54.1501 82 -54.1991 83 -56.4658 84 -55.0546 85 -55.0435
86 -56.0588 87 -55.1964 88 -54.6343 89 -57.8841 90 -55.6150
91 -55.6218 92 -57.7313 93 -55.4289 94 -55.4556 95 -55.4381
96 -55.4168 97 -57.3610 98 -57.3079 99 -55.4597 100 -54.5548
101 -54.4401 102 -55.8789 103 -54.3238 104 -54.5303 105 -55.4762
106 -53.8036 107 -53.8651 108 -53.6625 109 -53.9892 110 -54.0599
111 -70.2768 112 -70.6331 113 -70.9095 114 -70.8773 115 -70.7001
116 -70.5751 117 -70.6078 118 -70.7009 119 -71.2010 120 -70.8119
121 -77.2716 122 -75.8458 123 -75.8187 124 -75.9556 125 -76.0118
126 -76.8738 127 -76.1030 128 -76.1910 129 -76.1445 130 -76.1534
131 -77.3095 132 -76.0986 133 -75.9470 134 -75.5375 135 -75.7617
136 -77.1956 137 -75.8606 138 -76.0271 139 -76.0129 140 -75.8834
141 -77.1511 142 -76.7044 143 -76.4531 144 -76.0720 145 -76.0006
146 -37.9632 147 -38.1238 148 -37.6307 149 -37.6377 150 -37.7609
151 -37.7778 152 -37.4800 153 -37.5194 154 -37.7595 155 -37.6606
156 -38.4129 157 -38.2217 158 -37.2892 159 -37.4161 160 -36.9745
161 -37.2937 162 -37.3401 163 -37.4353 164 -37.5857 165 -37.4510
166 -38.2974 167 -38.1272 168 -37.2522 169 -37.7291 170 -37.4193
171 -37.4483 172 -37.6414 173 -37.7309 174 -38.0393 175 -37.8671
176 -38.1820 177 -38.2726 178 -37.2782 179 -37.6896 180 -37.3832
181 -37.2088 182 -37.8873 183 -38.1173 184 -38.1879 185 -37.7505
186 -38.3376 187 -38.3725 188 -37.7101 189 -37.7599 190 -37.6135
191 -37.8248 192 -36.9004 193 -37.0625 194 -37.3392 195 -37.5915
196 -39.8474 197 -36.8123
E-fermi : -0.4024 XC(G=0): -7.3464 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9958 2.00000
2 -22.6738 2.00000
3 -22.6704 2.00000
4 -22.6268 2.00000
5 -22.6247 2.00000
6 -22.5805 2.00000
7 -22.5752 2.00000
8 -22.5405 2.00000
9 -22.4691 2.00000
10 -22.4482 2.00000
11 -22.4088 2.00000
12 -22.4039 2.00000
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14 -22.2987 2.00000
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18 -21.9846 2.00000
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24 -21.7401 2.00000
25 -21.4884 2.00000
26 -20.2836 2.00000
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29 -19.8807 2.00000
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99 -11.3303 2.00000
100 -11.2098 2.00000
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116 -10.2731 2.00000
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118 -10.2068 2.00000
119 -10.1877 2.00000
120 -10.1096 2.00000
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122 -10.0077 2.00000
123 -9.9221 2.00000
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127 -9.4765 2.00000
128 -9.4187 2.00000
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130 -9.2192 2.00000
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132 -9.1190 2.00000
133 -9.1014 2.00000
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145 -8.2859 2.00000
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148 -8.0780 2.00000
149 -8.0164 2.00000
150 -7.9034 2.00000
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153 -7.8009 2.00000
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159 -7.5314 2.00000
160 -7.4272 2.00000
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165 -7.1937 2.00000
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167 -7.1434 2.00000
168 -7.1228 2.00000
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170 -7.1050 2.00000
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206 -6.1250 2.00000
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212 -5.9950 2.00000
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214 -5.9432 2.00000
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216 -5.9090 2.00000
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250 -5.0823 2.00000
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262 -4.7399 2.00000
263 -4.6954 2.00000
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315 -2.2386 2.00000
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338 -1.4132 2.00000
339 -1.3963 2.00000
340 -1.3220 2.00000
341 -1.2101 2.00000
342 -0.9006 2.00241
343 -0.7306 2.04237
344 -0.6435 2.07080
345 -0.5595 1.97256
346 -0.5401 1.91186
347 0.4821 -0.00000
348 0.5901 -0.00000
349 0.7849 -0.00000
350 0.8414 -0.00000
351 1.0199 -0.00000
352 1.1443 -0.00000
353 1.5975 -0.00000
354 1.6263 -0.00000
355 1.7720 -0.00000
356 1.7947 -0.00000
357 1.8408 -0.00000
358 1.9103 -0.00000
359 1.9211 -0.00000
360 2.1124 -0.00000
361 2.1729 -0.00000
362 2.6799 -0.00000
363 2.9234 -0.00000
364 3.0189 -0.00000
365 3.0296 -0.00000
366 3.0754 -0.00000
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406 5.2465 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.450 -0.032 -0.311 -0.105 -0.004 -0.069
-4.354 2.231 0.285 0.053 0.238 0.067 0.003 0.045
-0.450 0.285 1.886 -0.198 0.247 0.204 -0.039 0.035
-0.032 0.053 -0.198 1.401 0.209 -0.039 0.119 0.027
-0.311 0.238 0.247 0.209 1.523 0.035 0.028 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3815.19371 119.05498 -2868.88464 -159.34839 2274.14744 1151.56440
Hartree 6022.90437 9692.70976 6578.19657 -295.15681 1164.68653 224.80465
E(xc) -2772.75296 -2774.49254 -2771.95137 1.04933 5.79627 4.95922
Local -10842.20616-18534.34978-12392.99036 482.40568 -3367.13044 -1295.36675
n-local -1259.77321 -1258.78170 -1258.20911 -8.24370 0.18665 -5.25755
augment 137.11404 139.32664 140.84327 -0.37685 2.26673 0.21915
Kinetic 11614.19339 11704.60155 11658.57114 -18.29472 -81.27970 -76.50273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8998533 -16.1167086 -18.6101157 2.0345439 -1.3265189 4.4203835
in kB -12.9783688 -10.5110618 -12.1372224 1.3268973 -0.8651346 2.8829040
external PRESSURE = -11.8755510 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.499E+02 -.129E+02 -.773E+02 0.534E+02 0.141E+02 0.796E+02 -.351E+01 -.115E+01 -.228E+01 -.122E-03 -.692E-03 0.400E-03
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-----------------------------------------------------------------------------------------------
0.107E+02 0.383E+01 0.596E+02 -.858E-12 -.249E-13 -.195E-12 -.107E+02 -.384E+01 -.595E+02 -.116E-01 -.188E-01 -.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61681 5.98022 11.94294 -0.007460 -0.010441 0.004078
0.30589 6.68353 12.54825 -0.001254 0.003329 0.003419
0.39651 7.95562 11.96421 -0.002002 0.002381 0.000843
12.79067 8.06661 10.92806 0.002752 0.007911 -0.004795
1.31788 8.90152 12.40056 -0.009066 -0.005206 -0.011109
2.12212 8.49133 13.45762 0.000559 -0.007430 0.002220
2.04199 7.21166 0.48805 0.003095 -0.000184 0.004521
1.13817 6.25610 0.03986 -0.009559 -0.006709 -0.011843
2.88346 7.18725 1.71177 0.000127 -0.002313 -0.001322
3.01265 9.32457 0.76229 0.003461 -0.004872 -0.002952
3.64726 9.08764 3.13509 0.002859 -0.000627 0.000628
4.58727 10.10652 3.27477 0.013331 0.009641 -0.003290
4.67972 10.81782 4.47260 0.012923 0.016585 0.001699
3.82663 10.48865 5.52379 0.000598 0.002805 0.005232
2.89038 9.45539 5.39174 -0.012131 -0.001119 0.021252
2.80064 8.75631 4.20227 -0.002620 -0.004582 -0.007552
4.47712 12.28401 7.05105 0.012673 0.013040 0.016640
5.86534 12.38533 7.08849 0.004971 0.007131 -0.007498
6.44453 0.03972 7.67283 0.005572 0.005344 0.007596
5.63199 1.04263 8.20348 0.006434 -0.003409 -0.006891
4.23983 0.94851 8.12255 0.005075 0.011722 0.013529
3.66757 13.30132 7.54372 -0.002758 0.010989 -0.009503
7.16921 2.05961 9.92022 -0.000110 0.011383 0.001362
7.29385 3.43248 10.48340 -0.005973 -0.000555 -0.003173
6.34912 4.25095 9.85613 -0.002699 -0.007581 -0.010652
5.66844 3.45334 8.81354 0.007697 0.005023 0.005193
6.15489 5.58690 10.19319 0.009521 -0.004869 -0.005055
7.02486 6.06946 11.16263 0.005586 -0.001922 0.007622
7.99083 5.25886 11.76465 0.003462 0.008964 0.002796
8.14939 3.90957 11.47040 -0.007983 -0.000715 -0.011387
8.84847 6.11231 12.61430 -0.006267 -0.000176 0.000772
7.22772 7.46473 11.63519 -0.005235 -0.003776 0.001370
9.28025 8.56836 12.60580 0.010310 0.003626 -0.001043
10.26267 8.51150 0.06228 0.013106 0.005867 0.007838
11.25448 9.48230 0.10910 -0.009888 -0.000190 -0.003113
11.24381 10.53416 12.73442 0.007015 -0.008078 -0.007674
10.22905 10.63536 11.78316 -0.007910 -0.003464 0.004120
9.24937 9.65061 11.71208 0.003720 0.006761 -0.003201
12.58985 11.97357 0.46206 0.003224 0.012318 -0.002453
0.45678 12.10368 0.84395 0.005231 -0.011105 -0.009558
0.76993 12.50116 2.14907 -0.002334 0.009070 0.016359
13.20628 12.80401 3.03567 -0.005558 0.002610 0.002850
11.87430 12.78227 2.59897 0.004974 0.000419 0.008205
11.56044 12.35367 1.32541 0.001927 -0.008556 -0.009753
12.54529 12.32574 5.32837 -0.002247 0.001143 -0.009135
12.60207 13.03731 6.61024 0.000580 -0.004516 -0.010173
0.19139 0.47982 6.54757 -0.002118 -0.000842 -0.001006
0.67617 0.53130 5.12362 -0.000534 -0.006270 -0.003125
0.61450 1.16525 7.68333 0.002374 0.004519 -0.004959
13.31346 0.96342 8.83118 -0.003161 -0.003808 -0.000195
12.14561 0.20580 8.80440 -0.001934 -0.003311 0.009499
11.77638 12.89778 7.71412 0.002558 0.001042 -0.008286
11.45065 0.31118 10.09914 0.000411 0.010253 0.010249
0.04465 1.48766 10.24586 0.001216 0.003323 0.008651
11.91482 1.47427 12.25921 -0.014453 -0.005987 -0.012021
10.56372 1.48948 12.65342 0.012841 -0.002445 0.013093
10.19564 1.93644 0.38340 -0.007758 0.013755 0.002468
11.16518 2.40171 1.27282 0.015997 -0.003363 0.000268
12.51186 2.36138 0.90338 -0.004571 0.006458 -0.002450
12.88781 1.88993 13.18693 -0.005176 -0.007473 0.001024
9.77173 3.39361 3.04105 -0.009076 0.010028 0.001245
8.81316 4.03817 2.25132 0.002630 -0.007913 0.017113
7.75270 4.71691 2.85871 -0.008235 -0.003466 -0.015503
7.63787 4.75553 4.24667 0.012818 -0.011533 -0.009700
8.59198 4.09369 5.03291 -0.015562 0.007404 -0.007789
9.64716 3.41296 4.43870 -0.013262 0.006119 0.010830
5.40755 5.37075 5.42680 -0.005923 -0.006428 -0.011536
5.12997 6.50992 6.37582 0.005860 0.003973 -0.004412
6.23794 7.36581 6.36719 0.000169 0.002921 -0.003732
7.18365 6.87928 5.33990 -0.008698 -0.000505 -0.002672
6.38031 8.44770 7.23272 -0.000664 0.001054 -0.001481
5.30944 8.65386 8.09027 -0.006263 -0.002088 0.007685
4.15779 7.86487 8.05275 -0.010181 0.003902 0.003952
4.03628 6.76041 7.20544 -0.005585 0.007602 0.007997
3.15674 8.48490 8.96941 -0.020903 -0.011090 -0.002067
5.10959 9.75397 9.06356 0.002179 0.008261 0.004541
3.04878 10.77550 10.04531 0.006779 -0.012660 -0.008194
1.68459 10.93062 9.77597 -0.003632 -0.001628 0.005794
1.01679 12.09964 10.13230 0.003165 -0.001147 0.002273
1.72265 13.17721 10.67548 -0.004905 0.006103 0.001229
3.05331 12.97915 11.05951 -0.000491 -0.002545 0.002532
3.70945 11.78244 10.77112 -0.004228 -0.004563 -0.000573
1.51109 3.62376 10.07522 0.054697 0.006055 0.032132
0.10554 3.06377 10.24649 -0.007861 -0.017698 0.020786
12.57513 3.59650 9.26652 -0.017095 -0.010996 0.022177
12.96815 4.30481 8.18259 0.004661 0.015102 -0.016816
0.90528 4.52045 7.89202 -0.002486 0.024372 -0.041266
1.86779 4.16719 8.77360 0.006331 -0.008304 -0.000879
11.08490 5.87886 7.97872 -0.002473 -0.011108 -0.001089
10.87348 7.00023 7.05806 0.001434 0.003812 0.003630
11.51252 6.70810 5.84372 -0.006160 0.007468 -0.001769
12.29577 5.46128 6.03231 0.019543 -0.017787 -0.007717
11.38459 7.52920 4.72554 -0.012234 0.008940 0.010626
10.62763 8.67747 4.93950 -0.002708 0.005652 -0.005558
10.10741 9.01483 6.19122 0.006847 -0.005577 -0.008314
10.19007 8.18362 7.29684 -0.001875 0.003962 -0.012275
9.32881 10.26167 6.06158 -0.014657 0.017090 0.035108
10.09296 9.65825 3.95752 0.001105 -0.018016 0.017894
8.61067 11.69017 4.17504 -0.002972 0.003609 -0.007299
7.82221 11.58052 3.02570 -0.007168 -0.008879 -0.019601
7.03660 12.65499 2.60691 0.012584 0.006076 0.013482
7.04195 0.37292 3.35119 0.005856 -0.014656 0.001820
7.87300 0.49470 4.47059 0.006865 -0.011131 -0.008974
8.65801 12.90185 4.87700 0.005219 -0.008009 0.001578
5.59316 1.73106 1.95304 0.001611 0.008002 -0.002668
4.41010 2.46615 2.06830 -0.001070 -0.007391 0.004664
3.75608 2.87204 0.90854 -0.007193 0.009632 -0.024788
4.26338 2.54179 13.18618 0.008008 -0.000138 -0.012436
5.44466 1.80548 13.09549 -0.010040 0.007098 -0.005621
6.12870 1.40690 0.70484 -0.002835 -0.011838 0.003388
12.07963 6.86989 11.02226 0.005468 -0.016569 0.011686
3.38529 8.50537 1.86364 -0.003120 0.012965 0.017694
6.19037 2.15028 8.89604 0.004043 -0.000048 0.010317
8.42051 7.45101 12.40200 -0.004078 -0.006933 -0.004520
13.38183 13.01908 4.43465 -0.000813 0.001888 0.002206
12.27514 1.05573 10.94352 -0.010592 0.000257 -0.015588
6.71727 5.62830 4.91571 -0.018938 0.004870 0.014794
3.75451 9.65518 9.50380 -0.001725 -0.002843 0.000412
12.04694 5.03807 7.38267 0.006113 -0.003594 0.001394
9.30108 10.57094 4.69773 0.023345 -0.030687 0.020539
3.79724 11.11139 6.74668 -0.015508 -0.025786 -0.009574
12.19587 4.85601 12.18592 0.008057 0.020887 -0.007197
12.54681 8.97064 10.14108 0.005771 -0.011422 0.012554
3.07623 6.26136 2.48494 -0.001243 -0.000569 0.003168
3.32448 10.49571 0.61607 0.004517 0.009485 0.000655
12.27319 11.47748 12.74261 0.011052 0.009325 -0.008244
7.73579 1.04093 10.27626 -0.003816 -0.001530 0.003756
4.82513 3.83084 8.01130 0.001764 0.006434 -0.002317
9.76439 5.74905 13.33477 0.000819 0.008892 0.005261
6.52821 8.43996 11.40527 0.002159 0.001308 0.001606
10.91676 2.78228 2.58357 0.023481 -0.012619 0.002652
11.93027 11.29617 5.08480 -0.005874 -0.005632 0.001277
1.51348 1.26009 4.62392 -0.000034 0.001097 0.002087
10.34159 13.31686 10.34951 -0.000409 -0.000316 -0.004581
2.29259 3.68080 11.03245 -0.043371 -0.009219 -0.045275
1.22401 0.99542 10.88720 -0.000387 0.005586 -0.004584
4.70983 4.42103 5.13743 -0.000163 0.002609 -0.002191
8.17980 7.43968 4.90378 0.000333 0.000954 -0.001386
2.02161 8.07825 9.19118 0.021735 0.004244 -0.005698
5.91868 10.59911 9.39897 -0.005961 -0.007637 -0.007785
6.22618 1.45100 3.15061 -0.007586 0.018386 0.013973
10.53792 5.67796 9.06189 0.001888 0.007547 0.004288
13.03804 4.88947 5.25290 -0.019228 0.014081 0.007067
8.77388 10.88211 6.96603 0.014778 -0.015478 -0.025701
10.23585 9.67135 2.75002 -0.001447 0.011473 -0.018414
1.36362 9.90654 11.98566 0.001157 -0.008691 0.004715
1.03862 5.27183 0.49900 0.003990 0.011690 0.002867
5.22427 10.37221 2.43381 -0.000855 0.001337 0.001399
5.39486 11.63327 4.56762 -0.002550 -0.006772 -0.003698
2.21431 9.24039 6.22033 0.005622 0.006346 -0.011494
2.05552 7.97001 4.08802 -0.015207 -0.007538 0.003674
6.51050 11.58257 6.73866 -0.003401 -0.000424 0.000643
7.52794 0.09757 7.76579 0.000317 -0.004689 0.001307
3.61615 1.72805 8.55406 -0.005118 -0.004168 0.000593
2.59018 13.15805 7.53242 -0.000118 -0.002383 0.002099
5.40549 6.20909 9.70658 0.002082 0.004979 -0.002692
8.91782 3.29757 11.94234 0.001301 0.003323 0.008935
10.26786 7.70498 0.78744 0.000426 0.000220 0.001299
12.01371 9.43806 0.88832 0.001346 0.004379 -0.000560
10.19820 11.48266 11.10123 0.011221 0.002974 -0.007081
8.46274 9.73621 10.96364 0.003270 0.002968 -0.009488
1.25609 11.84161 0.15105 0.007968 -0.000452 -0.001152
1.80992 12.53291 2.47459 0.012143 -0.001817 -0.004605
11.07397 13.07616 3.27741 -0.001311 0.004259 0.001511
10.52243 12.28589 1.00248 0.004201 0.003983 0.001391
1.48281 1.82216 7.65341 -0.007005 -0.009253 0.003309
10.90942 12.23465 7.74389 0.009842 0.007418 -0.002685
9.79819 1.11718 11.97587 -0.011616 -0.004940 -0.012759
9.14682 1.90140 0.67640 -0.006814 -0.004734 -0.004859
13.26874 2.67805 1.62249 0.005081 -0.001467 0.005056
0.47547 1.84565 12.93550 0.012408 0.003698 0.002544
8.93053 4.07665 1.17205 -0.002145 0.002252 -0.012944
7.02713 5.25057 2.24340 -0.007552 0.007025 -0.003819
8.51241 4.13680 6.12156 0.005328 -0.000796 0.000157
10.40369 2.90859 5.04129 0.010006 -0.003003 -0.000775
7.25211 9.10139 7.24293 0.002821 -0.000632 -0.004754
3.14387 6.13919 7.18751 -0.010853 -0.003114 0.001285
1.10860 10.13035 9.31800 0.002947 0.004279 0.001905
13.41793 12.12527 9.97236 -0.000790 0.000689 0.000282
3.58412 0.30947 11.57530 -0.006472 -0.005053 -0.003342
4.75031 11.66220 11.05959 -0.008345 -0.001343 -0.001052
13.25767 3.36797 11.25971 0.005712 -0.005686 -0.015213
11.51848 3.43841 9.48082 0.018499 -0.000060 -0.000669
1.17238 5.00093 6.94920 -0.010523 -0.023354 0.027531
2.92051 4.37525 8.58428 -0.008522 -0.005155 -0.000198
11.81333 7.27504 3.75508 -0.007581 0.002503 0.015238
9.74300 8.43181 8.26016 0.001408 -0.000485 -0.010910
7.79850 10.64219 2.47179 0.003287 -0.000028 0.010947
6.38730 12.54201 1.74064 -0.006478 -0.004651 -0.010754
7.86055 1.43135 5.02288 -0.001514 0.021079 0.009588
9.28369 12.99416 5.76195 0.003776 0.003233 0.013555
4.03531 2.72212 3.06008 0.002687 0.006000 0.011022
2.84179 3.46110 0.99236 -0.012500 0.005324 0.012241
5.85238 1.52408 12.12427 -0.005589 -0.005189 0.001164
7.06208 0.85303 0.62010 0.017364 -0.006478 -0.004858
11.30030 6.61423 10.40692 0.004839 -0.001199 -0.000271
3.73670 2.86312 12.28909 -0.004565 -0.006472 0.022069
-----------------------------------------------------------------------------------
total drift: -0.017200 -0.033082 0.057591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6304911343 eV
energy without entropy= -1428.6790382829 energy(sigma->0) = -1428.64667352
d Force = 0.8946463E-04[-0.168E-04, 0.196E-03] d Energy = 0.1008365E-03-0.114E-04
d Force =-0.2342213E-01[-0.234E-01,-0.234E-01] d Ewald =-0.2342166E-01-0.472E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2261729E-03 (-0.1390299E-01)
number of electron 692.0000057 magnetization
augmentation part 29.5112320 magnetization
free energy = -0.142863071778E+04 energy without entropy= -0.142867923272E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2355131E-03 (-0.2939513E-03)
number of electron 692.0000057 magnetization
augmentation part 29.5113007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9585
0.9585
free energy = -0.142863095329E+04 energy without entropy= -0.142867949775E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1716545E-04 (-0.7159297E-05)
number of electron 692.0000057 magnetization
augmentation part 29.5112767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
0.9773 2.0051
free energy = -0.142863093613E+04 energy without entropy= -0.142867947455E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6347254E-06 (-0.3499591E-05)
number of electron 692.0000057 magnetization
augmentation part 29.5112767 magnetization
free energy = -0.142863093549E+04 energy without entropy= -0.142867945234E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1539 2 -55.2474 3 -55.2661 4 -57.1755 5 -55.1129
6 -55.3160 7 -55.3316 8 -55.2159 9 -57.2549 10 -57.2763
11 -55.3666 12 -54.4485 13 -54.3300 14 -55.8804 15 -54.3827
16 -54.4984 17 -55.6882 18 -54.2648 19 -54.3661 20 -55.4062
21 -54.4201 22 -54.2584 23 -57.4286 24 -55.5380 25 -55.5339
26 -57.4699 27 -55.4379 28 -55.5436 29 -55.5090 30 -55.3569
31 -57.4042 32 -57.4504 33 -55.3218 34 -54.1315 35 -54.0823
36 -55.4454 37 -53.8921 38 -54.1516 39 -55.5846 40 -54.1495
41 -54.3204 42 -55.2682 43 -54.2820 44 -54.1413 45 -57.3187
46 -55.3463 47 -55.4265 48 -57.3113 49 -55.2940 50 -55.4979
51 -55.2674 52 -55.2142 53 -56.9544 54 -57.5106 55 -55.3805
56 -54.2124 57 -54.3031 58 -55.7114 59 -54.1845 60 -54.2823
61 -55.9915 62 -54.3987 63 -54.5691 64 -55.4121 65 -54.6732
66 -54.5143 67 -57.2308 68 -55.4012 69 -55.4009 70 -57.2917
71 -55.2409 72 -55.3435 73 -55.3944 74 -55.3231 75 -57.3322
76 -57.1750 77 -55.3191 78 -54.1841 79 -54.2384 80 -55.7621
81 -54.1499 82 -54.1986 83 -56.4667 84 -55.0539 85 -55.0435
86 -56.0593 87 -55.1959 88 -54.6341 89 -57.8840 90 -55.6144
91 -55.6212 92 -57.7321 93 -55.4284 94 -55.4550 95 -55.4376
96 -55.4161 97 -57.3607 98 -57.3069 99 -55.4598 100 -54.5548
101 -54.4405 102 -55.8787 103 -54.3240 104 -54.5303 105 -55.4756
106 -53.8032 107 -53.8647 108 -53.6618 109 -53.9887 110 -54.0598
111 -70.2757 112 -70.6345 113 -70.9093 114 -70.8768 115 -70.7004
116 -70.5758 117 -70.6075 118 -70.7000 119 -71.2021 120 -70.8104
121 -77.2720 122 -75.8455 123 -75.8198 124 -75.9562 125 -76.0120
126 -76.8730 127 -76.1025 128 -76.1906 129 -76.1444 130 -76.1534
131 -77.3079 132 -76.0980 133 -75.9463 134 -75.5366 135 -75.7657
136 -77.1961 137 -75.8613 138 -76.0270 139 -76.0143 140 -75.8837
141 -77.1506 142 -76.7037 143 -76.4554 144 -76.0742 145 -75.9988
146 -37.9646 147 -38.1254 148 -37.6334 149 -37.6404 150 -37.7635
151 -37.7783 152 -37.4802 153 -37.5209 154 -37.7612 155 -37.6597
156 -38.4126 157 -38.2220 158 -37.2897 159 -37.4155 160 -36.9738
161 -37.2939 162 -37.3420 163 -37.4363 164 -37.5838 165 -37.4503
166 -38.2975 167 -38.1268 168 -37.2506 169 -37.7299 170 -37.4200
171 -37.4487 172 -37.6402 173 -37.7303 174 -38.0394 175 -37.8679
176 -38.1830 177 -38.2726 178 -37.2780 179 -37.6882 180 -37.3834
181 -37.2095 182 -37.8904 183 -38.1185 184 -38.1918 185 -37.7549
186 -38.3384 187 -38.3733 188 -37.7099 189 -37.7584 190 -37.6136
191 -37.8249 192 -36.8987 193 -37.0643 194 -37.3390 195 -37.5884
196 -39.8463 197 -36.8114
E-fermi : -0.4021 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9968 2.00000
2 -22.6749 2.00000
3 -22.6702 2.00000
4 -22.6264 2.00000
5 -22.6209 2.00000
6 -22.5794 2.00000
7 -22.5749 2.00000
8 -22.5408 2.00000
9 -22.4719 2.00000
10 -22.4482 2.00000
11 -22.4091 2.00000
12 -22.4039 2.00000
13 -22.3503 2.00000
14 -22.2974 2.00000
15 -22.2265 2.00000
16 -22.1020 2.00000
17 -22.0846 2.00000
18 -21.9857 2.00000
19 -21.9348 2.00000
20 -21.9051 2.00000
21 -21.8799 2.00000
22 -21.8676 2.00000
23 -21.7992 2.00000
24 -21.7420 2.00000
25 -21.4958 2.00000
26 -20.2853 2.00000
27 -19.9531 2.00000
28 -19.8897 2.00000
29 -19.8797 2.00000
30 -19.7757 2.00000
31 -19.7423 2.00000
32 -19.7359 2.00000
33 -19.6994 2.00000
34 -19.6527 2.00000
35 -19.3842 2.00000
36 -18.1687 2.00000
37 -18.1042 2.00000
38 -17.9777 2.00000
39 -17.9349 2.00000
40 -17.7576 2.00000
41 -17.2882 2.00000
42 -17.1355 2.00000
43 -17.1201 2.00000
44 -16.9814 2.00000
45 -16.9090 2.00000
46 -16.8505 2.00000
47 -16.7677 2.00000
48 -16.6908 2.00000
49 -16.5936 2.00000
50 -16.4115 2.00000
51 -16.0263 2.00000
52 -15.9571 2.00000
53 -15.8627 2.00000
54 -15.7558 2.00000
55 -15.6274 2.00000
56 -15.3671 2.00000
57 -15.2803 2.00000
58 -15.2544 2.00000
59 -15.0718 2.00000
60 -15.0144 2.00000
61 -14.9960 2.00000
62 -14.7881 2.00000
63 -14.7577 2.00000
64 -14.7272 2.00000
65 -14.4266 2.00000
66 -14.3427 2.00000
67 -14.2921 2.00000
68 -14.2260 2.00000
69 -14.2004 2.00000
70 -14.1800 2.00000
71 -14.0915 2.00000
72 -14.0302 2.00000
73 -13.9921 2.00000
74 -13.9756 2.00000
75 -13.9304 2.00000
76 -13.8707 2.00000
77 -13.7154 2.00000
78 -13.6522 2.00000
79 -13.4938 2.00000
80 -13.3879 2.00000
81 -13.0466 2.00000
82 -12.9244 2.00000
83 -12.8900 2.00000
84 -12.7869 2.00000
85 -12.6651 2.00000
86 -12.5706 2.00000
87 -12.5525 2.00000
88 -12.5092 2.00000
89 -12.4497 2.00000
90 -12.2889 2.00000
91 -12.1742 2.00000
92 -12.0056 2.00000
93 -11.9691 2.00000
94 -11.7495 2.00000
95 -11.7045 2.00000
96 -11.6256 2.00000
97 -11.4695 2.00000
98 -11.4552 2.00000
99 -11.3297 2.00000
100 -11.2098 2.00000
101 -11.1705 2.00000
102 -11.0738 2.00000
103 -11.0466 2.00000
104 -10.9961 2.00000
105 -10.9817 2.00000
106 -10.9006 2.00000
107 -10.8366 2.00000
108 -10.6939 2.00000
109 -10.6565 2.00000
110 -10.5723 2.00000
111 -10.5507 2.00000
112 -10.5330 2.00000
113 -10.4231 2.00000
114 -10.3797 2.00000
115 -10.3410 2.00000
116 -10.2730 2.00000
117 -10.2678 2.00000
118 -10.2064 2.00000
119 -10.1877 2.00000
120 -10.1098 2.00000
121 -10.0581 2.00000
122 -10.0074 2.00000
123 -9.9219 2.00000
124 -9.8023 2.00000
125 -9.7125 2.00000
126 -9.5765 2.00000
127 -9.4766 2.00000
128 -9.4190 2.00000
129 -9.3290 2.00000
130 -9.2187 2.00000
131 -9.1757 2.00000
132 -9.1185 2.00000
133 -9.1017 2.00000
134 -9.0452 2.00000
135 -8.9518 2.00000
136 -8.8648 2.00000
137 -8.8198 2.00000
138 -8.8026 2.00000
139 -8.7891 2.00000
140 -8.7130 2.00000
141 -8.7030 2.00000
142 -8.4665 2.00000
143 -8.4022 2.00000
144 -8.3544 2.00000
145 -8.2856 2.00000
146 -8.1446 2.00000
147 -8.1073 2.00000
148 -8.0782 2.00000
149 -8.0164 2.00000
150 -7.9035 2.00000
151 -7.8673 2.00000
152 -7.8488 2.00000
153 -7.8006 2.00000
154 -7.7847 2.00000
155 -7.7130 2.00000
156 -7.6731 2.00000
157 -7.6275 2.00000
158 -7.5762 2.00000
159 -7.5315 2.00000
160 -7.4273 2.00000
161 -7.3947 2.00000
162 -7.3455 2.00000
163 -7.3010 2.00000
164 -7.2172 2.00000
165 -7.1935 2.00000
166 -7.1584 2.00000
167 -7.1435 2.00000
168 -7.1228 2.00000
169 -7.1197 2.00000
170 -7.1054 2.00000
171 -7.0542 2.00000
172 -7.0320 2.00000
173 -7.0201 2.00000
174 -7.0043 2.00000
175 -6.9638 2.00000
176 -6.9360 2.00000
177 -6.9127 2.00000
178 -6.8899 2.00000
179 -6.8549 2.00000
180 -6.8245 2.00000
181 -6.8162 2.00000
182 -6.7988 2.00000
183 -6.7494 2.00000
184 -6.7418 2.00000
185 -6.6913 2.00000
186 -6.6852 2.00000
187 -6.6616 2.00000
188 -6.6372 2.00000
189 -6.5907 2.00000
190 -6.5712 2.00000
191 -6.5245 2.00000
192 -6.4812 2.00000
193 -6.4627 2.00000
194 -6.4411 2.00000
195 -6.3975 2.00000
196 -6.3853 2.00000
197 -6.3791 2.00000
198 -6.3589 2.00000
199 -6.3374 2.00000
200 -6.2947 2.00000
201 -6.2713 2.00000
202 -6.2262 2.00000
203 -6.1957 2.00000
204 -6.1795 2.00000
205 -6.1459 2.00000
206 -6.1250 2.00000
207 -6.1075 2.00000
208 -6.1031 2.00000
209 -6.0527 2.00000
210 -6.0247 2.00000
211 -6.0041 2.00000
212 -5.9952 2.00000
213 -5.9530 2.00000
214 -5.9432 2.00000
215 -5.9186 2.00000
216 -5.9093 2.00000
217 -5.8912 2.00000
218 -5.8696 2.00000
219 -5.8520 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3815.32634 118.89603 -2868.11440 -158.96904 2274.28185 1152.28415
Hartree 6022.95428 9692.72896 6578.61163 -294.80037 1164.77610 225.32308
E(xc) -2772.75998 -2774.49879 -2771.95331 1.04932 5.79637 4.96069
Local -10842.10153-18534.20932-12394.14987 481.64139 -3367.33936 -1296.60032
n-local -1259.77795 -1258.79548 -1258.23043 -8.24681 0.18983 -5.26029
augment 137.11612 139.32972 140.84748 -0.37634 2.26641 0.21870
Kinetic 11614.24045 11704.65339 11658.54378 -18.29241 -81.29178 -76.51780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8405660 -16.0811139 -18.6307301 2.0057398 -1.3205827 4.4082031
in kB -12.9397025 -10.4878475 -12.1506667 1.3081117 -0.8612631 2.8749602
external PRESSURE = -11.8594056 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.732E+02 0.110E+02 -.726E+00 -.789E+02 -.118E+02 0.191E+01 0.572E+01 0.753E+00 -.118E+01 -.269E-03 -.103E-04 -.793E-05
-.335E+02 -.271E+02 0.655E+02 0.350E+02 0.296E+02 -.706E+02 -.149E+01 -.249E+01 0.515E+01 0.227E-03 -.835E-04 0.118E-03
-.410E+02 -.183E+02 0.148E+02 0.468E+02 0.193E+02 -.159E+02 -.576E+01 -.107E+01 0.104E+01 -.452E-03 -.161E-03 -.551E-04
-.405E+02 0.220E+02 0.638E+02 0.428E+02 -.233E+02 -.691E+02 -.230E+01 0.138E+01 0.525E+01 0.211E-03 -.330E-04 -.884E-05
0.239E+02 -.182E+02 -.571E+02 -.262E+02 0.196E+02 0.623E+02 0.238E+01 -.139E+01 -.522E+01 0.117E-03 0.129E-03 -.139E-03
0.228E+02 0.500E+02 0.554E+02 -.229E+02 -.550E+02 -.584E+02 0.661E-01 0.503E+01 0.300E+01 -.368E-03 -.239E-03 -.648E-04
0.378E+02 0.217E+02 0.619E+02 -.413E+02 -.224E+02 -.665E+02 0.350E+01 0.619E+00 0.466E+01 -.262E-03 -.184E-03 -.552E-04
-.303E+00 -.464E+02 -.374E+02 0.202E+00 0.515E+02 0.404E+02 0.996E-01 -.508E+01 -.295E+01 -.183E-03 0.243E-04 0.152E-03
-.274E+02 -.342E+02 -.468E+02 0.308E+02 0.347E+02 0.516E+02 -.332E+01 -.483E+00 -.480E+01 -.145E-03 -.429E-04 0.283E-03
0.379E+02 -.162E+02 -.444E+02 -.400E+02 0.176E+02 0.497E+02 0.202E+01 -.141E+01 -.536E+01 0.361E-04 0.175E-03 0.789E-04
0.443E+02 -.298E+02 -.176E+02 -.491E+02 0.329E+02 0.181E+02 0.481E+01 -.313E+01 -.469E+00 -.998E-04 0.183E-03 -.752E-04
-.137E+02 0.260E+02 0.251E+02 0.158E+02 -.275E+02 -.302E+02 -.216E+01 0.153E+01 0.509E+01 0.101E-03 -.590E-04 -.254E-03
-.395E+02 0.365E+02 0.211E+02 0.445E+02 -.394E+02 -.217E+02 -.493E+01 0.295E+01 0.511E+00 0.796E-04 -.729E-04 -.172E-04
0.554E+02 0.295E+01 0.317E+02 -.609E+02 -.481E+01 -.360E+02 0.554E+01 0.186E+01 0.435E+01 0.121E-06 -.737E-04 -.995E-04
0.102E+02 -.183E+02 0.168E+02 -.132E+02 0.201E+02 -.216E+02 0.294E+01 -.180E+01 0.484E+01 -.611E-04 -.761E-04 -.155E-03
-----------------------------------------------------------------------------------------------
0.108E+02 0.383E+01 0.597E+02 0.114E-11 0.611E-12 0.792E-12 -.108E+02 -.384E+01 -.596E+02 -.186E-01 -.144E-01 -.339E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61698 5.97993 11.94324 -0.002037 -0.001783 0.004205
0.30598 6.68348 12.54867 -0.004629 0.002076 0.000262
0.39657 7.95547 11.96445 -0.001648 0.001182 0.000905
12.79088 8.06634 10.92822 0.000677 -0.002658 0.000114
1.31791 8.90142 12.40061 -0.006160 -0.009091 -0.006088
2.12208 8.49135 13.45782 0.005042 -0.009457 0.007520
2.04188 7.21166 0.48851 0.006883 0.007261 0.004808
1.13809 6.25607 0.04032 -0.005461 -0.002607 -0.009661
2.88351 7.18755 1.71231 -0.005398 -0.003059 -0.006510
3.01294 9.32466 0.76248 -0.000898 -0.001873 -0.008117
3.64713 9.08804 3.13533 0.006066 0.003855 0.004516
4.58739 10.10686 3.27489 0.004585 0.005032 0.006416
4.67982 10.81811 4.47285 0.005424 0.007490 -0.001477
3.82652 10.48899 5.52399 0.000759 0.000884 0.003882
2.89003 9.45584 5.39205 -0.004388 0.001173 0.011309
2.80032 8.75689 4.20243 -0.003259 -0.005273 -0.004532
4.47731 12.28431 7.05136 0.010266 0.011992 0.013244
5.86554 12.38566 7.08859 0.005233 0.005425 -0.005046
6.44477 0.03998 7.67316 0.000743 0.002096 0.003294
5.63219 1.04288 8.20362 0.008009 -0.000692 -0.002568
4.24007 0.94889 8.12293 0.005615 0.006183 0.007662
3.66777 13.30176 7.54383 -0.005963 0.009755 -0.006486
7.16910 2.05978 9.92079 -0.000372 0.005016 0.001488
7.29378 3.43266 10.48378 -0.002631 -0.002846 -0.002419
6.34945 4.25115 9.85605 -0.002157 -0.003888 -0.008800
5.66897 3.45362 8.81353 0.002863 0.002001 0.000845
6.15552 5.58718 10.19275 0.009024 -0.001041 -0.001354
7.02531 6.06976 11.16247 0.002387 -0.004158 0.002863
7.99098 5.25905 11.76480 0.003255 0.012231 0.004103
8.14928 3.90966 11.47082 -0.008735 0.001441 -0.010648
8.84860 6.11266 12.61438 -0.004436 0.000105 0.000491
7.22819 7.46510 11.63466 -0.001617 -0.002238 0.003278
9.28073 8.56866 12.60558 0.005412 0.001636 -0.002115
10.26270 8.51184 0.06237 0.014345 0.008613 0.007060
11.25454 9.48259 0.10923 -0.006148 0.001200 -0.004225
11.24443 10.53418 12.73418 0.004401 -0.004738 -0.008462
10.22966 10.63529 11.78266 0.001903 0.001495 0.005837
9.25008 9.65060 11.71156 0.001935 0.007652 -0.002948
12.59046 11.97372 0.46194 0.010443 0.008314 -0.005212
0.45743 12.10349 0.84380 0.001083 -0.001855 0.011758
0.77047 12.50121 2.14930 -0.012682 0.004320 0.002383
13.20659 12.80410 3.03572 -0.000530 0.001782 -0.002707
11.87470 12.78244 2.59866 0.002762 0.001837 0.015567
11.56107 12.35377 1.32507 -0.004253 -0.005321 -0.006113
12.54526 12.32578 5.32811 -0.004365 -0.002018 -0.003662
12.60191 13.03725 6.61004 -0.000022 -0.003142 -0.007365
0.19136 0.47965 6.54746 -0.001708 0.000697 0.004482
0.67634 0.53110 5.12371 0.000874 -0.003816 -0.002826
0.61456 1.16500 7.68330 -0.003101 0.000546 -0.000693
13.31337 0.96317 8.83121 -0.001935 -0.002512 -0.005136
12.14537 0.20561 8.80428 0.002670 0.002940 0.015015
11.77617 12.89777 7.71396 0.002697 -0.001075 -0.010326
11.45041 0.31140 10.09918 -0.001849 0.002920 -0.004192
0.04456 1.48753 10.24603 0.000246 -0.001779 -0.001548
11.91456 1.47433 12.25892 -0.011519 -0.004942 -0.005097
10.56349 1.48966 12.65323 0.008558 -0.001514 0.010621
10.19539 1.93683 0.38321 0.001769 0.012085 0.001750
11.16524 2.40182 1.27256 0.006146 -0.000826 0.005815
12.51186 2.36148 0.90321 -0.007120 0.004096 -0.002702
12.88763 1.88984 13.18685 -0.007737 -0.008348 -0.005462
9.77145 3.39385 3.04095 -0.004176 0.006882 0.005013
8.81278 4.03812 2.25110 0.003946 -0.007321 0.011980
7.75222 4.71673 2.85836 -0.009628 -0.001794 -0.013107
7.63752 4.75552 4.24639 0.006424 -0.008500 -0.018905
8.59148 4.09400 5.03267 -0.010764 0.003953 -0.002644
9.64675 3.41332 4.43880 -0.009735 0.004597 -0.004359
5.40713 5.37058 5.42634 -0.000992 0.001785 -0.005814
5.12964 6.50988 6.37552 0.005468 0.002609 -0.005324
6.23767 7.36576 6.36686 -0.004333 0.000057 -0.003556
7.18332 6.87916 5.33967 -0.005034 -0.001579 -0.003946
6.37991 8.44765 7.23237 -0.001074 -0.000702 -0.001139
5.30901 8.65371 8.08986 -0.007900 0.001616 0.011403
4.15732 7.86473 8.05244 -0.005173 0.005142 0.003641
4.03592 6.76030 7.20525 -0.003863 0.003209 0.003218
3.15632 8.48457 8.96908 -0.005838 -0.001405 -0.002071
5.10915 9.75400 9.06316 -0.000798 -0.002114 0.000091
3.04854 10.77518 10.04491 0.000756 -0.011360 -0.006978
1.68425 10.93024 9.77568 -0.002116 0.000903 0.006920
1.01651 12.09932 10.13219 -0.000038 -0.002715 0.001449
1.72238 13.17687 10.67545 -0.003193 0.001495 0.000270
3.05313 12.97864 11.05939 -0.006172 0.002660 0.002123
3.70917 11.78204 10.77084 -0.005201 -0.006708 -0.002038
1.51171 3.62315 10.07480 0.031893 0.006279 0.007941
0.10570 3.06346 10.24671 0.000210 -0.016250 0.004118
12.57516 3.59636 9.26687 -0.006194 -0.001867 0.009371
12.96801 4.30463 8.18251 0.009403 0.007395 -0.003855
0.90528 4.52009 7.89147 -0.011078 0.016964 -0.024999
1.86806 4.16669 8.77269 -0.013067 -0.014863 0.012076
11.08495 5.87861 7.97888 -0.008319 -0.000040 0.000054
10.87342 7.00028 7.05831 0.005532 -0.005091 0.000152
11.51231 6.70797 5.84382 -0.005428 0.006632 0.001889
12.29570 5.46095 6.03242 0.003580 -0.003095 -0.000213
11.38439 7.52910 4.72564 -0.010121 0.004736 0.014459
10.62756 8.67734 4.93961 -0.004176 0.004921 0.000110
10.10739 9.01465 6.19142 0.005161 -0.001907 -0.008116
10.19001 8.18364 7.29706 0.001359 -0.000639 -0.012604
9.32870 10.26157 6.06209 -0.001802 0.005284 0.011187
10.09283 9.65790 3.95787 -0.000285 -0.010707 0.005555
8.61062 11.69009 4.17522 0.001105 0.000850 -0.003128
7.82215 11.58063 3.02583 -0.002453 -0.013945 -0.015738
7.03688 12.65517 2.60697 0.005138 0.005588 0.005873
7.04227 0.37303 3.35114 0.007621 -0.003988 0.008893
7.87337 0.49484 4.47071 0.002267 -0.014747 -0.014034
8.65809 12.90178 4.87729 0.002834 -0.006229 -0.001988
5.59336 1.73131 1.95326 -0.000683 0.006399 -0.013957
4.41032 2.46634 2.06873 -0.007221 -0.001525 -0.002548
3.75595 2.87220 0.90877 0.005330 0.001451 -0.009533
4.26300 2.54150 13.18651 -0.000984 0.006802 -0.016589
5.44405 1.80520 13.09546 -0.004403 0.002530 -0.003686
6.12831 1.40674 0.70466 0.006164 -0.014612 0.011954
12.07990 6.86932 11.02255 0.004578 -0.003697 0.004543
3.38533 8.50565 1.86400 -0.003098 0.012198 0.014489
6.19064 2.15046 8.89630 0.003502 0.001807 0.008651
8.42084 7.45147 12.40183 -0.006531 -0.013327 -0.005498
13.38209 13.01911 4.43476 -0.005590 -0.002869 -0.007136
12.27490 1.05571 10.94320 -0.009907 0.005414 -0.001348
6.71691 5.62816 4.91535 -0.021525 0.009654 0.016342
3.75416 9.65495 9.50346 -0.000114 -0.003122 0.000144
12.04679 5.03803 7.38288 0.010796 -0.009531 -0.000385
9.30116 10.57074 4.69807 0.016394 -0.024460 0.016922
3.79726 11.11158 6.74691 -0.011932 -0.019277 -0.007141
12.19619 4.85585 12.18610 0.003740 0.006115 -0.002744
12.54696 8.97017 10.14122 0.003954 -0.006402 0.007881
3.07611 6.26180 2.48562 0.000320 -0.002302 0.004694
3.32481 10.49583 0.61603 0.004102 0.003456 0.001748
12.27400 11.47758 12.74254 0.003633 0.003187 -0.012370
7.73508 1.04082 10.27722 -0.003863 0.002954 0.002709
4.82575 3.83110 8.01113 0.003233 0.005943 -0.000922
9.76458 5.74943 13.33481 -0.000225 0.009109 0.005063
6.52903 8.44043 11.40421 -0.000177 0.001387 0.001757
10.91678 2.78261 2.58347 0.018605 -0.011227 0.001051
11.93019 11.29620 5.08455 -0.003397 -0.002606 -0.000066
1.51375 1.25986 4.62412 0.000427 0.001778 0.001709
10.34125 13.31713 10.34924 -0.001560 0.000376 -0.001346
2.29318 3.67979 11.03149 -0.024368 -0.005879 -0.024432
1.22369 0.99495 10.88729 0.002209 0.007627 -0.001092
4.70950 4.42088 5.13712 -0.004090 -0.002643 -0.004062
8.17973 7.43939 4.90382 -0.002095 -0.000019 -0.000911
2.02142 8.07811 9.19099 0.004626 -0.003058 -0.002523
5.91819 10.59909 9.39842 -0.001615 -0.002441 -0.005523
6.22658 1.45152 3.15061 0.000607 0.008015 0.016058
10.53801 5.67802 9.06215 0.002325 0.005134 0.003262
13.03764 4.88914 5.25309 -0.008312 0.005893 -0.002729
8.77401 10.88205 6.96616 0.003410 -0.004144 -0.006313
10.23558 9.67106 2.75021 -0.002173 0.010404 -0.008672
1.36388 9.90627 11.98570 0.000693 -0.004035 0.002016
1.03866 5.27196 0.49949 0.002806 0.007079 0.004456
5.22425 10.37224 2.43398 0.003471 0.003476 -0.002998
5.39497 11.63319 4.56801 0.002882 -0.000182 -0.002879
2.21412 9.24091 6.22053 0.001858 0.005288 -0.007445
2.05515 7.97059 4.08821 -0.014678 -0.006973 0.002968
6.51068 11.58274 6.73898 -0.004159 0.000883 0.000621
7.52807 0.09784 7.76620 0.003789 -0.004650 0.001446
3.61645 1.72836 8.55440 -0.006893 -0.001447 0.002220
2.59026 13.15836 7.53278 0.004368 -0.001557 0.001553
5.40640 6.20960 9.70590 0.002958 0.003748 -0.002634
8.91744 3.29761 11.94309 0.001626 0.002778 0.008641
10.26760 7.70553 0.78765 0.000319 -0.001313 0.002885
12.01363 9.43834 0.88859 0.000979 0.004831 -0.000566
10.19907 11.48244 11.10039 0.011113 0.000879 -0.004696
8.46363 9.73615 10.96295 0.002719 0.002334 -0.009702
1.25664 11.84159 0.15109 0.013242 -0.002719 -0.005583
1.81028 12.53282 2.47494 0.016492 -0.001477 -0.003362
11.07428 13.07643 3.27721 0.001836 0.002547 -0.003094
10.52305 12.28626 1.00195 0.005763 0.003569 0.001675
1.48301 1.82167 7.65364 -0.006461 -0.008556 0.002281
10.90918 12.23466 7.74384 0.009897 0.007615 -0.003662
9.79780 1.11760 11.97548 -0.008339 -0.003881 -0.009311
9.14668 1.90181 0.67629 -0.009466 -0.004571 -0.004214
13.26856 2.67799 1.62248 0.007542 -0.000827 0.005427
0.47520 1.84554 12.93533 0.014836 0.003104 0.002153
8.93015 4.07659 1.17168 -0.002221 0.001684 -0.007963
7.02647 5.25021 2.24300 -0.006076 0.006070 -0.002676
8.51189 4.13718 6.12126 0.004669 -0.000270 0.002100
10.40329 2.90914 5.04130 0.012480 -0.004787 0.001988
7.25172 9.10120 7.24265 0.004210 0.001166 -0.004414
3.14362 6.13892 7.18739 -0.010552 -0.002763 0.001037
1.10822 10.12994 9.31770 0.003716 0.005923 0.002704
13.41750 12.12489 9.97249 0.003150 0.000914 0.000550
3.58383 0.30895 11.57522 -0.005116 -0.004570 -0.002704
4.74994 11.66165 11.05915 -0.004890 -0.001091 0.000357
13.25830 3.36773 11.25959 0.002744 -0.002072 -0.004140
11.51866 3.43869 9.48122 0.012082 -0.001345 0.001501
1.17199 5.00038 6.94897 -0.006616 -0.016691 0.014501
2.92036 4.37436 8.58340 0.006938 -0.001457 -0.004380
11.81321 7.27469 3.75541 -0.006906 0.002777 0.011026
9.74315 8.43171 8.26042 -0.000308 0.001093 -0.008888
7.79827 10.64221 2.47208 0.003302 0.000347 0.010288
6.38746 12.54211 1.74056 -0.003105 -0.003575 -0.006190
7.86084 1.43153 5.02295 -0.001108 0.020710 0.009646
9.28354 12.99417 5.76235 0.004969 0.002138 0.013866
4.03595 2.72265 3.06074 0.003424 0.004989 0.005960
2.84195 3.46128 0.99302 -0.018259 0.008807 0.010868
5.85140 1.52360 12.12416 -0.005167 -0.005363 0.000735
7.06191 0.85273 0.61986 0.010071 -0.002202 -0.005027
11.30047 6.61396 10.40715 0.005993 -0.002650 0.001040
3.73605 2.86278 12.28952 -0.003773 -0.006988 0.022344
-----------------------------------------------------------------------------------
total drift: -0.017301 -0.030597 0.069326
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6309354940 eV
energy without entropy= -1428.6794523416 energy(sigma->0) = -1428.64710778
d Force = 0.4031231E-03[ 0.291E-03, 0.515E-03] d Energy = 0.4443597E-03-0.412E-04
d Force =-0.4786209E+00[-0.478E+00,-0.479E+00] d Ewald =-0.4786216E+00 0.639E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000444 1 .order -0.000403 -0.000515 -0.000291
(g-gl).g = 0.265E-02 g.g = 0.253E-02 gl.gl = 0.336E-02
g(Force) = 0.253E-02 g(Stress)= 0.000E+00 ortho =-0.116E-03
gamma = 0.78946
trial = 0.21160
opt step = 0.31529 (harmonic = 0.48542) maximal distance =0.00143583
next E = -1428.631012 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.8883270E-04 (-0.3356226E-02)
number of electron 692.0000056 magnetization
augmentation part 29.5114176 magnetization
free energy = -0.142863102496E+04 energy without entropy= -0.142867952911E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.5785913E-04 (-0.7134830E-04)
number of electron 692.0000056 magnetization
augmentation part 29.5114480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9632
0.9632
free energy = -0.142863108282E+04 energy without entropy= -0.142867959784E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.4193760E-05 (-0.1463283E-05)
number of electron 692.0000056 magnetization
augmentation part 29.5114480 magnetization
free energy = -0.142863107863E+04 energy without entropy= -0.142867958920E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1543 2 -55.2475 3 -55.2661 4 -57.1752 5 -55.1127
6 -55.3159 7 -55.3314 8 -55.2161 9 -57.2552 10 -57.2765
11 -55.3669 12 -54.4489 13 -54.3303 14 -55.8806 15 -54.3831
16 -54.4986 17 -55.6883 18 -54.2651 19 -54.3664 20 -55.4062
21 -54.4203 22 -54.2586 23 -57.4285 24 -55.5383 25 -55.5341
26 -57.4698 27 -55.4379 28 -55.5434 29 -55.5090 30 -55.3572
31 -57.4041 32 -57.4503 33 -55.3215 34 -54.1313 35 -54.0821
36 -55.4450 37 -53.8922 38 -54.1514 39 -55.5842 40 -54.1495
41 -54.3205 42 -55.2678 43 -54.2814 44 -54.1404 45 -57.3186
46 -55.3459 47 -55.4261 48 -57.3113 49 -55.2935 50 -55.4973
51 -55.2669 52 -55.2141 53 -56.9546 54 -57.5106 55 -55.3803
56 -54.2125 57 -54.3029 58 -55.7112 59 -54.1842 60 -54.2821
61 -55.9911 62 -54.3990 63 -54.5694 64 -55.4121 65 -54.6728
66 -54.5139 67 -57.2313 68 -55.4012 69 -55.4009 70 -57.2915
71 -55.2405 72 -55.3432 73 -55.3947 74 -55.3235 75 -57.3333
76 -57.1744 77 -55.3190 78 -54.1845 79 -54.2387 80 -55.7622
81 -54.1496 82 -54.1981 83 -56.4674 84 -55.0537 85 -55.0431
86 -56.0592 87 -55.1961 88 -54.6348 89 -57.8842 90 -55.6143
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3815.39135 118.81788 -2867.73684 -158.78282 2274.34798 1152.63633
Hartree 6022.99182 9692.75030 6578.79567 -294.61982 1164.81819 225.57733
E(xc) -2772.76308 -2774.50151 -2771.95375 1.04929 5.79642 4.96150
Local -10842.06140-18534.15301-12394.69798 481.25989 -3367.43928 -1297.20517
n-local -1259.78261 -1258.80020 -1258.24242 -8.24711 0.18874 -5.26231
augment 137.11683 139.33079 140.84960 -0.37635 2.26603 0.21859
Kinetic 11614.26623 11704.67826 11658.53356 -18.29227 -81.29909 -76.52418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8091792 -16.0631044 -18.6377775 1.9908237 -1.3210135 4.4020998
in kB -12.9192326 -10.4761020 -12.1552629 1.2983837 -0.8615441 2.8709797
external PRESSURE = -11.8501992 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.652E+02 0.124E+02 -.885E+01 -.708E+02 -.126E+02 0.104E+02 0.557E+01 0.215E+00 -.154E+01 0.169E-04 -.405E-03 0.122E-03
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-----------------------------------------------------------------------------------------------
0.108E+02 0.381E+01 0.596E+02 0.263E-12 -.696E-12 0.130E-11 -.108E+02 -.385E+01 -.596E+02 -.113E-02 0.268E-02 0.434E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61706 5.97980 11.94338 0.001054 0.001924 0.004905
0.30603 6.68345 12.54888 -0.006753 0.001449 -0.000753
0.39660 7.95540 11.96457 -0.001543 0.001232 0.001078
12.79099 8.06620 10.92830 0.000034 -0.007939 0.002818
1.31793 8.90138 12.40064 -0.004903 -0.011022 -0.003596
2.12205 8.49135 13.45791 0.006843 -0.010235 0.010155
2.04183 7.21166 0.48874 0.007876 0.010650 0.005040
1.13805 6.25606 0.04054 -0.004730 -0.000169 -0.008643
2.88354 7.18770 1.71257 -0.008495 -0.003725 -0.008114
3.01309 9.32470 0.76257 -0.003489 -0.000612 -0.010567
3.64707 9.08823 3.13545 0.007308 0.006022 0.005433
4.58745 10.10702 3.27495 0.000321 0.003085 0.010988
4.67987 10.81825 4.47297 0.003688 0.005038 -0.002511
3.82647 10.48916 5.52408 0.000507 0.000319 0.003538
2.88986 9.45606 5.39220 -0.001548 0.002929 0.006611
2.80016 8.75717 4.20251 -0.003715 -0.004273 -0.003332
4.47739 12.28445 7.05150 0.009225 0.011600 0.011884
5.86564 12.38582 7.08865 0.005433 0.004650 -0.003526
6.44489 0.04011 7.67332 -0.001334 0.000594 0.001698
5.63229 1.04300 8.20369 0.008812 0.000658 -0.000143
4.24019 0.94908 8.12312 0.005081 0.002900 0.004820
3.66787 13.30198 7.54389 -0.007358 0.009040 -0.004650
7.16905 2.05986 9.92107 -0.001024 0.001838 0.002113
7.29375 3.43275 10.48397 -0.001360 -0.004181 -0.001954
6.34962 4.25124 9.85601 -0.001259 -0.002088 -0.008312
5.66923 3.45376 8.81352 0.001132 0.000645 -0.001379
6.15583 5.58732 10.19253 0.009739 0.000916 -0.000701
7.02553 6.06990 11.16240 0.001083 -0.005128 0.000011
7.99105 5.25915 11.76487 0.003306 0.013392 0.004787
8.14922 3.90970 11.47103 -0.009366 0.002260 -0.009812
8.84866 6.11283 12.61442 -0.003449 0.000200 0.000388
7.22842 7.46528 11.63440 0.001317 -0.000230 0.004174
9.28096 8.56881 12.60547 0.003595 -0.000048 -0.002567
10.26271 8.51200 0.06242 0.014837 0.010253 0.006751
11.25456 9.48274 0.10929 -0.004218 0.001909 -0.004089
11.24473 10.53419 12.73406 0.003269 -0.003424 -0.009200
10.22996 10.63525 11.78242 0.008087 0.004170 0.005044
9.25043 9.65059 11.71130 0.002397 0.007290 -0.004118
12.59075 11.97379 0.46188 0.013474 0.006698 -0.006972
0.45775 12.10339 0.84373 -0.000407 0.002224 0.021315
0.77074 12.50124 2.14942 -0.016654 0.001974 -0.003730
13.20674 12.80414 3.03575 0.001931 0.001490 -0.004901
11.87489 12.78251 2.59851 0.002023 0.003173 0.018915
11.56138 12.35382 1.32490 -0.006292 -0.003395 -0.004385
12.54524 12.32581 5.32798 -0.005530 -0.003406 -0.000736
12.60183 13.03721 6.60994 -0.000321 -0.002248 -0.006167
0.19134 0.47956 6.54741 -0.001155 0.001391 0.007235
0.67642 0.53101 5.12376 0.001616 -0.002807 -0.002253
0.61460 1.16488 7.68328 -0.005236 -0.001307 0.001699
13.31332 0.96305 8.83123 -0.001299 -0.002013 -0.007135
12.14525 0.20552 8.80422 0.005158 0.006256 0.017710
11.77606 12.89777 7.71388 0.001584 -0.002354 -0.011995
11.45029 0.31150 10.09919 -0.002536 -0.000403 -0.011002
0.04452 1.48746 10.24610 -0.000298 -0.004209 -0.006381
11.91443 1.47436 12.25878 -0.010554 -0.004673 -0.002234
10.56338 1.48975 12.65313 0.006173 -0.000853 0.008781
10.19526 1.93702 0.38311 0.006187 0.012395 0.000931
11.16527 2.40188 1.27244 0.001238 0.000908 0.008379
12.51187 2.36153 0.90313 -0.008650 0.003608 -0.003051
12.88755 1.88980 13.18681 -0.008813 -0.008622 -0.008321
9.77131 3.39396 3.04091 -0.002104 0.005449 0.006687
8.81259 4.03809 2.25099 0.004165 -0.007619 0.009629
7.75198 4.71664 2.85819 -0.010812 -0.001647 -0.011841
7.63734 4.75551 4.24626 0.003804 -0.007738 -0.022190
8.59124 4.09414 5.03256 -0.008815 0.002398 -0.000411
9.64654 3.41350 4.43885 -0.009195 0.004105 -0.011232
5.40693 5.37050 5.42611 0.001110 0.005746 -0.003475
5.12948 6.50985 6.37538 0.004678 0.001909 -0.006736
6.23753 7.36573 6.36669 -0.007133 -0.000290 -0.004781
7.18315 6.87909 5.33955 -0.003586 -0.001730 -0.004401
6.37972 8.44762 7.23221 -0.001895 -0.001223 -0.001519
5.30880 8.65363 8.08965 -0.009265 0.003524 0.012374
4.15708 7.86466 8.05229 -0.003332 0.005938 0.003128
4.03575 6.76025 7.20516 -0.003719 0.001425 0.000934
3.15611 8.48441 8.96891 0.001272 0.003528 -0.001960
5.10893 9.75401 9.06297 -0.002361 -0.006854 -0.002619
3.04842 10.77502 10.04471 -0.002511 -0.010736 -0.006833
1.68409 10.93006 9.77554 -0.001891 0.001365 0.007478
1.01637 12.09916 10.13214 -0.001928 -0.003844 0.001213
1.72224 13.17670 10.67543 -0.002326 -0.000685 0.000016
3.05304 12.97839 11.05933 -0.009807 0.004082 0.001970
3.70902 11.78184 10.77070 -0.005897 -0.007790 -0.002739
1.51201 3.62285 10.07459 0.021390 0.004560 -0.003977
0.10578 3.06330 10.24681 0.003895 -0.016214 -0.003275
12.57517 3.59628 9.26704 -0.001480 0.001619 0.004242
12.96795 4.30453 8.18248 0.011738 0.003766 0.001664
0.90529 4.51992 7.89119 -0.014164 0.012044 -0.018338
1.86820 4.16645 8.77225 -0.021550 -0.019737 0.016624
11.08498 5.87849 7.97896 -0.011008 0.005428 0.000754
10.87340 7.00030 7.05843 0.007404 -0.009299 -0.001275
11.51220 6.70791 5.84387 -0.005154 0.006111 0.003757
12.29566 5.46079 6.03247 -0.004322 0.004113 0.003174
11.38428 7.52904 4.72569 -0.009610 0.002701 0.016338
10.62753 8.67727 4.93967 -0.005188 0.004444 0.002870
10.10738 9.01457 6.19151 0.004117 -0.000135 -0.007662
10.18998 8.18365 7.29717 0.002880 -0.002652 -0.012621
9.32865 10.26152 6.06235 0.004676 -0.000094 0.000029
10.09276 9.65773 3.95804 -0.000605 -0.008479 0.001360
8.61060 11.69006 4.17530 0.002846 -0.000247 -0.000829
7.82212 11.58068 3.02590 -0.000149 -0.016384 -0.013880
7.03701 12.65526 2.60700 0.001581 0.005830 0.002009
7.04243 0.37309 3.35111 0.008468 0.000934 0.012401
7.87355 0.49491 4.47076 0.000782 -0.015978 -0.015851
8.65814 12.90174 4.87743 0.001815 -0.005141 -0.002998
5.59346 1.73143 1.95337 -0.002133 0.006245 -0.018672
4.41043 2.46643 2.06894 -0.009558 0.001697 -0.005070
3.75588 2.87228 0.90888 0.010828 -0.002394 -0.002644
4.26282 2.54136 13.18667 -0.005902 0.009268 -0.018239
5.44376 1.80507 13.09545 -0.002630 -0.000393 -0.002417
6.12812 1.40666 0.70457 0.010027 -0.016472 0.015985
12.08003 6.86904 11.02269 0.004800 0.001129 0.001859
3.38534 8.50579 1.86418 -0.003539 0.011988 0.013189
6.19076 2.15054 8.89644 0.003360 0.002519 0.008118
8.42100 7.45169 12.40174 -0.007538 -0.016475 -0.006434
13.38221 13.01912 4.43481 -0.007381 -0.005231 -0.011354
12.27479 1.05570 10.94304 -0.010217 0.008015 0.005398
6.71673 5.62809 4.91517 -0.023674 0.011392 0.016525
3.75399 9.65483 9.50329 -0.000747 -0.003552 -0.000301
12.04672 5.03801 7.38299 0.012892 -0.012229 -0.000755
9.30120 10.57063 4.69823 0.013303 -0.021784 0.016168
3.79727 11.11168 6.74702 -0.010231 -0.016314 -0.005620
12.19635 4.85577 12.18620 0.003071 0.000634 -0.000624
12.54704 8.96994 10.14129 0.003307 -0.004130 0.005077
3.07604 6.26201 2.48596 -0.000016 -0.001789 0.006910
3.32497 10.49589 0.61600 0.004625 0.000701 0.002086
12.27439 11.47763 12.74250 0.001826 0.000455 -0.013889
7.73473 1.04077 10.27769 -0.006162 0.004548 0.005002
4.82606 3.83123 8.01105 0.004677 0.006692 -0.001659
9.76468 5.74961 13.33483 -0.000468 0.009896 0.005029
6.52942 8.44066 11.40369 0.001621 0.002001 -0.001431
10.91679 2.78277 2.58342 0.017725 -0.010221 0.001320
11.93015 11.29621 5.08442 -0.002821 -0.001272 -0.001219
1.51388 1.25975 4.62422 0.001855 0.001319 0.002022
10.34108 13.31727 10.34911 -0.002762 0.001698 -0.000415
2.29346 3.67930 11.03102 -0.014335 -0.007598 -0.017431
1.22353 0.99471 10.88734 0.002719 0.007466 0.000786
4.70933 4.42080 5.13697 -0.006036 -0.003507 -0.005491
8.17969 7.43924 4.90384 -0.002228 -0.000745 -0.000972
2.02133 8.07804 9.19089 -0.001565 -0.005733 -0.002273
5.91795 10.59908 9.39816 -0.000147 0.001397 -0.005785
6.22678 1.45177 3.15061 0.004953 0.004643 0.017062
10.53805 5.67805 9.06228 0.002855 0.004427 0.003308
13.03745 4.88897 5.25319 -0.004715 0.001212 -0.006788
8.77407 10.88201 6.96622 -0.000393 -0.000123 0.001435
10.23544 9.67092 2.75031 -0.003306 0.008964 -0.005895
1.36401 9.90613 11.98572 0.000446 -0.001771 0.000819
1.03868 5.27203 0.49973 0.002135 0.005054 0.005367
5.22423 10.37226 2.43406 0.005562 0.004592 -0.004979
5.39502 11.63315 4.56820 0.005441 0.002974 -0.002358
2.21403 9.24116 6.22064 -0.000021 0.004922 -0.005434
2.05497 7.97088 4.08830 -0.014670 -0.006658 0.002729
6.51076 11.58281 6.73913 -0.004502 0.001523 0.000750
7.52813 0.09797 7.76640 0.005316 -0.004602 0.001718
3.61660 1.72851 8.55457 -0.007640 -0.000208 0.003171
2.59030 13.15851 7.53296 0.006384 -0.001125 0.001443
5.40685 6.20985 9.70557 0.003527 0.003234 -0.002686
8.91726 3.29762 11.94345 0.001652 0.002528 0.008718
10.26748 7.70580 0.78776 0.000219 -0.002027 0.003862
12.01359 9.43847 0.88872 0.000745 0.005081 -0.000396
10.19950 11.48233 11.09997 0.011183 -0.000334 -0.003603
8.46406 9.73612 10.96261 0.002620 0.001942 -0.009858
1.25691 11.84158 0.15111 0.015766 -0.003807 -0.007514
1.81046 12.53278 2.47511 0.018564 -0.001355 -0.002622
11.07443 13.07657 3.27711 0.003193 0.001918 -0.005033
10.52336 12.28644 1.00170 0.006271 0.003443 0.001730
1.48311 1.82144 7.65375 -0.006029 -0.008183 0.001949
10.90907 12.23466 7.74381 0.009910 0.007787 -0.004032
9.79761 1.11781 11.97529 -0.006815 -0.003238 -0.007584
9.14662 1.90202 0.67623 -0.010852 -0.004332 -0.003792
13.26848 2.67796 1.62247 0.008705 -0.000454 0.005778
0.47507 1.84549 12.93526 0.016054 0.002822 0.002086
8.92997 4.07656 1.17150 -0.002410 0.001377 -0.005373
7.02614 5.25003 2.24281 -0.005381 0.005399 -0.001927
8.51164 4.13736 6.12112 0.004238 0.000047 0.003079
10.40310 2.90941 5.04131 0.013747 -0.005676 0.003586
7.25153 9.10111 7.24252 0.004890 0.002175 -0.004214
3.14349 6.13878 7.18734 -0.010313 -0.002430 0.001027
1.10804 10.12974 9.31756 0.004101 0.006850 0.003284
13.41729 12.12471 9.97255 0.005128 0.000939 0.000830
3.58368 0.30870 11.57519 -0.004453 -0.004290 -0.002156
4.74976 11.66138 11.05893 -0.003198 -0.001069 0.001147
13.25861 3.36761 11.25953 0.001346 -0.000473 0.001262
11.51875 3.43882 9.48142 0.008745 -0.001975 0.002812
1.17181 5.00011 6.94885 -0.004672 -0.013777 0.008396
2.92028 4.37393 8.58296 0.014183 -0.000024 -0.006527
11.81315 7.27452 3.75557 -0.006653 0.002907 0.009082
9.74322 8.43166 8.26054 -0.001082 0.001842 -0.007896
7.79816 10.64222 2.47222 0.003299 0.000457 0.010094
6.38755 12.54216 1.74053 -0.001475 -0.003002 -0.003936
7.86098 1.43161 5.02298 -0.000828 0.020539 0.009802
9.28347 12.99418 5.76255 0.005450 0.001640 0.014116
4.03627 2.72291 3.06107 0.003883 0.004596 0.003656
2.84203 3.46137 0.99335 -0.021021 0.010486 0.010333
5.85091 1.52336 12.12411 -0.005176 -0.005596 0.000646
7.06182 0.85258 0.61975 0.006645 -0.000334 -0.005040
11.30056 6.61383 10.40727 0.006482 -0.003480 0.001830
3.73573 2.86260 12.28974 -0.003439 -0.007426 0.022776
-----------------------------------------------------------------------------------
total drift: -0.014785 -0.030975 0.047807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6310786268 eV
energy without entropy= -1428.6795891982 energy(sigma->0) = -1428.64724882
d Force = 0.1319539E-03[ 0.121E-03, 0.142E-03] d Energy = 0.1431328E-03-0.112E-04
d Force =-0.2343922E+00[-0.234E+00,-0.234E+00] d Ewald =-0.2343927E+00 0.452E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6426341E-04 (-0.1323451E-01)
number of electron 692.0000054 magnetization
augmentation part 29.5117556 magnetization
free energy = -0.142863101856E+04 energy without entropy= -0.142867950738E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2153826E-03 (-0.2727972E-03)
number of electron 692.0000054 magnetization
augmentation part 29.5118069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
0.9840
free energy = -0.142863123394E+04 energy without entropy= -0.142867975517E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1577457E-04 (-0.6820912E-05)
number of electron 692.0000054 magnetization
augmentation part 29.5117949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
0.9783 2.0498
free energy = -0.142863121817E+04 energy without entropy= -0.142867974121E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1066073E-06 (-0.3316543E-05)
number of electron 692.0000054 magnetization
augmentation part 29.5117949 magnetization
free energy = -0.142863121806E+04 energy without entropy= -0.142867972974E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1530 2 -55.2472 3 -55.2660 4 -57.1755 5 -55.1127
6 -55.3162 7 -55.3318 8 -55.2157 9 -57.2558 10 -57.2770
11 -55.3673 12 -54.4492 13 -54.3304 14 -55.8811 15 -54.3832
16 -54.4991 17 -55.6889 18 -54.2659 19 -54.3667 20 -55.4066
21 -54.4207 22 -54.2594 23 -57.4283 24 -55.5384 25 -55.5340
26 -57.4696 27 -55.4382 28 -55.5439 29 -55.5094 30 -55.3572
31 -57.4041 32 -57.4503 33 -55.3214 34 -54.1312 35 -54.0822
36 -55.4455 37 -53.8925 38 -54.1512 39 -55.5839 40 -54.1490
41 -54.3202 42 -55.2679 43 -54.2820 44 -54.1408 45 -57.3183
46 -55.3455 47 -55.4255 48 -57.3105 49 -55.2932 50 -55.4968
51 -55.2661 52 -55.2135 53 -56.9540 54 -57.5105 55 -55.3803
56 -54.2125 57 -54.3028 58 -55.7110 59 -54.1843 60 -54.2824
61 -55.9911 62 -54.3989 63 -54.5690 64 -55.4114 65 -54.6724
66 -54.5141 67 -57.2310 68 -55.4010 69 -55.4008 70 -57.2915
71 -55.2407 72 -55.3430 73 -55.3941 74 -55.3228 75 -57.3327
76 -57.1742 77 -55.3181 78 -54.1836 79 -54.2379 80 -55.7619
81 -54.1494 82 -54.1976 83 -56.4689 84 -55.0533 85 -55.0434
86 -56.0597 87 -55.1957 88 -54.6342 89 -57.8838 90 -55.6139
91 -55.6204 92 -57.7335 93 -55.4277 94 -55.4546 95 -55.4373
96 -55.4154 97 -57.3611 98 -57.3053 99 -55.4599 100 -54.5548
101 -54.4410 102 -55.8786 103 -54.3245 104 -54.5303 105 -55.4749
106 -53.8028 107 -53.8643 108 -53.6610 109 -53.9880 110 -54.0596
111 -70.2741 112 -70.6360 113 -70.9089 114 -70.8760 115 -70.7009
116 -70.5776 117 -70.6070 118 -70.6989 119 -71.2040 120 -70.8080
121 -77.2721 122 -75.8449 123 -75.8214 124 -75.9571 125 -76.0122
126 -76.8722 127 -76.1019 128 -76.1902 129 -76.1442 130 -76.1536
131 -77.3053 132 -76.0973 133 -75.9452 134 -75.5355 135 -75.7708
136 -77.1964 137 -75.8622 138 -76.0266 139 -76.0165 140 -75.8839
141 -77.1505 142 -76.7028 143 -76.4587 144 -76.0776 145 -75.9962
146 -37.9665 147 -38.1276 148 -37.6370 149 -37.6440 150 -37.7669
151 -37.7787 152 -37.4804 153 -37.5232 154 -37.7637 155 -37.6583
156 -38.4123 157 -38.2226 158 -37.2905 159 -37.4147 160 -36.9727
161 -37.2944 162 -37.3446 163 -37.4375 164 -37.5812 165 -37.4494
166 -38.2975 167 -38.1262 168 -37.2482 169 -37.7311 170 -37.4213
171 -37.4493 172 -37.6385 173 -37.7296 174 -38.0398 175 -37.8693
176 -38.1845 177 -38.2723 178 -37.2774 179 -37.6858 180 -37.3834
181 -37.2103 182 -37.8951 183 -38.1203 184 -38.1978 185 -37.7614
186 -38.3394 187 -38.3744 188 -37.7097 189 -37.7562 190 -37.6138
191 -37.8253 192 -36.8962 193 -37.0670 194 -37.3389 195 -37.5841
196 -39.8446 197 -36.8102
E-fermi : -0.4019 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9984 2.00000
2 -22.6766 2.00000
3 -22.6695 2.00000
4 -22.6259 2.00000
5 -22.6152 2.00000
6 -22.5780 2.00000
7 -22.5745 2.00000
8 -22.5414 2.00000
9 -22.4761 2.00000
10 -22.4483 2.00000
11 -22.4095 2.00000
12 -22.4039 2.00000
13 -22.3535 2.00000
14 -22.2956 2.00000
15 -22.2285 2.00000
16 -22.1008 2.00000
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18 -21.9874 2.00000
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23 -21.7993 2.00000
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25 -21.5067 2.00000
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27 -19.9528 2.00000
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29 -19.8783 2.00000
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31 -19.7435 2.00000
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35 -19.3840 2.00000
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63 -14.7569 2.00000
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92 -12.0059 2.00000
93 -11.9685 2.00000
94 -11.7497 2.00000
95 -11.7043 2.00000
96 -11.6250 2.00000
97 -11.4690 2.00000
98 -11.4550 2.00000
99 -11.3288 2.00000
100 -11.2097 2.00000
101 -11.1704 2.00000
102 -11.0735 2.00000
103 -11.0466 2.00000
104 -10.9960 2.00000
105 -10.9822 2.00000
106 -10.9007 2.00000
107 -10.8365 2.00000
108 -10.6941 2.00000
109 -10.6569 2.00000
110 -10.5722 2.00000
111 -10.5506 2.00000
112 -10.5332 2.00000
113 -10.4232 2.00000
114 -10.3793 2.00000
115 -10.3414 2.00000
116 -10.2729 2.00000
117 -10.2678 2.00000
118 -10.2059 2.00000
119 -10.1879 2.00000
120 -10.1102 2.00000
121 -10.0576 2.00000
122 -10.0070 2.00000
123 -9.9216 2.00000
124 -9.8018 2.00000
125 -9.7119 2.00000
126 -9.5765 2.00000
127 -9.4767 2.00000
128 -9.4194 2.00000
129 -9.3285 2.00000
130 -9.2181 2.00000
131 -9.1756 2.00000
132 -9.1177 2.00000
133 -9.1020 2.00000
134 -9.0451 2.00000
135 -8.9518 2.00000
136 -8.8643 2.00000
137 -8.8198 2.00000
138 -8.8025 2.00000
139 -8.7885 2.00000
140 -8.7124 2.00000
141 -8.7029 2.00000
142 -8.4665 2.00000
143 -8.4019 2.00000
144 -8.3544 2.00000
145 -8.2852 2.00000
146 -8.1441 2.00000
147 -8.1070 2.00000
148 -8.0786 2.00000
149 -8.0164 2.00000
150 -7.9035 2.00000
151 -7.8672 2.00000
152 -7.8490 2.00000
153 -7.8003 2.00000
154 -7.7840 2.00000
155 -7.7128 2.00000
156 -7.6730 2.00000
157 -7.6273 2.00000
158 -7.5762 2.00000
159 -7.5317 2.00000
160 -7.4274 2.00000
161 -7.3945 2.00000
162 -7.3460 2.00000
163 -7.3017 2.00000
164 -7.2174 2.00000
165 -7.1932 2.00000
166 -7.1582 2.00000
167 -7.1436 2.00000
168 -7.1230 2.00000
169 -7.1199 2.00000
170 -7.1059 2.00000
171 -7.0540 2.00000
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175 -6.9639 2.00000
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180 -6.8250 2.00000
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183 -6.7494 2.00000
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188 -6.6372 2.00000
189 -6.5905 2.00000
190 -6.5709 2.00000
191 -6.5245 2.00000
192 -6.4816 2.00000
193 -6.4628 2.00000
194 -6.4407 2.00000
195 -6.3975 2.00000
196 -6.3856 2.00000
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198 -6.3600 2.00000
199 -6.3380 2.00000
200 -6.2949 2.00000
201 -6.2716 2.00000
202 -6.2258 2.00000
203 -6.1954 2.00000
204 -6.1796 2.00000
205 -6.1461 2.00000
206 -6.1251 2.00000
207 -6.1079 2.00000
208 -6.1036 2.00000
209 -6.0528 2.00000
210 -6.0249 2.00000
211 -6.0042 2.00000
212 -5.9955 2.00000
213 -5.9532 2.00000
214 -5.9431 2.00000
215 -5.9189 2.00000
216 -5.9097 2.00000
217 -5.8914 2.00000
218 -5.8700 2.00000
219 -5.8525 2.00000
220 -5.8291 2.00000
221 -5.7993 2.00000
222 -5.7715 2.00000
223 -5.7546 2.00000
224 -5.7131 2.00000
225 -5.6885 2.00000
226 -5.6838 2.00000
227 -5.6384 2.00000
228 -5.6206 2.00000
229 -5.5790 2.00000
230 -5.5506 2.00000
231 -5.5334 2.00000
232 -5.5177 2.00000
233 -5.5169 2.00000
234 -5.4615 2.00000
235 -5.4510 2.00000
236 -5.4027 2.00000
237 -5.3810 2.00000
238 -5.3599 2.00000
239 -5.3300 2.00000
240 -5.3091 2.00000
241 -5.2866 2.00000
242 -5.2590 2.00000
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244 -5.2036 2.00000
245 -5.1925 2.00000
246 -5.1774 2.00000
247 -5.1201 2.00000
248 -5.1069 2.00000
249 -5.0912 2.00000
250 -5.0831 2.00000
251 -5.0576 2.00000
252 -5.0117 2.00000
253 -4.9793 2.00000
254 -4.9636 2.00000
255 -4.9419 2.00000
256 -4.9202 2.00000
257 -4.8557 2.00000
258 -4.8435 2.00000
259 -4.8170 2.00000
260 -4.7843 2.00000
261 -4.7712 2.00000
262 -4.7400 2.00000
263 -4.6962 2.00000
264 -4.6463 2.00000
265 -4.6314 2.00000
266 -4.5626 2.00000
267 -4.4905 2.00000
268 -4.3963 2.00000
269 -4.3458 2.00000
270 -4.3195 2.00000
271 -4.2995 2.00000
272 -4.1503 2.00000
273 -4.1412 2.00000
274 -4.1131 2.00000
275 -4.0807 2.00000
276 -3.9933 2.00000
277 -3.9916 2.00000
278 -3.8656 2.00000
279 -3.8105 2.00000
280 -3.7085 2.00000
281 -3.6037 2.00000
282 -3.5612 2.00000
283 -3.4571 2.00000
284 -3.4482 2.00000
285 -3.4217 2.00000
286 -3.4103 2.00000
287 -3.2717 2.00000
288 -3.1397 2.00000
289 -3.0556 2.00000
290 -2.9859 2.00000
291 -2.9376 2.00000
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293 -2.8723 2.00000
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295 -2.8482 2.00000
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297 -2.7835 2.00000
298 -2.7536 2.00000
299 -2.7438 2.00000
300 -2.6832 2.00000
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304 -2.5660 2.00000
305 -2.5139 2.00000
306 -2.4950 2.00000
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311 -2.3571 2.00000
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315 -2.2393 2.00000
316 -2.2225 2.00000
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341 -1.2099 2.00000
342 -0.9003 2.00240
343 -0.7304 2.04223
344 -0.6432 2.07081
345 -0.5589 1.97227
346 -0.5398 1.91229
347 0.4834 -0.00000
348 0.5895 -0.00000
349 0.7857 -0.00000
350 0.8421 -0.00000
351 1.0210 -0.00000
352 1.1454 -0.00000
353 1.5994 -0.00000
354 1.6258 -0.00000
355 1.7732 -0.00000
356 1.7957 -0.00000
357 1.8421 -0.00000
358 1.9106 -0.00000
359 1.9211 -0.00000
360 2.1133 -0.00000
361 2.1739 -0.00000
362 2.6813 -0.00000
363 2.9241 -0.00000
364 3.0191 -0.00000
365 3.0291 -0.00000
366 3.0752 -0.00000
367 3.1726 -0.00000
368 3.1886 -0.00000
369 3.2311 -0.00000
370 3.2995 -0.00000
371 3.3183 -0.00000
372 3.3543 -0.00000
373 3.3820 -0.00000
374 3.4797 -0.00000
375 3.5473 -0.00000
376 3.5482 -0.00000
377 3.5838 -0.00000
378 3.6113 -0.00000
379 3.6865 -0.00000
380 3.7767 -0.00000
381 3.8170 -0.00000
382 3.9909 -0.00000
383 4.0703 -0.00000
384 4.1688 -0.00000
385 4.3934 -0.00000
386 4.5656 -0.00000
387 4.6111 -0.00000
388 4.6294 -0.00000
389 4.6596 -0.00000
390 4.6767 -0.00000
391 4.7241 -0.00000
392 4.7600 -0.00000
393 4.8043 -0.00000
394 4.8270 -0.00000
395 4.8664 -0.00000
396 4.9385 0.00000
397 4.9582 0.00000
398 4.9834 0.00000
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400 5.0261 0.00000
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403 5.1041 0.00000
404 5.1339 0.00000
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406 5.2462 0.00000
407 5.3712 0.00000
408 5.4101 0.00000
409 5.4635 0.00000
410 5.5307 0.00000
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412 5.6691 0.00000
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417 5.9872 0.00000
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421 6.2185 0.00000
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425 6.3664 0.00000
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429 6.5881 0.00000
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431 6.7041 0.00000
432 6.7162 0.00000
433 6.7298 0.00000
434 6.7865 0.00000
435 6.7897 0.00000
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437 6.8815 0.00000
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440 6.9935 0.00000
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443 7.0781 0.00000
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445 7.1436 0.00000
446 7.1797 0.00000
447 7.1927 0.00000
448 7.2262 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.452 -0.033 -0.313 -0.106 -0.004 -0.069
-4.360 2.234 0.286 0.054 0.239 0.067 0.003 0.045
-0.452 0.286 1.888 -0.198 0.247 0.204 -0.039 0.035
-0.033 0.054 -0.198 1.402 0.209 -0.039 0.119 0.027
-0.313 0.239 0.247 0.209 1.523 0.035 0.028 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3815.52140 118.66110 -2866.98151 -158.40974 2274.48076 1153.33967
Hartree 6023.04093 9692.76414 6579.19340 -294.26896 1164.90319 226.08152
E(xc) -2772.77047 -2774.50811 -2771.95638 1.04927 5.79652 4.96288
Local -10841.96407-18534.00954-12395.82626 480.50861 -3367.64192 -1298.40785
n-local -1259.79319 -1258.81397 -1258.26304 -8.25070 0.19011 -5.26612
augment 137.11846 139.33332 140.85303 -0.37562 2.26594 0.21806
Kinetic 11614.30780 11704.72512 11658.50393 -18.28962 -81.31014 -76.53905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7675638 -16.0335639 -18.6624407 1.9632465 -1.3155284 4.3891102
in kB -12.8920917 -10.4568361 -12.1713479 1.2803982 -0.8579668 2.8625081
external PRESSURE = -11.8400919 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.109E+02 0.383E+01 0.598E+02 0.375E-12 -.178E-13 0.693E-12 -.109E+02 -.384E+01 -.597E+02 -.211E-01 -.142E-01 -.334E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61723 5.97952 11.94368 0.008236 0.010534 0.005226
0.30612 6.68339 12.54929 -0.009476 0.000238 -0.003542
0.39666 7.95526 11.96480 -0.001197 0.001301 0.000541
12.79119 8.06593 10.92847 -0.001758 -0.018616 0.008006
1.31797 8.90129 12.40068 -0.001961 -0.014825 0.001389
2.12201 8.49137 13.45810 0.011386 -0.012432 0.015278
2.04173 7.21166 0.48919 0.011982 0.017846 0.004176
1.13796 6.25603 0.04099 -0.000518 0.004626 -0.008185
2.88359 7.18800 1.71310 -0.012618 -0.004632 -0.013524
3.01338 9.32479 0.76276 -0.008909 0.001921 -0.015845
3.64694 9.08862 3.13569 0.010732 0.009932 0.007989
4.58758 10.10735 3.27507 -0.008695 -0.001001 0.021171
4.67997 10.81853 4.47322 -0.004016 -0.003286 -0.004533
3.82636 10.48950 5.52427 0.000653 -0.000847 0.002581
2.88952 9.45651 5.39249 0.006428 0.005288 -0.002838
2.79985 8.75773 4.20266 -0.002583 -0.004574 -0.000536
4.47757 12.28474 7.05180 0.006647 0.010405 0.008878
5.86584 12.38613 7.08875 0.005693 0.003005 -0.001288
6.44513 0.04037 7.67364 -0.005534 -0.002181 -0.002792
5.63250 1.04324 8.20383 0.010428 0.003764 0.004642
4.24042 0.94946 8.12350 0.004014 -0.004312 -0.002222
3.66806 13.30241 7.54400 -0.010487 0.007401 -0.001597
7.16895 2.06002 9.92163 -0.000761 -0.005178 0.002510
7.29369 3.43292 10.48434 0.002489 -0.006510 0.000509
6.34995 4.25143 9.85594 -0.000514 0.001560 -0.005936
5.66974 3.45403 8.81351 -0.002951 -0.002299 -0.005052
6.15645 5.58759 10.19210 0.008695 0.004610 0.003611
7.02597 6.07019 11.16225 -0.002563 -0.007557 -0.003815
7.99120 5.25934 11.76502 0.003875 0.016751 0.006213
8.14912 3.90978 11.47144 -0.009690 0.003975 -0.008827
8.84878 6.11318 12.61451 -0.002082 0.002239 -0.000017
7.22888 7.46565 11.63387 0.004512 0.000357 0.006781
9.28143 8.56910 12.60526 -0.001224 -0.002095 -0.003555
10.26274 8.51233 0.06250 0.016587 0.013118 0.005672
11.25462 9.48303 0.10941 -0.000672 0.003136 -0.005495
11.24533 10.53421 12.73382 -0.000303 0.000158 -0.009482
10.23055 10.63518 11.78192 0.016531 0.009696 0.007159
9.25112 9.65057 11.71079 -0.000205 0.008453 -0.003686
12.59135 11.97393 0.46176 0.022033 0.002693 -0.009055
0.45839 12.10320 0.84359 -0.004084 0.010889 0.043386
0.77128 12.50130 2.14964 -0.027416 -0.002480 -0.017769
13.20705 12.80422 3.03581 0.005733 0.000296 -0.009730
11.87528 12.78267 2.59820 -0.001092 0.004391 0.025022
11.56200 12.35392 1.32457 -0.013494 0.000079 0.000362
12.54521 12.32586 5.32771 -0.007655 -0.006688 0.004533
12.60168 13.03715 6.60974 -0.000383 -0.000671 -0.003430
0.19131 0.47939 6.54730 -0.000793 0.003199 0.013136
0.67659 0.53081 5.12385 0.002773 0.000256 -0.001610
0.61466 1.16463 7.68325 -0.011124 -0.004370 0.006051
13.31323 0.96280 8.83126 -0.000243 -0.000691 -0.012245
12.14501 0.20534 8.80410 0.010960 0.013042 0.022587
11.77585 12.89776 7.71372 0.001884 -0.004581 -0.014127
11.45005 0.31172 10.09922 -0.003831 -0.008157 -0.024960
0.04443 1.48734 10.24626 -0.000917 -0.009330 -0.015995
11.91417 1.47442 12.25849 -0.007590 -0.003805 0.004502
10.56316 1.48993 12.65295 0.001971 -0.000961 0.006271
10.19501 1.93741 0.38293 0.015947 0.009626 0.000114
11.16533 2.40199 1.27219 -0.008819 0.003133 0.013760
12.51187 2.36163 0.90296 -0.010827 0.001444 -0.003720
12.88737 1.88971 13.18673 -0.011519 -0.009564 -0.014782
9.77103 3.39419 3.04081 0.002867 0.002304 0.010333
8.81222 4.03804 2.25077 0.006767 -0.007554 0.004804
7.75151 4.71647 2.85784 -0.011493 0.000472 -0.008866
7.63699 4.75550 4.24599 -0.001386 -0.004995 -0.030984
8.59074 4.09444 5.03232 -0.004677 -0.000083 0.004184
9.64614 3.41385 4.43895 -0.005594 0.002408 -0.026359
5.40652 5.37034 5.42566 0.005657 0.013908 0.002237
5.12915 6.50981 6.37509 0.003929 0.000135 -0.007191
6.23726 7.36567 6.36637 -0.011309 -0.003453 -0.004285
7.18283 6.87897 5.33932 -0.000020 -0.002729 -0.005994
6.37932 8.44757 7.23187 -0.002357 -0.004768 -0.002499
5.30839 8.65348 8.08925 -0.009395 0.006909 0.016105
4.15662 7.86451 8.05198 0.002508 0.006785 0.003107
4.03541 6.76015 7.20498 -0.001730 -0.003175 -0.003713
3.15570 8.48409 8.96858 0.016176 0.012502 -0.001763
5.10850 9.75403 9.06258 -0.005545 -0.017389 -0.006724
3.04817 10.77470 10.04432 -0.008606 -0.009314 -0.005549
1.68376 10.92969 9.77525 -0.000314 0.003935 0.008743
1.01610 12.09884 10.13204 -0.005547 -0.005724 -0.000339
1.72197 13.17636 10.67540 -0.000822 -0.005097 -0.001648
3.05286 12.97789 11.05921 -0.016126 0.008701 0.000684
3.70874 11.78144 10.77043 -0.006066 -0.009818 -0.004169
1.51262 3.62225 10.07418 -0.001131 0.005310 -0.028488
0.10593 3.06299 10.24703 0.011867 -0.014536 -0.020042
12.57519 3.59613 9.26738 0.009617 0.010073 -0.008594
12.96781 4.30435 8.18240 0.016453 -0.003846 0.014829
0.90529 4.51958 7.89065 -0.022737 0.005046 -0.002330
1.86846 4.16597 8.77136 -0.041591 -0.025320 0.029114
11.08503 5.87825 7.97911 -0.017020 0.015892 0.001907
10.87334 7.00035 7.05866 0.011464 -0.018088 -0.004804
11.51200 6.70778 5.84398 -0.003638 0.005147 0.007678
12.29559 5.46046 6.03258 -0.019891 0.019433 0.010636
11.38408 7.52894 4.72578 -0.007304 -0.001412 0.020093
10.62747 8.67715 4.93977 -0.006901 0.003870 0.008835
10.10735 9.01439 6.19171 0.002553 0.003548 -0.007751
10.18991 8.18367 7.29740 0.006010 -0.007317 -0.012882
9.32855 10.26142 6.06285 0.017796 -0.012078 -0.023520
10.09263 9.65739 3.95838 -0.001752 -0.001234 -0.010629
8.61055 11.68998 4.17547 0.006569 -0.002985 0.003333
7.82206 11.58079 3.02603 0.004894 -0.021451 -0.010570
7.03728 12.65545 2.60706 -0.006815 0.005697 -0.005544
7.04274 0.37321 3.35105 0.009011 0.011209 0.020017
7.87390 0.49504 4.47088 -0.004034 -0.019213 -0.021136
8.65822 12.90167 4.87771 -0.000250 -0.003150 -0.006293
5.59365 1.73168 1.95359 -0.003906 0.004674 -0.030328
4.41065 2.46662 2.06936 -0.015944 0.007056 -0.012536
3.75575 2.87244 0.90911 0.022877 -0.010868 0.011665
4.26245 2.54107 13.18700 -0.014893 0.016510 -0.022262
5.44317 1.80480 13.09543 0.002933 -0.003835 -0.001045
6.12774 1.40650 0.70439 0.018773 -0.019178 0.024843
12.08029 6.86848 11.02298 0.003535 0.014451 -0.005549
3.38538 8.50607 1.86453 -0.003581 0.011105 0.009915
6.19102 2.15072 8.89670 0.002771 0.004542 0.006499
8.42133 7.45214 12.40157 -0.010069 -0.022759 -0.007233
13.38247 13.01915 4.43492 -0.012392 -0.009928 -0.020840
12.27456 1.05569 10.94273 -0.009489 0.013174 0.019501
6.71637 5.62795 4.91482 -0.025980 0.016411 0.018482
3.75366 9.65459 9.50296 0.001691 -0.003761 -0.000468
12.04658 5.03797 7.38319 0.017612 -0.018271 -0.002844
9.30128 10.57043 4.69856 0.006588 -0.015846 0.012484
3.79730 11.11186 6.74724 -0.006721 -0.009833 -0.002868
12.19666 4.85562 12.18638 -0.002165 -0.014381 0.003554
12.54719 8.96948 10.14143 0.001360 0.000628 0.001170
3.07592 6.26244 2.48663 0.001996 -0.004723 0.007621
3.32530 10.49600 0.61596 0.003494 -0.005243 0.003250
12.27519 11.47772 12.74243 -0.006166 -0.005604 -0.018681
7.73403 1.04067 10.27864 -0.004436 0.009544 0.001936
4.82667 3.83148 8.01088 0.005217 0.005466 0.000352
9.76486 5.74998 13.33487 -0.001751 0.009875 0.005001
6.53022 8.44112 11.40266 -0.002353 0.001361 0.001237
10.91682 2.78310 2.58332 0.012059 -0.009082 -0.000919
11.93006 11.29624 5.08418 -0.000239 0.001580 -0.002171
1.51415 1.25952 4.62441 0.001618 0.002539 0.001048
10.34074 13.31754 10.34885 -0.003504 0.001484 0.003140
2.29404 3.67831 11.03008 0.002882 -0.002013 0.003868
1.22322 0.99424 10.88743 0.005569 0.010484 0.003987
4.70901 4.42065 5.13667 -0.009919 -0.009427 -0.006996
8.17962 7.43895 4.90388 -0.004990 -0.001229 -0.000653
2.02114 8.07790 9.19070 -0.018863 -0.013233 0.001259
5.91747 10.59906 9.39762 0.005049 0.005597 -0.002268
6.22717 1.45228 3.15061 0.012376 -0.005715 0.019565
10.53813 5.67811 9.06253 0.002922 0.001878 0.002302
13.03706 4.88865 5.25337 0.006952 -0.006090 -0.017316
8.77419 10.88195 6.96635 -0.012239 0.011570 0.020838
10.23517 9.67063 2.75049 -0.003439 0.008937 0.003417
1.36426 9.90586 11.98576 -0.000014 0.002853 -0.001905
1.03872 5.27216 0.50021 0.000978 0.000324 0.006886
5.22421 10.37229 2.43422 0.009851 0.006668 -0.009476
5.39512 11.63308 4.56858 0.010881 0.009586 -0.001661
2.21384 9.24167 6.22084 -0.003813 0.003713 -0.001345
2.05461 7.97145 4.08849 -0.014043 -0.006214 0.001980
6.51094 11.58297 6.73944 -0.005367 0.002867 0.000632
7.52826 0.09824 7.76680 0.008800 -0.004604 0.001725
3.61690 1.72881 8.55490 -0.009497 0.002459 0.004667
2.59038 13.15881 7.53331 0.010898 -0.000352 0.000781
5.40774 6.21034 9.70491 0.004266 0.001947 -0.002537
8.91689 3.29766 11.94418 0.002031 0.002006 0.008265
10.26722 7.70633 0.78797 0.000147 -0.003585 0.005254
12.01352 9.43874 0.88898 0.000388 0.005487 -0.000522
10.20035 11.48212 11.09914 0.010923 -0.002266 -0.001203
8.46493 9.73607 10.96194 0.001948 0.001393 -0.009892
1.25745 11.84156 0.15115 0.021040 -0.006081 -0.012077
1.81082 12.53269 2.47546 0.022945 -0.001046 -0.001455
11.07473 13.07684 3.27692 0.006406 0.000066 -0.009738
10.52397 12.28680 1.00118 0.007963 0.002958 0.002119
1.48331 1.82096 7.65398 -0.005613 -0.007377 0.000821
10.90884 12.23467 7.74376 0.009909 0.007885 -0.005021
9.79723 1.11822 11.97491 -0.003541 -0.002272 -0.004180
9.14649 1.90243 0.67612 -0.013446 -0.004256 -0.003207
13.26830 2.67791 1.62246 0.011061 0.000122 0.006029
0.47481 1.84539 12.93510 0.018303 0.002227 0.001688
8.92961 4.07651 1.17114 -0.002436 0.000843 -0.000434
7.02549 5.24969 2.24242 -0.003929 0.004623 -0.000910
8.51113 4.13773 6.12083 0.003640 0.000523 0.004860
10.40271 2.90994 5.04132 0.016053 -0.007389 0.006119
7.25115 9.10092 7.24225 0.006232 0.003810 -0.003875
3.14325 6.13851 7.18722 -0.010134 -0.002210 0.000721
1.10767 10.12934 9.31726 0.004702 0.008317 0.003912
13.41686 12.12434 9.97267 0.008884 0.001204 0.000978
3.58340 0.30819 11.57511 -0.003150 -0.003875 -0.001677
4.74939 11.66084 11.05849 0.000238 -0.000808 0.002516
13.25923 3.36737 11.25942 -0.001667 0.003204 0.012311
11.51893 3.43909 9.48182 0.002416 -0.003266 0.004816
1.17143 4.99958 6.94862 -0.000849 -0.006951 -0.004696
2.92013 4.37306 8.58210 0.029802 0.003919 -0.010625
11.81302 7.27417 3.75589 -0.005953 0.003194 0.004869
9.74337 8.43157 8.26080 -0.002871 0.003404 -0.005863
7.79794 10.64224 2.47250 0.003354 0.000915 0.009416
6.38771 12.54225 1.74046 0.001885 -0.001972 0.000647
7.86127 1.43179 5.02304 -0.000525 0.020102 0.009759
9.28333 12.99420 5.76295 0.006594 0.000586 0.014274
4.03690 2.72343 3.06172 0.004464 0.003562 -0.001452
2.84219 3.46154 0.99399 -0.026796 0.013944 0.008933
5.84995 1.52289 12.12401 -0.004705 -0.005631 0.000220
7.06165 0.85228 0.61951 -0.000664 0.004019 -0.005246
11.30073 6.61357 10.40749 0.007570 -0.004863 0.002974
3.73510 2.86226 12.29017 -0.002562 -0.007833 0.023032
-----------------------------------------------------------------------------------
total drift: -0.010731 -0.027161 0.073173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6312180585 eV
energy without entropy= -1428.6797297435 energy(sigma->0) = -1428.64738862
d Force = 0.1170577E-03[-0.872E-05, 0.243E-03] d Energy = 0.1394317E-03-0.224E-04
d Force =-0.4684906E+00[-0.468E+00,-0.469E+00] d Ewald =-0.4684911E+00 0.501E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2271051E-03 (-0.2030903E-01)
number of electron 692.0000052 magnetization
augmentation part 29.5110707 magnetization
free energy = -0.142863144527E+04 energy without entropy= -0.142867996117E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3435779E-03 (-0.4279147E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5110214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
0.9727
free energy = -0.142863178885E+04 energy without entropy= -0.142868031450E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2378026E-04 (-0.1003262E-04)
number of electron 692.0000052 magnetization
augmentation part 29.5111530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
0.9662 2.0313
free energy = -0.142863176507E+04 energy without entropy= -0.142868032571E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1482840E-06 (-0.4900478E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5111530 magnetization
free energy = -0.142863176522E+04 energy without entropy= -0.142868029152E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1532 2 -55.2475 3 -55.2663 4 -57.1754 5 -55.1133
6 -55.3170 7 -55.3326 8 -55.2164 9 -57.2559 10 -57.2770
11 -55.3665 12 -54.4488 13 -54.3297 14 -55.8804 15 -54.3825
16 -54.4988 17 -55.6892 18 -54.2665 19 -54.3672 20 -55.4069
21 -54.4213 22 -54.2600 23 -57.4280 24 -55.5380 25 -55.5337
26 -57.4694 27 -55.4380 28 -55.5435 29 -55.5094 30 -55.3573
31 -57.4043 32 -57.4504 33 -55.3222 34 -54.1317 35 -54.0828
36 -55.4463 37 -53.8930 38 -54.1517 39 -55.5844 40 -54.1496
41 -54.3204 42 -55.2681 43 -54.2820 44 -54.1412 45 -57.3183
46 -55.3454 47 -55.4255 48 -57.3104 49 -55.2930 50 -55.4965
51 -55.2662 52 -55.2136 53 -56.9540 54 -57.5100 55 -55.3802
56 -54.2127 57 -54.3029 58 -55.7107 59 -54.1844 60 -54.2825
61 -55.9915 62 -54.4005 63 -54.5700 64 -55.4128 65 -54.6735
66 -54.5156 67 -57.2308 68 -55.4008 69 -55.4004 70 -57.2921
71 -55.2410 72 -55.3430 73 -55.3941 74 -55.3230 75 -57.3327
76 -57.1741 77 -55.3179 78 -54.1833 79 -54.2378 80 -55.7616
81 -54.1492 82 -54.1974 83 -56.4687 84 -55.0525 85 -55.0433
86 -56.0596 87 -55.1962 88 -54.6349 89 -57.8845 90 -55.6140
91 -55.6206 92 -57.7337 93 -55.4278 94 -55.4546 95 -55.4373
96 -55.4156 97 -57.3607 98 -57.3055 99 -55.4596 100 -54.5546
101 -54.4408 102 -55.8772 103 -54.3241 104 -54.5305 105 -55.4737
106 -53.8027 107 -53.8645 108 -53.6599 109 -53.9881 110 -54.0596
111 -70.2750 112 -70.6353 113 -70.9087 114 -70.8766 115 -70.7011
116 -70.5780 117 -70.6083 118 -70.6999 119 -71.2045 120 -70.8078
121 -77.2710 122 -75.8439 123 -75.8210 124 -75.9564 125 -76.0123
126 -76.8720 127 -76.1022 128 -76.1902 129 -76.1440 130 -76.1534
131 -77.3042 132 -76.0976 133 -75.9450 134 -75.5350 135 -75.7716
136 -77.1963 137 -75.8605 138 -76.0276 139 -76.0154 140 -75.8827
141 -77.1466 142 -76.7036 143 -76.4574 144 -76.0759 145 -75.9965
146 -37.9665 147 -38.1284 148 -37.6354 149 -37.6442 150 -37.7678
151 -37.7776 152 -37.4810 153 -37.5231 154 -37.7637 155 -37.6596
156 -38.4113 157 -38.2208 158 -37.2904 159 -37.4141 160 -36.9726
161 -37.2947 162 -37.3414 163 -37.4336 164 -37.5822 165 -37.4509
166 -38.2978 167 -38.1271 168 -37.2455 169 -37.7290 170 -37.4198
171 -37.4473 172 -37.6372 173 -37.7311 174 -38.0415 175 -37.8672
176 -38.1838 177 -38.2715 178 -37.2769 179 -37.6858 180 -37.3840
181 -37.2101 182 -37.8950 183 -38.1212 184 -38.2033 185 -37.7579
186 -38.3391 187 -38.3740 188 -37.7126 189 -37.7547 190 -37.6085
191 -37.8234 192 -36.8947 193 -37.0630 194 -37.3388 195 -37.5841
196 -39.8454 197 -36.8147
E-fermi : -0.4020 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9982 2.00000
2 -22.6764 2.00000
3 -22.6668 2.00000
4 -22.6267 2.00000
5 -22.6118 2.00000
6 -22.5746 2.00000
7 -22.5721 2.00000
8 -22.5407 2.00000
9 -22.4741 2.00000
10 -22.4483 2.00000
11 -22.4085 2.00000
12 -22.4039 2.00000
13 -22.3521 2.00000
14 -22.2939 2.00000
15 -22.2281 2.00000
16 -22.1018 2.00000
17 -22.0843 2.00000
18 -21.9857 2.00000
19 -21.9340 2.00000
20 -21.9043 2.00000
21 -21.8808 2.00000
22 -21.8666 2.00000
23 -21.7991 2.00000
24 -21.7436 2.00000
25 -21.5097 2.00000
26 -20.2876 2.00000
27 -19.9535 2.00000
28 -19.8896 2.00000
29 -19.8779 2.00000
30 -19.7770 2.00000
31 -19.7422 2.00000
32 -19.7379 2.00000
33 -19.7005 2.00000
34 -19.6544 2.00000
35 -19.3850 2.00000
36 -18.1688 2.00000
37 -18.1048 2.00000
38 -17.9759 2.00000
39 -17.9348 2.00000
40 -17.7578 2.00000
41 -17.2865 2.00000
42 -17.1359 2.00000
43 -17.1204 2.00000
44 -16.9804 2.00000
45 -16.9083 2.00000
46 -16.8501 2.00000
47 -16.7670 2.00000
48 -16.6907 2.00000
49 -16.5938 2.00000
50 -16.4088 2.00000
51 -16.0256 2.00000
52 -15.9574 2.00000
53 -15.8626 2.00000
54 -15.7554 2.00000
55 -15.6277 2.00000
56 -15.3669 2.00000
57 -15.2812 2.00000
58 -15.2544 2.00000
59 -15.0712 2.00000
60 -15.0146 2.00000
61 -14.9955 2.00000
62 -14.7876 2.00000
63 -14.7565 2.00000
64 -14.7268 2.00000
65 -14.4265 2.00000
66 -14.3417 2.00000
67 -14.2928 2.00000
68 -14.2261 2.00000
69 -14.2003 2.00000
70 -14.1797 2.00000
71 -14.0915 2.00000
72 -14.0289 2.00000
73 -13.9907 2.00000
74 -13.9745 2.00000
75 -13.9302 2.00000
76 -13.8711 2.00000
77 -13.7152 2.00000
78 -13.6492 2.00000
79 -13.4935 2.00000
80 -13.3868 2.00000
81 -13.0471 2.00000
82 -12.9241 2.00000
83 -12.8904 2.00000
84 -12.7880 2.00000
85 -12.6641 2.00000
86 -12.5704 2.00000
87 -12.5534 2.00000
88 -12.5083 2.00000
89 -12.4498 2.00000
90 -12.2892 2.00000
91 -12.1757 2.00000
92 -12.0064 2.00000
93 -11.9695 2.00000
94 -11.7492 2.00000
95 -11.7064 2.00000
96 -11.6248 2.00000
97 -11.4689 2.00000
98 -11.4547 2.00000
99 -11.3282 2.00000
100 -11.2099 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3816.43996 118.06403 -2864.98414 -157.55281 2274.20521 1154.55281
Hartree 6022.81339 9692.80946 6579.95755 -293.80895 1164.88265 226.80905
E(xc) -2772.76422 -2774.50140 -2771.94038 1.05080 5.79579 4.96504
Local -10840.94086-18533.58054-12398.41084 479.25696 -3367.39753 -1300.28313
n-local -1259.75639 -1258.79807 -1258.24586 -8.24469 0.20017 -5.27371
augment 137.11511 139.33139 140.84798 -0.37646 2.26627 0.21611
Kinetic 11614.32489 11704.76523 11658.29365 -18.34463 -81.29616 -76.58025
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8336601 -16.0955162 -18.6676701 1.9802241 -1.3436040 4.4059193
in kB -12.9351986 -10.4972404 -12.1747584 1.2914708 -0.8762772 2.8734707
external PRESSURE = -11.8690658 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.453E+02 -.289E+02 -.228E+02 -.496E+02 0.304E+02 0.264E+02 0.433E+01 -.156E+01 -.355E+01 -.946E-03 0.147E-03 0.845E-03
0.749E+02 -.207E+01 0.100E+02 -.804E+02 0.171E+01 -.118E+02 0.558E+01 0.365E+00 0.170E+01 -.157E-02 0.304E-03 0.499E-03
-.519E+02 -.362E+02 0.300E+02 0.567E+02 0.398E+02 -.303E+02 -.471E+01 -.358E+01 0.250E+00 0.409E-03 0.316E-03 0.433E-04
0.485E+02 0.324E+02 -.627E+01 -.532E+02 -.359E+02 0.648E+01 0.470E+01 0.359E+01 -.222E+00 -.250E-03 -.300E-04 -.218E-03
0.649E+02 0.181E+02 0.125E+02 -.691E+02 -.203E+02 -.162E+02 0.417E+01 0.216E+01 0.376E+01 -.683E-03 0.226E-03 -.394E-03
0.652E+02 0.124E+02 -.886E+01 -.708E+02 -.127E+02 0.104E+02 0.557E+01 0.216E+00 -.154E+01 -.131E-02 0.198E-03 0.298E-03
-.624E+02 -.317E+02 -.500E+02 0.664E+02 0.334E+02 0.539E+02 -.402E+01 -.166E+01 -.386E+01 0.774E-03 0.441E-03 0.274E-03
-.712E+02 -.795E+01 -.317E+02 0.770E+02 0.768E+01 0.304E+02 -.576E+01 0.272E+00 0.132E+01 0.109E-02 0.409E-03 -.579E-05
0.124E+02 -.741E+01 0.423E+02 -.117E+02 0.771E+01 -.482E+02 -.687E+00 -.305E+00 0.588E+01 -.874E-03 -.148E-03 0.133E-03
0.487E+02 -.343E+02 0.473E+02 -.526E+02 0.372E+02 -.505E+02 0.389E+01 -.282E+01 0.327E+01 -.288E-03 -.773E-03 0.438E-03
-.242E+01 0.149E+02 -.597E+02 0.200E+01 -.147E+02 0.654E+02 0.416E+00 -.208E+00 -.569E+01 -.258E-03 -.271E-03 0.121E-03
-.383E+02 0.285E+02 -.379E+02 0.424E+02 -.312E+02 0.411E+02 -.403E+01 0.267E+01 -.315E+01 -.208E-03 -.230E-03 0.534E-03
-.403E+02 -.252E+02 -.964E+01 0.450E+02 0.288E+02 0.974E+01 -.472E+01 -.361E+01 -.105E+00 0.436E-03 0.471E-03 -.371E-03
0.554E+02 0.320E+02 0.183E+02 -.602E+02 -.354E+02 -.184E+02 0.484E+01 0.341E+01 0.102E+00 0.161E-03 0.108E-03 -.182E-03
0.414E+02 0.311E+02 0.385E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.243E+01 0.515E-03 0.149E-03 -.450E-04
0.482E+02 0.297E+02 0.108E+02 -.541E+02 -.297E+02 -.116E+02 0.588E+01 0.212E-01 0.826E+00 0.581E-03 -.117E-03 -.345E-03
-.458E+02 -.330E+02 -.482E+02 0.486E+02 0.373E+02 0.510E+02 -.282E+01 -.426E+01 -.279E+01 0.420E-03 0.671E-03 0.418E-03
-.679E+02 -.640E+01 -.528E+02 0.737E+02 0.572E+01 0.543E+02 -.577E+01 0.675E+00 -.152E+01 0.133E-03 0.380E-03 0.268E-03
0.490E+01 -.265E+02 -.581E+02 -.654E+01 0.281E+02 0.633E+02 0.164E+01 -.168E+01 -.520E+01 0.874E-04 0.372E-03 -.991E-04
0.732E+02 0.110E+02 -.764E+00 -.789E+02 -.117E+02 0.196E+01 0.573E+01 0.749E+00 -.119E+01 -.375E-03 0.194E-03 -.332E-03
-.335E+02 -.272E+02 0.655E+02 0.350E+02 0.297E+02 -.707E+02 -.149E+01 -.250E+01 0.516E+01 0.200E-03 -.327E-03 0.115E-03
-.410E+02 -.182E+02 0.149E+02 0.468E+02 0.193E+02 -.160E+02 -.577E+01 -.107E+01 0.104E+01 -.331E-03 -.454E-03 0.806E-04
-.405E+02 0.220E+02 0.638E+02 0.428E+02 -.234E+02 -.691E+02 -.230E+01 0.138E+01 0.525E+01 -.103E-03 0.127E-04 0.513E-04
0.239E+02 -.182E+02 -.571E+02 -.262E+02 0.196E+02 0.623E+02 0.238E+01 -.139E+01 -.523E+01 0.426E-04 -.416E-04 -.351E-03
0.228E+02 0.500E+02 0.554E+02 -.229E+02 -.550E+02 -.584E+02 0.684E-01 0.504E+01 0.300E+01 -.348E-03 0.254E-03 0.441E-03
0.378E+02 0.218E+02 0.618E+02 -.413E+02 -.224E+02 -.665E+02 0.349E+01 0.621E+00 0.466E+01 -.173E-03 0.113E-02 0.628E-03
-.316E+00 -.464E+02 -.374E+02 0.217E+00 0.514E+02 0.404E+02 0.101E+00 -.507E+01 -.294E+01 -.939E-03 -.365E-03 -.107E-02
-.274E+02 -.342E+02 -.468E+02 0.307E+02 0.347E+02 0.516E+02 -.331E+01 -.485E+00 -.480E+01 -.493E-03 -.712E-04 -.234E-03
0.379E+02 -.162E+02 -.443E+02 -.399E+02 0.176E+02 0.497E+02 0.201E+01 -.141E+01 -.536E+01 0.128E-02 -.551E-03 -.708E-03
0.443E+02 -.298E+02 -.176E+02 -.491E+02 0.329E+02 0.181E+02 0.481E+01 -.313E+01 -.476E+00 0.899E-03 -.322E-03 -.204E-03
-.136E+02 0.260E+02 0.251E+02 0.158E+02 -.276E+02 -.302E+02 -.215E+01 0.154E+01 0.510E+01 -.269E-03 0.295E-03 0.348E-03
-.395E+02 0.365E+02 0.211E+02 0.444E+02 -.394E+02 -.217E+02 -.493E+01 0.294E+01 0.513E+00 -.977E-03 0.515E-03 0.125E-02
0.554E+02 0.293E+01 0.317E+02 -.609E+02 -.479E+01 -.360E+02 0.554E+01 0.185E+01 0.435E+01 -.485E-04 -.311E-03 -.307E-03
0.103E+02 -.183E+02 0.168E+02 -.132E+02 0.201E+02 -.216E+02 0.295E+01 -.180E+01 0.485E+01 0.822E-03 -.503E-03 0.891E-03
-----------------------------------------------------------------------------------------------
0.109E+02 0.388E+01 0.598E+02 -.243E-12 0.671E-12 -.927E-12 -.109E+02 -.389E+01 -.597E+02 -.443E-01 -.160E-01 -.515E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61753 5.97931 11.94409 0.003063 0.000600 0.005050
0.30612 6.68333 12.54973 -0.006871 -0.001889 -0.001101
0.39672 7.95511 11.96509 -0.002596 -0.001478 -0.000050
12.79141 8.06539 10.92876 -0.003546 -0.009962 0.002271
1.31798 8.90100 12.40076 0.005933 -0.011935 0.009007
2.12209 8.49124 13.45850 0.008061 -0.002557 0.004872
2.04174 7.21188 0.48978 0.005142 0.006741 0.000829
1.13786 6.25605 0.04142 0.007251 0.011177 -0.002913
2.88350 7.18831 1.71357 -0.006662 -0.006326 0.000692
3.01362 9.32492 0.76279 -0.008253 0.001718 -0.007864
3.64691 9.08921 3.13607 0.002855 0.003732 0.009262
4.58762 10.10773 3.27545 -0.003658 -0.001012 0.010831
4.68005 10.81882 4.47346 -0.006154 -0.002009 0.004047
3.82624 10.48989 5.52452 0.002364 -0.001830 -0.001303
2.88919 9.45709 5.39282 0.008987 0.003260 -0.011705
2.79944 8.75835 4.20284 -0.001448 -0.003606 0.003895
4.47786 12.28520 7.05226 -0.002598 0.001985 0.001344
5.86615 12.38655 7.08886 0.001540 -0.000305 0.002233
6.44535 0.04065 7.67400 0.000583 -0.001552 -0.004136
5.63286 1.04357 8.20405 0.006466 0.004990 0.007873
4.24075 0.94986 8.12392 0.000652 -0.004742 -0.005256
3.66817 13.30302 7.54411 -0.001660 0.002198 0.001456
7.16882 2.06015 9.92232 -0.004475 -0.002244 0.001540
7.29364 3.43305 10.48479 0.001052 -0.004548 -0.002636
6.35034 4.25168 9.85577 0.002552 0.005390 -0.001075
5.67033 3.45433 8.81344 -0.003134 -0.003324 -0.004496
6.15729 5.58798 10.19163 0.002820 0.003738 0.000457
7.02647 6.07044 11.16203 -0.002330 -0.001197 -0.002238
7.99141 5.25976 11.76526 0.000806 0.004369 0.001714
8.14888 3.90993 11.47184 -0.001200 0.008286 0.001543
8.84891 6.11362 12.61461 0.000822 0.000074 0.000981
7.22949 7.46608 11.63333 0.000004 0.001037 0.002468
9.28198 8.56943 12.60496 -0.004384 -0.003758 -0.003895
10.26296 8.51289 0.06268 0.004840 0.005093 0.000823
11.25467 9.48342 0.10950 0.010520 0.008315 -0.003465
11.24605 10.53423 12.73342 0.000923 0.004271 -0.005250
10.23146 10.63521 11.78142 0.016233 0.010911 0.002026
9.25195 9.65065 11.71013 0.000692 0.006015 -0.000044
12.59232 11.97413 0.46152 0.005465 0.000405 -0.004470
0.45910 12.10311 0.84394 0.004433 0.006029 0.018697
0.77159 12.50133 2.14971 -0.003324 -0.001600 -0.005012
13.20748 12.80432 3.03576 -0.001795 0.001037 -0.008670
11.87574 12.78291 2.59813 -0.001162 -0.001692 0.007380
11.56258 12.35403 1.32418 0.001821 0.004494 0.009692
12.54508 12.32584 5.32745 -0.004243 -0.004231 0.004263
12.60149 13.03706 6.60946 -0.000056 0.001627 0.000895
0.19126 0.47923 6.54732 -0.000711 0.000950 0.008045
0.67682 0.53059 5.12394 0.001734 0.000927 -0.001638
0.61461 1.16428 7.68328 -0.009190 -0.004364 0.005730
13.31312 0.96250 8.83115 -0.000764 0.001443 -0.003018
12.14485 0.20527 8.80423 0.007965 0.003813 0.000404
11.77562 12.89770 7.71336 0.007764 0.005587 -0.000247
11.44971 0.31188 10.09896 -0.005837 -0.008226 -0.018765
0.04431 1.48707 10.24626 -0.000589 -0.009554 -0.017300
11.91377 1.47445 12.25821 -0.003229 -0.003399 0.007711
10.56291 1.49013 12.65280 -0.008696 -0.001640 -0.000394
10.19490 1.93799 0.38270 0.007560 0.004677 0.001658
11.16530 2.40216 1.27206 -0.011189 0.005907 0.014325
12.51174 2.36176 0.90272 -0.006027 -0.001338 -0.003033
12.88703 1.88949 13.18645 -0.002346 -0.004922 -0.010526
9.77073 3.39449 3.04082 0.010798 -0.003028 -0.001760
8.81185 4.03789 2.25057 0.003808 -0.003264 -0.004432
7.75081 4.71626 2.85733 -0.006488 -0.001633 -0.011778
7.63656 4.75542 4.24530 -0.013953 0.004166 -0.014411
8.59010 4.09479 5.03209 -0.000714 -0.002615 -0.001309
9.64558 3.41430 4.43877 0.005183 -0.003718 -0.014925
5.40610 5.37030 5.42514 -0.007303 0.002884 0.003868
5.12881 6.50976 6.37465 -0.007130 -0.002410 -0.002730
6.23681 7.36557 6.36592 -0.009268 0.000021 -0.003301
7.18244 6.87879 5.33897 -0.002487 0.000595 -0.000498
6.37882 8.44745 7.23144 -0.006031 -0.003361 0.001543
5.30777 8.65338 8.08895 0.001051 0.003801 0.006034
4.15609 7.86442 8.05166 0.004474 0.001532 -0.000959
4.03497 6.75998 7.20472 -0.000161 -0.005648 -0.007037
3.15539 8.48385 8.96817 -0.000367 0.008429 0.003592
5.10792 9.75385 9.06204 0.004618 -0.007155 -0.001751
3.04778 10.77422 10.04379 -0.008922 -0.003656 0.000203
1.68336 10.92929 9.77501 -0.002115 0.002605 0.006263
1.01571 12.09839 10.13192 -0.003757 -0.004529 0.000056
1.72164 13.17589 10.67534 -0.003213 -0.004129 -0.002076
3.05246 12.97740 11.05908 -0.012473 0.001873 -0.001436
3.70833 11.78085 10.77005 -0.008305 -0.004853 -0.003151
1.51333 3.62159 10.07334 -0.025691 -0.005046 -0.024536
0.10625 3.06244 10.24705 0.014338 -0.005208 -0.026784
12.57533 3.59608 9.26769 0.014437 0.008694 -0.009194
12.96785 4.30408 8.18249 0.012724 -0.002674 0.013445
0.90503 4.51923 7.88997 -0.018248 -0.009148 0.022519
1.86829 4.16509 8.77064 -0.024082 -0.014664 0.011610
11.08489 5.87815 7.97932 -0.009365 0.012836 0.001878
10.87342 7.00019 7.05889 0.003730 -0.011596 -0.001827
11.51171 6.70769 5.84419 0.001571 -0.002309 0.010243
12.29526 5.46030 6.03283 -0.007644 0.007963 -0.000898
11.38375 7.52880 4.72614 -0.004132 -0.001675 0.013970
10.62732 8.67704 4.94000 -0.003223 -0.002531 0.006802
10.10736 9.01422 6.19185 0.000446 0.004713 0.000540
10.18991 8.18361 7.29751 0.008370 -0.012667 -0.008076
9.32863 10.26117 6.06318 0.009657 -0.001471 -0.011769
10.09246 9.65697 3.95867 -0.001568 0.003368 -0.011661
8.61057 11.68986 4.17572 0.009356 -0.011009 0.004672
7.82205 11.58066 3.02606 0.006499 -0.004650 0.001420
7.03753 12.65573 2.60706 -0.004881 -0.002775 -0.005752
7.04323 0.37348 3.35122 -0.000205 0.010572 0.006600
7.87429 0.49498 4.47077 0.001246 0.000674 0.000267
8.65832 12.90155 4.87798 0.003944 -0.003903 -0.002411
5.59384 1.73203 1.95350 -0.000921 -0.000433 -0.012346
4.41072 2.46692 2.06971 -0.007729 0.006529 -0.008046
3.75586 2.87250 0.90951 0.003514 0.000061 0.012738
4.26183 2.54093 13.18712 -0.001176 0.007458 -0.003269
5.44250 1.80443 13.09539 0.003308 -0.005565 0.009006
6.12751 1.40608 0.70447 0.012911 -0.011805 0.009124
12.08065 6.86798 11.02325 0.001856 0.016327 -0.006998
3.38538 8.50653 1.86507 -0.006832 0.004784 -0.001555
6.19136 2.15097 8.89709 0.000007 0.002517 0.000896
8.42160 7.45242 12.40129 -0.003301 -0.011901 -0.003069
13.38263 13.01906 4.43480 -0.010093 -0.008032 -0.015713
12.27417 1.05582 10.94258 -0.008206 0.010004 0.015135
6.71564 5.62798 4.91461 -0.009979 0.005884 0.002209
3.75327 9.65427 9.50256 0.000304 -0.004011 -0.000400
12.04662 5.03771 7.38341 0.007173 -0.010230 -0.003933
9.30146 10.57000 4.69910 -0.006181 0.001155 -0.000344
3.79725 11.11197 6.74748 0.002471 0.007239 0.006010
12.19701 4.85526 12.18664 0.000511 -0.008751 0.003405
12.54739 8.96894 10.14161 0.001542 -0.002772 0.003584
3.07579 6.26289 2.48752 -0.000402 0.002024 -0.001311
3.32572 10.49607 0.61594 0.002463 -0.006011 0.000318
12.27606 11.47777 12.74213 -0.005008 -0.007154 -0.016603
7.73314 1.04065 10.27979 0.000537 0.003189 0.003941
4.82746 3.83185 8.01068 0.002806 0.004860 -0.002423
9.76507 5.75053 13.33497 -0.002541 0.009787 0.005038
6.53115 8.44168 11.40144 -0.000137 -0.002037 0.003059
10.91699 2.78337 2.58320 -0.000021 -0.003226 0.005457
11.92996 11.29628 5.08386 -0.002541 -0.002315 -0.003486
1.51448 1.25929 4.62465 0.001699 0.001898 0.001008
10.34029 13.31788 10.34858 -0.002877 0.001516 0.002261
2.29476 3.67710 11.02900 0.014819 0.001297 0.011385
1.22291 0.99381 10.88758 0.005564 0.007184 0.003347
4.70850 4.42036 5.13622 0.000186 0.004318 -0.002915
8.17947 7.43859 4.90393 -0.003341 -0.001703 -0.002742
2.02070 8.07757 9.19049 -0.006255 -0.008818 -0.001386
5.91696 10.59911 9.39696 -0.003336 -0.003314 -0.005513
6.22778 1.45283 3.15085 0.010017 -0.006175 0.008436
10.53827 5.67820 9.06286 0.000426 0.000756 0.003512
13.03668 4.88819 5.25339 -0.004375 0.004374 -0.006073
8.77419 10.88201 6.96675 -0.003508 0.000808 0.008588
10.23481 9.67039 2.75076 -0.003229 0.007597 0.002533
1.36457 9.90557 11.98579 -0.000594 0.001842 -0.002236
1.03878 5.27232 0.50087 0.000060 -0.001378 0.006914
5.22429 10.37241 2.43430 0.006741 0.005852 -0.003605
5.39537 11.63310 4.56901 0.012109 0.011563 -0.001570
2.21357 9.24233 6.22106 -0.006347 0.003269 0.001734
2.05401 7.97206 4.08874 -0.010633 -0.002977 0.001181
6.51108 11.58319 6.73981 -0.004313 0.002721 -0.000063
7.52852 0.09851 7.76730 0.007515 -0.004906 0.001302
3.61715 1.72919 8.55535 -0.007630 0.001846 0.004581
2.59060 13.15917 7.53374 0.008447 0.000124 0.000073
5.40886 6.21096 9.70409 0.006605 0.000120 -0.001260
8.91648 3.29772 11.94515 -0.002179 0.004576 0.004912
10.26693 7.70692 0.78828 0.001125 -0.001399 0.004592
12.01343 9.43913 0.88930 -0.000878 0.006610 -0.001842
10.20149 11.48183 11.09813 0.011310 -0.003195 0.001218
8.46599 9.73602 10.96101 0.002229 0.001398 -0.009449
1.25835 11.84146 0.15106 0.012729 -0.003038 -0.001658
1.81151 12.53258 2.47586 0.008720 -0.001181 -0.005711
11.07516 13.07716 3.27657 0.003411 0.000924 -0.006882
10.52480 12.28727 1.00059 0.002217 0.001926 0.000257
1.48348 1.82031 7.65426 -0.005725 -0.006805 0.000244
10.90869 12.23478 7.74364 0.005873 0.004650 -0.006200
9.79673 1.11869 11.97441 0.002984 0.000587 0.003335
9.14617 1.90286 0.67594 -0.006343 -0.003270 -0.004746
13.26822 2.67784 1.62252 0.008184 -0.001384 0.000935
0.47471 1.84530 12.93493 0.010969 0.001341 0.002239
8.92915 4.07645 1.17070 -0.001756 -0.000536 0.007491
7.02466 5.24932 2.24195 -0.003659 0.004147 -0.001961
8.51056 4.13817 6.12054 0.002452 0.001151 0.005942
10.40243 2.91049 5.04141 0.009400 -0.003100 0.000990
7.25077 9.10073 7.24188 0.004338 0.003064 -0.003635
3.14283 6.13816 7.18709 -0.007362 -0.000267 0.000427
1.10728 10.12897 9.31696 0.004258 0.008605 0.004325
13.41646 12.12391 9.97283 0.007863 0.001033 0.000430
3.58301 0.30754 11.57501 -0.001495 -0.001844 -0.000254
4.74896 11.66019 11.05799 0.001618 -0.000569 0.003239
13.25995 3.36712 11.25942 -0.000871 0.003458 0.013681
11.51917 3.43938 9.48235 -0.000906 -0.003732 0.005505
1.17097 4.99886 6.94828 0.003044 0.000402 -0.018510
2.92030 4.37208 8.58094 0.018047 0.001737 -0.008939
11.81281 7.27380 3.75633 -0.006799 0.004023 0.004782
9.74351 8.43149 8.26103 -0.002709 0.003716 -0.007494
7.79772 10.64228 2.47295 0.002912 -0.007972 0.002796
6.38793 12.54234 1.74038 0.003440 -0.000068 0.003749
7.86160 1.43223 5.02323 0.000294 0.003234 0.000416
9.28324 12.99423 5.76360 0.002759 -0.000984 0.007765
4.03771 2.72410 3.06248 0.005047 0.002283 -0.008578
2.84206 3.46191 0.99487 -0.016402 0.007196 0.006520
5.84874 1.52225 12.12389 -0.003044 -0.006679 -0.000931
7.06144 0.85198 0.61917 -0.001009 0.003627 -0.004142
11.30103 6.61321 10.40780 0.007541 -0.005820 0.003048
3.73431 2.86176 12.29095 -0.011005 -0.002192 0.007596
-----------------------------------------------------------------------------------
total drift: -0.010179 -0.024251 0.067135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6317652162 eV
energy without entropy= -1428.6802915187 energy(sigma->0) = -1428.64794065
d Force = 0.4793425E-03[ 0.319E-03, 0.639E-03] d Energy = 0.5471576E-03-0.678E-04
d Force =-0.4817297E+00[-0.481E+00,-0.482E+00] d Ewald =-0.4817298E+00 0.794E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000547 1 .order -0.000479 -0.000639 -0.000319
(g-gl).g = 0.257E-02 g.g = 0.266E-02 gl.gl = 0.253E-02
g(Force) = 0.266E-02 g(Stress)= 0.000E+00 ortho =-0.421E-04
gamma = 1.01619
trial = 0.24397
opt step = 0.33294 (harmonic = 0.48721) maximal distance =0.00157182
next E = -1428.631827 (d E = -0.00061)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7768307E-04 (-0.2716620E-02)
number of electron 692.0000051 magnetization
augmentation part 29.5108323 magnetization
free energy = -0.142863184275E+04 energy without entropy= -0.142868041131E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.4667818E-04 (-0.5767864E-04)
number of electron 692.0000051 magnetization
augmentation part 29.5108186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9827
0.9827
free energy = -0.142863188943E+04 energy without entropy= -0.142868044716E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2908149E-05 (-0.1203497E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5108186 magnetization
free energy = -0.142863188652E+04 energy without entropy= -0.142868046687E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1535 2 -55.2479 3 -55.2663 4 -57.1749 5 -55.1132
6 -55.3171 7 -55.3328 8 -55.2167 9 -57.2556 10 -57.2770
11 -55.3662 12 -54.4488 13 -54.3296 14 -55.8802 15 -54.3822
16 -54.4986 17 -55.6890 18 -54.2665 19 -54.3674 20 -55.4067
21 -54.4215 22 -54.2600 23 -57.4284 24 -55.5382 25 -55.5339
26 -57.4695 27 -55.4378 28 -55.5432 29 -55.5093 30 -55.3574
31 -57.4044 32 -57.4503 33 -55.3214 34 -54.1316 35 -54.0825
36 -55.4457 37 -53.8930 38 -54.1515 39 -55.5835 40 -54.1498
41 -54.3208 42 -55.2677 43 -54.2814 44 -54.1400 45 -57.3185
46 -55.3454 47 -55.4254 48 -57.3102 49 -55.2928 50 -55.4964
51 -55.2662 52 -55.2137 53 -56.9542 54 -57.5097 55 -55.3800
56 -54.2126 57 -54.3027 58 -55.7104 59 -54.1838 60 -54.2820
61 -55.9911 62 -54.4010 63 -54.5708 64 -55.4134 65 -54.6734
66 -54.5155 67 -57.2311 68 -55.4007 69 -55.4002 70 -57.2921
71 -55.2404 72 -55.3427 73 -55.3943 74 -55.3233 75 -57.3330
76 -57.1734 77 -55.3180 78 -54.1838 79 -54.2382 80 -55.7616
81 -54.1489 82 -54.1970 83 -56.4691 84 -55.0520 85 -55.0431
86 -56.0599 87 -55.1967 88 -54.6356 89 -57.8849 90 -55.6144
91 -55.6210 92 -57.7332 93 -55.4277 94 -55.4551 95 -55.4377
96 -55.4160 97 -57.3607 98 -57.3056 99 -55.4596 100 -54.5543
101 -54.4407 102 -55.8774 103 -54.3244 104 -54.5305 105 -55.4743
106 -53.8034 107 -53.8647 108 -53.6605 109 -53.9880 110 -54.0597
111 -70.2752 112 -70.6343 113 -70.9088 114 -70.8766 115 -70.7010
116 -70.5782 117 -70.6094 118 -70.7006 119 -71.2048 120 -70.8079
121 -77.2703 122 -75.8441 123 -75.8198 124 -75.9565 125 -76.0128
126 -76.8725 127 -76.1025 128 -76.1897 129 -76.1441 130 -76.1536
131 -77.3023 132 -76.0979 133 -75.9450 134 -75.5356 135 -75.7718
136 -77.1949 137 -75.8608 138 -76.0271 139 -76.0161 140 -75.8814
141 -77.1477 142 -76.7047 143 -76.4565 144 -76.0758 145 -75.9962
146 -37.9662 147 -38.1289 148 -37.6345 149 -37.6445 150 -37.7683
151 -37.7770 152 -37.4810 153 -37.5233 154 -37.7639 155 -37.6599
156 -38.4107 157 -38.2201 158 -37.2900 159 -37.4138 160 -36.9727
161 -37.2947 162 -37.3402 163 -37.4323 164 -37.5824 165 -37.4509
166 -38.2977 167 -38.1277 168 -37.2445 169 -37.7283 170 -37.4190
171 -37.4462 172 -37.6369 173 -37.7321 174 -38.0420 175 -37.8658
176 -38.1831 177 -38.2715 178 -37.2772 179 -37.6862 180 -37.3839
181 -37.2097 182 -37.8947 183 -38.1213 184 -38.2055 185 -37.7566
186 -38.3387 187 -38.3740 188 -37.7138 189 -37.7542 190 -37.6066
191 -37.8229 192 -36.8946 193 -37.0616 194 -37.3389 195 -37.5843
196 -39.8453 197 -36.8168
E-fermi : -0.4022 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9982 2.00000
2 -22.6758 2.00000
3 -22.6657 2.00000
4 -22.6270 2.00000
5 -22.6098 2.00000
6 -22.5746 2.00000
7 -22.5716 2.00000
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100 -11.2100 2.00000
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122 -10.0067 2.00000
123 -9.9213 2.00000
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268 -4.3963 2.00000
269 -4.3449 2.00000
270 -4.3194 2.00000
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280 -3.7098 2.00000
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290 -2.9861 2.00000
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326 -1.7935 2.00000
327 -1.7794 2.00000
328 -1.7494 2.00000
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342 -0.9000 2.00244
343 -0.7302 2.04245
344 -0.6435 2.07081
345 -0.5595 1.97292
346 -0.5399 1.91138
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348 0.5891 -0.00000
349 0.7850 -0.00000
350 0.8413 -0.00000
351 1.0211 -0.00000
352 1.1437 -0.00000
353 1.5988 -0.00000
354 1.6262 -0.00000
355 1.7726 -0.00000
356 1.7950 -0.00000
357 1.8410 -0.00000
358 1.9098 -0.00000
359 1.9204 -0.00000
360 2.1121 -0.00000
361 2.1729 -0.00000
362 2.6818 -0.00000
363 2.9235 -0.00000
364 3.0194 -0.00000
365 3.0292 -0.00000
366 3.0751 -0.00000
367 3.1727 -0.00000
368 3.1889 -0.00000
369 3.2314 -0.00000
370 3.2996 -0.00000
371 3.3181 -0.00000
372 3.3544 -0.00000
373 3.3825 -0.00000
374 3.4800 -0.00000
375 3.5473 -0.00000
376 3.5485 -0.00000
377 3.5837 -0.00000
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379 3.6864 -0.00000
380 3.7769 -0.00000
381 3.8173 -0.00000
382 3.9907 -0.00000
383 4.0699 -0.00000
384 4.1685 -0.00000
385 4.3932 -0.00000
386 4.5660 -0.00000
387 4.6112 -0.00000
388 4.6284 -0.00000
389 4.6597 -0.00000
390 4.6775 -0.00000
391 4.7244 -0.00000
392 4.7600 -0.00000
393 4.8047 -0.00000
394 4.8275 -0.00000
395 4.8664 -0.00000
396 4.9390 0.00000
397 4.9585 0.00000
398 4.9838 0.00000
399 5.0058 0.00000
400 5.0262 0.00000
401 5.0396 0.00000
402 5.0923 0.00000
403 5.1046 0.00000
404 5.1343 0.00000
405 5.2167 0.00000
406 5.2462 0.00000
407 5.3708 0.00000
408 5.4096 0.00000
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410 5.5306 0.00000
411 5.6036 0.00000
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416 5.9392 0.00000
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420 6.1759 0.00000
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431 6.7034 0.00000
432 6.7159 0.00000
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447 7.1925 0.00000
448 7.2261 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.130 -4.360 -0.451 -0.034 -0.312 -0.105 -0.004 -0.069
-4.360 2.234 0.285 0.054 0.239 0.067 0.003 0.045
-0.451 0.285 1.888 -0.198 0.247 0.204 -0.039 0.035
-0.034 0.054 -0.198 1.402 0.210 -0.039 0.119 0.027
-0.312 0.239 0.247 0.210 1.523 0.035 0.028 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3816.77500 117.84604 -2864.25565 -157.24003 2274.10496 1154.99471
Hartree 6022.77702 9692.76907 6580.17711 -293.64593 1164.82702 227.11971
E(xc) -2772.76169 -2774.49873 -2771.93425 1.05125 5.79553 4.96590
Local -10840.61707-18533.36008-12399.29434 478.79648 -3367.25030 -1301.01617
n-local -1259.74443 -1258.78671 -1258.24121 -8.24791 0.20369 -5.27552
augment 137.11525 139.33128 140.84727 -0.37619 2.26632 0.21524
Kinetic 11614.34151 11704.77087 11658.20954 -18.35270 -81.29408 -76.59633
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8500276 -16.1138824 -18.6771372 1.9849691 -1.3468596 4.4075539
in kB -12.9458732 -10.5092186 -12.1809327 1.2945654 -0.8784004 2.8745368
external PRESSURE = -11.8786748 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.108E+02 0.387E+01 0.597E+02 0.757E-12 0.604E-13 0.639E-13 -.109E+02 -.391E+01 -.597E+02 0.141E-01 0.622E-02 0.299E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61764 5.97924 11.94424 0.001024 -0.002745 0.004773
0.30612 6.68331 12.54990 -0.006269 -0.002592 0.000275
0.39674 7.95505 11.96520 -0.003039 -0.002568 0.000089
12.79150 8.06520 10.92886 -0.003902 -0.006856 0.000211
1.31799 8.90090 12.40079 0.008836 -0.010817 0.011629
2.12212 8.49120 13.45865 0.006866 0.000773 0.001634
2.04175 7.21196 0.48999 0.002246 0.002950 -0.000149
1.13782 6.25605 0.04158 0.008893 0.013744 -0.000364
2.88347 7.18842 1.71375 -0.005356 -0.006361 0.006268
3.01370 9.32496 0.76280 -0.007747 0.001698 -0.004702
3.64690 9.08942 3.13620 -0.000069 0.002540 0.009494
4.58764 10.10787 3.27560 -0.002167 -0.000872 0.007531
4.68007 10.81893 4.47355 -0.007147 -0.001716 0.006711
3.82620 10.49003 5.52461 0.002603 -0.001664 -0.001564
2.88907 9.45731 5.39294 0.009281 0.003080 -0.015273
2.79929 8.75857 4.20291 -0.001555 -0.002424 0.005303
4.47797 12.28537 7.05242 -0.005874 -0.000945 -0.001212
5.86626 12.38670 7.08890 -0.000298 -0.001245 0.003667
6.44543 0.04075 7.67413 0.002940 -0.001351 -0.004451
5.63299 1.04369 8.20413 0.004930 0.005341 0.009390
4.24087 0.95001 8.12407 -0.000697 -0.004653 -0.006083
3.66821 13.30324 7.54415 0.001848 0.000898 0.002992
7.16877 2.06020 9.92257 -0.006563 -0.001254 0.001736
7.29362 3.43310 10.48495 0.000244 -0.003959 -0.003504
6.35049 4.25177 9.85571 0.004823 0.007135 0.000016
5.67054 3.45444 8.81341 -0.002452 -0.003454 -0.004263
6.15760 5.58812 10.19145 0.002314 0.003656 -0.001270
7.02665 6.07054 11.16195 -0.001514 0.001269 -0.002500
7.99149 5.25991 11.76535 -0.000186 0.000050 0.000118
8.14879 3.90999 11.47198 0.001488 0.009339 0.005591
8.84896 6.11378 12.61464 0.002028 -0.000925 0.001316
7.22971 7.46624 11.63313 -0.000916 0.001204 0.000287
9.28218 8.56955 12.60485 -0.005383 -0.004965 -0.004152
10.26304 8.51309 0.06274 0.001531 0.003224 -0.000320
11.25470 9.48356 0.10953 0.014193 0.009119 -0.001248
11.24631 10.53424 12.73327 0.002672 0.007033 -0.004301
10.23179 10.63522 11.78124 0.016369 0.010429 -0.002003
9.25226 9.65068 11.70989 0.002690 0.005432 0.000257
12.59268 11.97421 0.46143 -0.000945 -0.000404 -0.004288
0.45936 12.10307 0.84406 0.009195 0.004912 0.011050
0.77171 12.50135 2.14973 0.006043 -0.001491 -0.001596
13.20764 12.80436 3.03574 -0.004351 0.001415 -0.007662
11.87591 12.78300 2.59810 -0.001506 -0.003171 0.001205
11.56279 12.35407 1.32403 0.006852 0.007246 0.013389
12.54503 12.32583 5.32736 -0.003200 -0.003226 0.004294
12.60142 13.03703 6.60936 -0.000410 0.002354 0.002467
0.19124 0.47917 6.54733 -0.000326 0.000132 0.006419
0.67690 0.53050 5.12397 0.001765 0.000990 -0.001337
0.61459 1.16415 7.68330 -0.008156 -0.004749 0.005632
13.31308 0.96239 8.83111 -0.001084 0.001453 0.000334
12.14479 0.20525 8.80428 0.006866 0.000842 -0.006905
11.77553 12.89768 7.71323 0.009361 0.008817 0.004343
11.44959 0.31194 10.09887 -0.006739 -0.007965 -0.016783
0.04427 1.48698 10.24626 0.000040 -0.010539 -0.017514
11.91362 1.47446 12.25810 -0.001281 -0.003190 0.008203
10.56282 1.49020 12.65274 -0.013323 -0.001226 -0.002654
10.19486 1.93820 0.38262 0.004029 0.003697 0.001084
11.16529 2.40222 1.27201 -0.012235 0.007666 0.015357
12.51170 2.36181 0.90264 -0.004038 -0.002173 -0.003082
12.88690 1.88941 13.18635 0.001380 -0.002846 -0.008359
9.77062 3.39460 3.04082 0.013620 -0.005182 -0.005939
8.81172 4.03784 2.25049 0.001704 -0.002036 -0.007990
7.75055 4.71619 2.85714 -0.005416 -0.003047 -0.012785
7.63640 4.75539 4.24505 -0.019073 0.006869 -0.008388
8.58986 4.09492 5.03201 0.000665 -0.003705 -0.003446
9.64538 3.41446 4.43870 0.008513 -0.005295 -0.010562
5.40594 5.37029 5.42495 -0.011837 -0.000540 0.003951
5.12868 6.50974 6.37450 -0.011456 -0.003010 -0.002029
6.23664 7.36553 6.36576 -0.010279 0.001689 -0.003732
7.18230 6.87872 5.33884 -0.003662 0.002365 0.001543
6.37864 8.44741 7.23128 -0.007424 -0.002310 0.002570
5.30755 8.65334 8.08885 0.003929 0.003832 0.002477
4.15589 7.86439 8.05154 0.004528 0.000197 -0.002501
4.03482 6.75992 7.20463 0.000057 -0.006155 -0.008508
3.15528 8.48376 8.96802 -0.006080 0.007631 0.005257
5.10771 9.75379 9.06184 0.008383 -0.003661 -0.000679
3.04764 10.77404 10.04359 -0.009081 -0.001665 0.002162
1.68321 10.92915 9.77493 -0.003117 0.001748 0.005202
1.01557 12.09823 10.13188 -0.003401 -0.004461 0.000696
1.72152 13.17572 10.67532 -0.004228 -0.004337 -0.001746
3.05232 12.97722 11.05903 -0.012420 -0.001275 -0.002330
3.70818 11.78064 10.76992 -0.009470 -0.003603 -0.002956
1.51359 3.62135 10.07304 -0.034027 -0.010060 -0.023506
0.10637 3.06225 10.24706 0.015557 -0.002394 -0.029331
12.57539 3.59606 9.26780 0.016444 0.008368 -0.009405
12.96786 4.30399 8.18252 0.011793 -0.002189 0.012409
0.90494 4.51910 7.88972 -0.016718 -0.015482 0.031230
1.86822 4.16477 8.77038 -0.017604 -0.012637 0.005061
11.08484 5.87812 7.97939 -0.006467 0.011803 0.002154
10.87344 7.00013 7.05898 0.001041 -0.009289 -0.000924
11.51160 6.70766 5.84427 0.003020 -0.004770 0.011318
12.29514 5.46025 6.03292 -0.003916 0.003525 -0.005018
11.38363 7.52874 4.72627 -0.003334 -0.002228 0.011907
10.62726 8.67700 4.94009 -0.002253 -0.004839 0.006186
10.10736 9.01416 6.19190 -0.000255 0.005031 0.003372
10.18991 8.18359 7.29755 0.009268 -0.014377 -0.006399
9.32866 10.26107 6.06330 0.006745 0.002317 -0.008119
10.09240 9.65682 3.95877 -0.001630 0.005008 -0.011681
8.61057 11.68982 4.17580 0.009855 -0.014206 0.005476
7.82204 11.58062 3.02607 0.007695 0.000866 0.006873
7.03761 12.65584 2.60707 -0.004450 -0.004217 -0.005170
7.04340 0.37358 3.35128 -0.002454 0.008999 0.002335
7.87442 0.49495 4.47073 0.002158 0.008412 0.005986
8.65836 12.90151 4.87807 0.005465 -0.005100 -0.001429
5.59391 1.73216 1.95346 -0.001018 -0.001529 -0.007663
4.41074 2.46703 2.06984 -0.002685 0.004938 -0.006157
3.75590 2.87252 0.90966 -0.002814 0.003743 0.011822
4.26161 2.54087 13.18717 0.003830 0.003258 0.003921
5.44225 1.80430 13.09537 0.001578 -0.005720 0.011967
6.12742 1.40593 0.70450 0.010523 -0.009127 0.006185
12.08078 6.86780 11.02335 0.002104 0.015850 -0.006917
3.38538 8.50670 1.86526 -0.008321 0.002919 -0.005384
6.19148 2.15107 8.89723 -0.000546 0.001869 -0.000577
8.42170 7.45252 12.40118 -0.000501 -0.008026 -0.002238
13.38269 13.01903 4.43476 -0.009075 -0.007642 -0.014281
12.27403 1.05587 10.94253 -0.008722 0.009460 0.014220
6.71538 5.62799 4.91453 -0.006003 0.001697 -0.004050
3.75313 9.65415 9.50241 -0.001751 -0.004575 -0.000869
12.04664 5.03761 7.38349 0.003576 -0.007600 -0.003980
9.30152 10.56984 4.69930 -0.010424 0.006588 -0.003907
3.79723 11.11200 6.74756 0.005255 0.012783 0.009619
12.19714 4.85513 12.18674 0.002507 -0.006906 0.003863
12.54746 8.96874 10.14168 0.002094 -0.004157 0.003758
3.07575 6.26306 2.48784 -0.001938 0.005161 -0.002020
3.32588 10.49610 0.61593 0.003177 -0.006735 -0.000629
12.27638 11.47779 12.74202 -0.003650 -0.008028 -0.015655
7.73282 1.04065 10.28021 -0.000370 0.000967 0.007649
4.82775 3.83199 8.01060 0.003446 0.005988 -0.004750
9.76514 5.75073 13.33501 -0.002603 0.010729 0.005129
6.53148 8.44189 11.40099 0.003562 -0.002186 0.000205
10.91705 2.78348 2.58315 -0.002700 -0.000962 0.007446
11.92993 11.29630 5.08374 -0.003303 -0.002729 -0.004327
1.51461 1.25920 4.62474 0.002810 0.000986 0.001587
10.34013 13.31800 10.34848 -0.003740 0.002781 0.001306
2.29502 3.67666 11.02861 0.021270 -0.001264 0.012146
1.22280 0.99365 10.88763 0.005168 0.005125 0.003608
4.70832 4.42025 5.13606 0.002202 0.008730 -0.002977
8.17942 7.43846 4.90394 -0.002684 -0.002681 -0.003438
2.02054 8.07746 9.19041 -0.003116 -0.008001 -0.003045
5.91677 10.59913 9.39672 -0.005977 -0.003983 -0.007902
6.22801 1.45302 3.15093 0.009687 -0.005265 0.005959
10.53832 5.67824 9.06298 0.000545 0.000934 0.004013
13.03655 4.88802 5.25340 -0.008689 0.006213 -0.003138
8.77419 10.88204 6.96690 -0.000671 -0.002332 0.005714
10.23468 9.67031 2.75085 -0.004193 0.006568 0.002396
1.36468 9.90546 11.98580 -0.000770 0.001518 -0.002332
1.03881 5.27238 0.50111 -0.000312 -0.001912 0.007072
5.22432 10.37245 2.43433 0.005677 0.005629 -0.001376
5.39546 11.63311 4.56917 0.012578 0.012272 -0.001453
2.21347 9.24256 6.22115 -0.007250 0.003270 0.002897
2.05379 7.97228 4.08884 -0.009607 -0.001794 0.000925
6.51114 11.58328 6.73995 -0.003775 0.002623 -0.000232
7.52861 0.09860 7.76749 0.006986 -0.004991 0.001295
3.61724 1.72933 8.55552 -0.006836 0.001616 0.004681
2.59068 13.15930 7.53390 0.007518 0.000372 -0.000064
5.40927 6.21118 9.70379 0.007718 -0.000457 -0.000938
8.91633 3.29775 11.94550 -0.003653 0.005412 0.003960
10.26682 7.70714 0.78839 0.001594 -0.000485 0.004506
12.01340 9.43927 0.88941 -0.001270 0.006997 -0.002184
10.20191 11.48173 11.09776 0.011696 -0.003731 0.001975
8.46638 9.73600 10.96068 0.002492 0.001384 -0.009439
1.25868 11.84143 0.15103 0.009887 -0.001912 0.002357
1.81177 12.53253 2.47600 0.003473 -0.001254 -0.007304
11.07532 13.07728 3.27645 0.002395 0.001455 -0.005700
10.52510 12.28744 1.00037 -0.000219 0.001720 -0.000614
1.48354 1.82007 7.65436 -0.005632 -0.006651 0.000157
10.90863 12.23481 7.74360 0.004431 0.003514 -0.006633
9.79655 1.11886 11.97423 0.005247 0.001708 0.006026
9.14605 1.90302 0.67588 -0.003911 -0.002708 -0.005253
13.26819 2.67781 1.62255 0.007310 -0.001782 -0.000664
0.47468 1.84527 12.93486 0.008558 0.001039 0.002425
8.92898 4.07643 1.17054 -0.001559 -0.001059 0.010304
7.02435 5.24919 2.24177 -0.003520 0.003776 -0.002170
8.51036 4.13833 6.12043 0.001919 0.001464 0.006527
10.40233 2.91070 5.04144 0.007237 -0.001628 -0.000639
7.25063 9.10067 7.24174 0.003869 0.003048 -0.003588
3.14268 6.13803 7.18704 -0.006389 0.000525 0.000396
1.10714 10.12883 9.31685 0.004205 0.008871 0.004670
13.41632 12.12375 9.97289 0.007688 0.000859 0.000364
3.58287 0.30730 11.57497 -0.000910 -0.001027 0.000442
4.74881 11.65995 11.05781 0.002288 -0.000648 0.003539
13.26021 3.36703 11.25943 -0.000502 0.003487 0.014267
11.51926 3.43948 9.48254 -0.002164 -0.003893 0.005883
1.17080 4.99860 6.94816 0.004435 0.002817 -0.023466
2.92037 4.37171 8.58052 0.013805 0.000616 -0.008366
11.81273 7.27366 3.75649 -0.007119 0.004295 0.004830
9.74356 8.43146 8.26111 -0.002583 0.003859 -0.008038
7.79764 10.64229 2.47311 0.002828 -0.011268 0.000435
6.38801 12.54237 1.74036 0.004176 0.000743 0.004902
7.86173 1.43239 5.02329 0.000616 -0.002925 -0.003078
9.28321 12.99424 5.76383 0.001448 -0.001539 0.005590
4.03800 2.72434 3.06276 0.005430 0.001817 -0.011284
2.84202 3.46205 0.99519 -0.012601 0.004811 0.005682
5.84830 1.52202 12.12385 -0.002475 -0.007198 -0.001444
7.06136 0.85186 0.61905 -0.001268 0.003401 -0.003504
11.30114 6.61307 10.40791 0.007757 -0.006125 0.003321
3.73402 2.86158 12.29123 -0.013791 -0.000447 0.002609
-----------------------------------------------------------------------------------
total drift: -0.020698 -0.027122 0.047405
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6318865210 eV
energy without entropy= -1428.6804668709 energy(sigma->0) = -1428.64807997
d Force = 0.1100310E-03[ 0.104E-03, 0.116E-03] d Energy = 0.1213048E-03-0.113E-04
d Force =-0.1754563E+00[-0.175E+00,-0.176E+00] d Ewald =-0.1754567E+00 0.381E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4487563E-04 (-0.1069809E-01)
number of electron 692.0000049 magnetization
augmentation part 29.5103285 magnetization
free energy = -0.142863184455E+04 energy without entropy= -0.142868041480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1739890E-03 (-0.2200356E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5102917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0045
1.0045
free energy = -0.142863201854E+04 energy without entropy= -0.142868062194E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1195090E-04 (-0.5323185E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
0.9729 2.0933
free energy = -0.142863200659E+04 energy without entropy= -0.142868062887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3717869E-06 (-0.2516230E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5103845 magnetization
free energy = -0.142863200696E+04 energy without entropy= -0.142868062359E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1533 2 -55.2480 3 -55.2665 4 -57.1750 5 -55.1137
6 -55.3178 7 -55.3335 8 -55.2170 9 -57.2556 10 -57.2769
11 -55.3654 12 -54.4481 13 -54.3287 14 -55.8794 15 -54.3812
16 -54.4981 17 -55.6892 18 -54.2669 19 -54.3675 20 -55.4070
21 -54.4218 22 -54.2605 23 -57.4280 24 -55.5377 25 -55.5335
26 -57.4692 27 -55.4378 28 -55.5431 29 -55.5093 30 -55.3574
31 -57.4046 32 -57.4504 33 -55.3222 34 -54.1321 35 -54.0831
36 -55.4466 37 -53.8935 38 -54.1521 39 -55.5842 40 -54.1501
41 -54.3208 42 -55.2680 43 -54.2819 44 -54.1409 45 -57.3186
46 -55.3455 47 -55.4255 48 -57.3101 49 -55.2929 50 -55.4964
51 -55.2664 52 -55.2137 53 -56.9539 54 -57.5093 55 -55.3801
56 -54.2127 57 -54.3029 58 -55.7103 59 -54.1841 60 -54.2824
61 -55.9919 62 -54.4022 63 -54.5715 64 -55.4145 65 -54.6746
66 -54.5171 67 -57.2307 68 -55.4004 69 -55.3998 70 -57.2928
71 -55.2408 72 -55.3426 73 -55.3938 74 -55.3230 75 -57.3323
76 -57.1733 77 -55.3176 78 -54.1831 79 -54.2377 80 -55.7612
81 -54.1489 82 -54.1970 83 -56.4689 84 -55.0515 85 -55.0432
86 -56.0599 87 -55.1967 88 -54.6356 89 -57.8853 90 -55.6145
91 -55.6212 92 -57.7335 93 -55.4279 94 -55.4550 95 -55.4376
96 -55.4160 97 -57.3603 98 -57.3058 99 -55.4599 100 -54.5546
101 -54.4409 102 -55.8767 103 -54.3243 104 -54.5308 105 -55.4736
106 -53.8034 107 -53.8650 108 -53.6599 109 -53.9884 110 -54.0600
111 -70.2760 112 -70.6337 113 -70.9086 114 -70.8772 115 -70.7011
116 -70.5781 117 -70.6100 118 -70.7009 119 -71.2048 120 -70.8081
121 -77.2692 122 -75.8432 123 -75.8201 124 -75.9558 125 -76.0125
126 -76.8717 127 -76.1025 128 -76.1900 129 -76.1440 130 -76.1533
131 -77.3024 132 -76.0980 133 -75.9449 134 -75.5349 135 -75.7727
136 -77.1955 137 -75.8589 138 -76.0283 139 -76.0142 140 -75.8812
141 -77.1445 142 -76.7050 143 -76.4558 144 -76.0742 145 -75.9970
146 -37.9664 147 -38.1293 148 -37.6332 149 -37.6440 150 -37.7683
151 -37.7760 152 -37.4814 153 -37.5229 154 -37.7636 155 -37.6610
156 -38.4101 157 -38.2188 158 -37.2903 159 -37.4134 160 -36.9724
161 -37.2951 162 -37.3376 163 -37.4292 164 -37.5836 165 -37.4526
166 -38.2982 167 -38.1282 168 -37.2424 169 -37.7268 170 -37.4181
171 -37.4450 172 -37.6361 173 -37.7330 174 -38.0439 175 -37.8652
176 -38.1830 177 -38.2703 178 -37.2760 179 -37.6858 180 -37.3849
181 -37.2099 182 -37.8947 183 -38.1220 184 -38.2091 185 -37.7540
186 -38.3390 187 -38.3737 188 -37.7160 189 -37.7533 190 -37.6028
191 -37.8213 192 -36.8933 193 -37.0586 194 -37.3390 195 -37.5846
196 -39.8463 197 -36.8201
E-fermi : -0.4024 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9981 2.00000
2 -22.6759 2.00000
3 -22.6634 2.00000
4 -22.6275 2.00000
5 -22.6078 2.00000
6 -22.5747 2.00000
7 -22.5672 2.00000
8 -22.5400 2.00000
9 -22.4718 2.00000
10 -22.4483 2.00000
11 -22.4073 2.00000
12 -22.4040 2.00000
13 -22.3504 2.00000
14 -22.2917 2.00000
15 -22.2276 2.00000
16 -22.1029 2.00000
17 -22.0838 2.00000
18 -21.9839 2.00000
19 -21.9342 2.00000
20 -21.9029 2.00000
21 -21.8776 2.00000
22 -21.8642 2.00000
23 -21.7989 2.00000
24 -21.7422 2.00000
25 -21.5131 2.00000
26 -20.2872 2.00000
27 -19.9543 2.00000
28 -19.8903 2.00000
29 -19.8778 2.00000
30 -19.7772 2.00000
31 -19.7404 2.00000
32 -19.7381 2.00000
33 -19.7017 2.00000
34 -19.6556 2.00000
35 -19.3862 2.00000
36 -18.1702 2.00000
37 -18.1048 2.00000
38 -17.9760 2.00000
39 -17.9346 2.00000
40 -17.7584 2.00000
41 -17.2866 2.00000
42 -17.1366 2.00000
43 -17.1208 2.00000
44 -16.9805 2.00000
45 -16.9082 2.00000
46 -16.8501 2.00000
47 -16.7671 2.00000
48 -16.6910 2.00000
49 -16.5940 2.00000
50 -16.4083 2.00000
51 -16.0260 2.00000
52 -15.9577 2.00000
53 -15.8630 2.00000
54 -15.7558 2.00000
55 -15.6285 2.00000
56 -15.3669 2.00000
57 -15.2819 2.00000
58 -15.2542 2.00000
59 -15.0701 2.00000
60 -15.0145 2.00000
61 -14.9956 2.00000
62 -14.7876 2.00000
63 -14.7561 2.00000
64 -14.7268 2.00000
65 -14.4266 2.00000
66 -14.3409 2.00000
67 -14.2935 2.00000
68 -14.2257 2.00000
69 -14.2001 2.00000
70 -14.1797 2.00000
71 -14.0913 2.00000
72 -14.0281 2.00000
73 -13.9904 2.00000
74 -13.9739 2.00000
75 -13.9303 2.00000
76 -13.8714 2.00000
77 -13.7153 2.00000
78 -13.6487 2.00000
79 -13.4935 2.00000
80 -13.3870 2.00000
81 -13.0476 2.00000
82 -12.9241 2.00000
83 -12.8911 2.00000
84 -12.7889 2.00000
85 -12.6638 2.00000
86 -12.5709 2.00000
87 -12.5545 2.00000
88 -12.5086 2.00000
89 -12.4501 2.00000
90 -12.2895 2.00000
91 -12.1766 2.00000
92 -12.0069 2.00000
93 -11.9706 2.00000
94 -11.7486 2.00000
95 -11.7086 2.00000
96 -11.6245 2.00000
97 -11.4690 2.00000
98 -11.4544 2.00000
99 -11.3280 2.00000
100 -11.2102 2.00000
101 -11.1704 2.00000
102 -11.0736 2.00000
103 -11.0462 2.00000
104 -10.9970 2.00000
105 -10.9817 2.00000
106 -10.9011 2.00000
107 -10.8367 2.00000
108 -10.6954 2.00000
109 -10.6570 2.00000
110 -10.5725 2.00000
111 -10.5506 2.00000
112 -10.5328 2.00000
113 -10.4228 2.00000
114 -10.3793 2.00000
115 -10.3403 2.00000
116 -10.2730 2.00000
117 -10.2682 2.00000
118 -10.2066 2.00000
119 -10.1867 2.00000
120 -10.1112 2.00000
121 -10.0571 2.00000
122 -10.0066 2.00000
123 -9.9211 2.00000
124 -9.8012 2.00000
125 -9.7116 2.00000
126 -9.5761 2.00000
127 -9.4762 2.00000
128 -9.4194 2.00000
129 -9.3283 2.00000
130 -9.2180 2.00000
131 -9.1754 2.00000
132 -9.1171 2.00000
133 -9.1003 2.00000
134 -9.0443 2.00000
135 -8.9523 2.00000
136 -8.8627 2.00000
137 -8.8187 2.00000
138 -8.8023 2.00000
139 -8.7880 2.00000
140 -8.7110 2.00000
141 -8.7025 2.00000
142 -8.4665 2.00000
143 -8.4015 2.00000
144 -8.3548 2.00000
145 -8.2853 2.00000
146 -8.1450 2.00000
147 -8.1079 2.00000
148 -8.0788 2.00000
149 -8.0169 2.00000
150 -7.9039 2.00000
151 -7.8673 2.00000
152 -7.8492 2.00000
153 -7.8015 2.00000
154 -7.7846 2.00000
155 -7.7129 2.00000
156 -7.6729 2.00000
157 -7.6276 2.00000
158 -7.5770 2.00000
159 -7.5331 2.00000
160 -7.4274 2.00000
161 -7.3947 2.00000
162 -7.3465 2.00000
163 -7.3018 2.00000
164 -7.2179 2.00000
165 -7.1930 2.00000
166 -7.1581 2.00000
167 -7.1437 2.00000
168 -7.1228 2.00000
169 -7.1193 2.00000
170 -7.1056 2.00000
171 -7.0533 2.00000
172 -7.0313 2.00000
173 -7.0188 2.00000
174 -7.0039 2.00000
175 -6.9633 2.00000
176 -6.9356 2.00000
177 -6.9125 2.00000
178 -6.8899 2.00000
179 -6.8544 2.00000
180 -6.8247 2.00000
181 -6.8159 2.00000
182 -6.7987 2.00000
183 -6.7490 2.00000
184 -6.7424 2.00000
185 -6.6914 2.00000
186 -6.6841 2.00000
187 -6.6617 2.00000
188 -6.6365 2.00000
189 -6.5900 2.00000
190 -6.5712 2.00000
191 -6.5238 2.00000
192 -6.4809 2.00000
193 -6.4631 2.00000
194 -6.4402 2.00000
195 -6.3974 2.00000
196 -6.3851 2.00000
197 -6.3788 2.00000
198 -6.3592 2.00000
199 -6.3373 2.00000
200 -6.2947 2.00000
201 -6.2706 2.00000
202 -6.2250 2.00000
203 -6.1952 2.00000
204 -6.1787 2.00000
205 -6.1457 2.00000
206 -6.1242 2.00000
207 -6.1074 2.00000
208 -6.1032 2.00000
209 -6.0525 2.00000
210 -6.0256 2.00000
211 -6.0039 2.00000
212 -5.9954 2.00000
213 -5.9525 2.00000
214 -5.9430 2.00000
215 -5.9189 2.00000
216 -5.9093 2.00000
217 -5.8907 2.00000
218 -5.8691 2.00000
219 -5.8523 2.00000
220 -5.8287 2.00000
221 -5.7988 2.00000
222 -5.7709 2.00000
223 -5.7536 2.00000
224 -5.7124 2.00000
225 -5.6876 2.00000
226 -5.6824 2.00000
227 -5.6385 2.00000
228 -5.6206 2.00000
229 -5.5787 2.00000
230 -5.5500 2.00000
231 -5.5333 2.00000
232 -5.5167 2.00000
233 -5.5162 2.00000
234 -5.4606 2.00000
235 -5.4504 2.00000
236 -5.4022 2.00000
237 -5.3806 2.00000
238 -5.3589 2.00000
239 -5.3295 2.00000
240 -5.3080 2.00000
241 -5.2861 2.00000
242 -5.2591 2.00000
243 -5.2402 2.00000
244 -5.2023 2.00000
245 -5.1906 2.00000
246 -5.1763 2.00000
247 -5.1197 2.00000
248 -5.1066 2.00000
249 -5.0911 2.00000
250 -5.0829 2.00000
251 -5.0578 2.00000
252 -5.0118 2.00000
253 -4.9793 2.00000
254 -4.9632 2.00000
255 -4.9420 2.00000
256 -4.9197 2.00000
257 -4.8552 2.00000
258 -4.8422 2.00000
259 -4.8167 2.00000
260 -4.7841 2.00000
261 -4.7701 2.00000
262 -4.7395 2.00000
263 -4.6957 2.00000
264 -4.6459 2.00000
265 -4.6314 2.00000
266 -4.5626 2.00000
267 -4.4911 2.00000
268 -4.3964 2.00000
269 -4.3443 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3817.44520 117.40963 -2862.79847 -156.61403 2273.90481 1155.87778
Hartree 6022.60632 9692.79946 6580.74706 -293.31650 1164.81493 227.64470
E(xc) -2772.75685 -2774.49351 -2771.92247 1.05235 5.79495 4.96739
Local -10839.86860-18533.04343-12401.18858 477.89237 -3367.07738 -1302.37542
n-local -1259.71521 -1258.76708 -1258.22473 -8.24310 0.20845 -5.28165
augment 137.11295 139.33012 140.84363 -0.37665 2.26668 0.21377
Kinetic 11614.35365 11704.80247 11658.06115 -18.39167 -81.28358 -76.62572
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8985528 -16.1479635 -18.6680238 2.0027811 -1.3711501 4.4208404
in kB -12.9775206 -10.5314457 -12.1749891 1.3061820 -0.8942423 2.8832020
external PRESSURE = -11.8946518 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.274E+02 -.342E+02 -.468E+02 0.307E+02 0.347E+02 0.516E+02 -.331E+01 -.485E+00 -.480E+01 -.178E-03 -.197E-04 -.748E-04
0.379E+02 -.162E+02 -.443E+02 -.399E+02 0.176E+02 0.496E+02 0.200E+01 -.141E+01 -.536E+01 0.629E-03 -.169E-03 -.362E-03
0.442E+02 -.298E+02 -.176E+02 -.490E+02 0.329E+02 0.181E+02 0.480E+01 -.313E+01 -.479E+00 0.447E-03 -.179E-03 -.112E-03
-.136E+02 0.260E+02 0.251E+02 0.158E+02 -.276E+02 -.302E+02 -.215E+01 0.154E+01 0.510E+01 -.112E-03 0.111E-03 0.119E-03
-.395E+02 0.365E+02 0.212E+02 0.444E+02 -.394E+02 -.217E+02 -.493E+01 0.294E+01 0.516E+00 -.420E-03 0.237E-03 0.575E-03
0.554E+02 0.294E+01 0.317E+02 -.609E+02 -.479E+01 -.360E+02 0.554E+01 0.185E+01 0.435E+01 -.554E-04 -.182E-03 -.146E-03
0.103E+02 -.183E+02 0.168E+02 -.133E+02 0.201E+02 -.216E+02 0.295E+01 -.180E+01 0.486E+01 0.344E-03 -.306E-03 0.387E-03
-----------------------------------------------------------------------------------------------
0.109E+02 0.393E+01 0.598E+02 -.115E-11 -.959E-13 -.163E-11 -.109E+02 -.393E+01 -.597E+02 -.288E-01 -.147E-01 -.351E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61786 5.97908 11.94453 -0.002522 -0.010351 0.004889
0.30612 6.68326 12.55023 -0.004140 -0.004245 0.001741
0.39679 7.95494 11.96541 -0.004009 -0.004690 -0.000533
12.79166 8.06480 10.92907 -0.005378 0.000015 -0.004595
1.31801 8.90069 12.40084 0.015505 -0.007882 0.017479
2.12218 8.49111 13.45895 0.004499 0.008005 -0.005476
2.04176 7.21211 0.49042 -0.002513 -0.005868 -0.003431
1.13774 6.25607 0.04190 0.015120 0.018469 0.003215
2.88341 7.18864 1.71409 -0.000574 -0.007783 0.016708
3.01388 9.32506 0.76283 -0.007327 0.001349 0.001174
3.64688 9.08985 3.13648 -0.005905 -0.001978 0.010905
4.58767 10.10815 3.27588 0.001231 -0.000113 -0.000186
4.68013 10.81914 4.47372 -0.009251 -0.001452 0.012357
3.82611 10.49032 5.52480 0.004026 -0.002650 -0.004698
2.88883 9.45774 5.39317 0.010966 0.000354 -0.022200
2.79899 8.75902 4.20304 -0.000428 -0.001907 0.008235
4.47818 12.28571 7.05276 -0.013099 -0.007421 -0.007037
5.86648 12.38701 7.08898 -0.004385 -0.003503 0.005709
6.44560 0.04095 7.67438 0.007053 -0.000940 -0.006146
5.63326 1.04393 8.20429 0.001519 0.006207 0.011787
4.24111 0.95030 8.12438 -0.003198 -0.004954 -0.008897
3.66829 13.30368 7.54424 0.008023 -0.002493 0.005136
7.16867 2.06030 9.92308 -0.008923 0.000989 0.000733
7.29359 3.43319 10.48528 -0.000575 -0.002495 -0.005962
6.35077 4.25195 9.85559 0.007052 0.009308 0.003924
5.67097 3.45466 8.81336 -0.002193 -0.004115 -0.004136
6.15822 5.58840 10.19111 -0.001738 0.003813 -0.002620
7.02702 6.07072 11.16178 -0.001719 0.005792 -0.000950
7.99165 5.26022 11.76553 -0.002461 -0.009035 -0.003150
8.14861 3.91010 11.47226 0.008263 0.012541 0.012718
8.84905 6.11410 12.61472 0.004121 -0.002986 0.001815
7.23015 7.46656 11.63273 -0.004248 0.000624 -0.002246
9.28258 8.56979 12.60463 -0.008266 -0.006479 -0.004378
10.26321 8.51349 0.06286 -0.006772 -0.002042 -0.003848
11.25474 9.48384 0.10959 0.022401 0.012726 0.000025
11.24683 10.53425 12.73298 0.003510 0.010038 -0.000646
10.23245 10.63524 11.78087 0.015533 0.013534 -0.004954
9.25286 9.65074 11.70942 0.002493 0.003742 0.003492
12.59338 11.97435 0.46125 -0.013221 -0.002177 -0.000752
0.45988 12.10300 0.84431 0.016322 0.001898 -0.007068
0.77194 12.50137 2.14978 0.023516 -0.000815 0.007524
13.20796 12.80443 3.03571 -0.009467 0.001462 -0.007852
11.87624 12.78318 2.59805 -0.002156 -0.008179 -0.011813
11.56322 12.35416 1.32375 0.017399 0.010446 0.021223
12.54493 12.32581 5.32717 -0.000327 -0.001211 0.004171
12.60128 13.03697 6.60916 0.000011 0.003982 0.005609
0.19120 0.47905 6.54735 -0.000465 -0.001501 0.002605
0.67707 0.53034 5.12403 0.001144 0.002064 -0.001482
0.61455 1.16390 7.68332 -0.006850 -0.004313 0.005419
13.31300 0.96217 8.83103 -0.001495 0.002035 0.006267
12.14467 0.20520 8.80437 0.004702 -0.006068 -0.023410
11.77537 12.89764 7.71297 0.014036 0.015975 0.014779
11.44935 0.31206 10.09868 -0.009735 -0.008913 -0.012014
0.04418 1.48679 10.24626 0.000431 -0.011170 -0.018110
11.91333 1.47448 12.25789 0.002147 -0.002839 0.010870
10.56265 1.49035 12.65263 -0.020905 -0.002506 -0.007194
10.19478 1.93862 0.38246 -0.001967 -0.000947 0.002452
11.16526 2.40235 1.27191 -0.013915 0.009537 0.015651
12.51161 2.36191 0.90246 -0.000327 -0.004370 -0.002557
12.88665 1.88925 13.18615 0.008500 -0.000258 -0.006578
9.77040 3.39482 3.04083 0.020162 -0.009684 -0.014693
8.81145 4.03773 2.25034 -0.000096 0.001352 -0.014738
7.75004 4.71604 2.85676 -0.001951 -0.002707 -0.015124
7.63608 4.75534 4.24455 -0.027840 0.013606 0.002038
8.58939 4.09518 5.03184 0.003640 -0.005225 -0.007272
9.64498 3.41479 4.43856 0.017066 -0.010475 -0.001916
5.40564 5.37027 5.42457 -0.021565 -0.008814 0.005474
5.12843 6.50970 6.37418 -0.019336 -0.005204 0.001595
6.23631 7.36546 6.36544 -0.008258 0.004366 -0.002010
7.18202 6.87859 5.33858 -0.006958 0.004174 0.004906
6.37828 8.44732 7.23096 -0.010472 -0.001359 0.006873
5.30710 8.65327 8.08863 0.012672 0.002153 -0.004231
4.15551 7.86432 8.05130 0.006424 -0.003873 -0.005374
4.03450 6.75981 7.20444 0.002419 -0.007860 -0.011011
3.15506 8.48359 8.96771 -0.018045 0.004160 0.009442
5.10728 9.75366 9.06144 0.016154 0.004010 0.003661
3.04735 10.77368 10.04320 -0.009281 0.002849 0.006385
1.68292 10.92886 9.77475 -0.004598 0.001027 0.003131
1.01529 12.09790 10.13179 -0.002950 -0.003018 0.001325
1.72128 13.17538 10.67528 -0.007154 -0.003717 -0.002881
3.05203 12.97686 11.05893 -0.010135 -0.005767 -0.003726
3.70789 11.78021 10.76964 -0.011294 -0.000030 -0.002930
1.51411 3.62088 10.07244 -0.052333 -0.016628 -0.020644
0.10660 3.06185 10.24707 0.017829 0.004834 -0.034612
12.57549 3.59602 9.26802 0.021041 0.006570 -0.009476
12.96788 4.30379 8.18258 0.008101 -0.001973 0.011788
0.90475 4.51884 7.88922 -0.014216 -0.024981 0.049940
1.86810 4.16413 8.76986 -0.004829 -0.002950 -0.007082
11.08474 5.87804 7.97954 -0.000857 0.009452 0.001950
10.87349 7.00001 7.05914 -0.004502 -0.004515 0.002830
11.51139 6.70759 5.84442 0.007365 -0.010235 0.012915
12.29491 5.46013 6.03310 0.005468 -0.004738 -0.013831
11.38339 7.52864 4.72652 -0.000264 -0.003190 0.006610
10.62715 8.67692 4.94025 0.000723 -0.009317 0.003914
10.10736 9.01404 6.19201 -0.001460 0.006115 0.009658
10.18991 8.18354 7.29763 0.010734 -0.018316 -0.002432
9.32872 10.26089 6.06354 0.000442 0.010278 0.001798
10.09227 9.65651 3.95897 -0.001823 0.009050 -0.011737
8.61059 11.68973 4.17598 0.012001 -0.020235 0.006193
7.82203 11.58053 3.02610 0.008986 0.013499 0.015749
7.03779 12.65604 2.60707 -0.003159 -0.010837 -0.004890
7.04375 0.37377 3.35141 -0.008999 0.008664 -0.007456
7.87470 0.49491 4.47066 0.005452 0.023060 0.021757
8.65843 12.90142 4.87826 0.008526 -0.005772 0.000970
5.59405 1.73241 1.95339 0.001517 -0.005439 0.005083
4.41079 2.46725 2.07010 0.003280 0.003928 -0.001888
3.75598 2.87256 0.90996 -0.016597 0.011945 0.012631
4.26116 2.54077 13.18726 0.014945 -0.002835 0.018410
5.44176 1.80403 13.09534 0.003069 -0.006178 0.019012
6.12725 1.40563 0.70456 0.006479 -0.003187 -0.005375
12.08104 6.86744 11.02355 0.000495 0.017861 -0.008466
3.38538 8.50704 1.86565 -0.010722 -0.001669 -0.013857
6.19173 2.15126 8.89751 -0.002519 0.000629 -0.004639
8.42190 7.45271 12.40097 0.004238 -0.000229 0.000947
13.38280 13.01897 4.43468 -0.007696 -0.006317 -0.010672
12.27375 1.05597 10.94242 -0.007654 0.007156 0.010981
6.71484 5.62801 4.91438 0.005951 -0.005496 -0.015697
3.75285 9.65391 9.50212 -0.001974 -0.004595 -0.000743
12.04666 5.03742 7.38365 -0.003927 -0.001893 -0.005014
9.30165 10.56953 4.69969 -0.019847 0.018996 -0.013950
3.79719 11.11208 6.74773 0.012121 0.025426 0.016099
12.19739 4.85487 12.18693 0.003676 -0.003298 0.003710
12.54760 8.96835 10.14181 0.002005 -0.006493 0.005797
3.07566 6.26339 2.48849 -0.002988 0.009205 -0.009612
3.32619 10.49616 0.61592 0.001880 -0.007182 -0.002696
12.27702 11.47782 12.74179 -0.003880 -0.009412 -0.014685
7.73217 1.04064 10.28105 0.004957 -0.003347 0.007486
4.82833 3.83225 8.01046 0.000628 0.005302 -0.005995
9.76529 5.75114 13.33509 -0.003222 0.009967 0.005181
6.53216 8.44230 11.40010 0.003583 -0.005101 0.003525
10.91718 2.78368 2.58305 -0.012489 0.003232 0.011514
11.92986 11.29634 5.08351 -0.004809 -0.005680 -0.005017
1.51485 1.25903 4.62491 0.001858 0.000843 0.001314
10.33981 13.31825 10.34828 -0.002596 0.001972 0.001150
2.29555 3.67578 11.02782 0.029117 0.003334 0.019297
1.22258 0.99333 10.88774 0.005398 0.003388 0.002992
4.70795 4.42004 5.13574 0.009996 0.018303 0.000442
8.17931 7.43820 4.90397 -0.001588 -0.002618 -0.005196
2.02021 8.07722 9.19025 0.006015 -0.004655 -0.004381
5.91640 10.59916 9.39623 -0.011686 -0.011355 -0.009168
6.22846 1.45342 3.15110 0.007457 -0.006758 -0.002586
10.53841 5.67831 9.06322 -0.001652 -0.000230 0.004730
13.03627 4.88768 5.25341 -0.016361 0.014561 0.005025
8.77419 10.88208 6.96719 0.005230 -0.009913 -0.002912
10.23442 9.67014 2.75105 -0.003511 0.006224 0.002119
1.36490 9.90525 11.98582 -0.001172 0.000700 -0.002610
1.03885 5.27250 0.50159 -0.000919 -0.003283 0.006998
5.22438 10.37254 2.43439 0.003364 0.004959 0.002844
5.39564 11.63313 4.56948 0.013533 0.013766 -0.001474
2.21327 9.24304 6.22131 -0.009049 0.002780 0.005146
2.05336 7.97273 4.08902 -0.006933 0.000516 0.000273
6.51124 11.58344 6.74022 -0.003075 0.002517 -0.000868
7.52880 0.09880 7.76785 0.006147 -0.005256 0.000847
3.61742 1.72962 8.55585 -0.005582 0.001255 0.004505
2.59084 13.15957 7.53422 0.005812 0.000662 -0.000696
5.41009 6.21163 9.70319 0.009302 -0.001921 0.000067
8.91603 3.29779 11.94621 -0.006666 0.007266 0.001366
10.26660 7.70757 0.78862 0.002309 0.001105 0.003810
12.01334 9.43955 0.88964 -0.002140 0.007712 -0.003221
10.20275 11.48152 11.09703 0.011809 -0.004291 0.003730
8.46715 9.73596 10.96000 0.002583 0.001422 -0.008998
1.25933 11.84136 0.15096 0.003776 0.000302 0.009849
1.81227 12.53245 2.47629 -0.006919 -0.001376 -0.010512
11.07564 13.07752 3.27619 0.000186 0.001967 -0.003758
10.52570 12.28778 0.99994 -0.004316 0.000897 -0.001867
1.48367 1.81959 7.65457 -0.005822 -0.006203 -0.000378
10.90852 12.23489 7.74351 0.001436 0.001058 -0.007524
9.79619 1.11921 11.97386 0.010080 0.003684 0.011510
9.14582 1.90334 0.67575 0.001343 -0.002138 -0.006470
13.26813 2.67776 1.62259 0.005144 -0.002959 -0.004553
0.47461 1.84520 12.93474 0.003087 0.000408 0.002797
8.92864 4.07639 1.17022 -0.001004 -0.002072 0.016058
7.02375 5.24893 2.24143 -0.003289 0.003589 -0.002982
8.50994 4.13865 6.12022 0.001116 0.001846 0.007197
10.40213 2.91110 5.04150 0.002142 0.001565 -0.004656
7.25036 9.10053 7.24147 0.002409 0.002353 -0.003433
3.14238 6.13777 7.18695 -0.004373 0.001883 0.000111
1.10685 10.12855 9.31662 0.003788 0.008912 0.004786
13.41602 12.12344 9.97301 0.006871 0.000782 -0.000159
3.58260 0.30683 11.57489 0.000296 0.000381 0.001307
4.74849 11.65948 11.05745 0.003252 -0.000421 0.003999
13.26074 3.36685 11.25943 0.000015 0.003704 0.015141
11.51944 3.43969 9.48293 -0.004546 -0.004291 0.006210
1.17047 4.99807 6.94792 0.007335 0.008399 -0.033762
2.92049 4.37099 8.57967 0.005223 -0.000722 -0.007081
11.81257 7.27339 3.75681 -0.007714 0.004926 0.004762
9.74367 8.43141 8.26128 -0.002506 0.004083 -0.009305
7.79748 10.64232 2.47344 0.002497 -0.017841 -0.004555
6.38816 12.54243 1.74030 0.005299 0.002078 0.007186
7.86197 1.43271 5.02343 0.001121 -0.015389 -0.010051
9.28314 12.99426 5.76430 -0.001339 -0.002709 0.000677
4.03859 2.72482 3.06332 0.005809 0.000741 -0.016672
2.84193 3.46232 0.99583 -0.004952 -0.000227 0.003745
5.84742 1.52156 12.12376 -0.001094 -0.007830 -0.002321
7.06120 0.85164 0.61880 -0.001588 0.003243 -0.002748
11.30135 6.61280 10.40814 0.007775 -0.006787 0.003281
3.73344 2.86122 12.29181 -0.019941 0.003813 -0.008970
-----------------------------------------------------------------------------------
total drift: -0.020236 -0.020630 0.060298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6320069634 eV
energy without entropy= -1428.6806235884 energy(sigma->0) = -1428.64821251
d Force = 0.1055204E-03[ 0.374E-05, 0.207E-03] d Energy = 0.1204424E-03-0.149E-04
d Force =-0.3505812E+00[-0.350E+00,-0.351E+00] d Ewald =-0.3505808E+00-0.396E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1297376E-03 (-0.2691609E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5100310 magnetization
free energy = -0.142863213633E+04 energy without entropy= -0.142868063523E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4505662E-03 (-0.5629749E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5103688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9578
0.9578
free energy = -0.142863258690E+04 energy without entropy= -0.142868109944E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.3286354E-04 (-0.1372343E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5103946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4920
0.9759 2.0081
free energy = -0.142863255403E+04 energy without entropy= -0.142868109352E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1091459E-05 (-0.6731224E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5103946 magnetization
free energy = -0.142863255294E+04 energy without entropy= -0.142868105265E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1538 2 -55.2475 3 -55.2660 4 -57.1740 5 -55.1135
6 -55.3174 7 -55.3329 8 -55.2167 9 -57.2557 10 -57.2764
11 -55.3658 12 -54.4489 13 -54.3296 14 -55.8798 15 -54.3823
16 -54.4990 17 -55.6891 18 -54.2668 19 -54.3676 20 -55.4069
21 -54.4220 22 -54.2602 23 -57.4282 24 -55.5376 25 -55.5331
26 -57.4695 27 -55.4371 28 -55.5427 29 -55.5089 30 -55.3571
31 -57.4044 32 -57.4501 33 -55.3222 34 -54.1324 35 -54.0830
36 -55.4465 37 -53.8934 38 -54.1524 39 -55.5846 40 -54.1506
41 -54.3208 42 -55.2682 43 -54.2817 44 -54.1412 45 -57.3190
46 -55.3460 47 -55.4260 48 -57.3107 49 -55.2932 50 -55.4969
51 -55.2668 52 -55.2138 53 -56.9548 54 -57.5101 55 -55.3804
56 -54.2128 57 -54.3033 58 -55.7109 59 -54.1847 60 -54.2826
61 -55.9924 62 -54.4025 63 -54.5717 64 -55.4146 65 -54.6750
66 -54.5175 67 -57.2303 68 -55.3998 69 -55.3996 70 -57.2925
71 -55.2407 72 -55.3418 73 -55.3933 74 -55.3223 75 -57.3315
76 -57.1736 77 -55.3171 78 -54.1825 79 -54.2375 80 -55.7607
81 -54.1487 82 -54.1968 83 -56.4678 84 -55.0534 85 -55.0434
86 -56.0593 87 -55.1972 88 -54.6361 89 -57.8852 90 -55.6143
91 -55.6210 92 -57.7329 93 -55.4277 94 -55.4550 95 -55.4375
96 -55.4158 97 -57.3600 98 -57.3064 99 -55.4591 100 -54.5543
101 -54.4403 102 -55.8762 103 -54.3234 104 -54.5304 105 -55.4735
106 -53.8036 107 -53.8653 108 -53.6597 109 -53.9886 110 -54.0603
111 -70.2760 112 -70.6323 113 -70.9095 114 -70.8771 115 -70.7010
116 -70.5777 117 -70.6092 118 -70.7005 119 -71.2030 120 -70.8078
121 -77.2689 122 -75.8438 123 -75.8193 124 -75.9577 125 -76.0125
126 -76.8705 127 -76.1020 128 -76.1904 129 -76.1440 130 -76.1537
131 -77.3035 132 -76.0980 133 -75.9458 134 -75.5361 135 -75.7666
136 -77.1958 137 -75.8602 138 -76.0281 139 -76.0139 140 -75.8832
141 -77.1427 142 -76.7051 143 -76.4568 144 -76.0735 145 -75.9990
146 -37.9636 147 -38.1266 148 -37.6319 149 -37.6417 150 -37.7656
151 -37.7756 152 -37.4815 153 -37.5225 154 -37.7616 155 -37.6616
156 -38.4103 157 -38.2183 158 -37.2891 159 -37.4151 160 -36.9748
161 -37.2940 162 -37.3360 163 -37.4294 164 -37.5843 165 -37.4505
166 -38.2987 167 -38.1276 168 -37.2444 169 -37.7249 170 -37.4160
171 -37.4440 172 -37.6377 173 -37.7341 174 -38.0427 175 -37.8645
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3818.57193 117.57330 -2860.93849 -155.96027 2273.46964 1157.21351
Hartree 6022.24650 9693.06666 6581.76552 -293.03119 1164.62603 228.54959
E(xc) -2772.75671 -2774.49159 -2771.91407 1.05417 5.79412 4.96920
Local -10838.49746-18533.45869-12403.99217 477.01209 -3366.47539 -1304.57179
n-local -1259.69390 -1258.76860 -1258.21681 -8.24534 0.21796 -5.27810
augment 137.11188 139.32782 140.84092 -0.37745 2.26624 0.21173
Kinetic 11614.38823 11704.82447 11657.93003 -18.42515 -81.28171 -76.67768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9590042 -16.1122485 -18.7106843 2.0268535 -1.3831095 4.4164651
in kB -13.0169461 -10.5081530 -12.2028116 1.3218817 -0.9020421 2.8803485
external PRESSURE = -11.9093035 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.652E+02 0.125E+02 -.886E+01 -.707E+02 -.127E+02 0.104E+02 0.556E+01 0.218E+00 -.154E+01 -.111E-02 0.242E-03 0.228E-03
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-----------------------------------------------------------------------------------------------
0.109E+02 0.391E+01 0.597E+02 -.522E-12 -.105E-11 -.274E-12 -.109E+02 -.391E+01 -.596E+02 -.495E-01 -.293E-01 -.479E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61815 5.97871 11.94506 -0.005561 -0.006187 -0.001042
0.30606 6.68313 12.55075 0.000976 -0.001274 0.003152
0.39679 7.95470 11.96572 -0.000247 -0.007685 0.003223
12.79183 8.06421 10.92933 -0.000610 0.004625 -0.001922
1.31825 8.90026 12.40118 0.011105 0.004343 0.007165
2.12233 8.49108 13.45932 0.004698 0.007039 -0.005976
2.04174 7.21226 0.49102 0.001117 -0.005565 -0.001605
1.13784 6.25635 0.04243 0.011230 0.002081 0.009986
2.88331 7.18886 1.71485 -0.003768 0.010797 0.003407
3.01404 9.32522 0.76288 -0.006408 -0.003477 0.007720
3.64677 9.09047 3.13705 -0.010076 -0.006973 -0.001144
4.58773 10.10857 3.27631 0.003948 -0.000290 -0.006493
4.68008 10.81945 4.47417 0.003886 0.008928 0.008738
3.82604 10.49071 5.52501 0.004223 0.002861 0.005474
2.88863 9.45839 5.39321 0.001326 -0.000042 -0.001753
2.79853 8.75967 4.20335 -0.001298 -0.007947 0.001542
4.47831 12.28612 7.05316 -0.007711 -0.004607 -0.009423
5.86676 12.38742 7.08919 -0.011220 -0.003827 0.007574
6.44594 0.04125 7.67468 0.006340 0.003816 -0.004178
5.63369 1.04439 8.20470 -0.004484 -0.003544 0.006488
4.24143 0.95068 8.12472 -0.002245 0.005257 -0.004737
3.66853 13.30431 7.54443 0.009205 -0.009390 0.004880
7.16840 2.06046 9.92385 -0.005579 -0.002282 0.003844
7.29353 3.43330 10.48570 0.004426 0.006971 0.000736
6.35130 4.25235 9.85547 0.007520 0.002528 0.002496
5.67158 3.45493 8.81322 -0.002224 0.001674 -0.001111
6.15912 5.58887 10.19055 -0.002250 0.005541 -0.000335
7.02754 6.07108 11.16152 -0.000929 0.009107 -0.000583
7.99186 5.26056 11.76576 -0.004823 -0.006752 -0.003220
8.14847 3.91044 11.47288 0.006393 0.003851 0.008957
8.84924 6.11454 12.61485 0.000271 -0.000445 -0.001856
7.23076 7.46705 11.63209 0.000588 -0.007027 -0.001674
9.28306 8.57006 12.60424 -0.005103 -0.002191 -0.001975
10.26336 8.51407 0.06300 -0.005716 0.000645 -0.006426
11.25512 9.48445 0.10968 0.009468 0.004522 -0.005755
11.24767 10.53442 12.73253 0.004320 0.009586 0.004838
10.23367 10.63547 11.78024 0.003842 -0.002999 -0.004045
9.25381 9.65088 11.70874 0.004872 0.006156 0.003145
12.59427 11.97454 0.46096 -0.008079 -0.004539 0.002515
0.46090 12.10292 0.84459 0.007539 -0.001158 -0.022052
0.77262 12.50140 2.14996 0.021758 -0.000905 0.010414
13.20830 12.80457 3.03554 -0.003176 -0.000935 -0.007524
11.87671 12.78332 2.59780 0.001119 -0.005133 -0.007946
11.56411 12.35444 1.32362 0.008634 0.004998 0.000702
12.54479 12.32577 5.32694 0.000121 -0.003209 -0.001547
12.60107 13.03693 6.60893 0.003374 0.004781 0.004110
0.19114 0.47885 6.54742 -0.000786 -0.004473 -0.005857
0.67734 0.53012 5.12411 -0.002832 -0.000330 -0.002570
0.61440 1.16345 7.68344 -0.000208 -0.000919 0.004518
13.31285 0.96187 8.83100 -0.001012 0.000307 0.007939
12.14457 0.20504 8.80417 0.000910 -0.002961 -0.016940
11.77531 12.89780 7.71279 0.004829 0.005780 0.010171
11.44884 0.31211 10.09822 -0.002416 -0.001312 -0.000192
0.04406 1.48634 10.24600 -0.000047 -0.006648 -0.005516
11.91292 1.47447 12.25773 -0.002668 -0.002174 0.009504
10.56208 1.49053 12.65236 -0.007219 0.003974 0.001507
10.19463 1.93924 0.38225 -0.012426 -0.006491 0.003376
11.16503 2.40267 1.27199 -0.002814 0.007148 0.004770
12.51147 2.36200 0.90216 -0.001291 -0.004884 0.002221
12.88639 1.88901 13.18576 0.011773 0.006676 0.006170
9.77035 3.39502 3.04063 0.008548 -0.004428 -0.015917
8.81104 4.03758 2.24991 0.000305 0.000645 -0.004428
7.74924 4.71578 2.85598 0.002497 -0.002942 -0.006659
7.63520 4.75545 4.24383 -0.016766 0.005783 0.009467
8.58874 4.09549 5.03148 0.004246 -0.004831 -0.013554
9.64462 3.41513 4.43832 0.014580 -0.007725 0.002682
5.40486 5.37010 5.42408 -0.007240 0.008235 0.009881
5.12778 6.50957 6.37372 -0.012922 -0.005106 -0.001660
6.23569 7.36540 6.36493 -0.011167 0.002679 0.000080
7.18149 6.87845 5.33827 -0.005237 0.003023 0.003112
6.37758 8.44717 7.23058 0.002898 0.002468 0.001128
5.30661 8.65319 8.08825 0.007283 -0.003409 -0.005050
4.15501 7.86416 8.05087 0.006482 -0.005556 -0.006151
4.03406 6.75951 7.20399 -0.005207 -0.003521 -0.004077
3.15447 8.48338 8.96739 -0.005996 0.000137 0.003629
5.10688 9.75352 9.06089 0.001581 -0.008158 -0.000654
3.04679 10.77319 10.04271 -0.004922 0.002859 0.008214
1.68241 10.92844 9.77453 -0.004247 0.000805 0.000970
1.01482 12.09736 10.13167 -0.000585 0.000733 0.002498
1.72081 13.17482 10.67517 -0.007547 0.000385 -0.001009
3.05144 12.97623 11.05873 -0.001791 -0.006036 -0.001923
3.70727 11.77956 10.76918 -0.002664 0.004576 0.002226
1.51414 3.61991 10.07122 -0.005696 -0.014764 0.032211
0.10722 3.06132 10.24660 0.004217 0.012277 -0.012832
12.57595 3.59605 9.26822 0.000725 -0.005451 0.003875
12.96804 4.30347 8.18284 -0.007800 0.008136 -0.001227
0.90426 4.51810 7.88919 -0.000933 -0.005883 0.007368
1.86784 4.16312 8.76896 0.027250 -0.000338 -0.000857
11.08458 5.87807 7.97980 0.008980 -0.002901 0.005862
10.87351 6.99977 7.05944 -0.006611 -0.003738 0.004950
11.51118 6.70734 5.84484 0.009861 -0.009276 0.004612
12.29463 5.45988 6.03318 -0.001186 -0.002384 -0.000285
11.38302 7.52844 4.72701 0.004454 -0.009652 0.004352
10.62699 8.67667 4.94056 -0.003240 -0.004254 0.002410
10.10734 9.01394 6.19231 0.000745 0.002245 0.009189
10.19006 8.18321 7.29772 0.003003 -0.006956 0.005267
9.32882 10.26075 6.06392 -0.003704 0.012704 0.003837
10.09205 9.65617 3.95912 -0.003562 0.010915 0.004741
8.61078 11.68930 4.17634 0.005145 -0.003180 0.005603
7.82215 11.58059 3.02636 0.007073 0.008907 0.012089
7.03801 12.65620 2.60701 0.004597 -0.006579 0.008078
7.04415 0.37419 3.35149 -0.003727 -0.002475 -0.008796
7.87520 0.49517 4.47085 0.007210 0.008261 0.017125
8.65866 12.90121 4.87857 0.005874 0.001637 0.001222
5.59428 1.73272 1.95336 0.003877 -0.009403 0.015674
4.41092 2.46764 2.07046 0.014087 -0.000403 0.001765
3.75587 2.87280 0.91058 -0.021023 0.014480 0.006148
4.26069 2.54056 13.18766 0.010579 -0.001343 0.026853
5.44107 1.80354 13.09557 0.004519 -0.008236 0.012126
6.12709 1.40512 0.70457 -0.002222 0.004927 -0.006168
12.08144 6.86715 11.02373 -0.001390 0.002654 -0.000206
3.38523 8.50752 1.86605 -0.009092 -0.005300 -0.007488
6.19207 2.15155 8.89787 -0.004166 0.000067 -0.007101
8.42226 7.45301 12.40067 0.005406 0.007354 0.002066
13.38287 13.01879 4.43439 -0.003698 0.000812 0.003851
12.27321 1.05622 10.94242 -0.003726 -0.001979 -0.010575
6.71412 5.62796 4.91392 0.006836 -0.002273 -0.017962
3.75240 9.65349 9.50166 -0.005299 0.001359 0.003528
12.04665 5.03711 7.38381 -0.010553 0.003953 0.000299
9.30156 10.56932 4.70009 -0.015794 0.011308 -0.014937
3.79731 11.11256 6.74822 0.009938 0.019045 0.008566
12.19783 4.85442 12.18727 0.002180 -0.002928 0.002808
12.54785 8.96766 10.14209 -0.000466 0.002644 -0.002066
3.07548 6.26402 2.48933 0.000256 -0.006087 0.001611
3.32669 10.49614 0.61586 0.001958 -0.001269 -0.005688
12.27793 11.47774 12.74125 0.001795 -0.000839 -0.002172
7.73127 1.04058 10.28243 0.003529 0.000332 0.004282
4.82921 3.83274 8.01015 -0.000774 0.002518 -0.007092
9.76546 5.75189 13.33528 0.001260 0.005748 0.008500
6.53323 8.44285 11.39880 -0.001238 -0.000634 0.003861
10.91719 2.78403 2.58308 -0.011859 0.002389 0.009665
11.92968 11.29631 5.08308 -0.003221 -0.002858 -0.002606
1.51525 1.25877 4.62520 0.001287 0.000287 0.000726
10.33928 13.31865 10.34799 -0.006389 -0.000949 -0.001100
2.29676 3.67449 11.02691 -0.011213 0.001507 -0.028477
1.22231 0.99290 10.88795 0.000973 -0.001591 -0.002691
4.70754 4.41998 5.13525 -0.004402 0.000401 -0.003969
8.17912 7.43777 4.90394 -0.004448 -0.003086 -0.003528
2.01981 8.07680 9.18996 -0.002361 -0.005528 -0.001786
5.91567 10.59905 9.39537 0.002421 0.003040 -0.001312
6.22924 1.45392 3.15132 -0.002110 -0.001333 -0.015770
10.53854 5.67840 9.06365 -0.002167 -0.000002 0.001222
13.03562 4.88738 5.25351 -0.005512 0.007879 -0.007686
8.77427 10.88201 6.96759 0.006864 -0.011436 -0.004538
10.23397 9.66996 2.75137 -0.000687 0.005240 -0.011807
1.36523 9.90494 11.98581 -0.001339 -0.006429 0.000354
1.03890 5.27263 0.50241 -0.000035 0.004285 0.003194
5.22452 10.37274 2.43453 -0.000584 0.003745 0.009414
5.39611 11.63335 4.56994 0.006771 0.007468 -0.001402
2.21285 9.24380 6.22163 -0.002628 0.005026 -0.002773
2.05260 7.97341 4.08930 -0.002185 0.005311 0.000384
6.51136 11.58372 6.74062 -0.001720 0.001329 -0.001910
7.52917 0.09902 7.76842 0.004896 -0.005650 -0.000111
3.61761 1.73006 8.55641 -0.001301 -0.003320 0.001834
2.59117 13.15997 7.53469 0.003438 0.001412 -0.001205
5.41146 6.21228 9.70228 0.007591 -0.000951 -0.001295
8.91547 3.29797 11.94730 -0.006786 0.007756 0.000732
10.26630 7.70825 0.78902 0.003037 0.004608 0.001729
12.01321 9.44009 0.88993 0.002875 0.008824 0.000882
10.20418 11.48114 11.09597 0.012062 0.001308 0.000898
8.46836 9.73593 10.95885 0.005728 0.001638 -0.005747
1.26037 11.84126 0.15100 0.000708 0.001569 0.014702
1.81294 12.53231 2.47658 -0.007974 -0.000793 -0.009259
11.07613 13.07791 3.27576 -0.001663 0.001841 -0.002610
10.52655 12.28831 0.99926 0.000705 0.001041 0.000829
1.48378 1.81878 7.65487 -0.005661 -0.005466 -0.000778
10.90837 12.23502 7.74327 0.003247 0.003043 -0.007467
9.79578 1.11978 11.97347 0.005133 0.001551 0.009724
9.14549 1.90379 0.67547 0.006131 -0.000874 -0.006873
13.26812 2.67765 1.62259 0.001037 -0.004968 -0.010779
0.47454 1.84510 12.93459 -0.002006 -0.000836 0.001886
8.92811 4.07630 1.16997 0.000866 -0.002860 0.009904
7.02279 5.24858 2.24086 -0.003394 0.003367 -0.006436
8.50934 4.13917 6.12001 0.000713 0.001861 0.001776
10.40186 2.91173 5.04153 0.000294 0.002578 -0.006090
7.24997 9.10036 7.24101 -0.004113 -0.001939 -0.003110
3.14186 6.13741 7.18681 -0.001702 0.003491 -0.000431
1.10648 10.12827 9.31636 0.000233 0.005298 0.002953
13.41568 12.12298 9.97318 0.000824 0.000489 -0.001637
3.58218 0.30612 11.57480 -0.001055 -0.001159 -0.000005
4.74807 11.65875 11.05696 -0.002602 0.000747 0.002638
13.26153 3.36663 11.25966 0.006276 -0.001927 -0.001928
11.51964 3.43994 9.48360 0.005500 -0.003295 0.004202
1.17007 4.99740 6.94707 0.000505 -0.001886 -0.012131
2.92076 4.36989 8.57829 -0.013029 -0.004600 -0.003681
11.81222 7.27304 3.75737 -0.007725 0.004850 0.003457
9.74379 8.43138 8.26140 -0.000820 0.002022 -0.011741
7.79727 10.64210 2.47387 0.002545 -0.012997 -0.003166
6.38848 12.54256 1.74032 0.003264 0.001602 0.004508
7.86235 1.43298 5.02350 0.002440 -0.014757 -0.008136
9.28302 12.99425 5.76502 -0.003326 -0.004764 -0.004325
4.03957 2.72557 3.06392 0.004612 0.000479 -0.017551
2.84172 3.46273 0.99686 0.000520 -0.003625 0.001545
5.84607 1.52075 12.12360 -0.002260 -0.006723 0.003613
7.06094 0.85135 0.61838 0.002046 0.000188 -0.002043
11.30179 6.61230 10.40853 0.005011 -0.006476 0.000162
3.73229 2.86072 12.29254 -0.018442 0.003813 -0.011009
-----------------------------------------------------------------------------------
total drift: -0.014638 -0.020624 0.074355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6325529404 eV
energy without entropy= -1428.6810526530 energy(sigma->0) = -1428.64871951
d Force = 0.4690355E-03[ 0.248E-03, 0.690E-03] d Energy = 0.5459770E-03-0.769E-04
d Force =-0.8969528E+00[-0.896E+00,-0.897E+00] d Ewald =-0.8969520E+00-0.761E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000546 1 .order -0.000469 -0.000690 -0.000248
(g-gl).g = 0.241E-02 g.g = 0.230E-02 gl.gl = 0.266E-02
g(Force) = 0.230E-02 g(Stress)= 0.000E+00 ortho = 0.210E-04
gamma = 0.90479
trial = 0.29735
opt step = 0.36976 (harmonic = 0.46364) maximal distance =0.00178229
next E = -1428.632584 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4438846E-04 (-0.1615359E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5102278 magnetization
free energy = -0.142863259842E+04 energy without entropy= -0.142868109612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2804410E-04 (-0.3439563E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5103253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
0.9691
free energy = -0.142863262646E+04 energy without entropy= -0.142868110761E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.1727458E-05 (-0.7372921E-06)
number of electron 692.0000045 magnetization
augmentation part 29.5103253 magnetization
free energy = -0.142863262474E+04 energy without entropy= -0.142868111499E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1542 2 -55.2478 3 -55.2660 4 -57.1738 5 -55.1132
6 -55.3176 7 -55.3329 8 -55.2168 9 -57.2561 10 -57.2767
11 -55.3661 12 -54.4490 13 -54.3299 14 -55.8799 15 -54.3826
16 -54.4992 17 -55.6892 18 -54.2666 19 -54.3677 20 -55.4067
21 -54.4221 22 -54.2601 23 -57.4283 24 -55.5376 25 -55.5332
26 -57.4694 27 -55.4369 28 -55.5424 29 -55.5087 30 -55.3572
31 -57.4045 32 -57.4501 33 -55.3211 34 -54.1319 35 -54.0822
36 -55.4458 37 -53.8930 38 -54.1519 39 -55.5836 40 -54.1507
41 -54.3211 42 -55.2677 43 -54.2812 44 -54.1402 45 -57.3190
46 -55.3464 47 -55.4263 48 -57.3106 49 -55.2933 50 -55.4974
51 -55.2675 52 -55.2141 53 -56.9549 54 -57.5100 55 -55.3802
56 -54.2127 57 -54.3031 58 -55.7106 59 -54.1841 60 -54.2820
61 -55.9922 62 -54.4025 63 -54.5720 64 -55.4143 65 -54.6743
66 -54.5168 67 -57.2312 68 -55.4001 69 -55.3994 70 -57.2921
71 -55.2402 72 -55.3417 73 -55.3933 74 -55.3227 75 -57.3320
76 -57.1735 77 -55.3174 78 -54.1832 79 -54.2382 80 -55.7609
81 -54.1485 82 -54.1965 83 -56.4670 84 -55.0535 85 -55.0437
86 -56.0600 87 -55.1973 88 -54.6367 89 -57.8854 90 -55.6148
91 -55.6213 92 -57.7332 93 -55.4275 94 -55.4554 95 -55.4379
96 -55.4161 97 -57.3603 98 -57.3065 99 -55.4589 100 -54.5538
101 -54.4398 102 -55.8763 103 -54.3232 104 -54.5301 105 -55.4739
106 -53.8041 107 -53.8655 108 -53.6598 109 -53.9884 110 -54.0604
111 -70.2758 112 -70.6316 113 -70.9100 114 -70.8767 115 -70.7004
116 -70.5769 117 -70.6095 118 -70.7007 119 -71.2023 120 -70.8080
121 -77.2687 122 -75.8451 123 -75.8178 124 -75.9585 125 -76.0129
126 -76.8716 127 -76.1022 128 -76.1900 129 -76.1440 130 -76.1539
131 -77.3039 132 -76.0982 133 -75.9461 134 -75.5372 135 -75.7656
136 -77.1948 137 -75.8617 138 -76.0270 139 -76.0151 140 -75.8826
141 -77.1447 142 -76.7060 143 -76.4566 144 -76.0739 145 -75.9987
146 -37.9627 147 -38.1259 148 -37.6315 149 -37.6413 150 -37.7651
151 -37.7755 152 -37.4815 153 -37.5226 154 -37.7613 155 -37.6617
156 -38.4102 157 -38.2182 158 -37.2886 159 -37.4154 160 -36.9755
161 -37.2935 162 -37.3358 163 -37.4299 164 -37.5842 165 -37.4493
166 -38.2988 167 -38.1274 168 -37.2450 169 -37.7244 170 -37.4153
171 -37.4435 172 -37.6382 173 -37.7348 174 -38.0422 175 -37.8640
176 -38.1796 177 -38.2694 178 -37.2778 179 -37.6878 180 -37.3835
181 -37.2075 182 -37.8896 183 -38.1189 184 -38.2007 185 -37.7484
186 -38.3387 187 -38.3718 188 -37.7130 189 -37.7539 190 -37.6030
191 -37.8186 192 -36.8939 193 -37.0571 194 -37.3361 195 -37.5869
196 -39.8471 197 -36.8190
E-fermi : -0.4016 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9982 2.00000
2 -22.6744 2.00000
3 -22.6617 2.00000
4 -22.6280 2.00000
5 -22.6103 2.00000
6 -22.5759 2.00000
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98 -11.4542 2.00000
99 -11.3272 2.00000
100 -11.2103 2.00000
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102 -11.0732 2.00000
103 -11.0454 2.00000
104 -10.9968 2.00000
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106 -10.9006 2.00000
107 -10.8362 2.00000
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111 -10.5500 2.00000
112 -10.5319 2.00000
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114 -10.3795 2.00000
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116 -10.2732 2.00000
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118 -10.2070 2.00000
119 -10.1860 2.00000
120 -10.1103 2.00000
121 -10.0565 2.00000
122 -10.0065 2.00000
123 -9.9206 2.00000
124 -9.8008 2.00000
125 -9.7116 2.00000
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127 -9.4757 2.00000
128 -9.4188 2.00000
129 -9.3283 2.00000
130 -9.2180 2.00000
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132 -9.1170 2.00000
133 -9.1001 2.00000
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148 -8.0787 2.00000
149 -8.0169 2.00000
150 -7.9037 2.00000
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152 -7.8497 2.00000
153 -7.8016 2.00000
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155 -7.7134 2.00000
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160 -7.4277 2.00000
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162 -7.3459 2.00000
163 -7.3010 2.00000
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165 -7.1929 2.00000
166 -7.1580 2.00000
167 -7.1435 2.00000
168 -7.1227 2.00000
169 -7.1189 2.00000
170 -7.1048 2.00000
171 -7.0535 2.00000
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199 -6.3375 2.00000
200 -6.2951 2.00000
201 -6.2706 2.00000
202 -6.2250 2.00000
203 -6.1952 2.00000
204 -6.1785 2.00000
205 -6.1457 2.00000
206 -6.1242 2.00000
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208 -6.1034 2.00000
209 -6.0531 2.00000
210 -6.0256 2.00000
211 -6.0043 2.00000
212 -5.9959 2.00000
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214 -5.9433 2.00000
215 -5.9190 2.00000
216 -5.9088 2.00000
217 -5.8904 2.00000
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219 -5.8520 2.00000
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223 -5.7536 2.00000
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234 -5.4605 2.00000
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242 -5.2588 2.00000
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246 -5.1760 2.00000
247 -5.1192 2.00000
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250 -5.0824 2.00000
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253 -4.9785 2.00000
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255 -4.9423 2.00000
256 -4.9189 2.00000
257 -4.8543 2.00000
258 -4.8416 2.00000
259 -4.8164 2.00000
260 -4.7837 2.00000
261 -4.7696 2.00000
262 -4.7390 2.00000
263 -4.6950 2.00000
264 -4.6455 2.00000
265 -4.6312 2.00000
266 -4.5627 2.00000
267 -4.4911 2.00000
268 -4.3965 2.00000
269 -4.3435 2.00000
270 -4.3179 2.00000
271 -4.2984 2.00000
272 -4.1499 2.00000
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274 -4.1123 2.00000
275 -4.0796 2.00000
276 -3.9926 2.00000
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278 -3.8659 2.00000
279 -3.8100 2.00000
280 -3.7105 2.00000
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282 -3.5624 2.00000
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286 -3.4089 2.00000
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344 -0.6434 2.07084
345 -0.5590 1.97320
346 -0.5393 1.91154
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348 0.5888 -0.00000
349 0.7849 -0.00000
350 0.8412 -0.00000
351 1.0204 -0.00000
352 1.1412 -0.00000
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356 1.7953 -0.00000
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406 5.2466 0.00000
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436 6.8505 0.00000
437 6.8798 0.00000
438 6.9200 0.00000
439 6.9423 0.00000
440 6.9926 0.00000
441 6.9998 0.00000
442 7.0262 0.00000
443 7.0775 0.00000
444 7.1344 0.00000
445 7.1438 0.00000
446 7.1801 0.00000
447 7.1920 0.00000
448 7.2265 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.451 -0.034 -0.311 -0.105 -0.004 -0.069
-4.360 2.234 0.285 0.054 0.239 0.067 0.003 0.045
-0.451 0.285 1.888 -0.198 0.247 0.204 -0.039 0.035
-0.034 0.054 -0.198 1.402 0.210 -0.039 0.119 0.027
-0.311 0.239 0.247 0.210 1.523 0.035 0.028 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3818.84645 117.61297 -2860.48535 -155.80077 2273.36383 1157.53828
Hartree 6022.19701 9693.10330 6581.97958 -292.97218 1164.54694 228.80787
E(xc) -2772.75587 -2774.49038 -2771.91120 1.05455 5.79391 4.96969
Local -10838.19640-18533.52259-12404.63421 476.80099 -3366.28918 -1305.14697
n-local -1259.69229 -1258.77063 -1258.21042 -8.24870 0.22115 -5.27603
augment 137.11366 139.32883 140.84220 -0.37732 2.26606 0.21117
Kinetic 11614.41375 11704.83167 11657.90076 -18.42503 -81.28380 -76.69119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9522064 -16.0924533 -18.7042579 2.0315534 -1.3810898 4.4128249
in kB -13.0125126 -10.4952428 -12.1986204 1.3249469 -0.9007249 2.8779744
external PRESSURE = -11.9021253 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.109E+02 0.388E+01 0.596E+02 0.535E-12 0.178E-12 0.136E-11 -.109E+02 -.390E+01 -.596E+02 -.293E-03 -.285E-02 0.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61822 5.97862 11.94518 -0.006339 -0.005058 -0.002499
0.30605 6.68310 12.55087 0.002182 0.000234 0.004529
0.39679 7.95464 11.96580 0.000502 -0.008869 0.004675
12.79187 8.06406 10.92939 0.000683 0.005597 -0.001189
1.31831 8.90016 12.40126 0.010227 0.006993 0.005046
2.12237 8.49107 13.45941 0.004596 0.006883 -0.005835
2.04174 7.21230 0.49117 0.001351 -0.005378 -0.000721
1.13787 6.25642 0.04256 0.009703 -0.001201 0.011899
2.88328 7.18892 1.71504 -0.005058 0.015259 0.000676
3.01408 9.32526 0.76290 -0.006043 -0.004765 0.009444
3.64674 9.09062 3.13719 -0.011197 -0.007836 -0.004137
4.58775 10.10867 3.27641 0.003955 -0.000512 -0.007692
4.68006 10.81952 4.47427 0.006933 0.011548 0.008066
3.82602 10.49081 5.52506 0.004221 0.004501 0.007660
2.88857 9.45855 5.39322 -0.001946 0.000259 0.002646
2.79842 8.75983 4.20343 -0.002683 -0.008104 0.000670
4.47835 12.28622 7.05326 -0.006351 -0.004011 -0.009846
5.86682 12.38752 7.08924 -0.012717 -0.003832 0.008364
6.44602 0.04132 7.67476 0.006576 0.004688 -0.003326
5.63379 1.04450 8.20480 -0.005717 -0.005839 0.005496
4.24150 0.95077 8.12481 -0.001059 0.009611 -0.002207
3.66858 13.30446 7.54448 0.009895 -0.011068 0.005113
7.16833 2.06050 9.92404 -0.005431 -0.003492 0.005150
7.29352 3.43333 10.48580 0.005034 0.009051 0.002308
6.35143 4.25245 9.85544 0.008413 0.001000 0.001723
5.67173 3.45499 8.81319 -0.001483 0.003521 -0.000572
6.15935 5.58899 10.19041 -0.001388 0.006306 -0.001479
7.02767 6.07117 11.16146 -0.000198 0.010726 -0.001572
7.99191 5.26064 11.76581 -0.005090 -0.006540 -0.003115
8.14843 3.91052 11.47303 0.005632 0.001686 0.008765
8.84929 6.11465 12.61489 -0.000415 -0.000225 -0.002553
7.23091 7.46717 11.63194 0.002249 -0.008560 -0.002629
9.28318 8.57012 12.60414 -0.004007 -0.001694 -0.001534
10.26340 8.51421 0.06303 -0.004973 0.001779 -0.007162
11.25521 9.48460 0.10970 0.006654 0.002928 -0.005390
11.24787 10.53446 12.73243 0.005744 0.010120 0.005283
10.23397 10.63552 11.78009 0.001867 -0.007268 -0.006220
9.25404 9.65092 11.70858 0.006358 0.006618 0.001516
12.59448 11.97459 0.46089 -0.007104 -0.005012 0.002242
0.46115 12.10290 0.84466 0.007883 -0.001669 -0.025337
0.77279 12.50141 2.15000 0.022466 -0.001062 0.010242
13.20838 12.80460 3.03550 -0.001284 -0.000923 -0.007531
11.87683 12.78336 2.59774 0.001910 -0.004000 -0.007431
11.56433 12.35451 1.32358 0.006209 0.004496 -0.003578
12.54475 12.32576 5.32689 -0.000070 -0.003697 -0.002936
12.60102 13.03692 6.60888 0.004020 0.005312 0.004144
0.19113 0.47880 6.54743 -0.000815 -0.005472 -0.007490
0.67740 0.53006 5.12413 -0.002803 -0.001229 -0.002765
0.61436 1.16334 7.68346 0.001277 -0.000854 0.004599
13.31282 0.96180 8.83100 -0.000807 -0.001005 0.008568
12.14454 0.20500 8.80412 0.000078 -0.002210 -0.015592
11.77530 12.89784 7.71275 0.002680 0.003819 0.009115
11.44872 0.31212 10.09811 -0.001085 0.000908 0.002572
0.04403 1.48623 10.24594 0.000017 -0.005671 -0.002615
11.91282 1.47447 12.25769 -0.003415 -0.002153 0.008513
10.56194 1.49058 12.65230 -0.004988 0.006131 0.003357
10.19459 1.93939 0.38219 -0.015763 -0.007001 0.002689
11.16497 2.40275 1.27200 -0.000400 0.007244 0.002566
12.51143 2.36202 0.90209 -0.001203 -0.004821 0.003443
12.88633 1.88895 13.18566 0.012800 0.008452 0.009370
9.77034 3.39507 3.04058 0.005965 -0.003397 -0.016165
8.81094 4.03755 2.24980 -0.000407 0.000344 -0.002871
7.74905 4.71572 2.85578 0.002503 -0.003807 -0.005090
7.63499 4.75547 4.24365 -0.015112 0.003533 0.011307
8.58858 4.09557 5.03140 0.003958 -0.004802 -0.014793
9.64453 3.41522 4.43827 0.014132 -0.007016 0.003542
5.40467 5.37006 5.42396 -0.003735 0.012605 0.010374
5.12762 6.50953 6.37361 -0.013199 -0.005371 -0.003542
6.23554 7.36539 6.36480 -0.013162 0.002830 -0.000299
7.18136 6.87842 5.33819 -0.005206 0.003203 0.002669
6.37741 8.44714 7.23049 0.005350 0.003697 -0.000580
5.30649 8.65317 8.08815 0.005230 -0.004500 -0.005942
4.15489 7.86412 8.05076 0.005774 -0.005465 -0.006522
4.03395 6.75944 7.20389 -0.007309 -0.002538 -0.002977
3.15433 8.48333 8.96731 -0.003621 -0.000198 0.002323
5.10678 9.75349 9.06076 -0.001945 -0.010835 -0.002842
3.04665 10.77307 10.04259 -0.004300 0.002672 0.008665
1.68229 10.92833 9.77448 -0.004734 0.000445 0.000538
1.01470 12.09723 10.13164 -0.000229 0.000897 0.003088
1.72070 13.17468 10.67515 -0.007697 0.001064 -0.000262
3.05130 12.97608 11.05868 -0.000996 -0.006818 -0.001499
3.70712 11.77940 10.76907 -0.001490 0.005055 0.003232
1.51415 3.61968 10.07093 0.005974 -0.016013 0.043595
0.10736 3.06119 10.24648 0.001479 0.013925 -0.008445
12.57606 3.59605 9.26827 -0.003048 -0.007500 0.006632
12.96808 4.30339 8.18291 -0.010962 0.009795 -0.004378
0.90414 4.51792 7.88918 0.002072 -0.003063 -0.002022
1.86777 4.16288 8.76875 0.034538 -0.001992 0.000054
11.08454 5.87808 7.97986 0.011426 -0.005727 0.006924
10.87351 6.99971 7.05951 -0.007145 -0.003700 0.005055
11.51113 6.70728 5.84495 0.009974 -0.009242 0.003122
12.29456 5.45983 6.03319 -0.003145 -0.002064 0.002930
11.38294 7.52839 4.72713 0.004977 -0.011061 0.003933
10.62695 8.67661 4.94064 -0.004409 -0.003248 0.002407
10.10733 9.01392 6.19238 0.000919 0.000616 0.009295
10.19009 8.18313 7.29774 0.001203 -0.004353 0.007222
9.32884 10.26072 6.06402 -0.004661 0.013414 0.003691
10.09200 9.65609 3.95915 -0.004280 0.010405 0.009151
8.61083 11.68920 4.17643 0.003001 0.001269 0.005442
7.82218 11.58060 3.02642 0.007094 0.007334 0.012199
7.03807 12.65624 2.60699 0.006049 -0.004155 0.011422
7.04425 0.37430 3.35151 -0.001587 -0.005853 -0.008683
7.87532 0.49523 4.47090 0.007008 0.005884 0.015007
8.65871 12.90115 4.87864 0.005525 0.002833 0.001683
5.59433 1.73279 1.95335 0.003676 -0.009654 0.017111
4.41095 2.46774 2.07055 0.018117 -0.001785 0.003007
3.75584 2.87286 0.91074 -0.022524 0.015073 0.004495
4.26058 2.54051 13.18776 0.009288 -0.001775 0.028993
5.44090 1.80342 13.09562 0.003428 -0.008842 0.010383
6.12705 1.40500 0.70457 -0.004561 0.006784 -0.004538
12.08154 6.86708 11.02378 -0.000837 -0.002061 0.002342
3.38519 8.50764 1.86614 -0.009171 -0.005695 -0.005942
6.19215 2.15162 8.89796 -0.004149 -0.000203 -0.007256
8.42234 7.45308 12.40059 0.006159 0.009176 0.001560
13.38289 13.01874 4.43432 -0.002609 0.002081 0.006950
12.27308 1.05628 10.94242 -0.003917 -0.003519 -0.015114
6.71395 5.62795 4.91381 0.005133 -0.002164 -0.019379
3.75229 9.65339 9.50155 -0.008169 0.001663 0.003950
12.04665 5.03703 7.38385 -0.012478 0.005019 0.001750
9.30153 10.56927 4.70018 -0.015184 0.009346 -0.014046
3.79734 11.11268 6.74834 0.009863 0.018348 0.007708
12.19794 4.85432 12.18735 0.003520 -0.003395 0.003637
12.54791 8.96749 10.14216 -0.000345 0.003612 -0.003910
3.07543 6.26417 2.48954 0.000011 -0.007314 0.005563
3.32681 10.49613 0.61585 0.003261 -0.000352 -0.006520
12.27815 11.47772 12.74111 0.004714 0.000664 0.000044
7.73105 1.04057 10.28276 0.000785 0.000575 0.007352
4.82942 3.83285 8.01008 0.000892 0.003361 -0.008873
9.76551 5.75208 13.33532 0.002267 0.006394 0.009512
6.53349 8.44299 11.39848 0.001019 0.001282 0.000082
10.91719 2.78412 2.58308 -0.011738 0.002975 0.009033
11.92963 11.29630 5.08298 -0.003267 -0.001785 -0.002771
1.51535 1.25871 4.62527 0.002329 -0.000835 0.001535
10.33915 13.31875 10.34792 -0.007726 -0.000135 -0.002316
2.29706 3.67418 11.02669 -0.017034 -0.001713 -0.039542
1.22225 0.99280 10.88800 -0.000226 -0.003838 -0.003095
4.70744 4.41997 5.13513 -0.007597 -0.001640 -0.005997
8.17908 7.43766 4.90393 -0.004347 -0.003910 -0.003801
2.01972 8.07669 9.18988 -0.004104 -0.006392 -0.002444
5.91549 10.59902 9.39516 0.004153 0.007168 -0.001849
6.22943 1.45404 3.15137 -0.002947 0.001672 -0.017536
10.53857 5.67843 9.06375 -0.001675 0.000637 0.001373
13.03546 4.88731 5.25353 -0.005236 0.005485 -0.010167
8.77429 10.88199 6.96768 0.007691 -0.011969 -0.004028
10.23386 9.66992 2.75145 -0.001609 0.004378 -0.014044
1.36530 9.90486 11.98581 -0.001310 -0.008116 0.001163
1.03892 5.27266 0.50261 0.000153 0.006164 0.002485
5.22456 10.37278 2.43456 -0.001459 0.003494 0.011061
5.39622 11.63341 4.57005 0.005122 0.005910 -0.001251
2.21274 9.24398 6.22171 -0.001107 0.005683 -0.004680
2.05242 7.97358 4.08937 -0.001167 0.006573 0.000516
6.51139 11.58379 6.74072 -0.001283 0.000975 -0.002058
7.52926 0.09907 7.76856 0.004587 -0.005770 -0.000194
3.61766 1.73017 8.55655 -0.000204 -0.004443 0.001317
2.59125 13.16007 7.53480 0.002892 0.001617 -0.001194
5.41179 6.21244 9.70206 0.007428 -0.000632 -0.001731
8.91534 3.29801 11.94757 -0.006847 0.007856 0.000828
10.26623 7.70841 0.78912 0.003237 0.005442 0.001470
12.01318 9.44022 0.89000 0.004225 0.009119 0.002064
10.20453 11.48105 11.09572 0.012387 0.002441 0.000117
8.46865 9.73592 10.95857 0.006614 0.001630 -0.005179
1.26063 11.84123 0.15101 0.000200 0.001871 0.016085
1.81310 12.53227 2.47665 -0.008325 -0.000704 -0.008983
11.07624 13.07800 3.27565 -0.001951 0.001898 -0.002324
10.52675 12.28844 0.99910 0.001735 0.001246 0.001451
1.48380 1.81858 7.65495 -0.005564 -0.005417 -0.000707
10.90834 12.23505 7.74321 0.003756 0.003621 -0.007396
9.79568 1.11991 11.97338 0.003884 0.001106 0.009328
9.14541 1.90390 0.67540 0.007164 -0.000450 -0.006934
13.26811 2.67762 1.62259 0.000227 -0.005362 -0.012026
0.47453 1.84508 12.93456 -0.003080 -0.001168 0.001676
8.92799 4.07627 1.16991 0.001222 -0.003097 0.008388
7.02256 5.24849 2.24073 -0.003441 0.003100 -0.007188
8.50919 4.13930 6.11995 0.000483 0.001920 0.000878
10.40179 2.91189 5.04154 0.000073 0.002707 -0.006218
7.24988 9.10032 7.24090 -0.005601 -0.002819 -0.003042
3.14173 6.13733 7.18677 -0.000980 0.003933 -0.000547
1.10639 10.12819 9.31629 -0.000568 0.004582 0.002748
13.41559 12.12287 9.97322 -0.000419 0.000245 -0.001814
3.58208 0.30595 11.57477 -0.001498 -0.001477 -0.000159
4.74796 11.65858 11.05685 -0.003901 0.000808 0.002376
13.26172 3.36658 11.25971 0.007855 -0.003305 -0.005875
11.51969 3.44000 9.48376 0.007952 -0.003051 0.003815
1.16997 4.99723 6.94686 -0.001119 -0.004533 -0.006914
2.92082 4.36962 8.57796 -0.017613 -0.005896 -0.002891
11.81213 7.27296 3.75750 -0.007782 0.004764 0.003213
9.74382 8.43138 8.26143 -0.000356 0.001466 -0.012257
7.79722 10.64205 2.47398 0.002603 -0.011945 -0.002754
6.38856 12.54259 1.74033 0.002853 0.001543 0.003852
7.86245 1.43304 5.02351 0.002809 -0.014592 -0.007625
9.28299 12.99425 5.76520 -0.003707 -0.005276 -0.005264
4.03980 2.72575 3.06407 0.004480 0.000439 -0.017823
2.84167 3.46283 0.99711 0.001875 -0.004432 0.001135
5.84574 1.52055 12.12356 -0.002638 -0.006667 0.005059
7.06088 0.85128 0.61828 0.002751 -0.000638 -0.001679
11.30190 6.61218 10.40862 0.004446 -0.006410 -0.000446
3.73200 2.86060 12.29272 -0.018005 0.003595 -0.011174
-----------------------------------------------------------------------------------
total drift: -0.017922 -0.017282 0.057486
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6326247369 eV
energy without entropy= -1428.6811149914 energy(sigma->0) = -1428.64878816
d Force = 0.6131122E-04[ 0.623E-04, 0.603E-04] d Energy = 0.7179657E-04-0.105E-04
d Force =-0.2182903E+00[-0.218E+00,-0.218E+00] d Ewald =-0.2182905E+00 0.267E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2288754E-04 (-0.6330223E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5101451 magnetization
free energy = -0.142863260358E+04 energy without entropy= -0.142868099911E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1018786E-03 (-0.1293558E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5103116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
0.9894
free energy = -0.142863270546E+04 energy without entropy= -0.142868112174E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.7495139E-05 (-0.3160719E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5103116 magnetization
free energy = -0.142863269796E+04 energy without entropy= -0.142868111211E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1545 2 -55.2477 3 -55.2658 4 -57.1733 5 -55.1131
6 -55.3175 7 -55.3327 8 -55.2167 9 -57.2565 10 -57.2768
11 -55.3666 12 -54.4495 13 -54.3305 14 -55.8802 15 -54.3833
16 -54.4998 17 -55.6893 18 -54.2666 19 -54.3678 20 -55.4066
21 -54.4222 22 -54.2600 23 -57.4284 24 -55.5376 25 -55.5330
26 -57.4695 27 -55.4366 28 -55.5421 29 -55.5084 30 -55.3571
31 -57.4044 32 -57.4500 33 -55.3208 34 -54.1318 35 -54.0819
36 -55.4456 37 -53.8929 38 -54.1519 39 -55.5835 40 -54.1509
41 -54.3212 42 -55.2676 43 -54.2809 44 -54.1400 45 -57.3192
46 -55.3467 47 -55.4266 48 -57.3108 49 -55.2934 50 -55.4978
51 -55.2679 52 -55.2143 53 -56.9552 54 -57.5102 55 -55.3803
56 -54.2127 57 -54.3032 58 -55.7107 59 -54.1841 60 -54.2818
61 -55.9923 62 -54.4026 63 -54.5721 64 -55.4141 65 -54.6741
66 -54.5166 67 -57.2316 68 -55.4000 69 -55.3993 70 -57.2919
71 -55.2401 72 -55.3414 73 -55.3932 74 -55.3226 75 -57.3320
76 -57.1738 77 -55.3174 78 -54.1833 79 -54.2384 80 -55.7609
81 -54.1484 82 -54.1964 83 -56.4660 84 -55.0543 85 -55.0439
86 -56.0599 87 -55.1974 88 -54.6370 89 -57.8855 90 -55.6148
91 -55.6213 92 -57.7331 93 -55.4273 94 -55.4555 95 -55.4380
96 -55.4161 97 -57.3602 98 -57.3067 99 -55.4583 100 -54.5534
101 -54.4393 102 -55.8759 103 -54.3227 104 -54.5298 105 -55.4736
106 -53.8042 107 -53.8656 108 -53.6594 109 -53.9883 110 -54.0605
111 -70.2756 112 -70.6310 113 -70.9105 114 -70.8766 115 -70.7001
116 -70.5764 117 -70.6092 118 -70.7006 119 -71.2012 120 -70.8079
121 -77.2687 122 -75.8459 123 -75.8171 124 -75.9596 125 -76.0129
126 -76.8714 127 -76.1021 128 -76.1901 129 -76.1439 130 -76.1541
131 -77.3048 132 -76.0982 133 -75.9465 134 -75.5379 135 -75.7630
136 -77.1947 137 -75.8627 138 -76.0266 139 -76.0153 140 -75.8835
141 -77.1441 142 -76.7063 143 -76.4569 144 -76.0736 145 -75.9995
146 -37.9612 147 -38.1246 148 -37.6309 149 -37.6405 150 -37.7641
151 -37.7753 152 -37.4816 153 -37.5227 154 -37.7605 155 -37.6619
156 -38.4103 157 -38.2180 158 -37.2878 159 -37.4163 160 -36.9768
161 -37.2928 162 -37.3353 163 -37.4303 164 -37.5841 165 -37.4477
166 -38.2989 167 -38.1271 168 -37.2461 169 -37.7234 170 -37.4140
171 -37.4428 172 -37.6391 173 -37.7356 174 -38.0413 175 -37.8632
176 -38.1781 177 -38.2693 178 -37.2788 179 -37.6889 180 -37.3827
181 -37.2064 182 -37.8873 183 -38.1175 184 -38.1973 185 -37.7461
186 -38.3385 187 -38.3711 188 -37.7118 189 -37.7540 190 -37.6030
191 -37.8176 192 -36.8941 193 -37.0565 194 -37.3347 195 -37.5876
196 -39.8473 197 -36.8183
E-fermi : -0.4012 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9982 2.00000
2 -22.6739 2.00000
3 -22.6611 2.00000
4 -22.6282 2.00000
5 -22.6114 2.00000
6 -22.5764 2.00000
7 -22.5645 2.00000
8 -22.5409 2.00000
9 -22.4754 2.00000
10 -22.4480 2.00000
11 -22.4097 2.00000
12 -22.4047 2.00000
13 -22.3539 2.00000
14 -22.2886 2.00000
15 -22.2292 2.00000
16 -22.1023 2.00000
17 -22.0858 2.00000
18 -21.9864 2.00000
19 -21.9348 2.00000
20 -21.9080 2.00000
21 -21.8831 2.00000
22 -21.8694 2.00000
23 -21.8010 2.00000
24 -21.7436 2.00000
25 -21.4881 2.00000
26 -20.2847 2.00000
27 -19.9567 2.00000
28 -19.8910 2.00000
29 -19.8785 2.00000
30 -19.7762 2.00000
31 -19.7391 2.00000
32 -19.7367 2.00000
33 -19.7022 2.00000
34 -19.6572 2.00000
35 -19.3877 2.00000
36 -18.1729 2.00000
37 -18.1046 2.00000
38 -17.9792 2.00000
39 -17.9343 2.00000
40 -17.7590 2.00000
41 -17.2894 2.00000
42 -17.1353 2.00000
43 -17.1197 2.00000
44 -16.9792 2.00000
45 -16.9083 2.00000
46 -16.8508 2.00000
47 -16.7675 2.00000
48 -16.6902 2.00000
49 -16.5928 2.00000
50 -16.4080 2.00000
51 -16.0267 2.00000
52 -15.9574 2.00000
53 -15.8628 2.00000
54 -15.7566 2.00000
55 -15.6289 2.00000
56 -15.3688 2.00000
57 -15.2829 2.00000
58 -15.2540 2.00000
59 -15.0702 2.00000
60 -15.0145 2.00000
61 -14.9971 2.00000
62 -14.7877 2.00000
63 -14.7558 2.00000
64 -14.7264 2.00000
65 -14.4264 2.00000
66 -14.3384 2.00000
67 -14.2922 2.00000
68 -14.2270 2.00000
69 -14.1988 2.00000
70 -14.1797 2.00000
71 -14.0913 2.00000
72 -14.0273 2.00000
73 -13.9906 2.00000
74 -13.9738 2.00000
75 -13.9292 2.00000
76 -13.8697 2.00000
77 -13.7146 2.00000
78 -13.6491 2.00000
79 -13.4930 2.00000
80 -13.3870 2.00000
81 -13.0470 2.00000
82 -12.9241 2.00000
83 -12.8915 2.00000
84 -12.7898 2.00000
85 -12.6644 2.00000
86 -12.5716 2.00000
87 -12.5552 2.00000
88 -12.5094 2.00000
89 -12.4497 2.00000
90 -12.2893 2.00000
91 -12.1759 2.00000
92 -12.0060 2.00000
93 -11.9722 2.00000
94 -11.7482 2.00000
95 -11.7095 2.00000
96 -11.6243 2.00000
97 -11.4687 2.00000
98 -11.4541 2.00000
99 -11.3268 2.00000
100 -11.2103 2.00000
101 -11.1700 2.00000
102 -11.0730 2.00000
103 -11.0451 2.00000
104 -10.9967 2.00000
105 -10.9819 2.00000
106 -10.9004 2.00000
107 -10.8360 2.00000
108 -10.6947 2.00000
109 -10.6565 2.00000
110 -10.5726 2.00000
111 -10.5498 2.00000
112 -10.5316 2.00000
113 -10.4226 2.00000
114 -10.3795 2.00000
115 -10.3406 2.00000
116 -10.2733 2.00000
117 -10.2677 2.00000
118 -10.2072 2.00000
119 -10.1856 2.00000
120 -10.1100 2.00000
121 -10.0562 2.00000
122 -10.0065 2.00000
123 -9.9204 2.00000
124 -9.8006 2.00000
125 -9.7116 2.00000
126 -9.5757 2.00000
127 -9.4755 2.00000
128 -9.4185 2.00000
129 -9.3284 2.00000
130 -9.2180 2.00000
131 -9.1752 2.00000
132 -9.1170 2.00000
133 -9.1001 2.00000
134 -9.0438 2.00000
135 -8.9526 2.00000
136 -8.8618 2.00000
137 -8.8178 2.00000
138 -8.8019 2.00000
139 -8.7869 2.00000
140 -8.7111 2.00000
141 -8.7029 2.00000
142 -8.4664 2.00000
143 -8.4011 2.00000
144 -8.3547 2.00000
145 -8.2854 2.00000
146 -8.1457 2.00000
147 -8.1088 2.00000
148 -8.0787 2.00000
149 -8.0169 2.00000
150 -7.9037 2.00000
151 -7.8672 2.00000
152 -7.8499 2.00000
153 -7.8017 2.00000
154 -7.7845 2.00000
155 -7.7136 2.00000
156 -7.6732 2.00000
157 -7.6278 2.00000
158 -7.5766 2.00000
159 -7.5327 2.00000
160 -7.4279 2.00000
161 -7.3950 2.00000
162 -7.3457 2.00000
163 -7.3006 2.00000
164 -7.2178 2.00000
165 -7.1928 2.00000
166 -7.1580 2.00000
167 -7.1434 2.00000
168 -7.1226 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3819.39564 117.69206 -2859.57882 -155.48143 2273.15238 1158.18720
Hartree 6022.02574 9693.23462 6582.47992 -292.83547 1164.45352 229.25495
E(xc) -2772.75563 -2774.48933 -2771.90683 1.05545 5.79350 4.97063
Local -10837.52670-18533.72335-12406.00209 476.37182 -3365.99466 -1306.22163
n-local -1259.68167 -1258.76898 -1258.20155 -8.25385 0.22550 -5.27616
augment 137.11377 139.32839 140.84158 -0.37781 2.26579 0.21026
Kinetic 11614.43502 11704.84596 11657.84042 -18.44084 -81.28343 -76.71626
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9707436 -16.0662391 -18.7129822 2.0378571 -1.3873942 4.4089905
in kB -13.0246023 -10.4781464 -12.2043103 1.3290581 -0.9048365 2.8754737
external PRESSURE = -11.9023530 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.245E+01 0.149E+02 -.597E+02 0.204E+01 -.147E+02 0.654E+02 0.414E+00 -.210E+00 -.569E+01 0.670E-03 -.335E-03 -.319E-04
-.383E+02 0.285E+02 -.379E+02 0.423E+02 -.312E+02 0.411E+02 -.402E+01 0.266E+01 -.314E+01 0.120E-03 -.751E-04 -.570E-04
-.403E+02 -.251E+02 -.960E+01 0.450E+02 0.287E+02 0.971E+01 -.472E+01 -.361E+01 -.105E+00 -.132E-03 -.906E-04 0.319E-03
0.554E+02 0.320E+02 0.183E+02 -.602E+02 -.354E+02 -.184E+02 0.484E+01 0.340E+01 0.981E-01 -.166E-03 -.106E-03 -.380E-04
0.414E+02 0.311E+02 0.386E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.243E+01 0.114E-03 -.121E-03 -.153E-03
0.483E+02 0.297E+02 0.108E+02 -.542E+02 -.297E+02 -.116E+02 0.588E+01 0.198E-01 0.822E+00 -.131E-03 0.535E-03 -.277E-03
-.458E+02 -.330E+02 -.482E+02 0.486E+02 0.372E+02 0.510E+02 -.282E+01 -.426E+01 -.279E+01 0.175E-03 -.250E-03 -.269E-03
-.679E+02 -.639E+01 -.528E+02 0.737E+02 0.571E+01 0.543E+02 -.576E+01 0.676E+00 -.152E+01 0.465E-04 0.548E-03 0.146E-03
0.476E+01 -.265E+02 -.581E+02 -.637E+01 0.282E+02 0.632E+02 0.163E+01 -.168E+01 -.518E+01 -.377E-03 0.138E-04 -.672E-03
0.732E+02 0.109E+02 -.831E+00 -.789E+02 -.116E+02 0.203E+01 0.572E+01 0.743E+00 -.119E+01 0.503E-04 -.112E-03 -.463E-03
-.335E+02 -.271E+02 0.655E+02 0.350E+02 0.296E+02 -.707E+02 -.149E+01 -.249E+01 0.515E+01 0.768E-04 0.238E-03 0.367E-03
-.409E+02 -.182E+02 0.150E+02 0.466E+02 0.192E+02 -.160E+02 -.575E+01 -.106E+01 0.104E+01 -.249E-03 0.653E-03 0.286E-03
-.406E+02 0.220E+02 0.639E+02 0.428E+02 -.234E+02 -.691E+02 -.230E+01 0.139E+01 0.525E+01 0.313E-03 0.308E-03 -.118E-03
0.239E+02 -.182E+02 -.571E+02 -.262E+02 0.196E+02 0.623E+02 0.238E+01 -.139E+01 -.522E+01 -.138E-03 0.153E-03 -.561E-04
0.228E+02 0.500E+02 0.554E+02 -.229E+02 -.550E+02 -.584E+02 0.727E-01 0.504E+01 0.300E+01 0.282E-04 0.695E-04 -.138E-03
0.378E+02 0.218E+02 0.618E+02 -.413E+02 -.224E+02 -.665E+02 0.349E+01 0.623E+00 0.466E+01 -.149E-03 -.324E-03 0.965E-04
-.338E+00 -.463E+02 -.374E+02 0.239E+00 0.514E+02 0.404E+02 0.103E+00 -.506E+01 -.294E+01 -.246E-03 -.534E-05 0.134E-03
-.273E+02 -.342E+02 -.468E+02 0.306E+02 0.347E+02 0.516E+02 -.330E+01 -.487E+00 -.480E+01 0.216E-03 -.283E-04 -.159E-03
0.378E+02 -.162E+02 -.443E+02 -.398E+02 0.176E+02 0.496E+02 0.199E+01 -.141E+01 -.536E+01 -.684E-03 -.238E-03 -.366E-04
0.442E+02 -.298E+02 -.176E+02 -.490E+02 0.329E+02 0.181E+02 0.480E+01 -.313E+01 -.483E+00 -.249E-04 -.687E-06 -.348E-03
-.135E+02 0.260E+02 0.251E+02 0.157E+02 -.276E+02 -.302E+02 -.214E+01 0.154E+01 0.510E+01 0.513E-03 0.518E-03 0.258E-03
-.395E+02 0.365E+02 0.212E+02 0.445E+02 -.394E+02 -.217E+02 -.493E+01 0.294E+01 0.521E+00 0.896E-04 0.277E-03 -.815E-07
0.554E+02 0.299E+01 0.316E+02 -.609E+02 -.485E+01 -.360E+02 0.555E+01 0.185E+01 0.435E+01 0.210E-04 0.363E-03 0.944E-04
0.103E+02 -.183E+02 0.167E+02 -.133E+02 0.201E+02 -.216E+02 0.296E+01 -.180E+01 0.485E+01 0.907E-03 0.524E-04 0.190E-03
-----------------------------------------------------------------------------------------------
0.109E+02 0.387E+01 0.596E+02 0.544E-12 0.927E-12 0.536E-12 -.109E+02 -.388E+01 -.595E+02 -.739E-02 -.320E-02 0.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61836 5.97843 11.94544 -0.007884 -0.002949 -0.005392
0.30602 6.68304 12.55113 0.004819 0.001793 0.005708
0.39680 7.95453 11.96595 0.002410 -0.010220 0.006823
12.79195 8.06378 10.92951 0.002863 0.007078 0.000427
1.31843 8.89995 12.40142 0.008062 0.012892 0.000219
2.12244 8.49106 13.45959 0.004724 0.006464 -0.005953
2.04173 7.21237 0.49146 0.002782 -0.005272 0.000634
1.13792 6.25656 0.04282 0.007470 -0.008710 0.014603
2.88323 7.18903 1.71541 -0.006567 0.023740 -0.005958
3.01416 9.32533 0.76292 -0.005638 -0.007101 0.012569
3.64668 9.09092 3.13747 -0.013327 -0.009888 -0.010496
4.58778 10.10888 3.27662 0.004779 -0.001297 -0.010146
4.68004 10.81967 4.47449 0.013328 0.016659 0.006408
3.82598 10.49100 5.52517 0.004319 0.007231 0.012627
2.88847 9.45887 5.39324 -0.007385 -0.000255 0.012300
2.79820 8.76015 4.20358 -0.003171 -0.010980 -0.002603
4.47841 12.28642 7.05346 -0.003168 -0.002622 -0.010673
5.86696 12.38772 7.08934 -0.015483 -0.003717 0.008953
6.44619 0.04146 7.67490 0.006270 0.006664 -0.002176
5.63400 1.04472 8.20500 -0.008479 -0.010560 0.002764
4.24166 0.95095 8.12497 -0.000170 0.014413 0.000073
3.66870 13.30477 7.54458 0.010732 -0.014605 0.005149
7.16820 2.06058 9.92442 -0.003571 -0.006000 0.006275
7.29349 3.43338 10.48600 0.007172 0.013283 0.005214
6.35169 4.25265 9.85538 0.008659 -0.002283 0.001098
5.67203 3.45512 8.81312 -0.001396 0.006333 0.000881
6.15979 5.58922 10.19014 -0.002135 0.007804 -0.000246
7.02792 6.07135 11.16133 -0.000066 0.011673 -0.001355
7.99201 5.26080 11.76592 -0.005881 -0.005124 -0.003162
8.14836 3.91069 11.47333 0.003391 -0.002700 0.007256
8.84939 6.11486 12.61495 -0.002162 -0.000254 -0.004227
7.23120 7.46741 11.63163 0.004691 -0.011905 -0.002032
9.28342 8.57025 12.60395 -0.001977 0.000656 -0.000613
10.26347 8.51449 0.06310 -0.004486 0.002802 -0.008396
11.25540 9.48490 0.10975 0.000594 -0.001324 -0.007990
11.24828 10.53454 12.73221 0.007267 0.010233 0.007812
10.23457 10.63563 11.77978 -0.003889 -0.014986 -0.006692
9.25450 9.65099 11.70825 0.007541 0.007721 0.001316
12.59491 11.97468 0.46076 -0.002774 -0.006298 0.003841
0.46165 12.10286 0.84479 0.003950 -0.003237 -0.033788
0.77312 12.50142 2.15009 0.022104 -0.000639 0.011369
13.20855 12.80466 3.03542 0.001155 -0.002117 -0.007342
11.87706 12.78343 2.59762 0.003458 -0.002606 -0.005521
11.56476 12.35464 1.32352 0.001686 0.001875 -0.013426
12.54468 12.32574 5.32677 0.000056 -0.004697 -0.005383
12.60092 13.03691 6.60877 0.005798 0.006010 0.003691
0.19110 0.47870 6.54747 -0.000982 -0.007004 -0.011452
0.67754 0.52996 5.12416 -0.004288 -0.001979 -0.003232
0.61428 1.16313 7.68352 0.004210 0.000585 0.004122
13.31275 0.96165 8.83098 -0.000615 -0.002015 0.009400
12.14449 0.20493 8.80403 -0.001701 -0.000719 -0.012552
11.77527 12.89792 7.71266 -0.001706 -0.000945 0.006989
11.44848 0.31215 10.09789 0.001748 0.004319 0.008358
0.04397 1.48601 10.24581 -0.000149 -0.003497 0.003647
11.91262 1.47447 12.25762 -0.005408 -0.002038 0.007868
10.56166 1.49067 12.65217 0.000806 0.009374 0.006614
10.19452 1.93969 0.38209 -0.020800 -0.009647 0.002870
11.16486 2.40291 1.27204 0.004609 0.006160 -0.003072
12.51136 2.36206 0.90194 -0.001787 -0.005149 0.005994
12.88620 1.88883 13.18547 0.014366 0.011768 0.015456
9.77032 3.39516 3.04048 0.000353 -0.000912 -0.016658
8.81074 4.03748 2.24959 -0.000195 0.000331 0.001726
7.74866 4.71559 2.85540 0.004325 -0.005004 -0.001477
7.63456 4.75553 4.24329 -0.011235 0.000957 0.014011
8.58826 4.09572 5.03122 0.004079 -0.004591 -0.017751
9.64435 3.41539 4.43815 0.012979 -0.005698 0.005596
5.40430 5.36998 5.42372 0.003439 0.020617 0.012556
5.12730 6.50947 6.37339 -0.010423 -0.005338 -0.005322
6.23523 7.36536 6.36455 -0.014979 0.002213 0.000565
7.18110 6.87835 5.33804 -0.004434 0.002866 0.001898
6.37707 8.44707 7.23031 0.011946 0.005613 -0.003024
5.30625 8.65314 8.08796 0.002499 -0.007199 -0.006586
4.15465 7.86405 8.05055 0.005559 -0.006043 -0.006550
4.03374 6.75930 7.20367 -0.010762 -0.000452 0.000466
3.15404 8.48323 8.96716 0.001776 -0.001983 -0.000485
5.10658 9.75342 9.06049 -0.008572 -0.016560 -0.004962
3.04638 10.77282 10.04234 -0.002232 0.002625 0.009604
1.68204 10.92813 9.77437 -0.004967 0.000266 -0.000347
1.01447 12.09697 10.13158 0.000951 0.002547 0.003803
1.72047 13.17440 10.67510 -0.007780 0.003073 0.000572
3.05101 12.97577 11.05858 0.001281 -0.007778 -0.001368
3.70682 11.77908 10.76885 0.002322 0.007052 0.005601
1.51417 3.61921 10.07034 0.028673 -0.015114 0.069225
0.10766 3.06093 10.24625 -0.004402 0.017105 0.001900
12.57628 3.59607 9.26837 -0.012720 -0.013117 0.012472
12.96815 4.30324 8.18304 -0.018624 0.014646 -0.010804
0.90390 4.51755 7.88916 0.008564 0.005828 -0.021688
1.86765 4.16239 8.76831 0.049936 -0.001172 0.003009
11.08446 5.87809 7.97999 0.016182 -0.011680 0.008828
10.87352 6.99959 7.05965 -0.008115 -0.003476 0.005246
11.51102 6.70716 5.84515 0.011067 -0.008858 -0.000721
12.29443 5.45971 6.03323 -0.006554 -0.001343 0.009534
11.38276 7.52829 4.72736 0.007247 -0.013664 0.002408
10.62687 8.67649 4.94079 -0.005957 -0.000821 0.001418
10.10732 9.01387 6.19252 0.001967 -0.001314 0.009011
10.19017 8.18296 7.29779 -0.002648 0.001189 0.011137
9.32889 10.26065 6.06420 -0.006534 0.014852 0.004048
10.09189 9.65593 3.95922 -0.005388 0.010937 0.016936
8.61092 11.68899 4.17660 -0.000701 0.010022 0.004886
7.82223 11.58063 3.02655 0.006280 0.005666 0.011583
7.03817 12.65632 2.60696 0.009526 -0.001844 0.017860
7.04445 0.37450 3.35154 0.001641 -0.011229 -0.008991
7.87556 0.49536 4.47099 0.007447 -0.000855 0.012811
8.65883 12.90105 4.87879 0.004149 0.006531 0.002167
5.59444 1.73294 1.95334 0.004818 -0.011566 0.022254
4.41101 2.46793 2.07073 0.023633 -0.003684 0.004698
3.75578 2.87298 0.91104 -0.024845 0.016191 0.001465
4.26035 2.54041 13.18796 0.007041 -0.001350 0.032974
5.44056 1.80318 13.09573 0.004403 -0.009622 0.006908
6.12697 1.40475 0.70457 -0.008765 0.011073 -0.004729
12.08173 6.86694 11.02387 -0.001397 -0.009614 0.006443
3.38511 8.50788 1.86633 -0.008399 -0.007398 -0.002854
6.19232 2.15177 8.89814 -0.004995 -0.000647 -0.008483
8.42252 7.45323 12.40044 0.006605 0.012578 0.002017
13.38292 13.01865 4.43419 -0.000692 0.005430 0.014157
12.27282 1.05640 10.94242 -0.002115 -0.007782 -0.025431
6.71360 5.62792 4.91359 0.005234 -0.000620 -0.020738
3.75207 9.65318 9.50133 -0.010272 0.004431 0.005964
12.04664 5.03687 7.38394 -0.015841 0.007800 0.004226
9.30149 10.56918 4.70038 -0.013535 0.005810 -0.014451
3.79739 11.11291 6.74857 0.008868 0.015329 0.004056
12.19815 4.85410 12.18752 0.003243 -0.003074 0.003337
12.54803 8.96715 10.14229 -0.001504 0.008206 -0.008101
3.07534 6.26448 2.48995 0.001495 -0.014005 0.010620
3.32705 10.49612 0.61582 0.003353 0.002188 -0.007855
12.27859 11.47768 12.74085 0.007342 0.004765 0.006313
7.73060 1.04054 10.28343 0.000322 0.002423 0.006119
4.82985 3.83309 8.00993 0.000140 0.002370 -0.009670
9.76559 5.75245 13.33541 0.004256 0.004546 0.011171
6.53401 8.44326 11.39785 -0.001501 0.003236 0.000713
10.91719 2.78429 2.58309 -0.011632 0.002508 0.008281
11.92955 11.29629 5.08277 -0.002580 -0.000314 -0.001640
1.51554 1.25859 4.62541 0.002149 -0.001246 0.001508
10.33889 13.31895 10.34779 -0.008987 -0.001076 -0.003586
2.29765 3.67355 11.02625 -0.035533 -0.002040 -0.061235
1.22212 0.99259 10.88811 -0.002185 -0.006448 -0.005483
4.70723 4.41994 5.13490 -0.013689 -0.008764 -0.007973
8.17899 7.43745 4.90392 -0.005179 -0.003980 -0.003393
2.01952 8.07649 9.18974 -0.007145 -0.006625 -0.001608
5.91513 10.59897 9.39474 0.010684 0.014242 0.001369
6.22982 1.45429 3.15148 -0.007428 0.004318 -0.023944
10.53863 5.67848 9.06396 -0.001716 0.000852 -0.000185
13.03514 4.88716 5.25358 -0.000477 0.002302 -0.016183
8.77433 10.88195 6.96788 0.008722 -0.013047 -0.005029
10.23364 9.66984 2.75160 -0.000596 0.003860 -0.020674
1.36546 9.90471 11.98581 -0.001352 -0.011545 0.002632
1.03894 5.27273 0.50302 0.000580 0.009834 0.000711
5.22463 10.37288 2.43462 -0.003320 0.002911 0.014255
5.39645 11.63352 4.57027 0.001827 0.002811 -0.001177
2.21253 9.24435 6.22187 0.002013 0.006780 -0.008526
2.05205 7.97391 4.08950 0.001087 0.008890 0.000607
6.51145 11.58392 6.74091 -0.000556 0.000332 -0.002537
7.52944 0.09918 7.76883 0.003960 -0.005995 -0.000613
3.61775 1.73039 8.55682 0.001880 -0.006687 0.000066
2.59140 13.16027 7.53503 0.001703 0.001969 -0.001392
5.41246 6.21276 9.70162 0.006684 -0.000158 -0.002424
8.91507 3.29810 11.94810 -0.006932 0.008100 0.000595
10.26609 7.70874 0.78932 0.003567 0.007064 0.000610
12.01312 9.44048 0.89015 0.006675 0.009618 0.004153
10.20523 11.48086 11.09520 0.012549 0.005075 -0.001258
8.46924 9.73591 10.95802 0.008126 0.001707 -0.003630
1.26114 11.84118 0.15103 -0.001266 0.002493 0.018583
1.81343 12.53220 2.47679 -0.008883 -0.000447 -0.008394
11.07648 13.07819 3.27544 -0.002885 0.001863 -0.001700
10.52717 12.28870 0.99877 0.004038 0.001319 0.002803
1.48385 1.81819 7.65510 -0.005441 -0.005099 -0.000844
10.90826 12.23511 7.74310 0.004685 0.004619 -0.007331
9.79549 1.12019 11.97319 0.001545 0.000094 0.008542
9.14525 1.90412 0.67526 0.009461 0.000164 -0.007094
13.26810 2.67756 1.62259 -0.001673 -0.006318 -0.014932
0.47450 1.84503 12.93449 -0.005443 -0.001800 0.001243
8.92773 4.07623 1.16979 0.002096 -0.003503 0.005442
7.02209 5.24832 2.24045 -0.003429 0.002897 -0.008809
8.50889 4.13955 6.11985 0.000256 0.001916 -0.001526
10.40166 2.91220 5.04155 -0.000666 0.003085 -0.006783
7.24969 9.10024 7.24068 -0.008694 -0.004816 -0.002907
3.14148 6.13715 7.18671 0.000411 0.004756 -0.000804
1.10621 10.12805 9.31616 -0.002212 0.002963 0.002007
13.41542 12.12264 9.97331 -0.003212 0.000012 -0.002503
3.58188 0.30560 11.57473 -0.002126 -0.002160 -0.000691
4.74775 11.65822 11.05661 -0.006610 0.001292 0.001765
13.26211 3.36647 11.25982 0.010909 -0.006012 -0.013974
11.51979 3.44012 9.48409 0.012847 -0.002598 0.002851
1.16977 4.99690 6.94645 -0.004384 -0.009498 0.003508
2.92095 4.36909 8.57729 -0.026452 -0.007858 -0.001261
11.81196 7.27279 3.75777 -0.007788 0.004691 0.002561
9.74388 8.43137 8.26149 0.000491 0.000423 -0.013446
7.79711 10.64195 2.47418 0.002649 -0.009681 -0.002076
6.38871 12.54265 1.74034 0.001819 0.001320 0.002502
7.86264 1.43317 5.02354 0.003475 -0.014237 -0.006629
9.28294 12.99424 5.76555 -0.004640 -0.006286 -0.007630
4.04028 2.72611 3.06436 0.003936 0.000283 -0.018251
2.84156 3.46302 0.99760 0.004543 -0.006115 0.000108
5.84508 1.52016 12.12348 -0.003221 -0.006207 0.007963
7.06075 0.85113 0.61808 0.004538 -0.002182 -0.001255
11.30211 6.61193 10.40881 0.003074 -0.006259 -0.001931
3.73144 2.86035 12.29308 -0.017278 0.003536 -0.012121
-----------------------------------------------------------------------------------
total drift: -0.017656 -0.012685 0.055851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6326979603 eV
energy without entropy= -1428.6811121113 energy(sigma->0) = -1428.64883601
d Force = 0.7517523E-04[ 0.257E-04, 0.125E-03] d Energy = 0.7322341E-04 0.195E-05
d Force =-0.4364178E+00[-0.436E+00,-0.437E+00] d Ewald =-0.4364180E+00 0.162E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.9604533E-04 (-0.2910147E-01)
number of electron 692.0000039 magnetization
augmentation part 29.5099973 magnetization
free energy = -0.142863280150E+04 energy without entropy= -0.142868106362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.4670864E-03 (-0.5934165E-03)
number of electron 692.0000039 magnetization
augmentation part 29.5102910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
0.9835
free energy = -0.142863326859E+04 energy without entropy= -0.142868155428E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.3565958E-04 (-0.1458668E-04)
number of electron 692.0000039 magnetization
augmentation part 29.5102737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
0.9828 2.0577
free energy = -0.142863323293E+04 energy without entropy= -0.142868151263E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.5913898E-06 (-0.7511335E-05)
number of electron 692.0000039 magnetization
augmentation part 29.5102737 magnetization
free energy = -0.142863323234E+04 energy without entropy= -0.142868145523E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1546 2 -55.2476 3 -55.2659 4 -57.1734 5 -55.1135
6 -55.3176 7 -55.3330 8 -55.2166 9 -57.2568 10 -57.2774
11 -55.3691 12 -54.4518 13 -54.3327 14 -55.8827 15 -54.3856
16 -54.5020 17 -55.6893 18 -54.2668 19 -54.3679 20 -55.4067
21 -54.4223 22 -54.2599 23 -57.4285 24 -55.5374 25 -55.5328
26 -57.4696 27 -55.4365 28 -55.5423 29 -55.5087 30 -55.3567
31 -57.4041 32 -57.4493 33 -55.3207 34 -54.1317 35 -54.0814
36 -55.4453 37 -53.8922 38 -54.1518 39 -55.5842 40 -54.1508
41 -54.3209 42 -55.2679 43 -54.2816 44 -54.1412 45 -57.3196
46 -55.3464 47 -55.4261 48 -57.3109 49 -55.2930 50 -55.4971
51 -55.2672 52 -55.2134 53 -56.9550 54 -57.5107 55 -55.3807
56 -54.2125 57 -54.3033 58 -55.7114 59 -54.1849 60 -54.2827
61 -55.9922 62 -54.4013 63 -54.5712 64 -55.4130 65 -54.6741
66 -54.5161 67 -57.2305 68 -55.4006 69 -55.4003 70 -57.2918
71 -55.2414 72 -55.3423 73 -55.3935 74 -55.3223 75 -57.3317
76 -57.1749 77 -55.3173 78 -54.1825 79 -54.2377 80 -55.7609
81 -54.1488 82 -54.1966 83 -56.4658 84 -55.0541 85 -55.0430
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91 -55.6206 92 -57.7329 93 -55.4272 94 -55.4556 95 -55.4375
96 -55.4152 97 -57.3611 98 -57.3070 99 -55.4585 100 -54.5540
101 -54.4399 102 -55.8763 103 -54.3225 104 -54.5296 105 -55.4736
106 -53.8033 107 -53.8653 108 -53.6598 109 -53.9884 110 -54.0605
111 -70.2760 112 -70.6335 113 -70.9105 114 -70.8767 115 -70.7000
116 -70.5763 117 -70.6083 118 -70.7017 119 -71.2012 120 -70.8085
121 -77.2705 122 -75.8455 123 -75.8180 124 -75.9581 125 -76.0123
126 -76.8692 127 -76.1023 128 -76.1904 129 -76.1429 130 -76.1528
131 -77.3061 132 -76.0982 133 -75.9467 134 -75.5369 135 -75.7673
136 -77.1972 137 -75.8600 138 -76.0274 139 -76.0140 140 -75.8845
141 -77.1434 142 -76.7052 143 -76.4569 144 -76.0758 145 -75.9985
146 -37.9622 147 -38.1248 148 -37.6333 149 -37.6413 150 -37.7649
151 -37.7779 152 -37.4811 153 -37.5228 154 -37.7608 155 -37.6617
156 -38.4120 157 -38.2198 158 -37.2858 159 -37.4154 160 -36.9764
161 -37.2909 162 -37.3375 163 -37.4342 164 -37.5849 165 -37.4476
166 -38.3000 167 -38.1275 168 -37.2471 169 -37.7253 170 -37.4138
171 -37.4447 172 -37.6397 173 -37.7331 174 -38.0370 175 -37.8651
176 -38.1806 177 -38.2693 178 -37.2798 179 -37.6890 180 -37.3826
181 -37.2067 182 -37.8864 183 -38.1181 184 -38.1931 185 -37.7494
186 -38.3396 187 -38.3721 188 -37.7076 189 -37.7532 190 -37.6054
191 -37.8169 192 -36.8938 193 -37.0601 194 -37.3340 195 -37.5866
196 -39.8481 197 -36.8117
E-fermi : -0.4004 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6754 2.00000
3 -22.6634 2.00000
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279 -3.8103 2.00000
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281 -3.6032 2.00000
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284 -3.4485 2.00000
285 -3.4190 2.00000
286 -3.4093 2.00000
287 -3.2708 2.00000
288 -3.1406 2.00000
289 -3.0555 2.00000
290 -2.9859 2.00000
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343 -0.7318 2.04092
344 -0.6428 2.07086
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352 1.1429 -0.00000
353 1.5985 -0.00000
354 1.6272 -0.00000
355 1.7727 -0.00000
356 1.7953 -0.00000
357 1.8407 -0.00000
358 1.9097 -0.00000
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363 2.9230 -0.00000
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365 3.0284 -0.00000
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381 3.8170 -0.00000
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391 4.7249 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.452 -0.034 -0.311 -0.106 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3819.90839 117.83749 -2858.62774 -155.03867 2272.99189 1159.46345
Hartree 6021.62360 9693.39323 6583.23850 -292.53848 1164.29149 230.05774
E(xc) -2772.75573 -2774.48858 -2771.90242 1.05646 5.79338 4.97281
Local -10836.56999-18534.03777-12407.77999 475.64176 -3365.64162 -1308.25677
n-local -1259.67602 -1258.76570 -1258.21625 -8.26042 0.22482 -5.28184
augment 137.11094 139.32903 140.84123 -0.37854 2.26534 0.20814
Kinetic 11614.37777 11704.83710 11657.85168 -18.45222 -81.30225 -76.76359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9834434 -16.0808235 -18.7806157 2.0298978 -1.3769594 4.3999498
in kB -13.0328849 -10.4876581 -12.2484197 1.3238671 -0.8980311 2.8695775
external PRESSURE = -11.9229876 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.501E+02 -.128E+02 -.776E+02 0.536E+02 0.140E+02 0.799E+02 -.350E+01 -.116E+01 -.230E+01 0.499E-04 -.262E-02 0.889E-03
-.573E+02 0.712E+02 -.963E+02 0.578E+02 -.718E+02 0.969E+02 -.495E+00 0.639E+00 -.586E+00 -.199E-04 -.285E-03 0.642E-03
-.540E+02 -.251E+02 -.191E+02 0.546E+02 0.262E+02 0.189E+02 -.591E+00 -.106E+01 0.222E+00 0.776E-03 -.123E-02 0.131E-03
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-.574E+02 -.759E+02 -.301E+01 0.576E+02 0.793E+02 0.132E+01 -.177E+00 -.336E+01 0.168E+01 0.125E-02 0.157E-03 -.588E-04
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-----------------------------------------------------------------------------------------------
0.111E+02 0.390E+01 0.597E+02 -.155E-12 0.675E-13 -.291E-12 -.111E+02 -.389E+01 -.596E+02 -.432E-01 -.294E-01 -.497E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61855 5.97802 11.94589 -0.002837 0.001374 -0.004605
0.30602 6.68293 12.55172 0.008085 -0.002357 0.007718
0.39684 7.95415 11.96635 0.010128 -0.000391 0.008769
12.79216 8.06328 10.92977 0.003809 0.009424 0.000438
1.31877 8.89970 12.40176 -0.002470 0.008551 -0.008227
2.12266 8.49112 13.45987 0.004257 0.000317 -0.002550
2.04175 7.21245 0.49206 0.007482 0.003183 0.000871
1.13812 6.25673 0.04354 -0.000041 -0.013818 0.009269
2.88304 7.18957 1.71609 -0.004057 0.004033 0.002751
3.01424 9.32540 0.76315 -0.002354 0.003647 0.007713
3.64639 9.09140 3.13790 -0.006870 -0.006436 -0.015456
4.58791 10.10928 3.27690 -0.004612 -0.003671 0.001822
4.68017 10.82020 4.47501 0.013604 0.008876 -0.005644
3.82597 10.49149 5.52555 0.004039 0.008759 0.015483
2.88817 9.45952 5.39345 -0.005958 0.001173 0.016432
2.79770 8.76065 4.20386 0.001915 -0.005952 -0.000931
4.47850 12.28678 7.05371 0.004879 0.004829 -0.008658
5.86702 12.38807 7.08966 -0.005066 -0.001001 0.009663
6.44662 0.04184 7.67518 -0.003430 0.003416 -0.001760
5.63430 1.04503 8.20544 -0.007887 -0.012177 -0.002287
4.24197 0.95151 8.12531 -0.001241 0.005985 -0.002727
3.66908 13.30520 7.54485 0.004664 -0.006502 0.009096
7.16788 2.06066 9.92528 -0.001588 -0.003068 0.006300
7.29352 3.43366 10.48648 0.009327 0.009175 0.007236
6.35234 4.25302 9.85527 0.003763 0.000331 -0.000488
5.67262 3.45548 8.81300 -0.003079 0.008371 -0.000552
6.16066 5.58980 10.18958 0.000782 0.002382 0.003653
7.02844 6.07187 11.16106 -0.000343 0.005475 -0.002121
7.99213 5.26107 11.76610 -0.004991 0.004098 0.000220
8.14826 3.91100 11.47403 -0.003258 -0.003790 -0.000078
8.84956 6.11530 12.61503 0.004272 0.000410 0.001745
7.23187 7.46774 11.63097 0.003273 0.001249 -0.000592
9.28387 8.57053 12.60355 0.002780 0.008655 0.000883
10.26356 8.51510 0.06312 0.001174 0.004459 -0.006242
11.25579 9.48549 0.10973 -0.007009 -0.007138 -0.009177
11.24921 10.53485 12.73187 0.001850 0.003743 0.007649
10.23573 10.63565 11.77907 -0.003210 -0.014346 -0.002417
9.25555 9.65123 11.70760 0.001710 0.003482 -0.001387
12.59575 11.97479 0.46053 0.010383 -0.007606 0.001685
0.46272 12.10274 0.84461 -0.012559 0.004847 -0.010240
0.77410 12.50144 2.15042 -0.007027 -0.006119 -0.012042
13.20891 12.80477 3.03516 0.013539 -0.003897 -0.000878
11.87757 12.78355 2.59729 0.002427 0.000604 -0.002496
11.56567 12.35494 1.32321 -0.008153 -0.001540 -0.022055
12.54453 12.32564 5.32648 0.000790 -0.001305 -0.002292
12.60079 13.03695 6.60859 0.003037 -0.000700 -0.000356
0.19102 0.47841 6.54738 0.003628 -0.000781 -0.006748
0.67775 0.52971 5.12419 -0.005446 -0.002320 -0.003700
0.61418 1.16269 7.68369 0.001884 -0.002656 -0.000535
13.31260 0.96132 8.83108 0.004248 -0.002482 0.000135
12.14436 0.20476 8.80366 -0.007237 0.005213 0.007660
11.77520 12.89807 7.71257 -0.005820 -0.010603 -0.006622
11.44800 0.31226 10.09755 0.001591 0.003484 0.007622
0.04384 1.48552 10.24560 -0.002189 0.004098 0.011192
11.91214 1.47443 12.25756 0.001933 0.000356 0.004699
10.56111 1.49098 12.65199 0.011726 0.011182 0.011877
10.19409 1.94018 0.38192 -0.004532 -0.008544 0.007208
11.16468 2.40331 1.27208 0.002112 -0.000629 -0.013691
12.51120 2.36208 0.90173 -0.002781 -0.004256 0.010259
12.88614 1.88874 13.18529 0.000690 0.010359 0.014029
9.77029 3.39534 3.04006 -0.011674 0.004233 -0.000393
8.81034 4.03734 2.24918 0.001139 0.000233 0.008959
7.74792 4.71526 2.85460 0.001881 0.000234 0.013353
7.63353 4.75565 4.24276 0.007526 -0.012539 0.001395
8.58766 4.09597 5.03063 0.004608 -0.003390 -0.007814
9.64417 3.41565 4.43799 0.000665 0.002988 -0.006954
5.40357 5.37010 5.42340 -0.000084 0.000033 -0.000936
5.12651 6.50927 6.37287 -0.002945 0.000004 -0.003783
6.23441 7.36534 6.36404 -0.009957 0.000718 0.000502
7.18052 6.87825 5.33775 -0.002140 -0.000679 -0.002656
6.37653 8.44699 7.22989 0.013061 0.000639 -0.007600
5.30579 8.65296 8.08749 -0.001588 -0.009671 -0.004467
4.15424 7.86381 8.05003 -0.000293 -0.005795 -0.002840
4.03315 6.75900 7.20323 -0.012101 0.002690 0.003683
3.15347 8.48300 8.96683 0.003991 -0.009332 -0.004601
5.10606 9.75306 9.05988 -0.002647 -0.001777 0.003359
3.04578 10.77236 10.04198 -0.001182 0.001467 0.009107
1.68147 10.92771 9.77415 0.000427 0.002439 0.000906
1.01401 12.09647 10.13152 -0.001456 0.005551 0.003248
1.71990 13.17388 10.67500 -0.001209 0.002793 0.002196
3.05045 12.97504 11.05836 0.005245 0.001610 0.002334
3.70625 11.77853 10.76847 0.008277 0.005331 0.006716
1.51459 3.61805 10.07006 0.010573 -0.002446 0.004116
0.10821 3.06063 10.24581 -0.016068 0.009059 0.023943
12.57656 3.59592 9.26874 -0.014187 -0.007172 0.002721
12.96805 4.30312 8.18315 -0.022891 0.008683 -0.005438
0.90353 4.51689 7.88884 0.033131 0.010804 -0.025438
1.86806 4.16137 8.76747 0.013444 -0.001470 0.002848
11.08451 5.87796 7.98036 0.012926 -0.010724 0.008368
10.87343 6.99930 7.06001 -0.004757 -0.004387 0.002710
11.51096 6.70680 5.84556 0.006100 -0.003357 -0.000810
12.29406 5.45945 6.03344 -0.002750 -0.004220 0.007812
11.38249 7.52791 4.72788 0.005994 -0.010055 0.000402
10.62663 8.67623 4.94112 -0.005688 0.000355 0.001906
10.10733 9.01375 6.19294 0.002334 -0.000118 0.002306
10.19028 8.18265 7.29803 -0.005606 0.007684 0.009280
9.32890 10.26072 6.06464 0.003444 -0.001484 -0.009897
10.09160 9.65574 3.95959 -0.003223 0.011128 -0.006046
8.61110 11.68870 4.17702 -0.007889 0.025330 -0.000082
7.82243 11.58076 3.02697 0.003980 -0.009892 0.002005
7.03852 12.65645 2.60714 0.007263 0.000240 0.016184
7.04487 0.37477 3.35150 0.009732 -0.008975 0.004095
7.87616 0.49560 4.47135 -0.001731 -0.018859 -0.006840
8.65911 12.90092 4.87912 0.000640 0.011441 0.001434
5.59474 1.73309 1.95360 0.002219 -0.010213 0.009720
4.41145 2.46827 2.07116 0.017182 -0.000567 -0.003990
3.75533 2.87343 0.91169 0.000110 0.000959 0.007467
4.25998 2.54019 13.18880 -0.013724 0.009123 0.010037
5.43993 1.80256 13.09605 0.001473 -0.004906 -0.000548
6.12668 1.40440 0.70452 -0.002987 0.010145 0.003828
12.08211 6.86652 11.02413 -0.003891 -0.014556 0.008519
3.38485 8.50826 1.86668 -0.004743 -0.006155 0.005954
6.19259 2.15205 8.89839 -0.003093 0.000347 -0.004835
8.42297 7.45369 12.40017 0.001647 0.007873 -0.000581
13.38297 13.01854 4.43410 0.000969 0.007601 0.011296
12.27226 1.05655 10.94207 0.001413 -0.008568 -0.021221
6.71295 5.62787 4.91286 -0.005979 0.011871 -0.007583
3.75148 9.65282 9.50096 -0.004628 0.004958 0.004877
12.04641 5.03666 7.38416 -0.012645 0.005137 0.005551
9.30121 10.56905 4.70058 -0.004345 -0.005466 -0.004519
3.79763 11.11360 6.74911 0.000465 -0.001573 -0.006520
12.19863 4.85362 12.18790 -0.000600 -0.005179 0.002387
12.54826 8.96658 10.14246 -0.001978 0.009678 -0.008386
3.07518 6.26492 2.49093 -0.000452 -0.000230 -0.002245
3.32759 10.49613 0.61566 0.000018 -0.003860 -0.006005
12.27960 11.47766 12.74039 0.008102 0.010893 0.013213
7.72971 1.04051 10.28489 0.001202 0.002864 0.002201
4.83073 3.83360 8.00949 0.001838 -0.000965 -0.005024
9.76583 5.75326 13.33575 -0.001420 0.001959 0.005562
6.53506 8.44385 11.39657 -0.001097 -0.004179 0.004847
10.91705 2.78468 2.58323 -0.003517 -0.002740 -0.003668
11.92933 11.29626 5.08233 -0.001733 0.000270 -0.000123
1.51597 1.25832 4.62571 -0.000998 -0.002875 0.000666
10.33825 13.31933 10.34745 -0.005344 -0.001650 -0.004846
2.29838 3.67225 11.02452 -0.002106 0.000980 -0.004579
1.22183 0.99207 10.88824 -0.005902 -0.007167 -0.008227
4.70664 4.41976 5.13431 -0.006055 0.003086 -0.000513
8.17874 7.43696 4.90385 -0.007056 -0.000978 -0.000177
2.01902 8.07598 9.18942 -0.005914 -0.004153 -0.000479
5.91455 10.59905 9.39390 0.001171 0.000581 -0.000385
6.23050 1.45484 3.15138 -0.003082 -0.002732 -0.018450
10.53873 5.67859 9.06439 -0.002141 -0.001769 0.000528
13.03448 4.88689 5.25345 0.000223 0.002969 -0.012981
8.77452 10.88171 6.96821 -0.001926 0.000663 0.009170
10.23318 9.66972 2.75165 -0.000844 0.002817 0.003233
1.36576 9.90425 11.98583 -0.001123 -0.008841 0.001683
1.03900 5.27299 0.50385 0.000950 0.008821 0.001341
5.22472 10.37312 2.43495 -0.001957 0.003291 0.012419
5.39694 11.63378 4.57071 0.000324 0.002412 -0.000482
2.21214 9.24520 6.22207 0.002412 0.006800 -0.008910
2.05131 7.97470 4.08979 0.000897 0.007749 0.000055
6.51155 11.58421 6.74128 -0.002324 0.001636 -0.002126
7.52987 0.09931 7.76939 0.003484 -0.005685 -0.001551
3.61797 1.73074 8.55738 0.002351 -0.006015 -0.000473
2.59175 13.16070 7.53548 0.002291 0.002204 -0.001858
5.41391 6.21341 9.70069 0.001725 0.002965 -0.005464
8.91443 3.29838 11.94919 -0.002130 0.004600 0.002950
10.26584 7.70950 0.78972 0.003815 0.011330 -0.002952
12.01309 9.44114 0.89050 0.007626 0.009548 0.004623
10.20682 11.48056 11.09413 0.011516 0.006424 -0.001975
8.47055 9.73589 10.95682 0.011599 0.002060 0.000505
1.26215 11.84112 0.15132 0.006147 -0.000545 0.010460
1.81397 12.53205 2.47696 0.004711 0.000585 -0.002119
11.07692 13.07860 3.27498 -0.001739 0.000556 -0.003112
10.52806 12.28924 0.99813 0.007030 0.001104 0.003823
1.48389 1.81731 7.65539 -0.001596 -0.001230 -0.001168
10.90818 12.23531 7.74276 0.003607 0.004447 -0.006503
9.79511 1.12076 11.97292 -0.002694 -0.001939 0.006057
9.14505 1.90458 0.67488 0.001046 0.000653 -0.003766
13.26807 2.67736 1.62239 -0.002622 -0.006331 -0.015770
0.47436 1.84491 12.93436 -0.003808 -0.002598 0.000230
8.92724 4.07609 1.16961 0.003667 -0.003635 -0.002855
7.02109 5.24802 2.23977 0.000190 0.000146 -0.009372
8.50829 4.14008 6.11961 0.000876 0.001262 -0.013499
10.40138 2.91287 5.04149 0.003028 0.000502 -0.003666
7.24919 9.10001 7.24018 -0.007280 -0.003934 -0.002812
3.14097 6.13686 7.18655 -0.001718 0.003565 -0.000962
1.10580 10.12781 9.31592 -0.006827 -0.002293 -0.001006
13.41504 12.12218 9.97345 -0.007529 0.000015 -0.003753
3.58143 0.30486 11.57462 -0.003917 -0.004552 -0.002590
4.74724 11.65752 11.05615 -0.008601 0.002482 0.001421
13.26304 3.36617 11.25986 0.012452 -0.008999 -0.022508
11.52016 3.44034 9.48480 0.010997 -0.003681 0.004256
1.16932 4.99611 6.94565 -0.007336 -0.013205 0.013207
2.92086 4.36789 8.57590 -0.013384 -0.005844 -0.002919
11.81151 7.27252 3.75836 -0.005416 0.002883 -0.002393
9.74400 8.43135 8.26144 -0.001801 0.000425 -0.006369
7.79694 10.64160 2.47458 0.003323 0.003014 0.004336
6.38905 12.54280 1.74039 0.004061 0.000923 0.005330
7.86307 1.43325 5.02351 0.004675 -0.005290 0.000274
9.28276 12.99415 5.76616 -0.002631 -0.007160 -0.007300
4.04130 2.72685 3.06472 0.002127 0.000819 -0.012436
2.84142 3.46335 0.99862 -0.002496 -0.001208 -0.000472
5.84370 1.51927 12.12342 -0.004153 -0.004914 0.012356
7.06056 0.85082 0.61765 0.002041 -0.001211 -0.000301
11.30258 6.61135 10.40917 0.000259 -0.006176 -0.004823
3.73006 2.85991 12.29364 -0.004031 -0.003031 0.003949
-----------------------------------------------------------------------------------
total drift: -0.011106 -0.018815 0.085907
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6332323363 eV
energy without entropy= -1428.6814552304 energy(sigma->0) = -1428.64930663
d Force = 0.4695891E-03[ 0.209E-03, 0.730E-03] d Energy = 0.5343759E-03-0.648E-04
d Force =-0.5837279E+00[-0.583E+00,-0.584E+00] d Ewald =-0.5837287E+00 0.808E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000534 1 .order -0.000470 -0.000730 -0.000209
(g-gl).g = 0.244E-02 g.g = 0.243E-02 gl.gl = 0.230E-02
g(Force) = 0.243E-02 g(Stress)= 0.000E+00 ortho = 0.178E-03
gamma = 1.06057
trial = 0.27878
opt step = 0.33743 (harmonic = 0.39032) maximal distance =0.00192921
next E = -1428.633255 (d E = -0.00056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3890577E-04 (-0.1322962E-02)
number of electron 692.0000038 magnetization
augmentation part 29.5101399 magnetization
free energy = -0.142863327183E+04 energy without entropy= -0.142868146515E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2326540E-04 (-0.2840052E-04)
number of electron 692.0000038 magnetization
augmentation part 29.5102285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
0.9640
free energy = -0.142863329510E+04 energy without entropy= -0.142868147168E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.1614389E-05 (-0.5550860E-06)
number of electron 692.0000038 magnetization
augmentation part 29.5102285 magnetization
free energy = -0.142863329348E+04 energy without entropy= -0.142868146278E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1550 2 -55.2479 3 -55.2660 4 -57.1732 5 -55.1135
6 -55.3177 7 -55.3331 8 -55.2170 9 -57.2569 10 -57.2778
11 -55.3696 12 -54.4521 13 -54.3332 14 -55.8829 15 -54.3861
16 -54.5024 17 -55.6899 18 -54.2670 19 -54.3683 20 -55.4069
21 -54.4226 22 -54.2601 23 -57.4285 24 -55.5376 25 -55.5329
26 -57.4695 27 -55.4364 28 -55.5421 29 -55.5087 30 -55.3568
31 -57.4038 32 -57.4491 33 -55.3198 34 -54.1310 35 -54.0806
36 -55.4447 37 -53.8918 38 -54.1512 39 -55.5834 40 -54.1509
41 -54.3211 42 -55.2674 43 -54.2810 44 -54.1403 45 -57.3195
46 -55.3466 47 -55.4261 48 -57.3108 49 -55.2929 50 -55.4974
51 -55.2677 52 -55.2136 53 -56.9549 54 -57.5108 55 -55.3802
56 -54.2124 57 -54.3032 58 -55.7110 59 -54.1845 60 -54.2823
61 -55.9921 62 -54.4011 63 -54.5712 64 -55.4124 65 -54.6731
66 -54.5151 67 -57.2307 68 -55.4012 69 -55.4003 70 -57.2913
71 -55.2412 72 -55.3424 73 -55.3937 74 -55.3229 75 -57.3321
76 -57.1743 77 -55.3179 78 -54.1835 79 -54.2387 80 -55.7614
81 -54.1488 82 -54.1966 83 -56.4668 84 -55.0544 85 -55.0430
86 -56.0591 87 -55.1949 88 -54.6344 89 -57.8853 90 -55.6142
91 -55.6206 92 -57.7329 93 -55.4268 94 -55.4557 95 -55.4376
96 -55.4154 97 -57.3615 98 -57.3062 99 -55.4584 100 -54.5535
101 -54.4395 102 -55.8762 103 -54.3225 104 -54.5296 105 -55.4735
106 -53.8033 107 -53.8654 108 -53.6594 109 -53.9880 110 -54.0605
111 -70.2757 112 -70.6343 113 -70.9106 114 -70.8764 115 -70.6996
116 -70.5760 117 -70.6083 118 -70.7020 119 -71.2018 120 -70.8088
121 -77.2712 122 -75.8467 123 -75.8169 124 -75.9584 125 -76.0129
126 -76.8708 127 -76.1026 128 -76.1897 129 -76.1427 130 -76.1526
131 -77.3067 132 -76.0986 133 -75.9467 134 -75.5374 135 -75.7674
136 -77.1968 137 -75.8609 138 -76.0261 139 -76.0152 140 -75.8832
141 -77.1451 142 -76.7061 143 -76.4566 144 -76.0768 145 -75.9970
146 -37.9623 147 -38.1252 148 -37.6340 149 -37.6420 150 -37.7656
151 -37.7786 152 -37.4810 153 -37.5232 154 -37.7613 155 -37.6617
156 -38.4123 157 -38.2202 158 -37.2850 159 -37.4151 160 -36.9765
161 -37.2902 162 -37.3385 163 -37.4357 164 -37.5844 165 -37.4467
166 -38.3002 167 -38.1276 168 -37.2474 169 -37.7258 170 -37.4135
171 -37.4449 172 -37.6400 173 -37.7329 174 -38.0356 175 -37.8650
176 -38.1806 177 -38.2698 178 -37.2808 179 -37.6896 180 -37.3822
181 -37.2064 182 -37.8857 183 -38.1179 184 -38.1920 185 -37.7503
186 -38.3395 187 -38.3724 188 -37.7065 189 -37.7527 190 -37.6061
191 -37.8171 192 -36.8941 193 -37.0612 194 -37.3334 195 -37.5863
196 -39.8481 197 -36.8099
E-fermi : -0.4002 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9984 2.00000
2 -22.6755 2.00000
3 -22.6641 2.00000
4 -22.6278 2.00000
5 -22.6149 2.00000
6 -22.5748 2.00000
7 -22.5658 2.00000
8 -22.5413 2.00000
9 -22.4750 2.00000
10 -22.4480 2.00000
11 -22.4088 2.00000
12 -22.4034 2.00000
13 -22.3530 2.00000
14 -22.2878 2.00000
15 -22.2298 2.00000
16 -22.1019 2.00000
17 -22.0834 2.00000
18 -21.9863 2.00000
19 -21.9345 2.00000
20 -21.9051 2.00000
21 -21.8812 2.00000
22 -21.8662 2.00000
23 -21.8003 2.00000
24 -21.7441 2.00000
25 -21.5042 2.00000
26 -20.2857 2.00000
27 -19.9571 2.00000
28 -19.8903 2.00000
29 -19.8794 2.00000
30 -19.7758 2.00000
31 -19.7410 2.00000
32 -19.7360 2.00000
33 -19.7012 2.00000
34 -19.6573 2.00000
35 -19.3888 2.00000
36 -18.1733 2.00000
37 -18.1051 2.00000
38 -17.9799 2.00000
39 -17.9355 2.00000
40 -17.7597 2.00000
41 -17.2890 2.00000
42 -17.1342 2.00000
43 -17.1187 2.00000
44 -16.9779 2.00000
45 -16.9079 2.00000
46 -16.8507 2.00000
47 -16.7680 2.00000
48 -16.6891 2.00000
49 -16.5917 2.00000
50 -16.4070 2.00000
51 -16.0269 2.00000
52 -15.9575 2.00000
53 -15.8632 2.00000
54 -15.7562 2.00000
55 -15.6297 2.00000
56 -15.3686 2.00000
57 -15.2830 2.00000
58 -15.2546 2.00000
59 -15.0719 2.00000
60 -15.0146 2.00000
61 -14.9968 2.00000
62 -14.7866 2.00000
63 -14.7556 2.00000
64 -14.7265 2.00000
65 -14.4264 2.00000
66 -14.3375 2.00000
67 -14.2905 2.00000
68 -14.2280 2.00000
69 -14.1983 2.00000
70 -14.1791 2.00000
71 -14.0913 2.00000
72 -14.0272 2.00000
73 -13.9906 2.00000
74 -13.9744 2.00000
75 -13.9287 2.00000
76 -13.8685 2.00000
77 -13.7144 2.00000
78 -13.6489 2.00000
79 -13.4929 2.00000
80 -13.3864 2.00000
81 -13.0469 2.00000
82 -12.9245 2.00000
83 -12.8921 2.00000
84 -12.7899 2.00000
85 -12.6650 2.00000
86 -12.5728 2.00000
87 -12.5558 2.00000
88 -12.5091 2.00000
89 -12.4501 2.00000
90 -12.2893 2.00000
91 -12.1756 2.00000
92 -12.0061 2.00000
93 -11.9720 2.00000
94 -11.7502 2.00000
95 -11.7092 2.00000
96 -11.6245 2.00000
97 -11.4688 2.00000
98 -11.4548 2.00000
99 -11.3263 2.00000
100 -11.2103 2.00000
101 -11.1696 2.00000
102 -11.0730 2.00000
103 -11.0448 2.00000
104 -10.9967 2.00000
105 -10.9833 2.00000
106 -10.8996 2.00000
107 -10.8360 2.00000
108 -10.6933 2.00000
109 -10.6567 2.00000
110 -10.5728 2.00000
111 -10.5500 2.00000
112 -10.5318 2.00000
113 -10.4231 2.00000
114 -10.3801 2.00000
115 -10.3422 2.00000
116 -10.2737 2.00000
117 -10.2682 2.00000
118 -10.2068 2.00000
119 -10.1859 2.00000
120 -10.1108 2.00000
121 -10.0561 2.00000
122 -10.0068 2.00000
123 -9.9204 2.00000
124 -9.8001 2.00000
125 -9.7118 2.00000
126 -9.5760 2.00000
127 -9.4755 2.00000
128 -9.4184 2.00000
129 -9.3282 2.00000
130 -9.2174 2.00000
131 -9.1755 2.00000
132 -9.1169 2.00000
133 -9.1013 2.00000
134 -9.0443 2.00000
135 -8.9527 2.00000
136 -8.8617 2.00000
137 -8.8177 2.00000
138 -8.8020 2.00000
139 -8.7862 2.00000
140 -8.7122 2.00000
141 -8.7039 2.00000
142 -8.4666 2.00000
143 -8.4019 2.00000
144 -8.3552 2.00000
145 -8.2850 2.00000
146 -8.1458 2.00000
147 -8.1089 2.00000
148 -8.0788 2.00000
149 -8.0172 2.00000
150 -7.9042 2.00000
151 -7.8678 2.00000
152 -7.8505 2.00000
153 -7.8018 2.00000
154 -7.7842 2.00000
155 -7.7144 2.00000
156 -7.6738 2.00000
157 -7.6277 2.00000
158 -7.5760 2.00000
159 -7.5321 2.00000
160 -7.4284 2.00000
161 -7.3956 2.00000
162 -7.3455 2.00000
163 -7.3008 2.00000
164 -7.2175 2.00000
165 -7.1928 2.00000
166 -7.1578 2.00000
167 -7.1437 2.00000
168 -7.1222 2.00000
169 -7.1191 2.00000
170 -7.1044 2.00000
171 -7.0537 2.00000
172 -7.0316 2.00000
173 -7.0189 2.00000
174 -7.0036 2.00000
175 -6.9640 2.00000
176 -6.9361 2.00000
177 -6.9124 2.00000
178 -6.8893 2.00000
179 -6.8543 2.00000
180 -6.8236 2.00000
181 -6.8165 2.00000
182 -6.7992 2.00000
183 -6.7482 2.00000
184 -6.7430 2.00000
185 -6.6919 2.00000
186 -6.6838 2.00000
187 -6.6624 2.00000
188 -6.6359 2.00000
189 -6.5897 2.00000
190 -6.5693 2.00000
191 -6.5237 2.00000
192 -6.4814 2.00000
193 -6.4625 2.00000
194 -6.4389 2.00000
195 -6.3975 2.00000
196 -6.3859 2.00000
197 -6.3783 2.00000
198 -6.3598 2.00000
199 -6.3380 2.00000
200 -6.2955 2.00000
201 -6.2715 2.00000
202 -6.2254 2.00000
203 -6.1947 2.00000
204 -6.1787 2.00000
205 -6.1456 2.00000
206 -6.1243 2.00000
207 -6.1075 2.00000
208 -6.1037 2.00000
209 -6.0538 2.00000
210 -6.0247 2.00000
211 -6.0045 2.00000
212 -5.9960 2.00000
213 -5.9529 2.00000
214 -5.9435 2.00000
215 -5.9193 2.00000
216 -5.9086 2.00000
217 -5.8907 2.00000
218 -5.8693 2.00000
219 -5.8521 2.00000
220 -5.8296 2.00000
221 -5.7989 2.00000
222 -5.7713 2.00000
223 -5.7537 2.00000
224 -5.7122 2.00000
225 -5.6875 2.00000
226 -5.6836 2.00000
227 -5.6382 2.00000
228 -5.6212 2.00000
229 -5.5788 2.00000
230 -5.5501 2.00000
231 -5.5332 2.00000
232 -5.5167 2.00000
233 -5.5152 2.00000
234 -5.4605 2.00000
235 -5.4508 2.00000
236 -5.4022 2.00000
237 -5.3805 2.00000
238 -5.3591 2.00000
239 -5.3295 2.00000
240 -5.3081 2.00000
241 -5.2862 2.00000
242 -5.2587 2.00000
243 -5.2397 2.00000
244 -5.2025 2.00000
245 -5.1908 2.00000
246 -5.1758 2.00000
247 -5.1199 2.00000
248 -5.1064 2.00000
249 -5.0914 2.00000
250 -5.0823 2.00000
251 -5.0572 2.00000
252 -5.0113 2.00000
253 -4.9782 2.00000
254 -4.9625 2.00000
255 -4.9424 2.00000
256 -4.9190 2.00000
257 -4.8544 2.00000
258 -4.8416 2.00000
259 -4.8166 2.00000
260 -4.7838 2.00000
261 -4.7703 2.00000
262 -4.7389 2.00000
263 -4.6952 2.00000
264 -4.6458 2.00000
265 -4.6312 2.00000
266 -4.5630 2.00000
267 -4.4904 2.00000
268 -4.3962 2.00000
269 -4.3428 2.00000
270 -4.3183 2.00000
271 -4.2989 2.00000
272 -4.1504 2.00000
273 -4.1393 2.00000
274 -4.1118 2.00000
275 -4.0796 2.00000
276 -3.9935 2.00000
277 -3.9913 2.00000
278 -3.8651 2.00000
279 -3.8103 2.00000
280 -3.7085 2.00000
281 -3.6031 2.00000
282 -3.5624 2.00000
283 -3.4577 2.00000
284 -3.4487 2.00000
285 -3.4189 2.00000
286 -3.4094 2.00000
287 -3.2710 2.00000
288 -3.1407 2.00000
289 -3.0555 2.00000
290 -2.9859 2.00000
291 -2.9383 2.00000
292 -2.9119 2.00000
293 -2.8725 2.00000
294 -2.8682 2.00000
295 -2.8487 2.00000
296 -2.8123 2.00000
297 -2.7834 2.00000
298 -2.7537 2.00000
299 -2.7445 2.00000
300 -2.6846 2.00000
301 -2.6426 2.00000
302 -2.6312 2.00000
303 -2.6020 2.00000
304 -2.5667 2.00000
305 -2.5139 2.00000
306 -2.4950 2.00000
307 -2.4759 2.00000
308 -2.3938 2.00000
309 -2.3822 2.00000
310 -2.3768 2.00000
311 -2.3577 2.00000
312 -2.3267 2.00000
313 -2.3063 2.00000
314 -2.2924 2.00000
315 -2.2396 2.00000
316 -2.2230 2.00000
317 -2.1904 2.00000
318 -2.0747 2.00000
319 -1.9874 2.00000
320 -1.9401 2.00000
321 -1.8921 2.00000
322 -1.8714 2.00000
323 -1.8522 2.00000
324 -1.8189 2.00000
325 -1.8061 2.00000
326 -1.7933 2.00000
327 -1.7794 2.00000
328 -1.7496 2.00000
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332 -1.5640 2.00000
333 -1.5546 2.00000
334 -1.5065 2.00000
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336 -1.4695 2.00000
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342 -0.9022 2.00222
343 -0.7322 2.04066
344 -0.6426 2.07086
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.452 -0.034 -0.311 -0.106 -0.004 -0.069
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-0.452 0.286 1.888 -0.197 0.247 0.204 -0.039 0.035
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3820.01620 117.86787 -2858.42766 -154.94530 2272.95826 1159.73152
Hartree 6021.55771 9693.43164 6583.37267 -292.48268 1164.23717 230.24396
E(xc) -2772.75510 -2774.48773 -2771.90074 1.05666 5.79339 4.97332
Local -10836.37829-18534.10358-12408.12030 475.48914 -3365.54254 -1308.70303
n-local -1259.67756 -1258.76699 -1258.22338 -8.26141 0.22482 -5.28148
augment 137.11260 139.33093 140.84355 -0.37862 2.26497 0.20781
Kinetic 11614.37627 11704.83578 11657.85885 -18.45127 -81.30766 -76.77382
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9661972 -16.0777030 -18.7826361 2.0265162 -1.3715904 4.3982784
in kB -13.0216372 -10.4856230 -12.2497375 1.3216617 -0.8945295 2.8684874
external PRESSURE = -11.9189992 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.111E+02 0.388E+01 0.596E+02 -.149E-12 -.181E-12 -.122E-11 -.111E+02 -.390E+01 -.596E+02 0.802E-02 -.143E-02 0.315E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61858 5.97793 11.94598 -0.002236 0.002600 -0.004608
0.30603 6.68291 12.55184 0.008040 -0.002695 0.009195
0.39685 7.95408 11.96643 0.011567 0.000910 0.009813
12.79221 8.06317 10.92982 0.004304 0.009846 0.000689
1.31885 8.89965 12.40183 -0.003090 0.008131 -0.009404
2.12270 8.49114 13.45993 0.003945 -0.000497 -0.001780
2.04175 7.21247 0.49219 0.007585 0.004368 0.001570
1.13816 6.25676 0.04369 -0.002014 -0.014460 0.009354
2.88300 7.18968 1.71623 -0.004589 0.000085 0.005469
3.01426 9.32541 0.76319 -0.001115 0.005894 0.007288
3.64633 9.09150 3.13799 -0.006130 -0.005267 -0.016474
4.58794 10.10936 3.27696 -0.006534 -0.003748 0.004336
4.68020 10.82031 4.47513 0.014053 0.008070 -0.007694
3.82596 10.49159 5.52563 0.003922 0.009710 0.016160
2.88810 9.45965 5.39349 -0.006890 0.002048 0.017242
2.79760 8.76076 4.20392 0.002025 -0.003981 -0.000673
4.47852 12.28686 7.05377 0.006504 0.006350 -0.007729
5.86704 12.38815 7.08973 -0.003211 -0.000466 0.010193
6.44671 0.04192 7.67523 -0.005031 0.002440 -0.001310
5.63437 1.04509 8.20553 -0.007633 -0.012269 -0.002703
4.24204 0.95163 8.12538 -0.000331 0.004923 -0.002858
3.66916 13.30529 7.54490 0.003872 -0.005039 0.010200
7.16781 2.06067 9.92546 -0.001782 -0.002266 0.007740
7.29353 3.43372 10.48658 0.009244 0.008613 0.007719
6.35247 4.25310 9.85524 0.003920 0.000962 -0.001187
5.67275 3.45555 8.81297 -0.002106 0.010051 -0.001146
6.16084 5.58992 10.18946 0.002745 0.001823 0.003124
7.02855 6.07198 11.16100 0.000278 0.004547 -0.003265
7.99216 5.26113 11.76614 -0.004458 0.005476 0.001186
8.14824 3.91106 11.47418 -0.005045 -0.004276 -0.000552
8.84959 6.11539 12.61505 0.005751 0.000718 0.003149
7.23201 7.46781 11.63083 0.003950 0.004628 -0.001611
9.28397 8.57059 12.60346 0.004346 0.009940 0.001286
10.26358 8.51523 0.06312 0.001758 0.004714 -0.005411
11.25587 9.48561 0.10973 -0.007894 -0.008054 -0.008416
11.24941 10.53491 12.73179 0.001782 0.002688 0.006765
10.23598 10.63566 11.77892 -0.001595 -0.014903 -0.003921
9.25577 9.65129 11.70746 0.001594 0.001973 -0.003409
12.59593 11.97481 0.46048 0.013108 -0.007566 0.000411
0.46294 12.10271 0.84457 -0.013787 0.006297 -0.005819
0.77431 12.50144 2.15049 -0.011264 -0.007214 -0.016692
13.20898 12.80479 3.03510 0.016337 -0.004084 0.000628
11.87768 12.78357 2.59723 0.002798 0.001895 -0.002255
11.56586 12.35501 1.32315 -0.009767 -0.001331 -0.023931
12.54450 12.32562 5.32641 0.000833 -0.000487 -0.001751
12.60076 13.03696 6.60855 0.002424 -0.001619 -0.000878
0.19101 0.47835 6.54736 0.004445 -0.000068 -0.005539
0.67779 0.52966 5.12420 -0.005410 -0.002623 -0.003243
0.61416 1.16260 7.68373 0.001697 -0.004001 -0.000804
13.31256 0.96126 8.83110 0.005207 -0.003067 -0.001587
12.14433 0.20472 8.80358 -0.008339 0.006432 0.011424
11.77518 12.89810 7.71255 -0.006613 -0.011806 -0.009010
11.44789 0.31228 10.09748 0.001087 0.003914 0.007528
0.04381 1.48541 10.24556 -0.002928 0.005795 0.012578
11.91204 1.47442 12.25755 0.003263 0.001011 0.003952
10.56099 1.49104 12.65195 0.013067 0.012351 0.012559
10.19400 1.94028 0.38188 -0.002678 -0.006981 0.007501
11.16465 2.40340 1.27208 0.001413 -0.001315 -0.015680
12.51116 2.36208 0.90168 -0.002809 -0.003738 0.011342
12.88613 1.88873 13.18525 -0.001925 0.010168 0.013971
9.77028 3.39538 3.03997 -0.013919 0.005560 0.003266
8.81025 4.03731 2.24909 0.000602 -0.000222 0.009738
7.74776 4.71519 2.85443 -0.000240 0.000146 0.015477
7.63332 4.75568 4.24265 0.010307 -0.015763 -0.001029
8.58753 4.09603 5.03050 0.003857 -0.003476 -0.006229
9.64413 3.41571 4.43796 -0.001612 0.004846 -0.009816
5.40342 5.37012 5.42333 -0.000739 -0.003789 -0.004455
5.12634 6.50922 6.37276 -0.002861 0.000573 -0.004597
6.23424 7.36534 6.36394 -0.010269 0.000942 -0.001066
7.18039 6.87823 5.33769 -0.002491 -0.001438 -0.004118
6.37642 8.44698 7.22980 0.012186 -0.000035 -0.009084
5.30570 8.65292 8.08739 -0.002984 -0.009962 -0.004897
4.15415 7.86376 8.04992 -0.001924 -0.005316 -0.002496
4.03303 6.75894 7.20314 -0.012905 0.003430 0.003883
3.15335 8.48296 8.96676 0.004167 -0.010363 -0.005251
5.10595 9.75299 9.05975 -0.001222 0.001863 0.003919
3.04566 10.77227 10.04190 -0.001260 0.001176 0.009223
1.68135 10.92762 9.77410 0.000864 0.001787 0.000524
1.01392 12.09636 10.13150 -0.002351 0.005366 0.003525
1.71978 13.17377 10.67498 -0.000213 0.002188 0.002447
3.05033 12.97489 11.05832 0.004964 0.002458 0.003205
3.70612 11.77841 10.76839 0.008501 0.004614 0.007092
1.51468 3.61781 10.07001 0.007606 -0.001963 -0.010131
0.10833 3.06057 10.24571 -0.017441 0.006808 0.027312
12.57662 3.59589 9.26882 -0.012631 -0.005747 0.000383
12.96803 4.30309 8.18318 -0.023230 0.007324 -0.004507
0.90345 4.51675 7.88877 0.038346 0.009909 -0.027094
1.86814 4.16115 8.76729 0.006778 -0.004738 0.001358
11.08452 5.87793 7.98044 0.012327 -0.010310 0.008501
10.87341 6.99924 7.06009 -0.004280 -0.004817 0.002759
11.51095 6.70672 5.84565 0.004779 -0.002482 -0.000784
12.29398 5.45939 6.03348 -0.002473 -0.004886 0.007012
11.38243 7.52782 4.72798 0.005049 -0.009447 0.000310
10.62658 8.67618 4.94119 -0.006210 0.000417 0.002812
10.10733 9.01373 6.19302 0.002468 -0.000087 0.000961
10.19030 8.18258 7.29808 -0.006216 0.008939 0.009209
9.32890 10.26073 6.06473 0.005339 -0.004688 -0.012786
10.09154 9.65570 3.95967 -0.003191 0.010814 -0.010511
8.61114 11.68864 4.17711 -0.009513 0.028326 -0.000709
7.82247 11.58079 3.02705 0.003780 -0.013346 0.001574
7.03859 12.65648 2.60717 0.006875 0.001800 0.016095
7.04496 0.37483 3.35149 0.012109 -0.008660 0.006725
7.87628 0.49566 4.47143 -0.003268 -0.021530 -0.011053
8.65917 12.90090 4.87919 0.000196 0.012516 0.002064
5.59480 1.73312 1.95366 0.001264 -0.009274 0.007239
4.41154 2.46834 2.07125 0.016822 0.000717 -0.004553
3.75524 2.87353 0.91182 0.004933 -0.001268 0.008852
4.25990 2.54015 13.18898 -0.018768 0.010334 0.006395
5.43980 1.80243 13.09612 -0.000315 -0.005330 -0.001204
6.12663 1.40432 0.70451 -0.002318 0.009253 0.006274
12.08219 6.86643 11.02419 -0.003410 -0.017395 0.009919
3.38479 8.50834 1.86676 -0.004862 -0.005368 0.008288
6.19264 2.15211 8.89844 -0.002285 0.000494 -0.003783
8.42306 7.45379 12.40011 0.001258 0.007231 -0.001776
13.38299 13.01852 4.43408 0.001512 0.007814 0.011056
12.27214 1.05658 10.94200 0.000967 -0.008311 -0.020836
6.71282 5.62786 4.91271 -0.010361 0.013711 -0.006484
3.75136 9.65274 9.50088 -0.006255 0.004116 0.004394
12.04637 5.03662 7.38421 -0.012596 0.004151 0.006812
9.30116 10.56903 4.70062 -0.003404 -0.007701 -0.001611
3.79768 11.11374 6.74923 -0.000141 -0.002854 -0.007771
12.19873 4.85352 12.18798 0.000730 -0.005582 0.003246
12.54830 8.96646 10.14250 -0.001460 0.009195 -0.008897
3.07515 6.26502 2.49114 -0.001873 0.003703 -0.001598
3.32771 10.49613 0.61562 0.000929 -0.005381 -0.006161
12.27981 11.47766 12.74029 0.010551 0.011842 0.014046
7.72952 1.04050 10.28519 -0.001669 0.002789 0.005884
4.83092 3.83371 8.00940 0.004170 0.000039 -0.006019
9.76588 5.75343 13.33582 -0.002203 0.003381 0.005458
6.53528 8.44397 11.39630 0.002087 -0.004018 0.001445
10.91701 2.78476 2.58326 -0.002369 -0.002795 -0.005367
11.92929 11.29625 5.08223 -0.002047 0.000853 -0.000657
1.51606 1.25827 4.62577 0.000018 -0.004053 0.001510
10.33811 13.31942 10.34738 -0.005990 -0.000043 -0.006013
2.29853 3.67197 11.02415 0.006561 -0.003332 0.001763
1.22177 0.99196 10.88827 -0.007212 -0.009185 -0.008299
4.70651 4.41972 5.13418 -0.006313 0.005907 -0.001096
8.17868 7.43686 4.90383 -0.007210 -0.001698 -0.000188
2.01892 8.07587 9.18935 -0.005765 -0.004697 -0.001687
5.91443 10.59907 9.39372 -0.001077 0.000459 -0.002948
6.23064 1.45496 3.15135 -0.000614 -0.002053 -0.016996
10.53875 5.67861 9.06448 -0.001502 -0.001553 0.001693
13.03435 4.88684 5.25342 -0.001314 0.001590 -0.013179
8.77456 10.88165 6.96828 -0.002569 0.001849 0.011855
10.23309 9.66969 2.75165 -0.002480 0.002008 0.006418
1.36583 9.90415 11.98584 -0.000982 -0.008302 0.001678
1.03902 5.27304 0.50402 0.000994 0.008771 0.001785
5.22474 10.37317 2.43501 -0.001557 0.003485 0.012154
5.39704 11.63383 4.57080 -0.000020 0.002322 -0.000119
2.21205 9.24538 6.22212 0.002398 0.006977 -0.008907
2.05115 7.97487 4.08985 0.000641 0.007656 0.000130
6.51158 11.58427 6.74135 -0.002647 0.001880 -0.001806
7.52995 0.09934 7.76950 0.003367 -0.005602 -0.001485
3.61801 1.73081 8.55750 0.002531 -0.005867 -0.000347
2.59182 13.16079 7.53557 0.002391 0.002291 -0.001726
5.41422 6.21354 9.70050 0.000990 0.003749 -0.006148
8.91429 3.29844 11.94942 -0.001267 0.003922 0.003799
10.26579 7.70966 0.78981 0.003828 0.012187 -0.003290
12.01308 9.44128 0.89057 0.007903 0.009638 0.005020
10.20716 11.48049 11.09391 0.011587 0.006441 -0.002165
8.47083 9.73589 10.95657 0.012520 0.002103 0.001168
1.26237 11.84110 0.15138 0.007845 -0.001149 0.009055
1.81409 12.53202 2.47700 0.007457 0.000785 -0.000699
11.07701 13.07868 3.27489 -0.001450 0.000449 -0.003224
10.52825 12.28936 0.99800 0.007409 0.001223 0.004011
1.48389 1.81713 7.65545 -0.000664 -0.000469 -0.000970
10.90816 12.23535 7.74269 0.003430 0.004565 -0.006152
9.79503 1.12088 11.97286 -0.003645 -0.002206 0.005690
9.14501 1.90467 0.67480 -0.000878 0.000915 -0.002980
13.26806 2.67732 1.62235 -0.002708 -0.006266 -0.015641
0.47433 1.84488 12.93433 -0.003333 -0.002782 0.000158
8.92713 4.07606 1.16957 0.003858 -0.003708 -0.004451
7.02088 5.24795 2.23963 0.000879 -0.000669 -0.009359
8.50816 4.14020 6.11956 0.000859 0.001179 -0.015454
10.40132 2.91301 5.04148 0.004082 -0.000152 -0.002670
7.24908 9.09996 7.24008 -0.006999 -0.003615 -0.002732
3.14086 6.13680 7.18652 -0.002063 0.003438 -0.000904
1.10572 10.12776 9.31587 -0.007735 -0.003148 -0.001259
13.41496 12.12209 9.97348 -0.008158 -0.000135 -0.003733
3.58134 0.30471 11.57460 -0.004344 -0.005004 -0.002683
4.74713 11.65737 11.05605 -0.008975 0.002520 0.001479
13.26324 3.36611 11.25986 0.012823 -0.009702 -0.024114
11.52024 3.44038 9.48495 0.010535 -0.003917 0.004861
1.16922 4.99594 6.94548 -0.007983 -0.014194 0.015130
2.92084 4.36763 8.57561 -0.010561 -0.005865 -0.003333
11.81142 7.27246 3.75848 -0.004992 0.002392 -0.003304
9.74403 8.43134 8.26142 -0.002188 0.000351 -0.004802
7.79690 10.64153 2.47467 0.003531 0.005473 0.005858
6.38912 12.54283 1.74040 0.004533 0.000917 0.005952
7.86316 1.43326 5.02351 0.005102 -0.003400 0.001902
9.28272 12.99413 5.76629 -0.002269 -0.007314 -0.007042
4.04151 2.72701 3.06479 0.001976 0.001054 -0.011110
2.84139 3.46341 0.99884 -0.003893 -0.000160 -0.000308
5.84340 1.51908 12.12341 -0.004483 -0.004980 0.013396
7.06052 0.85075 0.61756 0.001367 -0.001122 0.000088
11.30269 6.61123 10.40924 -0.000287 -0.006222 -0.005172
3.72977 2.85981 12.29376 -0.001493 -0.004558 0.007555
-----------------------------------------------------------------------------------
total drift: -0.009958 -0.020208 0.055108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6332934844 eV
energy without entropy= -1428.6814627825 energy(sigma->0) = -1428.64934992
d Force = 0.4922536E-04[ 0.545E-04, 0.439E-04] d Energy = 0.6114817E-04-0.119E-04
d Force =-0.1226413E+00[-0.123E+00,-0.123E+00] d Ewald =-0.1226416E+00 0.275E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5922629E-05 (-0.5142775E-02)
number of electron 692.0000037 magnetization
augmentation part 29.5100586 magnetization
free energy = -0.142863328918E+04 energy without entropy= -0.142868136286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.8191512E-04 (-0.1046183E-03)
number of electron 692.0000037 magnetization
augmentation part 29.5101864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
0.9886
free energy = -0.142863337109E+04 energy without entropy= -0.142868145123E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.6447975E-05 (-0.2387578E-05)
number of electron 692.0000037 magnetization
augmentation part 29.5101864 magnetization
free energy = -0.142863336464E+04 energy without entropy= -0.142868143151E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1552 2 -55.2481 3 -55.2661 4 -57.1730 5 -55.1136
6 -55.3178 7 -55.3332 8 -55.2172 9 -57.2571 10 -57.2782
11 -55.3708 12 -54.4531 13 -54.3343 14 -55.8839 15 -54.3871
16 -54.5034 17 -55.6901 18 -54.2672 19 -54.3685 20 -55.4069
21 -54.4227 22 -54.2601 23 -57.4286 24 -55.5377 25 -55.5329
26 -57.4694 27 -55.4364 28 -55.5421 29 -55.5087 30 -55.3568
31 -57.4036 32 -57.4488 33 -55.3193 34 -54.1306 35 -54.0800
36 -55.4443 37 -53.8914 38 -54.1509 39 -55.5832 40 -54.1509
41 -54.3212 42 -55.2673 43 -54.2809 44 -54.1401 45 -57.3196
46 -55.3465 47 -55.4259 48 -57.3107 49 -55.2926 50 -55.4973
51 -55.2676 52 -55.2134 53 -56.9548 54 -57.5110 55 -55.3802
56 -54.2123 57 -54.3031 58 -55.7111 59 -54.1844 60 -54.2823
61 -55.9919 62 -54.4006 63 -54.5710 64 -55.4117 65 -54.6725
66 -54.5144 67 -57.2307 68 -55.4017 69 -55.4007 70 -57.2910
71 -55.2416 72 -55.3429 73 -55.3940 74 -55.3233 75 -57.3324
76 -57.1745 77 -55.3182 78 -54.1838 79 -54.2390 80 -55.7618
81 -54.1490 82 -54.1966 83 -56.4671 84 -55.0544 85 -55.0427
86 -56.0589 87 -55.1941 88 -54.6337 89 -57.8854 90 -55.6141
91 -55.6204 92 -57.7328 93 -55.4266 94 -55.4557 95 -55.4376
96 -55.4152 97 -57.3620 98 -57.3060 99 -55.4582 100 -54.5534
101 -54.4393 102 -55.8762 103 -54.3224 104 -54.5295 105 -55.4733
106 -53.8029 107 -53.8653 108 -53.6592 109 -53.9878 110 -54.0604
111 -70.2757 112 -70.6355 113 -70.9106 114 -70.8764 115 -70.6993
116 -70.5758 117 -70.6081 118 -70.7026 119 -71.2020 120 -70.8090
121 -77.2722 122 -75.8472 123 -75.8167 124 -75.9580 125 -76.0130
126 -76.8708 127 -76.1028 128 -76.1896 129 -76.1423 130 -76.1521
131 -77.3074 132 -76.0988 133 -75.9467 134 -75.5374 135 -75.7689
136 -77.1975 137 -75.8605 138 -76.0258 139 -76.0155 140 -75.8831
141 -77.1454 142 -76.7061 143 -76.4565 144 -76.0780 145 -75.9960
146 -37.9626 147 -38.1255 148 -37.6350 149 -37.6428 150 -37.7662
151 -37.7796 152 -37.4807 153 -37.5237 154 -37.7617 155 -37.6614
156 -38.4131 157 -38.2210 158 -37.2837 159 -37.4149 160 -36.9766
161 -37.2891 162 -37.3402 163 -37.4381 164 -37.5840 165 -37.4457
166 -38.3004 167 -38.1277 168 -37.2481 169 -37.7267 170 -37.4131
171 -37.4455 172 -37.6405 173 -37.7325 174 -38.0333 175 -37.8651
176 -38.1811 177 -38.2705 178 -37.2822 179 -37.6903 180 -37.3815
181 -37.2061 182 -37.8847 183 -38.1179 184 -38.1901 185 -37.7518
186 -38.3396 187 -38.3729 188 -37.7044 189 -37.7520 190 -37.6074
191 -37.8172 192 -36.8942 193 -37.0630 194 -37.3326 195 -37.5857
196 -39.8482 197 -36.8068
E-fermi : -0.3998 XC(G=0): -7.3463 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9985 2.00000
2 -22.6761 2.00000
3 -22.6653 2.00000
4 -22.6277 2.00000
5 -22.6160 2.00000
6 -22.5742 2.00000
7 -22.5662 2.00000
8 -22.5414 2.00000
9 -22.4749 2.00000
10 -22.4479 2.00000
11 -22.4086 2.00000
12 -22.4030 2.00000
13 -22.3529 2.00000
14 -22.2876 2.00000
15 -22.2301 2.00000
16 -22.1018 2.00000
17 -22.0826 2.00000
18 -21.9863 2.00000
19 -21.9344 2.00000
20 -21.9041 2.00000
21 -21.8807 2.00000
22 -21.8651 2.00000
23 -21.8001 2.00000
24 -21.7444 2.00000
25 -21.5099 2.00000
26 -20.2861 2.00000
27 -19.9572 2.00000
28 -19.8900 2.00000
29 -19.8797 2.00000
30 -19.7757 2.00000
31 -19.7418 2.00000
32 -19.7357 2.00000
33 -19.7009 2.00000
34 -19.6574 2.00000
35 -19.3892 2.00000
36 -18.1735 2.00000
37 -18.1052 2.00000
38 -17.9801 2.00000
39 -17.9360 2.00000
40 -17.7600 2.00000
41 -17.2889 2.00000
42 -17.1338 2.00000
43 -17.1183 2.00000
44 -16.9774 2.00000
45 -16.9077 2.00000
46 -16.8506 2.00000
47 -16.7682 2.00000
48 -16.6887 2.00000
49 -16.5914 2.00000
50 -16.4065 2.00000
51 -16.0270 2.00000
52 -15.9575 2.00000
53 -15.8633 2.00000
54 -15.7561 2.00000
55 -15.6300 2.00000
56 -15.3685 2.00000
57 -15.2830 2.00000
58 -15.2548 2.00000
59 -15.0726 2.00000
60 -15.0147 2.00000
61 -14.9967 2.00000
62 -14.7862 2.00000
63 -14.7555 2.00000
64 -14.7266 2.00000
65 -14.4264 2.00000
66 -14.3372 2.00000
67 -14.2899 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3820.23173 117.92838 -2858.02754 -154.75834 2272.89115 1160.26717
Hartree 6021.39521 9693.50868 6583.68599 -292.35960 1164.16487 230.58648
E(xc) -2772.75494 -2774.48719 -2771.89843 1.05709 5.79335 4.97435
Local -10835.97632-18534.24385-12408.85945 475.18125 -3365.38881 -1309.56334
n-local -1259.67649 -1258.76628 -1258.23256 -8.26223 0.22394 -5.28033
augment 137.11226 139.33197 140.84453 -0.37908 2.26456 0.20711
Kinetic 11614.35573 11704.83355 11657.86824 -18.45551 -81.31627 -76.79333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9618883 -16.0803447 -18.8048245 2.0235867 -1.3672043 4.3981120
in kB -13.0188270 -10.4873459 -12.2642084 1.3197512 -0.8916690 2.8683789
external PRESSURE = -11.9234604 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.954E+00 0.379E+02 -.615E+02 0.982E+00 -.424E+02 0.655E+02 -.244E-01 0.447E+01 -.400E+01 0.159E-03 -.104E-03 -.341E-03
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0.310E+02 -.246E+02 0.333E+02 -.312E+02 0.293E+02 -.371E+02 0.204E+00 -.467E+01 0.374E+01 -.815E-03 0.332E-03 0.382E-03
0.401E+02 -.270E+02 0.362E+02 -.444E+02 0.276E+02 -.402E+02 0.429E+01 -.560E+00 0.402E+01 -.643E-03 -.666E-05 0.621E-03
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-.707E+02 -.913E+01 -.114E+02 0.764E+02 0.931E+01 0.131E+02 -.560E+01 -.177E+00 -.171E+01 0.223E-03 -.132E-03 0.209E-03
0.453E+02 -.289E+02 -.228E+02 -.497E+02 0.305E+02 0.263E+02 0.433E+01 -.157E+01 -.355E+01 0.566E-05 -.399E-03 -.906E-04
0.749E+02 -.209E+01 0.100E+02 -.804E+02 0.173E+01 -.117E+02 0.557E+01 0.357E+00 0.171E+01 -.196E-04 -.202E-03 0.620E-03
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0.485E+02 0.323E+02 -.624E+01 -.532E+02 -.359E+02 0.646E+01 0.470E+01 0.359E+01 -.221E+00 -.261E-04 -.316E-03 0.662E-04
0.649E+02 0.181E+02 0.125E+02 -.690E+02 -.202E+02 -.163E+02 0.417E+01 0.216E+01 0.377E+01 0.183E-03 -.335E-03 -.175E-06
0.652E+02 0.125E+02 -.887E+01 -.707E+02 -.127E+02 0.104E+02 0.557E+01 0.220E+00 -.154E+01 0.274E-04 -.476E-03 0.178E-03
-.624E+02 -.316E+02 -.500E+02 0.664E+02 0.333E+02 0.538E+02 -.401E+01 -.165E+01 -.385E+01 0.882E-04 0.228E-06 -.102E-03
-.712E+02 -.801E+01 -.317E+02 0.770E+02 0.773E+01 0.304E+02 -.576E+01 0.269E+00 0.131E+01 0.272E-03 0.285E-03 -.276E-04
0.124E+02 -.743E+01 0.424E+02 -.117E+02 0.774E+01 -.482E+02 -.684E+00 -.308E+00 0.589E+01 0.450E-03 0.932E-04 -.237E-03
0.487E+02 -.343E+02 0.473E+02 -.526E+02 0.372E+02 -.505E+02 0.389E+01 -.282E+01 0.326E+01 0.883E-04 0.650E-03 0.163E-03
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0.554E+02 0.320E+02 0.182E+02 -.602E+02 -.354E+02 -.183E+02 0.484E+01 0.341E+01 0.954E-01 0.899E-04 0.257E-03 0.158E-03
0.414E+02 0.312E+02 0.386E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.244E+01 0.294E-03 -.186E-03 -.133E-03
0.483E+02 0.296E+02 0.108E+02 -.542E+02 -.297E+02 -.116E+02 0.589E+01 0.192E-01 0.820E+00 0.119E-03 0.357E-03 -.180E-03
-.458E+02 -.330E+02 -.482E+02 0.486E+02 0.372E+02 0.510E+02 -.282E+01 -.425E+01 -.279E+01 0.342E-04 -.127E-04 -.328E-03
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0.468E+01 -.265E+02 -.581E+02 -.629E+01 0.282E+02 0.632E+02 0.162E+01 -.167E+01 -.517E+01 0.164E-03 0.191E-03 -.695E-04
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-.409E+02 -.182E+02 0.151E+02 0.467E+02 0.192E+02 -.161E+02 -.576E+01 -.106E+01 0.105E+01 0.405E-03 0.747E-03 0.889E-03
-.405E+02 0.220E+02 0.639E+02 0.428E+02 -.233E+02 -.692E+02 -.230E+01 0.139E+01 0.525E+01 0.346E-03 0.390E-03 -.773E-04
0.239E+02 -.182E+02 -.571E+02 -.263E+02 0.196E+02 0.623E+02 0.238E+01 -.140E+01 -.522E+01 -.253E-03 0.279E-03 -.424E-04
0.229E+02 0.500E+02 0.554E+02 -.229E+02 -.550E+02 -.584E+02 0.755E-01 0.503E+01 0.299E+01 -.322E-03 0.319E-03 0.191E-04
0.377E+02 0.218E+02 0.618E+02 -.412E+02 -.224E+02 -.665E+02 0.349E+01 0.622E+00 0.466E+01 -.186E-03 -.370E-03 0.254E-03
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-.273E+02 -.342E+02 -.468E+02 0.306E+02 0.347E+02 0.516E+02 -.330E+01 -.488E+00 -.480E+01 0.624E-04 -.289E-03 0.450E-05
0.378E+02 -.162E+02 -.442E+02 -.398E+02 0.176E+02 0.496E+02 0.199E+01 -.142E+01 -.536E+01 -.693E-03 -.438E-03 -.125E-03
0.442E+02 -.298E+02 -.176E+02 -.491E+02 0.329E+02 0.181E+02 0.480E+01 -.313E+01 -.487E+00 -.296E-03 0.599E-04 -.799E-03
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-.395E+02 0.365E+02 0.212E+02 0.444E+02 -.395E+02 -.217E+02 -.493E+01 0.294E+01 0.524E+00 0.521E-05 0.130E-03 0.603E-04
0.553E+02 0.303E+01 0.316E+02 -.609E+02 -.490E+01 -.360E+02 0.555E+01 0.186E+01 0.435E+01 0.169E-03 0.413E-03 0.131E-03
0.104E+02 -.183E+02 0.166E+02 -.133E+02 0.201E+02 -.214E+02 0.296E+01 -.179E+01 0.484E+01 0.418E-03 0.239E-03 -.295E-03
-----------------------------------------------------------------------------------------------
0.112E+02 0.388E+01 0.596E+02 -.345E-12 -.114E-12 0.140E-11 -.112E+02 -.389E+01 -.596E+02 0.737E-02 0.454E-03 0.605E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61866 5.97776 11.94617 -0.000635 0.005010 -0.004629
0.30603 6.68287 12.55209 0.009174 -0.004117 0.010218
0.39686 7.95392 11.96660 0.014552 0.004619 0.011209
12.79229 8.06297 10.92993 0.004844 0.010973 0.000852
1.31900 8.89954 12.40197 -0.006583 0.006110 -0.011503
2.12279 8.49116 13.46005 0.003649 -0.002860 -0.000378
2.04176 7.21250 0.49244 0.009179 0.007284 0.001669
1.13824 6.25683 0.04399 -0.005336 -0.016423 0.007669
2.88292 7.18991 1.71651 -0.003867 -0.008588 0.009215
3.01429 9.32544 0.76329 0.000308 0.010353 0.005278
3.64620 9.09170 3.13817 -0.003626 -0.003612 -0.018506
4.58799 10.10953 3.27709 -0.010462 -0.004661 0.009374
4.68025 10.82053 4.47535 0.014370 0.005133 -0.012500
3.82596 10.49180 5.52579 0.003769 0.010537 0.017461
2.88798 9.45993 5.39358 -0.006626 0.002771 0.018728
2.79739 8.76097 4.20403 0.003431 -0.000920 0.000604
4.47856 12.28702 7.05388 0.009991 0.009576 -0.006674
5.86706 12.38830 7.08986 0.001320 0.001341 0.010872
6.44689 0.04209 7.67535 -0.008791 0.000411 -0.001244
5.63450 1.04522 8.20572 -0.007281 -0.012871 -0.004543
4.24217 0.95187 8.12553 -0.001020 0.002360 -0.003610
3.66932 13.30547 7.54501 0.001571 -0.001963 0.011860
7.16767 2.06071 9.92582 -0.001039 -0.000997 0.007533
7.29355 3.43384 10.48678 0.009905 0.007092 0.008151
6.35274 4.25325 9.85520 0.002305 0.001983 -0.001854
5.67299 3.45570 8.81292 -0.002214 0.011236 -0.001900
6.16121 5.59017 10.18922 0.004594 -0.000015 0.004129
7.02877 6.07220 11.16088 0.001317 0.002140 -0.004132
7.99221 5.26124 11.76622 -0.003791 0.009392 0.003154
8.14819 3.91119 11.47448 -0.007791 -0.005429 -0.003198
8.84966 6.11557 12.61508 0.008338 0.000529 0.005410
7.23229 7.46795 11.63056 0.003228 0.010018 -0.001149
9.28416 8.57071 12.60330 0.006490 0.013209 0.002131
10.26362 8.51549 0.06313 0.003281 0.004829 -0.004741
11.25604 9.48586 0.10972 -0.011147 -0.009851 -0.008666
11.24980 10.53504 12.73165 -0.000575 0.000498 0.006150
10.23647 10.63567 11.77862 -0.000612 -0.014860 -0.003017
9.25621 9.65139 11.70719 -0.000872 0.000579 -0.005712
12.59628 11.97486 0.46038 0.019378 -0.007889 -0.000520
0.46339 12.10266 0.84450 -0.019119 0.009710 0.003250
0.77472 12.50145 2.15062 -0.022639 -0.009425 -0.026486
13.20913 12.80484 3.03499 0.021265 -0.004956 0.003426
11.87790 12.78362 2.59709 0.002679 0.003366 -0.001181
11.56624 12.35514 1.32302 -0.013441 -0.002483 -0.027637
12.54444 12.32557 5.32629 0.001302 0.001029 -0.000318
12.60071 13.03698 6.60848 0.001339 -0.004167 -0.002378
0.19097 0.47822 6.54732 0.006669 0.001868 -0.004331
0.67788 0.52955 5.12421 -0.005305 -0.002930 -0.002597
0.61412 1.16242 7.68380 0.000843 -0.005751 -0.002381
13.31250 0.96112 8.83114 0.006926 -0.003843 -0.005623
12.14427 0.20465 8.80343 -0.010709 0.009205 0.019310
11.77515 12.89817 7.71252 -0.008226 -0.015430 -0.014417
11.44769 0.31232 10.09733 0.000909 0.003996 0.007031
0.04376 1.48520 10.24547 -0.004166 0.008939 0.015573
11.91183 1.47441 12.25753 0.006380 0.002070 0.002694
10.56076 1.49118 12.65187 0.016974 0.013889 0.014529
10.19381 1.94049 0.38181 0.002886 -0.006037 0.008907
11.16457 2.40357 1.27210 0.000365 -0.003907 -0.020067
12.51109 2.36209 0.90159 -0.003208 -0.003200 0.013259
12.88610 1.88869 13.18517 -0.007592 0.009551 0.013366
9.77026 3.39546 3.03979 -0.018914 0.007668 0.010679
8.81008 4.03725 2.24892 0.000416 -0.000689 0.011917
7.74745 4.71505 2.85409 -0.001893 0.001886 0.021316
7.63288 4.75573 4.24242 0.017877 -0.021595 -0.005963
8.58728 4.09613 5.03025 0.002413 -0.003151 -0.002001
9.64405 3.41582 4.43789 -0.006656 0.008522 -0.015279
5.40312 5.37017 5.42319 -0.001943 -0.012513 -0.010696
5.12601 6.50914 6.37254 -0.000194 0.003085 -0.004857
6.23390 7.36533 6.36372 -0.008542 0.000602 -0.001345
7.18015 6.87818 5.33757 -0.001474 -0.002769 -0.006184
6.37619 8.44695 7.22963 0.012110 -0.002090 -0.011165
5.30551 8.65285 8.08719 -0.005109 -0.010687 -0.005378
4.15398 7.86366 8.04970 -0.005084 -0.004480 -0.001223
4.03278 6.75882 7.20296 -0.013203 0.004791 0.004562
3.15312 8.48286 8.96662 0.005244 -0.013008 -0.006737
5.10573 9.75283 9.05949 0.001711 0.008674 0.007220
3.04541 10.77207 10.04175 -0.000607 0.001268 0.009330
1.68111 10.92745 9.77401 0.002697 0.002466 0.001036
1.01373 12.09615 10.13148 -0.003449 0.005662 0.003536
1.71954 13.17355 10.67494 0.002520 0.002154 0.003510
3.05009 12.97458 11.05823 0.006022 0.005766 0.004730
3.70588 11.77818 10.76823 0.010468 0.003795 0.007822
1.51485 3.61732 10.06989 0.000388 0.002271 -0.037291
0.10856 3.06045 10.24552 -0.022318 0.003349 0.035473
12.57674 3.59583 9.26897 -0.012999 -0.002808 -0.003937
12.96799 4.30304 8.18323 -0.024643 0.004715 -0.002252
0.90329 4.51647 7.88863 0.048528 0.011261 -0.028622
1.86832 4.16072 8.76693 -0.008258 -0.006637 0.001024
11.08454 5.87788 7.98060 0.011017 -0.009780 0.008300
10.87337 6.99912 7.06024 -0.002923 -0.005353 0.001918
11.51092 6.70657 5.84582 0.002602 -0.000002 -0.001202
12.29383 5.45928 6.03357 -0.000905 -0.006253 0.005854
11.38232 7.52766 4.72820 0.003313 -0.007369 0.000724
10.62648 8.67607 4.94133 -0.006171 0.000893 0.004011
10.10734 9.01368 6.19320 0.002647 0.000155 -0.002042
10.19035 8.18245 7.29818 -0.007334 0.011559 0.008366
9.32890 10.26076 6.06492 0.009359 -0.011308 -0.018840
10.09142 9.65563 3.95982 -0.002416 0.010736 -0.020074
8.61122 11.68852 4.17728 -0.012572 0.034726 -0.002658
7.82256 11.58085 3.02723 0.002973 -0.019938 -0.002290
7.03874 12.65654 2.60725 0.006031 0.002692 0.015709
7.04513 0.37494 3.35148 0.015590 -0.007719 0.011992
7.87654 0.49576 4.47158 -0.007028 -0.028674 -0.019526
8.65929 12.90084 4.87933 -0.001327 0.014786 0.002212
5.59492 1.73318 1.95377 0.000312 -0.008344 0.001988
4.41173 2.46848 2.07143 0.014824 0.002706 -0.006822
3.75505 2.87372 0.91210 0.015063 -0.007501 0.011892
4.25975 2.54006 13.18933 -0.027986 0.013789 -0.002606
5.43953 1.80217 13.09625 -0.002705 -0.004631 -0.004450
6.12651 1.40417 0.70449 -0.000114 0.008430 0.009965
12.08235 6.86626 11.02430 -0.003961 -0.020086 0.011109
3.38468 8.50850 1.86691 -0.003636 -0.004890 0.011943
6.19276 2.15223 8.89854 -0.001498 0.000606 -0.002317
8.42325 7.45398 12.39999 -0.000845 0.004939 -0.003071
13.38301 13.01847 4.43404 0.002270 0.008615 0.010189
12.27190 1.05664 10.94185 0.002307 -0.008513 -0.019195
6.71254 5.62783 4.91240 -0.015652 0.018825 -0.001511
3.75111 9.65259 9.50073 -0.004896 0.004197 0.003972
12.04627 5.03653 7.38430 -0.011462 0.002960 0.007605
9.30104 10.56897 4.70070 0.000030 -0.012219 0.002573
3.79778 11.11403 6.74945 -0.003303 -0.009355 -0.012010
12.19893 4.85332 12.18814 -0.000081 -0.006343 0.003154
12.54840 8.96621 10.14257 -0.001452 0.009884 -0.009309
3.07508 6.26520 2.49155 -0.003113 0.009963 -0.006228
3.32794 10.49614 0.61555 -0.000118 -0.008328 -0.005477
12.28023 11.47765 12.74010 0.011188 0.014238 0.017201
7.72914 1.04049 10.28580 -0.002152 0.003030 0.005556
4.83129 3.83392 8.00922 0.005305 -0.000745 -0.004760
9.76597 5.75377 13.33597 -0.004608 0.002675 0.003323
6.53572 8.44422 11.39576 0.003053 -0.006898 0.002131
10.91695 2.78492 2.58331 0.001020 -0.004758 -0.009850
11.92920 11.29624 5.08205 -0.001863 0.001327 -0.000238
1.51623 1.25816 4.62590 -0.000650 -0.005085 0.001503
10.33784 13.31958 10.34724 -0.004544 0.000478 -0.006872
2.29884 3.67142 11.02342 0.021440 -0.003253 0.024432
1.22165 0.99174 10.88833 -0.008594 -0.010068 -0.009080
4.70626 4.41965 5.13394 -0.003415 0.011541 0.001355
8.17858 7.43666 4.90380 -0.007772 -0.000827 0.000890
2.01871 8.07566 9.18922 -0.004894 -0.003798 -0.001716
5.91418 10.59910 9.39336 -0.005123 -0.004090 -0.004524
6.23093 1.45519 3.15131 0.001700 -0.004624 -0.014867
10.53880 5.67866 9.06465 -0.001218 -0.002377 0.002174
13.03407 4.88672 5.25337 -0.001772 0.001383 -0.012201
8.77464 10.88155 6.96842 -0.006436 0.006983 0.017527
10.23289 9.66964 2.75167 -0.003005 0.001384 0.015528
1.36595 9.90396 11.98585 -0.000811 -0.007147 0.001361
1.03904 5.27315 0.50437 0.001157 0.008394 0.002200
5.22478 10.37327 2.43515 -0.000850 0.003694 0.011359
5.39725 11.63394 4.57098 -0.000626 0.002132 0.000262
2.21189 9.24573 6.22220 0.002506 0.007038 -0.009000
2.05084 7.97521 4.08997 0.000406 0.007138 -0.000041
6.51162 11.58439 6.74151 -0.003306 0.002360 -0.001531
7.53013 0.09940 7.76974 0.003107 -0.005504 -0.001753
3.61811 1.73096 8.55774 0.002824 -0.005647 -0.000456
2.59197 13.16097 7.53576 0.002632 0.002374 -0.001816
5.41483 6.21381 9.70010 -0.000882 0.005084 -0.007475
8.91402 3.29856 11.94988 0.000713 0.002451 0.004948
10.26569 7.70998 0.78998 0.003954 0.013870 -0.004536
12.01307 9.44156 0.89072 0.008302 0.009624 0.005320
10.20783 11.48036 11.09346 0.011307 0.006794 -0.002437
8.47138 9.73589 10.95607 0.014057 0.002195 0.002775
1.26280 11.84107 0.15150 0.010910 -0.002402 0.005921
1.81432 12.53195 2.47707 0.012999 0.001187 0.001943
11.07720 13.07886 3.27470 -0.001028 -0.000005 -0.003643
10.52863 12.28959 0.99773 0.008380 0.001158 0.004410
1.48391 1.81676 7.65557 0.001047 0.001090 -0.000978
10.90812 12.23543 7.74255 0.003039 0.004547 -0.005716
9.79487 1.12112 11.97275 -0.005383 -0.002997 0.004693
9.14493 1.90486 0.67464 -0.004383 0.001190 -0.001573
13.26804 2.67724 1.62227 -0.002950 -0.006236 -0.015777
0.47427 1.84483 12.93427 -0.002497 -0.003197 -0.000221
8.92692 4.07600 1.16950 0.004455 -0.003829 -0.007747
7.02045 5.24782 2.23934 0.002519 -0.002073 -0.009427
8.50791 4.14042 6.11947 0.001083 0.000896 -0.020096
10.40120 2.91329 5.04145 0.005891 -0.001372 -0.001123
7.24887 9.09986 7.23987 -0.006260 -0.003099 -0.002667
3.14065 6.13667 7.18646 -0.002805 0.003028 -0.000941
1.10555 10.12765 9.31577 -0.009505 -0.005110 -0.002245
13.41479 12.12189 9.97354 -0.009638 -0.000247 -0.004108
3.58115 0.30440 11.57455 -0.005025 -0.005912 -0.003257
4.74692 11.65708 11.05586 -0.009643 0.002867 0.001430
13.26363 3.36598 11.25988 0.013430 -0.010969 -0.027415
11.52039 3.44047 9.48524 0.009744 -0.004413 0.005574
1.16903 4.99560 6.94514 -0.009181 -0.015868 0.019091
2.92080 4.36713 8.57502 -0.005027 -0.005281 -0.004070
11.81123 7.27234 3.75873 -0.003989 0.001542 -0.005377
9.74408 8.43134 8.26140 -0.003061 0.000272 -0.001827
7.79683 10.64138 2.47483 0.003880 0.010603 0.008573
6.38926 12.54289 1.74042 0.005412 0.000758 0.007059
7.86334 1.43329 5.02350 0.005718 0.000313 0.004869
9.28264 12.99409 5.76655 -0.001451 -0.007703 -0.006867
4.04194 2.72732 3.06494 0.001369 0.001284 -0.008703
2.84132 3.46355 0.99927 -0.006776 0.001918 -0.000411
5.84282 1.51871 12.12338 -0.004935 -0.004687 0.015200
7.06044 0.85061 0.61738 0.000275 -0.000822 0.000543
11.30289 6.61098 10.40939 -0.001468 -0.006212 -0.006274
3.72919 2.85963 12.29400 0.003895 -0.007369 0.014273
-----------------------------------------------------------------------------------
total drift: -0.013684 -0.016495 0.049947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6333646433 eV
energy without entropy= -1428.6814315108 energy(sigma->0) = -1428.64938693
d Force = 0.7427399E-04[ 0.395E-04, 0.109E-03] d Energy = 0.7115890E-04 0.312E-05
d Force =-0.2451065E+00[-0.245E+00,-0.245E+00] d Ewald =-0.2451066E+00 0.641E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1395265E-03 (-0.2992607E-01)
number of electron 692.0000033 magnetization
augmentation part 29.5104014 magnetization
free energy = -0.142863351062E+04 energy without entropy= -0.142868159608E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4857147E-03 (-0.6104165E-03)
number of electron 692.0000033 magnetization
augmentation part 29.5105879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9855
0.9855
free energy = -0.142863399633E+04 energy without entropy= -0.142868211276E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3424245E-04 (-0.1470749E-04)
number of electron 692.0000033 magnetization
augmentation part 29.5105606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
0.9767 2.0578
free energy = -0.142863396209E+04 energy without entropy= -0.142868211219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3323439E-06 (-0.7336994E-05)
number of electron 692.0000033 magnetization
augmentation part 29.5105606 magnetization
free energy = -0.142863396242E+04 energy without entropy= -0.142868207893E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1545 2 -55.2480 3 -55.2664 4 -57.1750 5 -55.1136
6 -55.3178 7 -55.3334 8 -55.2167 9 -57.2570 10 -57.2786
11 -55.3710 12 -54.4536 13 -54.3347 14 -55.8851 15 -54.3871
16 -54.5039 17 -55.6899 18 -54.2674 19 -54.3687 20 -55.4069
21 -54.4226 22 -54.2602 23 -57.4285 24 -55.5371 25 -55.5326
26 -57.4694 27 -55.4359 28 -55.5417 29 -55.5088 30 -55.3561
31 -57.4036 32 -57.4480 33 -55.3199 34 -54.1309 35 -54.0808
36 -55.4453 37 -53.8918 38 -54.1510 39 -55.5844 40 -54.1510
41 -54.3217 42 -55.2684 43 -54.2824 44 -54.1414 45 -57.3203
46 -55.3460 47 -55.4252 48 -57.3104 49 -55.2921 50 -55.4965
51 -55.2669 52 -55.2125 53 -56.9542 54 -57.5114 55 -55.3806
56 -54.2124 57 -54.3028 58 -55.7109 59 -54.1844 60 -54.2832
61 -55.9907 62 -54.3999 63 -54.5704 64 -55.4111 65 -54.6726
66 -54.5146 67 -57.2294 68 -55.4010 69 -55.4004 70 -57.2903
71 -55.2417 72 -55.3431 73 -55.3935 74 -55.3221 75 -57.3316
76 -57.1752 77 -55.3172 78 -54.1825 79 -54.2379 80 -55.7614
81 -54.1487 82 -54.1963 83 -56.4677 84 -55.0541 85 -55.0426
86 -56.0594 87 -55.1943 88 -54.6336 89 -57.8850 90 -55.6135
91 -55.6198 92 -57.7338 93 -55.4265 94 -55.4556 95 -55.4369
96 -55.4145 97 -57.3617 98 -57.3073 99 -55.4589 100 -54.5543
101 -54.4404 102 -55.8765 103 -54.3230 104 -54.5298 105 -55.4728
106 -53.8014 107 -53.8647 108 -53.6588 109 -53.9877 110 -54.0600
111 -70.2770 112 -70.6359 113 -70.9095 114 -70.8757 115 -70.7003
116 -70.5766 117 -70.6066 118 -70.7020 119 -71.2039 120 -70.8097
121 -77.2736 122 -75.8449 123 -75.8189 124 -75.9580 125 -76.0138
126 -76.8702 127 -76.1033 128 -76.1903 129 -76.1427 130 -76.1518
131 -77.3064 132 -76.0989 133 -75.9462 134 -75.5353 135 -75.7699
136 -77.1997 137 -75.8591 138 -76.0266 139 -76.0131 140 -75.8852
141 -77.1446 142 -76.7050 143 -76.4568 144 -76.0756 145 -75.9989
146 -37.9660 147 -38.1292 148 -37.6350 149 -37.6443 150 -37.7694
151 -37.7810 152 -37.4802 153 -37.5227 154 -37.7632 155 -37.6615
156 -38.4128 157 -38.2221 158 -37.2836 159 -37.4118 160 -36.9743
161 -37.2902 162 -37.3398 163 -37.4360 164 -37.5846 165 -37.4504
166 -38.3007 167 -38.1301 168 -37.2451 169 -37.7286 170 -37.4157
171 -37.4457 172 -37.6392 173 -37.7291 174 -38.0322 175 -37.8643
176 -38.1850 177 -38.2714 178 -37.2812 179 -37.6894 180 -37.3833
181 -37.2090 182 -37.8913 183 -38.1205 184 -38.1962 185 -37.7545
186 -38.3406 187 -38.3755 188 -37.7066 189 -37.7507 190 -37.6052
191 -37.8193 192 -36.8932 193 -37.0628 194 -37.3341 195 -37.5838
196 -39.8485 197 -36.8051
E-fermi : -0.4001 XC(G=0): -7.3462 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9992 2.00000
2 -22.6786 2.00000
3 -22.6685 2.00000
4 -22.6276 2.00000
5 -22.6136 2.00000
6 -22.5749 2.00000
7 -22.5663 2.00000
8 -22.5412 2.00000
9 -22.4740 2.00000
10 -22.4478 2.00000
11 -22.4104 2.00000
12 -22.4034 2.00000
13 -22.3517 2.00000
14 -22.2881 2.00000
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18 -21.9862 2.00000
19 -21.9341 2.00000
20 -21.9060 2.00000
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22 -21.8657 2.00000
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24 -21.7430 2.00000
25 -21.5106 2.00000
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27 -19.9561 2.00000
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29 -19.8802 2.00000
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95 -11.7081 2.00000
96 -11.6247 2.00000
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98 -11.4554 2.00000
99 -11.3267 2.00000
100 -11.2099 2.00000
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103 -11.0451 2.00000
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115 -10.3428 2.00000
116 -10.2737 2.00000
117 -10.2685 2.00000
118 -10.2065 2.00000
119 -10.1862 2.00000
120 -10.1125 2.00000
121 -10.0563 2.00000
122 -10.0072 2.00000
123 -9.9208 2.00000
124 -9.8003 2.00000
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126 -9.5764 2.00000
127 -9.4760 2.00000
128 -9.4183 2.00000
129 -9.3278 2.00000
130 -9.2171 2.00000
131 -9.1760 2.00000
132 -9.1168 2.00000
133 -9.1021 2.00000
134 -9.0451 2.00000
135 -8.9525 2.00000
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138 -8.8019 2.00000
139 -8.7864 2.00000
140 -8.7126 2.00000
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142 -8.4663 2.00000
143 -8.4018 2.00000
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146 -8.1455 2.00000
147 -8.1087 2.00000
148 -8.0788 2.00000
149 -8.0176 2.00000
150 -7.9046 2.00000
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152 -7.8507 2.00000
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154 -7.7835 2.00000
155 -7.7146 2.00000
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160 -7.4284 2.00000
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162 -7.3457 2.00000
163 -7.3015 2.00000
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165 -7.1927 2.00000
166 -7.1578 2.00000
167 -7.1443 2.00000
168 -7.1222 2.00000
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170 -7.1046 2.00000
171 -7.0533 2.00000
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198 -6.3603 2.00000
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212 -5.9960 2.00000
213 -5.9533 2.00000
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215 -5.9195 2.00000
216 -5.9087 2.00000
217 -5.8910 2.00000
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224 -5.7121 2.00000
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239 -5.3293 2.00000
240 -5.3081 2.00000
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242 -5.2589 2.00000
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244 -5.2026 2.00000
245 -5.1911 2.00000
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250 -5.0825 2.00000
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253 -4.9784 2.00000
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256 -4.9191 2.00000
257 -4.8547 2.00000
258 -4.8420 2.00000
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260 -4.7843 2.00000
261 -4.7708 2.00000
262 -4.7391 2.00000
263 -4.6956 2.00000
264 -4.6467 2.00000
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268 -4.3962 2.00000
269 -4.3426 2.00000
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275 -4.0794 2.00000
276 -3.9940 2.00000
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280 -3.7069 2.00000
281 -3.6028 2.00000
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286 -3.4098 2.00000
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288 -3.1408 2.00000
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314 -2.2923 2.00000
315 -2.2398 2.00000
316 -2.2229 2.00000
317 -2.1904 2.00000
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332 -1.5641 2.00000
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336 -1.4694 2.00000
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338 -1.4128 2.00000
339 -1.3981 2.00000
340 -1.3231 2.00000
341 -1.2099 2.00000
342 -0.9023 2.00220
343 -0.7323 2.04053
344 -0.6427 2.07087
345 -0.5570 1.97204
346 -0.5386 1.91435
347 0.4809 -0.00000
348 0.5890 -0.00000
349 0.7841 -0.00000
350 0.8404 -0.00000
351 1.0204 -0.00000
352 1.1444 -0.00000
353 1.5986 -0.00000
354 1.6278 -0.00000
355 1.7728 -0.00000
356 1.7952 -0.00000
357 1.8405 -0.00000
358 1.9097 -0.00000
359 1.9201 -0.00000
360 2.1115 -0.00000
361 2.1725 -0.00000
362 2.6815 -0.00000
363 2.9236 -0.00000
364 3.0188 -0.00000
365 3.0281 -0.00000
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383 4.0701 -0.00000
384 4.1680 -0.00000
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406 5.2471 0.00000
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408 5.4089 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.451 -0.035 -0.311 -0.105 -0.004 -0.069
-4.359 2.234 0.285 0.055 0.238 0.067 0.003 0.045
-0.451 0.285 1.888 -0.198 0.247 0.204 -0.039 0.035
-0.035 0.055 -0.198 1.402 0.210 -0.039 0.119 0.027
-0.311 0.238 0.247 0.210 1.522 0.035 0.028 0.130
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3821.19912 117.35289 -2855.80192 -153.99289 2272.44341 1161.84898
Hartree 6021.00258 9693.45059 6584.80130 -292.05519 1164.01190 231.39869
E(xc) -2772.76984 -2774.50182 -2771.90490 1.05895 5.79224 4.97805
Local -10834.65405-18533.69164-12412.04989 474.20597 -3364.82942 -1311.84432
n-local -1259.67594 -1258.78384 -1258.28366 -8.26177 0.22496 -5.28643
augment 137.10944 139.33511 140.84326 -0.38114 2.26527 0.20420
Kinetic 11614.38174 11704.97285 11657.88650 -18.52996 -81.27048 -76.88250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9907992 -16.0514756 -18.6949212 2.0439817 -1.3621261 4.4166686
in kB -13.0376823 -10.4685179 -12.1925312 1.3330524 -0.8883570 2.8804812
external PRESSURE = -11.8995771 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.113E+02 0.392E+01 0.597E+02 0.307E-12 -.320E-12 0.313E-12 -.112E+02 -.392E+01 -.595E+02 -.592E-01 -.190E-01 -.643E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61883 5.97743 11.94653 0.004325 -0.005468 0.005043
0.30617 6.68270 12.55283 0.006036 -0.007105 0.006994
0.39712 7.95363 11.96716 0.009270 0.008353 0.003571
12.79257 8.06265 10.93020 0.003574 0.008918 0.000806
1.31924 8.89939 12.40212 -0.004547 -0.005499 -0.004516
2.12306 8.49118 13.46033 0.001614 -0.003175 -0.000456
2.04192 7.21269 0.49306 0.003389 0.001860 -0.002542
1.13836 6.25675 0.04481 -0.001612 0.000895 0.000109
2.88267 7.19031 1.71731 -0.002730 -0.006546 0.002530
3.01438 9.32566 0.76359 -0.001497 -0.001882 0.001356
3.64586 9.09211 3.13831 -0.000700 0.001199 -0.001111
4.58796 10.10985 3.27751 -0.011985 -0.004887 0.009230
4.68059 10.82112 4.47567 -0.002042 -0.008797 -0.003535
3.82600 10.49244 5.52642 0.004781 0.001756 -0.003328
2.88758 9.46060 5.39406 0.009912 0.006100 -0.001183
2.79695 8.76144 4.20431 0.011002 0.011961 0.006729
4.47879 12.28752 7.05403 0.007964 0.011246 -0.001630
5.86715 12.38867 7.09034 0.010032 -0.001880 0.005409
6.44717 0.04246 7.67559 -0.004026 -0.003685 0.000787
5.63469 1.04533 8.20609 -0.002649 -0.000855 -0.003202
4.24246 0.95245 8.12580 -0.002197 -0.007826 -0.005311
3.66971 13.30586 7.54545 -0.003952 0.002591 0.010486
7.16735 2.06077 9.92677 -0.001587 0.006635 0.003041
7.29373 3.43423 10.48737 0.000174 -0.004113 -0.003564
6.35341 4.25365 9.85506 0.000049 0.007488 0.000516
5.67354 3.45622 8.81277 0.002782 0.003671 0.000315
6.16213 5.59073 10.18874 -0.000689 -0.004101 0.000368
7.02930 6.07273 11.16055 0.005263 -0.001427 0.000648
7.99228 5.26164 11.76645 -0.000241 0.008715 0.004869
8.14798 3.91141 11.47512 -0.004148 0.003414 0.001562
8.84995 6.11600 12.61524 0.001340 0.005329 0.001453
7.23299 7.46842 11.62990 0.006604 0.008045 0.001284
9.28470 8.57117 12.60294 0.002478 0.012187 -0.000181
10.26376 8.51616 0.06308 0.001163 -0.000445 -0.003376
11.25625 9.48628 0.10958 0.002764 -0.003620 0.002165
11.25070 10.53535 12.73141 -0.005199 -0.002000 0.001707
10.23759 10.63547 11.77788 0.009625 0.003050 -0.002235
9.25722 9.65164 11.70646 -0.004228 -0.007344 -0.002514
12.59739 11.97484 0.46015 0.003178 -0.004717 -0.000250
0.46415 12.10269 0.84437 -0.006909 0.009450 0.006548
0.77533 12.50133 2.15055 -0.016257 -0.006947 -0.020523
13.20980 12.80486 3.03479 0.010457 -0.005542 0.008432
11.87844 12.78378 2.59676 0.004275 0.000055 -0.011875
11.56692 12.35539 1.32230 0.004544 0.001324 -0.006804
12.54431 12.32549 5.32599 0.000654 0.001716 0.003756
12.60060 13.03696 6.60827 -0.000862 -0.009415 -0.004479
0.19100 0.47797 6.54717 0.005503 0.004097 0.002731
0.67801 0.52927 5.12421 -0.002356 0.001165 0.001599
0.61404 1.16190 7.68393 0.002983 -0.006016 -0.009226
13.31246 0.96074 8.83115 0.001762 -0.002986 -0.003992
12.14399 0.20463 8.80337 -0.011474 0.002487 0.008277
11.77495 12.89808 7.71222 0.001647 -0.003577 -0.007356
11.44724 0.31249 10.09711 -0.005518 -0.000868 0.000069
0.04358 1.48486 10.24551 -0.004968 0.009348 0.008583
11.91146 1.47440 12.25752 0.013873 0.003901 -0.004236
10.56048 1.49169 12.65192 0.011101 0.005045 0.003298
10.19344 1.94087 0.38178 0.012588 -0.004987 0.007986
11.16441 2.40390 1.27183 -0.004777 -0.004419 -0.009082
12.51088 2.36206 0.90158 -0.004737 -0.004321 0.005449
12.88593 1.88875 13.18519 -0.011539 0.003044 0.002811
9.76994 3.39575 3.03954 -0.012051 0.002750 0.010349
8.80969 4.03710 2.24870 -0.005141 0.004443 0.005146
7.74670 4.71476 2.85364 -0.003500 0.005334 0.009967
7.63216 4.75552 4.24181 0.012207 -0.012903 -0.001122
8.58673 4.09633 5.02964 0.004239 -0.003467 0.005892
9.64377 3.41621 4.43751 -0.007140 0.007566 -0.006261
5.40238 5.37009 5.42272 0.003260 -0.006142 -0.011192
5.12523 6.50899 6.37195 -0.004074 0.006275 0.002122
6.23297 7.36532 6.36321 0.002110 -0.003382 -0.006216
7.17955 6.87804 5.33719 -0.009808 -0.004932 -0.003969
6.37585 8.44684 7.22905 -0.005520 -0.008852 -0.006293
5.30498 8.65252 8.08665 0.001581 -0.004328 -0.002339
4.15350 7.86336 8.04917 -0.008008 -0.001328 0.004788
4.03201 6.75860 7.20260 -0.002099 0.003313 -0.000959
3.15264 8.48244 8.96620 -0.002521 -0.012392 -0.002554
5.10525 9.75261 9.05900 -0.004906 0.005714 0.005221
3.04483 10.77165 10.04154 0.001665 0.003023 0.008918
1.68060 10.92708 9.77381 0.000756 0.003362 0.001791
1.01323 12.09575 10.13147 -0.005090 0.004445 0.001666
1.71903 13.17308 10.67490 0.007163 -0.002364 0.003923
3.04963 12.97395 11.05809 0.003476 0.006589 0.002614
3.70548 11.77770 10.76798 0.001630 0.001539 0.004548
1.51527 3.61622 10.06906 0.000731 0.007875 -0.035286
0.10875 3.06021 10.24563 -0.012161 -0.006620 0.012534
12.57682 3.59565 9.26927 -0.003113 0.005210 -0.011221
12.96752 4.30299 8.18331 0.007141 -0.003539 0.001356
0.90366 4.51599 7.88788 0.013113 -0.003788 0.001914
1.86860 4.15963 8.76612 -0.024904 -0.002243 -0.006123
11.08476 5.87760 7.98108 -0.002665 0.002548 0.003405
10.87323 6.99876 7.06062 -0.002427 0.002220 0.001756
11.51090 6.70621 5.84620 -0.003234 0.002504 0.003822
12.29346 5.45893 6.03385 0.004788 -0.007214 -0.005831
11.38211 7.52718 4.72871 -0.003763 0.006884 -0.002517
10.62615 8.67583 4.94171 0.001820 -0.004548 -0.004280
10.10738 9.01357 6.19357 0.001015 0.001244 -0.005895
10.19035 8.18232 7.29854 -0.000145 0.003332 -0.003199
9.32905 10.26065 6.06506 -0.002052 -0.003440 0.001487
10.09110 9.65561 3.95988 -0.000655 -0.000457 0.001344
8.61121 11.68876 4.17765 -0.005483 0.017043 -0.001913
7.82280 11.58067 3.02760 -0.004063 -0.007507 -0.004645
7.03917 12.65671 2.60766 0.001937 -0.008661 0.002918
7.04578 0.37509 3.35162 0.005721 -0.001814 0.005152
7.87701 0.49557 4.47164 -0.010270 -0.005355 -0.009705
8.65955 12.90094 4.87969 -0.001503 0.007219 -0.000126
5.59521 1.73320 1.95406 0.000413 -0.006383 -0.010111
4.41238 2.46886 2.07174 0.006245 0.006095 -0.004023
3.75484 2.87404 0.91290 0.018663 -0.009309 0.008693
4.25896 2.54005 13.19012 -0.016026 0.003463 -0.012576
5.43887 1.80150 13.09650 -0.019596 0.010649 0.002618
6.12623 1.40396 0.70458 0.006759 0.002821 0.002769
12.08266 6.86554 11.02473 -0.002993 -0.002597 0.003110
3.38437 8.50880 1.86743 -0.000842 -0.000180 0.007781
6.19300 2.15252 8.89875 0.000797 0.001166 0.003019
8.42367 7.45451 12.39968 0.000966 0.003350 -0.001393
13.38310 13.01850 4.43411 0.003232 0.003909 -0.004757
12.27139 1.05666 10.94123 0.004272 0.000439 0.011118
6.71168 5.62806 4.91166 -0.008938 0.006989 -0.002677
3.75047 9.65230 9.50043 0.003863 -0.001944 -0.000495
12.04587 5.03637 7.38463 -0.000847 -0.005891 0.003244
9.30077 10.56867 4.70093 -0.003156 0.000349 0.004829
3.79796 11.11456 6.74980 -0.004632 -0.008185 -0.006548
12.19940 4.85275 12.18856 -0.000182 0.000416 0.000826
12.54860 8.96580 10.14260 -0.000107 0.000695 -0.000712
3.07488 6.26578 2.49242 -0.001980 0.003251 -0.003181
3.32846 10.49602 0.61531 0.000796 0.001943 -0.003692
12.28138 11.47785 12.73991 0.004972 0.007254 0.010365
7.72823 1.04051 10.28730 0.000547 -0.000183 0.002902
4.83223 3.83441 8.00872 0.001238 -0.000093 -0.004034
9.76613 5.75460 13.33635 -0.001265 -0.003107 0.004313
6.53678 8.44470 11.39455 -0.005367 -0.000561 0.003952
10.91683 2.78522 2.58330 0.000150 -0.005152 -0.016995
11.92897 11.29623 5.08161 0.000510 0.003516 0.000137
1.51664 1.25782 4.62622 -0.002805 -0.005471 -0.000955
10.33714 13.31996 10.34682 0.000723 0.000945 -0.005174
2.29987 3.67010 11.02211 0.018184 -0.000655 0.028074
1.22124 0.99109 10.88832 -0.008960 -0.003001 -0.004426
4.70563 4.41965 5.13338 -0.006287 0.003646 0.001969
8.17821 7.43617 4.90374 -0.001746 0.004930 0.000718
2.01815 8.07510 9.18888 0.005169 -0.000048 -0.002986
5.91353 10.59912 9.39248 -0.003043 -0.005097 -0.000327
6.23162 1.45566 3.15098 0.012941 -0.015409 0.001717
10.53888 5.67873 9.06510 -0.001360 -0.006189 0.006625
13.03340 4.88648 5.25306 -0.006612 0.004100 0.001009
8.77474 10.88141 6.96900 0.002901 -0.001365 -0.001938
10.23241 9.66955 2.75195 0.000652 0.002341 -0.001359
1.36623 9.90340 11.98590 -0.000719 0.003175 -0.003266
1.03912 5.27354 0.50521 0.000204 -0.003893 0.008015
5.22486 10.37356 2.43564 -0.001320 0.002750 0.010600
5.39772 11.63423 4.57141 0.001910 0.004929 -0.000602
2.21154 9.24667 6.22227 -0.005235 0.004307 0.001019
2.05012 7.97609 4.09025 -0.001188 0.004397 -0.000382
6.51168 11.58470 6.74184 -0.004460 0.003883 -0.000447
7.53059 0.09945 7.77025 -0.003178 -0.004662 -0.002662
3.61836 1.73122 8.55828 0.001659 -0.002353 0.000316
2.59235 13.16142 7.53617 0.002580 0.002013 -0.001843
5.41623 6.21452 9.69908 -0.001795 0.004975 -0.007460
8.91340 3.29887 11.95102 0.003335 -0.000319 0.005954
10.26551 7.71094 0.79031 0.003762 0.014959 -0.006059
12.01316 9.44235 0.89115 0.001110 0.008381 -0.001653
10.20955 11.48017 11.09238 0.009648 0.001668 0.001053
8.47286 9.73591 10.95496 0.011272 0.002662 0.001300
1.26396 11.84097 0.15188 0.009200 -0.002495 0.004098
1.81505 12.53182 2.47727 0.007446 0.000687 -0.000670
11.07762 13.07925 3.27420 0.000670 -0.000932 -0.004911
10.52963 12.29013 0.99718 -0.002011 -0.000314 -0.001013
1.48395 1.81592 7.65584 0.003281 0.003366 -0.001258
10.90809 12.23568 7.74213 -0.005878 -0.002539 -0.005717
9.79441 1.12163 11.97255 0.000376 -0.000289 0.009951
9.14466 1.90532 0.67425 -0.010264 0.001394 0.001742
13.26796 2.67695 1.62184 0.001082 -0.003286 -0.008620
0.47410 1.84466 12.93414 -0.004068 -0.002851 0.001066
8.92651 4.07581 1.16921 0.004569 -0.003893 -0.005578
7.01952 5.24749 2.23854 0.009285 -0.007017 -0.003795
8.50734 4.14096 6.11893 0.001573 0.000190 -0.023273
10.40102 2.91392 5.04138 0.002974 0.000621 -0.004259
7.24829 9.09959 7.23935 0.001590 0.001872 -0.003081
3.14011 6.13643 7.18630 -0.008091 0.000042 -0.000955
1.10501 10.12733 9.31550 -0.009560 -0.005327 -0.002440
13.41427 12.12144 9.97361 -0.009795 0.000190 -0.004406
3.58065 0.30359 11.57440 -0.002567 -0.001662 -0.001013
4.74627 11.65643 11.05543 -0.001385 0.002922 0.004034
13.26475 3.36552 11.25950 0.006300 -0.004110 -0.007723
11.52091 3.44061 9.48602 -0.002660 -0.006251 0.007766
1.16844 4.99458 6.94465 -0.000610 -0.005365 0.000766
2.92063 4.36588 8.57361 0.007719 -0.004538 -0.003382
11.81072 7.27209 3.75922 -0.001334 -0.000735 -0.009646
9.74416 8.43132 8.26131 -0.008096 0.002615 0.010522
7.79672 10.64121 2.47535 0.004504 0.009574 0.008167
6.38968 12.54304 1.74058 0.008978 0.001745 0.012785
7.86384 1.43337 5.02355 0.005762 -0.005478 0.001758
9.28244 12.99388 5.76705 0.002087 -0.006315 -0.002794
4.04296 2.72807 3.06515 0.000599 0.001609 -0.003590
2.84108 3.46389 1.00025 -0.004704 0.001166 0.001130
5.84140 1.51777 12.12356 -0.002854 -0.005492 0.011478
7.06025 0.85029 0.61697 -0.004212 0.001668 0.002128
11.30333 6.61032 10.40965 -0.002328 -0.007250 -0.006447
3.72790 2.85908 12.29477 0.006253 -0.007592 0.016876
-----------------------------------------------------------------------------------
total drift: -0.000960 -0.016297 0.073365
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6339624224 eV
energy without entropy= -1428.6820789335 energy(sigma->0) = -1428.65000126
d Force = 0.5382553E-03[ 0.278E-03, 0.799E-03] d Energy = 0.5977790E-03-0.595E-04
d Force =-0.6827162E+00[-0.682E+00,-0.684E+00] d Ewald =-0.6827168E+00 0.694E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000598 1 .order -0.000538 -0.000799 -0.000278
(g-gl).g = 0.210E-02 g.g = 0.225E-02 gl.gl = 0.243E-02
g(Force) = 0.225E-02 g(Stress)= 0.000E+00 ortho = 0.337E-03
gamma = 0.86531
trial = 0.31397
opt step = 0.40305 (harmonic = 0.48148) maximal distance =0.00221391
next E = -1428.634003 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5713446E-04 (-0.2456005E-02)
number of electron 692.0000031 magnetization
augmentation part 29.5105783 magnetization
free energy = -0.142863401922E+04 energy without entropy= -0.142868218862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4261445E-04 (-0.5199900E-04)
number of electron 692.0000031 magnetization
augmentation part 29.5106307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
0.9754
free energy = -0.142863406184E+04 energy without entropy= -0.142868222851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2541899E-05 (-0.1070616E-05)
number of electron 692.0000031 magnetization
augmentation part 29.5106307 magnetization
free energy = -0.142863405930E+04 energy without entropy= -0.142868224823E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1545 2 -55.2482 3 -55.2663 4 -57.1742 5 -55.1135
6 -55.3177 7 -55.3332 8 -55.2171 9 -57.2573 10 -57.2790
11 -55.3706 12 -54.4532 13 -54.3345 14 -55.8849 15 -54.3866
16 -54.5034 17 -55.6902 18 -54.2676 19 -54.3689 20 -55.4070
21 -54.4228 22 -54.2602 23 -57.4283 24 -55.5374 25 -55.5327
26 -57.4692 27 -55.4358 28 -55.5415 29 -55.5087 30 -55.3563
31 -57.4036 32 -57.4482 33 -55.3193 34 -54.1306 35 -54.0804
36 -55.4447 37 -53.8918 38 -54.1508 39 -55.5841 40 -54.1514
41 -54.3222 42 -55.2679 43 -54.2818 44 -54.1405 45 -57.3203
46 -55.3459 47 -55.4249 48 -57.3104 49 -55.2917 50 -55.4962
51 -55.2668 52 -55.2125 53 -56.9544 54 -57.5112 55 -55.3801
56 -54.2125 57 -54.3030 58 -55.7109 59 -54.1843 60 -54.2830
61 -55.9907 62 -54.4001 63 -54.5709 64 -55.4112 65 -54.6721
66 -54.5141 67 -57.2300 68 -55.4010 69 -55.4001 70 -57.2899
71 -55.2412 72 -55.3428 73 -55.3936 74 -55.3226 75 -57.3314
76 -57.1743 77 -55.3172 78 -54.1830 79 -54.2384 80 -55.7616
81 -54.1484 82 -54.1959 83 -56.4678 84 -55.0544 85 -55.0419
86 -56.0594 87 -55.1945 88 -54.6341 89 -57.8857 90 -55.6132
91 -55.6196 92 -57.7338 93 -55.4260 94 -55.4553 95 -55.4369
96 -55.4147 97 -57.3615 98 -57.3074 99 -55.4599 100 -54.5545
101 -54.4407 102 -55.8774 103 -54.3241 104 -54.5306 105 -55.4739
106 -53.8019 107 -53.8650 108 -53.6590 109 -53.9874 110 -54.0603
111 -70.2764 112 -70.6362 113 -70.9084 114 -70.8751 115 -70.7005
116 -70.5768 117 -70.6066 118 -70.7013 119 -71.2060 120 -70.8102
121 -77.2745 122 -75.8447 123 -75.8183 124 -75.9585 125 -76.0149
126 -76.8719 127 -76.1033 128 -76.1897 129 -76.1430 130 -76.1518
131 -77.3048 132 -76.0995 133 -75.9459 134 -75.5357 135 -75.7696
136 -77.1986 137 -75.8605 138 -76.0251 139 -76.0139 140 -75.8838
141 -77.1469 142 -76.7059 143 -76.4570 144 -76.0755 145 -75.9985
146 -37.9667 147 -38.1306 148 -37.6347 149 -37.6451 150 -37.7706
151 -37.7812 152 -37.4799 153 -37.5226 154 -37.7639 155 -37.6612
156 -38.4127 157 -38.2224 158 -37.2831 159 -37.4108 160 -36.9739
161 -37.2903 162 -37.3403 163 -37.4361 164 -37.5843 165 -37.4510
166 -38.3006 167 -38.1310 168 -37.2444 169 -37.7295 170 -37.4163
171 -37.4456 172 -37.6392 173 -37.7287 174 -38.0314 175 -37.8636
176 -38.1855 177 -38.2723 178 -37.2815 179 -37.6896 180 -37.3831
181 -37.2093 182 -37.8931 183 -38.1212 184 -38.1984 185 -37.7556
186 -38.3405 187 -38.3766 188 -37.7071 189 -37.7500 190 -37.6048
191 -37.8204 192 -36.8935 193 -37.0631 194 -37.3342 195 -37.5833
196 -39.8482 197 -36.8046
E-fermi : -0.4004 XC(G=0): -7.3462 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9998 2.00000
2 -22.6786 2.00000
3 -22.6695 2.00000
4 -22.6273 2.00000
5 -22.6124 2.00000
6 -22.5751 2.00000
7 -22.5679 2.00000
8 -22.5411 2.00000
9 -22.4739 2.00000
10 -22.4479 2.00000
11 -22.4113 2.00000
12 -22.4034 2.00000
13 -22.3511 2.00000
14 -22.2887 2.00000
15 -22.2282 2.00000
16 -22.1027 2.00000
17 -22.0840 2.00000
18 -21.9859 2.00000
19 -21.9341 2.00000
20 -21.9069 2.00000
21 -21.8798 2.00000
22 -21.8663 2.00000
23 -21.7987 2.00000
24 -21.7423 2.00000
25 -21.5106 2.00000
26 -20.2905 2.00000
27 -19.9555 2.00000
28 -19.8892 2.00000
29 -19.8804 2.00000
30 -19.7765 2.00000
31 -19.7444 2.00000
32 -19.7363 2.00000
33 -19.6997 2.00000
34 -19.6558 2.00000
35 -19.3887 2.00000
36 -18.1728 2.00000
37 -18.1055 2.00000
38 -17.9788 2.00000
39 -17.9357 2.00000
40 -17.7599 2.00000
41 -17.2884 2.00000
42 -17.1339 2.00000
43 -17.1184 2.00000
44 -16.9785 2.00000
45 -16.9072 2.00000
46 -16.8496 2.00000
47 -16.7682 2.00000
48 -16.6889 2.00000
49 -16.5918 2.00000
50 -16.4057 2.00000
51 -16.0276 2.00000
52 -15.9573 2.00000
53 -15.8627 2.00000
54 -15.7557 2.00000
55 -15.6298 2.00000
56 -15.3682 2.00000
57 -15.2820 2.00000
58 -15.2555 2.00000
59 -15.0731 2.00000
60 -15.0149 2.00000
61 -14.9966 2.00000
62 -14.7867 2.00000
63 -14.7565 2.00000
64 -14.7265 2.00000
65 -14.4262 2.00000
66 -14.3380 2.00000
67 -14.2891 2.00000
68 -14.2278 2.00000
69 -14.1980 2.00000
70 -14.1792 2.00000
71 -14.0916 2.00000
72 -14.0275 2.00000
73 -13.9909 2.00000
74 -13.9749 2.00000
75 -13.9286 2.00000
76 -13.8684 2.00000
77 -13.7143 2.00000
78 -13.6490 2.00000
79 -13.4929 2.00000
80 -13.3859 2.00000
81 -13.0476 2.00000
82 -12.9249 2.00000
83 -12.8931 2.00000
84 -12.7893 2.00000
85 -12.6645 2.00000
86 -12.5731 2.00000
87 -12.5551 2.00000
88 -12.5092 2.00000
89 -12.4503 2.00000
90 -12.2896 2.00000
91 -12.1767 2.00000
92 -12.0078 2.00000
93 -11.9705 2.00000
94 -11.7519 2.00000
95 -11.7078 2.00000
96 -11.6246 2.00000
97 -11.4698 2.00000
98 -11.4555 2.00000
99 -11.3272 2.00000
100 -11.2097 2.00000
101 -11.1699 2.00000
102 -11.0729 2.00000
103 -11.0453 2.00000
104 -10.9972 2.00000
105 -10.9837 2.00000
106 -10.8997 2.00000
107 -10.8360 2.00000
108 -10.6940 2.00000
109 -10.6574 2.00000
110 -10.5727 2.00000
111 -10.5512 2.00000
112 -10.5323 2.00000
113 -10.4232 2.00000
114 -10.3805 2.00000
115 -10.3428 2.00000
116 -10.2738 2.00000
117 -10.2686 2.00000
118 -10.2062 2.00000
119 -10.1864 2.00000
120 -10.1128 2.00000
121 -10.0566 2.00000
122 -10.0072 2.00000
123 -9.9211 2.00000
124 -9.8005 2.00000
125 -9.7121 2.00000
126 -9.5765 2.00000
127 -9.4762 2.00000
128 -9.4182 2.00000
129 -9.3277 2.00000
130 -9.2169 2.00000
131 -9.1761 2.00000
132 -9.1168 2.00000
133 -9.1022 2.00000
134 -9.0452 2.00000
135 -8.9524 2.00000
136 -8.8623 2.00000
137 -8.8178 2.00000
138 -8.8018 2.00000
139 -8.7865 2.00000
140 -8.7128 2.00000
141 -8.7044 2.00000
142 -8.4661 2.00000
143 -8.4017 2.00000
144 -8.3552 2.00000
145 -8.2842 2.00000
146 -8.1455 2.00000
147 -8.1087 2.00000
148 -8.0788 2.00000
149 -8.0177 2.00000
150 -7.9046 2.00000
151 -7.8688 2.00000
152 -7.8507 2.00000
153 -7.8019 2.00000
154 -7.7833 2.00000
155 -7.7145 2.00000
156 -7.6741 2.00000
157 -7.6277 2.00000
158 -7.5761 2.00000
159 -7.5322 2.00000
160 -7.4283 2.00000
161 -7.3962 2.00000
162 -7.3459 2.00000
163 -7.3017 2.00000
164 -7.2173 2.00000
165 -7.1926 2.00000
166 -7.1579 2.00000
167 -7.1445 2.00000
168 -7.1222 2.00000
169 -7.1195 2.00000
170 -7.1047 2.00000
171 -7.0533 2.00000
172 -7.0317 2.00000
173 -7.0185 2.00000
174 -7.0039 2.00000
175 -6.9647 2.00000
176 -6.9363 2.00000
177 -6.9127 2.00000
178 -6.8901 2.00000
179 -6.8546 2.00000
180 -6.8244 2.00000
181 -6.8167 2.00000
182 -6.7999 2.00000
183 -6.7486 2.00000
184 -6.7431 2.00000
185 -6.6920 2.00000
186 -6.6842 2.00000
187 -6.6629 2.00000
188 -6.6361 2.00000
189 -6.5899 2.00000
190 -6.5685 2.00000
191 -6.5237 2.00000
192 -6.4822 2.00000
193 -6.4624 2.00000
194 -6.4395 2.00000
195 -6.3975 2.00000
196 -6.3863 2.00000
197 -6.3789 2.00000
198 -6.3604 2.00000
199 -6.3382 2.00000
200 -6.2959 2.00000
201 -6.2721 2.00000
202 -6.2258 2.00000
203 -6.1947 2.00000
204 -6.1788 2.00000
205 -6.1458 2.00000
206 -6.1242 2.00000
207 -6.1078 2.00000
208 -6.1043 2.00000
209 -6.0540 2.00000
210 -6.0240 2.00000
211 -6.0045 2.00000
212 -5.9960 2.00000
213 -5.9533 2.00000
214 -5.9438 2.00000
215 -5.9195 2.00000
216 -5.9088 2.00000
217 -5.8911 2.00000
218 -5.8700 2.00000
219 -5.8525 2.00000
220 -5.8297 2.00000
221 -5.7990 2.00000
222 -5.7715 2.00000
223 -5.7539 2.00000
224 -5.7119 2.00000
225 -5.6872 2.00000
226 -5.6826 2.00000
227 -5.6383 2.00000
228 -5.6212 2.00000
229 -5.5788 2.00000
230 -5.5500 2.00000
231 -5.5334 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3821.47367 117.18917 -2855.17025 -153.77537 2272.31671 1162.29736
Hartree 6020.93499 9693.39768 6585.06563 -291.98044 1163.92585 231.66838
E(xc) -2772.77307 -2774.50500 -2771.90562 1.05940 5.79189 4.97916
Local -10834.31807-18533.48890-12412.89911 473.93466 -3364.61979 -1312.53648
n-local -1259.68416 -1258.79212 -1258.30379 -8.26750 0.22521 -5.28748
augment 137.11043 139.33692 140.84453 -0.38137 2.26526 0.20327
Kinetic 11614.40760 11705.01145 11657.89553 -18.54190 -81.26052 -76.90899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9815712 -16.0364214 -18.6586882 2.0474758 -1.3553948 4.4152230
in kB -13.0316639 -10.4586998 -12.1689006 1.3353312 -0.8839670 2.8795384
external PRESSURE = -11.8864214 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.335E+02 -.271E+02 0.656E+02 0.350E+02 0.296E+02 -.707E+02 -.148E+01 -.249E+01 0.516E+01 -.184E-03 0.361E-03 0.335E-05
-.410E+02 -.182E+02 0.151E+02 0.467E+02 0.192E+02 -.162E+02 -.576E+01 -.106E+01 0.106E+01 0.101E-03 0.389E-03 0.484E-03
-.405E+02 0.219E+02 0.639E+02 0.428E+02 -.233E+02 -.692E+02 -.230E+01 0.139E+01 0.526E+01 0.597E-04 0.356E-03 -.166E-03
0.239E+02 -.182E+02 -.571E+02 -.263E+02 0.196E+02 0.623E+02 0.238E+01 -.140E+01 -.523E+01 0.150E-05 0.635E-04 0.147E-03
0.229E+02 0.500E+02 0.554E+02 -.229E+02 -.550E+02 -.584E+02 0.782E-01 0.504E+01 0.299E+01 0.159E-03 0.961E-04 -.373E-03
0.377E+02 0.218E+02 0.618E+02 -.412E+02 -.224E+02 -.665E+02 0.349E+01 0.621E+00 0.465E+01 0.129E-03 -.400E-03 -.359E-04
-.348E+00 -.463E+02 -.374E+02 0.249E+00 0.514E+02 0.404E+02 0.104E+00 -.507E+01 -.293E+01 0.375E-04 0.289E-05 0.986E-04
-.273E+02 -.342E+02 -.468E+02 0.306E+02 0.346E+02 0.516E+02 -.330E+01 -.486E+00 -.481E+01 0.220E-03 0.120E-04 -.148E-03
0.378E+02 -.162E+02 -.442E+02 -.398E+02 0.176E+02 0.496E+02 0.199E+01 -.142E+01 -.536E+01 -.675E-03 -.182E-03 0.475E-04
0.442E+02 -.298E+02 -.176E+02 -.491E+02 0.329E+02 0.181E+02 0.480E+01 -.313E+01 -.488E+00 -.312E-03 -.114E-05 -.452E-03
-.134E+02 0.261E+02 0.251E+02 0.156E+02 -.276E+02 -.302E+02 -.213E+01 0.154E+01 0.510E+01 0.370E-03 0.359E-03 -.289E-04
-.395E+02 0.365E+02 0.212E+02 0.444E+02 -.395E+02 -.217E+02 -.493E+01 0.294E+01 0.528E+00 0.330E-03 -.616E-04 -.484E-04
0.553E+02 0.303E+01 0.316E+02 -.609E+02 -.490E+01 -.360E+02 0.555E+01 0.186E+01 0.435E+01 0.109E-03 0.478E-03 0.132E-03
0.104E+02 -.183E+02 0.165E+02 -.133E+02 0.200E+02 -.214E+02 0.296E+01 -.179E+01 0.484E+01 0.227E-03 0.149E-03 -.325E-03
-----------------------------------------------------------------------------------------------
0.112E+02 0.391E+01 0.596E+02 0.135E-11 -.129E-11 -.497E-13 -.113E+02 -.393E+01 -.595E+02 0.165E-01 0.354E-02 0.323E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61888 5.97733 11.94664 0.005310 -0.008167 0.007423
0.30621 6.68265 12.55304 0.005009 -0.007609 0.006892
0.39720 7.95354 11.96732 0.008148 0.009116 0.002204
12.79265 8.06256 10.93027 0.003450 0.008340 0.000635
1.31931 8.89935 12.40216 -0.003757 -0.008831 -0.002413
2.12314 8.49118 13.46040 0.001040 -0.002827 -0.000246
2.04196 7.21274 0.49323 0.001310 0.000202 -0.002688
1.13839 6.25672 0.04505 -0.001600 0.005222 -0.000205
2.88260 7.19042 1.71754 -0.003125 -0.004598 0.001103
3.01440 9.32572 0.76367 -0.001696 -0.005290 0.000717
3.64576 9.09223 3.13834 -0.000496 0.002988 0.003705
4.58795 10.10994 3.27763 -0.012201 -0.004409 0.009143
4.68069 10.82129 4.47576 -0.006079 -0.011960 -0.001003
3.82601 10.49262 5.52660 0.004839 -0.000157 -0.008727
2.88747 9.46079 5.39420 0.013174 0.008020 -0.006071
2.79683 8.76158 4.20439 0.011959 0.015967 0.008004
4.47886 12.28767 7.05407 0.007228 0.011407 0.000085
5.86717 12.38877 7.09048 0.012277 -0.002689 0.004452
6.44725 0.04257 7.67566 -0.003020 -0.005164 0.001660
5.63474 1.04536 8.20619 -0.001406 0.002463 -0.002389
4.24254 0.95262 8.12588 -0.002476 -0.010899 -0.005460
3.66982 13.30597 7.54558 -0.004935 0.003725 0.010426
7.16725 2.06079 9.92704 -0.002948 0.008821 0.002812
7.29379 3.43434 10.48754 -0.002585 -0.006452 -0.005417
6.35360 4.25376 9.85502 0.000450 0.009006 0.000442
5.67369 3.45636 8.81272 0.005249 0.001799 0.000462
6.16239 5.59089 10.18860 -0.000453 -0.004620 -0.002180
7.02945 6.07289 11.16046 0.007903 -0.001957 0.000793
7.99229 5.26175 11.76651 0.001001 0.008255 0.005539
8.14791 3.91147 11.47530 -0.004019 0.005569 0.003558
8.85003 6.11613 12.61529 -0.000368 0.006770 0.000673
7.23319 7.46855 11.62971 0.008974 0.007790 0.000666
9.28486 8.57131 12.60284 0.002445 0.011521 -0.000879
10.26380 8.51635 0.06307 0.000552 -0.000913 -0.002818
11.25631 9.48640 0.10954 0.006962 -0.001924 0.006569
11.25096 10.53543 12.73134 -0.005252 -0.002438 -0.000345
10.23791 10.63541 11.77767 0.013180 0.006698 -0.005152
9.25750 9.65171 11.70626 -0.002678 -0.008510 -0.002873
12.59770 11.97483 0.46009 -0.001497 -0.003833 -0.001873
0.46436 12.10269 0.84434 -0.002121 0.009483 0.007791
0.77551 12.50129 2.15052 -0.012870 -0.006395 -0.019538
13.20999 12.80487 3.03473 0.008658 -0.005325 0.008970
11.87860 12.78382 2.59666 0.004501 0.000064 -0.015231
11.56712 12.35547 1.32209 0.009192 0.003289 -0.001153
12.54428 12.32546 5.32591 0.000258 0.002234 0.005098
12.60057 13.03695 6.60821 -0.001698 -0.010605 -0.004764
0.19101 0.47789 6.54713 0.005419 0.004280 0.004863
0.67804 0.52919 5.12420 -0.000988 0.001890 0.003312
0.61402 1.16176 7.68397 0.004101 -0.006781 -0.010618
13.31244 0.96063 8.83115 0.000491 -0.003197 -0.003306
12.14390 0.20462 8.80335 -0.012374 0.000762 0.005416
11.77489 12.89805 7.71213 0.003920 -0.000214 -0.005531
11.44711 0.31254 10.09704 -0.007562 -0.001642 -0.002119
0.04352 1.48476 10.24551 -0.005000 0.009287 0.006473
11.91136 1.47440 12.25751 0.015539 0.003991 -0.006775
10.56040 1.49183 12.65193 0.008438 0.003596 0.000171
10.19333 1.94098 0.38177 0.014461 -0.003676 0.006710
11.16437 2.40400 1.27175 -0.006485 -0.003788 -0.005516
12.51082 2.36205 0.90157 -0.004594 -0.004591 0.003080
12.88588 1.88877 13.18520 -0.012163 0.001778 0.000924
9.76985 3.39583 3.03947 -0.010229 0.001289 0.010306
8.80958 4.03706 2.24864 -0.007543 0.005266 0.003196
7.74649 4.71468 2.85351 -0.004891 0.005265 0.007022
7.63195 4.75547 4.24164 0.009950 -0.011190 0.000260
8.58658 4.09638 5.02947 0.004266 -0.003618 0.007700
9.64368 3.41632 4.43740 -0.007495 0.007866 -0.004344
5.40217 5.37007 5.42258 0.004036 -0.003488 -0.012523
5.12501 6.50894 6.37179 -0.006213 0.007865 0.002333
6.23271 7.36531 6.36307 0.004263 -0.003315 -0.008722
7.17939 6.87800 5.33709 -0.012297 -0.004662 -0.003691
6.37576 8.44681 7.22889 -0.011325 -0.010312 -0.005695
5.30484 8.65242 8.08650 0.002575 -0.002554 -0.002588
4.15336 7.86328 8.04902 -0.009581 -0.000314 0.005516
4.03179 6.75854 7.20250 -0.000191 0.003328 -0.003036
3.15251 8.48232 8.96609 -0.004750 -0.011464 -0.001154
5.10511 9.75255 9.05887 -0.007069 0.004969 0.003858
3.04466 10.77152 10.04148 0.001747 0.003165 0.009043
1.68045 10.92698 9.77375 0.000206 0.003199 0.002106
1.01309 12.09564 10.13146 -0.005799 0.003497 0.001635
1.71888 13.17294 10.67488 0.007380 -0.004557 0.004325
3.04950 12.97378 11.05805 0.001402 0.005647 0.002209
3.70536 11.77756 10.76791 -0.001778 0.000778 0.003933
1.51539 3.61591 10.06882 0.002355 0.007028 -0.034868
0.10881 3.06014 10.24566 -0.009070 -0.009623 0.006777
12.57685 3.59560 9.26936 -0.000638 0.007676 -0.012865
12.96739 4.30298 8.18333 0.015626 -0.005645 0.001597
0.90377 4.51586 7.88767 0.004360 -0.009428 0.009040
1.86867 4.15932 8.76589 -0.027474 -0.004471 -0.009399
11.08482 5.87752 7.98122 -0.006323 0.006172 0.002291
10.87319 6.99866 7.06073 -0.002446 0.003966 0.002420
11.51089 6.70611 5.84631 -0.005028 0.002844 0.005140
12.29335 5.45883 6.03394 0.005972 -0.008377 -0.009714
11.38205 7.52704 4.72886 -0.006120 0.010070 -0.003163
10.62606 8.67576 4.94181 0.003254 -0.006088 -0.005686
10.10740 9.01354 6.19368 0.000661 0.001511 -0.006939
10.19035 8.18228 7.29864 0.001568 0.001321 -0.005667
9.32910 10.26062 6.06510 -0.005297 -0.001271 0.007084
10.09101 9.65560 3.95990 -0.000276 -0.003587 0.007111
8.61120 11.68883 4.17776 -0.004086 0.012323 -0.001651
7.82286 11.58063 3.02771 -0.004642 -0.004421 -0.002379
7.03929 12.65676 2.60777 0.000991 -0.009822 0.000459
7.04596 0.37513 3.35166 0.004338 -0.001658 0.003388
7.87714 0.49551 4.47166 -0.011182 0.001303 -0.008265
8.65962 12.90097 4.87979 -0.001670 0.004478 -0.001053
5.59529 1.73321 1.95415 -0.000628 -0.004793 -0.014486
4.41257 2.46896 2.07183 0.005850 0.006485 -0.002219
3.75478 2.87414 0.91313 0.020272 -0.009779 0.006753
4.25874 2.54005 13.19034 -0.013452 -0.000219 -0.014721
5.43869 1.80130 13.09657 -0.026016 0.013902 0.005122
6.12615 1.40390 0.70461 0.007984 0.001198 0.002911
12.08275 6.86534 11.02485 -0.001925 -0.000554 0.002325
3.38428 8.50889 1.86758 -0.001185 0.001378 0.007304
6.19307 2.15260 8.89880 0.001949 0.001453 0.004691
8.42379 7.45466 12.39959 0.002084 0.003448 -0.001761
13.38312 13.01850 4.43413 0.003827 0.002690 -0.008503
12.27124 1.05666 10.94105 0.003632 0.003164 0.018733
6.71143 5.62813 4.91145 -0.009889 0.003720 -0.004990
3.75028 9.65222 9.50034 0.003502 -0.004638 -0.002046
12.04576 5.03633 7.38473 0.001384 -0.008715 0.003622
9.30070 10.56858 4.70100 -0.004777 0.003339 0.006310
3.79801 11.11471 6.74989 -0.004082 -0.006504 -0.004520
12.19953 4.85259 12.18868 0.002000 0.002283 0.001211
12.54865 8.96568 10.14260 0.000903 -0.001930 0.000494
3.07482 6.26595 2.49266 -0.002985 0.003285 0.000151
3.32861 10.49599 0.61524 0.002839 0.003819 -0.003951
12.28170 11.47790 12.73986 0.005619 0.005760 0.009805
7.72798 1.04051 10.28773 -0.002111 -0.001113 0.007106
4.83249 3.83455 8.00858 0.002921 0.001950 -0.006002
9.76618 5.75484 13.33645 -0.000505 -0.002782 0.005252
6.53708 8.44483 11.39420 -0.003725 0.001865 0.000256
10.91679 2.78531 2.58329 0.000400 -0.004569 -0.018361
11.92890 11.29622 5.08149 0.000415 0.004494 -0.000757
1.51675 1.25773 4.62631 -0.001534 -0.006604 -0.000608
10.33694 13.32007 10.34670 0.000303 0.002757 -0.006044
2.30016 3.66973 11.02173 0.021148 -0.004675 0.026694
1.22112 0.99090 10.88832 -0.010091 -0.003371 -0.003374
4.70545 4.41965 5.13322 -0.008728 0.003244 0.000061
8.17811 7.43604 4.90372 -0.000497 0.005069 0.000042
2.01800 8.07494 9.18879 0.006548 -0.000510 -0.004762
5.91335 10.59912 9.39223 -0.003750 -0.003297 -0.002204
6.23181 1.45580 3.15089 0.017151 -0.016077 0.006365
10.53890 5.67875 9.06523 -0.000380 -0.006475 0.008146
13.03321 4.88642 5.25298 -0.009261 0.003206 0.003047
8.77476 10.88137 6.96917 0.005798 -0.003789 -0.005317
10.23227 9.66952 2.75203 -0.000145 0.002151 -0.004280
1.36631 9.90324 11.98591 -0.000566 0.006007 -0.004424
1.03914 5.27365 0.50545 -0.000062 -0.007081 0.009871
5.22488 10.37364 2.43578 -0.001272 0.002634 0.010472
5.39785 11.63431 4.57153 0.002719 0.005779 -0.000659
2.21144 9.24693 6.22229 -0.007485 0.003751 0.003971
2.04992 7.97634 4.09033 -0.001909 0.003687 -0.000360
6.51169 11.58479 6.74193 -0.004683 0.004257 0.000091
7.53072 0.09946 7.77039 -0.004931 -0.004388 -0.002673
3.61843 1.73129 8.55843 0.001546 -0.001480 0.000719
2.59246 13.16155 7.53628 0.002580 0.001931 -0.001615
5.41663 6.21472 9.69879 -0.001660 0.005092 -0.007566
8.91323 3.29896 11.95134 0.003916 -0.001049 0.006518
10.26545 7.71121 0.79040 0.003765 0.015347 -0.006258
12.01319 9.44258 0.89127 -0.000752 0.008059 -0.003413
10.21004 11.48011 11.09207 0.009495 -0.000084 0.001863
8.47329 9.73592 10.95464 0.010855 0.002786 0.000701
1.26429 11.84094 0.15198 0.008730 -0.002413 0.004009
1.81525 12.53179 2.47733 0.005738 0.000506 -0.001429
11.07773 13.07937 3.27405 0.001097 -0.000890 -0.004971
10.52992 12.29029 0.99702 -0.005191 -0.000512 -0.002746
1.48397 1.81569 7.65592 0.004075 0.003910 -0.001104
10.90808 12.23575 7.74202 -0.008292 -0.004427 -0.005646
9.79429 1.12177 11.97250 0.001895 0.000641 0.011510
9.14459 1.90545 0.67414 -0.011808 0.001646 0.002703
13.26794 2.67686 1.62171 0.002240 -0.002430 -0.006454
0.47405 1.84462 12.93411 -0.004294 -0.002702 0.001559
8.92639 4.07575 1.16912 0.004556 -0.003960 -0.004818
7.01925 5.24740 2.23831 0.011129 -0.008627 -0.002056
8.50718 4.14111 6.11878 0.001617 0.000066 -0.023765
10.40096 2.91410 5.04135 0.002449 0.001119 -0.004920
7.24812 9.09951 7.23920 0.003908 0.003483 -0.003241
3.13995 6.13636 7.18625 -0.009356 -0.000499 -0.000889
1.10486 10.12724 9.31543 -0.009481 -0.005266 -0.002193
13.41412 12.12131 9.97363 -0.009493 0.000194 -0.004243
3.58050 0.30336 11.57436 -0.001864 -0.000436 -0.000127
4.74609 11.65625 11.05531 0.000926 0.002784 0.004903
13.26507 3.36539 11.25939 0.004496 -0.002300 -0.002259
11.52105 3.44065 9.48624 -0.006247 -0.006809 0.008651
1.16828 4.99429 6.94451 0.002013 -0.002704 -0.004406
2.92059 4.36552 8.57321 0.011094 -0.004861 -0.003335
11.81058 7.27202 3.75936 -0.000574 -0.001502 -0.010744
9.74418 8.43132 8.26129 -0.009351 0.003235 0.013976
7.79669 10.64116 2.47550 0.004787 0.009183 0.008298
6.38979 12.54308 1.74063 0.010104 0.002162 0.014453
7.86398 1.43339 5.02356 0.005921 -0.007375 0.000854
9.28239 12.99382 5.76719 0.002978 -0.005940 -0.001636
4.04325 2.72828 3.06521 0.000786 0.001742 -0.002304
2.84101 3.46399 1.00053 -0.003928 0.000970 0.001720
5.84099 1.51750 12.12361 -0.002277 -0.006105 0.010378
7.06020 0.85020 0.61685 -0.005669 0.002299 0.002817
11.30345 6.61013 10.40972 -0.002463 -0.007670 -0.006148
3.72753 2.85892 12.29499 0.006804 -0.007854 0.018045
-----------------------------------------------------------------------------------
total drift: -0.010348 -0.019624 0.049848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6340592971 eV
energy without entropy= -1428.6822482292 energy(sigma->0) = -1428.65012227
d Force = 0.8123756E-04[ 0.836E-04, 0.788E-04] d Energy = 0.9687467E-04-0.156E-04
d Force =-0.1933973E+00[-0.193E+00,-0.193E+00] d Ewald =-0.1933974E+00 0.795E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4621688E-04 (-0.9621630E-02)
number of electron 692.0000029 magnetization
augmentation part 29.5107391 magnetization
free energy = -0.142863401562E+04 energy without entropy= -0.142868222602E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1549433E-03 (-0.1953357E-03)
number of electron 692.0000029 magnetization
augmentation part 29.5108485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
0.9977
free energy = -0.142863417057E+04 energy without entropy= -0.142868242752E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.1081306E-04 (-0.4618514E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5108334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
0.9761 2.1071
free energy = -0.142863415975E+04 energy without entropy= -0.142868243430E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2794113E-06 (-0.2413872E-05)
number of electron 692.0000029 magnetization
augmentation part 29.5108334 magnetization
free energy = -0.142863416003E+04 energy without entropy= -0.142868244389E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1541 2 -55.2480 3 -55.2663 4 -57.1754 5 -55.1133
6 -55.3175 7 -55.3332 8 -55.2166 9 -57.2569 10 -57.2789
11 -55.3702 12 -54.4531 13 -54.3343 14 -55.8849 15 -54.3861
16 -54.5033 17 -55.6897 18 -54.2673 19 -54.3688 20 -55.4066
21 -54.4224 22 -54.2600 23 -57.4282 24 -55.5370 25 -55.5324
26 -57.4691 27 -55.4355 28 -55.5412 29 -55.5088 30 -55.3558
31 -57.4037 32 -57.4477 33 -55.3199 34 -54.1310 35 -54.0811
36 -55.4455 37 -53.8923 38 -54.1510 39 -55.5850 40 -54.1516
41 -54.3227 42 -55.2689 43 -54.2830 44 -54.1416 45 -57.3208
46 -55.3456 47 -55.4246 48 -57.3103 49 -55.2914 50 -55.4958
51 -55.2665 52 -55.2120 53 -56.9540 54 -57.5115 55 -55.3807
56 -54.2127 57 -54.3031 58 -55.7110 59 -54.1845 60 -54.2838
61 -55.9902 62 -54.3999 63 -54.5707 64 -55.4109 65 -54.6723
66 -54.5144 67 -57.2291 68 -55.4004 69 -55.3997 70 -57.2893
71 -55.2410 72 -55.3426 73 -55.3930 74 -55.3216 75 -57.3307
76 -57.1744 77 -55.3162 78 -54.1818 79 -54.2373 80 -55.7610
81 -54.1478 82 -54.1953 83 -56.4683 84 -55.0542 85 -55.0420
86 -56.0599 87 -55.1945 88 -54.6340 89 -57.8855 90 -55.6131
91 -55.6194 92 -57.7345 93 -55.4261 94 -55.4554 95 -55.4366
96 -55.4143 97 -57.3616 98 -57.3083 99 -55.4604 100 -54.5553
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3822.02284 116.86116 -2853.90671 -153.33991 2272.06374 1163.19350
Hartree 6020.70986 9693.36219 6585.69534 -291.80819 1163.83588 232.12711
E(xc) -2772.78189 -2774.51362 -2771.90964 1.06042 5.79119 4.98125
Local -10833.56692-18533.17079-12414.70513 473.38314 -3364.29948 -1313.82621
n-local -1259.68093 -1258.80470 -1258.33098 -8.26926 0.22446 -5.29406
augment 137.10894 139.33870 140.84418 -0.38253 2.26554 0.20163
Kinetic 11614.41868 11705.08533 11657.90883 -18.58408 -81.23449 -76.95807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0007197 -16.0273438 -18.5897370 2.0595864 -1.3531586 4.4251499
in kB -13.0441522 -10.4527795 -12.1239317 1.3432296 -0.8825086 2.8860126
external PRESSURE = -11.8736211 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.113E+02 0.393E+01 0.596E+02 0.556E-12 -.330E-12 0.281E-12 -.113E+02 -.394E+01 -.595E+02 -.309E-01 -.116E-01 -.362E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61898 5.97715 11.94684 0.008218 -0.014728 0.012749
0.30630 6.68256 12.55345 0.003388 -0.008878 0.005254
0.39734 7.95338 11.96764 0.004821 0.010793 -0.002398
12.79280 8.06238 10.93042 0.002208 0.007069 0.000032
1.31944 8.89926 12.40225 -0.002519 -0.015162 0.001829
2.12329 8.49119 13.46056 -0.000442 -0.002767 -0.000373
2.04205 7.21285 0.49358 -0.002052 -0.003052 -0.005080
1.13846 6.25668 0.04551 0.000452 0.015429 -0.004480
2.88246 7.19064 1.71799 -0.002375 -0.003224 -0.003093
3.01445 9.32584 0.76384 -0.002708 -0.012497 -0.001330
3.64557 9.09246 3.13842 0.001287 0.005867 0.013850
4.58793 10.11012 3.27787 -0.013133 -0.004684 0.009045
4.68089 10.82162 4.47595 -0.015813 -0.019376 0.004570
3.82603 10.49298 5.52697 0.005513 -0.005360 -0.021074
2.88724 9.46117 5.39447 0.022706 0.011644 -0.016633
2.79658 8.76185 4.20455 0.016446 0.022873 0.011466
4.47900 12.28795 7.05416 0.005314 0.011443 0.002420
5.86722 12.38898 7.09075 0.017641 -0.004543 0.000919
6.44741 0.04279 7.67580 -0.000715 -0.008019 0.002268
5.63485 1.04542 8.20640 0.001955 0.008890 -0.001551
4.24270 0.95295 8.12604 -0.003585 -0.017220 -0.006786
3.67004 13.30619 7.54583 -0.008130 0.006306 0.009250
7.16707 2.06082 9.92757 -0.003478 0.013506 -0.000154
7.29389 3.43456 10.48787 -0.008190 -0.012733 -0.012146
6.35397 4.25398 9.85495 -0.001261 0.011412 0.001603
5.67400 3.45665 8.81264 0.008524 -0.002402 0.001586
6.16291 5.59121 10.18833 -0.003526 -0.006937 -0.004412
7.02975 6.07319 11.16027 0.009997 -0.003838 0.003718
7.99233 5.26198 11.76664 0.003070 0.007795 0.006583
8.14779 3.91159 11.47567 -0.002464 0.011038 0.006529
8.85020 6.11637 12.61538 -0.004268 0.009639 -0.001313
7.23359 7.46882 11.62934 0.011180 0.006603 0.002033
9.28517 8.57157 12.60264 0.000920 0.012580 -0.002068
10.26388 8.51673 0.06304 -0.000626 -0.004044 -0.001902
11.25643 9.48664 0.10945 0.014686 0.001869 0.012319
11.25147 10.53561 12.73121 -0.008134 -0.003328 -0.003064
10.23855 10.63529 11.77725 0.019558 0.017340 -0.004864
9.25807 9.65185 11.70585 -0.004341 -0.012741 -0.000902
12.59834 11.97482 0.45995 -0.010820 -0.002011 -0.001643
0.46479 12.10271 0.84427 0.004028 0.008779 0.009550
0.77585 12.50122 2.15048 -0.008690 -0.004907 -0.016092
13.21037 12.80489 3.03461 0.001550 -0.005350 0.012026
11.87891 12.78391 2.59648 0.005029 -0.001965 -0.021634
11.56750 12.35561 1.32168 0.019339 0.005291 0.011328
12.54421 12.32542 5.32574 -0.000082 0.002922 0.007683
12.60051 13.03694 6.60810 -0.002791 -0.013106 -0.005811
0.19103 0.47775 6.54704 0.004598 0.004874 0.008742
0.67811 0.52903 5.12420 0.000472 0.003642 0.005897
0.61397 1.16147 7.68404 0.005284 -0.006909 -0.014468
13.31242 0.96042 8.83116 -0.002510 -0.002779 -0.002408
12.14374 0.20461 8.80331 -0.012867 -0.003483 -0.001009
11.77478 12.89800 7.71196 0.009663 0.006732 -0.001304
11.44685 0.31263 10.09691 -0.011419 -0.004352 -0.006122
0.04342 1.48456 10.24553 -0.005076 0.009449 0.002476
11.91114 1.47440 12.25751 0.020040 0.004939 -0.010660
10.56023 1.49213 12.65196 0.005108 -0.001748 -0.006876
10.19312 1.94120 0.38175 0.019638 -0.003144 0.006029
11.16427 2.40419 1.27160 -0.009338 -0.004064 0.001207
12.51070 2.36203 0.90157 -0.005314 -0.005229 -0.001404
12.88577 1.88881 13.18521 -0.014259 -0.001839 -0.004998
9.76967 3.39600 3.03932 -0.005998 -0.001208 0.009807
8.80936 4.03697 2.24851 -0.010905 0.008313 -0.000874
7.74607 4.71451 2.85324 -0.005474 0.007395 0.000887
7.63154 4.75535 4.24129 0.006658 -0.005963 0.003413
8.58627 4.09650 5.02912 0.005089 -0.003558 0.011172
9.64352 3.41654 4.43718 -0.007655 0.007229 0.000914
5.40176 5.37003 5.42231 0.006459 -0.000526 -0.013349
5.12457 6.50886 6.37146 -0.008408 0.009255 0.006146
6.23218 7.36530 6.36278 0.010853 -0.005129 -0.011238
7.17905 6.87793 5.33687 -0.016480 -0.005563 -0.002295
6.37557 8.44675 7.22856 -0.021399 -0.014198 -0.002272
5.30454 8.65224 8.08619 0.006394 0.000982 -0.000950
4.15309 7.86311 8.04872 -0.011015 0.001716 0.008929
4.03136 6.75842 7.20230 0.006046 0.002371 -0.006246
3.15224 8.48208 8.96585 -0.008984 -0.010894 0.001481
5.10484 9.75243 9.05859 -0.011058 0.003042 0.002995
3.04433 10.77128 10.04135 0.002667 0.003872 0.008904
1.68016 10.92677 9.77364 -0.000262 0.003447 0.002337
1.01281 12.09541 10.13146 -0.006711 0.002860 0.000571
1.71859 13.17267 10.67486 0.010240 -0.007228 0.004098
3.04924 12.97342 11.05797 0.000186 0.005105 0.001982
3.70513 11.77729 10.76776 -0.007963 -0.001690 0.000008
1.51562 3.61529 10.06835 0.003102 0.010164 -0.033765
0.10892 3.06000 10.24571 -0.003303 -0.015017 -0.006613
12.57689 3.59549 9.26952 0.005249 0.012538 -0.017066
12.96713 4.30295 8.18337 0.033872 -0.010373 0.003675
0.90398 4.51559 7.88724 -0.016339 -0.018521 0.025795
1.86883 4.15870 8.76543 -0.036641 -0.001713 -0.013377
11.08495 5.87736 7.98150 -0.013985 0.012654 -0.000494
10.87311 6.99846 7.06094 -0.002212 0.008286 0.002405
11.51088 6.70591 5.84652 -0.008349 0.004214 0.008073
12.29315 5.45864 6.03410 0.009547 -0.009080 -0.016513
11.38193 7.52676 4.72915 -0.011243 0.018026 -0.004085
10.62588 8.67562 4.94203 0.007679 -0.009276 -0.009698
10.10742 9.01348 6.19389 -0.000296 0.002087 -0.009121
10.19035 8.18221 7.29884 0.006202 -0.003693 -0.011825
9.32918 10.26056 6.06518 -0.012084 0.003481 0.019243
10.09083 9.65559 3.95993 0.001012 -0.009618 0.019333
8.61120 11.68897 4.17797 0.000015 0.002158 -0.001143
7.82300 11.58053 3.02792 -0.008029 0.003260 -0.003181
7.03954 12.65686 2.60801 -0.001361 -0.016125 -0.006763
7.04633 0.37521 3.35174 -0.001674 0.001717 -0.000990
7.87741 0.49540 4.47169 -0.013164 0.014913 -0.002630
8.65977 12.90103 4.87999 -0.000312 -0.000246 -0.002439
5.59546 1.73322 1.95431 -0.000368 -0.003403 -0.020905
4.41294 2.46917 2.07200 0.000789 0.007806 0.000305
3.75466 2.87432 0.91359 0.022305 -0.010825 0.004942
4.25830 2.54005 13.19078 -0.006586 -0.006417 -0.020514
5.43831 1.80092 13.09670 -0.035806 0.022874 0.009442
6.12600 1.40377 0.70467 0.011950 -0.001684 -0.000920
12.08293 6.86494 11.02509 -0.001330 0.009200 -0.002219
3.38410 8.50906 1.86788 0.000232 0.003927 0.004691
6.19320 2.15276 8.89892 0.003346 0.001853 0.007785
8.42403 7.45496 12.39941 0.003156 0.002609 -0.000801
13.38317 13.01851 4.43417 0.004410 -0.000005 -0.016961
12.27095 1.05667 10.94069 0.004574 0.008315 0.035912
6.71094 5.62826 4.91104 -0.006247 -0.003067 -0.005904
3.74992 9.65206 9.50017 0.008430 -0.008293 -0.004715
12.04554 5.03624 7.38491 0.007278 -0.013809 0.001225
9.30055 10.56841 4.70113 -0.006759 0.010638 0.007317
3.79811 11.11500 6.75009 -0.004872 -0.005846 -0.000868
12.19979 4.85227 12.18892 0.001988 0.006184 0.000016
12.54877 8.96545 10.14262 0.001711 -0.007423 0.005592
3.07471 6.26628 2.49315 -0.002218 -0.000861 0.002182
3.32891 10.49592 0.61510 0.003391 0.009933 -0.003003
12.28235 11.47802 12.73976 0.002380 0.001937 0.005780
7.72746 1.04052 10.28858 -0.000356 -0.002763 0.005923
4.83302 3.83482 8.00830 0.000659 0.002530 -0.005477
9.76627 5.75531 13.33667 0.001493 -0.005731 0.006072
6.53769 8.44510 11.39351 -0.008646 0.005513 0.001497
10.91672 2.78548 2.58328 -0.000531 -0.004581 -0.022761
11.92876 11.29622 5.08124 0.001737 0.005743 -0.000582
1.51698 1.25753 4.62649 -0.002788 -0.006748 -0.002103
10.33655 13.32029 10.34645 0.003568 0.002942 -0.005085
2.30075 3.66898 11.02099 0.018958 -0.003026 0.028439
1.22088 0.99053 10.88832 -0.010777 0.000620 -0.000954
4.70509 4.41965 5.13291 -0.010651 -0.001686 0.000324
8.17790 7.43576 4.90369 0.003021 0.008346 -0.000262
2.01768 8.07463 9.18860 0.012397 0.001559 -0.005544
5.91298 10.59913 9.39172 -0.002263 -0.003816 0.000221
6.23220 1.45607 3.15070 0.023269 -0.022050 0.015771
10.53895 5.67879 9.06548 -0.000404 -0.008663 0.010758
13.03284 4.88628 5.25280 -0.012080 0.005180 0.010927
8.77481 10.88129 6.96950 0.011378 -0.008947 -0.016615
10.23199 9.66947 2.75218 0.001901 0.002784 -0.014439
1.36647 9.90292 11.98594 -0.000448 0.011937 -0.007098
1.03919 5.27386 0.50593 -0.000572 -0.014178 0.013230
5.22493 10.37380 2.43605 -0.001501 0.002111 0.009996
5.39812 11.63447 4.57178 0.004230 0.007447 -0.001115
2.21124 9.24746 6.22232 -0.011964 0.002155 0.009799
2.04952 7.97684 4.09049 -0.002829 0.002100 -0.000561
6.51173 11.58497 6.74212 -0.005372 0.005131 0.000697
7.53098 0.09949 7.77069 -0.008541 -0.003924 -0.003200
3.61857 1.73144 8.55874 0.000869 0.000416 0.001189
2.59267 13.16181 7.53652 0.002603 0.001714 -0.001647
5.41742 6.21512 9.69821 -0.002147 0.005026 -0.007579
8.91288 3.29914 11.95199 0.005412 -0.002596 0.007081
10.26535 7.71175 0.79059 0.003655 0.015926 -0.007140
12.01324 9.44302 0.89150 -0.004859 0.007345 -0.007419
10.21102 11.48000 11.09146 0.008507 -0.002996 0.003847
8.47413 9.73593 10.95400 0.009249 0.003056 -0.000170
1.26494 11.84088 0.15219 0.007801 -0.002462 0.003007
1.81567 12.53171 2.47744 0.002483 0.000222 -0.002936
11.07797 13.07959 3.27377 0.002110 -0.001435 -0.005722
10.53048 12.29060 0.99670 -0.011218 -0.001337 -0.005764
1.48399 1.81521 7.65607 0.005350 0.005158 -0.001239
10.90806 12.23590 7.74178 -0.013402 -0.008509 -0.005624
9.79403 1.12206 11.97239 0.005235 0.002197 0.014528
9.14444 1.90571 0.67392 -0.015172 0.001773 0.004567
13.26789 2.67670 1.62147 0.004628 -0.000706 -0.002344
0.47396 1.84452 12.93403 -0.005196 -0.002479 0.002272
8.92616 4.07564 1.16896 0.004615 -0.003975 -0.003546
7.01872 5.24721 2.23785 0.014930 -0.011396 0.001081
8.50686 4.14142 6.11848 0.001900 -0.000329 -0.025533
10.40086 2.91446 5.04131 0.000770 0.002282 -0.006734
7.24779 9.09936 7.23890 0.008420 0.006351 -0.003462
3.13965 6.13623 7.18616 -0.012353 -0.002201 -0.000906
1.10456 10.12706 9.31528 -0.009452 -0.005329 -0.002288
13.41383 12.12106 9.97367 -0.009516 0.000449 -0.004420
3.58022 0.30290 11.57427 -0.000356 0.002065 0.001142
4.74572 11.65589 11.05506 0.005731 0.002798 0.006397
13.26570 3.36513 11.25917 0.000431 0.001698 0.009129
11.52134 3.44074 9.48668 -0.013338 -0.007847 0.009875
1.16794 4.99372 6.94423 0.006993 0.003432 -0.014982
2.92049 4.36482 8.57240 0.018353 -0.004361 -0.002963
11.81030 7.27188 3.75964 0.000899 -0.002750 -0.013113
9.74423 8.43131 8.26124 -0.012234 0.004576 0.021029
7.79663 10.64106 2.47579 0.005129 0.008541 0.008035
6.39003 12.54317 1.74072 0.012170 0.002723 0.017771
7.86427 1.43343 5.02359 0.005934 -0.010749 -0.000978
9.28228 12.99371 5.76747 0.005025 -0.005142 0.000703
4.04382 2.72870 3.06533 0.000388 0.001954 0.000670
2.84087 3.46419 1.00109 -0.002704 0.000534 0.002545
5.84018 1.51697 12.12371 -0.001040 -0.006544 0.008220
7.06009 0.85001 0.61662 -0.008246 0.003735 0.003731
11.30370 6.60975 10.40986 -0.002889 -0.008238 -0.006211
3.72680 2.85861 12.29543 0.008219 -0.007995 0.019503
-----------------------------------------------------------------------------------
total drift: -0.005992 -0.020215 0.063453
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6341600317 eV
energy without entropy= -1428.6824438924 energy(sigma->0) = -1428.65025465
d Force = 0.8384085E-04[ 0.419E-06, 0.167E-03] d Energy = 0.1007347E-03-0.169E-04
d Force =-0.3863670E+00[-0.386E+00,-0.387E+00] d Ewald =-0.3863666E+00-0.449E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4495523E-04 (-0.3200036E-01)
number of electron 692.0000026 magnetization
augmentation part 29.5109968 magnetization
free energy = -0.142863420471E+04 energy without entropy= -0.142868252673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5370529E-03 (-0.6704443E-03)
number of electron 692.0000026 magnetization
augmentation part 29.5110375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
0.9501
free energy = -0.142863474176E+04 energy without entropy= -0.142868303345E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3750576E-04 (-0.1580707E-04)
number of electron 692.0000026 magnetization
augmentation part 29.5110199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
0.9565 1.9888
free energy = -0.142863470425E+04 energy without entropy= -0.142868305244E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1955050E-06 (-0.8365453E-05)
number of electron 692.0000026 magnetization
augmentation part 29.5110199 magnetization
free energy = -0.142863470406E+04 energy without entropy= -0.142868297185E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1536 2 -55.2479 3 -55.2663 4 -57.1757 5 -55.1130
6 -55.3176 7 -55.3330 8 -55.2163 9 -57.2572 10 -57.2790
11 -55.3693 12 -54.4522 13 -54.3336 14 -55.8837 15 -54.3853
16 -54.5028 17 -55.6893 18 -54.2672 19 -54.3689 20 -55.4069
21 -54.4224 22 -54.2598 23 -57.4280 24 -55.5372 25 -55.5324
26 -57.4693 27 -55.4354 28 -55.5412 29 -55.5090 30 -55.3562
31 -57.4044 32 -57.4474 33 -55.3210 34 -54.1315 35 -54.0821
36 -55.4468 37 -53.8936 38 -54.1520 39 -55.5855 40 -54.1510
41 -54.3223 42 -55.2689 43 -54.2828 44 -54.1412 45 -57.3214
46 -55.3461 47 -55.4249 48 -57.3101 49 -55.2918 50 -55.4965
51 -55.2670 52 -55.2125 53 -56.9553 54 -57.5116 55 -55.3807
56 -54.2129 57 -54.3031 58 -55.7109 59 -54.1842 60 -54.2836
61 -55.9905 62 -54.4005 63 -54.5710 64 -55.4118 65 -54.6725
66 -54.5154 67 -57.2288 68 -55.3995 69 -55.3990 70 -57.2891
71 -55.2409 72 -55.3419 73 -55.3922 74 -55.3207 75 -57.3302
76 -57.1735 77 -55.3156 78 -54.1816 79 -54.2370 80 -55.7607
81 -54.1473 82 -54.1949 83 -56.4690 84 -55.0548 85 -55.0420
86 -56.0600 87 -55.1960 88 -54.6354 89 -57.8859 90 -55.6129
91 -55.6191 92 -57.7354 93 -55.4259 94 -55.4551 95 -55.4361
96 -55.4141 97 -57.3612 98 -57.3083 99 -55.4590 100 -54.5540
101 -54.4400 102 -55.8764 103 -54.3232 104 -54.5304 105 -55.4724
106 -53.8001 107 -53.8647 108 -53.6569 109 -53.9869 110 -54.0595
111 -70.2758 112 -70.6368 113 -70.9079 114 -70.8755 115 -70.7018
116 -70.5776 117 -70.6062 118 -70.6994 119 -71.2071 120 -70.8096
121 -77.2740 122 -75.8433 123 -75.8213 124 -75.9586 125 -76.0140
126 -76.8726 127 -76.1025 128 -76.1899 129 -76.1430 130 -76.1509
131 -77.3047 132 -76.1001 133 -75.9456 134 -75.5356 135 -75.7665
136 -77.2000 137 -75.8588 138 -76.0243 139 -76.0127 140 -75.8846
141 -77.1445 142 -76.7048 143 -76.4610 144 -76.0753 145 -75.9993
146 -37.9677 147 -38.1319 148 -37.6322 149 -37.6426 150 -37.7694
151 -37.7786 152 -37.4814 153 -37.5216 154 -37.7640 155 -37.6624
156 -38.4115 157 -38.2224 158 -37.2854 159 -37.4108 160 -36.9749
161 -37.2939 162 -37.3390 163 -37.4312 164 -37.5825 165 -37.4530
166 -38.3012 167 -38.1319 168 -37.2425 169 -37.7292 170 -37.4195
171 -37.4444 172 -37.6382 173 -37.7279 174 -38.0349 175 -37.8626
176 -38.1854 177 -38.2717 178 -37.2790 179 -37.6885 180 -37.3852
181 -37.2107 182 -37.9012 183 -38.1228 184 -38.2034 185 -37.7551
186 -38.3399 187 -38.3763 188 -37.7105 189 -37.7504 190 -37.6042
191 -37.8235 192 -36.8936 193 -37.0594 194 -37.3321 195 -37.5838
196 -39.8461 197 -36.8066
E-fermi : -0.4007 XC(G=0): -7.3461 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0010 2.00000
2 -22.6805 2.00000
3 -22.6693 2.00000
4 -22.6256 2.00000
5 -22.6101 2.00000
6 -22.5749 2.00000
7 -22.5667 2.00000
8 -22.5410 2.00000
9 -22.4777 2.00000
10 -22.4481 2.00000
11 -22.4116 2.00000
12 -22.4021 2.00000
13 -22.3507 2.00000
14 -22.2904 2.00000
15 -22.2280 2.00000
16 -22.1008 2.00000
17 -22.0836 2.00000
18 -21.9859 2.00000
19 -21.9345 2.00000
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22 -21.8651 2.00000
23 -21.7998 2.00000
24 -21.7433 2.00000
25 -21.4999 2.00000
26 -20.2930 2.00000
27 -19.9541 2.00000
28 -19.8893 2.00000
29 -19.8798 2.00000
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32 -19.7370 2.00000
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35 -19.3866 2.00000
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51 -16.0280 2.00000
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57 -15.2814 2.00000
58 -15.2558 2.00000
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62 -14.7880 2.00000
63 -14.7570 2.00000
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67 -14.2896 2.00000
68 -14.2272 2.00000
69 -14.1984 2.00000
70 -14.1798 2.00000
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73 -13.9916 2.00000
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87 -12.5543 2.00000
88 -12.5094 2.00000
89 -12.4505 2.00000
90 -12.2900 2.00000
91 -12.1775 2.00000
92 -12.0083 2.00000
93 -11.9703 2.00000
94 -11.7517 2.00000
95 -11.7068 2.00000
96 -11.6247 2.00000
97 -11.4705 2.00000
98 -11.4553 2.00000
99 -11.3280 2.00000
100 -11.2095 2.00000
101 -11.1705 2.00000
102 -11.0728 2.00000
103 -11.0457 2.00000
104 -10.9974 2.00000
105 -10.9829 2.00000
106 -10.9001 2.00000
107 -10.8359 2.00000
108 -10.6954 2.00000
109 -10.6579 2.00000
110 -10.5729 2.00000
111 -10.5513 2.00000
112 -10.5321 2.00000
113 -10.4233 2.00000
114 -10.3807 2.00000
115 -10.3422 2.00000
116 -10.2733 2.00000
117 -10.2682 2.00000
118 -10.2071 2.00000
119 -10.1862 2.00000
120 -10.1127 2.00000
121 -10.0567 2.00000
122 -10.0077 2.00000
123 -9.9215 2.00000
124 -9.8013 2.00000
125 -9.7126 2.00000
126 -9.5767 2.00000
127 -9.4767 2.00000
128 -9.4184 2.00000
129 -9.3282 2.00000
130 -9.2175 2.00000
131 -9.1764 2.00000
132 -9.1171 2.00000
133 -9.1015 2.00000
134 -9.0456 2.00000
135 -8.9523 2.00000
136 -8.8629 2.00000
137 -8.8181 2.00000
138 -8.8012 2.00000
139 -8.7873 2.00000
140 -8.7125 2.00000
141 -8.7040 2.00000
142 -8.4661 2.00000
143 -8.4011 2.00000
144 -8.3552 2.00000
145 -8.2845 2.00000
146 -8.1452 2.00000
147 -8.1088 2.00000
148 -8.0789 2.00000
149 -8.0176 2.00000
150 -7.9043 2.00000
151 -7.8691 2.00000
152 -7.8504 2.00000
153 -7.8018 2.00000
154 -7.7830 2.00000
155 -7.7142 2.00000
156 -7.6739 2.00000
157 -7.6281 2.00000
158 -7.5766 2.00000
159 -7.5328 2.00000
160 -7.4280 2.00000
161 -7.3961 2.00000
162 -7.3459 2.00000
163 -7.3022 2.00000
164 -7.2174 2.00000
165 -7.1929 2.00000
166 -7.1580 2.00000
167 -7.1448 2.00000
168 -7.1223 2.00000
169 -7.1195 2.00000
170 -7.1040 2.00000
171 -7.0531 2.00000
172 -7.0316 2.00000
173 -7.0180 2.00000
174 -7.0039 2.00000
175 -6.9648 2.00000
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177 -6.9129 2.00000
178 -6.8905 2.00000
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180 -6.8248 2.00000
181 -6.8165 2.00000
182 -6.8000 2.00000
183 -6.7490 2.00000
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185 -6.6921 2.00000
186 -6.6842 2.00000
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188 -6.6361 2.00000
189 -6.5901 2.00000
190 -6.5688 2.00000
191 -6.5233 2.00000
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193 -6.4630 2.00000
194 -6.4400 2.00000
195 -6.3979 2.00000
196 -6.3869 2.00000
197 -6.3792 2.00000
198 -6.3608 2.00000
199 -6.3383 2.00000
200 -6.2963 2.00000
201 -6.2718 2.00000
202 -6.2262 2.00000
203 -6.1949 2.00000
204 -6.1784 2.00000
205 -6.1461 2.00000
206 -6.1242 2.00000
207 -6.1077 2.00000
208 -6.1048 2.00000
209 -6.0537 2.00000
210 -6.0243 2.00000
211 -6.0042 2.00000
212 -5.9963 2.00000
213 -5.9537 2.00000
214 -5.9441 2.00000
215 -5.9196 2.00000
216 -5.9094 2.00000
217 -5.8915 2.00000
218 -5.8698 2.00000
219 -5.8530 2.00000
220 -5.8302 2.00000
221 -5.7992 2.00000
222 -5.7715 2.00000
223 -5.7540 2.00000
224 -5.7123 2.00000
225 -5.6871 2.00000
226 -5.6821 2.00000
227 -5.6387 2.00000
228 -5.6216 2.00000
229 -5.5792 2.00000
230 -5.5499 2.00000
231 -5.5335 2.00000
232 -5.5168 2.00000
233 -5.5142 2.00000
234 -5.4606 2.00000
235 -5.4511 2.00000
236 -5.4024 2.00000
237 -5.3808 2.00000
238 -5.3596 2.00000
239 -5.3289 2.00000
240 -5.3079 2.00000
241 -5.2862 2.00000
242 -5.2593 2.00000
243 -5.2398 2.00000
244 -5.2022 2.00000
245 -5.1914 2.00000
246 -5.1755 2.00000
247 -5.1200 2.00000
248 -5.1059 2.00000
249 -5.0910 2.00000
250 -5.0821 2.00000
251 -5.0571 2.00000
252 -5.0114 2.00000
253 -4.9784 2.00000
254 -4.9624 2.00000
255 -4.9429 2.00000
256 -4.9189 2.00000
257 -4.8544 2.00000
258 -4.8419 2.00000
259 -4.8179 2.00000
260 -4.7842 2.00000
261 -4.7701 2.00000
262 -4.7393 2.00000
263 -4.6953 2.00000
264 -4.6466 2.00000
265 -4.6315 2.00000
266 -4.5631 2.00000
267 -4.4912 2.00000
268 -4.3967 2.00000
269 -4.3429 2.00000
270 -4.3179 2.00000
271 -4.2992 2.00000
272 -4.1507 2.00000
273 -4.1388 2.00000
274 -4.1124 2.00000
275 -4.0790 2.00000
276 -3.9933 2.00000
277 -3.9918 2.00000
278 -3.8650 2.00000
279 -3.8107 2.00000
280 -3.7069 2.00000
281 -3.6030 2.00000
282 -3.5627 2.00000
283 -3.4585 2.00000
284 -3.4492 2.00000
285 -3.4185 2.00000
286 -3.4101 2.00000
287 -3.2693 2.00000
288 -3.1421 2.00000
289 -3.0547 2.00000
290 -2.9858 2.00000
291 -2.9375 2.00000
292 -2.9111 2.00000
293 -2.8731 2.00000
294 -2.8680 2.00000
295 -2.8487 2.00000
296 -2.8124 2.00000
297 -2.7831 2.00000
298 -2.7541 2.00000
299 -2.7451 2.00000
300 -2.6845 2.00000
301 -2.6434 2.00000
302 -2.6315 2.00000
303 -2.6024 2.00000
304 -2.5673 2.00000
305 -2.5141 2.00000
306 -2.4949 2.00000
307 -2.4756 2.00000
308 -2.3939 2.00000
309 -2.3826 2.00000
310 -2.3766 2.00000
311 -2.3581 2.00000
312 -2.3269 2.00000
313 -2.3088 2.00000
314 -2.2916 2.00000
315 -2.2404 2.00000
316 -2.2231 2.00000
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318 -2.0745 2.00000
319 -1.9875 2.00000
320 -1.9397 2.00000
321 -1.8921 2.00000
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327 -1.7794 2.00000
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341 -1.2107 2.00000
342 -0.9012 2.00229
343 -0.7314 2.04124
344 -0.6437 2.07089
345 -0.5572 1.97092
346 -0.5393 1.91466
347 0.4807 -0.00000
348 0.5890 -0.00000
349 0.7848 -0.00000
350 0.8410 -0.00000
351 1.0195 -0.00000
352 1.1430 -0.00000
353 1.5984 -0.00000
354 1.6284 -0.00000
355 1.7734 -0.00000
356 1.7958 -0.00000
357 1.8404 -0.00000
358 1.9104 -0.00000
359 1.9205 -0.00000
360 2.1123 -0.00000
361 2.1732 -0.00000
362 2.6814 -0.00000
363 2.9236 -0.00000
364 3.0190 -0.00000
365 3.0283 -0.00000
366 3.0742 -0.00000
367 3.1733 -0.00000
368 3.1875 -0.00000
369 3.2319 -0.00000
370 3.2980 -0.00000
371 3.3165 -0.00000
372 3.3536 -0.00000
373 3.3826 -0.00000
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375 3.5480 -0.00000
376 3.5488 -0.00000
377 3.5829 -0.00000
378 3.6116 -0.00000
379 3.6857 -0.00000
380 3.7772 -0.00000
381 3.8163 -0.00000
382 3.9909 -0.00000
383 4.0699 -0.00000
384 4.1679 -0.00000
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386 4.5666 -0.00000
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388 4.6291 -0.00000
389 4.6612 -0.00000
390 4.6807 -0.00000
391 4.7257 -0.00000
392 4.7608 -0.00000
393 4.8059 -0.00000
394 4.8277 -0.00000
395 4.8668 -0.00000
396 4.9400 0.00000
397 4.9586 0.00000
398 4.9836 0.00000
399 5.0062 0.00000
400 5.0263 0.00000
401 5.0400 0.00000
402 5.0933 0.00000
403 5.1046 0.00000
404 5.1347 0.00000
405 5.2174 0.00000
406 5.2476 0.00000
407 5.3702 0.00000
408 5.4084 0.00000
409 5.4626 0.00000
410 5.5311 0.00000
411 5.6045 0.00000
412 5.6708 0.00000
413 5.7039 0.00000
414 5.7993 0.00000
415 5.8738 0.00000
416 5.9391 0.00000
417 5.9889 0.00000
418 6.0789 0.00000
419 6.1401 0.00000
420 6.1769 0.00000
421 6.2179 0.00000
422 6.2817 0.00000
423 6.3290 0.00000
424 6.3562 0.00000
425 6.3673 0.00000
426 6.4296 0.00000
427 6.5101 0.00000
428 6.5645 0.00000
429 6.5859 0.00000
430 6.6780 0.00000
431 6.7027 0.00000
432 6.7164 0.00000
433 6.7298 0.00000
434 6.7875 0.00000
435 6.7912 0.00000
436 6.8514 0.00000
437 6.8793 0.00000
438 6.9216 0.00000
439 6.9441 0.00000
440 6.9924 0.00000
441 6.9993 0.00000
442 7.0261 0.00000
443 7.0784 0.00000
444 7.1354 0.00000
445 7.1452 0.00000
446 7.1816 0.00000
447 7.1920 0.00000
448 7.2265 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.452 -0.036 -0.311 -0.105 -0.004 -0.069
-4.360 2.234 0.285 0.055 0.238 0.067 0.003 0.045
-0.452 0.285 1.889 -0.198 0.246 0.204 -0.039 0.035
-0.036 0.055 -0.198 1.403 0.210 -0.039 0.119 0.027
-0.311 0.238 0.246 0.210 1.521 0.034 0.028 0.130
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3823.59475 115.87579 -2850.38724 -152.95665 2271.90882 1164.59925
Hartree 6020.02776 9693.18012 6587.57649 -291.59360 1163.67590 232.92025
E(xc) -2772.79722 -2774.52964 -2771.91398 1.06175 5.79083 4.98401
Local -10831.43366-18532.12359-12419.84710 472.78865 -3363.95143 -1315.94736
n-local -1259.67754 -1258.82098 -1258.36370 -8.27083 0.21959 -5.29193
augment 137.10382 139.33924 140.83796 -0.38296 2.26678 0.19965
Kinetic 11614.50596 11705.28376 11657.85898 -18.60991 -81.18964 -77.04069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0512516 -15.9809155 -18.4242088 2.0364489 -1.2791529 4.4231893
in kB -13.0771084 -10.4224997 -12.0159768 1.3281397 -0.8342432 2.8847339
external PRESSURE = -11.8385283 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.113E+02 0.392E+01 0.595E+02 0.122E-11 -.789E-12 -.210E-12 -.112E+02 -.391E+01 -.594E+02 -.728E-01 -.217E-01 -.617E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61926 5.97661 11.94739 0.013533 -0.001801 0.011875
0.30649 6.68227 12.55426 -0.001203 0.000992 -0.006637
0.39767 7.95323 11.96817 -0.008196 -0.004704 -0.007839
12.79311 8.06216 10.93069 0.000607 -0.007529 0.006625
1.31965 8.89890 12.40243 0.004760 -0.002800 0.003335
2.12355 8.49117 13.46083 -0.001282 -0.005279 0.001808
2.04218 7.21300 0.49413 -0.002144 -0.000887 -0.003506
1.13858 6.25680 0.04627 0.000947 0.007264 -0.001031
2.88219 7.19100 1.71875 -0.000662 -0.000483 -0.006322
3.01450 9.32589 0.76412 0.003673 -0.000715 -0.003269
3.64525 9.09296 3.13875 0.003031 0.006792 0.018743
4.58772 10.11037 3.27842 -0.005007 -0.000456 -0.000255
4.68101 10.82195 4.47634 -0.008618 -0.010788 0.006697
3.82615 10.49355 5.52731 0.003780 -0.005698 -0.018963
2.88716 9.46201 5.39472 0.016236 0.008841 -0.008158
2.79638 8.76265 4.20499 0.005140 0.011633 0.005971
4.47931 12.28862 7.05434 0.000873 0.002932 0.004546
5.86755 12.38929 7.09125 0.008415 -0.002507 -0.003138
6.44769 0.04306 7.67608 0.002880 -0.004004 0.007322
5.63507 1.04566 8.20674 0.005843 0.011419 -0.002593
4.24294 0.95330 8.12622 -0.001107 -0.006817 0.002319
3.67032 13.30667 7.54640 -0.007124 -0.002505 -0.000348
7.16669 2.06107 9.92853 0.002982 0.000082 0.000427
7.29397 3.43477 10.48830 -0.007363 -0.005239 -0.006901
6.35462 4.25454 9.85483 -0.003038 0.001125 -0.001696
5.67467 3.45714 8.81251 0.003970 -0.001657 -0.003539
6.16379 5.59168 10.18778 -0.004281 0.002977 -0.002488
7.03042 6.07368 11.15999 0.005886 -0.001407 0.001260
7.99244 5.26250 11.76696 0.006108 0.003266 0.006698
8.14754 3.91196 11.47641 -0.001367 0.007671 0.005791
8.85043 6.11694 12.61552 0.001120 0.009212 0.003639
7.23445 7.46939 11.62870 0.005904 0.008460 0.000469
9.28572 8.57222 12.60225 -0.002928 0.003817 -0.000816
10.26401 8.51735 0.06296 0.006430 0.005596 -0.003107
11.25685 9.48709 0.10948 0.008666 0.003966 0.007333
11.25226 10.53587 12.73093 -0.001619 -0.002632 -0.001306
10.23996 10.63533 11.77644 0.011543 0.009886 -0.001590
9.25902 9.65192 11.70511 0.010269 -0.000492 0.000602
12.59930 11.97478 0.45970 -0.010397 0.003506 0.000060
0.46560 12.10286 0.84428 0.006459 -0.000417 -0.007247
0.77635 12.50103 2.15017 0.008720 0.003316 0.011778
13.21107 12.80484 3.03458 -0.011519 -0.006807 0.000015
11.87952 12.78405 2.59584 0.010257 0.003450 -0.003193
11.56846 12.35594 1.32112 0.009979 0.002275 0.007601
12.54408 12.32537 5.32555 0.001526 0.002463 0.000889
12.60036 13.03674 6.60781 0.003129 -0.005505 -0.001659
0.19112 0.47755 6.54701 -0.004343 -0.005215 0.001597
0.67825 0.52879 5.12427 0.001113 0.002863 0.005686
0.61396 1.16086 7.68397 0.008581 -0.000494 -0.004354
13.31234 0.96000 8.83113 -0.010702 -0.002911 -0.000716
12.14327 0.20454 8.80324 -0.000865 -0.000238 -0.007377
11.77472 12.89801 7.71164 0.001749 0.003639 0.002142
11.44624 0.31274 10.09660 -0.002969 0.001935 -0.003342
0.04316 1.48435 10.24560 -0.005239 0.002090 -0.004581
11.91105 1.47446 12.25735 0.005310 0.006419 -0.007758
10.56002 1.49262 12.65191 0.008104 -0.006171 -0.010858
10.19302 1.94154 0.38180 0.002483 -0.006252 -0.004574
11.16398 2.40447 1.27134 -0.001068 -0.002554 0.011646
12.51042 2.36192 0.90153 -0.005913 -0.005219 -0.007532
12.88540 1.88884 13.18516 -0.002704 -0.004536 -0.008083
9.76926 3.39628 3.03921 -0.000233 -0.003713 -0.004599
8.80881 4.03694 2.24828 -0.008947 0.007771 -0.005453
7.74524 4.71432 2.85280 0.001007 0.003877 -0.004247
7.63089 4.75506 4.24072 -0.002134 0.004263 0.008162
8.58578 4.09664 5.02866 -0.000204 0.000920 0.002067
9.64313 3.41704 4.43680 0.002161 -0.000581 0.011015
5.40111 5.36994 5.42165 -0.001184 0.003217 -0.008405
5.12367 6.50883 6.37095 0.000950 0.005208 -0.000815
6.23140 7.36522 6.36210 0.007339 -0.008547 -0.009569
7.17822 6.87771 5.33646 -0.000447 0.003636 -0.009169
6.37493 8.44645 7.22795 -0.011386 -0.005326 -0.000636
5.30410 8.65191 8.08563 -0.006245 0.003390 0.006316
4.15245 7.86283 8.04832 -0.003351 0.003109 0.007022
4.03067 6.75823 7.20185 0.000023 0.000787 -0.003872
3.15164 8.48151 8.96544 0.004296 -0.000419 0.002308
5.10420 9.75225 9.05814 -0.010665 -0.003776 -0.002923
3.04377 10.77090 10.04126 0.002330 -0.003093 0.002548
1.67964 10.92645 9.77347 -0.006132 -0.000829 -0.000044
1.01221 12.09504 10.13146 -0.005356 -0.001810 -0.001510
1.71821 13.17209 10.67488 0.001543 -0.003932 0.001129
3.04877 12.97287 11.05785 0.000321 0.002864 0.000926
3.70461 11.77678 10.76751 -0.006301 -0.001069 0.002198
1.51608 3.61433 10.06704 0.022826 0.004565 0.022980
0.10907 3.05955 10.24572 0.011359 -0.011434 -0.026915
12.57705 3.59548 9.26959 0.003310 0.004338 -0.002969
12.96713 4.30276 8.18351 0.034971 -0.008981 -0.001785
0.90412 4.51485 7.88685 -0.046077 -0.011145 0.007489
1.86860 4.15757 8.76443 0.002606 -0.000201 -0.005989
11.08497 5.87726 7.98199 -0.017405 0.009250 0.001642
10.87295 6.99821 7.06136 0.002706 0.006109 0.000658
11.51074 6.70561 5.84702 -0.009273 0.007092 0.001769
12.29291 5.45816 6.03416 -0.010196 0.008935 0.001735
11.38156 7.52652 4.72961 -0.004635 0.009075 -0.008361
10.62565 8.67525 4.94228 0.001983 0.002431 -0.009740
10.10747 9.01340 6.19414 -0.001177 -0.001782 -0.007294
10.19044 8.18202 7.29904 -0.000457 0.003536 -0.005717
9.32916 10.26050 6.06559 -0.004782 -0.007337 0.005968
10.09052 9.65544 3.96025 0.001069 -0.009209 0.002903
8.61118 11.68925 4.17833 0.004786 -0.012423 -0.000399
7.82313 11.58040 3.02825 -0.008872 0.013009 -0.000092
7.03995 12.65680 2.60833 0.000249 -0.012969 -0.006451
7.04696 0.37538 3.35186 -0.004770 -0.004538 -0.008735
7.87771 0.49542 4.47172 -0.003468 0.017357 0.008690
8.66003 12.90113 4.88032 -0.002802 -0.000119 -0.004222
5.59575 1.73319 1.95431 0.009452 -0.004031 -0.010762
4.41361 2.46966 2.07232 -0.000191 0.005942 0.006888
3.75476 2.87450 0.91448 0.004170 0.001034 -0.004845
4.25742 2.53995 13.19129 0.002082 -0.013755 -0.003923
5.43715 1.80056 13.09708 -0.023320 0.015514 0.005320
6.12589 1.40353 0.70475 0.000056 0.002374 -0.012816
12.08322 6.86435 11.02549 0.002426 0.016612 -0.003398
3.38378 8.50941 1.86847 -0.000145 0.005497 -0.000145
6.19349 2.15307 8.89924 0.001348 0.002071 0.008062
8.42450 7.45553 12.39908 0.005783 0.004666 0.001367
13.38333 13.01854 4.43400 0.002796 -0.003366 -0.010504
12.27050 1.05680 10.94056 0.004780 0.004866 0.030820
6.70998 5.62845 4.91021 0.002794 -0.015921 -0.008627
3.74938 9.65165 9.49980 0.006883 -0.006446 -0.002054
12.04524 5.03588 7.38527 0.013406 -0.013901 -0.003051
9.30018 10.56825 4.70147 -0.002901 0.011330 0.007016
3.79822 11.11545 6.75042 -0.000376 0.002199 0.001030
12.20029 4.85179 12.18935 -0.002263 -0.003740 0.002084
12.54899 8.96493 10.14272 0.001047 -0.003282 0.003220
3.07447 6.26685 2.49405 -0.002087 -0.005896 0.004320
3.32949 10.49594 0.61482 -0.001182 -0.002690 0.000316
12.28354 11.47824 12.73965 -0.004450 -0.006686 -0.001896
7.72654 1.04050 10.29017 -0.005599 0.007524 0.000878
4.83398 3.83535 8.00773 0.005411 -0.000340 0.001277
9.76645 5.75607 13.33714 -0.004379 -0.005307 0.000350
6.53864 8.44565 11.39231 -0.007319 0.003462 0.004011
10.91658 2.78572 2.58294 -0.009213 0.001299 -0.012913
11.92855 11.29629 5.08079 0.002493 0.006186 -0.000011
1.51735 1.25710 4.62678 0.000257 -0.002783 -0.004571
10.33589 13.32072 10.34595 -0.003716 -0.000683 -0.001029
2.30206 3.66761 11.02006 -0.014623 -0.003024 -0.017744
1.22032 0.98988 10.88830 -0.005363 0.004354 0.004547
4.70431 4.41963 5.13236 -0.008071 -0.003657 0.000029
8.17758 7.43539 4.90363 -0.008373 0.002204 0.005670
2.01729 8.07409 9.18818 -0.001859 -0.003322 -0.001718
5.91230 10.59910 9.39083 -0.000329 -0.000826 0.003967
6.23323 1.45623 3.15060 0.015044 -0.014942 0.011000
10.53902 5.67874 9.06608 0.001853 -0.007718 0.006079
13.03200 4.88611 5.25265 0.005302 -0.009582 -0.002965
8.77507 10.88103 6.96986 0.002588 0.001826 -0.003008
10.23152 9.66941 2.75226 0.001161 0.001788 0.003707
1.36675 9.90252 11.98589 -0.000596 0.010324 -0.006516
1.03926 5.27405 0.50696 0.000019 -0.012418 0.012685
5.22499 10.37412 2.43668 -0.004192 0.000335 0.011794
5.39865 11.63486 4.57219 -0.002850 -0.000844 -0.002911
2.21072 9.24843 6.22253 -0.007007 0.004053 0.005432
2.04876 7.97776 4.09076 0.004185 0.009070 0.001602
6.51171 11.58535 6.74246 -0.000614 -0.000104 -0.000870
7.53133 0.09948 7.77116 -0.010755 -0.002577 -0.003182
3.61884 1.73171 8.55930 0.002459 -0.000573 -0.000158
2.59309 13.16229 7.53690 -0.001800 0.000861 -0.001175
5.41880 6.21590 9.69708 -0.000389 0.002758 -0.005986
8.91234 3.29942 11.95323 0.003613 -0.001376 0.005979
10.26522 7.71293 0.79082 0.002406 0.009937 -0.003342
12.01326 9.44392 0.89183 -0.003639 0.005718 -0.005594
10.21288 11.47976 11.09043 0.007488 -0.001370 0.001924
8.47576 9.73599 10.95287 0.003443 0.002721 -0.004383
1.26622 11.84075 0.15261 0.002804 -0.000950 0.004364
1.81643 12.53159 2.47760 -0.009120 -0.000701 -0.008252
11.07842 13.07998 3.27319 0.006805 -0.003551 -0.010872
10.53134 12.29113 0.99607 -0.007459 -0.001437 -0.005909
1.48412 1.81444 7.65633 0.005399 0.004966 -0.002063
10.90783 12.23604 7.74128 -0.012543 -0.008154 -0.005726
9.79365 1.12260 11.97240 0.006886 0.003090 0.015593
9.14397 1.90620 0.67359 -0.006385 0.002109 0.004094
13.26788 2.67640 1.62100 0.006142 0.001018 0.002628
0.47371 1.84432 12.93394 -0.009441 -0.001844 0.004322
8.92581 4.07539 1.16861 0.003633 -0.003482 0.000698
7.01798 5.24672 2.23706 0.014070 -0.010835 0.002600
8.50631 4.14196 6.11758 0.001723 -0.000638 -0.012131
10.40068 2.91513 5.04114 -0.003137 0.004983 -0.009985
7.24733 9.09917 7.23833 0.003102 0.001940 -0.003692
3.13893 6.13595 7.18598 -0.010436 -0.001117 -0.001576
1.10389 10.12667 9.31497 -0.005628 -0.000908 0.000288
13.41317 12.12061 9.97369 -0.007276 0.001322 -0.003805
3.57970 0.30212 11.57413 0.003035 0.007403 0.004035
4.74515 11.65528 11.05472 0.007980 0.003074 0.007093
13.26683 3.36469 11.25892 -0.004125 0.006933 0.022083
11.52167 3.44077 9.48759 -0.014479 -0.006355 0.006790
1.16745 4.99274 6.94353 0.009501 0.003596 -0.014068
2.92058 4.36350 8.57094 0.008499 -0.007152 -0.000723
11.80980 7.27159 3.75995 -0.000037 -0.002747 -0.010352
9.74413 8.43136 8.26145 -0.009906 0.003036 0.017601
7.79659 10.64100 2.47643 0.005410 0.002773 0.005021
6.39061 12.54336 1.74113 0.007833 0.001388 0.012354
7.86486 1.43336 5.02362 0.004728 -0.007978 -0.000150
9.28215 12.99342 5.76798 0.006852 -0.003315 0.002628
4.04485 2.72948 3.06556 0.000045 0.002604 0.005791
2.84058 3.46454 1.00212 0.009454 -0.006431 0.003717
5.83874 1.51594 12.12400 -0.003803 -0.004238 0.010924
7.05979 0.84974 0.61625 -0.005471 0.001857 0.002703
11.30411 6.60897 10.41003 -0.000085 -0.007167 -0.003734
3.72562 2.85795 12.29647 0.000601 -0.003132 0.006729
-----------------------------------------------------------------------------------
total drift: -0.003908 -0.018938 0.072912
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6347040592 eV
energy without entropy= -1428.6829718543 energy(sigma->0) = -1428.65079332
d Force = 0.4600036E-03[ 0.252E-03, 0.668E-03] d Energy = 0.5440275E-03-0.840E-04
d Force =-0.9622323E+00[-0.961E+00,-0.963E+00] d Ewald =-0.9622317E+00-0.578E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000544 1 .order -0.000460 -0.000668 -0.000252
(g-gl).g = 0.245E-02 g.g = 0.230E-02 gl.gl = 0.225E-02
g(Force) = 0.230E-02 g(Stress)= 0.000E+00 ortho = 0.235E-05
gamma = 1.08949
trial = 0.29021
opt step = 0.36030 (harmonic = 0.46565) maximal distance =0.00230407
next E = -1428.634736 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4271785E-04 (-0.1882302E-02)
number of electron 692.0000025 magnetization
augmentation part 29.5110359 magnetization
free energy = -0.142863474697E+04 energy without entropy= -0.142868307988E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3248163E-04 (-0.4028648E-04)
number of electron 692.0000025 magnetization
augmentation part 29.5110311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
0.9669
free energy = -0.142863477945E+04 energy without entropy= -0.142868309086E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.1651228E-05 (-0.9588049E-06)
number of electron 692.0000025 magnetization
augmentation part 29.5110311 magnetization
free energy = -0.142863477780E+04 energy without entropy= -0.142868311143E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1539 2 -55.2481 3 -55.2662 4 -57.1751 5 -55.1128
6 -55.3176 7 -55.3331 8 -55.2166 9 -57.2573 10 -57.2788
11 -55.3694 12 -54.4520 13 -54.3338 14 -55.8838 15 -54.3852
16 -54.5026 17 -55.6894 18 -54.2674 19 -54.3692 20 -55.4069
21 -54.4227 22 -54.2600 23 -57.4277 24 -55.5373 25 -55.5326
26 -57.4690 27 -55.4353 28 -55.5409 29 -55.5088 30 -55.3563
31 -57.4042 32 -57.4473 33 -55.3202 34 -54.1312 35 -54.0815
36 -55.4456 37 -53.8934 38 -54.1518 39 -55.5848 40 -54.1511
41 -54.3226 42 -55.2680 43 -54.2821 44 -54.1401 45 -57.3214
46 -55.3462 47 -55.4250 48 -57.3102 49 -55.2917 50 -55.4964
51 -55.2671 52 -55.2126 53 -56.9556 54 -57.5114 55 -55.3804
56 -54.2127 57 -54.3033 58 -55.7110 59 -54.1841 60 -54.2832
61 -55.9903 62 -54.4009 63 -54.5716 64 -55.4122 65 -54.6724
66 -54.5153 67 -57.2292 68 -55.3996 69 -55.3989 70 -57.2886
71 -55.2403 72 -55.3415 73 -55.3923 74 -55.3212 75 -57.3308
76 -57.1729 77 -55.3157 78 -54.1821 79 -54.2376 80 -55.7608
81 -54.1472 82 -54.1947 83 -56.4682 84 -55.0548 85 -55.0419
86 -56.0604 87 -55.1967 88 -54.6366 89 -57.8862 90 -55.6130
91 -55.6190 92 -57.7358 93 -55.4255 94 -55.4553 95 -55.4362
96 -55.4143 97 -57.3617 98 -57.3077 99 -55.4598 100 -54.5543
101 -54.4404 102 -55.8777 103 -54.3242 104 -54.5310 105 -55.4741
106 -53.8012 107 -53.8652 108 -53.6580 109 -53.9868 110 -54.0600
111 -70.2743 112 -70.6369 113 -70.9075 114 -70.8751 115 -70.7016
116 -70.5772 117 -70.6070 118 -70.6987 119 -71.2071 120 -70.8095
121 -77.2736 122 -75.8438 123 -75.8205 124 -75.9592 125 -76.0143
126 -76.8735 127 -76.1021 128 -76.1893 129 -76.1432 130 -76.1508
131 -77.3028 132 -76.1005 133 -75.9454 134 -75.5371 135 -75.7661
136 -77.1978 137 -75.8600 138 -76.0224 139 -76.0145 140 -75.8828
141 -77.1470 142 -76.7059 143 -76.4615 144 -76.0760 145 -75.9978
146 -37.9672 147 -38.1318 148 -37.6315 149 -37.6421 150 -37.7689
151 -37.7777 152 -37.4819 153 -37.5217 154 -37.7641 155 -37.6627
156 -38.4112 157 -38.2223 158 -37.2856 159 -37.4109 160 -36.9754
161 -37.2944 162 -37.3386 163 -37.4304 164 -37.5814 165 -37.4520
166 -38.3012 167 -38.1319 168 -37.2422 169 -37.7288 170 -37.4196
171 -37.4437 172 -37.6381 173 -37.7285 174 -38.0358 175 -37.8620
176 -38.1844 177 -38.2717 178 -37.2789 179 -37.6887 180 -37.3854
181 -37.2105 182 -37.9021 183 -38.1226 184 -38.2037 185 -37.7544
186 -38.3394 187 -38.3760 188 -37.7109 189 -37.7506 190 -37.6045
191 -37.8240 192 -36.8941 193 -37.0586 194 -37.3312 195 -37.5843
196 -39.8453 197 -36.8079
E-fermi : -0.4010 XC(G=0): -7.3461 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0015 2.00000
2 -22.6798 2.00000
3 -22.6689 2.00000
4 -22.6249 2.00000
5 -22.6089 2.00000
6 -22.5747 2.00000
7 -22.5685 2.00000
8 -22.5409 2.00000
9 -22.4788 2.00000
10 -22.4481 2.00000
11 -22.4116 2.00000
12 -22.4015 2.00000
13 -22.3510 2.00000
14 -22.2905 2.00000
15 -22.2278 2.00000
16 -22.1001 2.00000
17 -22.0833 2.00000
18 -21.9856 2.00000
19 -21.9346 2.00000
20 -21.9072 2.00000
21 -21.8807 2.00000
22 -21.8649 2.00000
23 -21.8005 2.00000
24 -21.7435 2.00000
25 -21.4971 2.00000
26 -20.2933 2.00000
27 -19.9537 2.00000
28 -19.8891 2.00000
29 -19.8796 2.00000
30 -19.7771 2.00000
31 -19.7461 2.00000
32 -19.7370 2.00000
33 -19.6986 2.00000
34 -19.6539 2.00000
35 -19.3857 2.00000
36 -18.1729 2.00000
37 -18.1059 2.00000
38 -17.9786 2.00000
39 -17.9350 2.00000
40 -17.7605 2.00000
41 -17.2895 2.00000
42 -17.1349 2.00000
43 -17.1195 2.00000
44 -16.9803 2.00000
45 -16.9077 2.00000
46 -16.8497 2.00000
47 -16.7686 2.00000
48 -16.6900 2.00000
49 -16.5930 2.00000
50 -16.4062 2.00000
51 -16.0282 2.00000
52 -15.9574 2.00000
53 -15.8620 2.00000
54 -15.7562 2.00000
55 -15.6293 2.00000
56 -15.3698 2.00000
57 -15.2814 2.00000
58 -15.2557 2.00000
59 -15.0734 2.00000
60 -15.0163 2.00000
61 -14.9981 2.00000
62 -14.7884 2.00000
63 -14.7573 2.00000
64 -14.7265 2.00000
65 -14.4260 2.00000
66 -14.3393 2.00000
67 -14.2897 2.00000
68 -14.2273 2.00000
69 -14.1985 2.00000
70 -14.1801 2.00000
71 -14.0926 2.00000
72 -14.0281 2.00000
73 -13.9915 2.00000
74 -13.9751 2.00000
75 -13.9290 2.00000
76 -13.8690 2.00000
77 -13.7146 2.00000
78 -13.6493 2.00000
79 -13.4933 2.00000
80 -13.3863 2.00000
81 -13.0482 2.00000
82 -12.9250 2.00000
83 -12.8935 2.00000
84 -12.7894 2.00000
85 -12.6638 2.00000
86 -12.5730 2.00000
87 -12.5543 2.00000
88 -12.5097 2.00000
89 -12.4504 2.00000
90 -12.2899 2.00000
91 -12.1776 2.00000
92 -12.0083 2.00000
93 -11.9701 2.00000
94 -11.7515 2.00000
95 -11.7068 2.00000
96 -11.6246 2.00000
97 -11.4707 2.00000
98 -11.4552 2.00000
99 -11.3286 2.00000
100 -11.2094 2.00000
101 -11.1705 2.00000
102 -11.0727 2.00000
103 -11.0459 2.00000
104 -10.9975 2.00000
105 -10.9827 2.00000
106 -10.9001 2.00000
107 -10.8358 2.00000
108 -10.6957 2.00000
109 -10.6579 2.00000
110 -10.5729 2.00000
111 -10.5514 2.00000
112 -10.5318 2.00000
113 -10.4232 2.00000
114 -10.3805 2.00000
115 -10.3420 2.00000
116 -10.2734 2.00000
117 -10.2682 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3823.97467 115.63749 -2849.53692 -152.86381 2271.87171 1164.93829
Hartree 6019.93249 9693.04600 6587.95508 -291.56115 1163.57036 233.17032
E(xc) -2772.80024 -2774.53279 -2771.91440 1.06197 5.79067 4.98473
Local -10830.99293-18531.76833-12421.01041 472.65464 -3363.79034 -1316.52201
n-local -1259.67928 -1258.81636 -1258.36626 -8.27758 0.21769 -5.28944
augment 137.10402 139.33978 140.83739 -0.38207 2.26699 0.19891
Kinetic 11614.55109 11705.32706 11657.84405 -18.59546 -81.18609 -77.06134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0451316 -15.9527689 -18.3770803 2.0365433 -1.2590079 4.4194513
in kB -13.0731170 -10.4041429 -11.9852404 1.3282012 -0.8211050 2.8822961
external PRESSURE = -11.8208334 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.520E+02 -.361E+02 0.300E+02 0.568E+02 0.397E+02 -.302E+02 -.473E+01 -.358E+01 0.242E+00 -.274E-03 0.178E-03 -.524E-04
0.485E+02 0.323E+02 -.623E+01 -.532E+02 -.359E+02 0.644E+01 0.471E+01 0.359E+01 -.219E+00 0.106E-03 -.791E-04 0.244E-03
0.648E+02 0.181E+02 0.125E+02 -.689E+02 -.202E+02 -.162E+02 0.416E+01 0.215E+01 0.376E+01 0.408E-03 -.277E-03 0.118E-04
0.652E+02 0.125E+02 -.883E+01 -.707E+02 -.127E+02 0.104E+02 0.557E+01 0.219E+00 -.153E+01 0.309E-03 -.167E-03 0.483E-04
-.624E+02 -.316E+02 -.500E+02 0.664E+02 0.332E+02 0.539E+02 -.402E+01 -.165E+01 -.385E+01 -.652E-04 0.396E-04 0.130E-03
-.712E+02 -.801E+01 -.317E+02 0.769E+02 0.774E+01 0.304E+02 -.575E+01 0.274E+00 0.132E+01 -.158E-03 -.335E-05 -.129E-04
0.124E+02 -.744E+01 0.424E+02 -.117E+02 0.774E+01 -.482E+02 -.685E+00 -.306E+00 0.589E+01 0.391E-03 0.124E-03 0.170E-04
0.487E+02 -.343E+02 0.473E+02 -.526E+02 0.371E+02 -.506E+02 0.389E+01 -.281E+01 0.326E+01 0.232E-03 0.367E-03 0.681E-04
-.249E+01 0.148E+02 -.597E+02 0.208E+01 -.146E+02 0.654E+02 0.415E+00 -.218E+00 -.569E+01 0.458E-03 -.149E-03 0.143E-03
-.383E+02 0.285E+02 -.380E+02 0.423E+02 -.311E+02 0.411E+02 -.402E+01 0.265E+01 -.315E+01 0.127E-03 0.314E-05 0.425E-04
-.404E+02 -.251E+02 -.954E+01 0.451E+02 0.287E+02 0.965E+01 -.472E+01 -.361E+01 -.105E+00 0.958E-04 0.643E-05 0.289E-03
0.554E+02 0.320E+02 0.182E+02 -.602E+02 -.354E+02 -.183E+02 0.484E+01 0.341E+01 0.915E-01 -.229E-03 -.197E-03 0.101E-03
0.414E+02 0.312E+02 0.386E+02 -.447E+02 -.356E+02 -.410E+02 0.323E+01 0.444E+01 0.243E+01 -.971E-04 -.770E-04 0.607E-04
0.484E+02 0.296E+02 0.108E+02 -.542E+02 -.297E+02 -.116E+02 0.589E+01 0.207E-01 0.819E+00 -.203E-03 0.218E-03 -.347E-05
-.459E+02 -.330E+02 -.483E+02 0.487E+02 0.373E+02 0.511E+02 -.283E+01 -.426E+01 -.279E+01 -.283E-04 -.418E-06 -.176E-03
-.680E+02 -.633E+01 -.528E+02 0.737E+02 0.565E+01 0.544E+02 -.577E+01 0.681E+00 -.152E+01 0.960E-04 0.272E-03 0.241E-04
0.454E+01 -.266E+02 -.582E+02 -.616E+01 0.283E+02 0.635E+02 0.162E+01 -.168E+01 -.521E+01 -.258E-03 -.226E-05 -.814E-04
0.732E+02 0.108E+02 -.984E+00 -.789E+02 -.115E+02 0.220E+01 0.573E+01 0.739E+00 -.121E+01 0.971E-04 -.498E-04 -.233E-03
-.335E+02 -.270E+02 0.656E+02 0.349E+02 0.295E+02 -.708E+02 -.147E+01 -.249E+01 0.517E+01 -.249E-03 0.219E-03 -.140E-04
-.410E+02 -.181E+02 0.152E+02 0.467E+02 0.192E+02 -.163E+02 -.576E+01 -.106E+01 0.106E+01 -.156E-03 0.336E-03 0.294E-03
-.405E+02 0.219E+02 0.640E+02 0.428E+02 -.233E+02 -.692E+02 -.230E+01 0.139E+01 0.526E+01 0.176E-03 0.768E-04 0.205E-04
0.239E+02 -.182E+02 -.571E+02 -.263E+02 0.196E+02 0.623E+02 0.239E+01 -.140E+01 -.523E+01 0.824E-04 0.108E-03 0.516E-04
0.229E+02 0.500E+02 0.554E+02 -.230E+02 -.550E+02 -.584E+02 0.807E-01 0.504E+01 0.299E+01 0.560E-04 -.120E-03 -.397E-03
0.377E+02 0.218E+02 0.618E+02 -.412E+02 -.224E+02 -.665E+02 0.349E+01 0.620E+00 0.466E+01 -.519E-04 -.308E-03 -.284E-03
-.377E+00 -.463E+02 -.375E+02 0.279E+00 0.514E+02 0.404E+02 0.102E+00 -.507E+01 -.293E+01 0.144E-03 0.318E-03 0.352E-03
-.273E+02 -.341E+02 -.469E+02 0.306E+02 0.346E+02 0.517E+02 -.329E+01 -.483E+00 -.481E+01 0.280E-03 0.420E-04 0.199E-03
0.378E+02 -.162E+02 -.442E+02 -.398E+02 0.176E+02 0.496E+02 0.199E+01 -.143E+01 -.537E+01 -.705E-03 -.332E-04 0.162E-03
0.442E+02 -.298E+02 -.176E+02 -.490E+02 0.329E+02 0.180E+02 0.479E+01 -.313E+01 -.488E+00 -.247E-03 0.510E-04 -.309E-03
-.134E+02 0.261E+02 0.251E+02 0.155E+02 -.276E+02 -.302E+02 -.213E+01 0.155E+01 0.510E+01 0.404E-03 0.285E-03 -.315E-04
-.395E+02 0.366E+02 0.212E+02 0.444E+02 -.395E+02 -.218E+02 -.493E+01 0.294E+01 0.533E+00 0.346E-03 -.565E-05 -.203E-03
0.552E+02 0.305E+01 0.316E+02 -.608E+02 -.491E+01 -.359E+02 0.554E+01 0.186E+01 0.435E+01 0.149E-03 0.439E-03 0.112E-03
0.104E+02 -.183E+02 0.165E+02 -.134E+02 0.200E+02 -.214E+02 0.297E+01 -.178E+01 0.484E+01 0.185E-03 0.179E-03 -.385E-03
-----------------------------------------------------------------------------------------------
0.112E+02 0.388E+01 0.594E+02 0.217E-12 0.143E-11 0.512E-12 -.112E+02 -.391E+01 -.594E+02 0.924E-02 0.355E-02 0.225E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61933 5.97648 11.94752 0.014358 0.001561 0.011108
0.30653 6.68220 12.55446 -0.002589 0.003246 -0.008643
0.39775 7.95320 11.96830 -0.010246 -0.008265 -0.007385
12.79319 8.06210 10.93075 0.000543 -0.010926 0.008221
1.31970 8.89881 12.40247 0.006517 -0.000404 0.003725
2.12361 8.49117 13.46089 -0.001479 -0.006005 0.002518
2.04222 7.21303 0.49426 -0.002539 0.000284 -0.002407
1.13861 6.25684 0.04646 0.000544 0.006386 0.000462
2.88212 7.19109 1.71894 -0.000715 0.000427 -0.006413
3.01451 9.32590 0.76419 0.005229 0.002176 -0.004066
3.64517 9.09308 3.13883 0.003199 0.007454 0.020062
4.58767 10.11043 3.27855 -0.003307 0.000584 -0.002217
4.68104 10.82203 4.47643 -0.007131 -0.008781 0.007567
3.82618 10.49368 5.52739 0.003275 -0.005586 -0.018548
2.88714 9.46222 5.39478 0.014193 0.008887 -0.006258
2.79633 8.76284 4.20510 0.002422 0.009961 0.004397
4.47939 12.28878 7.05439 -0.000055 0.000871 0.005444
5.86763 12.38936 7.09137 0.006239 -0.001945 -0.003531
6.44776 0.04312 7.67614 0.003910 -0.003448 0.008770
5.63512 1.04571 8.20683 0.006752 0.011879 -0.002579
4.24300 0.95338 8.12626 -0.000579 -0.004607 0.004722
3.67039 13.30679 7.54654 -0.006584 -0.004530 -0.002167
7.16660 2.06113 9.92876 0.003924 -0.003011 0.001099
7.29398 3.43482 10.48840 -0.007434 -0.003436 -0.005395
6.35478 4.25467 9.85481 -0.002609 -0.000905 -0.002998
5.67483 3.45726 8.81248 0.003828 -0.001165 -0.005441
6.16400 5.59180 10.18765 -0.003437 0.005368 -0.003171
7.03058 6.07380 11.15992 0.005572 -0.000497 -0.000044
7.99246 5.26262 11.76703 0.007205 0.002087 0.007519
8.14748 3.91205 11.47658 -0.001827 0.006451 0.006406
8.85048 6.11708 12.61555 0.002613 0.009015 0.005259
7.23466 7.46952 11.62855 0.005400 0.009616 -0.001421
9.28586 8.57238 12.60215 -0.003825 0.000777 -0.000464
10.26404 8.51750 0.06294 0.009032 0.008051 -0.002316
11.25695 9.48720 0.10949 0.007124 0.003107 0.008207
11.25245 10.53593 12.73086 0.001097 -0.001419 -0.001634
10.24030 10.63534 11.77624 0.009673 0.007294 -0.003699
9.25925 9.65194 11.70493 0.014996 0.003954 -0.000856
12.59954 11.97477 0.45964 -0.010557 0.004739 -0.001624
0.46580 12.10289 0.84428 0.009507 -0.001637 -0.009956
0.77647 12.50098 2.15010 0.014347 0.004975 0.016714
13.21124 12.80483 3.03457 -0.014491 -0.006863 -0.002140
11.87967 12.78408 2.59568 0.010508 0.005275 -0.000117
11.56869 12.35602 1.32098 0.007663 0.002207 0.008128
12.54405 12.32536 5.32550 0.001516 0.002445 -0.000589
12.60033 13.03669 6.60774 0.004422 -0.003855 -0.000398
0.19114 0.47751 6.54700 -0.005945 -0.007734 0.000124
0.67828 0.52873 5.12429 0.001862 0.002316 0.006011
0.61396 1.16071 7.68395 0.010007 -0.000023 -0.002073
13.31232 0.95990 8.83113 -0.012552 -0.003147 0.000032
12.14315 0.20452 8.80322 0.001600 0.000579 -0.008725
11.77470 12.89801 7.71156 -0.000335 0.002942 0.002753
11.44609 0.31276 10.09652 -0.001737 0.003620 -0.003384
0.04310 1.48429 10.24562 -0.004963 0.000149 -0.006402
11.91103 1.47448 12.25731 0.002360 0.006753 -0.007985
10.55997 1.49274 12.65190 0.007115 -0.006139 -0.011280
10.19299 1.94163 0.38182 -0.001939 -0.006585 -0.008213
11.16391 2.40454 1.27128 0.000401 -0.001123 0.014930
12.51035 2.36190 0.90153 -0.005105 -0.005420 -0.009610
12.88531 1.88885 13.18515 0.000540 -0.004558 -0.007578
9.76916 3.39635 3.03918 0.001062 -0.004687 -0.007816
8.80868 4.03693 2.24822 -0.009649 0.007529 -0.006616
7.74504 4.71428 2.85269 0.001875 0.002265 -0.005807
7.63074 4.75499 4.24059 -0.004849 0.006381 0.009413
8.58567 4.09668 5.02855 -0.001487 0.001757 -0.000172
9.64304 3.41715 4.43671 0.004094 -0.001878 0.013525
5.40095 5.36992 5.42149 -0.003283 0.004689 -0.008147
5.12346 6.50883 6.37083 0.001629 0.004878 -0.003480
6.23121 7.36520 6.36194 0.005556 -0.008789 -0.010066
7.17802 6.87765 5.33636 0.002721 0.006552 -0.010925
6.37477 8.44638 7.22780 -0.009983 -0.003057 -0.001031
5.30400 8.65184 8.08550 -0.009683 0.004012 0.007484
4.15229 7.86276 8.04822 -0.002356 0.003611 0.005616
4.03050 6.75819 7.20175 -0.001850 0.000784 -0.003757
3.15150 8.48137 8.96535 0.007309 0.001123 0.001761
5.10404 9.75221 9.05803 -0.010339 -0.005376 -0.005281
3.04364 10.77081 10.04124 0.001854 -0.004645 0.001413
1.67951 10.92637 9.77343 -0.007606 -0.001775 -0.000242
1.01207 12.09496 10.13146 -0.005084 -0.003500 -0.001626
1.71812 13.17195 10.67488 -0.000572 -0.003374 0.000952
3.04866 12.97273 11.05782 -0.000392 0.000999 0.001008
3.70449 11.77666 10.76745 -0.006573 -0.001038 0.003033
1.51620 3.61410 10.06672 0.028894 0.001850 0.036236
0.10911 3.05944 10.24573 0.014831 -0.010834 -0.031558
12.57708 3.59548 9.26960 0.003186 0.002564 0.000346
12.96713 4.30271 8.18354 0.035333 -0.008715 -0.003242
0.90416 4.51467 7.88675 -0.052678 -0.011054 0.003332
1.86854 4.15730 8.76419 0.012013 -0.001699 -0.005452
11.08498 5.87724 7.98210 -0.018110 0.008603 0.002381
10.87291 6.99815 7.06146 0.003734 0.005567 0.000464
11.51071 6.70554 5.84714 -0.009912 0.007648 0.000482
12.29285 5.45804 6.03417 -0.015309 0.013215 0.005879
11.38147 7.52646 4.72972 -0.003586 0.006860 -0.009384
10.62560 8.67516 4.94234 0.000105 0.004478 -0.009105
10.10748 9.01338 6.19420 -0.001320 -0.002608 -0.006881
10.19046 8.18198 7.29909 -0.002005 0.005225 -0.004154
9.32916 10.26048 6.06569 -0.002337 -0.009951 0.003669
10.09045 9.65540 3.96033 0.001010 -0.009174 -0.000862
8.61118 11.68932 4.17841 0.005354 -0.015612 -0.000684
7.82316 11.58037 3.02833 -0.008301 0.015215 0.002684
7.04005 12.65679 2.60840 0.000130 -0.009987 -0.005054
7.04711 0.37542 3.35189 -0.004301 -0.008435 -0.010046
7.87778 0.49542 4.47172 -0.002276 0.018351 0.009124
8.66009 12.90115 4.88040 -0.003787 -0.001560 -0.005728
5.59581 1.73318 1.95431 0.009642 -0.003013 -0.011099
4.41377 2.46977 2.07240 0.002415 0.003405 0.008715
3.75478 2.87455 0.91469 0.000984 0.003090 -0.008935
4.25720 2.53993 13.19141 0.003390 -0.015926 0.000765
5.43687 1.80048 13.09717 -0.022839 0.015089 0.004306
6.12586 1.40347 0.70478 -0.003345 0.003966 -0.011959
12.08329 6.86421 11.02559 0.004073 0.016456 -0.002419
3.38371 8.50950 1.86861 -0.000906 0.006228 -0.000476
6.19356 2.15315 8.89931 0.001325 0.002294 0.008552
8.42461 7.45566 12.39900 0.007117 0.005867 0.001197
13.38336 13.01854 4.43395 0.002757 -0.004166 -0.009306
12.27039 1.05683 10.94053 0.003837 0.004731 0.030502
6.70975 5.62849 4.91002 0.002349 -0.019205 -0.011188
3.74926 9.65155 9.49971 0.004557 -0.007329 -0.002045
12.04517 5.03580 7.38535 0.014366 -0.014304 -0.003494
9.30010 10.56821 4.70155 -0.002116 0.010983 0.008118
3.79825 11.11556 6.75050 0.000469 0.004277 0.002120
12.20041 4.85168 12.18945 -0.001220 -0.005307 0.003374
12.54904 8.96480 10.14274 0.001700 -0.003525 0.002677
3.07441 6.26699 2.49427 -0.003049 -0.005669 0.007023
3.32962 10.49594 0.61475 -0.000479 -0.004958 0.000328
12.28383 11.47830 12.73962 -0.004543 -0.008630 -0.002266
7.72632 1.04050 10.29056 -0.009234 0.009178 0.003821
4.83421 3.83548 8.00759 0.008823 0.000491 0.000804
9.76649 5.75625 13.33725 -0.005776 -0.003834 -0.000050
6.53887 8.44578 11.39201 -0.004343 0.003974 0.001271
10.91655 2.78578 2.58286 -0.010763 0.003134 -0.011704
11.92850 11.29630 5.08068 0.002189 0.006768 -0.000691
1.51744 1.25700 4.62685 0.002067 -0.003000 -0.004314
10.33574 13.32082 10.34583 -0.006468 0.000051 -0.001473
2.30237 3.66728 11.01984 -0.019008 -0.006253 -0.028766
1.22018 0.98972 10.88829 -0.005069 0.003114 0.005577
4.70412 4.41963 5.13222 -0.009351 -0.002818 -0.001603
8.17750 7.43530 4.90361 -0.010188 0.000830 0.006104
2.01720 8.07396 9.18808 -0.004495 -0.005187 -0.002572
5.91213 10.59909 9.39061 -0.001074 0.001229 0.002250
6.23347 1.45627 3.15057 0.013349 -0.011749 0.011066
10.53904 5.67873 9.06623 0.002889 -0.007275 0.006212
13.03179 4.88607 5.25261 0.006733 -0.013312 -0.006036
8.77513 10.88097 6.96995 0.001701 0.003337 0.000206
10.23141 9.66940 2.75228 -0.000318 0.001377 0.007361
1.36682 9.90242 11.98588 -0.000561 0.009868 -0.006250
1.03927 5.27410 0.50721 0.000147 -0.011828 0.012727
5.22500 10.37420 2.43683 -0.004767 -0.000044 0.012298
5.39878 11.63496 4.57230 -0.004513 -0.002816 -0.003171
2.21060 9.24866 6.22257 -0.005806 0.004704 0.004423
2.04857 7.97799 4.09083 0.005752 0.010830 0.002207
6.51170 11.58545 6.74255 0.000575 -0.001346 -0.001042
7.53141 0.09948 7.77127 -0.011290 -0.002271 -0.002997
3.61891 1.73177 8.55943 0.002975 -0.000911 -0.000385
2.59319 13.16241 7.53700 -0.002747 0.000694 -0.000878
5.41914 6.21609 9.69680 0.000289 0.002291 -0.005688
8.91220 3.29949 11.95353 0.003180 -0.001115 0.005972
10.26519 7.71322 0.79087 0.002184 0.008591 -0.002301
12.01327 9.44414 0.89190 -0.003109 0.005275 -0.004890
10.21332 11.47970 11.09018 0.007470 -0.001128 0.001271
8.47615 9.73601 10.95260 0.002231 0.002578 -0.005458
1.26653 11.84071 0.15271 0.001795 -0.000563 0.004919
1.81662 12.53156 2.47764 -0.011950 -0.000966 -0.009573
11.07853 13.08007 3.27305 0.007939 -0.003867 -0.012025
10.53154 12.29126 0.99591 -0.006670 -0.001231 -0.006016
1.48415 1.81426 7.65639 0.005508 0.004824 -0.002143
10.90778 12.23607 7.74116 -0.012237 -0.007977 -0.005681
9.79356 1.12273 11.97240 0.007076 0.003325 0.015821
9.14385 1.90631 0.67351 -0.004239 0.002314 0.004078
13.26787 2.67632 1.62088 0.006562 0.001458 0.003963
0.47365 1.84427 12.93391 -0.010330 -0.001633 0.004935
8.92572 4.07533 1.16853 0.003377 -0.003355 0.001701
7.01781 5.24660 2.23686 0.013844 -0.010837 0.003094
8.50618 4.14209 6.11737 0.001653 -0.000688 -0.008792
10.40064 2.91529 5.04110 -0.003944 0.005629 -0.010623
7.24721 9.09913 7.23819 0.001901 0.001017 -0.003755
3.13876 6.13589 7.18594 -0.009834 -0.000682 -0.001712
1.10373 10.12657 9.31490 -0.004723 0.000223 0.001080
13.41301 12.12050 9.97369 -0.006538 0.001470 -0.003484
3.57957 0.30193 11.57410 0.003752 0.008597 0.004854
4.74501 11.65513 11.05464 0.008511 0.003014 0.007364
13.26710 3.36459 11.25886 -0.005131 0.008136 0.025222
11.52175 3.44078 9.48781 -0.014785 -0.005988 0.006163
1.16733 4.99250 6.94336 0.010234 0.003392 -0.013715
2.92060 4.36318 8.57058 0.005802 -0.008194 -0.000212
11.80969 7.27152 3.76002 -0.000280 -0.002733 -0.009609
9.74411 8.43137 8.26150 -0.009269 0.002653 0.016857
7.79658 10.64099 2.47658 0.005564 0.001407 0.004361
6.39075 12.54340 1.74122 0.007122 0.001179 0.011246
7.86501 1.43334 5.02363 0.004434 -0.007537 -0.000061
9.28212 12.99336 5.76810 0.007411 -0.002886 0.003311
4.04510 2.72966 3.06561 0.000240 0.002722 0.006745
2.84051 3.46462 1.00237 0.012464 -0.008047 0.003989
5.83839 1.51569 12.12407 -0.004517 -0.003832 0.011626
7.05971 0.84967 0.61617 -0.005155 0.001442 0.002768
11.30421 6.60878 10.41007 0.000480 -0.007076 -0.003064
3.72533 2.85779 12.29673 -0.000803 -0.002319 0.004442
-----------------------------------------------------------------------------------
total drift: -0.014811 -0.021623 0.050388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6347778029 eV
energy without entropy= -1428.6831114338 energy(sigma->0) = -1428.65088901
d Force = 0.6351476E-04[ 0.662E-04, 0.608E-04] d Energy = 0.7374375E-04-0.102E-04
d Force =-0.2320923E+00[-0.232E+00,-0.232E+00] d Ewald =-0.2320928E+00 0.423E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2772482E-04 (-0.7404653E-02)
number of electron 692.0000023 magnetization
augmentation part 29.5111028 magnetization
free energy = -0.142863475173E+04 energy without entropy= -0.142868307209E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1196048E-03 (-0.1515355E-03)
number of electron 692.0000023 magnetization
augmentation part 29.5111350 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9912
0.9912
free energy = -0.142863487133E+04 energy without entropy= -0.142868319673E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 101( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8125993E-05 (-0.3600120E-05)
number of electron 692.0000023 magnetization
augmentation part 29.5111350 magnetization
free energy = -0.142863486321E+04 energy without entropy= -0.142868320278E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1537 2 -55.2481 3 -55.2662 4 -57.1751 5 -55.1125
6 -55.3177 7 -55.3330 8 -55.2165 9 -57.2575 10 -57.2788
11 -55.3692 12 -54.4517 13 -54.3337 14 -55.8835 15 -54.3850
16 -54.5024 17 -55.6893 18 -54.2675 19 -54.3693 20 -55.4069
21 -54.4228 22 -54.2599 23 -57.4276 24 -55.5373 25 -55.5327
26 -57.4689 27 -55.4352 28 -55.5408 29 -55.5087 30 -55.3564
31 -57.4043 32 -57.4470 33 -55.3205 34 -54.1313 35 -54.0818
36 -55.4457 37 -53.8939 38 -54.1521 39 -55.5849 40 -54.1509
41 -54.3226 42 -55.2678 43 -54.2818 44 -54.1396 45 -57.3217
46 -55.3464 47 -55.4252 48 -57.3101 49 -55.2917 50 -55.4966
51 -55.2674 52 -55.2129 53 -56.9562 54 -57.5114 55 -55.3804
56 -54.2127 57 -54.3033 58 -55.7110 59 -54.1838 60 -54.2831
61 -55.9903 62 -54.4013 63 -54.5719 64 -55.4128 65 -54.6725
66 -54.5157 67 -57.2293 68 -55.3993 69 -55.3987 70 -57.2884
71 -55.2400 72 -55.3412 73 -55.3921 74 -55.3211 75 -57.3310
76 -57.1723 77 -55.3155 78 -54.1822 79 -54.2376 80 -55.7608
81 -54.1470 82 -54.1944 83 -56.4682 84 -55.0549 85 -55.0419
86 -56.0607 87 -55.1976 88 -54.6376 89 -57.8865 90 -55.6130
91 -55.6188 92 -57.7364 93 -55.4253 94 -55.4553 95 -55.4360
96 -55.4142 97 -57.3617 98 -57.3074 99 -55.4595 100 -54.5539
101 -54.4399 102 -55.8776 103 -54.3240 104 -54.5309 105 -55.4739
106 -53.8010 107 -53.8653 108 -53.6575 109 -53.9865 110 -54.0599
111 -70.2734 112 -70.6372 113 -70.9074 114 -70.8752 115 -70.7018
116 -70.5773 117 -70.6076 118 -70.6982 119 -71.2069 120 -70.8090
121 -77.2732 122 -75.8438 123 -75.8210 124 -75.9595 125 -76.0139
126 -76.8737 127 -76.1016 128 -76.1891 129 -76.1431 130 -76.1504
131 -77.3023 132 -76.1008 133 -75.9452 134 -75.5379 135 -75.7648
136 -77.1973 137 -75.8599 138 -76.0215 139 -76.0153 140 -75.8824
141 -77.1468 142 -76.7059 143 -76.4632 144 -76.0766 145 -75.9971
146 -37.9666 147 -38.1316 148 -37.6303 149 -37.6410 150 -37.7679
151 -37.7761 152 -37.4828 153 -37.5217 154 -37.7640 155 -37.6632
156 -38.4108 157 -38.2219 158 -37.2862 159 -37.4115 160 -36.9766
161 -37.2956 162 -37.3381 163 -37.4286 164 -37.5797 165 -37.4510
166 -38.3012 167 -38.1318 168 -37.2419 169 -37.7280 170 -37.4202
171 -37.4427 172 -37.6379 173 -37.7293 174 -38.0374 175 -37.8612
176 -38.1831 177 -38.2718 178 -37.2785 179 -37.6889 180 -37.3858
181 -37.2104 182 -37.9042 183 -38.1226 184 -38.2045 185 -37.7532
186 -38.3385 187 -38.3753 188 -37.7117 189 -37.7508 190 -37.6047
191 -37.8249 192 -36.8946 193 -37.0568 194 -37.3295 195 -37.5849
196 -39.8440 197 -36.8094
E-fermi : -0.4010 XC(G=0): -7.3461 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6798 2.00000
3 -22.6682 2.00000
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344 -0.6438 2.07088
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356 1.7961 -0.00000
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358 1.9107 -0.00000
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363 2.9235 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.452 -0.035 -0.312 -0.106 -0.004 -0.069
-4.360 2.234 0.286 0.055 0.238 0.067 0.003 0.045
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-0.035 0.055 -0.198 1.403 0.210 -0.039 0.119 0.027
-0.312 0.238 0.246 0.210 1.521 0.034 0.028 0.130
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-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3824.73480 115.16052 -2847.83600 -152.67783 2271.79786 1165.61581
Hartree 6019.62553 9692.92577 6588.84715 -291.46307 1163.47303 233.57261
E(xc) -2772.80736 -2774.54026 -2771.91612 1.06260 5.79046 4.98614
Local -10829.98458-18531.22366-12423.47921 472.36821 -3363.60121 -1317.56555
n-local -1259.67624 -1258.82027 -1258.38037 -8.27852 0.21594 -5.28737
augment 137.10185 139.34012 140.83457 -0.38200 2.26750 0.19790
Kinetic 11614.60191 11705.42398 11657.82021 -18.60116 -81.16784 -77.10082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0593149 -15.9194016 -18.2953804 2.0282139 -1.2242607 4.4187244
in kB -13.0823671 -10.3823813 -11.9319570 1.3227689 -0.7984434 2.8818220
external PRESSURE = -11.7989018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.503E+02 -.129E+02 -.778E+02 0.538E+02 0.140E+02 0.801E+02 -.349E+01 -.115E+01 -.229E+01 -.679E-03 0.557E-03 -.700E-03
-.571E+02 0.713E+02 -.963E+02 0.576E+02 -.719E+02 0.969E+02 -.487E+00 0.650E+00 -.597E+00 -.248E-03 0.710E-03 -.196E-02
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-----------------------------------------------------------------------------------------------
0.111E+02 0.387E+01 0.593E+02 -.396E-12 -.138E-11 0.195E-12 -.111E+02 -.389E+01 -.593E+02 0.113E-01 0.330E-02 0.492E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61947 5.97622 11.94779 0.016109 0.007467 0.009977
0.30663 6.68206 12.55485 -0.004894 0.008022 -0.013372
0.39791 7.95313 11.96855 -0.016369 -0.015453 -0.009892
12.79334 8.06200 10.93088 -0.000174 -0.017964 0.011446
1.31980 8.89863 12.40256 0.009999 0.005220 0.004447
2.12374 8.49116 13.46103 -0.001790 -0.007297 0.003730
2.04228 7.21310 0.49453 -0.002881 0.000507 -0.001485
1.13867 6.25690 0.04683 0.000560 0.002507 0.002197
2.88198 7.19126 1.71931 0.000192 0.001581 -0.007980
3.01453 9.32592 0.76432 0.008106 0.008022 -0.005629
3.64501 9.09332 3.13899 0.004056 0.007807 0.022419
4.58756 10.11056 3.27882 0.000887 0.002225 -0.006287
4.68110 10.82218 4.47662 -0.003708 -0.004648 0.008726
3.82624 10.49396 5.52756 0.002826 -0.004904 -0.017751
2.88710 9.46262 5.39491 0.010730 0.007429 -0.002064
2.79623 8.76322 4.20531 -0.002637 0.004666 0.001674
4.47954 12.28911 7.05447 -0.001246 -0.002717 0.006956
5.86779 12.38951 7.09161 0.001583 -0.000141 -0.004812
6.44789 0.04325 7.67628 0.005851 -0.001738 0.011083
5.63523 1.04582 8.20699 0.008625 0.013034 -0.003066
4.24312 0.95355 8.12635 0.000564 0.000344 0.009145
3.67053 13.30702 7.54681 -0.005472 -0.008584 -0.006191
7.16641 2.06125 9.92922 0.007154 -0.009241 0.000819
7.29402 3.43492 10.48861 -0.007088 0.000123 -0.002800
6.35510 4.25494 9.85475 -0.003327 -0.005720 -0.004650
5.67515 3.45749 8.81241 0.001620 -0.001163 -0.007923
6.16442 5.59202 10.18738 -0.004045 0.009866 -0.002389
7.03091 6.07403 11.15978 0.003447 0.000735 -0.001068
7.99252 5.26287 11.76719 0.008633 -0.000169 0.007650
8.14736 3.91223 11.47694 -0.001143 0.003985 0.005806
8.85060 6.11736 12.61562 0.005063 0.008403 0.007793
7.23507 7.46980 11.62824 0.002726 0.010024 -0.002437
9.28613 8.57269 12.60196 -0.005876 -0.003961 0.000342
10.26410 8.51779 0.06290 0.012776 0.012691 -0.002487
11.25715 9.48742 0.10950 0.004088 0.003467 0.006665
11.25284 10.53606 12.73072 0.005460 -0.000405 -0.000742
10.24097 10.63536 11.77585 0.005741 0.003566 -0.003077
9.25971 9.65197 11.70457 0.022413 0.010258 -0.000416
12.60000 11.97475 0.45951 -0.010952 0.007199 -0.000984
0.46619 12.10297 0.84428 0.012127 -0.005529 -0.017854
0.77670 12.50089 2.14995 0.024389 0.008797 0.028957
13.21157 12.80480 3.03455 -0.021030 -0.007243 -0.007491
11.87997 12.78414 2.59538 0.013254 0.008321 0.007969
11.56916 12.35619 1.32070 0.003811 0.000914 0.005871
12.54399 12.32534 5.32541 0.002103 0.002181 -0.003693
12.60026 13.03659 6.60760 0.007537 -0.000251 0.001741
0.19119 0.47741 6.54699 -0.009984 -0.013120 -0.003314
0.67834 0.52862 5.12433 0.002260 0.001884 0.005999
0.61395 1.16041 7.68392 0.011516 0.002146 0.002486
13.31229 0.95970 8.83112 -0.016534 -0.003286 0.000900
12.14293 0.20448 8.80318 0.006986 0.002471 -0.011942
11.77467 12.89801 7.71140 -0.004252 0.001409 0.004359
11.44579 0.31282 10.09637 0.002413 0.006653 -0.001885
0.04297 1.48419 10.24565 -0.004913 -0.003429 -0.009821
11.91098 1.47451 12.25723 -0.004805 0.007400 -0.007295
10.55987 1.49297 12.65187 0.008291 -0.008170 -0.012852
10.19294 1.94179 0.38184 -0.010184 -0.008411 -0.013571
11.16377 2.40467 1.27116 0.004199 -0.000274 0.020289
12.51021 2.36185 0.90151 -0.005050 -0.005355 -0.012859
12.88512 1.88887 13.18513 0.005436 -0.006037 -0.008890
9.76896 3.39648 3.03912 0.003920 -0.006331 -0.014273
8.80842 4.03692 2.24811 -0.009153 0.007297 -0.008884
7.74464 4.71419 2.85247 0.004767 0.000417 -0.008439
7.63043 4.75485 4.24031 -0.008934 0.011542 0.012113
8.58544 4.09675 5.02833 -0.004923 0.004346 -0.005625
9.64285 3.41739 4.43653 0.008837 -0.004925 0.017288
5.40064 5.36988 5.42117 -0.008794 0.004933 -0.006343
5.12302 6.50882 6.37059 0.006113 0.003042 -0.007091
6.23083 7.36516 6.36161 0.003813 -0.010262 -0.009321
7.17762 6.87755 5.33617 0.009917 0.011053 -0.014531
6.37446 8.44623 7.22751 -0.005670 0.001106 -0.000469
5.30379 8.65168 8.08523 -0.015321 0.005145 0.011153
4.15198 7.86263 8.04803 0.001330 0.004269 0.004663
4.03017 6.75810 7.20153 -0.004564 0.000047 -0.002543
3.15121 8.48109 8.96515 0.014198 0.006361 0.001989
5.10373 9.75212 9.05782 -0.010157 -0.008603 -0.008243
3.04337 10.77063 10.04120 0.001585 -0.008004 -0.001335
1.67926 10.92621 9.77335 -0.010346 -0.003722 -0.001195
1.01178 12.09478 10.13146 -0.005062 -0.006335 -0.002512
1.71793 13.17167 10.67489 -0.004190 -0.001479 0.000008
3.04844 12.97246 11.05777 -0.000578 -0.000313 0.000491
3.70424 11.77641 10.76733 -0.005693 -0.000402 0.004320
1.51642 3.61364 10.06609 0.038340 0.000430 0.063116
0.10918 3.05923 10.24573 0.021815 -0.008970 -0.041212
12.57716 3.59547 9.26963 0.002366 -0.001324 0.007025
12.96713 4.30262 8.18360 0.035807 -0.007815 -0.006029
0.90423 4.51432 7.88656 -0.066933 -0.007833 -0.005210
1.86843 4.15676 8.76370 0.031026 -0.001063 -0.001991
11.08499 5.87719 7.98234 -0.020140 0.006841 0.003580
10.87282 6.99803 7.06166 0.006070 0.004429 -0.000345
11.51064 6.70539 5.84738 -0.010756 0.009031 -0.002530
12.29273 5.45781 6.03420 -0.024816 0.021831 0.014615
11.38129 7.52635 4.72994 -0.000805 0.002215 -0.011584
10.62549 8.67498 4.94246 -0.002602 0.010101 -0.009078
10.10750 9.01334 6.19432 -0.001638 -0.004341 -0.006090
10.19050 8.18189 7.29918 -0.005252 0.008684 -0.001192
9.32915 10.26045 6.06589 0.000915 -0.014900 -0.002135
10.09030 9.65533 3.96049 0.001027 -0.008963 -0.008549
8.61117 11.68945 4.17858 0.007703 -0.022798 -0.000537
7.82322 11.58031 3.02848 -0.008586 0.019912 0.004964
7.04025 12.65676 2.60856 0.000546 -0.007681 -0.004165
7.04741 0.37550 3.35196 -0.005867 -0.011935 -0.014159
7.87792 0.49543 4.47173 0.001768 0.019655 0.013718
8.66021 12.90120 4.88055 -0.005822 -0.002252 -0.007316
5.59595 1.73317 1.95431 0.013433 -0.003106 -0.006899
4.41410 2.47001 2.07255 0.002906 0.001290 0.011867
3.75483 2.87463 0.91512 -0.007403 0.008685 -0.014000
4.25678 2.53988 13.19165 0.007899 -0.019596 0.009099
5.43631 1.80031 13.09736 -0.016697 0.012305 0.002408
6.12581 1.40336 0.70482 -0.009402 0.005893 -0.016074
12.08344 6.86392 11.02578 0.005968 0.019774 -0.002919
3.38356 8.50967 1.86890 -0.001316 0.006965 -0.002717
6.19370 2.15330 8.89946 0.000363 0.002260 0.008671
8.42484 7.45594 12.39885 0.008345 0.006693 0.002067
13.38344 13.01856 4.43387 0.002025 -0.005798 -0.006250
12.27017 1.05689 10.94047 0.003828 0.003310 0.028480
6.70928 5.62858 4.90962 0.006197 -0.025285 -0.012877
3.74900 9.65136 9.49953 0.003653 -0.006526 -0.000798
12.04503 5.03563 7.38552 0.017182 -0.014401 -0.005483
9.29992 10.56814 4.70171 -0.000393 0.011274 0.007984
3.79831 11.11578 6.75066 0.002480 0.008052 0.003221
12.20065 4.85144 12.18966 -0.002828 -0.009134 0.004175
12.54915 8.96455 10.14279 0.001155 -0.001171 0.001007
3.07430 6.26726 2.49470 -0.003233 -0.008096 0.007936
3.32990 10.49596 0.61461 -0.002527 -0.010925 0.001980
12.28440 11.47841 12.73957 -0.008435 -0.013111 -0.004798
7.72588 1.04049 10.29133 -0.011523 0.013724 0.001619
4.83467 3.83573 8.00731 0.010747 -0.000634 0.003750
9.76658 5.75662 13.33748 -0.008717 -0.003723 -0.002666
6.53933 8.44605 11.39143 -0.003546 0.003286 0.002323
10.91648 2.78590 2.58270 -0.014730 0.006017 -0.007129
11.92840 11.29634 5.08046 0.002585 0.007088 -0.000285
1.51762 1.25679 4.62699 0.003629 -0.001145 -0.005368
10.33542 13.32102 10.34559 -0.009399 -0.000982 0.000189
2.30300 3.66661 11.01939 -0.034876 -0.006147 -0.049987
1.21991 0.98941 10.88828 -0.002243 0.004673 0.008267
4.70374 4.41962 5.13196 -0.008014 -0.002773 -0.001797
8.17734 7.43512 4.90358 -0.014737 -0.001668 0.008520
2.01701 8.07371 9.18788 -0.010231 -0.007213 -0.001159
5.91180 10.59907 9.39018 0.000147 0.003319 0.004163
6.23396 1.45635 3.15052 0.008815 -0.007592 0.009643
10.53908 5.67870 9.06652 0.004317 -0.006916 0.003912
13.03139 4.88599 5.25253 0.014540 -0.020417 -0.012613
8.77525 10.88084 6.97012 -0.002333 0.008166 0.006220
10.23118 9.66937 2.75231 -0.000742 0.000892 0.015133
1.36695 9.90223 11.98585 -0.000628 0.009078 -0.005952
1.03931 5.27419 0.50771 0.000390 -0.010950 0.012497
5.22503 10.37435 2.43714 -0.006042 -0.000911 0.013137
5.39903 11.63515 4.57250 -0.007928 -0.006835 -0.004002
2.21034 9.24913 6.22267 -0.003421 0.005644 0.002321
2.04821 7.97843 4.09096 0.009063 0.014154 0.003270
6.51169 11.58563 6.74271 0.002877 -0.003909 -0.001749
7.53157 0.09948 7.77150 -0.012403 -0.001654 -0.002943
3.61904 1.73190 8.55970 0.003753 -0.001437 -0.001020
2.59339 13.16264 7.53718 -0.004889 0.000261 -0.000613
5.41980 6.21647 9.69625 0.001182 0.001206 -0.004997
8.91194 3.29962 11.95413 0.002294 -0.000595 0.005507
10.26513 7.71379 0.79098 0.001578 0.005624 -0.000378
12.01328 9.44458 0.89206 -0.002430 0.004445 -0.003849
10.21422 11.47959 11.08968 0.007025 -0.000473 0.000266
8.47694 9.73604 10.95206 -0.000579 0.002396 -0.007623
1.26714 11.84065 0.15291 -0.000590 0.000185 0.005706
1.81699 12.53150 2.47771 -0.017621 -0.001440 -0.012155
11.07874 13.08025 3.27276 0.010121 -0.004813 -0.014467
10.53195 12.29152 0.99560 -0.005003 -0.001201 -0.006088
1.48420 1.81389 7.65651 0.005592 0.004715 -0.002533
10.90767 12.23614 7.74092 -0.011797 -0.007784 -0.005699
9.79337 1.12300 11.97240 0.007826 0.003746 0.016340
9.14362 1.90655 0.67335 -0.000050 0.002474 0.003900
13.26786 2.67618 1.62066 0.007299 0.002286 0.006396
0.47354 1.84417 12.93386 -0.012321 -0.001325 0.005956
8.92555 4.07521 1.16837 0.002866 -0.003133 0.003768
7.01745 5.24636 2.23648 0.013439 -0.010659 0.003899
8.50592 4.14235 6.11694 0.001523 -0.000868 -0.002232
10.40056 2.91562 5.04101 -0.005719 0.006828 -0.012106
7.24699 9.09904 7.23791 -0.000571 -0.001014 -0.003872
3.13841 6.13576 7.18586 -0.008818 -0.000076 -0.002043
1.10340 10.12638 9.31476 -0.002862 0.002441 0.002432
13.41269 12.12029 9.97369 -0.005314 0.001842 -0.003118
3.57933 0.30155 11.57403 0.005352 0.011181 0.006298
4.74473 11.65484 11.05447 0.009651 0.003076 0.007742
13.26764 3.36438 11.25873 -0.007343 0.010646 0.031500
11.52191 3.44079 9.48826 -0.015309 -0.005316 0.004681
1.16710 4.99203 6.94302 0.011461 0.003385 -0.013200
2.92064 4.36254 8.56988 0.000965 -0.009657 0.000857
11.80945 7.27139 3.76017 -0.000691 -0.002770 -0.008332
9.74407 8.43139 8.26160 -0.008139 0.001877 0.015202
7.79656 10.64096 2.47689 0.005713 -0.001383 0.002916
6.39104 12.54350 1.74142 0.005095 0.000593 0.008703
7.86529 1.43331 5.02365 0.003790 -0.006313 0.000257
9.28205 12.99322 5.76834 0.008276 -0.002037 0.004248
4.04560 2.73004 3.06572 0.000186 0.003014 0.009111
2.84038 3.46479 1.00287 0.018313 -0.011402 0.004540
5.83769 1.51519 12.12421 -0.005891 -0.002750 0.012962
7.05957 0.84954 0.61599 -0.003950 0.000515 0.002408
11.30440 6.60840 10.41015 0.001680 -0.006620 -0.001877
3.72476 2.85747 12.29723 -0.004331 -0.000144 -0.001380
-----------------------------------------------------------------------------------
total drift: -0.012778 -0.017089 0.047758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6348632081 eV
energy without entropy= -1428.6832027835 energy(sigma->0) = -1428.65097640
d Force = 0.8601406E-04[ 0.396E-04, 0.132E-03] d Energy = 0.8540520E-04 0.609E-06
d Force =-0.4638160E+00[-0.464E+00,-0.464E+00] d Ewald =-0.4638160E+00 0.264E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1137114E-03 (-0.3252326E-01)
number of electron 692.0000020 magnetization
augmentation part 29.5114772 magnetization
free energy = -0.142863498505E+04 energy without entropy= -0.142868325849E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.5225686E-03 (-0.6674686E-03)
number of electron 692.0000020 magnetization
augmentation part 29.5115710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
0.9881
free energy = -0.142863550761E+04 energy without entropy= -0.142868374428E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3807100E-04 (-0.1665639E-04)
number of electron 692.0000020 magnetization
augmentation part 29.5114934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
0.9692 2.0124
free energy = -0.142863546954E+04 energy without entropy= -0.142868373441E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 102( 4) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1012399E-05 (-0.8111449E-05)
number of electron 692.0000020 magnetization
augmentation part 29.5114934 magnetization
free energy = -0.142863547056E+04 energy without entropy= -0.142868361754E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1543 2 -55.2486 3 -55.2671 4 -57.1753 5 -55.1135
6 -55.3182 7 -55.3334 8 -55.2170 9 -57.2578 10 -57.2793
11 -55.3695 12 -54.4518 13 -54.3337 14 -55.8828 15 -54.3854
16 -54.5028 17 -55.6885 18 -54.2670 19 -54.3688 20 -55.4068
21 -54.4224 22 -54.2595 23 -57.4273 24 -55.5368 25 -55.5320
26 -57.4686 27 -55.4350 28 -55.5407 29 -55.5086 30 -55.3563
31 -57.4049 32 -57.4468 33 -55.3212 34 -54.1314 35 -54.0819
36 -55.4466 37 -53.8942 38 -54.1526 39 -55.5854 40 -54.1504
41 -54.3217 42 -55.2679 43 -54.2818 44 -54.1402 45 -57.3215
46 -55.3467 47 -55.4255 48 -57.3096 49 -55.2924 50 -55.4972
51 -55.2680 52 -55.2133 53 -56.9573 54 -57.5112 55 -55.3804
56 -54.2122 57 -54.3031 58 -55.7115 59 -54.1838 60 -54.2828
61 -55.9911 62 -54.4009 63 -54.5708 64 -55.4124 65 -54.6722
66 -54.5160 67 -57.2280 68 -55.3990 69 -55.3985 70 -57.2888
71 -55.2410 72 -55.3412 73 -55.3917 74 -55.3205 75 -57.3304
76 -57.1726 77 -55.3161 78 -54.1823 79 -54.2376 80 -55.7612
81 -54.1476 82 -54.1952 83 -56.4682 84 -55.0542 85 -55.0422
86 -56.0601 87 -55.1967 88 -54.6361 89 -57.8879 90 -55.6141
91 -55.6200 92 -57.7358 93 -55.4265 94 -55.4561 95 -55.4364
96 -55.4151 97 -57.3607 98 -57.3082 99 -55.4566 100 -54.5520
101 -54.4371 102 -55.8748 103 -54.3208 104 -54.5289 105 -55.4714
106 -53.7995 107 -53.8644 108 -53.6550 109 -53.9854 110 -54.0587
111 -70.2738 112 -70.6377 113 -70.9068 114 -70.8761 115 -70.7011
116 -70.5777 117 -70.6064 118 -70.6993 119 -71.2059 120 -70.8077
121 -77.2721 122 -75.8437 123 -75.8211 124 -75.9588 125 -76.0144
126 -76.8732 127 -76.1023 128 -76.1896 129 -76.1433 130 -76.1499
131 -77.3054 132 -76.1008 133 -75.9448 134 -75.5377 135 -75.7692
136 -77.1988 137 -75.8574 138 -76.0242 139 -76.0131 140 -75.8825
141 -77.1425 142 -76.7068 143 -76.4612 144 -76.0755 145 -75.9990
146 -37.9660 147 -38.1297 148 -37.6319 149 -37.6390 150 -37.7651
151 -37.7761 152 -37.4844 153 -37.5227 154 -37.7638 155 -37.6650
156 -38.4108 157 -38.2204 158 -37.2875 159 -37.4138 160 -36.9784
161 -37.2956 162 -37.3389 163 -37.4301 164 -37.5798 165 -37.4497
166 -38.3022 167 -38.1303 168 -37.2433 169 -37.7266 170 -37.4190
171 -37.4441 172 -37.6381 173 -37.7307 174 -38.0405 175 -37.8640
176 -38.1816 177 -38.2699 178 -37.2772 179 -37.6883 180 -37.3869
181 -37.2097 182 -37.9007 183 -38.1218 184 -38.2008 185 -37.7535
186 -38.3387 187 -38.3728 188 -37.7106 189 -37.7530 190 -37.6072
191 -37.8223 192 -36.8945 193 -37.0565 194 -37.3272 195 -37.5854
196 -39.8417 197 -36.8105
E-fermi : -0.4000 XC(G=0): -7.3460 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0005 2.00000
2 -22.6803 2.00000
3 -22.6654 2.00000
4 -22.6250 2.00000
5 -22.6117 2.00000
6 -22.5748 2.00000
7 -22.5651 2.00000
8 -22.5408 2.00000
9 -22.4773 2.00000
10 -22.4484 2.00000
11 -22.4115 2.00000
12 -22.4021 2.00000
13 -22.3500 2.00000
14 -22.2919 2.00000
15 -22.2267 2.00000
16 -22.1007 2.00000
17 -22.0829 2.00000
18 -21.9862 2.00000
19 -21.9349 2.00000
20 -21.9066 2.00000
21 -21.8790 2.00000
22 -21.8640 2.00000
23 -21.8009 2.00000
24 -21.7428 2.00000
25 -21.5040 2.00000
26 -20.2913 2.00000
27 -19.9535 2.00000
28 -19.8902 2.00000
29 -19.8781 2.00000
30 -19.7768 2.00000
31 -19.7466 2.00000
32 -19.7369 2.00000
33 -19.6984 2.00000
34 -19.6538 2.00000
35 -19.3838 2.00000
36 -18.1742 2.00000
37 -18.1055 2.00000
38 -17.9798 2.00000
39 -17.9348 2.00000
40 -17.7618 2.00000
41 -17.2905 2.00000
42 -17.1356 2.00000
43 -17.1202 2.00000
44 -16.9802 2.00000
45 -16.9087 2.00000
46 -16.8508 2.00000
47 -16.7694 2.00000
48 -16.6908 2.00000
49 -16.5936 2.00000
50 -16.4064 2.00000
51 -16.0285 2.00000
52 -15.9579 2.00000
53 -15.8625 2.00000
54 -15.7572 2.00000
55 -15.6301 2.00000
56 -15.3705 2.00000
57 -15.2818 2.00000
58 -15.2547 2.00000
59 -15.0729 2.00000
60 -15.0171 2.00000
61 -14.9986 2.00000
62 -14.7883 2.00000
63 -14.7566 2.00000
64 -14.7266 2.00000
65 -14.4263 2.00000
66 -14.3394 2.00000
67 -14.2907 2.00000
68 -14.2283 2.00000
69 -14.1990 2.00000
70 -14.1803 2.00000
71 -14.0933 2.00000
72 -14.0280 2.00000
73 -13.9917 2.00000
74 -13.9754 2.00000
75 -13.9296 2.00000
76 -13.8696 2.00000
77 -13.7149 2.00000
78 -13.6482 2.00000
79 -13.4937 2.00000
80 -13.3865 2.00000
81 -13.0484 2.00000
82 -12.9250 2.00000
83 -12.8937 2.00000
84 -12.7894 2.00000
85 -12.6643 2.00000
86 -12.5740 2.00000
87 -12.5544 2.00000
88 -12.5094 2.00000
89 -12.4506 2.00000
90 -12.2902 2.00000
91 -12.1772 2.00000
92 -12.0070 2.00000
93 -11.9705 2.00000
94 -11.7515 2.00000
95 -11.7068 2.00000
96 -11.6250 2.00000
97 -11.4705 2.00000
98 -11.4548 2.00000
99 -11.3278 2.00000
100 -11.2096 2.00000
101 -11.1705 2.00000
102 -11.0727 2.00000
103 -11.0458 2.00000
104 -10.9973 2.00000
105 -10.9830 2.00000
106 -10.8998 2.00000
107 -10.8359 2.00000
108 -10.6952 2.00000
109 -10.6581 2.00000
110 -10.5732 2.00000
111 -10.5505 2.00000
112 -10.5317 2.00000
113 -10.4234 2.00000
114 -10.3807 2.00000
115 -10.3419 2.00000
116 -10.2732 2.00000
117 -10.2679 2.00000
118 -10.2079 2.00000
119 -10.1855 2.00000
120 -10.1120 2.00000
121 -10.0566 2.00000
122 -10.0080 2.00000
123 -9.9216 2.00000
124 -9.8015 2.00000
125 -9.7128 2.00000
126 -9.5771 2.00000
127 -9.4770 2.00000
128 -9.4187 2.00000
129 -9.3293 2.00000
130 -9.2184 2.00000
131 -9.1766 2.00000
132 -9.1178 2.00000
133 -9.1014 2.00000
134 -9.0455 2.00000
135 -8.9522 2.00000
136 -8.8632 2.00000
137 -8.8182 2.00000
138 -8.8012 2.00000
139 -8.7875 2.00000
140 -8.7123 2.00000
141 -8.7038 2.00000
142 -8.4666 2.00000
143 -8.4014 2.00000
144 -8.3555 2.00000
145 -8.2853 2.00000
146 -8.1457 2.00000
147 -8.1096 2.00000
148 -8.0787 2.00000
149 -8.0172 2.00000
150 -7.9040 2.00000
151 -7.8691 2.00000
152 -7.8501 2.00000
153 -7.8025 2.00000
154 -7.7830 2.00000
155 -7.7143 2.00000
156 -7.6741 2.00000
157 -7.6284 2.00000
158 -7.5771 2.00000
159 -7.5333 2.00000
160 -7.4284 2.00000
161 -7.3965 2.00000
162 -7.3456 2.00000
163 -7.3022 2.00000
164 -7.2173 2.00000
165 -7.1931 2.00000
166 -7.1577 2.00000
167 -7.1445 2.00000
168 -7.1220 2.00000
169 -7.1189 2.00000
170 -7.1028 2.00000
171 -7.0535 2.00000
172 -7.0318 2.00000
173 -7.0178 2.00000
174 -7.0036 2.00000
175 -6.9645 2.00000
176 -6.9363 2.00000
177 -6.9128 2.00000
178 -6.8905 2.00000
179 -6.8545 2.00000
180 -6.8246 2.00000
181 -6.8164 2.00000
182 -6.8000 2.00000
183 -6.7490 2.00000
184 -6.7430 2.00000
185 -6.6920 2.00000
186 -6.6838 2.00000
187 -6.6629 2.00000
188 -6.6358 2.00000
189 -6.5897 2.00000
190 -6.5692 2.00000
191 -6.5227 2.00000
192 -6.4819 2.00000
193 -6.4634 2.00000
194 -6.4401 2.00000
195 -6.3982 2.00000
196 -6.3872 2.00000
197 -6.3790 2.00000
198 -6.3608 2.00000
199 -6.3384 2.00000
200 -6.2963 2.00000
201 -6.2717 2.00000
202 -6.2265 2.00000
203 -6.1948 2.00000
204 -6.1781 2.00000
205 -6.1463 2.00000
206 -6.1244 2.00000
207 -6.1079 2.00000
208 -6.1049 2.00000
209 -6.0538 2.00000
210 -6.0250 2.00000
211 -6.0042 2.00000
212 -5.9966 2.00000
213 -5.9539 2.00000
214 -5.9443 2.00000
215 -5.9196 2.00000
216 -5.9100 2.00000
217 -5.8917 2.00000
218 -5.8694 2.00000
219 -5.8536 2.00000
220 -5.8306 2.00000
221 -5.7993 2.00000
222 -5.7716 2.00000
223 -5.7539 2.00000
224 -5.7127 2.00000
225 -5.6875 2.00000
226 -5.6821 2.00000
227 -5.6391 2.00000
228 -5.6223 2.00000
229 -5.5798 2.00000
230 -5.5500 2.00000
231 -5.5342 2.00000
232 -5.5168 2.00000
233 -5.5147 2.00000
234 -5.4606 2.00000
235 -5.4513 2.00000
236 -5.4028 2.00000
237 -5.3809 2.00000
238 -5.3597 2.00000
239 -5.3290 2.00000
240 -5.3077 2.00000
241 -5.2860 2.00000
242 -5.2597 2.00000
243 -5.2394 2.00000
244 -5.2019 2.00000
245 -5.1908 2.00000
246 -5.1750 2.00000
247 -5.1201 2.00000
248 -5.1058 2.00000
249 -5.0910 2.00000
250 -5.0818 2.00000
251 -5.0572 2.00000
252 -5.0115 2.00000
253 -4.9786 2.00000
254 -4.9626 2.00000
255 -4.9431 2.00000
256 -4.9193 2.00000
257 -4.8545 2.00000
258 -4.8418 2.00000
259 -4.8172 2.00000
260 -4.7843 2.00000
261 -4.7697 2.00000
262 -4.7398 2.00000
263 -4.6954 2.00000
264 -4.6462 2.00000
265 -4.6314 2.00000
266 -4.5631 2.00000
267 -4.4918 2.00000
268 -4.3970 2.00000
269 -4.3427 2.00000
270 -4.3188 2.00000
271 -4.3000 2.00000
272 -4.1511 2.00000
273 -4.1388 2.00000
274 -4.1127 2.00000
275 -4.0790 2.00000
276 -3.9934 2.00000
277 -3.9918 2.00000
278 -3.8657 2.00000
279 -3.8103 2.00000
280 -3.7073 2.00000
281 -3.6033 2.00000
282 -3.5626 2.00000
283 -3.4590 2.00000
284 -3.4496 2.00000
285 -3.4181 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.035 -0.311 -0.106 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3825.61228 114.35408 -2845.03996 -152.09272 2271.33069 1166.93246
Hartree 6019.01710 9692.83787 6590.67899 -291.10303 1163.29622 234.30025
E(xc) -2772.82268 -2774.55713 -2771.92468 1.06420 5.78942 4.98818
Local -10828.46725-18530.43493-12428.01514 471.43566 -3362.99316 -1319.53155
n-local -1259.68061 -1258.81731 -1258.40160 -8.28227 0.21937 -5.30339
augment 137.09760 139.34114 140.83154 -0.38242 2.26895 0.19551
Kinetic 11614.63525 11705.59236 11657.84800 -18.62070 -81.10273 -77.13485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0184630 -15.8695313 -18.2084640 2.0187139 -1.1912551 4.4466143
in kB -13.0557241 -10.3498567 -11.8752715 1.3165732 -0.7769177 2.9000114
external PRESSURE = -11.7602841 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.134E+02 0.261E+02 0.251E+02 0.155E+02 -.277E+02 -.302E+02 -.212E+01 0.155E+01 0.509E+01 -.745E-03 0.448E-03 0.109E-02
-.395E+02 0.366E+02 0.213E+02 0.444E+02 -.395E+02 -.218E+02 -.493E+01 0.294E+01 0.534E+00 -.209E-02 0.952E-03 0.222E-02
0.552E+02 0.308E+01 0.316E+02 -.607E+02 -.494E+01 -.359E+02 0.554E+01 0.186E+01 0.435E+01 -.589E-03 -.794E-03 -.105E-02
0.105E+02 -.183E+02 0.165E+02 -.134E+02 0.200E+02 -.214E+02 0.298E+01 -.178E+01 0.485E+01 0.154E-02 -.958E-03 0.186E-02
-----------------------------------------------------------------------------------------------
0.113E+02 0.392E+01 0.594E+02 -.373E-13 -.274E-12 0.465E-12 -.112E+02 -.391E+01 -.593E+02 -.726E-01 -.317E-01 -.607E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61995 5.97579 11.94844 0.005581 0.005543 0.002928
0.30675 6.68188 12.55547 -0.003278 0.006692 -0.011953
0.39803 7.95280 11.96895 -0.010728 -0.010211 -0.008187
12.79363 8.06156 10.93128 -0.005262 -0.011641 0.001894
1.32012 8.89834 12.40279 0.005223 0.007822 -0.000706
2.12397 8.49105 13.46133 -0.001826 -0.001184 0.000876
2.04237 7.21325 0.49504 -0.001822 -0.002718 0.001063
1.13879 6.25705 0.04759 -0.002392 -0.009730 0.003525
2.88171 7.19162 1.71994 0.005224 -0.003621 0.000580
3.01468 9.32606 0.76453 0.007634 0.001649 -0.004885
3.64474 9.09390 3.13959 0.004467 0.003254 0.010042
4.58736 10.11083 3.27927 0.005853 0.007879 -0.002374
4.68117 10.82244 4.47710 0.009458 0.005491 -0.001065
3.82639 10.49444 5.52768 0.000202 0.002480 0.002683
2.88715 9.46353 5.39513 -0.006051 -0.002783 0.010080
2.79600 8.76406 4.20576 -0.009685 -0.003895 0.000597
4.47983 12.28972 7.05474 -0.003106 -0.011064 0.006209
5.86813 12.38981 7.09203 -0.004955 0.005063 -0.004100
6.44823 0.04349 7.67669 -0.000537 0.000918 0.011367
5.63554 1.04621 8.20729 0.007393 0.010549 -0.002879
4.24336 0.95389 8.12664 0.005695 0.003757 0.011915
3.67073 13.30738 7.54729 -0.001217 -0.007070 -0.009501
7.16613 2.06138 9.93015 0.002260 0.000675 -0.004485
7.29400 3.43513 10.48898 -0.001291 0.008963 0.006725
6.35569 4.25540 9.85458 -0.005500 -0.007487 -0.004653
5.67581 3.45795 8.81219 0.004713 -0.002981 -0.004004
6.16522 5.59260 10.18682 -0.000019 0.010516 0.002737
7.03160 6.07452 11.15949 -0.000131 0.004652 -0.001922
7.99273 5.26336 11.76759 0.006270 -0.000257 0.005097
8.14710 3.91264 11.47773 0.000563 -0.004538 0.002248
8.85088 6.11801 12.61585 0.001212 0.006724 0.004820
7.23594 7.47047 11.62759 -0.002695 0.005466 -0.002964
9.28660 8.57327 12.60159 0.001498 -0.001079 0.002256
10.26439 8.51855 0.06280 0.010074 0.014196 -0.003291
11.25760 9.48790 0.10961 -0.000894 0.009699 -0.004211
11.25367 10.53630 12.73044 0.007574 -0.002881 0.001432
10.24241 10.63544 11.77502 0.004414 -0.002126 0.004753
9.26091 9.65217 11.70385 0.021863 0.013684 -0.003633
12.60081 11.97479 0.45925 0.003187 0.009347 -0.000989
0.46713 12.10304 0.84407 0.004050 -0.004610 -0.005805
0.77748 12.50081 2.15001 0.009664 0.007836 0.022718
13.21199 12.80467 3.03442 -0.009104 -0.005866 -0.011291
11.88073 12.78438 2.59486 0.005672 0.008801 0.012484
11.57013 12.35652 1.32023 -0.010936 -0.001044 0.000342
12.54389 12.32532 5.32518 0.005386 0.004389 -0.009502
12.60021 13.03639 6.60734 0.005003 0.000716 0.006082
0.19115 0.47707 6.54692 -0.006103 -0.009828 -0.002412
0.67850 0.52842 5.12447 0.003051 -0.000593 -0.002024
0.61409 1.15985 7.68388 0.003673 0.000253 0.011114
13.31201 0.95925 8.83111 -0.008318 0.001687 -0.005247
12.14256 0.20444 8.80296 0.006693 0.002958 -0.007145
11.77456 12.89804 7.71114 -0.012505 -0.006225 0.000357
11.44522 0.31300 10.09605 0.002642 0.009728 0.007594
0.04266 1.48394 10.24559 -0.003822 -0.006803 -0.009691
11.91083 1.47466 12.25698 -0.011693 0.008909 0.000927
10.55976 1.49335 12.65167 0.007888 -0.007282 -0.003932
10.19272 1.94202 0.38172 -0.011572 -0.007625 -0.013518
11.16353 2.40494 1.27116 0.001357 -0.006279 0.008356
12.50987 2.36168 0.90132 0.001538 -0.000758 -0.007697
12.88483 1.88883 13.18497 0.004761 -0.006504 -0.008048
9.76861 3.39667 3.03883 -0.000874 -0.002345 -0.011442
8.80778 4.03698 2.24777 -0.000215 0.000414 -0.006425
7.74389 4.71401 2.85193 0.010201 -0.002667 -0.001209
7.62970 4.75471 4.23991 -0.007582 0.011633 -0.000112
8.58491 4.09695 5.02782 -0.006333 0.005407 -0.010758
9.64258 3.41781 4.43638 0.006820 -0.004691 0.002800
5.39990 5.36986 5.42044 -0.013076 0.001090 -0.005303
5.12223 6.50883 6.37002 0.008499 -0.003783 -0.011155
6.23012 7.36495 6.36085 0.001125 -0.003487 -0.000773
7.17694 6.87747 5.33559 0.000658 -0.000791 -0.012508
6.37377 8.44595 7.22691 0.001459 0.006398 0.001660
5.30317 8.65143 8.08482 -0.011323 0.003721 0.007904
4.15138 7.86241 8.04769 0.004568 -0.001425 0.000172
4.02944 6.75792 7.20107 -0.006199 0.000325 -0.000116
3.15080 8.48061 8.96479 0.002741 0.003899 0.004924
5.10299 9.75184 9.05728 0.003054 0.001034 -0.004643
3.04286 10.77017 10.04109 -0.003171 -0.010379 -0.006575
1.67862 10.92585 9.77317 -0.006430 -0.006946 -0.001408
1.01114 12.09435 10.13142 -0.003574 -0.008209 -0.004734
1.71752 13.17109 10.67490 -0.010629 0.002562 -0.001504
3.04799 12.97192 11.05766 -0.000249 0.000802 0.001820
3.70366 11.77591 10.76714 0.004765 -0.003096 0.006047
1.51734 3.61271 10.06560 -0.000807 -0.002325 0.015943
0.10960 3.05868 10.24523 0.020443 -0.001902 -0.020063
12.57734 3.59545 9.26978 0.000433 -0.007163 0.012921
12.96757 4.30233 8.18365 -0.001323 -0.008662 -0.003880
0.90354 4.51350 7.88612 -0.019474 -0.001839 -0.012357
1.86858 4.15565 8.76270 0.019855 0.003763 -0.005391
11.08477 5.87718 7.98286 -0.008800 -0.004571 0.001185
10.87274 6.99784 7.06206 0.002815 0.008418 0.003118
11.51037 6.70522 5.84783 -0.009850 0.010132 -0.010194
12.29220 5.45762 6.03444 -0.005698 0.003162 0.002294
11.38093 7.52615 4.73024 0.003113 -0.003542 -0.013415
10.62525 8.67475 4.94258 -0.002955 0.012432 -0.008180
10.10752 9.01320 6.19449 -0.003451 -0.005392 -0.003694
10.19052 8.18182 7.29936 -0.010658 0.010981 0.009676
9.32915 10.26021 6.06626 -0.000643 -0.009687 -0.005610
10.09001 9.65507 3.96070 -0.004038 -0.001682 -0.004880
8.61126 11.68944 4.17892 0.005139 -0.017642 0.001043
7.82324 11.58043 3.02887 -0.001075 0.005257 0.005138
7.04066 12.65662 2.60881 -0.000964 0.003590 -0.002257
7.04795 0.37552 3.35191 -0.001006 -0.009861 -0.005536
7.87822 0.49568 4.47192 0.008020 -0.001233 0.006920
8.66039 12.90127 4.88078 -0.005228 -0.000485 -0.002597
5.59640 1.73310 1.95423 0.014114 0.001440 0.009659
4.41478 2.47049 2.07301 0.001373 0.000272 0.005563
3.75484 2.87492 0.91580 -0.007943 0.007968 -0.005447
4.25602 2.53955 13.19225 -0.003831 -0.010884 0.012831
5.43497 1.80011 13.09775 0.012546 -0.005472 -0.006145
6.12558 1.40319 0.70470 -0.013540 0.006332 -0.019356
12.08379 6.86360 11.02613 0.001917 0.008523 -0.000585
3.38324 8.51010 1.86944 -0.000244 0.005545 0.000111
6.19398 2.15363 8.89988 -0.002312 0.000240 0.004506
8.42540 7.45657 12.39855 0.005949 0.007230 0.002143
13.38361 13.01851 4.43363 -0.000909 -0.006389 0.004487
12.26978 1.05706 10.94069 0.002485 -0.007711 0.000112
6.70843 5.62845 4.90866 0.006426 -0.017458 -0.003621
3.74853 9.65088 9.49916 -0.000438 -0.000696 0.004144
12.04495 5.03511 7.38579 0.008422 -0.000024 -0.009998
9.29956 10.56812 4.70214 0.009229 -0.001246 0.005511
3.79845 11.11631 6.75103 0.004846 0.007278 -0.003316
12.20110 4.85086 12.19012 -0.000882 -0.000129 0.002153
12.54938 8.96404 10.14291 0.003496 -0.005912 0.007889
3.07403 6.26772 2.49567 -0.004839 -0.001550 -0.000595
3.33043 10.49584 0.61436 -0.002560 -0.003369 0.002026
12.28545 11.47847 12.73941 -0.011093 -0.014313 -0.010754
7.72484 1.04064 10.29289 -0.003859 0.002530 0.002169
4.83572 3.83623 8.00680 0.006545 -0.001105 0.002519
9.76664 5.75731 13.33790 -0.004564 -0.005227 -0.000583
6.54021 8.44663 11.39029 -0.003209 0.003213 0.005151
10.91617 2.78621 2.58229 -0.016288 0.009491 0.004293
11.92822 11.29649 5.08003 0.000391 0.002413 -0.000083
1.51802 1.25635 4.62721 0.002646 0.001044 -0.004252
10.33467 13.32143 10.34510 -0.003778 -0.000012 0.000580
2.30384 3.66521 11.01787 -0.001704 -0.000739 -0.005120
1.21933 0.98883 10.88837 0.003125 0.004349 0.009764
4.70288 4.41956 5.13140 -0.004285 -0.001678 0.000304
8.17684 7.43474 4.90362 -0.002654 0.005501 0.003351
2.01651 8.07310 9.18746 -0.003014 -0.003175 -0.000091
5.91114 10.59907 9.38937 -0.008873 -0.006921 0.003277
6.23506 1.45642 3.15053 -0.003347 -0.000488 -0.004958
10.53920 5.67857 9.06715 0.001640 -0.005060 0.002176
13.03075 4.88557 5.25223 -0.000728 -0.005415 0.005496
8.77546 10.88069 6.97054 -0.004084 0.008574 0.009752
10.23072 9.66933 2.75257 0.001240 -0.000076 0.012051
1.36721 9.90196 11.98573 -0.000511 0.004570 -0.003611
1.03938 5.27423 0.50887 0.001143 -0.003054 0.008567
5.22502 10.37465 2.43791 -0.004499 -0.001055 0.008504
5.39945 11.63544 4.57285 -0.013402 -0.012911 -0.004637
2.20980 9.25014 6.22290 0.004938 0.008960 -0.005246
2.04758 7.97950 4.09126 0.011976 0.016735 0.004583
6.51171 11.58596 6.74302 0.006678 -0.008014 -0.003144
7.53175 0.09945 7.77192 -0.006606 -0.000143 -0.002076
3.61934 1.73214 8.56023 0.003278 -0.000464 -0.001213
2.59374 13.16311 7.53755 -0.009682 -0.001154 -0.000559
5.42116 6.21724 9.69509 0.000895 0.000895 -0.004228
8.91144 3.29988 11.95541 -0.000954 0.001405 0.003226
10.26502 7.71501 0.79120 0.000917 0.001654 0.001908
12.01327 9.44550 0.89232 0.002046 0.002763 0.001520
10.21611 11.47935 11.08869 0.005936 0.002962 -0.002885
8.47851 9.73613 10.95087 -0.000076 0.002283 -0.006455
1.26837 11.84052 0.15339 0.001356 -0.000877 -0.000199
1.81752 12.53135 2.47771 -0.010097 -0.001003 -0.008595
11.07930 13.08056 3.27202 0.010954 -0.005133 -0.014864
10.53272 12.29202 0.99491 0.003253 -0.000835 -0.003438
1.48439 1.81320 7.65673 0.006006 0.005160 -0.003097
10.90730 12.23617 7.74037 -0.007361 -0.004246 -0.005218
9.79310 1.12357 11.97261 0.004368 0.001134 0.010377
9.14316 1.90705 0.67307 0.005925 0.001812 0.002194
13.26794 2.67591 1.62028 0.003087 0.001169 0.004671
0.47315 1.84396 12.93384 -0.008923 -0.001451 0.005476
8.92524 4.07493 1.16808 0.001349 -0.001890 0.002757
7.01690 5.24575 2.23576 0.007269 -0.006125 0.000948
8.50540 4.14286 6.11604 0.000682 -0.000809 0.010231
10.40032 2.91635 5.04070 -0.001782 0.004285 -0.007601
7.24652 9.09885 7.23731 -0.007293 -0.005763 -0.003726
3.13761 6.13549 7.18566 -0.005637 0.001760 -0.002735
1.10271 10.12603 9.31449 -0.001681 0.003349 0.003020
13.41199 12.11987 9.97367 -0.003385 0.002390 -0.002551
3.57889 0.30093 11.57398 0.005730 0.011968 0.006267
4.74430 11.65429 11.05424 0.005532 0.003831 0.006543
13.26865 3.36408 11.25888 -0.004942 0.007415 0.018463
11.52204 3.44076 9.48920 -0.008742 -0.002605 0.000122
1.16676 4.99113 6.94218 0.005764 -0.001350 -0.002917
2.92074 4.36114 8.56846 0.001357 -0.008305 -0.001721
11.80896 7.27107 3.76037 -0.001382 -0.003006 -0.005789
9.74388 8.43147 8.26199 -0.003836 0.000002 0.006105
7.79659 10.64089 2.47754 0.004869 -0.000518 0.002431
6.39167 12.54369 1.74192 -0.002288 -0.002148 -0.001513
7.86591 1.43316 5.02368 0.002125 0.006409 0.006482
9.28203 12.99292 5.76889 0.006286 -0.001019 0.000791
4.04660 2.73083 3.06605 -0.000080 0.003601 0.014415
2.84032 3.46500 1.00392 0.019796 -0.011442 0.004805
5.83621 1.51415 12.12465 -0.009378 0.000458 0.013995
7.05922 0.84928 0.61567 -0.003286 -0.000015 -0.000648
11.30481 6.60756 10.41030 0.007976 -0.002965 0.002790
3.72356 2.85683 12.29823 -0.007459 0.001607 -0.008168
-----------------------------------------------------------------------------------
total drift: 0.009882 -0.017914 0.068975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6354705554 eV
energy without entropy= -1428.6836175370 energy(sigma->0) = -1428.65151955
d Force = 0.5465367E-03[ 0.317E-03, 0.776E-03] d Energy = 0.6073473E-03-0.608E-04
d Force =-0.1112098E+01[-0.111E+01,-0.111E+01] d Ewald =-0.1112098E+01 0.247E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000607 1 .order -0.000547 -0.000776 -0.000317
(g-gl).g = 0.253E-02 g.g = 0.272E-02 gl.gl = 0.230E-02
g(Force) = 0.272E-02 g(Stress)= 0.000E+00 ortho = 0.282E-03
gamma = 1.09886
trial = 0.25598
opt step = 0.34168 (harmonic = 0.43256) maximal distance =0.00251679
next E = -1428.635526 (d E = -0.00066)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.6441595E-04 (-0.3694421E-02)
number of electron 692.0000019 magnetization
augmentation part 29.5116220 magnetization
free energy = -0.142863553396E+04 energy without entropy= -0.142868371943E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.6281285E-04 (-0.7844944E-04)
number of electron 692.0000019 magnetization
augmentation part 29.5116251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
0.9669
free energy = -0.142863559677E+04 energy without entropy= -0.142868373946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 103( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3876587E-05 (-0.1782024E-05)
number of electron 692.0000019 magnetization
augmentation part 29.5116251 magnetization
free energy = -0.142863559290E+04 energy without entropy= -0.142868375074E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1543 2 -55.2492 3 -55.2672 4 -57.1747 5 -55.1134
6 -55.3184 7 -55.3337 8 -55.2176 9 -57.2578 10 -57.2797
11 -55.3703 12 -54.4522 13 -54.3346 14 -55.8833 15 -54.3861
16 -54.5032 17 -55.6885 18 -54.2672 19 -54.3690 20 -55.4067
21 -54.4226 22 -54.2596 23 -57.4275 24 -55.5366 25 -55.5320
26 -57.4686 27 -55.4347 28 -55.5401 29 -55.5081 30 -55.3561
31 -57.4048 32 -57.4465 33 -55.3202 34 -54.1309 35 -54.0813
36 -55.4454 37 -53.8939 38 -54.1522 39 -55.5843 40 -54.1502
41 -54.3217 42 -55.2670 43 -54.2811 44 -54.1390 45 -57.3214
46 -55.3467 47 -55.4256 48 -57.3094 49 -55.2922 50 -55.4972
51 -55.2683 52 -55.2135 53 -56.9572 54 -57.5110 55 -55.3803
56 -54.2119 57 -54.3030 58 -55.7115 59 -54.1834 60 -54.2823
61 -55.9909 62 -54.4012 63 -54.5713 64 -55.4125 65 -54.6717
66 -54.5156 67 -57.2283 68 -55.3992 69 -55.3984 70 -57.2889
71 -55.2404 72 -55.3409 73 -55.3920 74 -55.3211 75 -57.3309
76 -57.1718 77 -55.3163 78 -54.1830 79 -54.2383 80 -55.7614
81 -54.1476 82 -54.1951 83 -56.4690 84 -55.0536 85 -55.0426
86 -56.0608 87 -55.1968 88 -54.6363 89 -57.8881 90 -55.6145
91 -55.6201 92 -57.7348 93 -55.4263 94 -55.4564 95 -55.4367
96 -55.4153 97 -57.3608 98 -57.3080 99 -55.4570 100 -54.5520
101 -54.4374 102 -55.8760 103 -54.3213 104 -54.5290 105 -55.4726
106 -53.8003 107 -53.8648 108 -53.6562 109 -53.9854 110 -54.0592
111 -70.2724 112 -70.6376 113 -70.9063 114 -70.8760 115 -70.7003
116 -70.5771 117 -70.6067 118 -70.6997 119 -71.2046 120 -70.8075
121 -77.2710 122 -75.8449 123 -75.8194 124 -75.9591 125 -76.0151
126 -76.8737 127 -76.1024 128 -76.1892 129 -76.1435 130 -76.1499
131 -77.3048 132 -76.1010 133 -75.9446 134 -75.5392 135 -75.7700
136 -77.1967 137 -75.8584 138 -76.0235 139 -76.0145 140 -75.8805
141 -77.1449 142 -76.7088 143 -76.4597 144 -76.0755 145 -75.9985
146 -37.9655 147 -38.1294 148 -37.6322 149 -37.6389 150 -37.7643
151 -37.7758 152 -37.4849 153 -37.5235 154 -37.7642 155 -37.6654
156 -38.4108 157 -38.2198 158 -37.2871 159 -37.4144 160 -36.9792
161 -37.2951 162 -37.3397 163 -37.4314 164 -37.5788 165 -37.4479
166 -38.3023 167 -38.1298 168 -37.2437 169 -37.7261 170 -37.4180
171 -37.4440 172 -37.6384 173 -37.7319 174 -38.0410 175 -37.8642
176 -38.1804 177 -38.2701 178 -37.2777 179 -37.6887 180 -37.3869
181 -37.2091 182 -37.8988 183 -38.1212 184 -38.1993 185 -37.7536
186 -38.3382 187 -38.3720 188 -37.7100 189 -37.7536 190 -37.6086
191 -37.8218 192 -36.8952 193 -37.0566 194 -37.3259 195 -37.5856
196 -39.8404 197 -36.8111
E-fermi : -0.4000 XC(G=0): -7.3460 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0002 2.00000
2 -22.6794 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3825.90604 114.08349 -2844.10371 -151.89648 2271.17457 1167.37245
Hartree 6018.89373 9692.70788 6591.20959 -290.99820 1163.15226 234.61136
E(xc) -2772.82727 -2774.56216 -2771.92685 1.06464 5.78902 4.98899
Local -10828.04274-18530.05257-12429.45041 471.12315 -3362.69132 -1320.26164
n-local -1259.68269 -1258.81850 -1258.40497 -8.28999 0.21575 -5.30588
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Kinetic 11614.67601 11705.64521 11657.85627 -18.60371 -81.08994 -77.14736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9772064 -15.8407582 -18.1743564 2.0179974 -1.1803838 4.4524534
in kB -13.0288173 -10.3310913 -11.8530270 1.3161059 -0.7698276 2.9038195
external PRESSURE = -11.7376452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.388E+02 -.232E+02 0.339E+01 -.428E+02 0.266E+02 -.605E+01 0.405E+01 -.338E+01 0.266E+01 -.615E-03 -.213E-03 0.577E-03
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0.648E+02 0.181E+02 0.125E+02 -.690E+02 -.202E+02 -.162E+02 0.417E+01 0.215E+01 0.376E+01 0.383E-03 -.348E-03 -.137E-03
0.651E+02 0.125E+02 -.880E+01 -.707E+02 -.127E+02 0.103E+02 0.557E+01 0.216E+00 -.153E+01 0.420E-03 -.225E-03 -.943E-05
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0.123E+02 -.744E+01 0.424E+02 -.117E+02 0.774E+01 -.483E+02 -.688E+00 -.302E+00 0.589E+01 0.606E-03 0.285E-03 -.147E-03
0.487E+02 -.343E+02 0.473E+02 -.526E+02 0.371E+02 -.506E+02 0.389E+01 -.281E+01 0.327E+01 0.137E-03 0.864E-03 0.606E-04
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0.551E+02 0.309E+01 0.315E+02 -.607E+02 -.495E+01 -.359E+02 0.554E+01 0.186E+01 0.435E+01 0.252E-03 0.440E-03 0.219E-03
0.105E+02 -.183E+02 0.165E+02 -.135E+02 0.200E+02 -.214E+02 0.298E+01 -.178E+01 0.485E+01 -.115E-03 0.503E-03 -.899E-03
-----------------------------------------------------------------------------------------------
0.112E+02 0.389E+01 0.593E+02 0.794E-12 0.171E-11 0.714E-12 -.112E+02 -.392E+01 -.593E+02 0.262E-01 0.729E-02 0.499E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62011 5.97565 11.94866 0.001840 0.005127 0.000456
0.30680 6.68181 12.55568 -0.002699 0.006697 -0.010793
0.39807 7.95269 11.96908 -0.008667 -0.008869 -0.006995
12.79373 8.06142 10.93141 -0.006750 -0.009719 -0.001200
1.32023 8.89825 12.40286 0.004629 0.007763 -0.002119
2.12404 8.49101 13.46144 -0.001748 0.000681 0.001101
2.04240 7.21330 0.49521 -0.002139 -0.003750 0.002593
1.13883 6.25711 0.04785 -0.004014 -0.013030 0.004919
2.88162 7.19174 1.72016 0.006033 -0.005012 0.004491
3.01473 9.32611 0.76460 0.007606 -0.000382 -0.004692
3.64466 9.09410 3.13979 0.004209 0.002326 0.006118
4.58730 10.11092 3.27943 0.007108 0.009794 -0.000591
4.68120 10.82253 4.47727 0.013323 0.008258 -0.004202
3.82644 10.49461 5.52772 -0.000510 0.005190 0.009730
2.88717 9.46383 5.39520 -0.012419 -0.004594 0.013142
2.79592 8.76433 4.20591 -0.013550 -0.004392 0.000611
4.47993 12.28993 7.05483 -0.003425 -0.013653 0.006488
5.86824 12.38990 7.09217 -0.007288 0.007170 -0.003297
6.44834 0.04357 7.67682 -0.002066 0.001355 0.011953
5.63565 1.04634 8.20739 0.007441 0.009156 -0.002278
4.24344 0.95401 8.12674 0.007062 0.004644 0.013255
3.67080 13.30750 7.54745 0.000770 -0.006488 -0.009920
7.16604 2.06143 9.93046 -0.000111 0.004062 -0.005248
7.29400 3.43520 10.48911 -0.000509 0.011523 0.010557
6.35588 4.25556 9.85453 -0.004771 -0.007680 -0.005217
5.67604 3.45810 8.81211 0.006905 -0.002916 -0.003117
6.16549 5.59279 10.18663 0.002769 0.011209 0.002274
7.03183 6.07468 11.15940 -0.000682 0.006525 -0.003408
7.99280 5.26353 11.76773 0.005896 -0.000546 0.004391
8.14701 3.91278 11.47799 0.000580 -0.007472 0.002044
8.85098 6.11823 12.61593 0.000299 0.005917 0.004347
7.23623 7.47070 11.62738 -0.003671 0.005032 -0.005257
9.28676 8.57347 12.60147 0.003780 -0.001084 0.003318
10.26448 8.51880 0.06276 0.010418 0.014614 -0.002273
11.25776 9.48807 0.10964 -0.002504 0.010309 -0.005333
11.25395 10.53639 12.73034 0.009998 -0.002100 0.001247
10.24289 10.63547 11.77474 0.004642 -0.005714 0.003663
9.26132 9.65223 11.70361 0.023817 0.016375 -0.007354
12.60108 11.97481 0.45916 0.007426 0.009885 -0.003736
0.46744 12.10307 0.84400 0.005927 -0.003337 -0.002698
0.77775 12.50078 2.15003 0.006485 0.007302 0.018917
13.21213 12.80462 3.03438 -0.005127 -0.005127 -0.011479
11.88099 12.78445 2.59468 0.002780 0.009483 0.013334
11.57046 12.35663 1.32007 -0.016220 -0.000802 -0.000143
12.54386 12.32531 5.32511 0.006272 0.005350 -0.011136
12.60019 13.03632 6.60725 0.003972 0.001037 0.007988
0.19114 0.47695 6.54689 -0.004264 -0.009409 -0.002304
0.67855 0.52835 5.12452 0.004587 -0.001284 -0.004201
0.61413 1.15966 7.68386 0.001747 -0.000660 0.013914
13.31191 0.95910 8.83110 -0.005507 0.003401 -0.006431
12.14243 0.20443 8.80288 0.004990 0.002735 -0.006115
11.77452 12.89804 7.71105 -0.015381 -0.008454 -0.001147
11.44503 0.31306 10.09594 0.001865 0.010997 0.010247
0.04256 1.48385 10.24557 -0.002996 -0.007952 -0.009895
11.91078 1.47472 12.25690 -0.013168 0.009425 0.002438
10.55973 1.49348 12.65160 0.006010 -0.006091 -0.000377
10.19264 1.94210 0.38168 -0.012910 -0.006714 -0.014984
11.16345 2.40503 1.27116 -0.001141 -0.007731 0.006188
12.50976 2.36162 0.90126 0.005118 0.000397 -0.006432
12.88473 1.88882 13.18492 0.005044 -0.005981 -0.006491
9.76850 3.39674 3.03874 -0.002578 -0.001961 -0.010460
8.80756 4.03700 2.24766 0.001858 -0.001767 -0.006112
7.74364 4.71395 2.85175 0.010908 -0.004845 0.001168
7.62945 4.75466 4.23978 -0.008858 0.010991 -0.004181
8.58473 4.09702 5.02765 -0.006516 0.005694 -0.012126
9.64249 3.41795 4.43633 0.006003 -0.004046 -0.001715
5.39965 5.36985 5.42020 -0.014696 0.000486 -0.005965
5.12196 6.50884 6.36982 0.008238 -0.005311 -0.013990
6.22988 7.36488 6.36059 -0.000721 -0.001268 0.000498
7.17672 6.87745 5.33540 -0.002853 -0.003460 -0.012042
6.37354 8.44586 7.22671 0.002519 0.008031 0.001379
5.30297 8.65135 8.08469 -0.011218 0.003438 0.006090
4.15118 7.86234 8.04758 0.004653 -0.002813 -0.001682
4.02920 6.75786 7.20091 -0.007426 0.000834 0.000077
3.15066 8.48045 8.96466 -0.000723 0.004160 0.006088
5.10274 9.75175 9.05710 0.007446 0.004016 -0.004525
3.04268 10.77001 10.04106 -0.005593 -0.011441 -0.008170
1.67841 10.92573 9.77311 -0.006272 -0.008204 -0.000894
1.01093 12.09420 10.13141 -0.003814 -0.009479 -0.004966
1.71738 13.17090 10.67491 -0.013053 0.003340 -0.001544
3.04783 12.97174 11.05763 -0.001141 0.000698 0.002487
3.70347 11.77575 10.76707 0.006976 -0.004038 0.007202
1.51765 3.61240 10.06543 -0.013050 -0.005062 -0.000643
0.10974 3.05849 10.24507 0.020718 0.000218 -0.014113
12.57740 3.59544 9.26983 0.001038 -0.009050 0.014792
12.96772 4.30224 8.18367 -0.012800 -0.009249 -0.003332
0.90331 4.51323 7.88597 -0.004331 -0.001784 -0.014825
1.86864 4.15528 8.76237 0.016738 0.001985 -0.007046
11.08469 5.87717 7.98303 -0.004725 -0.008654 0.000678
10.87271 6.99778 7.06220 0.001776 0.009655 0.003909
11.51028 6.70516 5.84798 -0.008835 0.009548 -0.012061
12.29202 5.45755 6.03452 0.000395 -0.002966 -0.002015
11.38080 7.52608 4.73034 0.003683 -0.005407 -0.013839
10.62516 8.67467 4.94263 -0.003605 0.013072 -0.007446
10.10753 9.01316 6.19454 -0.004131 -0.005560 -0.002859
10.19053 8.18180 7.29942 -0.012361 0.011866 0.013353
9.32914 10.26013 6.06639 -0.001365 -0.007635 -0.006975
10.08992 9.65498 3.96077 -0.005636 0.000695 -0.003329
8.61128 11.68943 4.17904 0.003321 -0.015167 0.001016
7.82325 11.58047 3.02899 0.002387 0.000549 0.007724
7.04080 12.65657 2.60890 -0.001133 0.009851 0.001030
7.04813 0.37552 3.35189 0.002561 -0.012112 -0.001715
7.87833 0.49577 4.47199 0.008947 -0.007150 0.001790
8.66044 12.90129 4.88085 -0.004901 -0.001531 -0.001956
5.59655 1.73308 1.95420 0.011748 0.004398 0.011833
4.41501 2.47065 2.07316 0.003791 -0.002264 0.003250
3.75484 2.87501 0.91603 -0.006954 0.007148 -0.005156
4.25577 2.53944 13.19245 -0.006949 -0.009096 0.014815
5.43453 1.80004 13.09788 0.018215 -0.009229 -0.008434
6.12551 1.40314 0.70466 -0.015736 0.007285 -0.016085
12.08391 6.86349 11.02625 0.001886 0.003380 0.001577
3.38313 8.51025 1.86962 -0.000658 0.005736 0.001797
6.19408 2.15374 8.90001 -0.002815 -0.000315 0.003627
8.42558 7.45678 12.39846 0.006221 0.008358 0.001488
13.38367 13.01849 4.43355 -0.001525 -0.006737 0.007637
12.26965 1.05711 10.94077 0.001162 -0.010283 -0.007346
6.70814 5.62841 4.90834 0.004011 -0.015867 -0.002886
3.74837 9.65072 9.49904 -0.003893 -0.000275 0.005152
12.04493 5.03493 7.38588 0.005335 0.003833 -0.010814
9.29944 10.56812 4.70228 0.012350 -0.005767 0.005980
3.79849 11.11649 6.75115 0.005467 0.007770 -0.004496
12.20125 4.85067 12.19028 0.001954 0.002049 0.002955
12.54946 8.96386 10.14294 0.005173 -0.008035 0.009365
3.07394 6.26787 2.49599 -0.006657 0.001759 -0.000087
3.33061 10.49580 0.61427 -0.000821 -0.002058 0.001348
12.28580 11.47849 12.73936 -0.011092 -0.015321 -0.010456
7.72450 1.04069 10.29341 -0.004955 -0.001000 0.007040
4.83608 3.83640 8.00663 0.008057 0.000568 -0.000386
9.76666 5.75754 13.33804 -0.003735 -0.004118 0.000936
6.54050 8.44682 11.38991 -0.000090 0.004354 0.002334
10.91606 2.78631 2.58215 -0.016601 0.011276 0.006803
11.92817 11.29654 5.07988 -0.000774 0.001731 -0.000579
1.51815 1.25621 4.62728 0.004141 0.000524 -0.003254
10.33442 13.32156 10.34494 -0.004090 0.002112 -0.000557
2.30412 3.66474 11.01736 0.010860 -0.003695 0.005393
1.21914 0.98864 10.88840 0.003627 0.002003 0.010177
4.70259 4.41954 5.13121 -0.005572 0.000116 -0.001047
8.17668 7.43461 4.90364 -0.000058 0.006694 0.001610
2.01634 8.07289 9.18732 -0.001706 -0.003458 -0.001528
5.91092 10.59908 9.38910 -0.012136 -0.007501 0.000534
6.23543 1.45644 3.15054 -0.007254 0.004212 -0.008075
10.53925 5.67852 9.06736 0.002206 -0.004284 0.002624
13.03054 4.88543 5.25212 -0.007302 -0.002920 0.009582
8.77553 10.88064 6.97068 -0.003606 0.008331 0.011546
10.23057 9.66931 2.75266 0.000335 -0.000482 0.011640
1.36730 9.90187 11.98569 -0.000297 0.003191 -0.002715
1.03940 5.27425 0.50925 0.001423 -0.000225 0.007576
5.22501 10.37475 2.43817 -0.003868 -0.001000 0.007118
5.39959 11.63554 4.57297 -0.015215 -0.014962 -0.004579
2.20962 9.25047 6.22297 0.007808 0.010332 -0.007688
2.04737 7.97985 4.09137 0.012799 0.017721 0.005144
6.51172 11.58607 6.74313 0.008125 -0.009367 -0.003341
7.53181 0.09944 7.77206 -0.004674 0.000371 -0.001520
3.61944 1.73222 8.56041 0.003303 -0.000131 -0.001055
2.59385 13.16327 7.53768 -0.011165 -0.001562 -0.000293
5.42161 6.21750 9.69470 0.001162 0.000994 -0.004149
8.91128 3.29997 11.95584 -0.001992 0.002067 0.002888
10.26499 7.71542 0.79128 0.000871 0.000458 0.002905
12.01327 9.44581 0.89241 0.003759 0.002212 0.003519
10.21674 11.47927 11.08835 0.005996 0.003860 -0.004091
8.47904 9.73616 10.95047 0.000344 0.002250 -0.006246
1.26879 11.84047 0.15355 0.002312 -0.001173 -0.001927
1.81769 12.53131 2.47772 -0.007562 -0.000857 -0.007378
11.07949 13.08067 3.27177 0.011368 -0.004981 -0.014898
10.53297 12.29219 0.99468 0.005742 -0.000366 -0.002742
1.48446 1.81297 7.65680 0.006535 0.005333 -0.003108
10.90718 12.23619 7.74019 -0.005805 -0.002952 -0.004959
9.79301 1.12376 11.97268 0.003148 0.000370 0.008443
9.14300 1.90722 0.67298 0.007823 0.001745 0.001772
13.26796 2.67582 1.62016 0.001883 0.000877 0.004340
0.47302 1.84389 12.93383 -0.007608 -0.001404 0.005462
8.92514 4.07483 1.16799 0.000812 -0.001409 0.002461
7.01672 5.24555 2.23551 0.005348 -0.004848 0.000118
8.50523 4.14303 6.11574 0.000415 -0.000723 0.014588
10.40024 2.91659 5.04059 -0.000091 0.003380 -0.005755
7.24637 9.09878 7.23711 -0.009149 -0.006926 -0.003681
3.13734 6.13540 7.18560 -0.004461 0.002588 -0.002930
1.10249 10.12591 9.31441 -0.001258 0.003823 0.003526
13.41175 12.11974 9.97366 -0.002287 0.002456 -0.002090
3.57875 0.30072 11.57396 0.005808 0.012189 0.006462
4.74415 11.65410 11.05416 0.004324 0.003943 0.006337
13.26898 3.36399 11.25892 -0.004017 0.006349 0.014271
11.52208 3.44075 9.48952 -0.006469 -0.001653 -0.001200
1.16665 4.99082 6.94189 0.003887 -0.003290 0.000616
2.92078 4.36067 8.56799 0.001669 -0.008370 -0.002671
11.80880 7.27097 3.76044 -0.001587 -0.003107 -0.004940
9.74381 8.43149 8.26212 -0.002287 -0.000582 0.003246
7.79661 10.64086 2.47776 0.004728 -0.000066 0.002407
6.39188 12.54375 1.74209 -0.004142 -0.002905 -0.004514
7.86612 1.43311 5.02370 0.001638 0.010460 0.008482
9.28202 12.99282 5.76907 0.005782 -0.000642 -0.000060
4.04693 2.73109 3.06616 0.000144 0.003849 0.016008
2.84031 3.46506 1.00427 0.020463 -0.011329 0.004866
5.83571 1.51380 12.12480 -0.010642 0.001424 0.014510
7.05911 0.84920 0.61556 -0.003447 -0.000118 -0.001287
11.30495 6.60728 10.41034 0.009909 -0.001792 0.004413
3.72316 2.85661 12.29857 -0.007807 0.001598 -0.009133
-----------------------------------------------------------------------------------
total drift: -0.005212 -0.028223 0.042040
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6355928953 eV
energy without entropy= -1428.6837507381 energy(sigma->0) = -1428.65164551
d Force = 0.1075636E-03[ 0.109E-03, 0.106E-03] d Energy = 0.1223398E-03-0.148E-04
d Force =-0.3719049E+00[-0.372E+00,-0.372E+00] d Ewald =-0.3719049E+00-0.766E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9495089E-04 (-0.1456145E-01)
number of electron 692.0000017 magnetization
augmentation part 29.5118418 magnetization
free energy = -0.142863550182E+04 energy without entropy= -0.142868358097E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2328686E-03 (-0.2981358E-03)
number of electron 692.0000017 magnetization
augmentation part 29.5119017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
0.9987
free energy = -0.142863573469E+04 energy without entropy= -0.142868379071E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1681905E-04 (-0.7453568E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5118504 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
0.9733 2.0406
free energy = -0.142863571787E+04 energy without entropy= -0.142868378021E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 104( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.6249320E-06 (-0.3662547E-05)
number of electron 692.0000017 magnetization
augmentation part 29.5118504 magnetization
free energy = -0.142863571850E+04 energy without entropy= -0.142868369401E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1548 2 -55.2497 3 -55.2680 4 -57.1749 5 -55.1143
6 -55.3190 7 -55.3342 8 -55.2181 9 -57.2583 10 -57.2803
11 -55.3709 12 -54.4526 13 -54.3349 14 -55.8832 15 -54.3867
16 -54.5038 17 -55.6881 18 -54.2670 19 -54.3687 20 -55.4067
21 -54.4225 22 -54.2594 23 -57.4271 24 -55.5362 25 -55.5316
26 -57.4683 27 -55.4346 28 -55.5400 29 -55.5080 30 -55.3560
31 -57.4050 32 -57.4463 33 -55.3205 34 -54.1309 35 -54.0812
36 -55.4458 37 -53.8939 38 -54.1524 39 -55.5846 40 -54.1497
41 -54.3210 42 -55.2669 43 -54.2809 44 -54.1393 45 -57.3213
46 -55.3468 47 -55.4258 48 -57.3091 49 -55.2926 50 -55.4975
51 -55.2686 52 -55.2137 53 -56.9579 54 -57.5109 55 -55.3800
56 -54.2113 57 -54.3027 58 -55.7115 59 -54.1833 60 -54.2820
61 -55.9911 62 -54.4007 63 -54.5703 64 -55.4121 65 -54.6714
66 -54.5156 67 -57.2275 68 -55.3991 69 -55.3984 70 -57.2893
71 -55.2412 72 -55.3412 73 -55.3918 74 -55.3207 75 -57.3306
76 -57.1723 77 -55.3171 78 -54.1833 79 -54.2385 80 -55.7621
81 -54.1484 82 -54.1959 83 -56.4688 84 -55.0533 85 -55.0427
86 -56.0603 87 -55.1963 88 -54.6353 89 -57.8890 90 -55.6153
91 -55.6209 92 -57.7346 93 -55.4271 94 -55.4569 95 -55.4370
96 -55.4159 97 -57.3600 98 -57.3085 99 -55.4549 100 -54.5506
101 -54.4353 102 -55.8738 103 -54.3189 104 -54.5275 105 -55.4707
106 -53.7991 107 -53.8642 108 -53.6544 109 -53.9846 110 -54.0582
111 -70.2729 112 -70.6384 113 -70.9059 114 -70.8764 115 -70.6999
116 -70.5773 117 -70.6060 118 -70.7006 119 -71.2040 120 -70.8066
121 -77.2708 122 -75.8447 123 -75.8196 124 -75.9589 125 -76.0157
126 -76.8731 127 -76.1028 128 -76.1895 129 -76.1436 130 -76.1495
131 -77.3066 132 -76.1009 133 -75.9442 134 -75.5389 135 -75.7732
136 -77.1981 137 -75.8568 138 -76.0254 139 -76.0131 140 -75.8808
141 -77.1416 142 -76.7093 143 -76.4584 144 -76.0748 145 -75.9997
146 -37.9653 147 -38.1283 148 -37.6337 149 -37.6380 150 -37.7629
151 -37.7763 152 -37.4859 153 -37.5240 154 -37.7641 155 -37.6667
156 -38.4107 157 -38.2187 158 -37.2879 159 -37.4157 160 -36.9802
161 -37.2950 162 -37.3399 163 -37.4320 164 -37.5788 165 -37.4469
166 -38.3028 167 -38.1287 168 -37.2444 169 -37.7248 170 -37.4171
171 -37.4448 172 -37.6382 173 -37.7325 174 -38.0429 175 -37.8657
176 -38.1795 177 -38.2688 178 -37.2771 179 -37.6885 180 -37.3881
181 -37.2090 182 -37.8968 183 -38.1207 184 -38.1966 185 -37.7533
186 -38.3384 187 -38.3705 188 -37.7091 189 -37.7550 190 -37.6098
191 -37.8198 192 -36.8948 193 -37.0562 194 -37.3244 195 -37.5858
196 -39.8392 197 -36.8120
E-fermi : -0.3992 XC(G=0): -7.3459 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9992 2.00000
2 -22.6800 2.00000
3 -22.6629 2.00000
4 -22.6257 2.00000
5 -22.6141 2.00000
6 -22.5751 2.00000
7 -22.5643 2.00000
8 -22.5408 2.00000
9 -22.4734 2.00000
10 -22.4484 2.00000
11 -22.4121 2.00000
12 -22.4033 2.00000
13 -22.3488 2.00000
14 -22.2923 2.00000
15 -22.2253 2.00000
16 -22.1023 2.00000
17 -22.0830 2.00000
18 -21.9867 2.00000
19 -21.9348 2.00000
20 -21.9069 2.00000
21 -21.8767 2.00000
22 -21.8642 2.00000
23 -21.8005 2.00000
24 -21.7411 2.00000
25 -21.5163 2.00000
26 -20.2886 2.00000
27 -19.9537 2.00000
28 -19.8907 2.00000
29 -19.8771 2.00000
30 -19.7761 2.00000
31 -19.7472 2.00000
32 -19.7364 2.00000
33 -19.6986 2.00000
34 -19.6543 2.00000
35 -19.3827 2.00000
36 -18.1754 2.00000
37 -18.1047 2.00000
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40 -17.7631 2.00000
41 -17.2913 2.00000
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47 -16.7700 2.00000
48 -16.6909 2.00000
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51 -16.0288 2.00000
52 -15.9581 2.00000
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54 -15.7576 2.00000
55 -15.6312 2.00000
56 -15.3706 2.00000
57 -15.2822 2.00000
58 -15.2536 2.00000
59 -15.0724 2.00000
60 -15.0176 2.00000
61 -14.9985 2.00000
62 -14.7876 2.00000
63 -14.7561 2.00000
64 -14.7266 2.00000
65 -14.4265 2.00000
66 -14.3399 2.00000
67 -14.2911 2.00000
68 -14.2298 2.00000
69 -14.1994 2.00000
70 -14.1804 2.00000
71 -14.0940 2.00000
72 -14.0274 2.00000
73 -13.9914 2.00000
74 -13.9759 2.00000
75 -13.9299 2.00000
76 -13.8696 2.00000
77 -13.7149 2.00000
78 -13.6477 2.00000
79 -13.4939 2.00000
80 -13.3868 2.00000
81 -13.0483 2.00000
82 -12.9249 2.00000
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84 -12.7891 2.00000
85 -12.6648 2.00000
86 -12.5752 2.00000
87 -12.5548 2.00000
88 -12.5093 2.00000
89 -12.4508 2.00000
90 -12.2901 2.00000
91 -12.1765 2.00000
92 -12.0058 2.00000
93 -11.9705 2.00000
94 -11.7519 2.00000
95 -11.7070 2.00000
96 -11.6251 2.00000
97 -11.4703 2.00000
98 -11.4546 2.00000
99 -11.3272 2.00000
100 -11.2096 2.00000
101 -11.1701 2.00000
102 -11.0727 2.00000
103 -11.0457 2.00000
104 -10.9970 2.00000
105 -10.9837 2.00000
106 -10.8993 2.00000
107 -10.8359 2.00000
108 -10.6942 2.00000
109 -10.6580 2.00000
110 -10.5734 2.00000
111 -10.5499 2.00000
112 -10.5315 2.00000
113 -10.4235 2.00000
114 -10.3807 2.00000
115 -10.3421 2.00000
116 -10.2734 2.00000
117 -10.2678 2.00000
118 -10.2081 2.00000
119 -10.1850 2.00000
120 -10.1120 2.00000
121 -10.0566 2.00000
122 -10.0079 2.00000
123 -9.9215 2.00000
124 -9.8012 2.00000
125 -9.7128 2.00000
126 -9.5777 2.00000
127 -9.4771 2.00000
128 -9.4189 2.00000
129 -9.3298 2.00000
130 -9.2187 2.00000
131 -9.1768 2.00000
132 -9.1181 2.00000
133 -9.1018 2.00000
134 -9.0454 2.00000
135 -8.9520 2.00000
136 -8.8632 2.00000
137 -8.8182 2.00000
138 -8.8013 2.00000
139 -8.7874 2.00000
140 -8.7124 2.00000
141 -8.7040 2.00000
142 -8.4670 2.00000
143 -8.4019 2.00000
144 -8.3559 2.00000
145 -8.2858 2.00000
146 -8.1463 2.00000
147 -8.1102 2.00000
148 -8.0784 2.00000
149 -8.0169 2.00000
150 -7.9041 2.00000
151 -7.8693 2.00000
152 -7.8501 2.00000
153 -7.8033 2.00000
154 -7.7831 2.00000
155 -7.7146 2.00000
156 -7.6745 2.00000
157 -7.6285 2.00000
158 -7.5772 2.00000
159 -7.5335 2.00000
160 -7.4289 2.00000
161 -7.3971 2.00000
162 -7.3454 2.00000
163 -7.3022 2.00000
164 -7.2170 2.00000
165 -7.1930 2.00000
166 -7.1574 2.00000
167 -7.1442 2.00000
168 -7.1216 2.00000
169 -7.1184 2.00000
170 -7.1022 2.00000
171 -7.0537 2.00000
172 -7.0320 2.00000
173 -7.0177 2.00000
174 -7.0032 2.00000
175 -6.9642 2.00000
176 -6.9362 2.00000
177 -6.9127 2.00000
178 -6.8905 2.00000
179 -6.8544 2.00000
180 -6.8244 2.00000
181 -6.8166 2.00000
182 -6.8002 2.00000
183 -6.7489 2.00000
184 -6.7430 2.00000
185 -6.6918 2.00000
186 -6.6836 2.00000
187 -6.6631 2.00000
188 -6.6355 2.00000
189 -6.5893 2.00000
190 -6.5692 2.00000
191 -6.5223 2.00000
192 -6.4822 2.00000
193 -6.4635 2.00000
194 -6.4399 2.00000
195 -6.3982 2.00000
196 -6.3873 2.00000
197 -6.3786 2.00000
198 -6.3606 2.00000
199 -6.3385 2.00000
200 -6.2962 2.00000
201 -6.2719 2.00000
202 -6.2266 2.00000
203 -6.1946 2.00000
204 -6.1781 2.00000
205 -6.1464 2.00000
206 -6.1245 2.00000
207 -6.1083 2.00000
208 -6.1050 2.00000
209 -6.0542 2.00000
210 -6.0252 2.00000
211 -6.0046 2.00000
212 -5.9966 2.00000
213 -5.9539 2.00000
214 -5.9444 2.00000
215 -5.9197 2.00000
216 -5.9103 2.00000
217 -5.8918 2.00000
218 -5.8692 2.00000
219 -5.8537 2.00000
220 -5.8306 2.00000
221 -5.7993 2.00000
222 -5.7717 2.00000
223 -5.7538 2.00000
224 -5.7129 2.00000
225 -5.6879 2.00000
226 -5.6822 2.00000
227 -5.6393 2.00000
228 -5.6228 2.00000
229 -5.5802 2.00000
230 -5.5503 2.00000
231 -5.5348 2.00000
232 -5.5168 2.00000
233 -5.5155 2.00000
234 -5.4606 2.00000
235 -5.4514 2.00000
236 -5.4033 2.00000
237 -5.3810 2.00000
238 -5.3598 2.00000
239 -5.3294 2.00000
240 -5.3076 2.00000
241 -5.2861 2.00000
242 -5.2599 2.00000
243 -5.2390 2.00000
244 -5.2019 2.00000
245 -5.1904 2.00000
246 -5.1745 2.00000
247 -5.1204 2.00000
248 -5.1060 2.00000
249 -5.0912 2.00000
250 -5.0819 2.00000
251 -5.0572 2.00000
252 -5.0117 2.00000
253 -4.9789 2.00000
254 -4.9629 2.00000
255 -4.9432 2.00000
256 -4.9199 2.00000
257 -4.8550 2.00000
258 -4.8419 2.00000
259 -4.8171 2.00000
260 -4.7846 2.00000
261 -4.7700 2.00000
262 -4.7401 2.00000
263 -4.6958 2.00000
264 -4.6463 2.00000
265 -4.6315 2.00000
266 -4.5632 2.00000
267 -4.4918 2.00000
268 -4.3969 2.00000
269 -4.3425 2.00000
270 -4.3203 2.00000
271 -4.3009 2.00000
272 -4.1516 2.00000
273 -4.1387 2.00000
274 -4.1129 2.00000
275 -4.0793 2.00000
276 -3.9941 2.00000
277 -3.9916 2.00000
278 -3.8660 2.00000
279 -3.8101 2.00000
280 -3.7074 2.00000
281 -3.6033 2.00000
282 -3.5621 2.00000
283 -3.4594 2.00000
284 -3.4503 2.00000
285 -3.4178 2.00000
286 -3.4095 2.00000
287 -3.2676 2.00000
288 -3.1430 2.00000
289 -3.0542 2.00000
290 -2.9853 2.00000
291 -2.9380 2.00000
292 -2.9125 2.00000
293 -2.8723 2.00000
294 -2.8678 2.00000
295 -2.8492 2.00000
296 -2.8118 2.00000
297 -2.7836 2.00000
298 -2.7541 2.00000
299 -2.7456 2.00000
300 -2.6855 2.00000
301 -2.6446 2.00000
302 -2.6315 2.00000
303 -2.6032 2.00000
304 -2.5678 2.00000
305 -2.5143 2.00000
306 -2.4949 2.00000
307 -2.4759 2.00000
308 -2.3941 2.00000
309 -2.3836 2.00000
310 -2.3761 2.00000
311 -2.3586 2.00000
312 -2.3266 2.00000
313 -2.3086 2.00000
314 -2.2911 2.00000
315 -2.2412 2.00000
316 -2.2239 2.00000
317 -2.1894 2.00000
318 -2.0750 2.00000
319 -1.9880 2.00000
320 -1.9399 2.00000
321 -1.8912 2.00000
322 -1.8717 2.00000
323 -1.8523 2.00000
324 -1.8186 2.00000
325 -1.8057 2.00000
326 -1.7939 2.00000
327 -1.7797 2.00000
328 -1.7501 2.00000
329 -1.6961 2.00000
330 -1.6480 2.00000
331 -1.6391 2.00000
332 -1.5649 2.00000
333 -1.5555 2.00000
334 -1.5056 2.00000
335 -1.5003 2.00000
336 -1.4693 2.00000
337 -1.4570 2.00000
338 -1.4132 2.00000
339 -1.3980 2.00000
340 -1.3241 2.00000
341 -1.2103 2.00000
342 -0.9031 2.00212
343 -0.7329 2.03984
344 -0.6429 2.07090
345 -0.5565 1.97310
346 -0.5375 1.91404
347 0.4782 -0.00000
348 0.5900 -0.00000
349 0.7837 -0.00000
350 0.8400 -0.00000
351 1.0190 -0.00000
352 1.1420 -0.00000
353 1.5969 -0.00000
354 1.6290 -0.00000
355 1.7728 -0.00000
356 1.7952 -0.00000
357 1.8397 -0.00000
358 1.9101 -0.00000
359 1.9205 -0.00000
360 2.1117 -0.00000
361 2.1724 -0.00000
362 2.6811 -0.00000
363 2.9251 -0.00000
364 3.0196 -0.00000
365 3.0285 -0.00000
366 3.0755 -0.00000
367 3.1741 -0.00000
368 3.1880 -0.00000
369 3.2332 -0.00000
370 3.2985 -0.00000
371 3.3169 -0.00000
372 3.3544 -0.00000
373 3.3840 -0.00000
374 3.4794 -0.00000
375 3.5481 -0.00000
376 3.5488 -0.00000
377 3.5831 -0.00000
378 3.6123 -0.00000
379 3.6857 -0.00000
380 3.7779 -0.00000
381 3.8177 -0.00000
382 3.9924 -0.00000
383 4.0684 -0.00000
384 4.1672 -0.00000
385 4.3923 -0.00000
386 4.5674 -0.00000
387 4.6136 -0.00000
388 4.6288 -0.00000
389 4.6618 -0.00000
390 4.6815 -0.00000
391 4.7254 -0.00000
392 4.7614 -0.00000
393 4.8065 -0.00000
394 4.8285 -0.00000
395 4.8671 -0.00000
396 4.9405 0.00000
397 4.9587 0.00000
398 4.9835 0.00000
399 5.0058 0.00000
400 5.0260 0.00000
401 5.0402 0.00000
402 5.0932 0.00000
403 5.1045 0.00000
404 5.1345 0.00000
405 5.2169 0.00000
406 5.2482 0.00000
407 5.3700 0.00000
408 5.4082 0.00000
409 5.4618 0.00000
410 5.5307 0.00000
411 5.6044 0.00000
412 5.6709 0.00000
413 5.7032 0.00000
414 5.7992 0.00000
415 5.8740 0.00000
416 5.9392 0.00000
417 5.9898 0.00000
418 6.0790 0.00000
419 6.1398 0.00000
420 6.1771 0.00000
421 6.2176 0.00000
422 6.2819 0.00000
423 6.3294 0.00000
424 6.3564 0.00000
425 6.3671 0.00000
426 6.4297 0.00000
427 6.5101 0.00000
428 6.5644 0.00000
429 6.5850 0.00000
430 6.6786 0.00000
431 6.7030 0.00000
432 6.7174 0.00000
433 6.7295 0.00000
434 6.7879 0.00000
435 6.7919 0.00000
436 6.8513 0.00000
437 6.8791 0.00000
438 6.9219 0.00000
439 6.9450 0.00000
440 6.9932 0.00000
441 6.9990 0.00000
442 7.0260 0.00000
443 7.0790 0.00000
444 7.1356 0.00000
445 7.1455 0.00000
446 7.1822 0.00000
447 7.1919 0.00000
448 7.2278 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
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0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
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total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.452 -0.035 -0.310 -0.106 -0.004 -0.069
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-0.452 0.286 1.888 -0.197 0.247 0.204 -0.039 0.035
-0.035 0.055 -0.197 1.402 0.210 -0.039 0.119 0.027
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-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3826.49346 113.54147 -2842.23113 -151.50350 2270.86277 1168.25112
Hartree 6018.48508 9692.64446 6592.44612 -290.75676 1163.03724 235.09753
E(xc) -2772.83740 -2774.57331 -2771.93253 1.06575 5.78831 4.99034
Local -10827.02318-18529.51900-12432.49801 470.49763 -3362.29092 -1321.57394
n-local -1259.67970 -1258.82533 -1258.42626 -8.29255 0.21912 -5.31416
augment 137.09454 139.34216 140.82909 -0.38169 2.27022 0.19300
Kinetic 11614.70015 11705.75944 11657.87192 -18.61477 -81.04619 -77.17008
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9395935 -15.8157232 -18.1264050 2.0141108 -1.1594355 4.4738213
in kB -13.0042867 -10.3147639 -11.8217539 1.3135711 -0.7561654 2.9177553
external PRESSURE = -11.7136015 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.113E+02 0.393E+01 0.594E+02 -.600E-12 -.313E-12 -.561E-12 -.113E+02 -.392E+01 -.593E+02 -.475E-01 -.252E-01 -.415E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62043 5.97536 11.94910 -0.004994 0.003465 -0.004318
0.30688 6.68169 12.55610 -0.000969 0.005843 -0.010133
0.39814 7.95246 11.96934 -0.004723 -0.005039 -0.005344
12.79393 8.06113 10.93168 -0.010467 -0.006235 -0.007223
1.32045 8.89805 12.40302 0.001200 0.009619 -0.005655
2.12420 8.49093 13.46164 -0.001643 0.004697 -0.000756
2.04246 7.21340 0.49555 -0.001215 -0.005945 0.004322
1.13892 6.25721 0.04836 -0.005996 -0.021516 0.005623
2.88144 7.19199 1.72059 0.009619 -0.009053 0.010124
3.01483 9.32621 0.76473 0.007195 -0.003835 -0.004035
3.64448 9.09448 3.14019 0.003908 -0.001990 -0.001410
4.58716 10.11111 3.27973 0.011038 0.013521 0.001696
4.68125 10.82270 4.47759 0.022384 0.014333 -0.011580
3.82654 10.49493 5.52779 -0.002213 0.009909 0.023567
2.88720 9.46444 5.39535 -0.023843 -0.012086 0.021691
2.79577 8.76489 4.20622 -0.018361 -0.010488 0.000040
4.48012 12.29034 7.05501 -0.004489 -0.019307 0.006157
5.86847 12.39010 7.09245 -0.012686 0.010072 -0.004034
6.44857 0.04373 7.67709 -0.006499 0.003153 0.012030
5.63586 1.04660 8.20759 0.006529 0.007072 -0.002572
4.24360 0.95424 8.12693 0.011284 0.007749 0.015743
3.67094 13.30774 7.54777 0.003624 -0.005487 -0.012197
7.16585 2.06151 9.93109 -0.003603 0.010713 -0.008295
7.29399 3.43533 10.48936 0.002529 0.019385 0.017731
6.35628 4.25587 9.85442 -0.006339 -0.008761 -0.005071
5.67648 3.45840 8.81196 0.008589 -0.004355 -0.000642
6.16603 5.59318 10.18626 0.005176 0.011335 0.005880
7.03230 6.07500 11.15921 -0.002572 0.009791 -0.004381
7.99294 5.26386 11.76800 0.004154 -0.000046 0.002975
8.14684 3.91306 11.47852 0.001294 -0.012821 -0.000456
8.85117 6.11867 12.61609 -0.002216 0.005061 0.001942
7.23681 7.47115 11.62694 -0.007333 0.001839 -0.005425
9.28707 8.57385 12.60122 0.008155 0.000289 0.004284
10.26467 8.51931 0.06269 0.009780 0.014460 -0.002555
11.25806 9.48839 0.10971 -0.005063 0.014693 -0.013698
11.25451 10.53655 12.73015 0.011101 -0.003766 0.002852
10.24385 10.63552 11.77419 0.001444 -0.009229 0.008506
9.26212 9.65236 11.70313 0.021928 0.019230 -0.009279
12.60161 11.97484 0.45899 0.017310 0.012005 -0.002985
0.46807 12.10312 0.84385 -0.000614 -0.002872 0.005948
0.77827 12.50073 2.15008 -0.002908 0.005937 0.013928
13.21240 12.80453 3.03429 0.003031 -0.004304 -0.014141
11.88150 12.78461 2.59433 -0.002568 0.009702 0.017231
11.57111 12.35686 1.31975 -0.026637 -0.002248 -0.004157
12.54380 12.32530 5.32495 0.008950 0.006971 -0.014975
12.60016 13.03619 6.60708 0.002041 0.001811 0.011503
0.19112 0.47672 6.54685 -0.001604 -0.007103 -0.001657
0.67866 0.52821 5.12462 0.005194 -0.002949 -0.009532
0.61422 1.15928 7.68384 -0.003802 -0.001078 0.019424
13.31172 0.95881 8.83109 0.000142 0.006769 -0.009288
12.14219 0.20440 8.80273 0.004701 0.002943 -0.002862
11.77444 12.89806 7.71088 -0.020957 -0.013769 -0.003929
11.44465 0.31319 10.09572 0.001756 0.012809 0.016270
0.04235 1.48368 10.24554 -0.002713 -0.010301 -0.009926
11.91068 1.47482 12.25674 -0.017853 0.010431 0.008108
10.55966 1.49373 12.65146 0.006083 -0.005185 0.005710
10.19249 1.94225 0.38161 -0.013661 -0.006303 -0.014814
11.16330 2.40521 1.27116 -0.004321 -0.011643 -0.001568
12.50953 2.36151 0.90113 0.009987 0.003460 -0.002290
12.88453 1.88879 13.18481 0.004661 -0.006345 -0.006015
9.76826 3.39686 3.03854 -0.005831 0.000266 -0.008622
8.80713 4.03704 2.24743 0.009294 -0.006211 -0.004594
7.74314 4.71383 2.85139 0.014983 -0.006870 0.007529
7.62897 4.75456 4.23951 -0.007814 0.010940 -0.012712
8.58438 4.09715 5.02730 -0.006426 0.006461 -0.015337
9.64231 3.41823 4.43623 0.004492 -0.003928 -0.011691
5.39916 5.36984 5.41972 -0.018147 -0.001996 -0.005674
5.12143 6.50885 6.36944 0.009746 -0.009974 -0.016558
6.22941 7.36474 6.36007 -0.001751 0.003075 0.006629
7.17626 6.87740 5.33501 -0.009117 -0.011818 -0.011275
6.37308 8.44567 7.22631 0.006216 0.010441 0.002045
5.30256 8.65119 8.08442 -0.009395 0.002340 0.004028
4.15078 7.86219 8.04735 0.006786 -0.007360 -0.004586
4.02871 6.75774 7.20060 -0.007745 0.000803 0.001933
3.15039 8.48013 8.96442 -0.008454 0.002995 0.008198
5.10224 9.75156 9.05674 0.016977 0.010552 -0.002049
3.04234 10.76970 10.04099 -0.008800 -0.013413 -0.012313
1.67799 10.92549 9.77299 -0.003913 -0.010191 -0.001519
1.01050 12.09391 10.13139 -0.002655 -0.009690 -0.005628
1.71710 13.17051 10.67492 -0.017674 0.006549 -0.002290
3.04753 12.97137 11.05756 -0.000791 0.002639 0.003185
3.70309 11.77541 10.76694 0.013262 -0.005433 0.008202
1.51826 3.61178 10.06510 -0.040636 -0.005688 -0.033813
0.11002 3.05813 10.24473 0.019293 0.006302 0.000672
12.57751 3.59542 9.26993 -0.000519 -0.013247 0.019247
12.96802 4.30205 8.18371 -0.038346 -0.009599 -0.001690
0.90286 4.51269 7.88567 0.028009 0.004036 -0.019995
1.86874 4.15455 8.76170 0.010790 0.006210 -0.009694
11.08454 5.87716 7.98337 0.003294 -0.016437 -0.001817
10.87265 6.99766 7.06247 -0.000109 0.011872 0.005148
11.51010 6.70504 5.84828 -0.007771 0.010102 -0.017106
12.29166 5.45742 6.03468 0.014042 -0.015582 -0.010669
11.38056 7.52594 4.73054 0.006601 -0.009175 -0.015108
10.62500 8.67451 4.94271 -0.003803 0.014487 -0.006859
10.10754 9.01307 6.19465 -0.005316 -0.006420 -0.001277
10.19054 8.18175 7.29954 -0.016015 0.013281 0.020626
9.32914 10.25997 6.06664 -0.002454 -0.004131 -0.009725
10.08973 9.65481 3.96092 -0.009059 0.004726 -0.000102
8.61134 11.68942 4.17926 0.001773 -0.012159 0.002190
7.82326 11.58055 3.02925 0.008056 -0.009115 0.008517
7.04107 12.65647 2.60907 -0.002413 0.017875 0.002738
7.04849 0.37554 3.35185 0.005392 -0.010437 0.004045
7.87853 0.49594 4.47212 0.012688 -0.020329 -0.002499
8.66056 12.90133 4.88100 -0.004301 -0.000439 0.001366
5.59684 1.73303 1.95414 0.011847 0.007187 0.023414
4.41547 2.47098 2.07346 0.003459 -0.004421 -0.002289
3.75484 2.87520 0.91648 -0.007283 0.006296 0.001716
4.25526 2.53921 13.19285 -0.014955 -0.003093 0.017678
5.43363 1.79991 13.09815 0.037789 -0.020955 -0.014283
6.12536 1.40303 0.70459 -0.018374 0.007602 -0.018228
12.08415 6.86327 11.02649 -0.000930 -0.004256 0.002956
3.38292 8.51054 1.86999 0.000122 0.004835 0.003867
6.19427 2.15397 8.90029 -0.004567 -0.001729 0.000795
8.42596 7.45721 12.39826 0.004457 0.008495 0.001483
13.38378 13.01846 4.43339 -0.003570 -0.007215 0.014915
12.26939 1.05722 10.94092 0.000476 -0.017792 -0.026691
6.70757 5.62832 4.90770 0.004238 -0.010418 0.003315
3.74805 9.65040 9.49879 -0.006626 0.003858 0.008517
12.04488 5.03458 7.38607 -0.000640 0.013493 -0.013596
9.29921 10.56811 4.70256 0.018738 -0.014336 0.004061
3.79859 11.11684 6.75139 0.006961 0.007252 -0.009172
12.20154 4.85028 12.19059 0.003478 0.009034 0.001392
12.54961 8.96352 10.14302 0.006637 -0.011080 0.013799
3.07376 6.26817 2.49664 -0.007532 0.006415 -0.006624
3.33096 10.49573 0.61410 -0.000908 0.002931 0.001446
12.28650 11.47852 12.73925 -0.013159 -0.016134 -0.014315
7.72381 1.04079 10.29446 0.000995 -0.008557 0.006811
4.83679 3.83674 8.00629 0.004575 0.000055 -0.000985
9.76671 5.75800 13.33832 -0.000776 -0.005311 0.002084
6.54109 8.44721 11.38915 -0.000626 0.003901 0.005056
10.91585 2.78652 2.58187 -0.017599 0.013501 0.014705
11.92805 11.29665 5.07959 -0.002162 -0.001719 -0.000482
1.51842 1.25592 4.62743 0.003501 0.002040 -0.002464
10.33392 13.32183 10.34462 0.000538 0.002944 -0.000249
2.30468 3.66379 11.01635 0.033212 0.001200 0.037738
1.21875 0.98826 10.88845 0.007704 0.001618 0.011239
4.70201 4.41951 5.13084 -0.002590 0.001351 0.000604
8.17635 7.43436 4.90367 0.008906 0.011693 -0.002364
2.01601 8.07248 9.18704 0.003965 -0.000407 -0.000809
5.91048 10.59908 9.38856 -0.018031 -0.014490 0.000159
6.23617 1.45649 3.15055 -0.015763 0.009118 -0.018037
10.53933 5.67843 9.06779 0.000539 -0.003192 0.001230
13.03012 4.88515 5.25192 -0.018201 0.007662 0.022490
8.77568 10.88053 6.97097 -0.004870 0.008338 0.013536
10.23026 9.66928 2.75284 0.001950 -0.001240 0.008964
1.36747 9.90168 11.98560 -0.000250 0.000022 -0.001183
1.03945 5.27428 0.51003 0.001911 0.005011 0.004849
5.22500 10.37495 2.43869 -0.002794 -0.001164 0.003936
5.39987 11.63574 4.57321 -0.018823 -0.019061 -0.005100
2.20925 9.25115 6.22312 0.013450 0.012459 -0.012864
2.04696 7.98057 4.09157 0.014746 0.019390 0.005956
6.51173 11.58629 6.74334 0.010686 -0.012218 -0.004358
7.53193 0.09943 7.77235 -0.000697 0.001310 -0.001011
3.61965 1.73238 8.56077 0.002939 0.000500 -0.001265
2.59408 13.16358 7.53792 -0.014439 -0.002574 -0.000339
5.42252 6.21802 9.69393 0.000960 0.000711 -0.003695
8.91094 3.30015 11.95669 -0.004196 0.003323 0.001303
10.26491 7.71623 0.79142 0.000404 -0.002267 0.004340
12.01327 9.44643 0.89259 0.006769 0.000966 0.007181
10.21800 11.47911 11.08769 0.005200 0.006172 -0.006307
8.48009 9.73623 10.94968 0.000652 0.002098 -0.005421
1.26961 11.84039 0.15386 0.003666 -0.001937 -0.005957
1.81805 12.53121 2.47772 -0.002275 -0.000620 -0.004995
11.07986 13.08087 3.27127 0.011883 -0.005285 -0.015156
10.53348 12.29253 0.99421 0.011293 -0.000214 -0.000949
1.48458 1.81251 7.65694 0.006759 0.005555 -0.003572
10.90694 12.23621 7.73982 -0.002814 -0.000622 -0.004700
9.79282 1.12414 11.97282 0.000747 -0.001479 0.004384
9.14270 1.90755 0.67280 0.011803 0.001218 0.000610
13.26801 2.67565 1.61990 -0.001012 0.000037 0.003096
0.47276 1.84375 12.93382 -0.005294 -0.001524 0.005093
8.92494 4.07464 1.16779 -0.000189 -0.000674 0.001665
7.01635 5.24514 2.23503 0.001107 -0.001813 -0.001994
8.50489 4.14337 6.11514 -0.000155 -0.000784 0.022960
10.40008 2.91708 5.04038 0.002614 0.001513 -0.002725
7.24606 9.09865 7.23670 -0.013688 -0.010237 -0.003630
3.13680 6.13522 7.18547 -0.002287 0.003742 -0.003456
1.10203 10.12567 9.31423 -0.000462 0.004346 0.003883
13.41128 12.11946 9.97364 -0.000931 0.002768 -0.001795
3.57846 0.30030 11.57392 0.006041 0.012607 0.006350
4.74386 11.65373 11.05400 0.001545 0.004378 0.005436
13.26966 3.36379 11.25902 -0.002356 0.004046 0.005410
11.52217 3.44073 9.49016 -0.002044 0.000065 -0.004322
1.16643 4.99022 6.94133 0.000135 -0.006563 0.007622
2.92084 4.35974 8.56705 0.002051 -0.007370 -0.004446
11.80847 7.27076 3.76057 -0.002061 -0.003345 -0.003284
9.74369 8.43154 8.26238 0.000572 -0.001919 -0.002911
7.79663 10.64081 2.47819 0.004252 0.000454 0.002067
6.39230 12.54388 1.74243 -0.009183 -0.004769 -0.011519
7.86654 1.43301 5.02372 0.000471 0.019035 0.012650
9.28201 12.99262 5.76944 0.004406 -0.000053 -0.002485
4.04760 2.73162 3.06638 -0.000024 0.004110 0.019487
2.84027 3.46520 1.00498 0.021342 -0.011373 0.005014
5.83472 1.51310 12.12509 -0.012956 0.003494 0.015153
7.05888 0.84902 0.61535 -0.003027 -0.000531 -0.003365
11.30523 6.60671 10.41044 0.014182 0.000551 0.007530
3.72236 2.85618 12.29923 -0.009917 0.002725 -0.013745
-----------------------------------------------------------------------------------
total drift: 0.012309 -0.013760 0.067854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6357184954 eV
energy without entropy= -1428.6836940070 energy(sigma->0) = -1428.65171033
d Force = 0.1032958E-03[-0.115E-04, 0.218E-03] d Energy = 0.1256002E-03-0.223E-04
d Force =-0.7431289E+00[-0.743E+00,-0.744E+00] d Ewald =-0.7431287E+00-0.160E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2189945E-04 (-0.3757057E-01)
number of electron 692.0000014 magnetization
augmentation part 29.5122959 magnetization
free energy = -0.142863573977E+04 energy without entropy= -0.142868379076E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.6131248E-03 (-0.7710053E-03)
number of electron 692.0000014 magnetization
augmentation part 29.5124488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9779
0.9779
free energy = -0.142863635289E+04 energy without entropy= -0.142868441374E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.4301842E-04 (-0.1821206E-04)
number of electron 692.0000014 magnetization
augmentation part 29.5123314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
0.9702 2.0357
free energy = -0.142863630988E+04 energy without entropy= -0.142868439908E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 105( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6490372E-06 (-0.9016376E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5123314 magnetization
free energy = -0.142863631053E+04 energy without entropy= -0.142868432814E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1546 2 -55.2498 3 -55.2681 4 -57.1741 5 -55.1146
6 -55.3192 7 -55.3342 8 -55.2185 9 -57.2585 10 -57.2802
11 -55.3711 12 -54.4524 13 -54.3347 14 -55.8839 15 -54.3866
16 -54.5038 17 -55.6881 18 -54.2671 19 -54.3686 20 -55.4066
21 -54.4225 22 -54.2594 23 -57.4270 24 -55.5360 25 -55.5313
26 -57.4681 27 -55.4344 28 -55.5398 29 -55.5082 30 -55.3559
31 -57.4050 32 -57.4462 33 -55.3201 34 -54.1304 35 -54.0803
36 -55.4453 37 -53.8931 38 -54.1521 39 -55.5856 40 -54.1505
41 -54.3214 42 -55.2677 43 -54.2813 44 -54.1404 45 -57.3209
46 -55.3466 47 -55.4256 48 -57.3094 49 -55.2926 50 -55.4970
51 -55.2686 52 -55.2136 53 -56.9580 54 -57.5114 55 -55.3800
56 -54.2108 57 -54.3026 58 -55.7123 59 -54.1835 60 -54.2818
61 -55.9906 62 -54.3994 63 -54.5692 64 -55.4110 65 -54.6708
66 -54.5150 67 -57.2274 68 -55.3991 69 -55.3983 70 -57.2894
71 -55.2415 72 -55.3409 73 -55.3912 74 -55.3206 75 -57.3294
76 -57.1719 77 -55.3165 78 -54.1826 79 -54.2380 80 -55.7616
81 -54.1483 82 -54.1958 83 -56.4693 84 -55.0549 85 -55.0439
86 -56.0610 87 -55.1967 88 -54.6357 89 -57.8899 90 -55.6160
91 -55.6211 92 -57.7343 93 -55.4273 94 -55.4573 95 -55.4370
96 -55.4161 97 -57.3595 98 -57.3090 99 -55.4549 100 -54.5508
101 -54.4353 102 -55.8741 103 -54.3193 104 -54.5275 105 -55.4705
106 -53.7984 107 -53.8630 108 -53.6535 109 -53.9831 110 -54.0577
111 -70.2720 112 -70.6381 113 -70.9061 114 -70.8769 115 -70.7001
116 -70.5780 117 -70.6056 118 -70.6995 119 -71.2031 120 -70.8070
121 -77.2715 122 -75.8449 123 -75.8195 124 -75.9601 125 -76.0158
126 -76.8727 127 -76.1022 128 -76.1895 129 -76.1434 130 -76.1495
131 -77.3084 132 -76.1001 133 -75.9446 134 -75.5385 135 -75.7714
136 -77.1981 137 -75.8569 138 -76.0257 139 -76.0119 140 -75.8823
141 -77.1425 142 -76.7105 143 -76.4595 144 -76.0725 145 -76.0015
146 -37.9651 147 -38.1293 148 -37.6364 149 -37.6416 150 -37.7653
151 -37.7805 152 -37.4843 153 -37.5251 154 -37.7649 155 -37.6663
156 -38.4102 157 -38.2187 158 -37.2865 159 -37.4151 160 -36.9794
161 -37.2932 162 -37.3407 163 -37.4357 164 -37.5823 165 -37.4492
166 -38.3019 167 -38.1293 168 -37.2455 169 -37.7256 170 -37.4163
171 -37.4472 172 -37.6390 173 -37.7320 174 -38.0412 175 -37.8676
176 -38.1802 177 -38.2685 178 -37.2776 179 -37.6878 180 -37.3868
181 -37.2091 182 -37.8932 183 -38.1202 184 -38.1968 185 -37.7552
186 -38.3395 187 -38.3712 188 -37.7091 189 -37.7567 190 -37.6098
191 -37.8179 192 -36.8927 193 -37.0595 194 -37.3275 195 -37.5837
196 -39.8381 197 -36.8096
E-fermi : -0.3991 XC(G=0): -7.3459 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9997 2.00000
2 -22.6797 2.00000
3 -22.6650 2.00000
4 -22.6256 2.00000
5 -22.6171 2.00000
6 -22.5751 2.00000
7 -22.5655 2.00000
8 -22.5406 2.00000
9 -22.4757 2.00000
10 -22.4482 2.00000
11 -22.4130 2.00000
12 -22.4031 2.00000
13 -22.3496 2.00000
14 -22.2930 2.00000
15 -22.2256 2.00000
16 -22.1014 2.00000
17 -22.0832 2.00000
18 -21.9862 2.00000
19 -21.9347 2.00000
20 -21.9086 2.00000
21 -21.8787 2.00000
22 -21.8649 2.00000
23 -21.7995 2.00000
24 -21.7415 2.00000
25 -21.5118 2.00000
26 -20.2878 2.00000
27 -19.9542 2.00000
28 -19.8909 2.00000
29 -19.8779 2.00000
30 -19.7766 2.00000
31 -19.7471 2.00000
32 -19.7369 2.00000
33 -19.6987 2.00000
34 -19.6543 2.00000
35 -19.3829 2.00000
36 -18.1750 2.00000
37 -18.1041 2.00000
38 -17.9808 2.00000
39 -17.9344 2.00000
40 -17.7626 2.00000
41 -17.2918 2.00000
42 -17.1358 2.00000
43 -17.1204 2.00000
44 -16.9807 2.00000
45 -16.9096 2.00000
46 -16.8520 2.00000
47 -16.7690 2.00000
48 -16.6910 2.00000
49 -16.5937 2.00000
50 -16.4070 2.00000
51 -16.0292 2.00000
52 -15.9584 2.00000
53 -15.8633 2.00000
54 -15.7577 2.00000
55 -15.6313 2.00000
56 -15.3704 2.00000
57 -15.2820 2.00000
58 -15.2529 2.00000
59 -15.0712 2.00000
60 -15.0169 2.00000
61 -14.9979 2.00000
62 -14.7877 2.00000
63 -14.7563 2.00000
64 -14.7270 2.00000
65 -14.4267 2.00000
66 -14.3406 2.00000
67 -14.2909 2.00000
68 -14.2305 2.00000
69 -14.1994 2.00000
70 -14.1804 2.00000
71 -14.0940 2.00000
72 -14.0278 2.00000
73 -13.9917 2.00000
74 -13.9756 2.00000
75 -13.9302 2.00000
76 -13.8699 2.00000
77 -13.7150 2.00000
78 -13.6479 2.00000
79 -13.4941 2.00000
80 -13.3867 2.00000
81 -13.0484 2.00000
82 -12.9250 2.00000
83 -12.8934 2.00000
84 -12.7888 2.00000
85 -12.6649 2.00000
86 -12.5751 2.00000
87 -12.5542 2.00000
88 -12.5094 2.00000
89 -12.4506 2.00000
90 -12.2902 2.00000
91 -12.1765 2.00000
92 -12.0060 2.00000
93 -11.9707 2.00000
94 -11.7519 2.00000
95 -11.7061 2.00000
96 -11.6256 2.00000
97 -11.4706 2.00000
98 -11.4552 2.00000
99 -11.3273 2.00000
100 -11.2097 2.00000
101 -11.1703 2.00000
102 -11.0730 2.00000
103 -11.0463 2.00000
104 -10.9965 2.00000
105 -10.9842 2.00000
106 -10.8996 2.00000
107 -10.8355 2.00000
108 -10.6941 2.00000
109 -10.6582 2.00000
110 -10.5734 2.00000
111 -10.5501 2.00000
112 -10.5323 2.00000
113 -10.4232 2.00000
114 -10.3808 2.00000
115 -10.3422 2.00000
116 -10.2733 2.00000
117 -10.2677 2.00000
118 -10.2079 2.00000
119 -10.1851 2.00000
120 -10.1122 2.00000
121 -10.0567 2.00000
122 -10.0078 2.00000
123 -9.9214 2.00000
124 -9.8013 2.00000
125 -9.7129 2.00000
126 -9.5781 2.00000
127 -9.4774 2.00000
128 -9.4189 2.00000
129 -9.3302 2.00000
130 -9.2193 2.00000
131 -9.1766 2.00000
132 -9.1185 2.00000
133 -9.1028 2.00000
134 -9.0455 2.00000
135 -8.9524 2.00000
136 -8.8634 2.00000
137 -8.8185 2.00000
138 -8.8014 2.00000
139 -8.7880 2.00000
140 -8.7125 2.00000
141 -8.7041 2.00000
142 -8.4672 2.00000
143 -8.4021 2.00000
144 -8.3562 2.00000
145 -8.2859 2.00000
146 -8.1466 2.00000
147 -8.1104 2.00000
148 -8.0779 2.00000
149 -8.0169 2.00000
150 -7.9041 2.00000
151 -7.8694 2.00000
152 -7.8502 2.00000
153 -7.8035 2.00000
154 -7.7833 2.00000
155 -7.7148 2.00000
156 -7.6745 2.00000
157 -7.6287 2.00000
158 -7.5773 2.00000
159 -7.5335 2.00000
160 -7.4290 2.00000
161 -7.3974 2.00000
162 -7.3454 2.00000
163 -7.3022 2.00000
164 -7.2170 2.00000
165 -7.1929 2.00000
166 -7.1574 2.00000
167 -7.1443 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3827.40586 112.82018 -2839.68650 -150.17199 2270.26922 1169.47406
Hartree 6017.94879 9692.39042 6594.11603 -290.16093 1162.82002 235.83998
E(xc) -2772.85130 -2774.58728 -2771.93901 1.06883 5.78687 4.99301
Local -10825.53324-18528.58425-12436.67778 468.69599 -3361.53621 -1323.49563
n-local -1259.68732 -1258.84494 -1258.46839 -8.29736 0.22273 -5.31416
augment 137.09427 139.34301 140.83138 -0.38386 2.27049 0.19011
Kinetic 11614.74275 11705.88339 11657.89719 -18.71741 -81.00167 -77.21899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8775114 -15.7650905 -18.1126978 2.0332577 -1.1685368 4.4683876
in kB -12.9637978 -10.2817420 -11.8128143 1.3260584 -0.7621012 2.9142115
external PRESSURE = -11.6861180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.384E+02 0.285E+02 -.380E+02 0.424E+02 -.311E+02 0.411E+02 -.403E+01 0.265E+01 -.315E+01 -.561E-04 -.448E-03 0.436E-03
-.403E+02 -.251E+02 -.951E+01 0.450E+02 0.287E+02 0.961E+01 -.472E+01 -.360E+01 -.104E+00 0.407E-03 0.859E-03 -.442E-03
0.554E+02 0.320E+02 0.181E+02 -.602E+02 -.354E+02 -.182E+02 0.484E+01 0.341E+01 0.858E-01 0.356E-03 0.244E-03 -.473E-03
0.414E+02 0.312E+02 0.386E+02 -.446E+02 -.356E+02 -.411E+02 0.323E+01 0.444E+01 0.243E+01 0.732E-03 0.175E-03 -.104E-03
0.484E+02 0.296E+02 0.108E+02 -.543E+02 -.296E+02 -.116E+02 0.588E+01 0.200E-01 0.818E+00 0.861E-03 -.244E-03 -.418E-03
-.459E+02 -.330E+02 -.483E+02 0.488E+02 0.373E+02 0.511E+02 -.283E+01 -.426E+01 -.279E+01 0.613E-03 0.624E-03 0.725E-03
-.680E+02 -.630E+01 -.528E+02 0.738E+02 0.563E+01 0.543E+02 -.577E+01 0.681E+00 -.152E+01 0.134E-03 0.410E-03 0.431E-03
0.430E+01 -.267E+02 -.582E+02 -.590E+01 0.284E+02 0.634E+02 0.160E+01 -.168E+01 -.519E+01 -.121E-03 0.568E-03 0.149E-03
0.731E+02 0.107E+02 -.109E+01 -.789E+02 -.114E+02 0.231E+01 0.572E+01 0.738E+00 -.122E+01 -.461E-03 0.293E-03 -.388E-03
-.335E+02 -.270E+02 0.656E+02 0.349E+02 0.295E+02 -.708E+02 -.147E+01 -.248E+01 0.517E+01 0.473E-03 -.351E-03 -.211E-03
-.409E+02 -.180E+02 0.153E+02 0.467E+02 0.191E+02 -.164E+02 -.576E+01 -.106E+01 0.107E+01 -.217E-03 -.526E-03 -.207E-03
-.405E+02 0.219E+02 0.640E+02 0.428E+02 -.233E+02 -.692E+02 -.229E+01 0.139E+01 0.526E+01 0.172E-03 -.514E-04 -.951E-04
0.239E+02 -.182E+02 -.570E+02 -.263E+02 0.196E+02 0.622E+02 0.238E+01 -.140E+01 -.522E+01 0.105E-04 -.333E-04 -.321E-03
0.229E+02 0.500E+02 0.554E+02 -.230E+02 -.551E+02 -.584E+02 0.806E-01 0.504E+01 0.299E+01 -.569E-03 0.678E-03 0.828E-03
0.378E+02 0.218E+02 0.619E+02 -.413E+02 -.224E+02 -.666E+02 0.350E+01 0.617E+00 0.467E+01 -.252E-03 0.148E-02 0.115E-02
-.442E+00 -.463E+02 -.375E+02 0.347E+00 0.514E+02 0.405E+02 0.960E-01 -.508E+01 -.294E+01 -.124E-02 -.905E-03 -.151E-02
-.272E+02 -.341E+02 -.469E+02 0.305E+02 0.346E+02 0.517E+02 -.329E+01 -.474E+00 -.481E+01 -.866E-03 -.159E-03 -.614E-03
0.378E+02 -.162E+02 -.442E+02 -.398E+02 0.176E+02 0.496E+02 0.198E+01 -.144E+01 -.537E+01 0.148E-02 -.739E-03 -.818E-03
0.443E+02 -.298E+02 -.175E+02 -.491E+02 0.329E+02 0.180E+02 0.480E+01 -.312E+01 -.494E+00 0.110E-02 -.463E-03 -.174E-03
-.134E+02 0.262E+02 0.252E+02 0.155E+02 -.277E+02 -.303E+02 -.212E+01 0.156E+01 0.510E+01 -.337E-03 0.175E-03 0.883E-03
-.395E+02 0.366E+02 0.213E+02 0.444E+02 -.396E+02 -.218E+02 -.493E+01 0.294E+01 0.534E+00 -.144E-02 0.658E-03 0.167E-02
0.551E+02 0.314E+01 0.315E+02 -.606E+02 -.501E+01 -.358E+02 0.553E+01 0.186E+01 0.434E+01 -.444E-03 -.565E-03 -.734E-03
0.105E+02 -.183E+02 0.165E+02 -.135E+02 0.200E+02 -.213E+02 0.298E+01 -.178E+01 0.485E+01 0.921E-03 -.694E-03 0.135E-02
-----------------------------------------------------------------------------------------------
0.114E+02 0.393E+01 0.593E+02 -.233E-12 0.140E-11 -.540E-12 -.113E+02 -.390E+01 -.592E+02 -.792E-01 -.343E-01 -.687E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62087 5.97495 11.94973 -0.010895 0.004383 -0.009541
0.30700 6.68157 12.55663 0.005071 -0.002201 0.001290
0.39821 7.95206 11.96969 0.006558 0.007730 -0.001923
12.79412 8.06059 10.93202 -0.007836 -0.008132 -0.004461
1.32081 8.89786 12.40319 -0.006646 0.002590 -0.008209
2.12442 8.49087 13.46196 -0.002328 0.006008 -0.003478
2.04254 7.21348 0.49615 -0.003476 -0.009316 0.005233
1.13898 6.25712 0.04924 -0.006389 -0.014094 0.000134
2.88128 7.19226 1.72138 0.008053 0.001989 0.002613
3.01507 9.32631 0.76490 0.005462 -0.008019 -0.001777
3.64424 9.09507 3.14081 0.002735 -0.002621 -0.004735
4.58709 10.11156 3.28024 0.007818 0.009833 0.006604
4.68160 10.82314 4.47796 0.008383 0.004818 -0.005937
3.82667 10.49557 5.52820 -0.001810 0.006842 0.019381
2.88697 9.46525 5.39584 -0.016202 -0.008787 0.012251
2.79530 8.76564 4.20669 -0.005766 0.002342 0.003611
4.48037 12.29076 7.05536 -0.004511 -0.016434 0.005943
5.86868 12.39054 7.09285 -0.008207 0.004870 -0.006233
6.44885 0.04402 7.67767 -0.008883 0.001436 0.007592
5.63628 1.04709 8.20787 0.000879 0.002865 -0.000121
4.24399 0.95469 8.12743 0.009140 -0.002803 0.008322
3.67120 13.30806 7.54813 0.005386 0.005216 -0.006623
7.16551 2.06178 9.93197 0.001188 0.006195 -0.003205
7.29400 3.43578 10.48997 -0.000322 0.013105 0.012346
6.35683 4.25626 9.85418 -0.004577 0.003781 0.002833
5.67729 3.45883 8.81172 0.006544 -0.004098 0.000438
6.16693 5.59393 10.18574 0.005271 0.001843 0.001732
7.03300 6.07563 11.15885 0.000200 0.008803 -0.000586
7.99321 5.26438 11.76846 -0.001446 -0.000067 -0.003001
8.14658 3.91334 11.47934 0.004057 -0.005570 0.003036
8.85145 6.11943 12.61636 -0.003543 0.001636 0.000543
7.23764 7.47188 11.62620 -0.007124 -0.001547 -0.002972
9.28766 8.57447 12.60088 0.014386 0.009256 0.000832
10.26509 8.52028 0.06255 0.001048 0.003171 0.002251
11.25848 9.48907 0.10966 0.001614 0.015496 -0.007516
11.25553 10.53677 12.72989 0.008829 -0.002087 -0.001253
10.24538 10.63550 11.77342 0.005776 0.001795 0.005689
9.26365 9.65280 11.70225 0.006281 0.006902 -0.011312
12.60267 11.97503 0.45868 0.010653 0.009739 -0.004474
0.46905 12.10317 0.84370 0.001272 -0.000033 0.019505
0.77906 12.50072 2.15031 -0.014874 0.000159 -0.006208
13.21288 12.80434 3.03399 0.010509 0.001399 -0.000395
11.88227 12.78497 2.59399 -0.007403 0.001299 -0.004988
11.57182 12.35718 1.31920 -0.009778 -0.001023 0.002077
12.54380 12.32537 5.32453 0.004316 0.001734 -0.008585
12.60013 13.03600 6.60694 -0.003796 -0.002361 0.007796
0.19107 0.47626 6.54675 0.007210 0.002144 0.006655
0.67888 0.52796 5.12466 0.003986 -0.004908 -0.009199
0.61431 1.15867 7.68403 -0.003450 -0.000431 0.009638
13.31143 0.95842 8.83097 0.005209 0.008835 -0.007342
12.14185 0.20440 8.80246 -0.004807 -0.003221 -0.002474
11.77407 12.89792 7.71056 -0.014967 -0.008069 -0.001416
11.44407 0.31354 10.09557 -0.000159 0.007209 0.009316
0.04199 1.48330 10.24536 0.003341 -0.010517 -0.005848
11.91031 1.47511 12.25658 -0.009825 0.007279 0.003444
10.55962 1.49406 12.65131 -0.005459 -0.005047 0.008637
10.19209 1.94242 0.38130 -0.001920 -0.000030 -0.003348
11.16300 2.40536 1.27115 -0.006504 -0.014950 -0.012262
12.50929 2.36137 0.90090 0.007937 0.005431 0.003631
12.88427 1.88868 13.18458 -0.003001 -0.003812 -0.000064
9.76783 3.39707 3.03814 -0.009089 0.003108 -0.000844
8.80656 4.03703 2.24702 0.013672 -0.010059 -0.001515
7.74253 4.71356 2.85091 0.011758 -0.004528 0.002923
7.62810 4.75455 4.23893 -0.000609 0.004986 -0.018346
8.58375 4.09743 5.02658 -0.001480 0.003114 -0.006341
9.64207 3.41862 4.43593 -0.007245 0.002105 -0.020762
5.39816 5.36979 5.41888 -0.011161 -0.000051 -0.004738
5.12071 6.50874 6.36863 -0.002764 -0.008553 -0.008272
6.22864 7.36456 6.35934 -0.002718 0.006289 0.006690
7.17543 6.87718 5.33427 -0.004090 -0.011619 -0.009314
6.37242 8.44550 7.22570 -0.002256 0.006323 0.005284
5.30180 8.65095 8.08404 0.005725 0.000338 -0.007085
4.15022 7.86188 8.04695 0.001468 -0.008607 -0.002865
4.02785 6.75756 7.20014 0.002424 -0.002984 -0.004737
3.14986 8.47966 8.96413 -0.006576 0.003860 0.007541
5.10165 9.75139 9.05615 0.001711 -0.003115 -0.003858
3.04169 10.76905 10.04073 -0.006628 -0.004443 -0.007497
1.67727 10.92499 9.77278 0.001981 -0.009162 0.000382
1.00980 12.09334 10.13129 -0.002358 -0.003389 -0.003690
1.71645 13.16997 10.67491 -0.011433 0.003156 -0.001647
3.04704 12.97083 11.05749 -0.001783 0.002580 0.003019
3.70264 11.77482 10.76684 0.005052 -0.006848 0.003441
1.51875 3.61073 10.06418 -0.019889 -0.000301 -0.027590
0.11069 3.05762 10.24422 0.005555 0.011335 0.025507
12.57770 3.59524 9.27031 -0.002990 -0.010782 0.012774
12.96803 4.30163 8.18374 -0.047725 -0.009944 -0.000174
0.90247 4.51188 7.88496 0.047679 0.000024 -0.013714
1.86903 4.15345 8.76053 -0.007839 0.004998 -0.007156
11.08434 5.87695 7.98390 0.011436 -0.018284 -0.008452
10.87255 6.99761 7.06295 -0.003010 0.013406 0.005947
11.50973 6.70497 5.84855 -0.005713 0.004049 -0.012103
12.29126 5.45703 6.03480 0.003216 -0.004374 -0.002780
11.38025 7.52562 4.73068 0.000576 -0.000397 -0.011458
10.62469 8.67443 4.94276 0.002945 0.002098 -0.002937
10.10750 9.01286 6.19481 -0.008448 -0.004158 0.002464
10.19037 8.18183 7.29997 -0.010316 0.005186 0.015684
9.32910 10.25966 6.06692 -0.009941 0.007906 0.005366
10.08932 9.65459 3.96114 -0.008785 0.006281 0.009699
8.61145 11.68926 4.17965 0.000093 -0.004926 0.005900
7.82337 11.58057 3.02975 0.009960 -0.015107 0.006051
7.04148 12.65653 2.60938 -0.001245 0.013880 0.001220
7.04912 0.37543 3.35185 0.004114 0.001358 0.010218
7.87900 0.49597 4.47229 0.009758 -0.016293 -0.003650
8.66070 12.90140 4.88126 0.003902 -0.010172 0.008177
5.59745 1.73305 1.95433 0.000634 0.014416 0.016235
4.41623 2.47144 2.07392 0.000423 -0.003603 0.000966
3.75476 2.87557 0.91723 0.005283 -0.004518 0.010100
4.25428 2.53882 13.19369 -0.012271 -0.001986 0.004608
5.43268 1.79946 13.09839 0.026661 -0.014536 -0.008051
6.12490 1.40295 0.70425 -0.004489 -0.000824 -0.002078
12.08452 6.86287 11.02689 -0.004916 -0.014834 0.005269
3.38258 8.51105 1.87060 0.001590 0.000874 0.004648
6.19451 2.15430 8.90074 -0.001579 -0.001161 -0.000486
8.42660 7.45798 12.39797 0.000439 0.005865 -0.000097
13.38392 13.01832 4.43331 -0.000900 -0.005309 0.007298
12.26898 1.05719 10.94084 0.000068 -0.014966 -0.029657
6.70672 5.62806 4.90673 -0.000620 0.002112 0.010885
3.74748 9.64995 9.49851 -0.007870 0.002116 0.007962
12.04479 5.03419 7.38619 -0.009614 0.018928 -0.006948
9.29905 10.56792 4.70306 0.016727 -0.012687 -0.000901
3.79882 11.11749 6.75166 0.004444 0.002739 -0.007613
12.20206 4.84978 12.19109 0.004431 0.012124 0.000775
12.54994 8.96284 10.14330 0.003942 -0.003290 0.007527
3.07339 6.26873 2.49759 -0.005001 -0.001864 -0.000107
3.33151 10.49564 0.61385 -0.000184 0.007343 0.001280
12.28745 11.47839 12.73890 -0.005779 -0.007715 -0.010552
7.72273 1.04085 10.29619 -0.001598 -0.002839 0.002692
4.83796 3.83727 8.00573 0.002607 -0.000557 -0.002357
9.76677 5.75866 13.33879 0.001458 -0.004626 0.003313
6.54201 8.44786 11.38801 -0.001146 0.005805 0.005789
10.91531 2.78700 2.58161 -0.007025 0.008111 0.012613
11.92784 11.29679 5.07912 -0.000884 0.000098 -0.000926
1.51889 1.25548 4.62763 0.002778 0.002600 -0.002357
10.33313 13.32229 10.34410 0.005316 0.005774 0.001455
2.30596 3.66232 11.01520 0.016484 0.002184 0.021035
1.21823 0.98767 10.88868 0.004771 0.002348 0.007911
4.70108 4.41947 5.13026 -0.006726 -0.004436 -0.000961
8.17593 7.43409 4.90369 0.005124 0.008236 -0.003185
2.01552 8.07184 9.18659 0.002388 0.000508 0.001460
5.90957 10.59891 9.38770 -0.002934 0.000229 0.006626
6.23714 1.45667 3.15035 -0.014057 0.007237 -0.015734
10.53947 5.67825 9.06847 0.000377 -0.003569 -0.002076
13.02923 4.88481 5.25186 -0.007223 0.000359 0.012072
8.77585 10.88047 6.97158 0.002389 -0.001636 -0.000678
10.22980 9.66922 2.75322 0.002900 -0.000921 -0.004141
1.36775 9.90140 11.98546 0.000173 -0.001057 -0.000322
1.03955 5.27439 0.51131 0.001097 0.004614 0.004025
5.22495 10.37525 2.43955 0.002254 0.000187 -0.005120
5.40008 11.63583 4.57352 -0.010845 -0.010509 -0.004132
2.20884 9.25236 6.22321 0.008865 0.010977 -0.005192
2.04647 7.98193 4.09196 0.005547 0.009394 0.004832
6.51187 11.58649 6.74361 0.008039 -0.007381 -0.001995
7.53211 0.09942 7.77278 0.003608 0.002466 0.000164
3.62001 1.73264 8.56131 0.001527 0.003321 0.000210
2.59427 13.16404 7.53831 -0.012368 -0.002966 -0.000159
5.42396 6.21884 9.69265 0.001340 0.000931 -0.002363
8.91036 3.30047 11.95805 -0.004627 0.001862 0.000603
10.26481 7.71749 0.79170 0.000958 -0.000983 0.002896
12.01334 9.44743 0.89296 0.005755 0.000042 0.006287
10.22005 11.47894 11.08656 0.005093 0.003749 -0.004287
8.48176 9.73635 10.94836 0.005156 0.002853 -0.001770
1.27095 11.84023 0.15429 0.003480 -0.002156 -0.008598
1.81857 12.53106 2.47766 0.007315 -0.000059 0.000649
11.08060 13.08114 3.27030 0.004116 -0.001490 -0.005566
10.53443 12.29305 0.99347 0.006147 -0.000575 -0.002270
1.48486 1.81185 7.65713 0.003379 0.002787 -0.002754
10.90652 12.23624 7.73918 -0.004731 -0.001880 -0.003830
9.79254 1.12473 11.97310 -0.001768 -0.004236 -0.001939
9.14235 1.90810 0.67252 0.009773 -0.000255 -0.000386
13.26808 2.67537 1.61954 -0.003705 -0.000546 0.002222
0.47228 1.84351 12.93386 0.002935 -0.002304 0.002266
8.92461 4.07434 1.16751 -0.001332 0.000667 -0.002082
7.01579 5.24447 2.23424 -0.000731 -0.000259 -0.002092
8.50435 4.14390 6.11447 -0.000475 -0.000896 0.021675
10.39985 2.91788 5.04001 0.006682 -0.001245 0.001488
7.24541 9.09833 7.23602 -0.011712 -0.008217 -0.003216
3.13592 6.13499 7.18522 -0.000806 0.004932 -0.003806
1.10130 10.12535 9.31400 -0.002152 0.001002 0.002219
13.41052 12.11906 9.97359 0.000564 0.002169 -0.001688
3.57807 0.29980 11.57394 0.003556 0.009857 0.004243
4.74342 11.65320 11.05382 0.001800 0.003820 0.005549
13.27069 3.36353 11.25923 0.002874 -0.000573 -0.010587
11.52228 3.44069 9.49110 0.003660 0.001021 -0.005664
1.16607 4.98918 6.94053 -0.001893 -0.006154 0.007245
2.92097 4.35817 8.56551 0.007586 -0.005559 -0.006305
11.80794 7.27039 3.76074 -0.000268 -0.005037 -0.005929
9.74349 8.43159 8.26276 -0.000042 -0.000404 -0.002224
7.79671 10.64074 2.47891 0.003230 -0.000056 0.000655
6.39285 12.54403 1.74282 -0.012672 -0.005793 -0.016252
7.86720 1.43308 5.02391 -0.000414 0.018099 0.011099
9.28204 12.99231 5.76998 0.001734 0.001018 -0.006441
4.04866 2.73250 3.06696 0.002448 0.002626 0.016708
2.84048 3.46527 1.00615 0.012086 -0.004458 0.006259
5.83301 1.51205 12.12574 -0.008259 0.001190 -0.000185
7.05848 0.84874 0.61497 -0.006836 0.001585 -0.005590
11.30583 6.60583 10.41068 0.014995 0.002137 0.008471
3.72097 2.85553 12.30012 -0.008695 0.001380 -0.011282
-----------------------------------------------------------------------------------
total drift: 0.018000 -0.009808 0.061704
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6363105253 eV
energy without entropy= -1428.6843281393 energy(sigma->0) = -1428.65231640
d Force = 0.4832475E-03[ 0.316E-03, 0.650E-03] d Energy = 0.5920299E-03-0.109E-03
d Force =-0.9109809E+00[-0.909E+00,-0.913E+00] d Ewald =-0.9109802E+00-0.708E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000592 1 .order -0.000483 -0.000650 -0.000316
(g-gl).g = 0.296E-02 g.g = 0.269E-02 gl.gl = 0.272E-02
g(Force) = 0.269E-02 g(Stress)= 0.000E+00 ortho =-0.669E-04
gamma = 1.08846
trial = 0.24833
opt step = 0.31583 (harmonic = 0.48371) maximal distance =0.00261140
next E = -1428.636356 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.6768082E-04 (-0.2805922E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5124349 magnetization
free energy = -0.142863637756E+04 energy without entropy= -0.142868445873E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4751692E-04 (-0.5867448E-04)
number of electron 692.0000013 magnetization
augmentation part 29.5124761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
0.9807
free energy = -0.142863642507E+04 energy without entropy= -0.142868449443E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 106( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2849003E-05 (-0.1242892E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5124761 magnetization
free energy = -0.142863642223E+04 energy without entropy= -0.142868451190E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1549 2 -55.2500 3 -55.2678 4 -57.1737 5 -55.1143
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3827.65381 112.62348 -2838.99474 -149.80971 2270.10830 1169.80579
Hartree 6017.85535 9692.26441 6594.52071 -290.00388 1162.71509 236.07877
E(xc) -2772.85448 -2774.59046 -2771.94013 1.06958 5.78648 4.99379
Local -10825.17888-18528.26049-12437.76289 468.20182 -3361.27633 -1324.05814
n-local -1259.69287 -1258.84788 -1258.48090 -8.30114 0.22315 -5.31414
augment 137.09550 139.34382 140.83324 -0.38407 2.27046 0.18924
Kinetic 11614.77181 11705.91661 11657.90634 -18.73523 -80.99374 -77.23276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8429967 -15.7361406 -18.1039876 2.0373701 -1.1665958 4.4625538
in kB -12.9412878 -10.2628614 -11.8071337 1.3287405 -0.7608353 2.9104068
external PRESSURE = -11.6704276 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.113E+02 0.388E+01 0.592E+02 -.290E-12 -.878E-12 0.714E-12 -.113E+02 -.391E+01 -.592E+02 0.183E-01 0.789E-02 0.210E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62099 5.97484 11.94991 -0.012510 0.005012 -0.010727
0.30704 6.68154 12.55678 0.005998 -0.004862 0.004444
0.39823 7.95194 11.96979 0.009479 0.010478 -0.000746
12.79417 8.06045 10.93211 -0.006736 -0.008806 -0.003617
1.32091 8.89781 12.40324 -0.008187 0.000744 -0.008836
2.12449 8.49086 13.46204 -0.002331 0.006870 -0.003521
2.04256 7.21351 0.49631 -0.004461 -0.010707 0.006087
1.13899 6.25709 0.04948 -0.007184 -0.011753 0.000031
2.88123 7.19234 1.72160 0.006755 0.005303 0.001597
3.01514 9.32634 0.76494 0.005225 -0.009134 -0.001177
3.64418 9.09523 3.14098 0.001952 -0.002299 -0.005807
4.58706 10.11168 3.28037 0.006896 0.009343 0.008336
4.68169 10.82326 4.47807 0.005068 0.002514 -0.004566
3.82671 10.49574 5.52831 -0.001994 0.007164 0.018667
2.88691 9.46547 5.39597 -0.015362 -0.006991 0.010016
2.79517 8.76585 4.20682 -0.002591 0.007547 0.004044
4.48044 12.29087 7.05546 -0.004342 -0.015486 0.006727
5.86873 12.39065 7.09295 -0.007130 0.003458 -0.006162
6.44893 0.04410 7.67782 -0.009135 0.000823 0.007018
5.63639 1.04723 8.20795 -0.000473 0.001944 0.000893
4.24409 0.95482 8.12756 0.008717 -0.005314 0.007071
3.67127 13.30814 7.54823 0.006119 0.007754 -0.004902
7.16542 2.06185 9.93221 0.001680 0.004974 -0.000884
7.29400 3.43591 10.49014 -0.001446 0.011538 0.011228
6.35697 4.25637 9.85412 -0.003082 0.007138 0.004178
5.67751 3.45895 8.81165 0.007111 -0.003646 0.000517
6.16718 5.59413 10.18559 0.006550 0.000212 -0.001282
7.03319 6.07580 11.15875 0.001546 0.009248 -0.000881
7.99329 5.26453 11.76859 -0.002406 -0.000279 -0.004198
8.14651 3.91341 11.47957 0.003818 -0.004132 0.005496
8.85152 6.11963 12.61643 -0.003669 0.000702 0.000837
7.23786 7.47208 11.62599 -0.006334 -0.001955 -0.003690
9.28783 8.57464 12.60078 0.016663 0.010668 0.000105
10.26520 8.52054 0.06251 -0.000718 0.000812 0.003840
11.25860 9.48926 0.10965 0.003126 0.014896 -0.004566
11.25580 10.53683 12.72981 0.009778 -0.001020 -0.002966
10.24580 10.63549 11.77321 0.007439 0.003332 0.001946
9.26406 9.65292 11.70202 0.003619 0.003558 -0.013261
12.60296 11.97508 0.45859 0.008244 0.009231 -0.006306
0.46932 12.10318 0.84366 0.003751 0.001225 0.023104
0.77927 12.50071 2.15037 -0.016595 -0.001308 -0.012111
13.21301 12.80428 3.03390 0.013039 0.002637 0.004071
11.88248 12.78507 2.59390 -0.009078 -0.000390 -0.011248
11.57201 12.35727 1.31904 -0.006257 0.000509 0.004232
12.54380 12.32539 5.32442 0.002825 0.000423 -0.006780
12.60012 13.03595 6.60690 -0.005402 -0.003581 0.006864
0.19105 0.47614 6.54673 0.009928 0.004154 0.009260
0.67895 0.52789 5.12467 0.004346 -0.006265 -0.008270
0.61434 1.15850 7.68408 -0.002888 -0.001016 0.007598
13.31135 0.95831 8.83094 0.006831 0.009274 -0.006491
12.14176 0.20440 8.80239 -0.007577 -0.004562 -0.001912
11.77397 12.89788 7.71047 -0.013744 -0.006439 -0.001031
11.44392 0.31363 10.09552 -0.001451 0.006975 0.006955
0.04189 1.48319 10.24531 0.005321 -0.010758 -0.004952
11.91020 1.47519 12.25653 -0.007070 0.006417 0.001673
10.55961 1.49415 12.65127 -0.009526 -0.004269 0.009884
10.19198 1.94246 0.38122 0.000458 0.002165 -0.001445
11.16292 2.40540 1.27114 -0.007501 -0.015207 -0.014727
12.50923 2.36134 0.90084 0.008465 0.005800 0.004739
12.88420 1.88865 13.18451 -0.004688 -0.002761 0.002175
9.76771 3.39713 3.03803 -0.009972 0.003530 0.000999
8.80641 4.03702 2.24691 0.013824 -0.011345 -0.000678
7.74237 4.71348 2.85078 0.010313 -0.005257 -0.000480
7.62786 4.75454 4.23878 0.000372 0.002840 -0.019616
8.58358 4.09751 5.02638 -0.000450 0.002463 -0.004189
9.64201 3.41873 4.43585 -0.010236 0.004189 -0.023545
5.39789 5.36978 5.41866 -0.009552 0.001232 -0.005306
5.12051 6.50872 6.36842 -0.006665 -0.007815 -0.007708
6.22843 7.36451 6.35914 -0.003818 0.007695 0.005408
7.17521 6.87711 5.33407 -0.003807 -0.010293 -0.008810
6.37224 8.44546 7.22554 -0.005108 0.005876 0.005162
5.30159 8.65089 8.08394 0.008599 0.000192 -0.010308
4.15007 7.86179 8.04683 -0.000610 -0.008539 -0.002767
4.02762 6.75751 7.20001 0.003829 -0.002942 -0.007139
3.14972 8.47953 8.96405 -0.006001 0.004572 0.007432
5.10149 9.75135 9.05599 -0.002373 -0.006366 -0.005483
3.04151 10.76887 10.04066 -0.006928 -0.002855 -0.005680
1.67707 10.92486 9.77272 0.001520 -0.009090 0.000529
1.00960 12.09319 10.13126 -0.003199 -0.002979 -0.003195
1.71627 13.16983 10.67490 -0.010164 0.001974 -0.001041
3.04691 12.97068 11.05747 -0.002781 0.001855 0.003387
3.70252 11.77466 10.76681 0.001848 -0.008024 0.002559
1.51888 3.61045 10.06393 -0.013237 -0.001293 -0.026527
0.11087 3.05749 10.24407 0.002395 0.012264 0.031350
12.57775 3.59519 9.27042 -0.002561 -0.010127 0.011402
12.96803 4.30152 8.18375 -0.049855 -0.010304 -0.000437
0.90236 4.51166 7.88476 0.053081 -0.002461 -0.012535
1.86911 4.15316 8.76022 -0.011252 0.001791 -0.007696
11.08429 5.87690 7.98404 0.013710 -0.018515 -0.010161
10.87253 6.99759 7.06308 -0.004070 0.013901 0.006375
11.50962 6.70495 5.84862 -0.005392 0.001691 -0.011357
12.29115 5.45692 6.03483 -0.000477 -0.001797 -0.000430
11.38016 7.52553 4.73072 -0.001540 0.001404 -0.010580
10.62461 8.67441 4.94278 0.004076 -0.001156 -0.001765
10.10749 9.01280 6.19486 -0.009643 -0.003385 0.003637
10.19032 8.18185 7.30009 -0.008895 0.003271 0.014597
9.32909 10.25958 6.06699 -0.011910 0.011082 0.009036
10.08921 9.65453 3.96120 -0.008525 0.006429 0.012357
8.61148 11.68922 4.17975 -0.001011 -0.002792 0.007148
7.82341 11.58058 3.02989 0.011144 -0.016746 0.007096
7.04159 12.65654 2.60946 -0.000346 0.014472 0.002562
7.04929 0.37540 3.35185 0.005062 0.003034 0.012233
7.87913 0.49597 4.47234 0.008609 -0.014916 -0.005484
8.66073 12.90142 4.88133 0.006122 -0.013513 0.009626
5.59762 1.73305 1.95438 -0.003882 0.017603 0.012394
4.41644 2.47156 2.07404 0.002657 -0.004329 0.001980
3.75474 2.87567 0.91743 0.009885 -0.007458 0.010872
4.25402 2.53872 13.19392 -0.012073 -0.002850 0.002637
5.43242 1.79933 13.09846 0.021548 -0.013430 -0.006117
6.12478 1.40293 0.70415 -0.001441 -0.002802 0.004304
12.08462 6.86277 11.02700 -0.004959 -0.019070 0.007029
3.38249 8.51119 1.87077 0.001233 0.000437 0.005506
6.19458 2.15439 8.90086 -0.000677 -0.000890 -0.000328
8.42677 7.45818 12.39789 0.000389 0.006230 -0.001187
13.38396 13.01828 4.43329 0.000199 -0.005120 0.005351
12.26887 1.05718 10.94082 -0.000920 -0.014148 -0.029837
6.70649 5.62799 4.90646 -0.004125 0.004096 0.010733
3.74732 9.64982 9.49843 -0.010518 0.000236 0.007418
12.04477 5.03409 7.38623 -0.012258 0.019967 -0.004836
9.29901 10.56787 4.70320 0.015966 -0.012335 -0.001046
3.79888 11.11767 6.75174 0.004151 0.002597 -0.007033
12.20220 4.84964 12.19123 0.006647 0.012670 0.001969
12.55002 8.96265 10.14338 0.004293 -0.002489 0.005994
3.07329 6.26888 2.49784 -0.005897 -0.001919 0.003490
3.33166 10.49562 0.61379 0.001615 0.007848 0.000537
12.28771 11.47836 12.73881 -0.002920 -0.006550 -0.009179
7.72244 1.04086 10.29666 -0.005315 -0.001986 0.006386
4.83827 3.83741 8.00558 0.005132 0.000929 -0.004953
9.76679 5.75884 13.33892 0.001635 -0.003074 0.004592
6.54226 8.44804 11.38770 0.001869 0.007205 0.002810
10.91516 2.78714 2.58154 -0.005234 0.008261 0.011690
11.92778 11.29683 5.07899 -0.001042 0.001348 -0.001838
1.51901 1.25537 4.62768 0.004165 0.001473 -0.001758
10.33292 13.32242 10.34396 0.005015 0.008139 0.000466
2.30631 3.66192 11.01489 0.016026 -0.001708 0.015263
1.21809 0.98751 10.88874 0.003009 0.000577 0.007747
4.70082 4.41945 5.13010 -0.009372 -0.003686 -0.002902
8.17581 7.43402 4.90369 0.004437 0.007416 -0.004088
2.01539 8.07166 9.18647 0.001725 -0.000560 0.000268
5.90932 10.59887 9.38747 -0.001155 0.004941 0.005751
6.23740 1.45672 3.15029 -0.012398 0.008267 -0.014217
10.53951 5.67821 9.06865 0.001442 -0.003381 -0.001941
13.02899 4.88471 5.25185 -0.007648 -0.002589 0.009673
8.77589 10.88045 6.97174 0.004717 -0.003802 -0.002209
10.22967 9.66920 2.75332 0.001775 -0.001063 -0.006348
1.36782 9.90132 11.98542 0.000496 -0.001285 -0.000028
1.03958 5.27442 0.51165 0.000907 0.004646 0.004021
5.22494 10.37533 2.43979 0.003705 0.000667 -0.007419
5.40014 11.63585 4.57361 -0.008700 -0.008293 -0.003769
2.20872 9.25269 6.22323 0.007679 0.010807 -0.003115
2.04634 7.98230 4.09207 0.002958 0.006886 0.004603
6.51191 11.58654 6.74369 0.007490 -0.006110 -0.001218
7.53216 0.09941 7.77290 0.004775 0.002802 0.000676
3.62010 1.73271 8.56146 0.001288 0.004139 0.000806
2.59432 13.16417 7.53841 -0.011847 -0.003068 0.000034
5.42435 6.21907 9.69231 0.001774 0.001185 -0.002174
8.91021 3.30055 11.95842 -0.004799 0.001505 0.000664
10.26478 7.71783 0.79178 0.001248 -0.000498 0.002659
12.01336 9.44769 0.89305 0.005578 -0.000110 0.006072
10.22061 11.47889 11.08625 0.005399 0.002825 -0.003888
8.48221 9.73638 10.94800 0.006679 0.003106 -0.001000
1.27132 11.84018 0.15441 0.003682 -0.002157 -0.009153
1.81872 12.53101 2.47765 0.009814 0.000094 0.002154
11.08080 13.08121 3.27004 0.002217 -0.000237 -0.002900
10.53468 12.29320 0.99327 0.004538 -0.000421 -0.002800
1.48494 1.81167 7.65718 0.002763 0.002029 -0.002350
10.90641 12.23625 7.73901 -0.005190 -0.002131 -0.003591
9.79247 1.12489 11.97317 -0.002385 -0.004828 -0.003557
9.14225 1.90825 0.67244 0.009270 -0.000524 -0.000689
13.26809 2.67529 1.61945 -0.004211 -0.000630 0.002162
0.47215 1.84344 12.93387 0.005262 -0.002489 0.001521
8.92452 4.07425 1.16744 -0.001686 0.001059 -0.002979
7.01564 5.24429 2.23403 -0.001090 -0.000087 -0.001985
8.50420 4.14404 6.11429 -0.000670 -0.000805 0.021563
10.39979 2.91809 5.03991 0.008103 -0.002020 0.002798
7.24523 9.09824 7.23583 -0.010933 -0.007381 -0.003188
3.13568 6.13492 7.18515 -0.000384 0.005428 -0.003889
1.10110 10.12527 9.31394 -0.002549 0.000320 0.002023
13.41032 12.11895 9.97358 0.001225 0.001857 -0.001513
3.57797 0.29966 11.57394 0.002950 0.009236 0.003903
4.74330 11.65306 11.05377 0.002098 0.003525 0.005764
13.27097 3.36346 11.25929 0.004448 -0.001809 -0.014800
11.52231 3.44068 9.49136 0.005175 0.001266 -0.005871
1.16598 4.98890 6.94031 -0.002327 -0.006266 0.007019
2.92101 4.35775 8.56509 0.009051 -0.005484 -0.006939
11.80779 7.27029 3.76078 0.000215 -0.005540 -0.006603
9.74344 8.43160 8.26286 -0.000101 0.000033 -0.002004
7.79674 10.64072 2.47910 0.003071 -0.000164 0.000401
6.39301 12.54407 1.74293 -0.013280 -0.005902 -0.017297
7.86738 1.43310 5.02396 -0.000540 0.017678 0.010612
9.28204 12.99222 5.77013 0.001091 0.001370 -0.007379
4.04894 2.73274 3.06712 0.003425 0.002301 0.015892
2.84053 3.46530 1.00647 0.009760 -0.002547 0.006577
5.83254 1.51176 12.12592 -0.007083 0.000370 -0.004170
7.05837 0.84867 0.61487 -0.008127 0.002208 -0.006053
11.30600 6.60559 10.41074 0.015299 0.002571 0.008870
3.72060 2.85536 12.30037 -0.008227 0.000726 -0.010071
-----------------------------------------------------------------------------------
total drift: 0.001199 -0.015941 0.042182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6364222250 eV
energy without entropy= -1428.6845118973 energy(sigma->0) = -1428.65245212
d Force = 0.9592284E-04[ 0.106E-03, 0.860E-04] d Energy = 0.1116997E-03-0.158E-04
d Force =-0.2470925E+00[-0.247E+00,-0.247E+00] d Ewald =-0.2470930E+00 0.451E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2089888E-05 (-0.1101227E-01)
number of electron 692.0000011 magnetization
augmentation part 29.5126641 magnetization
free energy = -0.142863642716E+04 energy without entropy= -0.142868452199E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1732026E-03 (-0.2210233E-03)
number of electron 692.0000011 magnetization
augmentation part 29.5127654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
1.0091
free energy = -0.142863660037E+04 energy without entropy= -0.142868473315E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 3) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1204431E-04 (-0.5406443E-05)
number of electron 692.0000011 magnetization
augmentation part 29.5127105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
0.9770 2.0955
free energy = -0.142863658832E+04 energy without entropy= -0.142868472766E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 107( 4) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5122711E-06 (-0.2603925E-05)
number of electron 692.0000011 magnetization
augmentation part 29.5127105 magnetization
free energy = -0.142863658883E+04 energy without entropy= -0.142868471338E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1548 2 -55.2499 3 -55.2679 4 -57.1735 5 -55.1146
6 -55.3191 7 -55.3341 8 -55.2189 9 -57.2588 10 -57.2802
11 -55.3712 12 -54.4523 13 -54.3349 14 -55.8843 15 -54.3867
16 -54.5038 17 -55.6880 18 -54.2670 19 -54.3685 20 -55.4064
21 -54.4223 22 -54.2592 23 -57.4266 24 -55.5357 25 -55.5309
26 -57.4679 27 -55.4341 28 -55.5393 29 -55.5079 30 -55.3558
31 -57.4049 32 -57.4461 33 -55.3194 34 -54.1299 35 -54.0796
36 -55.4449 37 -53.8928 38 -54.1519 39 -55.5856 40 -54.1511
41 -54.3220 42 -55.2682 43 -54.2814 44 -54.1407 45 -57.3207
46 -55.3464 47 -55.4253 48 -57.3097 49 -55.2925 50 -55.4967
51 -55.2687 52 -55.2137 53 -56.9580 54 -57.5113 55 -55.3801
56 -54.2106 57 -54.3028 58 -55.7128 59 -54.1837 60 -54.2817
61 -55.9906 62 -54.3990 63 -54.5688 64 -55.4106 65 -54.6702
66 -54.5143 67 -57.2277 68 -55.3990 69 -55.3978 70 -57.2889
71 -55.2410 72 -55.3403 73 -55.3906 74 -55.3205 75 -57.3286
76 -57.1715 77 -55.3156 78 -54.1820 79 -54.2376 80 -55.7607
81 -54.1475 82 -54.1951 83 -56.4690 84 -55.0557 85 -55.0443
86 -56.0613 87 -55.1967 88 -54.6361 89 -57.8907 90 -55.6164
91 -55.6212 92 -57.7344 93 -55.4275 94 -55.4576 95 -55.4371
96 -55.4166 97 -57.3592 98 -57.3097 99 -55.4555 100 -54.5511
101 -54.4357 102 -55.8752 103 -54.3202 104 -54.5278 105 -55.4711
106 -53.7986 107 -53.8626 108 -53.6535 109 -53.9823 110 -54.0579
111 -70.2711 112 -70.6376 113 -70.9064 114 -70.8770 115 -70.7003
116 -70.5785 117 -70.6055 118 -70.6984 119 -71.2025 120 -70.8080
121 -77.2721 122 -75.8458 123 -75.8186 124 -75.9613 125 -76.0159
126 -76.8735 127 -76.1014 128 -76.1889 129 -76.1431 130 -76.1498
131 -77.3091 132 -76.0994 133 -75.9452 134 -75.5386 135 -75.7699
136 -77.1965 137 -75.8580 138 -76.0248 139 -76.0117 140 -75.8826
141 -77.1449 142 -76.7123 143 -76.4599 144 -76.0713 145 -76.0025
146 -37.9647 147 -38.1300 148 -37.6386 149 -37.6446 150 -37.7672
151 -37.7839 152 -37.4830 153 -37.5258 154 -37.7656 155 -37.6660
156 -38.4096 157 -38.2187 158 -37.2854 159 -37.4145 160 -36.9787
161 -37.2917 162 -37.3414 163 -37.4390 164 -37.5856 165 -37.4513
166 -38.3012 167 -38.1298 168 -37.2465 169 -37.7265 170 -37.4158
171 -37.4494 172 -37.6397 173 -37.7316 174 -38.0398 175 -37.8691
176 -38.1807 177 -38.2679 178 -37.2776 179 -37.6869 180 -37.3856
181 -37.2088 182 -37.8901 183 -38.1198 184 -38.1969 185 -37.7567
186 -38.3406 187 -38.3719 188 -37.7095 189 -37.7585 190 -37.6101
191 -37.8166 192 -36.8910 193 -37.0623 194 -37.3301 195 -37.5822
196 -39.8372 197 -36.8078
E-fermi : -0.3994 XC(G=0): -7.3458 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0003 2.00000
2 -22.6787 2.00000
3 -22.6668 2.00000
4 -22.6252 2.00000
5 -22.6193 2.00000
6 -22.5751 2.00000
7 -22.5678 2.00000
8 -22.5406 2.00000
9 -22.4777 2.00000
10 -22.4481 2.00000
11 -22.4137 2.00000
12 -22.4027 2.00000
13 -22.3502 2.00000
14 -22.2938 2.00000
15 -22.2257 2.00000
16 -22.1004 2.00000
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27 -19.9545 2.00000
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94 -11.7518 2.00000
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98 -11.4556 2.00000
99 -11.3277 2.00000
100 -11.2097 2.00000
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103 -11.0468 2.00000
104 -10.9960 2.00000
105 -10.9846 2.00000
106 -10.8999 2.00000
107 -10.8351 2.00000
108 -10.6941 2.00000
109 -10.6583 2.00000
110 -10.5733 2.00000
111 -10.5504 2.00000
112 -10.5328 2.00000
113 -10.4230 2.00000
114 -10.3808 2.00000
115 -10.3423 2.00000
116 -10.2733 2.00000
117 -10.2675 2.00000
118 -10.2077 2.00000
119 -10.1853 2.00000
120 -10.1124 2.00000
121 -10.0570 2.00000
122 -10.0075 2.00000
123 -9.9212 2.00000
124 -9.8015 2.00000
125 -9.7129 2.00000
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127 -9.4777 2.00000
128 -9.4187 2.00000
129 -9.3305 2.00000
130 -9.2198 2.00000
131 -9.1763 2.00000
132 -9.1189 2.00000
133 -9.1036 2.00000
134 -9.0456 2.00000
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136 -8.8638 2.00000
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139 -8.7885 2.00000
140 -8.7128 2.00000
141 -8.7042 2.00000
142 -8.4673 2.00000
143 -8.4021 2.00000
144 -8.3564 2.00000
145 -8.2859 2.00000
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147 -8.1105 2.00000
148 -8.0774 2.00000
149 -8.0170 2.00000
150 -7.9040 2.00000
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152 -7.8503 2.00000
153 -7.8037 2.00000
154 -7.7836 2.00000
155 -7.7148 2.00000
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157 -7.6289 2.00000
158 -7.5774 2.00000
159 -7.5336 2.00000
160 -7.4290 2.00000
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162 -7.3455 2.00000
163 -7.3021 2.00000
164 -7.2171 2.00000
165 -7.1927 2.00000
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168 -7.1213 2.00000
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170 -7.1030 2.00000
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201 -6.2727 2.00000
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208 -6.1052 2.00000
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211 -6.0050 2.00000
212 -5.9972 2.00000
213 -5.9544 2.00000
214 -5.9444 2.00000
215 -5.9200 2.00000
216 -5.9109 2.00000
217 -5.8923 2.00000
218 -5.8702 2.00000
219 -5.8538 2.00000
220 -5.8310 2.00000
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223 -5.7540 2.00000
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230 -5.5502 2.00000
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234 -5.4605 2.00000
235 -5.4515 2.00000
236 -5.4030 2.00000
237 -5.3813 2.00000
238 -5.3600 2.00000
239 -5.3289 2.00000
240 -5.3081 2.00000
241 -5.2866 2.00000
242 -5.2596 2.00000
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244 -5.2021 2.00000
245 -5.1912 2.00000
246 -5.1740 2.00000
247 -5.1199 2.00000
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249 -5.0916 2.00000
250 -5.0820 2.00000
251 -5.0573 2.00000
252 -5.0110 2.00000
253 -4.9791 2.00000
254 -4.9628 2.00000
255 -4.9433 2.00000
256 -4.9199 2.00000
257 -4.8554 2.00000
258 -4.8427 2.00000
259 -4.8181 2.00000
260 -4.7854 2.00000
261 -4.7707 2.00000
262 -4.7406 2.00000
263 -4.6963 2.00000
264 -4.6474 2.00000
265 -4.6318 2.00000
266 -4.5642 2.00000
267 -4.4918 2.00000
268 -4.3970 2.00000
269 -4.3430 2.00000
270 -4.3204 2.00000
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272 -4.1520 2.00000
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275 -4.0798 2.00000
276 -3.9948 2.00000
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279 -3.8095 2.00000
280 -3.7059 2.00000
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282 -3.5605 2.00000
283 -3.4603 2.00000
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285 -3.4177 2.00000
286 -3.4096 2.00000
287 -3.2677 2.00000
288 -3.1428 2.00000
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290 -2.9852 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
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0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.120 -4.354 -0.452 -0.034 -0.309 -0.106 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3828.14964 112.22926 -2837.61118 -149.08468 2269.78701 1170.46839
Hartree 6017.54253 9692.13878 6595.44621 -289.67925 1162.61159 236.46848
E(xc) -2772.86230 -2774.59835 -2771.94409 1.07128 5.78568 4.99511
Local -10824.34902-18527.76750-12440.05264 467.22612 -3360.88523 -1325.08548
n-local -1259.70274 -1258.86061 -1258.50745 -8.30398 0.22235 -5.31732
augment 137.09495 139.34401 140.83403 -0.38530 2.27069 0.18758
Kinetic 11614.78715 11705.98092 11657.91892 -18.79401 -80.96748 -77.25932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8246923 -15.7191075 -18.1018193 2.0501816 -1.1753881 4.4574518
in kB -12.9293500 -10.2517527 -11.8057195 1.3370959 -0.7665695 2.9070794
external PRESSURE = -11.6622740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.114E+02 0.391E+01 0.593E+02 -.945E-12 -.327E-12 -.178E-13 -.113E+02 -.390E+01 -.592E+02 -.408E-01 -.216E-01 -.358E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62123 5.97462 11.95025 -0.015566 0.005822 -0.013566
0.30710 6.68147 12.55707 0.009586 -0.011028 0.011088
0.39826 7.95172 11.96998 0.016431 0.017316 0.001126
12.79427 8.06015 10.93229 -0.004817 -0.010011 -0.002695
1.32110 8.89771 12.40333 -0.012541 -0.003039 -0.010261
2.12461 8.49082 13.46222 -0.002696 0.007541 -0.005067
2.04261 7.21355 0.49663 -0.005288 -0.012903 0.005960
1.13902 6.25704 0.04995 -0.006715 -0.007555 -0.002655
2.88114 7.19249 1.72203 0.006167 0.011530 -0.002864
3.01527 9.32640 0.76503 0.004188 -0.011475 0.000028
3.64405 9.09555 3.14131 0.001322 -0.003064 -0.008353
4.58702 10.11193 3.28065 0.006091 0.007795 0.011392
4.68188 10.82350 4.47827 -0.002589 -0.003030 -0.001865
3.82678 10.49609 5.52853 -0.002275 0.004844 0.016159
2.88679 9.46591 5.39624 -0.011218 -0.005844 0.004990
2.79492 8.76626 4.20708 0.004344 0.013706 0.005842
4.48058 12.29110 7.05565 -0.003576 -0.013488 0.006656
5.86884 12.39089 7.09317 -0.004497 0.000741 -0.007711
6.44908 0.04426 7.67813 -0.010441 0.000359 0.004781
5.63661 1.04749 8.20810 -0.003606 -0.000330 0.001773
4.24430 0.95506 8.12783 0.007377 -0.010561 0.002569
3.67141 13.30831 7.54842 0.006791 0.013640 -0.001859
7.16524 2.06199 9.93270 0.004046 0.002492 0.002232
7.29401 3.43615 10.49047 -0.002490 0.008682 0.008169
6.35727 4.25658 9.85399 -0.001990 0.014272 0.008716
5.67794 3.45918 8.81152 0.005628 -0.003528 0.001437
6.16767 5.59454 10.18531 0.005969 -0.004729 -0.004303
7.03357 6.07614 11.15856 0.002541 0.008579 0.001023
7.99343 5.26481 11.76884 -0.005524 -0.000158 -0.007498
8.14637 3.91356 11.48001 0.005521 -0.000021 0.007075
8.85167 6.12004 12.61658 -0.004387 -0.000873 0.000345
7.23831 7.47248 11.62559 -0.006035 -0.003412 -0.002637
9.28815 8.57497 12.60060 0.019824 0.015118 -0.001529
10.26543 8.52107 0.06243 -0.005772 -0.005466 0.006360
11.25883 9.48963 0.10962 0.006346 0.014514 -0.000916
11.25636 10.53695 12.72967 0.007743 -0.000396 -0.004660
10.24663 10.63548 11.77279 0.008849 0.010120 0.000431
9.26490 9.65316 11.70154 -0.005970 -0.003200 -0.014110
12.60353 11.97518 0.45843 0.005227 0.007699 -0.006691
0.46986 12.10321 0.84358 0.002790 0.002582 0.029824
0.77970 12.50071 2.15050 -0.023972 -0.004127 -0.022949
13.21327 12.80418 3.03374 0.017231 0.004801 0.011085
11.88291 12.78527 2.59371 -0.012465 -0.005434 -0.023255
11.57240 12.35745 1.31874 0.002388 0.001013 0.007561
12.54381 12.32542 5.32419 0.000301 -0.002555 -0.003251
12.60011 13.03584 6.60683 -0.008644 -0.005869 0.004822
0.19102 0.47589 6.54667 0.014705 0.009748 0.014142
0.67907 0.52775 5.12469 0.003487 -0.007570 -0.008715
0.61439 1.15817 7.68419 -0.002915 -0.000398 0.002057
13.31119 0.95810 8.83087 0.009991 0.010797 -0.005309
12.14158 0.20439 8.80224 -0.012879 -0.008114 -0.000754
11.77376 12.89780 7.71030 -0.010404 -0.003432 0.000378
11.44360 0.31382 10.09544 -0.002479 0.003701 0.003189
0.04170 1.48298 10.24521 0.008669 -0.011056 -0.002716
11.91000 1.47534 12.25644 -0.001824 0.004240 -0.000582
10.55959 1.49434 12.65118 -0.015600 -0.004760 0.011568
10.19176 1.94255 0.38106 0.005983 0.005303 0.006117
11.16276 2.40548 1.27113 -0.008652 -0.017205 -0.020733
12.50910 2.36126 0.90072 0.007455 0.007001 0.008250
12.88405 1.88858 13.18439 -0.008826 -0.001440 0.005271
9.76747 3.39724 3.03780 -0.011928 0.005038 0.005161
8.80610 4.03702 2.24669 0.016308 -0.012972 -0.000583
7.74204 4.71334 2.85052 0.008983 -0.003518 -0.002720
7.62739 4.75453 4.23846 0.004496 -0.000353 -0.022267
8.58323 4.09767 5.02599 0.002127 0.000736 0.001169
9.64188 3.41894 4.43568 -0.016558 0.007094 -0.028560
5.39735 5.36975 5.41821 -0.006353 0.002246 -0.004362
5.12012 6.50866 6.36798 -0.012767 -0.007375 -0.002516
6.22801 7.36441 6.35875 -0.003003 0.008701 0.006717
7.17476 6.87699 5.33366 -0.000806 -0.010587 -0.007541
6.37189 8.44536 7.22521 -0.009508 0.003354 0.007179
5.30118 8.65076 8.08373 0.017246 -0.000944 -0.015672
4.14977 7.86162 8.04661 -0.002692 -0.009300 -0.001735
4.02715 6.75741 7.19976 0.009973 -0.004690 -0.010400
3.14943 8.47927 8.96390 -0.005376 0.004324 0.006563
5.10118 9.75125 9.05567 -0.011593 -0.013623 -0.006238
3.04116 10.76852 10.04052 -0.005794 0.002545 -0.003052
1.67669 10.92458 9.77261 0.004741 -0.007639 0.001927
1.00922 12.09288 10.13120 -0.002017 0.000816 -0.002000
1.71591 13.16954 10.67490 -0.006557 -0.000081 -0.000924
3.04664 12.97039 11.05743 -0.003667 0.001969 0.003107
3.70227 11.77434 10.76675 -0.001962 -0.008588 0.000064
1.51915 3.60988 10.06343 -0.002084 0.001903 -0.022136
0.11123 3.05721 10.24379 -0.004862 0.015139 0.045420
12.57785 3.59508 9.27063 -0.004286 -0.008735 0.007768
12.96804 4.30129 8.18377 -0.055212 -0.010869 0.000516
0.90215 4.51122 7.88438 0.063087 -0.003365 -0.008122
1.86927 4.15256 8.75958 -0.021434 0.002508 -0.006418
11.08418 5.87678 7.98432 0.017853 -0.018998 -0.014185
10.87248 6.99756 7.06335 -0.005602 0.014754 0.006081
11.50942 6.70491 5.84877 -0.004017 -0.002988 -0.007975
12.29093 5.45671 6.03490 -0.006636 0.003703 0.004025
11.38000 7.52535 4.73079 -0.004596 0.006331 -0.008607
10.62444 8.67437 4.94281 0.007948 -0.007895 0.000269
10.10747 9.01268 6.19494 -0.011294 -0.002254 0.005665
10.19023 8.18190 7.30032 -0.005586 -0.001152 0.011481
9.32908 10.25941 6.06714 -0.016096 0.017718 0.017724
10.08899 9.65441 3.96132 -0.008170 0.007313 0.017864
8.61154 11.68913 4.17996 -0.001737 0.001032 0.009785
7.82347 11.58059 3.03016 0.012002 -0.019970 0.005150
7.04180 12.65658 2.60962 -0.000011 0.011419 0.000798
7.04963 0.37534 3.35184 0.004374 0.010154 0.015654
7.87939 0.49599 4.47243 0.006925 -0.012761 -0.005739
8.66080 12.90145 4.88146 0.010593 -0.018698 0.013312
5.59795 1.73306 1.95449 -0.009775 0.021279 0.008687
4.41686 2.47181 2.07429 0.000454 -0.003933 0.003975
3.75470 2.87587 0.91783 0.016687 -0.013464 0.016065
4.25349 2.53851 13.19438 -0.010036 -0.001574 -0.005158
5.43190 1.79908 13.09860 0.015393 -0.009513 -0.003371
6.12453 1.40289 0.70397 0.005959 -0.007592 0.012863
12.08482 6.86255 11.02723 -0.007498 -0.024470 0.007833
3.38231 8.51147 1.87111 0.002184 -0.001725 0.005941
6.19471 2.15457 8.90110 0.001067 -0.000345 -0.000963
8.42712 7.45860 12.39773 -0.001781 0.004914 -0.001953
13.38403 13.01821 4.43325 0.001638 -0.004049 0.001243
12.26865 1.05716 10.94078 -0.001074 -0.012806 -0.031944
6.70603 5.62785 4.90594 -0.006242 0.011183 0.015221
3.74701 9.64958 9.49827 -0.010552 -0.000476 0.007075
12.04472 5.03388 7.38629 -0.017095 0.023057 -0.001428
9.29893 10.56777 4.70347 0.014892 -0.011433 -0.004179
3.79901 11.11802 6.75189 0.002869 0.000223 -0.006157
12.20248 4.84937 12.19151 0.006543 0.014844 0.000974
12.55020 8.96228 10.14354 0.002450 0.001884 0.002662
3.07308 6.26918 2.49836 -0.003901 -0.006923 0.006331
3.33195 10.49557 0.61365 0.001527 0.010667 0.000678
12.28823 11.47828 12.73862 0.001105 -0.001616 -0.007836
7.72185 1.04089 10.29761 -0.005581 0.001544 0.002558
4.83891 3.83770 8.00528 0.003288 -0.000136 -0.004556
9.76682 5.75920 13.33917 0.003033 -0.002917 0.005021
6.54276 8.44840 11.38708 0.000700 0.008233 0.004292
10.91487 2.78740 2.58139 0.000129 0.005318 0.010242
11.92767 11.29691 5.07874 -0.000016 0.002012 -0.001765
1.51927 1.25513 4.62779 0.003210 0.002245 -0.001918
10.33249 13.32267 10.34368 0.008616 0.009081 0.001742
2.30701 3.66113 11.01426 0.006047 0.000375 0.007373
1.21781 0.98719 10.88886 0.001303 0.001303 0.006003
4.70031 4.41943 5.12978 -0.010886 -0.007457 -0.003252
8.17559 7.43388 4.90370 0.002508 0.005773 -0.004474
2.01513 8.07131 9.18623 0.001076 0.000321 0.001941
5.90882 10.59878 9.38700 0.007637 0.012293 0.010170
6.23793 1.45681 3.15018 -0.011449 0.006721 -0.013193
10.53958 5.67811 9.06902 0.001064 -0.003730 -0.003912
13.02851 4.88452 5.25182 -0.000972 -0.005858 0.004417
8.77599 10.88042 6.97207 0.008386 -0.009214 -0.010488
10.22942 9.66917 2.75353 0.002826 -0.000770 -0.013959
1.36797 9.90116 11.98534 0.000705 -0.001905 0.000385
1.03963 5.27448 0.51235 0.000473 0.004315 0.003465
5.22491 10.37549 2.44026 0.006499 0.001377 -0.012490
5.40026 11.63589 4.57378 -0.004226 -0.003469 -0.003305
2.20850 9.25335 6.22327 0.005113 0.009890 0.001129
2.04608 7.98304 4.09229 -0.002046 0.001353 0.003934
6.51199 11.58665 6.74384 0.005962 -0.003427 -0.000021
7.53226 0.09941 7.77313 0.007196 0.003431 0.001201
3.62030 1.73285 8.56176 0.000446 0.005704 0.001522
2.59443 13.16442 7.53862 -0.010719 -0.003298 0.000015
5.42513 6.21952 9.69162 0.001882 0.001219 -0.001409
8.90989 3.30073 11.95916 -0.005003 0.000719 0.000126
10.26472 7.71851 0.79193 0.001474 0.000238 0.001691
12.01340 9.44823 0.89325 0.004987 -0.000683 0.005555
10.22173 11.47879 11.08564 0.005095 0.001640 -0.002763
8.48312 9.73645 10.94728 0.009070 0.003500 0.001177
1.27205 11.84010 0.15464 0.003587 -0.002269 -0.010747
1.81901 12.53093 2.47762 0.015200 0.000405 0.005209
11.08119 13.08135 3.26952 -0.002080 0.001749 0.002311
10.53519 12.29348 0.99286 0.001851 -0.000710 -0.003438
1.48509 1.81131 7.65728 0.000772 0.000531 -0.002000
10.90618 12.23627 7.73866 -0.006265 -0.002882 -0.003154
9.79231 1.12521 11.97332 -0.003775 -0.006398 -0.007069
9.14207 1.90854 0.67229 0.008152 -0.001349 -0.001254
13.26813 2.67514 1.61925 -0.005764 -0.000970 0.001568
0.47190 1.84331 12.93389 0.009749 -0.002903 -0.000062
8.92434 4.07409 1.16728 -0.002271 0.001802 -0.005142
7.01533 5.24393 2.23360 -0.002178 0.000903 -0.002166
8.50391 4.14433 6.11393 -0.000808 -0.000903 0.020675
10.39967 2.91852 5.03971 0.010238 -0.003506 0.005000
7.24488 9.09806 7.23546 -0.009961 -0.006434 -0.002978
3.13521 6.13480 7.18502 0.000397 0.005983 -0.004118
1.10070 10.12509 9.31381 -0.003553 -0.001694 0.000947
13.40991 12.11873 9.97355 0.001862 0.001588 -0.001575
3.57776 0.29938 11.57395 0.001596 0.007689 0.002599
4.74307 11.65277 11.05367 0.002222 0.003296 0.005744
13.27153 3.36332 11.25941 0.007284 -0.004359 -0.023733
11.52237 3.44067 9.49188 0.008320 0.001804 -0.006719
1.16579 4.98834 6.93987 -0.003442 -0.005848 0.006733
2.92108 4.35690 8.56425 0.012047 -0.004255 -0.007935
11.80750 7.27008 3.76087 0.001226 -0.006441 -0.008091
9.74333 8.43163 8.26307 -0.000498 0.000865 -0.001650
7.79678 10.64069 2.47949 0.002477 -0.000442 -0.000455
6.39331 12.54415 1.74315 -0.015295 -0.006480 -0.019967
7.86774 1.43313 5.02407 -0.001098 0.017175 0.009689
9.28206 12.99205 5.77043 -0.000377 0.001957 -0.009643
4.04952 2.73322 3.06743 0.004724 0.001461 0.014385
2.84064 3.46534 1.00711 0.004535 0.001293 0.007179
5.83161 1.51119 12.12627 -0.004414 -0.000818 -0.012684
7.05816 0.84852 0.61466 -0.010123 0.003379 -0.007332
11.30633 6.60511 10.41087 0.015778 0.003429 0.009321
3.71984 2.85500 12.30085 -0.007544 0.000147 -0.009021
-----------------------------------------------------------------------------------
total drift: 0.007925 -0.012759 0.054086
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6365888345 eV
energy without entropy= -1428.6847133809 energy(sigma->0) = -1428.65263035
d Force = 0.1480186E-03[ 0.843E-04, 0.212E-03] d Energy = 0.1666094E-03-0.186E-04
d Force =-0.4935094E+00[-0.493E+00,-0.494E+00] d Ewald =-0.4935095E+00 0.482E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5832587E-03 (-0.4441521E-01)
number of electron 692.0000008 magnetization
augmentation part 29.5131762 magnetization
free energy = -0.142863600506E+04 energy without entropy= -0.142868420615E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.7253918E-03 (-0.9111100E-03)
number of electron 692.0000008 magnetization
augmentation part 29.5133682 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9760
0.9760
free energy = -0.142863673046E+04 energy without entropy= -0.142868496060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 3) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.5076353E-04 (-0.2176619E-04)
number of electron 692.0000008 magnetization
augmentation part 29.5132359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
0.9685 2.0394
free energy = -0.142863667969E+04 energy without entropy= -0.142868495117E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.6475602E-09 (-0.1049646E-04)
number of electron 692.0000008 magnetization
augmentation part 29.5131589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.2760 0.9268 0.9268
free energy = -0.142863667969E+04 energy without entropy= -0.142868489577E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 108( 5) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1136941E-06 (-0.1887656E-05)
number of electron 692.0000008 magnetization
augmentation part 29.5131589 magnetization
free energy = -0.142863667981E+04 energy without entropy= -0.142868496154E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1547 2 -55.2499 3 -55.2676 4 -57.1727 5 -55.1145
6 -55.3190 7 -55.3338 8 -55.2191 9 -57.2589 10 -57.2799
11 -55.3709 12 -54.4518 13 -54.3345 14 -55.8844 15 -54.3862
16 -54.5034 17 -55.6877 18 -54.2667 19 -54.3682 20 -55.4060
21 -54.4220 22 -54.2587 23 -57.4262 24 -55.5356 25 -55.5306
26 -57.4678 27 -55.4338 28 -55.5388 29 -55.5079 30 -55.3558
31 -57.4050 32 -57.4460 33 -55.3188 34 -54.1296 35 -54.0788
36 -55.4443 37 -53.8922 38 -54.1519 39 -55.5862 40 -54.1520
41 -54.3228 42 -55.2690 43 -54.2819 44 -54.1417 45 -57.3205
46 -55.3461 47 -55.4250 48 -57.3102 49 -55.2925 50 -55.4963
51 -55.2686 52 -55.2136 53 -56.9581 54 -57.5114 55 -55.3801
56 -54.2102 57 -54.3030 58 -55.7135 59 -54.1841 60 -54.2816
61 -55.9905 62 -54.3981 63 -54.5680 64 -55.4098 65 -54.6695
66 -54.5136 67 -57.2276 68 -55.3988 69 -55.3972 70 -57.2886
71 -55.2408 72 -55.3397 73 -55.3897 74 -55.3202 75 -57.3271
76 -57.1711 77 -55.3143 78 -54.1808 79 -54.2367 80 -55.7595
81 -54.1467 82 -54.1942 83 -56.4688 84 -55.0572 85 -55.0451
86 -56.0618 87 -55.1967 88 -54.6365 89 -57.8916 90 -55.6170
91 -55.6214 92 -57.7347 93 -55.4278 94 -55.4580 95 -55.4373
96 -55.4170 97 -57.3586 98 -57.3107 99 -55.4563 100 -54.5515
101 -54.4362 102 -55.8766 103 -54.3212 104 -54.5282 105 -55.4721
106 -53.7987 107 -53.8618 108 -53.6533 109 -53.9811 110 -54.0581
111 -70.2701 112 -70.6367 113 -70.9068 114 -70.8772 115 -70.7006
116 -70.5789 117 -70.6051 118 -70.6968 119 -71.2017 120 -70.8093
121 -77.2727 122 -75.8469 123 -75.8174 124 -75.9627 125 -76.0159
126 -76.8738 127 -76.1005 128 -76.1883 129 -76.1430 130 -76.1503
131 -77.3102 132 -76.0985 133 -75.9461 134 -75.5387 135 -75.7680
136 -77.1954 137 -75.8595 138 -76.0237 139 -76.0113 140 -75.8828
141 -77.1483 142 -76.7146 143 -76.4605 144 -76.0696 145 -76.0040
146 -37.9641 147 -38.1308 148 -37.6412 149 -37.6483 150 -37.7694
151 -37.7882 152 -37.4811 153 -37.5268 154 -37.7663 155 -37.6653
156 -38.4090 157 -38.2189 158 -37.2840 159 -37.4139 160 -36.9779
161 -37.2899 162 -37.3424 163 -37.4433 164 -37.5901 165 -37.4543
166 -38.3002 167 -38.1304 168 -37.2479 169 -37.7277 170 -37.4152
171 -37.4522 172 -37.6407 173 -37.7312 174 -38.0381 175 -37.8714
176 -38.1813 177 -38.2673 178 -37.2774 179 -37.6855 180 -37.3838
181 -37.2084 182 -37.8862 183 -38.1192 184 -38.1970 185 -37.7587
186 -38.3420 187 -38.3728 188 -37.7099 189 -37.7610 190 -37.6106
191 -37.8149 192 -36.8890 193 -37.0660 194 -37.3336 195 -37.5803
196 -39.8360 197 -36.8055
E-fermi : -0.3999 XC(G=0): -7.3458 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0010 2.00000
2 -22.6777 2.00000
3 -22.6689 2.00000
4 -22.6250 2.00000
5 -22.6222 2.00000
6 -22.5752 2.00000
7 -22.5709 2.00000
8 -22.5407 2.00000
9 -22.4804 2.00000
10 -22.4479 2.00000
11 -22.4145 2.00000
12 -22.4021 2.00000
13 -22.3509 2.00000
14 -22.2948 2.00000
15 -22.2260 2.00000
16 -22.0992 2.00000
17 -22.0837 2.00000
18 -21.9855 2.00000
19 -21.9349 2.00000
20 -21.9120 2.00000
21 -21.8822 2.00000
22 -21.8666 2.00000
23 -21.7977 2.00000
24 -21.7422 2.00000
25 -21.5026 2.00000
26 -20.2865 2.00000
27 -19.9551 2.00000
28 -19.8912 2.00000
29 -19.8799 2.00000
30 -19.7776 2.00000
31 -19.7466 2.00000
32 -19.7378 2.00000
33 -19.6988 2.00000
34 -19.6540 2.00000
35 -19.3830 2.00000
36 -18.1743 2.00000
37 -18.1027 2.00000
38 -17.9810 2.00000
39 -17.9329 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3829.14109 111.43752 -2834.84372 -147.63279 2269.14654 1171.79013
Hartree 6016.99833 9691.80926 6597.21490 -289.03417 1162.34330 237.30035
E(xc) -2772.87690 -2774.61310 -2771.95066 1.07457 5.78409 4.99797
Local -10822.76901-18526.68145-12444.54885 465.26444 -3360.03084 -1327.19520
n-local -1259.71612 -1258.87638 -1258.53820 -8.31111 0.22148 -5.31612
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Kinetic 11614.84513 11706.10940 11657.94456 -18.89549 -80.92170 -77.31372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7493962 -15.6549907 -18.0700789 2.0782211 -1.1861372 4.4475600
in kB -12.8802430 -10.2099367 -11.7850189 1.3553828 -0.7735798 2.9006281
external PRESSURE = -11.6250662 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.284E+02 -.350E+02 -.120E+02 -.318E+02 0.392E+02 0.143E+02 0.335E+01 -.420E+01 -.230E+01 -.349E-03 -.124E-04 -.782E-04
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0.387E+02 -.232E+02 0.350E+01 -.427E+02 0.266E+02 -.617E+01 0.404E+01 -.338E+01 0.267E+01 0.307E-03 0.154E-03 -.180E-03
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0.306E+02 -.244E+02 0.335E+02 -.308E+02 0.291E+02 -.373E+02 0.182E+00 -.466E+01 0.375E+01 0.709E-03 -.524E-03 0.354E-03
0.401E+02 -.269E+02 0.365E+02 -.444E+02 0.275E+02 -.405E+02 0.427E+01 -.551E+00 0.404E+01 0.590E-03 -.305E-03 -.543E-06
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0.455E+02 -.288E+02 -.227E+02 -.499E+02 0.304E+02 0.263E+02 0.435E+01 -.158E+01 -.354E+01 0.479E-03 0.327E-03 -.147E-03
0.749E+02 -.208E+01 0.995E+01 -.805E+02 0.173E+01 -.117E+02 0.558E+01 0.347E+00 0.172E+01 0.493E-03 0.570E-04 -.513E-03
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0.485E+02 0.322E+02 -.620E+01 -.532E+02 -.358E+02 0.640E+01 0.471E+01 0.359E+01 -.209E+00 0.248E-03 0.804E-04 0.168E-03
0.648E+02 0.181E+02 0.125E+02 -.690E+02 -.203E+02 -.163E+02 0.418E+01 0.215E+01 0.376E+01 0.972E-03 0.156E-03 0.274E-03
0.651E+02 0.125E+02 -.879E+01 -.707E+02 -.127E+02 0.103E+02 0.557E+01 0.209E+00 -.153E+01 0.109E-02 0.177E-03 -.149E-03
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0.123E+02 -.743E+01 0.424E+02 -.116E+02 0.773E+01 -.483E+02 -.695E+00 -.296E+00 0.589E+01 0.528E-03 -.164E-03 0.253E-03
0.487E+02 -.343E+02 0.474E+02 -.526E+02 0.372E+02 -.507E+02 0.389E+01 -.280E+01 0.328E+01 0.394E-03 -.399E-04 0.298E-03
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0.239E+02 -.182E+02 -.570E+02 -.263E+02 0.196E+02 0.622E+02 0.239E+01 -.140E+01 -.522E+01 0.265E-03 0.257E-05 0.130E-03
0.229E+02 0.500E+02 0.554E+02 -.230E+02 -.551E+02 -.584E+02 0.805E-01 0.505E+01 0.299E+01 0.208E-03 -.406E-03 -.252E-03
0.378E+02 0.218E+02 0.620E+02 -.413E+02 -.225E+02 -.667E+02 0.350E+01 0.617E+00 0.467E+01 -.146E-04 -.598E-03 -.466E-03
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0.378E+02 -.162E+02 -.441E+02 -.397E+02 0.176E+02 0.495E+02 0.198E+01 -.144E+01 -.537E+01 -.730E-03 0.554E-03 0.261E-03
0.443E+02 -.298E+02 -.175E+02 -.491E+02 0.329E+02 0.180E+02 0.480E+01 -.313E+01 -.500E+00 -.542E-03 0.122E-03 0.482E-04
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0.550E+02 0.322E+01 0.315E+02 -.605E+02 -.508E+01 -.358E+02 0.552E+01 0.187E+01 0.434E+01 -.326E-03 0.523E-04 -.878E-04
0.105E+02 -.183E+02 0.164E+02 -.135E+02 0.200E+02 -.213E+02 0.299E+01 -.178E+01 0.484E+01 -.703E-03 -.659E-04 -.371E-03
-----------------------------------------------------------------------------------------------
0.114E+02 0.389E+01 0.592E+02 0.671E-12 -.107E-11 -.398E-12 -.114E+02 -.389E+01 -.591E+02 -.955E-02 -.140E-01 -.480E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62171 5.97417 11.95095 -0.021642 0.007316 -0.019141
0.30723 6.68134 12.55765 0.015173 -0.021544 0.022633
0.39834 7.95128 11.97036 0.028623 0.030949 0.004862
12.79448 8.05957 10.93265 -0.001706 -0.011622 0.000080
1.32149 8.89750 12.40352 -0.020544 -0.010746 -0.013286
2.12485 8.49076 13.46256 -0.002408 0.009378 -0.007639
2.04270 7.21365 0.49727 -0.007536 -0.017441 0.006446
1.13909 6.25694 0.05091 -0.006119 0.001760 -0.007001
2.88095 7.19279 1.72290 0.004065 0.024166 -0.010444
3.01553 9.32651 0.76521 0.002423 -0.016281 0.002630
3.64380 9.09619 3.14198 -0.000649 -0.002825 -0.012521
4.58694 10.11242 3.28119 0.002622 0.003909 0.016690
4.68226 10.82398 4.47868 -0.017051 -0.013723 0.003867
3.82692 10.49678 5.52897 -0.002932 0.000591 0.011954
2.88654 9.46680 5.39678 -0.003674 -0.002095 -0.004776
2.79442 8.76707 4.20759 0.017195 0.027820 0.009010
4.48085 12.29155 7.05603 -0.003645 -0.010375 0.006651
5.86907 12.39136 7.09360 0.000827 -0.005303 -0.010160
6.44938 0.04457 7.67876 -0.012527 0.000374 0.001011
5.63707 1.04803 8.20841 -0.008600 -0.002670 0.004694
4.24473 0.95556 8.12837 0.005614 -0.019727 -0.003957
3.67169 13.30866 7.54881 0.008430 0.025306 0.003891
7.16487 2.06228 9.93366 0.008763 -0.002507 0.008367
7.29402 3.43664 10.49113 -0.005010 0.003099 0.003608
6.35787 4.25700 9.85373 0.000551 0.028446 0.016840
5.67882 3.45965 8.81125 0.004555 -0.002894 0.003004
6.16866 5.59535 10.18474 0.005854 -0.014836 -0.009847
7.03433 6.07682 11.15817 0.007838 0.007758 0.004324
7.99373 5.26538 11.76934 -0.011408 -0.000038 -0.013781
8.14609 3.91387 11.48091 0.007826 0.007885 0.011606
8.85197 6.12086 12.61687 -0.005646 -0.004555 -0.000984
7.23922 7.47328 11.62478 -0.005044 -0.006387 -0.000234
9.28879 8.57564 12.60023 0.027272 0.023075 -0.004810
10.26588 8.52213 0.06227 -0.013978 -0.016635 0.010337
11.25928 9.49038 0.10957 0.012268 0.014021 0.007589
11.25746 10.53718 12.72938 0.005923 0.001837 -0.008828
10.24830 10.63545 11.77195 0.013814 0.022178 -0.005724
9.26656 9.65363 11.70059 -0.021209 -0.017719 -0.015492
12.60468 11.97539 0.45809 -0.000944 0.004985 -0.009586
0.47093 12.10326 0.84341 0.004066 0.005463 0.043404
0.78056 12.50070 2.15075 -0.035502 -0.009194 -0.044550
13.21378 12.80396 3.03340 0.025203 0.010577 0.026780
11.88375 12.78566 2.59334 -0.018793 -0.015008 -0.048045
11.57317 12.35780 1.31814 0.019673 0.003780 0.014515
12.54381 12.32549 5.32373 -0.004602 -0.008013 0.001034
12.60008 13.03564 6.60668 -0.015083 -0.010494 0.000772
0.19096 0.47540 6.54657 0.024526 0.020207 0.024103
0.67932 0.52748 5.12473 0.002570 -0.009882 -0.008147
0.61449 1.15751 7.68439 -0.002352 -0.000422 -0.007815
13.31087 0.95767 8.83073 0.016444 0.013637 -0.002616
12.14121 0.20438 8.80195 -0.023695 -0.014760 0.001683
11.77336 12.89765 7.70995 -0.004268 0.002329 0.002300
11.44297 0.31420 10.09528 -0.004699 -0.002043 -0.004747
0.04130 1.48255 10.24502 0.015531 -0.011604 0.001457
11.90960 1.47565 12.25627 0.008561 -0.000119 -0.006431
10.55955 1.49470 12.65102 -0.029080 -0.004714 0.015471
10.19132 1.94273 0.38073 0.017495 0.011560 0.017801
11.16243 2.40563 1.27112 -0.012842 -0.020445 -0.031874
12.50884 2.36111 0.90047 0.006695 0.009008 0.014513
12.88377 1.88845 13.18413 -0.017160 0.001954 0.012091
9.76699 3.39746 3.03736 -0.016029 0.007888 0.013239
8.80549 4.03700 2.24624 0.020020 -0.016801 0.002602
7.74138 4.71304 2.84999 0.005867 -0.000992 -0.009199
7.62645 4.75452 4.23784 0.010495 -0.007225 -0.027932
8.58255 4.09798 5.02520 0.007800 -0.002304 0.010803
9.64163 3.41937 4.43536 -0.028420 0.014118 -0.038604
5.39627 5.36970 5.41730 0.001773 0.005303 -0.003400
5.11933 6.50855 6.36710 -0.027108 -0.005644 0.005881
6.22717 7.36421 6.35795 -0.002345 0.012201 0.008454
7.17386 6.87675 5.33285 0.004832 -0.010425 -0.006134
6.37118 8.44518 7.22455 -0.020197 -0.001501 0.010030
5.30035 8.65051 8.08332 0.032756 -0.002815 -0.027431
4.14917 7.86128 8.04617 -0.008117 -0.010355 -0.000304
4.02622 6.75722 7.19925 0.020933 -0.007499 -0.017467
3.14885 8.47876 8.96358 -0.003106 0.004662 0.005016
5.10054 9.75107 9.05502 -0.027919 -0.028378 -0.008752
3.04045 10.76781 10.04024 -0.004656 0.012420 0.001140
1.67591 10.92404 9.77238 0.010227 -0.006991 0.004088
1.00845 12.09225 10.13109 -0.000726 0.007503 0.000302
1.71520 13.16895 10.67488 -0.000242 -0.003702 0.000252
3.04611 12.96980 11.05735 -0.005843 0.000464 0.002654
3.70179 11.77370 10.76664 -0.010261 -0.010149 -0.004129
1.51967 3.60874 10.06242 0.020864 0.005514 -0.014349
0.11196 3.05667 10.24323 -0.020000 0.020682 0.072549
12.57804 3.59488 9.27105 -0.006836 -0.006065 0.000858
12.96805 4.30084 8.18381 -0.065474 -0.011357 0.001884
0.90173 4.51034 7.88360 0.083671 -0.007274 -0.001231
1.86959 4.15138 8.75831 -0.041191 0.000930 -0.005008
11.08396 5.87655 7.98489 0.026898 -0.019619 -0.021707
10.87237 6.99750 7.06387 -0.008899 0.016445 0.006039
11.50901 6.70484 5.84906 -0.000550 -0.010465 -0.003193
12.29050 5.45628 6.03503 -0.018510 0.014867 0.012307
11.37966 7.52500 4.73094 -0.011615 0.014704 -0.004593
10.62411 8.67429 4.94286 0.014325 -0.021524 0.005323
10.10742 9.01244 6.19512 -0.014856 0.000120 0.009849
10.19004 8.18199 7.30079 0.000881 -0.009748 0.005549
9.32904 10.25908 6.06744 -0.024506 0.030413 0.034315
10.08854 9.65418 3.96156 -0.007596 0.008721 0.028328
8.61165 11.68896 4.18038 -0.003654 0.009051 0.014841
7.82359 11.58061 3.03071 0.014536 -0.026765 0.003347
7.04224 12.65664 2.60995 0.001230 0.007619 -0.001499
7.05032 0.37523 3.35184 0.004681 0.022017 0.022766
7.87991 0.49602 4.47262 0.003559 -0.008086 -0.007880
8.66095 12.90153 4.88174 0.019783 -0.029909 0.020645
5.59862 1.73308 1.95469 -0.023231 0.029886 -0.001529
4.41769 2.47231 2.07478 -0.001198 -0.004340 0.008451
3.75461 2.87628 0.91864 0.029110 -0.023895 0.025351
4.25242 2.53808 13.19530 -0.006950 -0.000973 -0.019292
5.43086 1.79859 13.09886 0.001139 -0.003618 0.003978
6.12404 1.40280 0.70360 0.020790 -0.016541 0.031706
12.08522 6.86212 11.02767 -0.011684 -0.036843 0.010809
3.38194 8.51203 1.87178 0.003253 -0.005763 0.007151
6.19498 2.15493 8.90158 0.004593 0.000563 -0.001799
8.42782 7.45944 12.39741 -0.005123 0.003409 -0.004049
13.38418 13.01806 4.43316 0.004706 -0.002173 -0.007346
12.26821 1.05711 10.94069 -0.002215 -0.009910 -0.034860
6.70510 5.62756 4.90488 -0.012746 0.023719 0.022237
3.74638 9.64908 9.49796 -0.013080 -0.003401 0.006132
12.04463 5.03346 7.38643 -0.027028 0.028921 0.005997
9.29876 10.56756 4.70401 0.012805 -0.009881 -0.008836
3.79926 11.11873 6.75218 0.000809 -0.003388 -0.004285
12.20303 4.84882 12.19206 0.008494 0.016878 0.001037
12.55055 8.96155 10.14384 0.000532 0.008396 -0.002964
3.07268 6.26979 2.49939 -0.002006 -0.014503 0.014278
3.33255 10.49548 0.61338 0.003170 0.015488 -0.000025
12.28926 11.47814 12.73825 0.010213 0.006976 -0.004124
7.72068 1.04095 10.29949 -0.009552 0.007122 0.001048
4.84018 3.83828 8.00468 0.002717 -0.000098 -0.007219
9.76689 5.75992 13.33968 0.005183 -0.000976 0.006857
6.54376 8.44911 11.38584 0.001980 0.011389 0.003138
10.91428 2.78793 2.58111 0.010124 0.000991 0.006450
11.92744 11.29706 5.07823 0.001359 0.004302 -0.002623
1.51977 1.25466 4.62800 0.002957 0.002552 -0.001735
10.33164 13.32317 10.34312 0.012356 0.012826 0.002580
2.30840 3.65953 11.01301 -0.008616 -0.001180 -0.010839
1.21725 0.98655 10.88910 -0.003624 0.000117 0.002757
4.69929 4.41939 5.12915 -0.017029 -0.013094 -0.005861
8.17513 7.43359 4.90372 -0.002117 0.001706 -0.005429
2.01461 8.07060 9.18574 -0.002194 -0.000376 0.003252
5.90783 10.59859 9.38607 0.021729 0.027783 0.015412
6.23898 1.45701 3.14996 -0.007823 0.005907 -0.009780
10.53974 5.67791 9.06976 0.001230 -0.004443 -0.006063
13.02754 4.88415 5.25176 0.007836 -0.013483 -0.005684
8.77617 10.88035 6.97274 0.016301 -0.019597 -0.023689
10.22892 9.66910 2.75394 0.003289 -0.000444 -0.027158
1.36826 9.90085 11.98518 0.001235 -0.003025 0.001302
1.03974 5.27460 0.51374 -0.000389 0.003813 0.002674
5.22485 10.37582 2.44120 0.012047 0.002871 -0.022428
5.40049 11.63599 4.57412 0.004640 0.006022 -0.002198
2.20805 9.25467 6.22336 -0.000008 0.008371 0.009639
2.04556 7.98451 4.09271 -0.012208 -0.009501 0.002709
6.51215 11.58686 6.74414 0.003071 0.001868 0.002588
7.53246 0.09939 7.77360 0.011962 0.004720 0.002552
3.62069 1.73313 8.56235 -0.001100 0.008874 0.003284
2.59464 13.16493 7.53904 -0.008520 -0.003740 0.000219
5.42670 6.22041 9.69024 0.002486 0.001494 0.000061
8.90927 3.30107 11.96064 -0.005530 -0.000759 -0.000640
10.26460 7.71988 0.79224 0.002101 0.001858 -0.000005
12.01349 9.44931 0.89365 0.003944 -0.001620 0.004507
10.22396 11.47860 11.08441 0.005005 -0.001041 -0.000613
8.48493 9.73658 10.94585 0.014183 0.004343 0.005251
1.27351 11.83992 0.15511 0.003571 -0.002519 -0.013659
1.81958 12.53076 2.47755 0.025704 0.000983 0.011318
11.08199 13.08164 3.26846 -0.010453 0.005958 0.012726
10.53622 12.29406 0.99205 -0.003682 -0.000995 -0.005000
1.48539 1.81059 7.65748 -0.002909 -0.002557 -0.001077
10.90572 12.23630 7.73797 -0.008393 -0.004334 -0.002284
9.79201 1.12585 11.97362 -0.006545 -0.009316 -0.013955
9.14169 1.90913 0.67199 0.005863 -0.002898 -0.002425
13.26820 2.67484 1.61886 -0.008697 -0.001557 0.000582
0.47138 1.84304 12.93393 0.018711 -0.003748 -0.003216
8.92399 4.07376 1.16698 -0.003504 0.003309 -0.009327
7.01472 5.24321 2.23274 -0.004279 0.002626 -0.002401
8.50332 4.14490 6.11320 -0.001265 -0.000950 0.019185
10.39943 2.91938 5.03931 0.014771 -0.006460 0.009628
7.24417 9.09771 7.23472 -0.007908 -0.004293 -0.002603
3.13425 6.13454 7.18475 0.001814 0.007247 -0.004511
1.09991 10.12474 9.31356 -0.005509 -0.005421 -0.000895
13.40909 12.11830 9.97350 0.003286 0.000846 -0.001512
3.57734 0.29883 11.57397 -0.001151 0.004645 0.000298
4.74259 11.65220 11.05347 0.002534 0.002621 0.005895
13.27265 3.36303 11.25964 0.013063 -0.009400 -0.041294
11.52249 3.44063 9.49291 0.014610 0.002885 -0.008058
1.16540 4.98721 6.93900 -0.005585 -0.005319 0.006087
2.92121 4.35519 8.56257 0.018010 -0.002373 -0.010075
11.80691 7.26968 3.76106 0.003166 -0.008303 -0.010896
9.74312 8.43169 8.26348 -0.001168 0.002555 -0.000848
7.79688 10.64061 2.48026 0.001456 -0.001011 -0.001908
6.39391 12.54431 1.74357 -0.018804 -0.007562 -0.024990
7.86845 1.43321 5.02427 -0.001967 0.015974 0.007966
9.28209 12.99171 5.77102 -0.003239 0.003183 -0.013879
4.05066 2.73418 3.06807 0.007572 -0.000109 0.011337
2.84086 3.46542 1.00838 -0.005580 0.008910 0.008588
5.82975 1.51005 12.12698 0.000534 -0.003505 -0.029385
7.05772 0.84821 0.61425 -0.014502 0.005748 -0.009824
11.30699 6.60415 10.41113 0.016855 0.005179 0.010489
3.71834 2.85430 12.30182 -0.006280 -0.001397 -0.006239
-----------------------------------------------------------------------------------
total drift: 0.009441 -0.012579 0.049238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6366798062 eV
energy without entropy= -1428.6849615386 energy(sigma->0) = -1428.65277372
d Force = 0.2751931E-04[-0.114E-03, 0.169E-03] d Energy = 0.9097168E-04-0.635E-04
d Force =-0.9843159E+00[-0.983E+00,-0.986E+00] d Ewald =-0.9843151E+00-0.809E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.9184788E-04 (-0.1617731E-01)
number of electron 692.0000007 magnetization
augmentation part 29.5132919 magnetization
free energy = -0.142863677154E+04 energy without entropy= -0.142868507103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2692401E-03 (-0.3317659E-03)
number of electron 692.0000007 magnetization
augmentation part 29.5133605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
0.9705
free energy = -0.142863704078E+04 energy without entropy= -0.142868534282E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 3) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1777271E-04 (-0.7329697E-05)
number of electron 692.0000007 magnetization
augmentation part 29.5133210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5106
0.9504 2.0707
free energy = -0.142863702301E+04 energy without entropy= -0.142868535410E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 109( 4) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5934053E-06 (-0.3974481E-05)
number of electron 692.0000007 magnetization
augmentation part 29.5133210 magnetization
free energy = -0.142863702360E+04 energy without entropy= -0.142868531193E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1544 2 -55.2499 3 -55.2676 4 -57.1728 5 -55.1145
6 -55.3192 7 -55.3338 8 -55.2191 9 -57.2591 10 -57.2801
11 -55.3708 12 -54.4516 13 -54.3342 14 -55.8846 15 -54.3858
16 -54.5032 17 -55.6876 18 -54.2666 19 -54.3681 20 -55.4057
21 -54.4218 22 -54.2586 23 -57.4260 24 -55.5354 25 -55.5302
26 -57.4675 27 -55.4335 28 -55.5387 29 -55.5079 30 -55.3557
31 -57.4050 32 -57.4459 33 -55.3194 34 -54.1297 35 -54.0792
36 -55.4453 37 -53.8927 38 -54.1522 39 -55.5876 40 -54.1528
41 -54.3231 42 -55.2701 43 -54.2821 44 -54.1423 45 -57.3207
46 -55.3463 47 -55.4250 48 -57.3107 49 -55.2924 50 -55.4963
51 -55.2689 52 -55.2138 53 -56.9583 54 -57.5114 55 -55.3809
56 -54.2106 57 -54.3032 58 -55.7141 59 -54.1845 60 -54.2820
61 -55.9902 62 -54.3978 63 -54.5677 64 -55.4098 65 -54.6696
66 -54.5136 67 -57.2279 68 -55.3985 69 -55.3969 70 -57.2885
71 -55.2406 72 -55.3395 73 -55.3893 74 -55.3198 75 -57.3266
76 -57.1709 77 -55.3139 78 -54.1804 79 -54.2364 80 -55.7590
81 -54.1464 82 -54.1939 83 -56.4691 84 -55.0573 85 -55.0454
86 -56.0623 87 -55.1969 88 -54.6366 89 -57.8921 90 -55.6172
91 -55.6216 92 -57.7351 93 -55.4280 94 -55.4581 95 -55.4373
96 -55.4170 97 -57.3588 98 -57.3106 99 -55.4557 100 -54.5514
101 -54.4361 102 -55.8760 103 -54.3213 104 -54.5283 105 -55.4708
106 -53.7977 107 -53.8613 108 -53.6520 109 -53.9803 110 -54.0572
111 -70.2702 112 -70.6374 113 -70.9069 114 -70.8775 115 -70.7016
116 -70.5799 117 -70.6055 118 -70.6967 119 -71.2026 120 -70.8093
121 -77.2734 122 -75.8464 123 -75.8179 124 -75.9622 125 -76.0153
126 -76.8749 127 -76.1005 128 -76.1881 129 -76.1426 130 -76.1499
131 -77.3111 132 -76.0985 133 -75.9463 134 -75.5383 135 -75.7677
136 -77.1955 137 -75.8586 138 -76.0243 139 -76.0100 140 -75.8827
141 -77.1463 142 -76.7141 143 -76.4609 144 -76.0704 145 -76.0038
146 -37.9636 147 -38.1310 148 -37.6415 149 -37.6494 150 -37.7706
151 -37.7888 152 -37.4802 153 -37.5267 154 -37.7658 155 -37.6642
156 -38.4083 157 -38.2194 158 -37.2841 159 -37.4142 160 -36.9787
161 -37.2903 162 -37.3420 163 -37.4431 164 -37.5911 165 -37.4549
166 -38.2996 167 -38.1309 168 -37.2488 169 -37.7283 170 -37.4158
171 -37.4526 172 -37.6412 173 -37.7310 174 -38.0371 175 -37.8705
176 -38.1815 177 -38.2665 178 -37.2776 179 -37.6853 180 -37.3825
181 -37.2076 182 -37.8866 183 -38.1192 184 -38.1981 185 -37.7581
186 -38.3422 187 -38.3735 188 -37.7107 189 -37.7609 190 -37.6096
191 -37.8157 192 -36.8877 193 -37.0665 194 -37.3345 195 -37.5802
196 -39.8368 197 -36.8045
E-fermi : -0.3999 XC(G=0): -7.3457 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0007 2.00000
2 -22.6779 2.00000
3 -22.6707 2.00000
4 -22.6248 2.00000
5 -22.6227 2.00000
6 -22.5746 2.00000
7 -22.5699 2.00000
8 -22.5412 2.00000
9 -22.4802 2.00000
10 -22.4484 2.00000
11 -22.4137 2.00000
12 -22.4018 2.00000
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15 -22.2263 2.00000
16 -22.0990 2.00000
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119 -10.1856 2.00000
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123 -9.9209 2.00000
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130 -9.2210 2.00000
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132 -9.1198 2.00000
133 -9.1048 2.00000
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144 -8.3570 2.00000
145 -8.2864 2.00000
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148 -8.0765 2.00000
149 -8.0172 2.00000
150 -7.9035 2.00000
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160 -7.4290 2.00000
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168 -7.1213 2.00000
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250 -5.0822 2.00000
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253 -4.9792 2.00000
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286 -3.4096 2.00000
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342 -0.9004 2.00229
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344 -0.6425 2.07087
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346 -0.5383 1.91387
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348 0.5908 -0.00000
349 0.7853 -0.00000
350 0.8417 -0.00000
351 1.0202 -0.00000
352 1.1394 -0.00000
353 1.5951 -0.00000
354 1.6296 -0.00000
355 1.7722 -0.00000
356 1.7945 -0.00000
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358 1.9093 -0.00000
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360 2.1129 -0.00000
361 2.1737 -0.00000
362 2.6809 -0.00000
363 2.9260 -0.00000
364 3.0194 -0.00000
365 3.0284 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.424 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.424 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.452 -0.034 -0.308 -0.106 -0.004 -0.069
-4.354 2.230 0.286 0.054 0.236 0.067 0.003 0.045
-0.452 0.286 1.888 -0.196 0.247 0.204 -0.039 0.035
-0.034 0.054 -0.196 1.402 0.210 -0.039 0.119 0.027
-0.308 0.236 0.247 0.210 1.520 0.035 0.028 0.130
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3830.22602 110.84480 -2832.70981 -146.98956 2269.06189 1172.66640
Hartree 6016.45493 9691.62454 6598.45617 -288.67015 1162.29209 237.71196
E(xc) -2772.88293 -2774.61840 -2771.94923 1.07600 5.78397 5.00007
Local -10821.20208-18525.95471-12447.81377 464.29597 -3359.88119 -1328.41990
n-local -1259.71541 -1258.88705 -1258.54996 -8.30730 0.21948 -5.31732
augment 137.09501 139.34489 140.83714 -0.38910 2.27073 0.18229
Kinetic 11614.88763 11706.17613 11657.89464 -18.95881 -80.91921 -77.36676
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7744814 -15.6554026 -18.0204317 2.0570544 -1.1722515 4.4567336
in kB -12.8966032 -10.2102053 -11.7526398 1.3415782 -0.7645238 2.9066110
external PRESSURE = -11.6198161 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.504E+02 -.127E+02 -.779E+02 0.539E+02 0.138E+02 0.802E+02 -.350E+01 -.116E+01 -.230E+01 0.533E-04 -.147E-02 0.348E-03
-.574E+02 0.715E+02 -.965E+02 0.579E+02 -.722E+02 0.971E+02 -.488E+00 0.629E+00 -.586E+00 0.224E-03 -.142E-02 0.703E-03
-.543E+02 -.247E+02 -.193E+02 0.549E+02 0.257E+02 0.191E+02 -.579E+00 -.105E+01 0.219E+00 0.996E-03 -.134E-02 -.276E-03
-.309E+02 -.285E+01 -.592E+01 0.344E+02 0.370E+01 0.856E+01 -.354E+01 -.860E+00 -.264E+01 0.124E-02 -.225E-02 -.894E-04
-.579E+02 -.752E+02 -.263E+01 0.581E+02 0.785E+02 0.922E+00 -.185E+00 -.337E+01 0.169E+01 0.139E-02 -.494E-03 -.462E-03
-.620E+02 -.716E+01 0.496E+01 0.615E+02 0.765E+01 -.613E+01 0.521E+00 -.478E+00 0.115E+01 0.743E-03 -.412E-03 0.409E-03
-.405E+02 0.110E+03 -.418E+02 0.400E+02 -.111E+03 0.415E+02 0.458E+00 0.107E+01 0.276E+00 -.314E-03 -.139E-02 0.955E-03
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-.968E+01 0.705E+02 0.291E+02 0.720E+01 -.713E+02 -.326E+02 0.249E+01 0.836E+00 0.349E+01 -.232E-03 -.164E-02 0.170E-02
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0.354E+02 -.387E+01 0.102E+03 -.356E+02 0.669E+00 -.109E+03 0.150E+00 0.320E+01 0.677E+01 0.685E-03 0.114E-02 -.678E-03
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0.372E+02 -.386E+02 0.105E+03 -.377E+02 0.391E+02 -.107E+03 0.510E+00 -.551E+00 0.257E+01 -.442E-02 -.192E-02 0.893E-03
0.974E+02 -.642E+02 0.128E+03 -.983E+02 0.651E+02 -.129E+03 0.908E+00 -.926E+00 0.107E+01 -.290E-02 -.369E-02 0.930E-04
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0.777E+02 0.664E+02 0.527E+02 -.795E+02 -.680E+02 -.542E+02 0.179E+01 0.162E+01 0.148E+01 0.334E-03 -.123E-03 -.670E-03
0.731E+02 0.633E+02 0.135E+02 -.752E+02 -.641E+02 -.138E+02 0.207E+01 0.823E+00 0.306E+00 0.101E-02 -.931E-03 -.110E-02
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-----------------------------------------------------------------------------------------------
0.115E+02 0.388E+01 0.592E+02 -.250E-12 0.160E-12 -.270E-12 -.114E+02 -.388E+01 -.592E+02 -.546E-01 -.162E-01 -.507E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62192 5.97393 11.95129 -0.019669 0.007546 -0.017560
0.30737 6.68117 12.55809 0.013851 -0.018901 0.020074
0.39849 7.95112 11.97060 0.026170 0.025112 0.005224
12.79459 8.05918 10.93287 0.001134 -0.010667 0.001300
1.32164 8.89733 12.40358 -0.018640 -0.007963 -0.011888
2.12499 8.49075 13.46274 -0.002363 0.005216 -0.006256
2.04272 7.21364 0.49769 -0.006451 -0.012188 0.004781
1.13911 6.25689 0.05145 -0.005047 0.002335 -0.006890
2.88086 7.19306 1.72338 0.003959 0.020919 -0.006468
3.01570 9.32652 0.76533 0.002670 -0.009792 0.002090
3.64365 9.09656 3.14233 0.000287 -0.000280 -0.012087
4.58690 10.11273 3.28158 0.001606 -0.000432 0.012568
4.68242 10.82422 4.47893 -0.021747 -0.015008 0.008870
3.82700 10.49719 5.52928 -0.004113 -0.003304 0.007581
2.88637 9.46732 5.39708 0.001737 0.003300 -0.007785
2.79418 8.76767 4.20794 0.018916 0.028380 0.006219
4.48100 12.29178 7.05629 -0.002855 -0.006190 0.006492
5.86921 12.39162 7.09382 0.002059 -0.008000 -0.010395
6.44952 0.04477 7.67914 -0.010485 -0.000375 -0.001205
5.63730 1.04834 8.20861 -0.009108 -0.004328 0.005599
4.24500 0.95578 8.12868 0.002255 -0.017877 -0.003939
3.67189 13.30896 7.54906 0.005293 0.023645 0.003883
7.16468 2.06245 9.93427 0.009292 -0.000730 0.010799
7.29401 3.43694 10.49155 -0.004672 0.000059 0.003004
6.35823 4.25736 9.85364 0.002643 0.027057 0.018311
5.67936 3.45992 8.81111 0.001933 -0.001010 0.003327
6.16927 5.59578 10.18436 0.004849 -0.012611 -0.011015
7.03482 6.07725 11.15796 0.006759 0.005198 0.003957
7.99387 5.26572 11.76959 -0.011246 0.001229 -0.013632
8.14595 3.91408 11.48149 0.006411 0.010378 0.010122
8.85213 6.12134 12.61704 -0.004549 -0.006027 -0.000745
7.23974 7.47373 11.62429 -0.005100 -0.004743 0.001654
9.28928 8.57613 12.59998 0.026345 0.022458 -0.007707
10.26610 8.52270 0.06222 -0.012966 -0.016020 0.011337
11.25960 9.49088 0.10956 0.011566 0.010248 0.010083
11.25814 10.53733 12.72917 0.003947 0.002386 -0.010298
10.24935 10.63552 11.77143 0.010963 0.021559 -0.006812
9.26748 9.65385 11.69996 -0.021459 -0.019259 -0.012320
12.60536 11.97554 0.45785 -0.002469 0.004686 -0.007656
0.47158 12.10331 0.84347 0.002594 0.001238 0.031767
0.78094 12.50065 2.15073 -0.029050 -0.007659 -0.038457
13.21419 12.80388 3.03331 0.020944 0.012383 0.026130
11.88418 12.78584 2.59294 -0.014097 -0.015544 -0.043708
11.57371 12.35803 1.31784 0.022317 0.001576 0.006520
12.54380 12.32551 5.32346 -0.005976 -0.008564 0.006030
12.60001 13.03547 6.60659 -0.013389 -0.008976 -0.001456
0.19102 0.47518 6.54660 0.022382 0.017478 0.021673
0.67948 0.52728 5.12473 0.003267 -0.008818 -0.005962
0.61455 1.15710 7.68449 0.001139 0.002516 -0.009649
13.31074 0.95747 8.83064 0.013121 0.010929 -0.000399
12.14091 0.20432 8.80178 -0.021591 -0.013086 0.002832
11.77310 12.89757 7.70975 -0.002904 0.003424 0.002370
11.44258 0.31442 10.09516 -0.002585 -0.004746 -0.010724
0.04113 1.48226 10.24491 0.017164 -0.009313 0.002237
11.90938 1.47584 12.25614 0.007694 -0.003302 -0.008331
10.55941 1.49490 12.65098 -0.028012 -0.005182 0.012814
10.19113 1.94288 0.38060 0.017548 0.012247 0.020898
11.16219 2.40565 1.27099 -0.007467 -0.017616 -0.028908
12.50871 2.36106 0.90038 0.001094 0.008579 0.013906
12.88354 1.88839 13.18402 -0.015492 0.002915 0.012957
9.76665 3.39762 3.03714 -0.013283 0.006813 0.011207
8.80519 4.03693 2.24599 0.018357 -0.015787 0.001870
7.74100 4.71286 2.84965 0.003414 0.000421 -0.013554
7.62593 4.75448 4.23736 0.012468 -0.008547 -0.023520
8.58216 4.09816 5.02476 0.007502 -0.001471 0.014318
9.64137 3.41968 4.43502 -0.027745 0.012896 -0.031321
5.39562 5.36969 5.41675 0.000776 0.001926 -0.003569
5.11876 6.50846 6.36660 -0.024449 -0.004378 0.005625
6.22666 7.36413 6.35751 -0.004543 0.008899 0.006892
7.17334 6.87657 5.33235 0.005371 -0.006485 -0.001742
6.37067 8.44506 7.22419 -0.017079 -0.003553 0.006990
5.29998 8.65035 8.08297 0.027214 -0.003816 -0.025332
4.14877 7.86103 8.04590 -0.006093 -0.008486 -0.000136
4.02574 6.75707 7.19888 0.017950 -0.008911 -0.016097
3.14849 8.47847 8.96342 -0.003176 0.002206 0.003396
5.10005 9.75086 9.05461 -0.022587 -0.021689 -0.004588
3.04001 10.76743 10.04008 -0.002445 0.015369 0.003430
1.67548 10.92369 9.77226 0.008634 -0.004950 0.004256
1.00799 12.09191 10.13103 0.000768 0.007685 0.000963
1.71478 13.16859 10.67488 0.003659 -0.004838 0.000983
3.04577 12.96945 11.05731 -0.005884 -0.000214 0.002757
3.70146 11.77327 10.76656 -0.012562 -0.007242 -0.004950
1.52007 3.60808 10.06177 0.025410 0.006242 -0.006074
0.11232 3.05642 10.24316 -0.022987 0.019411 0.070072
12.57814 3.59474 9.27130 -0.007842 -0.004421 -0.001086
12.96781 4.30053 8.18384 -0.053795 -0.009964 -0.000355
0.90179 4.50978 7.88313 0.066608 -0.007825 -0.000545
1.86963 4.15067 8.75753 -0.030619 -0.001488 0.000526
11.08394 5.87634 7.98515 0.022436 -0.014501 -0.018775
10.87228 6.99753 7.06421 -0.007228 0.011394 0.003451
11.50876 6.70476 5.84923 -0.000682 -0.010464 -0.000292
12.29017 5.45608 6.03516 -0.018396 0.016666 0.009243
11.37941 7.52484 4.73101 -0.010803 0.013250 -0.003382
10.62396 8.67416 4.94292 0.012143 -0.021336 0.009362
10.10734 9.01230 6.19526 -0.015551 0.000457 0.011428
10.18993 8.18201 7.30110 0.002457 -0.010697 0.002087
9.32892 10.25899 6.06775 -0.017000 0.022346 0.028291
10.08825 9.65407 3.96181 -0.004426 0.007473 0.020134
8.61171 11.68889 4.18068 -0.002555 0.007542 0.016196
7.82373 11.58052 3.03105 0.010805 -0.021334 0.000305
7.04251 12.65671 2.61015 0.003573 0.000497 -0.003231
7.05075 0.37524 3.35192 0.000877 0.026944 0.019890
7.88023 0.49601 4.47270 0.006202 -0.004334 -0.001365
8.66111 12.90146 4.88198 0.018396 -0.028506 0.020208
5.59893 1.73320 1.95481 -0.021601 0.028104 -0.003532
4.41819 2.47259 2.07511 -0.005855 -0.001191 0.013370
3.75467 2.87643 0.91922 0.027940 -0.025400 0.025137
4.25176 2.53782 13.19578 -0.002519 -0.001773 -0.022119
5.43024 1.79828 13.09904 -0.002761 -0.002033 0.007714
6.12382 1.40269 0.70350 0.020968 -0.016758 0.034131
12.08542 6.86173 11.02797 -0.009647 -0.033755 0.011253
3.38173 8.51234 1.87221 0.003860 -0.007538 0.005082
6.19516 2.15514 8.90187 0.005965 0.001536 -0.002243
8.42822 7.45995 12.39721 -0.005793 0.001674 -0.004069
13.38429 13.01796 4.43309 0.006704 -0.000580 -0.008773
12.26793 1.05705 10.94050 -0.001316 -0.005967 -0.030481
6.70450 5.62748 4.90433 -0.011914 0.024251 0.021330
3.74595 9.64877 9.49780 -0.010949 -0.004492 0.004457
12.04447 5.03331 7.38654 -0.027410 0.026907 0.008810
9.29871 10.56741 4.70430 0.008891 -0.005329 -0.009344
3.79941 11.11914 6.75235 -0.001153 -0.005173 -0.001629
12.20340 4.84855 12.19239 0.006581 0.014698 0.000987
12.55076 8.96113 10.14402 -0.001145 0.008847 -0.004160
3.07243 6.27010 2.50005 -0.001963 -0.010790 0.010470
3.33291 10.49548 0.61322 0.001527 0.010065 0.001329
12.28992 11.47808 12.73801 0.015061 0.012337 -0.001564
7.71994 1.04102 10.30062 -0.007964 0.006749 -0.000684
4.84096 3.83862 8.00430 0.002524 -0.001597 -0.005903
9.76694 5.76035 13.34001 0.003805 -0.000027 0.005367
6.54437 8.44958 11.38511 0.002246 0.009856 0.004150
10.91396 2.78825 2.58096 0.014432 -0.002508 0.004061
11.92731 11.29717 5.07791 0.000651 0.002712 -0.003318
1.52009 1.25438 4.62813 0.001313 0.001869 -0.001738
10.33118 13.32351 10.34280 0.010406 0.012379 0.005250
2.30920 3.65856 11.01222 -0.015097 0.000324 -0.018950
1.21690 0.98617 10.88926 -0.004141 0.000004 0.001850
4.69861 4.41931 5.12875 -0.013282 -0.010276 -0.005166
8.17485 7.43343 4.90371 -0.002766 -0.000048 -0.006758
2.01428 8.07018 9.18546 -0.002242 0.001280 0.004767
5.90731 10.59859 9.38557 0.017506 0.021943 0.014039
6.23959 1.45715 3.14979 -0.006425 0.005051 -0.006885
10.53983 5.67778 9.07018 0.003651 -0.004078 -0.012452
13.02699 4.88387 5.25170 0.008007 -0.012592 -0.004047
8.77634 10.88023 6.97305 0.011031 -0.014176 -0.017946
10.22863 9.66906 2.75409 0.002295 -0.000428 -0.020995
1.36845 9.90065 11.98509 0.001235 -0.003745 0.001617
1.03980 5.27468 0.51458 -0.001007 0.003552 0.002073
5.22486 10.37603 2.44168 0.013066 0.003178 -0.024518
5.40065 11.63606 4.57432 0.007471 0.009129 -0.001714
2.20778 9.25549 6.22345 -0.002804 0.007181 0.013699
2.04519 7.98536 4.09298 -0.014443 -0.011908 0.002558
6.51226 11.58700 6.74433 0.001775 0.004337 0.003681
7.53262 0.09940 7.77389 0.011637 0.005383 0.003046
3.62092 1.73334 8.56272 -0.000277 0.008349 0.002957
2.59473 13.16522 7.53929 -0.004835 -0.003153 0.000455
5.42765 6.22096 9.68941 0.003298 0.000974 0.001059
8.90887 3.30128 11.96153 -0.004921 -0.001882 -0.000384
10.26454 7.72071 0.79243 0.001889 0.000854 0.000534
12.01355 9.44995 0.89391 0.003722 -0.001819 0.004345
10.22532 11.47848 11.08367 0.004946 -0.000698 -0.000586
8.48607 9.73668 10.94501 0.013657 0.004528 0.004751
1.27440 11.83981 0.15534 0.000541 -0.001356 -0.011716
1.82002 12.53066 2.47756 0.023635 0.000941 0.011465
11.08243 13.08184 3.26788 -0.013277 0.007169 0.015585
10.53682 12.29440 0.99155 -0.004183 -0.001036 -0.004864
1.48556 1.81015 7.65759 -0.004702 -0.004075 -0.000621
10.90542 12.23631 7.73754 -0.009118 -0.004630 -0.001757
9.79180 1.12619 11.97374 -0.008313 -0.010679 -0.016906
9.14149 1.90948 0.67179 0.005426 -0.003425 -0.002496
13.26821 2.67465 1.61863 -0.008898 -0.001055 0.001866
0.47114 1.84287 12.93394 0.019568 -0.003928 -0.003893
8.92377 4.07357 1.16676 -0.003863 0.003693 -0.010223
7.01433 5.24278 2.23222 -0.004700 0.003107 -0.002287
8.50296 4.14525 6.11283 -0.001171 -0.001186 0.016941
10.39934 2.91988 5.03911 0.012224 -0.004857 0.007548
7.24372 9.09748 7.23427 -0.007290 -0.003414 -0.002234
3.13369 6.13441 7.18457 0.003556 0.008186 -0.004994
1.09941 10.12451 9.31341 -0.005675 -0.006797 -0.001375
13.40861 12.11804 9.97346 0.003798 0.000501 -0.001501
3.57708 0.29852 11.57398 -0.002905 0.002550 -0.001162
4.74231 11.65186 11.05337 0.001250 0.002130 0.005382
13.27337 3.36283 11.25962 0.013003 -0.008975 -0.040071
11.52262 3.44062 9.49350 0.015095 0.003028 -0.007773
1.16515 4.98652 6.93850 -0.004555 -0.003946 0.003040
2.92137 4.35416 8.56153 0.015322 -0.002640 -0.009758
11.80657 7.26941 3.76113 0.003306 -0.008483 -0.011124
9.74299 8.43173 8.26372 -0.001618 0.003260 0.000070
7.79694 10.64056 2.48072 0.001097 -0.003367 -0.003491
6.39420 12.54437 1.74374 -0.018910 -0.007475 -0.024814
7.86888 1.43332 5.02443 -0.002197 0.012245 0.005388
9.28210 12.99152 5.77132 -0.002396 0.003925 -0.012861
4.05138 2.73476 3.06849 0.009028 -0.000950 0.009498
2.84097 3.46550 1.00918 -0.007172 0.010440 0.009416
5.82863 1.50934 12.12729 0.002733 -0.004463 -0.035912
7.05741 0.84805 0.61396 -0.013045 0.004823 -0.010424
11.30745 6.60360 10.41133 0.013350 0.004348 0.008274
3.71741 2.85387 12.30237 -0.006477 -0.001633 -0.005707
-----------------------------------------------------------------------------------
total drift: 0.017040 -0.016319 0.047096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6370236011 eV
energy without entropy= -1428.6853119334 energy(sigma->0) = -1428.65311971
d Force = 0.3027566E-03[ 0.258E-03, 0.348E-03] d Energy = 0.3437950E-03-0.410E-04
d Force =-0.4562623E+00[-0.456E+00,-0.457E+00] d Ewald =-0.4562625E+00 0.234E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000344 1 .order -0.000303 -0.000348 -0.000258
(g-gl).g = 0.562E-02 g.g = 0.536E-02 gl.gl = 0.269E-02
g(Force) = 0.536E-02 g(Stress)= 0.000E+00 ortho =-0.421E-03
gamma = 2.08683
trial = 0.07764
opt step = 0.29979 (harmonic = 0.29979) maximal distance =0.00524512
next E = -1428.637351 (d E = -0.00067)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1354823E-02 (-0.1323160E+00)
number of electron 692.0000005 magnetization
augmentation part 29.5135070 magnetization
free energy = -0.142863566818E+04 energy without entropy= -0.142868406654E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2153624E-02 (-0.2698063E-02)
number of electron 692.0000005 magnetization
augmentation part 29.5137908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
0.9669
free energy = -0.142863782181E+04 energy without entropy= -0.142868618444E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1527858E-03 (-0.6178823E-04)
number of electron 692.0000005 magnetization
augmentation part 29.5136165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
0.9551 2.0513
free energy = -0.142863766902E+04 energy without entropy= -0.142868611176E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1871391E-05 (-0.3386114E-04)
number of electron 692.0000005 magnetization
augmentation part 29.5134325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
2.2642 0.8933 0.8933
free energy = -0.142863767089E+04 energy without entropy= -0.142868596661E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 110( 5) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.6308255E-06 (-0.6493146E-05)
number of electron 692.0000005 magnetization
augmentation part 29.5134325 magnetization
free energy = -0.142863767026E+04 energy without entropy= -0.142868607080E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1540 2 -55.2498 3 -55.2673 4 -57.1728 5 -55.1145
6 -55.3197 7 -55.3340 8 -55.2192 9 -57.2591 10 -57.2803
11 -55.3705 12 -54.4510 13 -54.3333 14 -55.8854 15 -54.3849
16 -54.5025 17 -55.6881 18 -54.2667 19 -54.3682 20 -55.4055
21 -54.4217 22 -54.2585 23 -57.4260 24 -55.5352 25 -55.5297
26 -57.4674 27 -55.4332 28 -55.5384 29 -55.5080 30 -55.3557
31 -57.4047 32 -57.4453 33 -55.3186 34 -54.1294 35 -54.0781
36 -55.4442 37 -53.8922 38 -54.1523 39 -55.5880 40 -54.1530
41 -54.3233 42 -55.2703 43 -54.2822 44 -54.1427 45 -57.3209
46 -55.3463 47 -55.4249 48 -57.3115 49 -55.2923 50 -55.4960
51 -55.2689 52 -55.2140 53 -56.9583 54 -57.5114 55 -55.3802
56 -54.2098 57 -54.3026 58 -55.7136 59 -54.1844 60 -54.2815
61 -55.9884 62 -54.3961 63 -54.5664 64 -55.4091 65 -54.6692
66 -54.5129 67 -57.2281 68 -55.3982 69 -55.3963 70 -57.2885
71 -55.2407 72 -55.3394 73 -55.3885 74 -55.3191 75 -57.3255
76 -57.1705 77 -55.3139 78 -54.1801 79 -54.2362 80 -55.7584
81 -54.1465 82 -54.1939 83 -56.4703 84 -55.0584 85 -55.0458
86 -56.0637 87 -55.1975 88 -54.6378 89 -57.8930 90 -55.6179
91 -55.6219 92 -57.7362 93 -55.4284 94 -55.4582 95 -55.4372
96 -55.4171 97 -57.3599 98 -57.3104 99 -55.4567 100 -54.5515
101 -54.4370 102 -55.8778 103 -54.3231 104 -54.5288 105 -55.4720
106 -53.7972 107 -53.8600 108 -53.6516 109 -53.9785 110 -54.0568
111 -70.2709 112 -70.6389 113 -70.9077 114 -70.8763 115 -70.7034
116 -70.5801 117 -70.6068 118 -70.6972 119 -71.2060 120 -70.8108
121 -77.2764 122 -75.8461 123 -75.8174 124 -75.9616 125 -76.0141
126 -76.8750 127 -76.1006 128 -76.1868 129 -76.1419 130 -76.1496
131 -77.3085 132 -76.0980 133 -75.9471 134 -75.5383 135 -75.7670
136 -77.1956 137 -75.8594 138 -76.0230 139 -76.0095 140 -75.8801
141 -77.1499 142 -76.7142 143 -76.4611 144 -76.0743 145 -76.0010
146 -37.9625 147 -38.1314 148 -37.6426 149 -37.6526 150 -37.7740
151 -37.7908 152 -37.4785 153 -37.5264 154 -37.7647 155 -37.6617
156 -38.4068 157 -38.2209 158 -37.2844 159 -37.4138 160 -36.9798
161 -37.2917 162 -37.3394 163 -37.4418 164 -37.5939 165 -37.4562
166 -38.2982 167 -38.1320 168 -37.2507 169 -37.7295 170 -37.4170
171 -37.4532 172 -37.6420 173 -37.7304 174 -38.0348 175 -37.8680
176 -38.1827 177 -38.2643 178 -37.2780 179 -37.6844 180 -37.3801
181 -37.2062 182 -37.8883 183 -38.1188 184 -38.2011 185 -37.7564
186 -38.3424 187 -38.3748 188 -37.7129 189 -37.7615 190 -37.6072
191 -37.8175 192 -36.8844 193 -37.0676 194 -37.3375 195 -37.5806
196 -39.8394 197 -36.8026
E-fermi : -0.4002 XC(G=0): -7.3457 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9999 2.00000
2 -22.6787 2.00000
3 -22.6764 2.00000
4 -22.6245 2.00000
5 -22.6208 2.00000
6 -22.5731 2.00000
7 -22.5729 2.00000
8 -22.5428 2.00000
9 -22.4793 2.00000
10 -22.4494 2.00000
11 -22.4115 2.00000
12 -22.4007 2.00000
13 -22.3485 2.00000
14 -22.2979 2.00000
15 -22.2270 2.00000
16 -22.0984 2.00000
17 -22.0819 2.00000
18 -21.9869 2.00000
19 -21.9351 2.00000
20 -21.9077 2.00000
21 -21.8779 2.00000
22 -21.8648 2.00000
23 -21.7988 2.00000
24 -21.7427 2.00000
25 -21.4959 2.00000
26 -20.2886 2.00000
27 -19.9558 2.00000
28 -19.8895 2.00000
29 -19.8830 2.00000
30 -19.7795 2.00000
31 -19.7465 2.00000
32 -19.7394 2.00000
33 -19.6993 2.00000
34 -19.6539 2.00000
35 -19.3845 2.00000
36 -18.1729 2.00000
37 -18.1018 2.00000
38 -17.9807 2.00000
39 -17.9322 2.00000
40 -17.7606 2.00000
41 -17.2930 2.00000
42 -17.1362 2.00000
43 -17.1211 2.00000
44 -16.9843 2.00000
45 -16.9113 2.00000
46 -16.8531 2.00000
47 -16.7655 2.00000
48 -16.6919 2.00000
49 -16.5955 2.00000
50 -16.4078 2.00000
51 -16.0301 2.00000
52 -15.9586 2.00000
53 -15.8629 2.00000
54 -15.7579 2.00000
55 -15.6307 2.00000
56 -15.3696 2.00000
57 -15.2822 2.00000
58 -15.2506 2.00000
59 -15.0683 2.00000
60 -15.0159 2.00000
61 -14.9975 2.00000
62 -14.7895 2.00000
63 -14.7589 2.00000
64 -14.7286 2.00000
65 -14.4274 2.00000
66 -14.3433 2.00000
67 -14.2912 2.00000
68 -14.2332 2.00000
69 -14.1997 2.00000
70 -14.1810 2.00000
71 -14.0941 2.00000
72 -14.0306 2.00000
73 -13.9945 2.00000
74 -13.9737 2.00000
75 -13.9307 2.00000
76 -13.8705 2.00000
77 -13.7156 2.00000
78 -13.6498 2.00000
79 -13.4949 2.00000
80 -13.3870 2.00000
81 -13.0488 2.00000
82 -12.9264 2.00000
83 -12.8935 2.00000
84 -12.7872 2.00000
85 -12.6649 2.00000
86 -12.5746 2.00000
87 -12.5517 2.00000
88 -12.5102 2.00000
89 -12.4502 2.00000
90 -12.2905 2.00000
91 -12.1777 2.00000
92 -12.0088 2.00000
93 -11.9703 2.00000
94 -11.7521 2.00000
95 -11.7040 2.00000
96 -11.6278 2.00000
97 -11.4722 2.00000
98 -11.4579 2.00000
99 -11.3291 2.00000
100 -11.2093 2.00000
101 -11.1723 2.00000
102 -11.0748 2.00000
103 -11.0487 2.00000
104 -10.9955 2.00000
105 -10.9859 2.00000
106 -10.9014 2.00000
107 -10.8341 2.00000
108 -10.6959 2.00000
109 -10.6591 2.00000
110 -10.5741 2.00000
111 -10.5521 2.00000
112 -10.5335 2.00000
113 -10.4228 2.00000
114 -10.3807 2.00000
115 -10.3428 2.00000
116 -10.2731 2.00000
117 -10.2666 2.00000
118 -10.2084 2.00000
119 -10.1858 2.00000
120 -10.1121 2.00000
121 -10.0574 2.00000
122 -10.0070 2.00000
123 -9.9208 2.00000
124 -9.8022 2.00000
125 -9.7138 2.00000
126 -9.5799 2.00000
127 -9.4788 2.00000
128 -9.4185 2.00000
129 -9.3318 2.00000
130 -9.2216 2.00000
131 -9.1754 2.00000
132 -9.1203 2.00000
133 -9.1060 2.00000
134 -9.0459 2.00000
135 -8.9531 2.00000
136 -8.8650 2.00000
137 -8.8203 2.00000
138 -8.8018 2.00000
139 -8.7909 2.00000
140 -8.7137 2.00000
141 -8.7050 2.00000
142 -8.4680 2.00000
143 -8.4026 2.00000
144 -8.3576 2.00000
145 -8.2866 2.00000
146 -8.1468 2.00000
147 -8.1098 2.00000
148 -8.0759 2.00000
149 -8.0175 2.00000
150 -7.9030 2.00000
151 -7.8695 2.00000
152 -7.8510 2.00000
153 -7.8028 2.00000
154 -7.7840 2.00000
155 -7.7147 2.00000
156 -7.6744 2.00000
157 -7.6298 2.00000
158 -7.5778 2.00000
159 -7.5343 2.00000
160 -7.4288 2.00000
161 -7.3980 2.00000
162 -7.3457 2.00000
163 -7.3020 2.00000
164 -7.2178 2.00000
165 -7.1926 2.00000
166 -7.1575 2.00000
167 -7.1451 2.00000
168 -7.1217 2.00000
169 -7.1184 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3833.33085 109.14027 -2826.60324 -145.14362 2268.82590 1175.16490
Hartree 6015.11104 9690.81333 6601.72719 -287.65467 1161.95212 239.05208
E(xc) -2772.89919 -2774.63255 -2771.94444 1.07992 5.78360 5.00612
Local -10816.96029-18523.56245-12456.84794 461.52128 -3359.23655 -1332.08569
n-local -1259.71913 -1258.91913 -1258.60618 -8.32526 0.21977 -5.32258
augment 137.09646 139.34410 140.83775 -0.39042 2.27034 0.17555
Kinetic 11615.06226 11706.33486 11657.72299 -19.07029 -80.92752 -77.52339
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8253223 -15.6671910 -17.8994924 2.0169398 -1.1123406 4.4669932
in kB -12.9297608 -10.2178935 -11.6737651 1.3154161 -0.7254509 2.9133022
external PRESSURE = -11.6071398 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.384E+02 0.284E+02 -.380E+02 0.424E+02 -.311E+02 0.412E+02 -.404E+01 0.264E+01 -.315E+01 0.791E-03 -.604E-04 -.154E-03
-.404E+02 -.251E+02 -.943E+01 0.451E+02 0.287E+02 0.953E+01 -.472E+01 -.360E+01 -.101E+00 0.597E-03 0.627E-03 -.603E-04
0.553E+02 0.320E+02 0.180E+02 -.601E+02 -.354E+02 -.181E+02 0.483E+01 0.340E+01 0.783E-01 0.227E-03 0.506E-03 -.437E-03
0.414E+02 0.312E+02 0.387E+02 -.446E+02 -.356E+02 -.411E+02 0.324E+01 0.444E+01 0.244E+01 -.219E-03 0.639E-03 0.459E-03
0.484E+02 0.296E+02 0.109E+02 -.543E+02 -.296E+02 -.117E+02 0.588E+01 0.156E-01 0.816E+00 -.454E-04 -.171E-03 0.654E-03
-.459E+02 -.330E+02 -.482E+02 0.488E+02 0.373E+02 0.510E+02 -.283E+01 -.425E+01 -.279E+01 -.336E-03 0.664E-05 0.120E-03
-.680E+02 -.629E+01 -.528E+02 0.738E+02 0.561E+01 0.543E+02 -.577E+01 0.677E+00 -.152E+01 0.170E-03 -.108E-03 0.711E-04
0.403E+01 -.268E+02 -.583E+02 -.560E+01 0.285E+02 0.634E+02 0.158E+01 -.167E+01 -.518E+01 -.852E-03 -.614E-03 0.505E-03
0.731E+02 0.106E+02 -.121E+01 -.788E+02 -.113E+02 0.244E+01 0.571E+01 0.732E+00 -.123E+01 -.254E-03 -.391E-03 0.234E-03
-.334E+02 -.269E+02 0.657E+02 0.349E+02 0.294E+02 -.708E+02 -.147E+01 -.248E+01 0.518E+01 0.312E-04 -.706E-03 -.108E-03
-.409E+02 -.179E+02 0.155E+02 0.467E+02 0.190E+02 -.166E+02 -.576E+01 -.104E+01 0.108E+01 -.789E-03 -.761E-03 -.518E-03
-.404E+02 0.219E+02 0.640E+02 0.427E+02 -.233E+02 -.693E+02 -.229E+01 0.139E+01 0.526E+01 0.113E-03 -.106E-03 -.490E-03
0.239E+02 -.181E+02 -.569E+02 -.263E+02 0.195E+02 0.622E+02 0.239E+01 -.140E+01 -.522E+01 0.436E-03 0.148E-03 0.180E-03
0.229E+02 0.501E+02 0.555E+02 -.230E+02 -.551E+02 -.585E+02 0.818E-01 0.505E+01 0.299E+01 0.241E-03 -.870E-03 -.370E-03
0.377E+02 0.219E+02 0.620E+02 -.413E+02 -.225E+02 -.667E+02 0.350E+01 0.617E+00 0.467E+01 -.228E-03 -.109E-02 -.101E-02
-.504E+00 -.463E+02 -.376E+02 0.409E+00 0.514E+02 0.405E+02 0.912E-01 -.507E+01 -.294E+01 0.950E-03 0.394E-03 0.887E-03
-.272E+02 -.341E+02 -.469E+02 0.305E+02 0.345E+02 0.517E+02 -.328E+01 -.466E+00 -.481E+01 0.530E-03 -.311E-04 0.447E-03
0.377E+02 -.161E+02 -.441E+02 -.397E+02 0.176E+02 0.495E+02 0.197E+01 -.144E+01 -.536E+01 -.116E-02 0.979E-03 0.373E-03
0.444E+02 -.298E+02 -.175E+02 -.492E+02 0.329E+02 0.180E+02 0.481E+01 -.313E+01 -.504E+00 -.929E-03 0.253E-03 -.912E-05
-.133E+02 0.263E+02 0.254E+02 0.154E+02 -.279E+02 -.305E+02 -.212E+01 0.159E+01 0.512E+01 0.434E-03 -.768E-03 -.830E-03
-.394E+02 0.367E+02 0.213E+02 0.444E+02 -.397E+02 -.219E+02 -.492E+01 0.294E+01 0.537E+00 0.125E-02 -.536E-03 -.101E-02
0.549E+02 0.329E+01 0.315E+02 -.604E+02 -.517E+01 -.359E+02 0.552E+01 0.188E+01 0.435E+01 -.274E-03 0.162E-04 0.712E-08
0.106E+02 -.182E+02 0.163E+02 -.135E+02 0.200E+02 -.212E+02 0.299E+01 -.177E+01 0.484E+01 -.135E-02 -.150E-03 -.979E-03
-----------------------------------------------------------------------------------------------
0.114E+02 0.387E+01 0.594E+02 -.104E-11 -.480E-12 0.352E-12 -.114E+02 -.386E+01 -.592E+02 -.171E-01 -.260E-01 -.875E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62252 5.97324 11.95228 -0.013213 0.009948 -0.013179
0.30776 6.68071 12.55933 0.011543 -0.012153 0.014170
0.39892 7.95069 11.97131 0.019710 0.009001 0.007078
12.79493 8.05806 10.93350 0.009089 -0.004872 0.003055
1.32209 8.89686 12.40377 -0.012963 -0.000433 -0.007872
2.12538 8.49074 13.46325 -0.004199 -0.007339 -0.004088
2.04279 7.21361 0.49886 -0.003428 0.003052 0.000186
1.13915 6.25673 0.05301 -0.000941 0.003585 -0.004196
2.88059 7.19383 1.72476 0.002169 0.009821 0.003550
3.01617 9.32654 0.76567 0.004547 0.008131 0.000551
3.64320 9.09763 3.14335 0.004097 0.005882 -0.009229
4.58678 10.11362 3.28270 -0.001159 -0.012665 0.000814
4.68288 10.82490 4.47967 -0.034813 -0.018096 0.024644
3.82721 10.49838 5.53016 -0.006621 -0.012965 -0.004807
2.88590 9.46881 5.39795 0.016986 0.017514 -0.013527
2.79349 8.76937 4.20892 0.023460 0.029687 -0.001292
4.48143 12.29245 7.05702 -0.000390 0.005599 0.006398
5.86960 12.39237 7.09445 0.006267 -0.014454 -0.009324
6.44991 0.04531 7.68022 -0.003846 -0.004016 -0.009087
5.63798 1.04923 8.20919 -0.010387 -0.010142 0.008886
4.24579 0.95642 8.12956 -0.006366 -0.012747 -0.005510
3.67247 13.30981 7.54977 -0.003351 0.019417 0.005091
7.16415 2.06291 9.93601 0.007990 0.003931 0.016590
7.29398 3.43781 10.49273 -0.003534 -0.007876 0.000543
6.35925 4.25839 9.85337 0.007448 0.024005 0.021487
5.68092 3.46069 8.81068 -0.004318 0.005904 0.003454
6.17103 5.59702 10.18328 0.003251 -0.006750 -0.011473
7.03621 6.07851 11.15734 0.002157 -0.001946 0.000743
7.99425 5.26669 11.77030 -0.011855 0.007103 -0.014330
8.14555 3.91468 11.48316 0.002127 0.017783 0.006742
8.85259 6.12270 12.61754 -0.000810 -0.009376 0.000366
7.24123 7.47503 11.62289 -0.002342 0.001094 0.005468
9.29068 8.57753 12.59929 0.021871 0.018813 -0.015021
10.26673 8.52433 0.06206 -0.007947 -0.013722 0.015947
11.26052 9.49230 0.10955 0.008939 -0.003782 0.022329
11.26010 10.53775 12.72858 0.001571 0.007460 -0.014936
10.25235 10.63571 11.76993 0.003326 0.017266 -0.014837
9.27011 9.65448 11.69817 -0.021285 -0.020590 -0.007076
12.60732 11.97595 0.45717 -0.006671 0.003115 -0.005557
0.47346 12.10345 0.84365 -0.000035 -0.007324 0.006245
0.78203 12.50053 2.15069 -0.008285 -0.004997 -0.023935
13.21534 12.80363 3.03302 0.006809 0.016933 0.026538
11.88543 12.78636 2.59179 -0.004389 -0.016753 -0.034458
11.57525 12.35868 1.31696 0.029558 -0.003429 -0.013622
12.54376 12.32554 5.32268 -0.010873 -0.009881 0.020165
12.59979 13.03500 6.60635 -0.006988 -0.002859 -0.008870
0.19118 0.47455 6.54668 0.017130 0.009128 0.014498
0.67993 0.52670 5.12472 0.006267 -0.006323 0.000663
0.61470 1.15596 7.68476 0.010086 0.012131 -0.016341
13.31037 0.95689 8.83038 0.004393 0.002693 0.005124
12.14003 0.20415 8.80129 -0.016329 -0.008654 0.006538
11.77236 12.89733 7.70917 0.000603 0.007279 0.002574
11.44145 0.31505 10.09483 0.003177 -0.011573 -0.029156
0.04062 1.48141 10.24459 0.022614 -0.002019 0.008405
11.90878 1.47638 12.25576 0.005694 -0.012613 -0.018092
10.55903 1.49548 12.65087 -0.029507 -0.006263 0.007443
10.19056 1.94332 0.38023 0.015053 0.014566 0.026154
11.16149 2.40570 1.27062 0.007026 -0.007926 -0.016175
12.50833 2.36090 0.90011 -0.011311 0.006685 0.013481
12.88287 1.88819 13.18371 -0.010575 0.006445 0.018665
9.76566 3.39809 3.03652 -0.003933 0.002218 0.004188
8.80435 4.03673 2.24525 0.011439 -0.012912 -0.001582
7.73993 4.71234 2.84865 -0.002930 0.003871 -0.029011
7.62442 4.75437 4.23598 0.014239 -0.012721 -0.012296
8.58107 4.09866 5.02353 0.006280 0.000902 0.025072
9.64064 3.42057 4.43404 -0.025096 0.008795 -0.009678
5.39378 5.36966 5.41516 -0.002632 -0.005374 -0.001923
5.11712 6.50821 6.36516 -0.018111 0.002070 0.006597
6.22519 7.36392 6.35623 -0.010755 0.000534 0.002370
7.17185 6.87605 5.33089 0.009285 0.006723 0.010575
6.36923 8.44473 7.22316 -0.008050 -0.009374 -0.005098
5.29892 8.64988 8.08197 0.011823 -0.007181 -0.019348
4.14765 7.86033 8.04513 -0.003682 -0.002895 -0.000468
4.02436 6.75666 7.19782 0.011584 -0.011324 -0.013337
3.14747 8.47764 8.96293 -0.002006 -0.003481 -0.002422
5.09866 9.75024 9.05341 -0.006018 -0.000105 0.007722
3.03875 10.76635 10.03961 0.004678 0.021570 0.008571
1.67425 10.92268 9.77192 0.007168 0.002654 0.005855
1.00666 12.09092 10.13084 0.004649 0.009492 0.003623
1.71356 13.16755 10.67486 0.012340 -0.008748 0.003113
3.04479 12.96844 11.05721 -0.004715 -0.004229 0.002420
3.70051 11.77206 10.76632 -0.018388 -0.001114 -0.004721
1.52120 3.60619 10.05989 0.038887 0.006096 0.017743
0.11336 3.05570 10.24297 -0.029736 0.014936 0.064216
12.57840 3.59433 9.27203 -0.010537 0.000357 -0.006735
12.96713 4.29963 8.18393 -0.021425 -0.006886 -0.006130
0.90196 4.50819 7.88179 0.018589 -0.011257 0.000799
1.86974 4.14864 8.75529 -0.002122 -0.006761 0.015681
11.08385 5.87574 7.98589 0.012329 0.000072 -0.011400
10.87201 6.99761 7.06518 -0.000642 -0.003478 -0.004276
11.50806 6.70452 5.84970 -0.002190 -0.010829 0.008369
12.28922 5.45551 6.03552 -0.018114 0.021049 -0.000764
11.37871 7.52439 4.73122 -0.009172 0.008875 0.000382
10.62355 8.67379 4.94307 0.005882 -0.020025 0.022492
10.10710 9.01190 6.19566 -0.017502 0.001263 0.016112
10.18962 8.18206 7.30196 0.007016 -0.013604 -0.007850
9.32859 10.25875 6.06864 0.004312 0.001230 0.007966
10.08740 9.65375 3.96253 0.005244 0.004851 -0.005210
8.61188 11.68869 4.18156 -0.000663 0.004133 0.016518
7.82410 11.58027 3.03203 0.003618 -0.007233 -0.003523
7.04327 12.65690 2.61070 0.008382 -0.013107 -0.005556
7.05198 0.37528 3.35216 -0.004461 0.034038 0.016009
7.88116 0.49597 4.47294 0.010381 0.009031 0.011572
8.66157 12.90126 4.88268 0.015740 -0.028710 0.017424
5.59982 1.73355 1.95515 -0.021509 0.026354 -0.018494
4.41960 2.47340 2.07604 -0.012186 0.002061 0.029018
3.75483 2.87687 0.92087 0.027184 -0.029350 0.018821
4.24986 2.53709 13.19714 0.008542 -0.004328 -0.027668
5.42847 1.79738 13.09954 -0.019999 0.006831 0.017009
6.12319 1.40236 0.70320 0.020608 -0.015546 0.049720
12.08598 6.86059 11.02885 -0.003389 -0.026963 0.013403
3.38114 8.51324 1.87344 0.004665 -0.012179 0.000381
6.19566 2.15576 8.90268 0.010528 0.004452 -0.002896
8.42936 7.46143 12.39662 -0.005950 -0.000699 -0.005031
13.38460 13.01768 4.43286 0.012684 0.003558 -0.014343
12.26715 1.05688 10.93998 0.000029 0.005855 -0.016514
6.70277 5.62725 4.90276 -0.012199 0.025341 0.017142
3.74474 9.64788 9.49733 -0.007342 -0.008872 -0.000414
12.04402 5.03290 7.38683 -0.029067 0.021105 0.018102
9.29856 10.56695 4.70513 -0.000790 0.005960 -0.008859
3.79985 11.12032 6.75281 -0.006817 -0.009191 0.007656
12.20445 4.84779 12.19335 0.003966 0.005978 0.003647
12.55137 8.95996 10.14452 -0.003886 0.005888 -0.005081
3.07171 6.27098 2.50197 -0.002434 0.000247 0.005040
3.33397 10.49548 0.61275 -0.000953 -0.004841 0.003857
12.29180 11.47791 12.73733 0.031386 0.027344 0.006045
7.71782 1.04120 10.30387 -0.007502 0.006512 -0.000232
4.84317 3.83961 8.00319 0.006387 -0.003732 -0.004826
9.76711 5.76158 13.34096 -0.000892 0.004960 0.002219
6.54610 8.45093 11.38301 0.005099 0.008386 0.003508
10.91306 2.78917 2.58054 0.024137 -0.009772 -0.007171
11.92693 11.29748 5.07701 -0.001053 -0.000516 -0.007130
1.52099 1.25360 4.62848 -0.001743 -0.000847 -0.000943
10.32984 13.32451 10.34187 0.001212 0.012607 0.010445
2.31150 3.65581 11.00996 -0.030020 -0.000289 -0.046745
1.21589 0.98508 10.88970 -0.008976 -0.005791 -0.002497
4.69667 4.41909 5.12760 -0.010583 -0.004726 -0.006944
8.17405 7.43296 4.90369 -0.009395 -0.008141 -0.009582
2.01336 8.06897 9.18465 -0.007606 0.001013 0.007187
5.90584 10.59857 9.38414 0.001321 0.005620 0.006578
6.24131 1.45755 3.14931 -0.000538 0.006724 0.007483
10.54011 5.67740 9.07139 0.010460 -0.004691 -0.026739
13.02542 4.88307 5.25154 0.004685 -0.011494 0.000766
8.77683 10.87991 6.97393 -0.003013 0.000379 0.000715
10.22780 9.66894 2.75452 -0.002125 -0.000170 -0.002014
1.36897 9.90008 11.98484 0.001297 -0.006239 0.002777
1.03998 5.27493 0.51700 -0.002636 0.002543 0.000586
5.22490 10.37662 2.44305 0.016164 0.003962 -0.030680
5.40110 11.63628 4.57488 0.016142 0.018276 -0.000253
2.20700 9.25785 6.22371 -0.010898 0.003799 0.025655
2.04416 7.98780 4.09374 -0.020701 -0.018738 0.002229
6.51256 11.58739 6.74487 -0.001880 0.011532 0.006973
7.53309 0.09943 7.77473 0.011100 0.007298 0.004501
3.62157 1.73392 8.56377 0.002232 0.006867 0.002128
2.59499 13.16605 7.54001 0.006021 -0.001354 0.001160
5.43036 6.22251 9.68703 0.005739 -0.000660 0.004010
8.90773 3.30186 11.96407 -0.002905 -0.005108 0.000500
10.26436 7.72308 0.79295 0.001600 -0.001592 0.001753
12.01373 9.45178 0.89464 0.003757 -0.002622 0.003994
10.22921 11.47814 11.08156 0.005102 0.000647 -0.001103
8.48934 9.73696 10.94260 0.012503 0.005271 0.003475
1.27694 11.83948 0.15600 -0.007155 0.001604 -0.006664
1.82128 12.53038 2.47758 0.018245 0.000712 0.011952
11.08369 13.08239 3.26621 -0.020668 0.010476 0.023098
10.53854 12.29537 0.99010 -0.004851 -0.000926 -0.004525
1.48605 1.80889 7.65793 -0.010034 -0.008693 0.000629
10.90455 12.23632 7.73632 -0.010920 -0.005472 -0.000100
9.79121 1.12719 11.97411 -0.013792 -0.014825 -0.025511
9.14090 1.91046 0.67124 0.004010 -0.005042 -0.002717
13.26824 2.67411 1.61796 -0.009448 0.000235 0.005367
0.47046 1.84238 12.93398 0.022076 -0.004429 -0.005735
8.92312 4.07303 1.16613 -0.004487 0.004944 -0.013407
7.01323 5.24157 2.23073 -0.006222 0.004868 -0.002518
8.50194 4.14622 6.11179 -0.000868 -0.001795 0.010274
10.39909 2.92129 5.03853 0.004878 -0.000195 0.001388
7.24242 9.09683 7.23296 -0.006038 -0.001268 -0.001119
3.13207 6.13405 7.18406 0.008067 0.010425 -0.006422
1.09799 10.12386 9.31297 -0.006536 -0.011086 -0.003111
13.40723 12.11730 9.97335 0.005103 -0.000534 -0.001623
3.57635 0.29763 11.57402 -0.008167 -0.004091 -0.005652
4.74151 11.65090 11.05309 -0.002778 0.000463 0.003724
13.27544 3.36224 11.25958 0.013263 -0.008099 -0.037163
11.52298 3.44058 9.49518 0.016896 0.003335 -0.006889
1.16444 4.98453 6.93708 -0.001401 -0.000005 -0.005806
2.92180 4.35122 8.55854 0.007714 -0.003508 -0.008947
11.80560 7.26863 3.76133 0.003682 -0.008975 -0.011388
9.74261 8.43186 8.26442 -0.002813 0.005256 0.002921
7.79711 10.64041 2.48203 0.000557 -0.010149 -0.008050
6.39504 12.54456 1.74420 -0.017972 -0.007179 -0.023854
7.87009 1.43362 5.02487 -0.002715 0.001095 -0.002035
9.28212 12.99097 5.77219 0.000561 0.005918 -0.009456
4.05343 2.73641 3.06970 0.013645 -0.003713 0.003658
2.84129 3.46574 1.01146 -0.011738 0.014951 0.011844
5.82543 1.50734 12.12818 0.008769 -0.007322 -0.054532
7.05651 0.84759 0.61315 -0.009716 0.002375 -0.012202
11.30876 6.60201 10.41188 0.004087 0.001903 0.002372
3.71476 2.85265 12.30397 -0.006009 -0.003020 -0.002777
-----------------------------------------------------------------------------------
total drift: 0.007802 -0.016108 0.039103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6376702633 eV
energy without entropy= -1428.6860708007 energy(sigma->0) = -1428.65380378
d Force = 0.5356837E-03[ 0.334E-03, 0.737E-03] d Energy = 0.6466621E-03-0.111E-03
d Force =-0.1297234E+01[-0.129E+01,-0.130E+01] d Ewald =-0.1297234E+01-0.719E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8273524E-02 (-0.5288846E+00)
number of electron 692.0000005 magnetization
augmentation part 29.5139164 magnetization
free energy = -0.142862939737E+04 energy without entropy= -0.142867790807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.8659233E-02 (-0.1080605E-01)
number of electron 692.0000005 magnetization
augmentation part 29.5147134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9658
0.9658
free energy = -0.142863805660E+04 energy without entropy= -0.142868652282E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.6136503E-03 (-0.2443328E-03)
number of electron 692.0000005 magnetization
augmentation part 29.5141567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
0.9577 2.0527
free energy = -0.142863744295E+04 energy without entropy= -0.142868605073E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2897665E-05 (-0.1334780E-03)
number of electron 692.0000005 magnetization
augmentation part 29.5137577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
2.2622 0.8975 0.8975
free energy = -0.142863744585E+04 energy without entropy= -0.142868575385E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 5) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.2105342E-05 (-0.2559001E-04)
number of electron 692.0000005 magnetization
augmentation part 29.5140056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
2.3598 1.0391 1.0391 0.6621
free energy = -0.142863744374E+04 energy without entropy= -0.142868595545E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 111( 6) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.4025336E-05 (-0.6110080E-05)
number of electron 692.0000005 magnetization
augmentation part 29.5140056 magnetization
free energy = -0.142863743972E+04 energy without entropy= -0.142868589507E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.3206 7 -55.3342 8 -55.2198 9 -57.2593 10 -57.2807
11 -55.3705 12 -54.4500 13 -54.3323 14 -55.8873 15 -54.3837
16 -54.5016 17 -55.6893 18 -54.2671 19 -54.3685 20 -55.4050
21 -54.4216 22 -54.2584 23 -57.4258 24 -55.5349 25 -55.5285
26 -57.4666 27 -55.4323 28 -55.5374 29 -55.5080 30 -55.3557
31 -57.4041 32 -57.4444 33 -55.3182 34 -54.1288 35 -54.0771
36 -55.4445 37 -53.8926 38 -54.1529 39 -55.5907 40 -54.1553
41 -54.3248 42 -55.2724 43 -54.2821 44 -54.1438 45 -57.3217
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131 -77.3042 132 -76.0972 133 -75.9483 134 -75.5387 135 -75.7655
136 -77.1932 137 -75.8607 138 -76.0204 139 -76.0089 140 -75.8752
141 -77.1490 142 -76.7148 143 -76.4611 144 -76.0821 145 -75.9954
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166 -38.2953 167 -38.1344 168 -37.2548 169 -37.7318 170 -37.4193
171 -37.4545 172 -37.6438 173 -37.7290 174 -38.0297 175 -37.8625
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186 -38.3429 187 -38.3779 188 -37.7169 189 -37.7616 190 -37.6016
191 -37.8210 192 -36.8768 193 -37.0694 194 -37.3429 195 -37.5803
196 -39.8446 197 -36.7979
E-fermi : -0.4003 XC(G=0): -7.3455 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.454 -0.035 -0.309 -0.106 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3839.54302 105.69285 -2814.38565 -141.42711 2268.38172 1180.12343
Hartree 6012.26788 9689.42520 6608.47284 -285.58741 1161.45271 241.55931
E(xc) -2772.93066 -2774.65982 -2771.93392 1.08795 5.78298 5.01801
Local -10808.29072-18518.99931-12475.14054 455.93598 -3358.17861 -1339.20027
n-local -1259.71287 -1258.96767 -1258.69822 -8.32860 0.22652 -5.32693
augment 137.09658 139.34255 140.83851 -0.39717 2.26915 0.16331
Kinetic 11615.36497 11706.67321 11657.39550 -19.34914 -80.92818 -77.83362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9334377 -15.6786068 -17.6370897 1.9345003 -0.9937096 4.5032472
in kB -13.0002720 -10.2253388 -11.5026302 1.2616504 -0.6480817 2.9369464
external PRESSURE = -11.5760803 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.506E+02 -.126E+02 -.781E+02 0.541E+02 0.138E+02 0.804E+02 -.349E+01 -.117E+01 -.230E+01 0.316E-03 0.270E-03 0.504E-03
-.576E+02 0.716E+02 -.965E+02 0.581E+02 -.723E+02 0.971E+02 -.486E+00 0.631E+00 -.588E+00 -.547E-03 -.295E-03 0.198E-02
-.544E+02 -.242E+02 -.194E+02 0.550E+02 0.252E+02 0.192E+02 -.577E+00 -.108E+01 0.227E+00 0.577E-03 0.235E-03 0.106E-02
-.309E+02 -.245E+01 -.607E+01 0.345E+02 0.330E+01 0.871E+01 -.352E+01 -.852E+00 -.263E+01 -.569E-03 0.215E-02 -.234E-02
-.584E+02 -.748E+02 -.255E+01 0.586E+02 0.782E+02 0.848E+00 -.182E+00 -.336E+01 0.170E+01 0.762E-03 -.357E-03 0.574E-03
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-----------------------------------------------------------------------------------------------
0.113E+02 0.380E+01 0.595E+02 -.851E-12 -.295E-12 -.654E-12 -.113E+02 -.379E+01 -.594E+02 0.157E-01 -.225E-02 -.103E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62371 5.97187 11.95425 -0.000314 0.011608 -0.003206
0.30854 6.67979 12.56181 0.004292 0.002384 0.001531
0.39978 7.94983 11.97272 0.007536 -0.025776 0.011412
12.79559 8.05581 10.93475 0.022779 0.006358 0.006334
1.32298 8.89592 12.40413 -0.001831 0.014703 -0.000112
2.12617 8.49071 13.46426 -0.007490 -0.032483 0.000604
2.04293 7.21355 0.50121 0.002865 0.032879 -0.006314
1.13924 6.25642 0.05614 0.003868 0.007017 -0.001716
2.88005 7.19538 1.72751 0.000103 -0.013074 0.024806
3.01713 9.32658 0.76635 0.007509 0.044745 -0.001721
3.64232 9.09977 3.14537 0.008283 0.017836 -0.004091
4.58655 10.11539 3.28494 -0.007551 -0.034211 -0.020812
4.68381 10.82626 4.48115 -0.061935 -0.023687 0.054291
3.82764 10.50076 5.53192 -0.013962 -0.031429 -0.028764
2.88497 9.47180 5.39968 0.046684 0.046681 -0.024671
2.79213 8.77278 4.21089 0.030618 0.029547 -0.015951
4.48229 12.29379 7.05849 0.005356 0.029481 0.007154
5.87039 12.39388 7.09571 0.013561 -0.030604 -0.009904
6.45069 0.04641 7.68238 0.010312 -0.010039 -0.022944
5.63935 1.05102 8.21035 -0.014377 -0.022521 0.017523
4.24736 0.95769 8.13132 -0.025195 -0.003579 -0.008394
3.67362 13.31153 7.55120 -0.020735 0.009929 0.005924
7.16307 2.06385 9.93950 0.007759 0.011040 0.030704
7.29392 3.43956 10.49508 -0.001695 -0.022861 -0.004653
6.36131 4.26045 9.85285 0.018702 0.016725 0.027385
5.68402 3.46223 8.80984 -0.016300 0.018671 0.004083
6.17454 5.59949 10.18112 0.001223 0.004931 -0.012814
7.03900 6.08101 11.15611 -0.005162 -0.012070 -0.008061
7.99503 5.26865 11.77173 -0.014178 0.015601 -0.017235
8.14476 3.91590 11.48649 -0.007190 0.033494 0.002392
8.85350 6.12541 12.61852 0.008396 -0.015943 0.004673
7.24421 7.47763 11.62010 0.003551 0.013850 0.013310
9.29348 8.58032 12.59791 0.012986 0.013838 -0.030605
10.26799 8.52760 0.06175 -0.001458 -0.007569 0.023082
11.26235 9.49516 0.10952 0.002879 -0.026355 0.041884
11.26402 10.53860 12.72740 -0.002709 0.014144 -0.026087
10.25837 10.63609 11.76692 -0.011153 0.015323 -0.027972
9.27536 9.65573 11.69457 -0.019531 -0.028068 0.005268
12.61124 11.97677 0.45580 -0.016438 -0.001434 0.001918
0.47722 12.10375 0.84401 -0.013426 -0.027202 -0.050489
0.78421 12.50029 2.15060 0.030659 0.000761 0.006601
13.21765 12.80312 3.03246 -0.021116 0.026178 0.023721
11.88791 12.78739 2.58948 0.019521 -0.017493 -0.010762
11.57832 12.35997 1.31520 0.042265 -0.014614 -0.054824
12.54369 12.32562 5.32112 -0.019685 -0.014394 0.047240
12.59937 13.03407 6.60586 0.005733 0.009910 -0.023691
0.19151 0.47329 6.54685 0.005651 -0.007655 0.001197
0.68083 0.52555 5.12469 0.011749 -0.001563 0.014036
0.61500 1.15367 7.68531 0.028774 0.030611 -0.028078
13.30962 0.95572 8.82986 -0.014825 -0.014965 0.016438
12.13827 0.20381 8.80032 -0.005358 0.000010 0.012743
11.77088 12.89686 7.70803 0.009047 0.015101 0.004631
11.43919 0.31631 10.09417 0.014269 -0.025887 -0.065183
0.03961 1.47970 10.24396 0.032501 0.012483 0.020880
11.90757 1.47745 12.25502 0.001867 -0.031263 -0.033066
10.55827 1.49663 12.65064 -0.029301 -0.006938 -0.005129
10.18944 1.94418 0.37949 0.012127 0.018600 0.039059
11.16011 2.40580 1.26988 0.034289 0.010882 0.003198
12.50759 2.36058 0.89957 -0.038963 0.002726 0.015034
12.88153 1.88780 13.18308 -0.000053 0.013777 0.027407
9.76368 3.39903 3.03528 0.012553 -0.005232 -0.010754
8.80266 4.03633 2.24377 -0.002047 -0.006815 -0.008258
7.73779 4.71131 2.84666 -0.014363 0.009639 -0.056427
7.62142 4.75415 4.23323 0.022519 -0.020523 0.010090
8.57887 4.09968 5.02105 0.003239 0.005046 0.047644
9.63916 3.42234 4.43210 -0.019528 0.001636 0.031801
5.39010 5.36960 5.41198 -0.012099 -0.022331 -0.001317
5.11384 6.50770 6.36228 -0.008372 0.016051 0.008682
6.22226 7.36349 6.35368 -0.024093 -0.014790 -0.006273
7.16887 6.87500 5.32799 0.015057 0.032097 0.037571
6.36636 8.44406 7.22111 0.011036 -0.019913 -0.025968
5.29678 8.64895 8.07997 -0.020589 -0.015315 -0.008625
4.14540 7.85893 8.04360 0.006547 0.006971 -0.002757
4.02160 6.75583 7.19571 0.000875 -0.015237 -0.007743
3.14542 8.47599 8.96196 0.000863 -0.014007 -0.012373
5.09588 9.74900 9.05101 0.023260 0.040408 0.031771
3.03622 10.76419 10.03867 0.016080 0.036374 0.021272
1.67179 10.92066 9.77123 0.001555 0.016705 0.008569
1.00401 12.08895 10.13046 0.014649 0.013053 0.007719
1.71111 13.16548 10.67482 0.032143 -0.017833 0.008679
3.04284 12.96642 11.05699 -0.003544 -0.013249 0.001404
3.69863 11.76964 10.76584 -0.031243 0.013125 -0.004067
1.52346 3.60240 10.05613 0.065180 0.006497 0.066400
0.11544 3.05426 10.24259 -0.045043 0.007235 0.050624
12.57894 3.59350 9.27349 -0.016064 0.009664 -0.017888
12.96577 4.29784 8.18410 0.043818 -0.001370 -0.018995
0.90231 4.50501 7.87911 -0.077182 -0.016836 0.005097
1.86996 4.14459 8.75082 0.055885 -0.016663 0.047082
11.08369 5.87453 7.98738 -0.008768 0.029011 0.004136
10.87147 6.99776 7.06712 0.010843 -0.032593 -0.017856
11.50664 6.70404 5.85063 -0.004042 -0.011290 0.025480
12.28733 5.45437 6.03625 -0.019138 0.029435 -0.020373
11.37731 7.52350 4.73163 -0.006675 -0.002365 0.006694
10.62271 8.67305 4.94338 -0.006111 -0.017136 0.048035
10.10663 9.01109 6.19647 -0.022557 0.002537 0.025676
10.18900 8.18216 7.30370 0.015441 -0.019438 -0.026437
9.32794 10.25826 6.07041 0.046750 -0.039984 -0.031190
10.08571 9.65313 3.96397 0.024057 -0.001327 -0.053826
8.61220 11.68829 4.18331 0.004520 -0.003701 0.019591
7.82484 11.57977 3.03398 -0.014064 0.021996 -0.015287
7.04480 12.65728 2.61180 0.018053 -0.048302 -0.012516
7.05443 0.37535 3.35262 -0.021393 0.054629 0.003068
7.88300 0.49590 4.47341 0.020129 0.034621 0.043082
8.66250 12.90087 4.88407 0.009945 -0.025962 0.013711
5.60160 1.73425 1.95583 -0.017260 0.018971 -0.042220
4.42243 2.47502 2.07791 -0.029451 0.014535 0.061180
3.75515 2.87775 0.92419 0.025549 -0.036769 0.012588
4.24606 2.53561 13.19988 0.032513 -0.010068 -0.041964
5.42493 1.79560 13.10055 -0.050916 0.021146 0.036378
6.12193 1.40171 0.70261 0.021313 -0.014400 0.074105
12.08710 6.85833 11.03060 0.008826 -0.013539 0.018028
3.37995 8.51503 1.87590 0.006897 -0.021487 -0.009470
6.19668 2.15701 8.90430 0.019790 0.010084 -0.004290
8.43165 7.46437 12.39545 -0.007515 -0.006965 -0.007236
13.38522 13.01711 4.43242 0.024960 0.011981 -0.024362
12.26558 1.05652 10.93893 0.003650 0.028543 0.009555
6.69932 5.62678 4.89961 -0.012149 0.027262 0.008928
3.74230 9.64611 9.49639 -0.000709 -0.017734 -0.010242
12.04312 5.03207 7.38743 -0.032339 0.009528 0.036896
9.29827 10.56604 4.70680 -0.021614 0.030140 -0.008287
3.80074 11.12267 6.75374 -0.017148 -0.017231 0.024580
12.20655 4.84627 12.19526 -0.002298 -0.008624 0.006330
12.55259 8.95760 10.14551 -0.010846 0.005068 -0.010650
3.07027 6.27275 2.50580 -0.002986 0.022052 -0.009577
3.33608 10.49550 0.61182 -0.006889 -0.035889 0.009054
12.29556 11.47757 12.73596 0.064467 0.057703 0.018351
7.71359 1.04156 10.31036 -0.006056 0.005692 -0.001703
4.84760 3.84159 8.00097 0.012208 -0.008659 -0.002434
9.76745 5.76403 13.34286 -0.010313 0.013347 -0.004830
6.54958 8.45362 11.37881 0.010959 0.002975 0.002183
10.91125 2.79101 2.57971 0.047404 -0.026297 -0.024096
11.92618 11.29811 5.07521 -0.004557 -0.007140 -0.013736
1.52279 1.25204 4.62919 -0.008524 -0.006923 0.000334
10.32718 13.32650 10.34000 -0.013260 0.013017 0.022269
2.31610 3.65029 11.00544 -0.063516 0.000857 -0.099243
1.21388 0.98289 10.89059 -0.015160 -0.014188 -0.010608
4.69280 4.41866 5.12530 0.003762 0.010978 -0.006664
8.17244 7.43201 4.90364 -0.017684 -0.020791 -0.016950
2.01151 8.06654 9.18304 -0.011539 0.005000 0.013276
5.90290 10.59854 9.38127 -0.025255 -0.024152 -0.005742
6.24477 1.45835 3.14835 0.010516 0.005715 0.029479
10.54066 5.67663 9.07380 0.024975 -0.005533 -0.057016
13.02227 4.88149 5.25121 0.000596 -0.009607 0.009039
8.77781 10.87925 6.97570 -0.030294 0.028530 0.034253
10.22614 9.66870 2.75536 -0.008899 -0.000513 0.031998
1.37001 9.89894 11.98433 0.001454 -0.011170 0.004956
1.04035 5.27541 0.52183 -0.005887 0.000835 -0.002538
5.22497 10.37781 2.44579 0.022297 0.005437 -0.042840
5.40200 11.63673 4.57600 0.033255 0.036175 0.002537
2.20545 9.26256 6.22423 -0.027036 -0.003013 0.049385
2.04210 7.99267 4.09527 -0.033158 -0.032422 0.001374
6.51317 11.58817 6.74596 -0.009198 0.025703 0.013395
7.53402 0.09949 7.77640 0.009809 0.010930 0.007387
3.62289 1.73507 8.56588 0.007165 0.003674 0.000285
2.59552 13.16771 7.54146 0.027600 0.001975 0.002494
5.43580 6.22562 9.68229 0.011081 -0.004126 0.009874
8.90546 3.30303 11.96914 0.000744 -0.011513 0.002207
10.26400 7.72781 0.79401 0.000881 -0.006644 0.004287
12.01409 9.45545 0.89610 0.003249 -0.004145 0.003138
10.23698 11.47745 11.07734 0.005359 0.002779 -0.001772
8.49586 9.73751 10.93779 0.010305 0.006397 0.000750
1.28203 11.83882 0.15731 -0.023239 0.007697 0.003939
1.82381 12.52982 2.47761 0.006877 0.000182 0.012696
11.08620 13.08351 3.26287 -0.035701 0.017105 0.038486
10.54197 12.29732 0.98722 -0.006599 -0.000902 -0.003660
1.48703 1.80638 7.65859 -0.020549 -0.017951 0.003180
10.90281 12.23635 7.73389 -0.014530 -0.007115 0.003226
9.79002 1.12918 11.97483 -0.024510 -0.023190 -0.042676
9.13973 1.91243 0.67014 0.001563 -0.008263 -0.003173
13.26830 2.67304 1.61663 -0.010430 0.002866 0.012609
0.46909 1.84139 12.93405 0.027371 -0.005577 -0.009542
8.92183 4.07196 1.16488 -0.005847 0.007199 -0.019103
7.01103 5.23914 2.22773 -0.008882 0.007869 -0.002549
8.49989 4.14818 6.10970 -0.000283 -0.003112 -0.002733
10.39857 2.92411 5.03736 -0.009576 0.008884 -0.010851
7.23982 9.09552 7.23036 -0.003094 0.003334 0.001056
3.12884 6.13333 7.18304 0.017762 0.015207 -0.009316
1.09514 10.12254 9.31209 -0.007780 -0.019285 -0.006184
13.40448 12.11582 9.97314 0.008195 -0.002643 -0.001763
3.57488 0.29584 11.57409 -0.018527 -0.017069 -0.014389
4.73993 11.64898 11.05254 -0.010412 -0.002930 0.000544
13.27957 3.36107 11.25950 0.013584 -0.006385 -0.031231
11.52372 3.44052 9.49855 0.020137 0.003850 -0.005091
1.16300 4.98055 6.93422 0.004918 0.007693 -0.023452
2.92267 4.34532 8.55256 -0.007851 -0.005130 -0.007288
11.80367 7.26706 3.76173 0.004480 -0.010089 -0.012230
9.74186 8.43211 8.26581 -0.005148 0.009171 0.008413
7.79746 10.64013 2.48465 -0.000823 -0.023905 -0.017193
6.39671 12.54495 1.74514 -0.016915 -0.006675 -0.022239
7.87252 1.43422 5.02575 -0.003785 -0.020847 -0.016880
9.28215 12.98986 5.77393 0.006304 0.009914 -0.002947
4.05753 2.73970 3.07211 0.022508 -0.009207 -0.007875
2.84192 3.46622 1.01602 -0.020964 0.023870 0.016694
5.81904 1.50333 12.12997 0.021033 -0.013359 -0.091878
7.05471 0.84667 0.61153 -0.002166 -0.002828 -0.015734
11.31138 6.59882 10.41300 -0.014482 -0.003053 -0.009551
3.70945 2.85020 12.30715 -0.005637 -0.005478 0.002120
-----------------------------------------------------------------------------------
total drift: -0.011393 -0.000485 0.026975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6374397195 eV
energy without entropy= -1428.6858950687 energy(sigma->0) = -1428.65359150
d Force =-0.3091642E-03[-0.129E-02, 0.668E-03] d Energy =-0.2305438E-03-0.786E-04
d Force =-0.2557915E+01[-0.253E+01,-0.258E+01] d Ewald =-0.2557919E+01 0.449E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2993086E-02 (-0.2289229E+00)
number of electron 692.0000004 magnetization
augmentation part 29.5137580 magnetization
free energy = -0.142863445066E+04 energy without entropy= -0.142868283014E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.3658716E-02 (-0.4645115E-02)
number of electron 692.0000004 magnetization
augmentation part 29.5137576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
0.9617
free energy = -0.142863810938E+04 energy without entropy= -0.142868651936E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2803077E-03 (-0.1071764E-03)
number of electron 692.0000004 magnetization
augmentation part 29.5136981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
0.9587 2.0365
free energy = -0.142863782907E+04 energy without entropy= -0.142868614426E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.7724091E-05 (-0.5847600E-04)
number of electron 692.0000004 magnetization
augmentation part 29.5138559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.2475 0.8993 0.8993
free energy = -0.142863782134E+04 energy without entropy= -0.142868633081E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 5) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2316519E-06 (-0.1132302E-04)
number of electron 692.0000004 magnetization
augmentation part 29.5137191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
2.3433 1.0374 1.0374 0.6662
free energy = -0.142863782111E+04 energy without entropy= -0.142868619415E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 112( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1620174E-05 (-0.2379469E-05)
number of electron 692.0000004 magnetization
augmentation part 29.5137191 magnetization
free energy = -0.142863781949E+04 energy without entropy= -0.142868622761E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1542 2 -55.2499 3 -55.2671 4 -57.1725 5 -55.1144
6 -55.3199 7 -55.3340 8 -55.2196 9 -57.2594 10 -57.2806
11 -55.3711 12 -54.4515 13 -54.3341 14 -55.8870 15 -54.3854
16 -54.5030 17 -55.6886 18 -54.2669 19 -54.3684 20 -55.4056
21 -54.4218 22 -54.2585 23 -57.4252 24 -55.5344 25 -55.5286
26 -57.4664 27 -55.4322 28 -55.5372 29 -55.5073 30 -55.3551
31 -57.4039 32 -57.4446 33 -55.3183 34 -54.1288 35 -54.0781
36 -55.4453 37 -53.8927 38 -54.1522 39 -55.5894 40 -54.1545
41 -54.3244 42 -55.2715 43 -54.2820 44 -54.1430 45 -57.3215
46 -55.3464 47 -55.4248 48 -57.3121 49 -55.2922 50 -55.4960
51 -55.2692 52 -55.2147 53 -56.9590 54 -57.5110 55 -55.3811
56 -54.2104 57 -54.3032 58 -55.7143 59 -54.1848 60 -54.2818
61 -55.9881 62 -54.3960 63 -54.5666 64 -55.4094 65 -54.6688
66 -54.5124 67 -57.2288 68 -55.3980 69 -55.3954 70 -57.2879
71 -55.2399 72 -55.3390 73 -55.3878 74 -55.3191 75 -57.3252
76 -57.1692 77 -55.3135 78 -54.1802 79 -54.2363 80 -55.7577
81 -54.1457 82 -54.1933 83 -56.4707 84 -55.0587 85 -55.0457
86 -56.0639 87 -55.1981 88 -54.6388 89 -57.8939 90 -55.6182
91 -55.6217 92 -57.7367 93 -55.4284 94 -55.4582 95 -55.4370
96 -55.4175 97 -57.3612 98 -57.3100 99 -55.4568 100 -54.5514
101 -54.4368 102 -55.8778 103 -54.3238 104 -54.5295 105 -55.4716
106 -53.7967 107 -53.8596 108 -53.6503 109 -53.9772 110 -54.0558
111 -70.2711 112 -70.6404 113 -70.9076 114 -70.8754 115 -70.7054
116 -70.5818 117 -70.6080 118 -70.6972 119 -71.2084 120 -70.8117
121 -77.2793 122 -75.8458 123 -75.8172 124 -75.9612 125 -76.0134
126 -76.8779 127 -76.1001 128 -76.1856 129 -76.1408 130 -76.1486
131 -77.3083 132 -76.0981 133 -75.9476 134 -75.5385 135 -75.7661
136 -77.1946 137 -75.8594 138 -76.0228 139 -76.0085 140 -75.8783
141 -77.1486 142 -76.7140 143 -76.4614 144 -76.0770 145 -75.9996
146 -37.9618 147 -38.1322 148 -37.6434 149 -37.6556 150 -37.7772
151 -37.7925 152 -37.4775 153 -37.5267 154 -37.7644 155 -37.6601
156 -38.4050 157 -38.2217 158 -37.2838 159 -37.4136 160 -36.9807
161 -37.2920 162 -37.3382 163 -37.4413 164 -37.5954 165 -37.4566
166 -38.2973 167 -38.1333 168 -37.2522 169 -37.7304 170 -37.4179
171 -37.4538 172 -37.6427 173 -37.7300 174 -38.0327 175 -37.8657
176 -38.1828 177 -38.2627 178 -37.2789 179 -37.6845 180 -37.3782
181 -37.2051 182 -37.8895 183 -38.1187 184 -38.2034 185 -37.7550
186 -38.3426 187 -38.3763 188 -37.7146 189 -37.7613 190 -37.6053
191 -37.8193 192 -36.8820 193 -37.0684 194 -37.3391 195 -37.5804
196 -39.8411 197 -36.8009
E-fermi : -0.4003 XC(G=0): -7.3456 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9993 2.00000
2 -22.6822 2.00000
3 -22.6780 2.00000
4 -22.6237 2.00000
5 -22.6207 2.00000
6 -22.5729 2.00000
7 -22.5712 2.00000
8 -22.5441 2.00000
9 -22.4789 2.00000
10 -22.4505 2.00000
11 -22.4102 2.00000
12 -22.4000 2.00000
13 -22.3471 2.00000
14 -22.3005 2.00000
15 -22.2275 2.00000
16 -22.0974 2.00000
17 -22.0804 2.00000
18 -21.9878 2.00000
19 -21.9354 2.00000
20 -21.9057 2.00000
21 -21.8755 2.00000
22 -21.8638 2.00000
23 -21.7996 2.00000
24 -21.7431 2.00000
25 -21.4922 2.00000
26 -20.2897 2.00000
27 -19.9557 2.00000
28 -19.8882 2.00000
29 -19.8847 2.00000
30 -19.7808 2.00000
31 -19.7467 2.00000
32 -19.7406 2.00000
33 -19.6996 2.00000
34 -19.6537 2.00000
35 -19.3853 2.00000
36 -18.1722 2.00000
37 -18.1007 2.00000
38 -17.9807 2.00000
39 -17.9318 2.00000
40 -17.7606 2.00000
41 -17.2929 2.00000
42 -17.1368 2.00000
43 -17.1217 2.00000
44 -16.9852 2.00000
45 -16.9121 2.00000
46 -16.8538 2.00000
47 -16.7650 2.00000
48 -16.6926 2.00000
49 -16.5964 2.00000
50 -16.4076 2.00000
51 -16.0301 2.00000
52 -15.9584 2.00000
53 -15.8627 2.00000
54 -15.7580 2.00000
55 -15.6307 2.00000
56 -15.3697 2.00000
57 -15.2826 2.00000
58 -15.2496 2.00000
59 -15.0681 2.00000
60 -15.0164 2.00000
61 -14.9980 2.00000
62 -14.7904 2.00000
63 -14.7597 2.00000
64 -14.7293 2.00000
65 -14.4280 2.00000
66 -14.3436 2.00000
67 -14.2915 2.00000
68 -14.2346 2.00000
69 -14.1999 2.00000
70 -14.1814 2.00000
71 -14.0946 2.00000
72 -14.0320 2.00000
73 -13.9960 2.00000
74 -13.9733 2.00000
75 -13.9308 2.00000
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77 -13.7159 2.00000
78 -13.6500 2.00000
79 -13.4952 2.00000
80 -13.3869 2.00000
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82 -12.9272 2.00000
83 -12.8939 2.00000
84 -12.7861 2.00000
85 -12.6650 2.00000
86 -12.5747 2.00000
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88 -12.5102 2.00000
89 -12.4503 2.00000
90 -12.2908 2.00000
91 -12.1784 2.00000
92 -12.0101 2.00000
93 -11.9696 2.00000
94 -11.7526 2.00000
95 -11.7039 2.00000
96 -11.6287 2.00000
97 -11.4726 2.00000
98 -11.4589 2.00000
99 -11.3294 2.00000
100 -11.2090 2.00000
101 -11.1732 2.00000
102 -11.0754 2.00000
103 -11.0493 2.00000
104 -10.9956 2.00000
105 -10.9868 2.00000
106 -10.9022 2.00000
107 -10.8338 2.00000
108 -10.6969 2.00000
109 -10.6595 2.00000
110 -10.5746 2.00000
111 -10.5528 2.00000
112 -10.5336 2.00000
113 -10.4230 2.00000
114 -10.3806 2.00000
115 -10.3433 2.00000
116 -10.2730 2.00000
117 -10.2664 2.00000
118 -10.2087 2.00000
119 -10.1859 2.00000
120 -10.1120 2.00000
121 -10.0574 2.00000
122 -10.0069 2.00000
123 -9.9206 2.00000
124 -9.8024 2.00000
125 -9.7144 2.00000
126 -9.5805 2.00000
127 -9.4792 2.00000
128 -9.4185 2.00000
129 -9.3324 2.00000
130 -9.2223 2.00000
131 -9.1753 2.00000
132 -9.1210 2.00000
133 -9.1073 2.00000
134 -9.0462 2.00000
135 -8.9528 2.00000
136 -8.8654 2.00000
137 -8.8209 2.00000
138 -8.8019 2.00000
139 -8.7917 2.00000
140 -8.7140 2.00000
141 -8.7054 2.00000
142 -8.4683 2.00000
143 -8.4029 2.00000
144 -8.3581 2.00000
145 -8.2871 2.00000
146 -8.1467 2.00000
147 -8.1094 2.00000
148 -8.0748 2.00000
149 -8.0177 2.00000
150 -7.9024 2.00000
151 -7.8695 2.00000
152 -7.8512 2.00000
153 -7.8023 2.00000
154 -7.7843 2.00000
155 -7.7148 2.00000
156 -7.6745 2.00000
157 -7.6302 2.00000
158 -7.5778 2.00000
159 -7.5347 2.00000
160 -7.4287 2.00000
161 -7.3979 2.00000
162 -7.3458 2.00000
163 -7.3018 2.00000
164 -7.2180 2.00000
165 -7.1926 2.00000
166 -7.1575 2.00000
167 -7.1454 2.00000
168 -7.1221 2.00000
169 -7.1184 2.00000
170 -7.1050 2.00000
171 -7.0526 2.00000
172 -7.0310 2.00000
173 -7.0174 2.00000
174 -7.0021 2.00000
175 -6.9636 2.00000
176 -6.9355 2.00000
177 -6.9119 2.00000
178 -6.8911 2.00000
179 -6.8541 2.00000
180 -6.8250 2.00000
181 -6.8160 2.00000
182 -6.8005 2.00000
183 -6.7501 2.00000
184 -6.7423 2.00000
185 -6.6911 2.00000
186 -6.6836 2.00000
187 -6.6634 2.00000
188 -6.6353 2.00000
189 -6.5892 2.00000
190 -6.5674 2.00000
191 -6.5222 2.00000
192 -6.4837 2.00000
193 -6.4631 2.00000
194 -6.4418 2.00000
195 -6.3979 2.00000
196 -6.3884 2.00000
197 -6.3788 2.00000
198 -6.3619 2.00000
199 -6.3388 2.00000
200 -6.2962 2.00000
201 -6.2730 2.00000
202 -6.2277 2.00000
203 -6.1953 2.00000
204 -6.1781 2.00000
205 -6.1470 2.00000
206 -6.1243 2.00000
207 -6.1109 2.00000
208 -6.1047 2.00000
209 -6.0542 2.00000
210 -6.0249 2.00000
211 -6.0045 2.00000
212 -5.9966 2.00000
213 -5.9550 2.00000
214 -5.9443 2.00000
215 -5.9205 2.00000
216 -5.9114 2.00000
217 -5.8929 2.00000
218 -5.8711 2.00000
219 -5.8546 2.00000
220 -5.8310 2.00000
221 -5.7995 2.00000
222 -5.7725 2.00000
223 -5.7544 2.00000
224 -5.7151 2.00000
225 -5.6889 2.00000
226 -5.6817 2.00000
227 -5.6395 2.00000
228 -5.6226 2.00000
229 -5.5812 2.00000
230 -5.5494 2.00000
231 -5.5336 2.00000
232 -5.5171 2.00000
233 -5.5160 2.00000
234 -5.4610 2.00000
235 -5.4504 2.00000
236 -5.4010 2.00000
237 -5.3816 2.00000
238 -5.3602 2.00000
239 -5.3274 2.00000
240 -5.3078 2.00000
241 -5.2860 2.00000
242 -5.2597 2.00000
243 -5.2390 2.00000
244 -5.2011 2.00000
245 -5.1919 2.00000
246 -5.1724 2.00000
247 -5.1194 2.00000
248 -5.1075 2.00000
249 -5.0914 2.00000
250 -5.0835 2.00000
251 -5.0575 2.00000
252 -5.0118 2.00000
253 -4.9791 2.00000
254 -4.9621 2.00000
255 -4.9446 2.00000
256 -4.9196 2.00000
257 -4.8552 2.00000
258 -4.8430 2.00000
259 -4.8168 2.00000
260 -4.7850 2.00000
261 -4.7706 2.00000
262 -4.7415 2.00000
263 -4.6953 2.00000
264 -4.6482 2.00000
265 -4.6322 2.00000
266 -4.5655 2.00000
267 -4.4923 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
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0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.453 -0.035 -0.309 -0.106 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3835.45382 107.96770 -2822.42793 -143.87700 2268.66992 1176.86550
Hartree 6014.11270 9690.35077 6604.10574 -286.95458 1161.79878 239.89983
E(xc) -2772.90987 -2774.64175 -2771.94104 1.08259 5.78336 5.01006
Local -10813.96114-18522.01292-12463.18592 459.61945 -3358.89198 -1334.51425
n-local -1259.72226 -1258.93487 -1258.63998 -8.32120 0.22042 -5.32032
augment 137.09632 139.34378 140.83800 -0.39302 2.26958 0.17155
Kinetic 11615.16714 11706.46445 11657.61691 -19.17141 -80.93328 -77.62782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8565529 -15.6484450 -17.8198148 1.9848405 -1.0832055 4.4845547
in kB -12.9501289 -10.2056677 -11.6218006 1.2944815 -0.7064495 2.9247555
external PRESSURE = -11.5925324 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.520E+00 -.463E+02 -.376E+02 0.427E+00 0.513E+02 0.405E+02 0.901E-01 -.507E+01 -.294E+01 0.439E-04 0.189E-03 0.397E-03
-.272E+02 -.341E+02 -.469E+02 0.304E+02 0.345E+02 0.517E+02 -.328E+01 -.465E+00 -.482E+01 0.254E-03 0.430E-04 0.241E-03
0.377E+02 -.161E+02 -.441E+02 -.397E+02 0.176E+02 0.494E+02 0.197E+01 -.145E+01 -.536E+01 -.453E-03 0.701E-04 0.466E-03
0.444E+02 -.298E+02 -.175E+02 -.492E+02 0.330E+02 0.180E+02 0.481E+01 -.313E+01 -.507E+00 -.306E-03 0.255E-03 0.140E-04
-.133E+02 0.263E+02 0.254E+02 0.154E+02 -.279E+02 -.306E+02 -.212E+01 0.159E+01 0.513E+01 0.265E-03 0.388E-03 -.396E-03
-.394E+02 0.368E+02 0.213E+02 0.444E+02 -.397E+02 -.219E+02 -.492E+01 0.294E+01 0.539E+00 0.382E-03 -.109E-03 -.437E-03
0.549E+02 0.333E+01 0.315E+02 -.604E+02 -.521E+01 -.359E+02 0.553E+01 0.188E+01 0.436E+01 0.614E-04 -.513E-04 0.482E-04
0.106E+02 -.182E+02 0.163E+02 -.136E+02 0.200E+02 -.211E+02 0.299E+01 -.177E+01 0.484E+01 0.240E-03 0.576E-03 -.369E-03
-----------------------------------------------------------------------------------------------
0.114E+02 0.382E+01 0.593E+02 -.232E-11 -.508E-12 -.101E-11 -.114E+02 -.384E+01 -.593E+02 -.613E-02 0.268E-02 0.657E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62293 5.97277 11.95295 -0.009444 0.010612 -0.010370
0.30803 6.68040 12.56018 0.008960 -0.007539 0.010438
0.39921 7.95040 11.97179 0.016011 -0.003036 0.008986
12.79515 8.05729 10.93393 0.014082 -0.001723 0.004869
1.32240 8.89654 12.40389 -0.009160 0.004681 -0.005380
2.12565 8.49073 13.46359 -0.004937 -0.015880 -0.002110
2.04284 7.21359 0.49967 -0.001439 0.013540 -0.001118
1.13918 6.25663 0.05408 0.000143 0.004941 -0.002988
2.88040 7.19436 1.72570 0.001014 0.000846 0.010088
3.01650 9.32655 0.76590 0.005351 0.021121 -0.000824
3.64290 9.09836 3.14404 0.005418 0.009816 -0.008222
4.58670 10.11422 3.28346 -0.003332 -0.020304 -0.006396
4.68320 10.82537 4.48018 -0.043919 -0.020689 0.034502
3.82736 10.49920 5.53076 -0.008395 -0.019151 -0.013369
2.88558 9.46983 5.39854 0.026932 0.027394 -0.017670
2.79303 8.77054 4.20959 0.026255 0.030265 -0.006601
4.48173 12.29291 7.05752 0.001447 0.013804 0.006536
5.86987 12.39289 7.09488 0.008642 -0.019955 -0.009305
6.45017 0.04569 7.68096 0.001429 -0.006093 -0.013642
5.63845 1.04984 8.20959 -0.011679 -0.014994 0.011753
4.24632 0.95685 8.13016 -0.013109 -0.009788 -0.006463
3.67286 13.31040 7.55026 -0.009056 0.016069 0.005543
7.16378 2.06323 9.93721 0.008111 0.006879 0.022356
7.29396 3.43841 10.49353 -0.002543 -0.012943 -0.001140
6.35996 4.25909 9.85319 0.012595 0.021139 0.023077
5.68198 3.46121 8.81039 -0.008365 0.010187 0.003909
6.17223 5.59786 10.18254 0.003190 -0.002454 -0.013189
7.03716 6.07936 11.15692 0.000781 -0.004859 -0.003451
7.99452 5.26736 11.77079 -0.011897 0.009891 -0.015174
8.14528 3.91510 11.48430 -0.001355 0.023727 0.005720
8.85290 6.12363 12.61787 0.001792 -0.012313 0.001341
7.24225 7.47592 11.62193 0.000153 0.005746 0.007557
9.29164 8.57848 12.59882 0.019251 0.017041 -0.020320
10.26716 8.52545 0.06196 -0.006058 -0.011911 0.018235
11.26115 9.49328 0.10954 0.007245 -0.011877 0.029160
11.26144 10.53804 12.72818 0.000511 0.010304 -0.019385
10.25441 10.63584 11.76890 -0.001212 0.015754 -0.019598
9.27190 9.65491 11.69694 -0.019771 -0.023359 -0.003297
12.60866 11.97623 0.45670 -0.009165 0.001710 -0.002988
0.47475 12.10355 0.84377 -0.003710 -0.013888 -0.012590
0.78278 12.50045 2.15066 0.004640 -0.003110 -0.013422
13.21613 12.80345 3.03283 -0.003146 0.020576 0.025532
11.88628 12.78671 2.59100 0.004113 -0.016228 -0.026602
11.57630 12.35912 1.31636 0.034303 -0.006082 -0.028102
12.54374 12.32557 5.32215 -0.013815 -0.011932 0.028874
12.59965 13.03469 6.60618 -0.002874 0.001452 -0.013767
0.19129 0.47412 6.54674 0.013359 0.003126 0.010416
0.68024 0.52631 5.12471 0.008240 -0.005101 0.005782
0.61480 1.15518 7.68495 0.016652 0.018443 -0.020355
13.31011 0.95649 8.83021 -0.001847 -0.003234 0.009490
12.13943 0.20404 8.80096 -0.012874 -0.005324 0.008230
11.77185 12.89717 7.70878 0.003180 0.009986 0.003264
11.44068 0.31548 10.09460 0.006753 -0.016509 -0.041021
0.04028 1.48082 10.24437 0.026056 0.002766 0.012939
11.90837 1.47674 12.25551 0.004275 -0.018846 -0.022573
10.55877 1.49587 12.65079 -0.028854 -0.005912 0.003224
10.19018 1.94361 0.37997 0.013922 0.016443 0.030450
11.16102 2.40574 1.27036 0.016902 -0.002026 -0.009820
12.50808 2.36079 0.89993 -0.021292 0.005528 0.013985
12.88241 1.88805 13.18349 -0.007494 0.008617 0.020954
9.76499 3.39841 3.03610 0.001640 0.000398 -0.001015
8.80377 4.03659 2.24474 0.006576 -0.011467 -0.003317
7.73920 4.71199 2.84797 -0.006931 0.005669 -0.038033
7.62340 4.75429 4.23504 0.016452 -0.014934 -0.005393
8.58032 4.09901 5.02268 0.005241 0.002663 0.032090
9.64013 3.42117 4.43338 -0.023174 0.006594 0.002705
5.39252 5.36964 5.41407 -0.005985 -0.011606 -0.001911
5.11600 6.50803 6.36418 -0.015986 0.007698 0.007321
6.22419 7.36377 6.35536 -0.016542 -0.004735 -0.001667
7.17083 6.87569 5.32990 0.009651 0.015724 0.020787
6.36825 8.44450 7.22246 -0.001394 -0.012398 -0.012287
5.29819 8.64956 8.08129 0.000070 -0.010260 -0.016929
4.14688 7.85985 8.04461 -0.000671 0.000853 -0.001064
4.02341 6.75638 7.19710 0.007573 -0.012347 -0.011736
3.14677 8.47708 8.96260 -0.002115 -0.007122 -0.005484
5.09771 9.74981 9.05259 0.003745 0.013331 0.016112
3.03788 10.76561 10.03929 0.007666 0.025970 0.012555
1.67341 10.92199 9.77169 0.004493 0.007505 0.006479
1.00576 12.09025 10.13071 0.006839 0.009805 0.004608
1.71272 13.16684 10.67485 0.018950 -0.011105 0.005058
3.04413 12.96775 11.05713 -0.004599 -0.007560 0.002650
3.69987 11.77123 10.76615 -0.023334 0.002663 -0.004083
1.52197 3.60489 10.05860 0.047642 0.005714 0.033832
0.11407 3.05521 10.24284 -0.035116 0.012085 0.059971
12.57859 3.59404 9.27253 -0.012710 0.003349 -0.010255
12.96666 4.29902 8.18399 0.001071 -0.005098 -0.011068
0.90208 4.50710 7.88088 -0.013654 -0.014058 0.002207
1.86981 4.14726 8.75376 0.017086 -0.011564 0.025403
11.08380 5.87532 7.98640 0.004575 0.009704 -0.005173
10.87182 6.99766 7.06584 0.002925 -0.013339 -0.008970
11.50757 6.70436 5.85002 -0.003323 -0.011413 0.014191
12.28858 5.45512 6.03577 -0.019102 0.024410 -0.006667
11.37823 7.52409 4.73136 -0.007795 0.003574 0.001895
10.62326 8.67354 4.94318 0.001458 -0.019040 0.031197
10.10694 9.01162 6.19594 -0.019232 0.001860 0.019584
10.18941 8.18210 7.30256 0.009985 -0.015485 -0.014255
9.32837 10.25858 6.06924 0.018647 -0.012475 -0.004703
10.08682 9.65354 3.96302 0.010489 0.002688 -0.021140
8.61199 11.68855 4.18216 0.001472 0.001325 0.017494
7.82435 11.58010 3.03269 -0.002375 0.002768 -0.007111
7.04380 12.65703 2.61108 0.011491 -0.024870 -0.008207
7.05282 0.37530 3.35232 -0.010738 0.041237 0.011319
7.88179 0.49594 4.47310 0.014186 0.017897 0.022506
8.66189 12.90113 4.88315 0.013337 -0.027638 0.016672
5.60043 1.73379 1.95539 -0.020259 0.024040 -0.025669
4.42057 2.47396 2.07668 -0.018439 0.007174 0.040663
3.75494 2.87717 0.92201 0.027053 -0.032113 0.016279
4.24856 2.53658 13.19808 0.015236 -0.007503 -0.031289
5.42726 1.79677 13.09989 -0.031672 0.010215 0.023662
6.12276 1.40214 0.70300 0.020291 -0.015528 0.057854
12.08636 6.85982 11.02945 0.001028 -0.022757 0.015278
3.38073 8.51385 1.87428 0.005527 -0.014888 -0.002218
6.19601 2.15619 8.90324 0.013667 0.006525 -0.003284
8.43015 7.46244 12.39622 -0.005882 -0.002281 -0.005688
13.38481 13.01748 4.43271 0.017046 0.006169 -0.017721
12.26661 1.05676 10.93962 0.000777 0.013358 -0.008166
6.70160 5.62709 4.90168 -0.012422 0.025914 0.013925
3.74390 9.64728 9.49701 -0.005193 -0.012188 -0.003769
12.04371 5.03261 7.38704 -0.030270 0.017132 0.024406
9.29846 10.56664 4.70570 -0.008250 0.014007 -0.008205
3.80016 11.12112 6.75313 -0.009982 -0.011493 0.012600
12.20517 4.84727 12.19400 0.002197 0.001999 0.004401
12.55179 8.95915 10.14486 -0.006494 0.006582 -0.008193
3.07122 6.27159 2.50328 -0.003078 0.007870 0.000555
3.33469 10.49549 0.61243 -0.002649 -0.015438 0.005531
12.29308 11.47779 12.73686 0.041270 0.036739 0.013229
7.71638 1.04132 10.30609 -0.007686 0.005392 0.000063
4.84469 3.84029 8.00243 0.008412 -0.005138 -0.005215
9.76723 5.76242 13.34161 -0.003932 0.007641 0.000060
6.54729 8.45185 11.38157 0.008029 0.006556 0.002314
10.91244 2.78980 2.58026 0.032071 -0.015252 -0.012367
11.92667 11.29770 5.07639 -0.002456 -0.002436 -0.009205
1.52161 1.25307 4.62872 -0.003549 -0.003099 -0.000374
10.32893 13.32519 10.34123 -0.002683 0.013875 0.014121
2.31307 3.65392 11.00842 -0.040267 -0.001195 -0.063591
1.21521 0.98433 10.89001 -0.010683 -0.007399 -0.003804
4.69535 4.41894 5.12681 -0.004832 0.001874 -0.006944
8.17350 7.43264 4.90367 -0.010678 -0.011437 -0.012818
2.01273 8.06814 9.18410 -0.007614 0.003127 0.009233
5.90483 10.59856 9.38316 -0.006425 -0.003104 0.002839
6.24249 1.45782 3.14899 0.004223 0.007501 0.014849
10.54030 5.67714 9.07222 0.015903 -0.004698 -0.037804
13.02434 4.88253 5.25143 0.003470 -0.011610 0.003032
8.77716 10.87968 6.97453 -0.011601 0.009694 0.011273
10.22723 9.66886 2.75480 -0.004760 -0.000592 0.008749
1.36933 9.89969 11.98466 0.001436 -0.007783 0.003439
1.04011 5.27509 0.51865 -0.003813 0.002264 -0.000386
5.22492 10.37703 2.44398 0.018246 0.004502 -0.034609
5.40141 11.63644 4.57526 0.021724 0.024047 0.000695
2.20647 9.25946 6.22389 -0.016311 0.001742 0.033474
2.04346 7.98946 4.09427 -0.025129 -0.023144 0.001916
6.51277 11.58766 6.74525 -0.004263 0.016235 0.009225
7.53340 0.09945 7.77530 0.010548 0.008509 0.005664
3.62202 1.73431 8.56449 0.004022 0.005717 0.001555
2.59517 13.16661 7.54051 0.013226 -0.000249 0.001728
5.43222 6.22357 9.68541 0.007907 -0.001676 0.005595
8.90695 3.30226 11.96580 -0.001842 -0.007370 0.001339
10.26424 7.72470 0.79331 0.001279 -0.003431 0.003008
12.01386 9.45303 0.89513 0.003492 -0.003027 0.003709
10.23186 11.47790 11.08012 0.005582 0.000945 -0.001458
8.49157 9.73715 10.94095 0.011814 0.005477 0.002041
1.27868 11.83925 0.15645 -0.012818 0.003800 -0.002629
1.82215 12.53019 2.47759 0.014084 0.000508 0.012065
11.08454 13.08278 3.26507 -0.026039 0.013072 0.028594
10.53971 12.29603 0.98912 -0.005902 -0.000727 -0.004404
1.48639 1.80803 7.65815 -0.013323 -0.011862 0.001618
10.90396 12.23633 7.73549 -0.012046 -0.005826 0.001017
9.79080 1.12787 11.97435 -0.017170 -0.017409 -0.031142
9.14050 1.91114 0.67087 0.003504 -0.005963 -0.002980
13.26826 2.67375 1.61751 -0.009706 0.001145 0.007938
0.46999 1.84204 12.93400 0.023940 -0.004833 -0.007022
8.92268 4.07267 1.16571 -0.005084 0.005650 -0.014914
7.01248 5.24074 2.22970 -0.006865 0.005384 -0.002181
8.50124 4.14689 6.11107 -0.000715 -0.002206 0.006164
10.39891 2.92225 5.03813 0.000249 0.002878 -0.002585
7.24153 9.09638 7.23208 -0.004681 0.000744 -0.000465
3.13097 6.13381 7.18371 0.011695 0.012372 -0.007463
1.09701 10.12341 9.31267 -0.006751 -0.013610 -0.003863
13.40629 12.11679 9.97328 0.006457 -0.001329 -0.001514
3.57585 0.29701 11.57404 -0.011467 -0.008161 -0.008306
4.74097 11.65024 11.05290 -0.005080 -0.000822 0.002836
13.27685 3.36184 11.25955 0.013477 -0.007487 -0.034948
11.52323 3.44056 9.49633 0.017755 0.003561 -0.006158
1.16395 4.98317 6.93610 0.000898 0.002117 -0.011817
2.92210 4.34920 8.55650 0.002259 -0.004651 -0.008712
11.80494 7.26809 3.76146 0.003880 -0.009461 -0.011866
9.74236 8.43194 8.26489 -0.003522 0.006547 0.004639
7.79723 10.64032 2.48292 0.000018 -0.014960 -0.011093
6.39561 12.54469 1.74452 -0.017782 -0.006893 -0.023510
7.87092 1.43383 5.02517 -0.003054 -0.006418 -0.007257
9.28213 12.99059 5.77279 0.002333 0.007240 -0.007356
4.05483 2.73753 3.07052 0.016977 -0.005411 -0.000565
2.84151 3.46591 1.01302 -0.014640 0.017950 0.013341
5.82325 1.50597 12.12880 0.012841 -0.009713 -0.067207
7.05589 0.84728 0.61260 -0.007178 0.000516 -0.013226
11.30965 6.60092 10.41227 -0.002327 0.000024 -0.001633
3.71294 2.85181 12.30506 -0.006028 -0.004074 -0.001048
-----------------------------------------------------------------------------------
total drift: -0.002801 -0.012563 0.025786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6378194914 eV
energy without entropy= -1428.6862276059 energy(sigma->0) = -1428.65395553
d Force = 0.3671417E-03[-0.112E-03, 0.847E-03] d Energy = 0.3797719E-03-0.126E-04
d Force = 0.1678138E+01[ 0.169E+01, 0.167E+01] d Ewald = 0.1678141E+01-0.316E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3279936E-03 (-0.3086508E-01)
number of electron 692.0000005 magnetization
augmentation part 29.5140559 magnetization
free energy = -0.142863814911E+04 energy without entropy= -0.142868646689E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4927653E-03 (-0.6322914E-03)
number of electron 692.0000005 magnetization
augmentation part 29.5141800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
0.9561
free energy = -0.142863864187E+04 energy without entropy= -0.142868691654E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4196808E-04 (-0.1530995E-04)
number of electron 692.0000005 magnetization
augmentation part 29.5141101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
0.9628 1.9869
free energy = -0.142863859990E+04 energy without entropy= -0.142868691219E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 113( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2593733E-05 (-0.8083906E-05)
number of electron 692.0000005 magnetization
augmentation part 29.5141101 magnetization
free energy = -0.142863859731E+04 energy without entropy= -0.142868681754E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1533 2 -55.2497 3 -55.2671 4 -57.1735 5 -55.1145
6 -55.3201 7 -55.3341 8 -55.2193 9 -57.2594 10 -57.2814
11 -55.3710 12 -54.4514 13 -54.3337 14 -55.8860 15 -54.3853
16 -54.5032 17 -55.6886 18 -54.2666 19 -54.3684 20 -55.4054
21 -54.4217 22 -54.2585 23 -57.4253 24 -55.5344 25 -55.5284
26 -57.4665 27 -55.4320 28 -55.5374 29 -55.5073 30 -55.3553
31 -57.4043 32 -57.4442 33 -55.3193 34 -54.1296 35 -54.0789
36 -55.4460 37 -53.8934 38 -54.1530 39 -55.5893 40 -54.1537
41 -54.3237 42 -55.2713 43 -54.2821 44 -54.1428 45 -57.3220
46 -55.3472 47 -55.4254 48 -57.3118 49 -55.2924 50 -55.4970
51 -55.2699 52 -55.2153 53 -56.9589 54 -57.5106 55 -55.3812
56 -54.2100 57 -54.3024 58 -55.7136 59 -54.1843 60 -54.2818
61 -55.9874 62 -54.3954 63 -54.5660 64 -55.4094 65 -54.6690
66 -54.5128 67 -57.2286 68 -55.3972 69 -55.3950 70 -57.2878
71 -55.2398 72 -55.3387 73 -55.3874 74 -55.3180 75 -57.3249
76 -57.1699 77 -55.3144 78 -54.1808 79 -54.2368 80 -55.7584
81 -54.1467 82 -54.1943 83 -56.4712 84 -55.0569 85 -55.0455
86 -56.0645 87 -55.1984 88 -54.6386 89 -57.8933 90 -55.6185
91 -55.6223 92 -57.7371 93 -55.4290 94 -55.4583 95 -55.4372
96 -55.4174 97 -57.3608 98 -57.3101 99 -55.4546 100 -54.5502
101 -54.4357 102 -55.8764 103 -54.3220 104 -54.5279 105 -55.4694
106 -53.7950 107 -53.8592 108 -53.6488 109 -53.9770 110 -54.0545
111 -70.2725 112 -70.6407 113 -70.9072 114 -70.8748 115 -70.7054
116 -70.5816 117 -70.6076 118 -70.6976 119 -71.2088 120 -70.8110
121 -77.2789 122 -75.8441 123 -75.8181 124 -75.9610 125 -76.0151
126 -76.8773 127 -76.1008 128 -76.1861 129 -76.1414 130 -76.1482
131 -77.3072 132 -76.0986 133 -75.9473 134 -75.5376 135 -75.7711
136 -77.1958 137 -75.8588 138 -76.0237 139 -76.0074 140 -75.8798
141 -77.1447 142 -76.7137 143 -76.4611 144 -76.0761 145 -76.0006
146 -37.9628 147 -38.1319 148 -37.6417 149 -37.6520 150 -37.7746
151 -37.7889 152 -37.4790 153 -37.5255 154 -37.7637 155 -37.6604
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3837.09888 107.19849 -2819.28455 -143.58010 2268.45404 1178.04515
Hartree 6013.35349 9690.12672 6605.88876 -286.73157 1161.68542 240.44364
E(xc) -2772.91902 -2774.64978 -2771.93906 1.08358 5.78308 5.01268
Local -10811.67103-18521.06749-12467.92010 459.08702 -3358.56996 -1336.13788
n-local -1259.70631 -1258.93847 -1258.65177 -8.32106 0.22477 -5.33524
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Kinetic 11615.25649 11706.54564 11657.51479 -19.18224 -80.91491 -77.69382
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8733409 -15.6250298 -17.7394944 1.9620758 -1.0674106 4.5042164
in kB -12.9610778 -10.1903967 -11.5694170 1.2796347 -0.6961483 2.9375785
external PRESSURE = -11.5736305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.385E+02 -.232E+02 0.362E+01 -.425E+02 0.265E+02 -.630E+01 0.402E+01 -.339E+01 0.269E+01 -.640E-04 -.379E-03 -.128E-03
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0.648E+02 0.182E+02 0.125E+02 -.690E+02 -.203E+02 -.163E+02 0.420E+01 0.215E+01 0.376E+01 -.129E-02 0.192E-03 -.492E-03
0.651E+02 0.125E+02 -.876E+01 -.707E+02 -.127E+02 0.103E+02 0.557E+01 0.202E+00 -.153E+01 -.178E-02 0.160E-03 0.458E-03
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0.123E+02 -.744E+01 0.425E+02 -.116E+02 0.774E+01 -.484E+02 -.698E+00 -.293E+00 0.589E+01 -.125E-02 -.255E-03 0.360E-03
0.488E+02 -.344E+02 0.475E+02 -.527E+02 0.372E+02 -.508E+02 0.390E+01 -.279E+01 0.329E+01 -.681E-03 -.104E-02 0.419E-03
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0.377E+02 0.219E+02 0.620E+02 -.412E+02 -.225E+02 -.667E+02 0.350E+01 0.616E+00 0.467E+01 -.522E-03 0.174E-02 0.914E-03
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0.549E+02 0.335E+01 0.316E+02 -.604E+02 -.523E+01 -.359E+02 0.552E+01 0.188E+01 0.436E+01 0.110E-03 -.351E-03 -.396E-03
0.106E+02 -.182E+02 0.163E+02 -.136E+02 0.200E+02 -.211E+02 0.300E+01 -.177E+01 0.484E+01 0.136E-02 -.823E-03 0.137E-02
-----------------------------------------------------------------------------------------------
0.115E+02 0.385E+01 0.595E+02 0.515E-13 -.821E-12 -.242E-12 -.114E+02 -.384E+01 -.594E+02 -.669E-01 -.169E-01 -.643E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62313 5.97253 11.95333 -0.002204 0.002135 -0.000299
0.30828 6.68013 12.56083 0.003085 -0.000981 0.001616
0.39953 7.95017 11.97219 0.007177 -0.011401 0.004805
12.79541 8.05676 10.93426 0.013011 0.005236 0.000220
1.32254 8.89636 12.40393 -0.002386 0.004511 0.001379
2.12580 8.49061 13.46381 -0.003787 -0.010919 -0.002508
2.04286 7.21368 0.50020 0.000036 0.013695 -0.000398
1.13921 6.25659 0.05479 0.003066 0.002262 0.000984
2.88028 7.19473 1.72641 -0.001531 0.000589 0.008810
3.01676 9.32672 0.76605 -0.001239 0.006441 -0.000876
3.64273 9.09893 3.14445 0.005345 0.006115 -0.012452
4.58662 10.11449 3.28394 0.004822 -0.013579 -0.010869
4.68310 10.82553 4.48078 -0.024949 -0.007110 0.020958
3.82740 10.49961 5.53107 -0.007975 -0.011829 -0.001652
2.88556 9.47073 5.39882 0.011635 0.017601 -0.005504
2.79290 8.77155 4.21000 0.010665 0.011724 -0.010373
4.48194 12.29332 7.05791 0.001006 0.012552 0.004169
5.87012 12.39309 7.09511 0.002899 -0.012048 -0.004944
6.45037 0.04590 7.68136 0.004378 -0.004690 -0.014207
5.63868 1.05015 8.20994 -0.007719 -0.015879 0.012354
4.24659 0.95707 8.13052 -0.013890 0.001301 -0.001627
3.67307 13.31092 7.55063 -0.009645 0.005434 0.001058
7.16359 2.06350 9.93818 0.002420 0.009622 0.016924
7.29393 3.43872 10.49407 0.002617 -0.007245 0.004883
6.36053 4.25973 9.85324 0.009710 0.005635 0.015224
5.68264 3.46165 8.81023 -0.005274 0.009723 0.008643
6.17307 5.59842 10.18194 0.004653 0.005409 -0.005597
7.03782 6.07991 11.15661 -0.005435 -0.002340 -0.006442
7.99461 5.26789 11.77101 -0.007354 0.010439 -0.010752
8.14509 3.91555 11.48511 -0.003550 0.015362 0.000209
8.85312 6.12417 12.61811 -0.001714 -0.008139 -0.002501
7.24294 7.47657 11.62134 0.001744 0.005301 0.009473
9.29243 8.57925 12.59835 0.010988 0.003541 -0.016862
10.26741 8.52612 0.06202 -0.000428 -0.001420 0.013888
11.26163 9.49386 0.10975 -0.000989 -0.009625 0.017666
11.26236 10.53831 12.72776 0.001834 0.007433 -0.013765
10.25580 10.63604 11.76806 -0.006804 0.005232 -0.012029
9.27298 9.65503 11.69608 -0.006918 -0.010114 0.000480
12.60950 11.97643 0.45636 0.001307 -0.000263 -0.003458
0.47560 12.10352 0.84376 -0.009261 -0.015383 -0.018394
0.78332 12.50037 2.15054 0.010169 0.000383 0.000454
13.21665 12.80349 3.03288 -0.005718 0.017744 0.007044
11.88689 12.78683 2.59026 0.004443 -0.009529 -0.002458
11.57727 12.35938 1.31574 0.017144 -0.007186 -0.032405
12.54362 12.32550 5.32200 -0.008683 -0.008573 0.021501
12.59953 13.03448 6.60596 0.000536 0.007243 -0.007178
0.19147 0.47385 6.54685 0.007061 -0.004082 -0.000163
0.68051 0.52600 5.12474 0.007260 -0.005023 0.005844
0.61499 1.15478 7.68493 0.005764 0.014109 -0.010113
13.30992 0.95620 8.83015 -0.002100 -0.004842 0.004961
12.13892 0.20392 8.80080 -0.000850 -0.000641 0.003200
11.77153 12.89713 7.70854 0.000946 0.005895 -0.001302
11.44020 0.31565 10.09415 0.005119 -0.015008 -0.031319
0.04023 1.48045 10.24432 0.019629 0.008087 0.013045
11.90812 1.47686 12.25517 -0.003676 -0.018714 -0.013247
10.55838 1.49609 12.65076 -0.018974 -0.006173 -0.001193
10.19002 1.94393 0.38003 0.007040 0.009722 0.018937
11.16082 2.40574 1.27012 0.016631 0.004653 0.002346
12.50775 2.36076 0.89990 -0.014259 0.003521 0.009657
12.88205 1.88803 13.18350 0.000361 0.005398 0.011401
9.76454 3.39863 3.03580 0.009841 -0.004488 -0.003748
8.80343 4.03641 2.24438 0.001489 -0.006674 -0.011919
7.73865 4.71179 2.84723 -0.003288 0.002913 -0.027012
7.62282 4.75413 4.23436 0.011627 -0.007784 -0.000769
8.57984 4.09927 5.02234 0.000134 0.005301 0.025364
9.63962 3.42163 4.43295 -0.011213 -0.001057 0.013278
5.39162 5.36954 5.41332 -0.005518 -0.006655 0.003122
5.11512 6.50797 6.36356 -0.007395 0.003902 0.001834
6.22338 7.36364 6.35475 -0.013717 -0.005340 -0.001687
7.17021 6.87556 5.32938 0.001868 0.014085 0.025761
6.36757 8.44425 7.22189 0.004585 -0.011970 -0.014343
5.29769 8.64927 8.08070 -0.008354 -0.006214 -0.007026
4.14635 7.85953 8.04425 0.002153 -0.000153 -0.003830
4.02283 6.75609 7.19652 0.001684 -0.006098 -0.002702
3.14628 8.47664 8.96234 -0.002908 -0.008335 -0.006320
5.09709 9.74963 9.05215 0.004590 0.008911 0.013359
3.03735 10.76530 10.03916 0.005762 0.015932 0.007079
1.67287 10.92157 9.77157 -0.000133 0.008027 0.004296
1.00519 12.08986 10.13066 0.008400 0.006314 0.003604
1.71229 13.16628 10.67488 0.015653 -0.006550 0.005232
3.04364 12.96723 11.05710 -0.003381 -0.006380 0.003345
3.69926 11.77069 10.76601 -0.010876 0.007304 0.001396
1.52285 3.60406 10.05798 0.004363 0.002498 0.004764
0.11430 3.05496 10.24320 -0.023615 0.005836 0.026099
12.57862 3.59388 9.27279 -0.005066 0.003863 -0.007788
12.96635 4.29857 8.18395 0.009451 -0.002975 -0.010701
0.90206 4.50626 7.88027 -0.021996 -0.013230 0.006715
1.86999 4.14623 8.75291 0.018559 -0.006763 0.018992
11.08380 5.87511 7.98671 0.003252 0.016743 -0.009963
10.87172 6.99760 7.06623 0.003795 -0.015722 -0.010921
11.50722 6.70416 5.85034 -0.003131 -0.005318 0.006986
12.28800 5.45504 6.03589 -0.008108 0.012384 -0.012867
11.37785 7.52390 4.73147 -0.002919 -0.004951 0.004005
10.62308 8.67322 4.94348 -0.004980 -0.008708 0.026701
10.10669 9.01145 6.19627 -0.015255 -0.001359 0.014760
10.18934 8.18201 7.30286 0.005710 -0.013201 -0.007174
9.32835 10.25838 6.06962 0.014842 -0.006899 -0.004211
10.08651 9.65342 3.96320 0.012213 -0.000392 -0.011093
8.61207 11.68847 4.18269 -0.000466 -0.001908 0.011319
7.82451 11.58001 3.03310 -0.003094 0.003285 -0.008549
7.04424 12.65694 2.61127 0.005675 -0.016429 -0.009398
7.05331 0.37562 3.35251 -0.007145 0.029117 0.006307
7.88232 0.49606 4.47337 0.014866 0.009107 0.020719
8.66220 12.90083 4.88360 0.003672 -0.012195 0.010908
5.60069 1.73413 1.95535 -0.007940 0.015101 -0.007674
4.42109 2.47438 2.07742 -0.018477 0.007059 0.028779
3.75521 2.87714 0.92290 0.007480 -0.021274 0.011784
4.24779 2.53618 13.19848 0.012975 -0.004037 -0.018539
5.42620 1.79643 13.10029 -0.009184 -0.003406 0.009472
6.12262 1.40187 0.70329 0.005439 -0.005978 0.035875
12.08663 6.85913 11.02997 0.002130 -0.006539 0.007322
3.38050 8.51416 1.87484 0.008082 -0.011762 -0.004222
6.19635 2.15653 8.90359 0.011654 0.006232 -0.004354
8.43064 7.46310 12.39591 -0.002925 -0.002439 -0.003460
13.38508 13.01740 4.43248 0.012532 0.005456 -0.003155
12.26625 1.05677 10.93932 0.001667 0.012653 -0.007201
6.70070 5.62717 4.90105 -0.003208 0.015135 0.006661
3.74330 9.64678 9.49676 -0.000974 -0.004420 -0.001181
12.04328 5.03255 7.38736 -0.018391 0.009434 0.016149
9.29833 10.56653 4.70603 -0.005692 0.009266 -0.003909
3.80029 11.12158 6.75344 -0.010820 -0.010947 0.014019
12.20567 4.84694 12.19448 -0.000942 -0.000074 0.003667
12.55202 8.95865 10.14503 -0.005909 -0.002773 -0.001127
3.07086 6.27206 2.50418 -0.001363 0.006639 -0.001206
3.33516 10.49538 0.61225 -0.000517 -0.005191 0.005075
12.29426 11.47798 12.73664 0.036100 0.032580 0.006108
7.71534 1.04144 10.30760 -0.000666 0.000154 -0.000891
4.84578 3.84071 8.00188 0.003823 -0.005300 -0.004656
9.76728 5.76304 13.34205 -0.002920 0.005660 -0.000386
6.54816 8.45252 11.38062 0.005097 0.005579 0.004219
10.91226 2.79012 2.57997 0.028580 -0.014318 -0.007697
11.92648 11.29782 5.07591 -0.003656 -0.005656 -0.007849
1.52200 1.25268 4.62888 -0.003356 -0.000765 -0.000932
10.32829 13.32576 10.34090 -0.001591 0.011888 0.013801
2.31384 3.65263 11.00690 -0.008136 0.004730 -0.023006
1.21466 0.98377 10.89019 -0.004045 -0.009771 -0.003209
4.69442 4.41886 5.12622 -0.001964 -0.000234 -0.006807
8.17305 7.43233 4.90356 -0.004812 -0.008672 -0.014533
2.01224 8.06760 9.18379 -0.006822 0.004292 0.010547
5.90410 10.59853 9.38252 -0.005815 -0.004491 0.005022
6.24333 1.45806 3.14887 -0.000835 0.011791 0.013567
10.54054 5.67692 9.07250 0.009083 -0.004881 -0.027254
13.02364 4.88208 5.25138 -0.005598 -0.001883 0.013952
8.77731 10.87960 6.97503 -0.010081 0.007116 0.006555
10.22681 9.66880 2.75506 -0.002141 -0.000872 0.001696
1.36958 9.89937 11.98457 0.001204 -0.005786 0.002484
1.04016 5.27522 0.51977 -0.004138 0.002479 -0.001411
5.22507 10.37733 2.44437 0.014202 0.002829 -0.028905
5.40178 11.63672 4.57553 0.013213 0.015197 0.001134
2.20599 9.26057 6.22426 -0.009524 0.003224 0.025823
2.04279 7.99042 4.09463 -0.015610 -0.013687 0.003409
6.51288 11.58796 6.74557 -0.000977 0.011907 0.007114
7.53370 0.09953 7.77573 0.007446 0.009031 0.005411
3.62236 1.73462 8.56499 0.005083 0.004188 0.000404
2.59539 13.16700 7.54086 0.013372 0.000214 0.001705
5.43354 6.22428 9.68435 0.006894 -0.001529 0.005316
8.90641 3.30248 11.96699 -0.002859 -0.005509 0.000615
10.26416 7.72577 0.79358 -0.000109 -0.007827 0.005639
12.01397 9.45386 0.89550 0.006458 -0.003468 0.007031
10.23371 11.47775 11.07912 0.004369 0.005693 -0.005240
8.49317 9.73731 10.93985 0.006316 0.004702 -0.001781
1.27977 11.83913 0.15673 -0.014180 0.003871 -0.003296
1.82284 12.53006 2.47768 0.008003 0.000228 0.010072
11.08494 13.08313 3.26450 -0.019568 0.009552 0.020801
10.54047 12.29648 0.98842 0.001299 -0.000823 -0.003086
1.48652 1.80736 7.65832 -0.007969 -0.007659 0.001276
10.90346 12.23629 7.73493 -0.008987 -0.003143 0.001501
9.79040 1.12820 11.97429 -0.017997 -0.017594 -0.030749
9.14026 1.91155 0.67059 0.003881 -0.005849 -0.001053
13.26820 2.67350 1.61726 -0.010961 0.001715 0.009390
0.46985 1.84178 12.93396 0.016375 -0.004062 -0.004554
8.92234 4.07246 1.16530 -0.004477 0.005204 -0.013896
7.01192 5.24022 2.22899 -0.010019 0.008220 -0.005544
8.50076 4.14733 6.11063 -0.000863 -0.002180 0.008377
10.39879 2.92293 5.03784 -0.005724 0.006329 -0.007304
7.24089 9.09608 7.23147 -0.004700 0.000476 -0.000460
3.13030 6.13373 7.18342 0.010466 0.010196 -0.008348
1.09630 10.12300 9.31244 -0.003471 -0.010947 -0.002004
13.40570 12.11644 9.97322 0.007292 -0.000992 -0.001320
3.57542 0.29654 11.57399 -0.012388 -0.009985 -0.009369
4.74056 11.64979 11.05279 -0.011336 -0.000708 0.000725
13.27791 3.36151 11.25928 0.006420 -0.001396 -0.014093
11.52353 3.44057 9.49707 0.011325 0.003537 -0.005406
1.16362 4.98226 6.93535 0.001149 0.001719 -0.011133
2.92231 4.34780 8.55504 0.000313 -0.004153 -0.008200
11.80452 7.26766 3.76147 0.001842 -0.007871 -0.007811
9.74216 8.43205 8.26525 -0.001065 0.004806 0.000749
7.79731 10.64014 2.48345 0.000084 -0.014593 -0.011007
6.39587 12.54473 1.74457 -0.013121 -0.006916 -0.017939
7.87146 1.43392 5.02532 -0.002085 -0.004566 -0.005016
9.28215 12.99038 5.77314 0.007003 0.007049 -0.001397
4.05591 2.73826 3.07108 0.014130 -0.003683 0.007680
2.84155 3.46615 1.01418 -0.005225 0.011899 0.012907
5.82186 1.50496 12.12872 0.007717 -0.005275 -0.053254
7.05542 0.84706 0.61212 -0.000629 -0.003388 -0.011993
11.31025 6.60018 10.41251 -0.005532 -0.001412 -0.003130
3.71167 2.85121 12.30579 -0.007020 -0.003431 -0.003059
-----------------------------------------------------------------------------------
total drift: 0.001487 -0.007723 0.047427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6385973087 eV
energy without entropy= -1428.6868175445 energy(sigma->0) = -1428.65467072
d Force = 0.7321803E-03[ 0.510E-03, 0.955E-03] d Energy = 0.7778173E-03-0.456E-04
d Force =-0.7290615E+00[-0.728E+00,-0.730E+00] d Ewald =-0.7290620E+00 0.498E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000778 1 .order -0.000732 -0.000955 -0.000510
(g-gl).g = 0.363E-02 g.g = 0.600E-02 gl.gl = 0.536E-02
g(Force) = 0.600E-02 g(Stress)= 0.000E+00 ortho = 0.384E-03
gamma = 0.67750
trial = 0.15244
opt step = 0.24101 (harmonic = 0.32724) maximal distance =0.00292173
next E = -1428.638754 (d E = -0.00093)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1382995E-03 (-0.1048182E-01)
number of electron 692.0000005 magnetization
augmentation part 29.5143102 magnetization
free energy = -0.142863873820E+04 energy without entropy= -0.142868695488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1736689E-03 (-0.2173864E-03)
number of electron 692.0000005 magnetization
augmentation part 29.5143601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9716
0.9716
free energy = -0.142863891187E+04 energy without entropy= -0.142868707417E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 3) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1222028E-04 (-0.5074426E-05)
number of electron 692.0000005 magnetization
augmentation part 29.5143270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
0.9395 2.0330
free energy = -0.142863889965E+04 energy without entropy= -0.142868708550E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 114( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.7025810E-06 (-0.2960409E-05)
number of electron 692.0000005 magnetization
augmentation part 29.5143270 magnetization
free energy = -0.142863890035E+04 energy without entropy= -0.142868701279E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1532 2 -55.2497 3 -55.2671 4 -57.1736 5 -55.1146
6 -55.3203 7 -55.3342 8 -55.2194 9 -57.2596 10 -57.2821
11 -55.3716 12 -54.4518 13 -54.3341 14 -55.8862 15 -54.3858
16 -54.5036 17 -55.6889 18 -54.2668 19 -54.3686 20 -55.4053
21 -54.4219 22 -54.2586 23 -57.4254 24 -55.5344 25 -55.5283
26 -57.4663 27 -55.4318 28 -55.5373 29 -55.5071 30 -55.3552
31 -57.4042 32 -57.4438 33 -55.3190 34 -54.1295 35 -54.0788
36 -55.4455 37 -53.8935 38 -54.1530 39 -55.5887 40 -54.1531
41 -54.3233 42 -55.2705 43 -54.2816 44 -54.1419 45 -57.3221
46 -55.3474 47 -55.4256 48 -57.3115 49 -55.2923 50 -55.4973
51 -55.2702 52 -55.2157 53 -56.9589 54 -57.5103 55 -55.3806
56 -54.2096 57 -54.3018 58 -55.7129 59 -54.1838 60 -54.2813
61 -55.9868 62 -54.3953 63 -54.5660 64 -55.4095 65 -54.6688
66 -54.5126 67 -57.2288 68 -55.3970 69 -55.3947 70 -57.2876
71 -55.2395 72 -55.3386 73 -55.3873 74 -55.3179 75 -57.3252
76 -57.1699 77 -55.3152 78 -54.1817 79 -54.2376 80 -55.7590
81 -54.1474 82 -54.1949 83 -56.4719 84 -55.0560 85 -55.0452
86 -56.0648 87 -55.1987 88 -54.6387 89 -57.8934 90 -55.6185
91 -55.6224 92 -57.7370 93 -55.4291 94 -55.4583 95 -55.4374
96 -55.4175 97 -57.3607 98 -57.3099 99 -55.4538 100 -54.5494
101 -54.4351 102 -55.8760 103 -54.3213 104 -54.5271 105 -55.4695
106 -53.7949 107 -53.8593 108 -53.6488 109 -53.9770 110 -54.0541
111 -70.2732 112 -70.6410 113 -70.9066 114 -70.8737 115 -70.7051
116 -70.5811 117 -70.6075 118 -70.6978 119 -71.2092 120 -70.8109
121 -77.2791 122 -75.8432 123 -75.8180 124 -75.9611 125 -76.0164
126 -76.8774 127 -76.1009 128 -76.1860 129 -76.1416 130 -76.1480
131 -77.3054 132 -76.0990 133 -75.9469 134 -75.5376 135 -75.7732
136 -77.1959 137 -75.8594 138 -76.0235 139 -76.0077 140 -75.8798
141 -77.1442 142 -76.7137 143 -76.4608 144 -76.0760 145 -76.0006
146 -37.9635 147 -38.1318 148 -37.6409 149 -37.6502 150 -37.7734
151 -37.7870 152 -37.4801 153 -37.5250 154 -37.7635 155 -37.6608
156 -38.4058 157 -38.2209 158 -37.2869 159 -37.4164 160 -36.9845
161 -37.2964 162 -37.3376 163 -37.4372 164 -37.5894 165 -37.4532
166 -38.3009 167 -38.1320 168 -37.2511 169 -37.7302 170 -37.4179
171 -37.4497 172 -37.6421 173 -37.7327 174 -38.0347 175 -37.8616
176 -38.1831 177 -38.2629 178 -37.2779 179 -37.6851 180 -37.3787
181 -37.2034 182 -37.8977 183 -38.1199 184 -38.2027 185 -37.7543
186 -38.3415 187 -38.3740 188 -37.7132 189 -37.7568 190 -37.6046
191 -37.8210 192 -36.8859 193 -37.0619 194 -37.3304 195 -37.5840
196 -39.8433 197 -36.8028
E-fermi : -0.3990 XC(G=0): -7.3456 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0007 2.00000
2 -22.6822 2.00000
3 -22.6799 2.00000
4 -22.6243 2.00000
5 -22.6167 2.00000
6 -22.5708 2.00000
7 -22.5695 2.00000
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98 -11.4585 2.00000
99 -11.3289 2.00000
100 -11.2085 2.00000
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104 -10.9956 2.00000
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106 -10.9014 2.00000
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110 -10.5744 2.00000
111 -10.5521 2.00000
112 -10.5326 2.00000
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114 -10.3806 2.00000
115 -10.3437 2.00000
116 -10.2724 2.00000
117 -10.2662 2.00000
118 -10.2096 2.00000
119 -10.1849 2.00000
120 -10.1124 2.00000
121 -10.0567 2.00000
122 -10.0072 2.00000
123 -9.9206 2.00000
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125 -9.7145 2.00000
126 -9.5799 2.00000
127 -9.4783 2.00000
128 -9.4181 2.00000
129 -9.3324 2.00000
130 -9.2223 2.00000
131 -9.1756 2.00000
132 -9.1207 2.00000
133 -9.1071 2.00000
134 -9.0461 2.00000
135 -8.9520 2.00000
136 -8.8647 2.00000
137 -8.8202 2.00000
138 -8.8012 2.00000
139 -8.7914 2.00000
140 -8.7137 2.00000
141 -8.7053 2.00000
142 -8.4682 2.00000
143 -8.4023 2.00000
144 -8.3580 2.00000
145 -8.2874 2.00000
146 -8.1464 2.00000
147 -8.1094 2.00000
148 -8.0751 2.00000
149 -8.0174 2.00000
150 -7.9024 2.00000
151 -7.8696 2.00000
152 -7.8512 2.00000
153 -7.8020 2.00000
154 -7.7835 2.00000
155 -7.7149 2.00000
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157 -7.6301 2.00000
158 -7.5776 2.00000
159 -7.5352 2.00000
160 -7.4287 2.00000
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162 -7.3455 2.00000
163 -7.3021 2.00000
164 -7.2177 2.00000
165 -7.1924 2.00000
166 -7.1572 2.00000
167 -7.1455 2.00000
168 -7.1220 2.00000
169 -7.1188 2.00000
170 -7.1047 2.00000
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174 -7.0021 2.00000
175 -6.9637 2.00000
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178 -6.8916 2.00000
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180 -6.8252 2.00000
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183 -6.7500 2.00000
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185 -6.6910 2.00000
186 -6.6834 2.00000
187 -6.6636 2.00000
188 -6.6350 2.00000
189 -6.5891 2.00000
190 -6.5678 2.00000
191 -6.5222 2.00000
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194 -6.4410 2.00000
195 -6.3979 2.00000
196 -6.3883 2.00000
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198 -6.3616 2.00000
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200 -6.2963 2.00000
201 -6.2727 2.00000
202 -6.2273 2.00000
203 -6.1947 2.00000
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206 -6.1240 2.00000
207 -6.1101 2.00000
208 -6.1050 2.00000
209 -6.0545 2.00000
210 -6.0250 2.00000
211 -6.0048 2.00000
212 -5.9969 2.00000
213 -5.9550 2.00000
214 -5.9442 2.00000
215 -5.9202 2.00000
216 -5.9111 2.00000
217 -5.8926 2.00000
218 -5.8703 2.00000
219 -5.8543 2.00000
220 -5.8307 2.00000
221 -5.7995 2.00000
222 -5.7724 2.00000
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224 -5.7146 2.00000
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230 -5.5496 2.00000
231 -5.5345 2.00000
232 -5.5173 2.00000
233 -5.5157 2.00000
234 -5.4609 2.00000
235 -5.4507 2.00000
236 -5.4012 2.00000
237 -5.3816 2.00000
238 -5.3602 2.00000
239 -5.3279 2.00000
240 -5.3076 2.00000
241 -5.2864 2.00000
242 -5.2605 2.00000
243 -5.2388 2.00000
244 -5.2012 2.00000
245 -5.1907 2.00000
246 -5.1721 2.00000
247 -5.1202 2.00000
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250 -5.0838 2.00000
251 -5.0577 2.00000
252 -5.0126 2.00000
253 -4.9794 2.00000
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255 -4.9448 2.00000
256 -4.9199 2.00000
257 -4.8553 2.00000
258 -4.8424 2.00000
259 -4.8169 2.00000
260 -4.7851 2.00000
261 -4.7704 2.00000
262 -4.7415 2.00000
263 -4.6956 2.00000
264 -4.6479 2.00000
265 -4.6321 2.00000
266 -4.5651 2.00000
267 -4.4925 2.00000
268 -4.3965 2.00000
269 -4.3422 2.00000
270 -4.3203 2.00000
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272 -4.1541 2.00000
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274 -4.1153 2.00000
275 -4.0789 2.00000
276 -3.9941 2.00000
277 -3.9915 2.00000
278 -3.8651 2.00000
279 -3.8079 2.00000
280 -3.7042 2.00000
281 -3.6039 2.00000
282 -3.5602 2.00000
283 -3.4613 2.00000
284 -3.4513 2.00000
285 -3.4175 2.00000
286 -3.4096 2.00000
287 -3.2642 2.00000
288 -3.1431 2.00000
289 -3.0517 2.00000
290 -2.9838 2.00000
291 -2.9380 2.00000
292 -2.9140 2.00000
293 -2.8708 2.00000
294 -2.8666 2.00000
295 -2.8489 2.00000
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298 -2.7541 2.00000
299 -2.7450 2.00000
300 -2.6856 2.00000
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305 -2.5141 2.00000
306 -2.4940 2.00000
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310 -2.3753 2.00000
311 -2.3589 2.00000
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313 -2.3106 2.00000
314 -2.2891 2.00000
315 -2.2415 2.00000
316 -2.2242 2.00000
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342 -0.9012 2.00221
343 -0.7314 2.04046
344 -0.6428 2.07090
345 -0.5560 1.97224
346 -0.5375 1.91419
347 0.4766 -0.00000
348 0.5927 -0.00000
349 0.7855 -0.00000
350 0.8420 -0.00000
351 1.0196 -0.00000
352 1.1413 -0.00000
353 1.5954 -0.00000
354 1.6312 -0.00000
355 1.7732 -0.00000
356 1.7952 -0.00000
357 1.8377 -0.00000
358 1.9107 -0.00000
359 1.9218 -0.00000
360 2.1127 -0.00000
361 2.1739 -0.00000
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380 3.7797 -0.00000
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382 3.9950 -0.00000
383 4.0679 -0.00000
384 4.1675 -0.00000
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394 4.8304 -0.00000
395 4.8673 -0.00000
396 4.9406 0.00000
397 4.9591 0.00000
398 4.9838 0.00000
399 5.0062 0.00000
400 5.0268 0.00000
401 5.0402 0.00000
402 5.0934 0.00000
403 5.1060 0.00000
404 5.1352 0.00000
405 5.2167 0.00000
406 5.2484 0.00000
407 5.3696 0.00000
408 5.4079 0.00000
409 5.4612 0.00000
410 5.5310 0.00000
411 5.6051 0.00000
412 5.6724 0.00000
413 5.7042 0.00000
414 5.8016 0.00000
415 5.8756 0.00000
416 5.9398 0.00000
417 5.9916 0.00000
418 6.0819 0.00000
419 6.1384 0.00000
420 6.1796 0.00000
421 6.2202 0.00000
422 6.2831 0.00000
423 6.3297 0.00000
424 6.3579 0.00000
425 6.3679 0.00000
426 6.4323 0.00000
427 6.5107 0.00000
428 6.5659 0.00000
429 6.5848 0.00000
430 6.6800 0.00000
431 6.7043 0.00000
432 6.7187 0.00000
433 6.7298 0.00000
434 6.7892 0.00000
435 6.7959 0.00000
436 6.8527 0.00000
437 6.8785 0.00000
438 6.9233 0.00000
439 6.9467 0.00000
440 6.9924 0.00000
441 7.0007 0.00000
442 7.0252 0.00000
443 7.0798 0.00000
444 7.1366 0.00000
445 7.1475 0.00000
446 7.1837 0.00000
447 7.1925 0.00000
448 7.2278 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.452 -0.036 -0.309 -0.106 -0.004 -0.069
-4.359 2.233 0.286 0.055 0.237 0.067 0.003 0.045
-0.452 0.286 1.889 -0.197 0.246 0.204 -0.039 0.035
-0.036 0.055 -0.197 1.403 0.211 -0.039 0.119 0.028
-0.309 0.237 0.246 0.211 1.520 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.028 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3838.05484 106.75062 -2817.45788 -143.40681 2268.32936 1178.72913
Hartree 6012.95162 9689.93157 6606.88552 -286.61191 1161.57590 240.80264
E(xc) -2772.92431 -2774.65432 -2771.93820 1.08408 5.78289 5.01412
Local -10810.38325-18520.44467-12470.63013 458.77797 -3358.33284 -1337.12632
n-local -1259.70457 -1258.94232 -1258.66454 -8.32602 0.22705 -5.33911
augment 137.09867 139.34615 140.83802 -0.39308 2.27042 0.16839
Kinetic 11615.32150 11706.59003 11657.45027 -19.17473 -80.90931 -77.73308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8807968 -15.6085723 -17.7025551 1.9494929 -1.0565220 4.5157887
in kB -12.9659404 -10.1796634 -11.5453257 1.2714283 -0.6890469 2.9451258
external PRESSURE = -11.5636432 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.115E+02 0.385E+01 0.595E+02 0.201E-12 0.175E-11 0.182E-11 -.114E+02 -.384E+01 -.594E+02 -.422E-01 -.139E-01 -.391E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62325 5.97239 11.95356 0.001622 -0.002806 0.005899
0.30842 6.67997 12.56121 -0.000271 0.002699 -0.003219
0.39972 7.95004 11.97242 0.002471 -0.016340 0.002820
12.79556 8.05645 10.93445 0.012670 0.009212 -0.002399
1.32262 8.89625 12.40396 0.001670 0.004161 0.005281
2.12588 8.49054 13.46394 -0.002989 -0.007995 -0.002497
2.04288 7.21373 0.50052 0.000684 0.014106 0.000026
1.13922 6.25657 0.05519 0.004614 0.001132 0.003468
2.88022 7.19494 1.72682 -0.002934 0.000226 0.008660
3.01691 9.32681 0.76614 -0.004931 -0.001944 -0.000961
3.64264 9.09926 3.14469 0.004694 0.004725 -0.013969
4.58658 10.11464 3.28421 0.009129 -0.009986 -0.013046
4.68303 10.82562 4.48112 -0.013810 0.000380 0.013064
3.82742 10.49985 5.53126 -0.007525 -0.007565 0.004789
2.88555 9.47125 5.39897 0.002074 0.013290 0.001703
2.79283 8.77214 4.21024 0.001572 0.001812 -0.012575
4.48206 12.29356 7.05814 0.001006 0.012054 0.003273
5.87026 12.39321 7.09524 -0.000478 -0.007503 -0.002043
6.45048 0.04602 7.68159 0.006426 -0.004886 -0.014608
5.63881 1.05032 8.21015 -0.005113 -0.016965 0.012658
4.24675 0.95720 8.13073 -0.014463 0.007481 0.001303
3.67318 13.31122 7.55085 -0.009707 -0.000763 -0.001152
7.16348 2.06366 9.93875 -0.001103 0.011328 0.014477
7.29391 3.43890 10.49439 0.005221 -0.003814 0.008760
6.36086 4.26010 9.85327 0.008597 -0.002721 0.009747
5.68302 3.46190 8.81013 -0.002564 0.009785 0.011087
6.17355 5.59874 10.18160 0.006193 0.010227 -0.002604
7.03820 6.08023 11.15643 -0.008189 0.001222 -0.008260
7.99466 5.26819 11.77114 -0.004829 0.010735 -0.007643
8.14497 3.91582 11.48559 -0.004931 0.010533 -0.002740
8.85326 6.12448 12.61825 -0.003472 -0.005671 -0.004284
7.24335 7.47694 11.62100 0.003440 0.005022 0.009662
9.29289 8.57970 12.59808 0.006787 -0.005161 -0.014726
10.26755 8.52652 0.06205 0.003246 0.004480 0.012012
11.26191 9.49419 0.10987 -0.006200 -0.008758 0.012237
11.26289 10.53847 12.72752 0.003618 0.006596 -0.010818
10.25661 10.63616 11.76757 -0.008969 -0.001587 -0.010594
9.27360 9.65510 11.69558 0.001936 -0.002224 0.000637
12.60999 11.97655 0.45616 0.006830 -0.001322 -0.004889
0.47609 12.10350 0.84376 -0.010523 -0.015581 -0.020795
0.78363 12.50032 2.15047 0.015403 0.001640 0.006693
13.21694 12.80351 3.03292 -0.007323 0.016025 -0.003193
11.88724 12.78690 2.58984 0.003789 -0.005149 0.011199
11.57783 12.35953 1.31539 0.006789 -0.007086 -0.034228
12.54355 12.32546 5.32191 -0.005842 -0.006425 0.017409
12.59946 13.03436 6.60584 0.002122 0.010568 -0.003029
0.19157 0.47370 6.54692 0.004002 -0.008893 -0.006368
0.68067 0.52583 5.12477 0.007218 -0.005385 0.006089
0.61511 1.15455 7.68492 -0.000007 0.011465 -0.004355
13.30982 0.95603 8.83012 -0.001528 -0.005156 0.002499
12.13863 0.20385 8.80070 0.005596 0.002398 0.000679
11.77134 12.89711 7.70840 -0.000773 0.003628 -0.004015
11.43992 0.31575 10.09388 0.003110 -0.013796 -0.025949
0.04021 1.48023 10.24429 0.015669 0.011048 0.013080
11.90797 1.47692 12.25497 -0.009044 -0.018171 -0.008418
10.55815 1.49622 12.65074 -0.014184 -0.006078 -0.003393
10.18993 1.94412 0.38006 0.002506 0.006157 0.011291
11.16071 2.40575 1.26998 0.016438 0.008879 0.009495
12.50756 2.36074 0.89989 -0.009620 0.002375 0.006677
12.88183 1.88801 13.18351 0.004128 0.004233 0.006690
9.76428 3.39876 3.03563 0.014964 -0.007571 -0.005738
8.80323 4.03631 2.24416 -0.001887 -0.004232 -0.016353
7.73833 4.71168 2.84680 -0.001532 0.000749 -0.020990
7.62248 4.75404 4.23397 0.007898 -0.004340 0.001168
8.57957 4.09942 5.02214 -0.002631 0.006799 0.021445
9.63932 3.42190 4.43269 -0.005050 -0.004486 0.019116
5.39110 5.36948 5.41288 -0.004763 -0.003487 0.004511
5.11461 6.50793 6.36320 -0.003280 0.002020 -0.002675
6.22292 7.36356 6.35440 -0.013006 -0.005249 -0.002563
7.16984 6.87548 5.32907 -0.003631 0.013027 0.028121
6.36718 8.44411 7.22156 0.005930 -0.012201 -0.016732
5.29740 8.64910 8.08036 -0.014464 -0.004042 -0.001405
4.14605 7.85934 8.04403 0.003793 -0.001409 -0.006691
4.02249 6.75593 7.19619 -0.001927 -0.002205 0.002149
3.14599 8.47639 8.96218 -0.003643 -0.009071 -0.006824
5.09674 9.74952 9.05190 0.005042 0.006762 0.010955
3.03704 10.76512 10.03909 0.004400 0.009733 0.004109
1.67256 10.92133 9.77151 -0.003283 0.008288 0.003292
1.00486 12.08964 10.13063 0.009144 0.003805 0.002986
1.71205 13.16595 10.67489 0.013174 -0.004903 0.005494
3.04336 12.96692 11.05708 -0.002513 -0.005675 0.003827
3.69890 11.77038 10.76593 -0.003916 0.009842 0.004766
1.52336 3.60357 10.05762 -0.020441 -0.000450 -0.012963
0.11443 3.05482 10.24340 -0.016719 0.001998 0.006806
12.57863 3.59378 9.27295 -0.000741 0.004060 -0.006193
12.96617 4.29830 8.18392 0.014842 -0.002399 -0.010512
0.90205 4.50577 7.87992 -0.026620 -0.013873 0.008855
1.87009 4.14563 8.75242 0.020912 -0.006388 0.013582
11.08379 5.87499 7.98688 0.002706 0.020566 -0.012440
10.87166 6.99756 7.06645 0.004206 -0.017206 -0.011750
11.50701 6.70405 5.85053 -0.003390 -0.002049 0.002997
12.28766 5.45498 6.03596 -0.002449 0.005163 -0.015955
11.37763 7.52380 4.73153 -0.001047 -0.009824 0.005628
10.62297 8.67304 4.94366 -0.009104 -0.002889 0.024270
10.10655 9.01135 6.19646 -0.012729 -0.003116 0.012231
10.18929 8.18195 7.30303 0.003388 -0.011606 -0.002502
9.32834 10.25826 6.06984 0.012511 -0.003683 -0.004191
10.08632 9.65334 3.96330 0.013128 -0.002081 -0.005228
8.61212 11.68842 4.18300 -0.002054 -0.002941 0.008379
7.82460 11.57995 3.03333 -0.002706 0.003349 -0.007637
7.04449 12.65688 2.61139 0.002872 -0.009273 -0.008325
7.05359 0.37581 3.35262 -0.002995 0.020340 0.004600
7.88263 0.49613 4.47353 0.014752 0.004526 0.018684
8.66238 12.90066 4.88386 -0.002216 -0.004300 0.007050
5.60085 1.73433 1.95534 -0.002855 0.010860 0.001426
4.42139 2.47463 2.07784 -0.016254 0.005417 0.021860
3.75537 2.87712 0.92341 -0.002518 -0.014781 0.007739
4.24734 2.53595 13.19872 0.011933 -0.002576 -0.010570
5.42559 1.79624 13.10053 0.001825 -0.010945 0.001476
6.12253 1.40172 0.70346 -0.003783 -0.000076 0.025786
12.08679 6.85872 11.03027 0.003290 0.001144 0.003840
3.38036 8.51434 1.87516 0.009211 -0.009419 -0.004335
6.19654 2.15672 8.90379 0.011129 0.006672 -0.004368
8.43092 7.46349 12.39572 -0.000576 -0.001571 -0.002966
13.38524 13.01735 4.43234 0.010509 0.004863 0.004926
12.26605 1.05678 10.93914 0.001228 0.012556 -0.006674
6.70018 5.62722 4.90068 -0.000041 0.008650 0.001167
3.74295 9.64648 9.49662 -0.000390 -0.001160 0.000024
12.04303 5.03251 7.38754 -0.012276 0.004875 0.012228
9.29826 10.56647 4.70622 -0.004396 0.006258 -0.000318
3.80036 11.12185 6.75362 -0.011050 -0.010140 0.015407
12.20596 4.84674 12.19475 -0.001048 -0.001139 0.004062
12.55216 8.95836 10.14513 -0.005235 -0.008493 0.002522
3.07065 6.27233 2.50470 -0.001362 0.006856 0.000022
3.33543 10.49531 0.61215 0.001882 0.000183 0.004507
12.29495 11.47809 12.73651 0.034733 0.029950 0.003150
7.71473 1.04152 10.30848 0.000649 -0.002734 0.002435
4.84641 3.84096 8.00156 0.003832 -0.004065 -0.006168
9.76731 5.76341 13.34231 -0.002695 0.005882 0.000311
6.54866 8.45291 11.38006 0.005800 0.006158 0.002745
10.91215 2.79030 2.57981 0.026185 -0.012770 -0.005861
11.92637 11.29790 5.07562 -0.004683 -0.006885 -0.007995
1.52223 1.25245 4.62898 -0.001947 -0.000322 -0.000690
10.32792 13.32608 10.34071 -0.002172 0.012459 0.012713
2.31429 3.65188 11.00602 0.011992 0.004585 -0.002632
1.21434 0.98344 10.89029 -0.001335 -0.012806 -0.002468
4.69387 4.41881 5.12588 -0.002407 -0.000446 -0.008218
8.17279 7.43216 4.90350 -0.002096 -0.007590 -0.016134
2.01196 8.06728 9.18361 -0.006253 0.004520 0.010064
5.90368 10.59851 9.38214 -0.006709 -0.004037 0.004719
6.24381 1.45821 3.14880 -0.003083 0.016039 0.013872
10.54068 5.67680 9.07266 0.006011 -0.005272 -0.020960
13.02323 4.88181 5.25134 -0.011652 0.002274 0.019605
8.77739 10.87956 6.97531 -0.008739 0.005603 0.005048
10.22656 9.66877 2.75522 -0.001981 -0.001120 -0.001495
1.36973 9.89918 11.98451 0.001132 -0.004655 0.002046
1.04020 5.27530 0.52042 -0.004354 0.002739 -0.001810
5.22516 10.37751 2.44459 0.011899 0.001893 -0.025422
5.40199 11.63688 4.57568 0.008281 0.010017 0.001513
2.20571 9.26121 6.22447 -0.005533 0.004294 0.021440
2.04241 7.99098 4.09485 -0.010146 -0.008002 0.004370
6.51295 11.58813 6.74575 0.001046 0.009328 0.006017
7.53387 0.09957 7.77598 0.005698 0.009327 0.005445
3.62255 1.73480 8.56528 0.005785 0.003285 -0.000161
2.59552 13.16722 7.54106 0.013453 0.000514 0.001839
5.43431 6.22470 9.68373 0.006613 -0.001340 0.005055
8.90610 3.30261 11.96768 -0.003509 -0.004448 0.000486
10.26412 7.72640 0.79374 -0.000867 -0.010260 0.007383
12.01403 9.45435 0.89571 0.008299 -0.003727 0.009225
10.23478 11.47766 11.07855 0.003919 0.008268 -0.007602
8.49410 9.73741 10.93921 0.003416 0.004225 -0.004161
1.28040 11.83906 0.15690 -0.014734 0.003927 -0.003483
1.82324 12.52999 2.47774 0.004499 0.000064 0.008925
11.08517 13.08334 3.26417 -0.015757 0.007696 0.016333
10.54090 12.29674 0.98801 0.005416 -0.000664 -0.002325
1.48659 1.80697 7.65842 -0.004690 -0.005221 0.001214
10.90318 12.23627 7.73461 -0.007171 -0.001480 0.001872
9.79017 1.12840 11.97426 -0.018546 -0.017621 -0.030412
9.14011 1.91179 0.67043 0.004148 -0.005639 0.000103
13.26817 2.67336 1.61711 -0.011639 0.002055 0.010366
0.46976 1.84162 12.93394 0.012087 -0.003569 -0.002975
8.92215 4.07234 1.16507 -0.004169 0.004909 -0.013148
7.01159 5.23991 2.22858 -0.011853 0.009692 -0.007419
8.50048 4.14759 6.11038 -0.000981 -0.002108 0.009889
10.39873 2.92332 5.03767 -0.009037 0.008324 -0.009895
7.24052 9.09591 7.23111 -0.004611 0.000490 -0.000485
3.12992 6.13368 7.18325 0.009848 0.009061 -0.008852
1.09589 10.12277 9.31230 -0.001545 -0.009322 -0.000716
13.40536 12.11623 9.97318 0.007976 -0.000852 -0.001023
3.57517 0.29626 11.57397 -0.012920 -0.011021 -0.009792
4.74033 11.64953 11.05273 -0.014938 -0.000753 -0.000356
13.27852 3.36132 11.25911 0.002396 0.002133 -0.001732
11.52371 3.44058 9.49750 0.007516 0.003537 -0.004780
1.16343 4.98173 6.93491 0.001372 0.001198 -0.010671
2.92244 4.34698 8.55420 -0.000817 -0.004211 -0.008002
11.80427 7.26741 3.76147 0.000596 -0.006983 -0.005396
9.74204 8.43211 8.26546 0.000428 0.003796 -0.001460
7.79736 10.64004 2.48376 0.000188 -0.014423 -0.010861
6.39602 12.54475 1.74459 -0.010234 -0.006796 -0.014589
7.87178 1.43397 5.02541 -0.001526 -0.003520 -0.003723
9.28217 12.99026 5.77334 0.009831 0.006926 0.002329
4.05654 2.73868 3.07140 0.012760 -0.002656 0.012305
2.84157 3.46629 1.01485 0.000360 0.008407 0.012659
5.82105 1.50438 12.12867 0.004605 -0.002858 -0.045007
7.05515 0.84694 0.61184 0.002919 -0.005660 -0.011005
11.31059 6.59975 10.41266 -0.007171 -0.002341 -0.003699
3.71092 2.85087 12.30622 -0.007288 -0.003402 -0.003599
-----------------------------------------------------------------------------------
total drift: -0.005336 -0.008053 0.036303
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6389003531 eV
energy without entropy= -1428.6870127878 energy(sigma->0) = -1428.65493783
d Force = 0.2562727E-03[ 0.216E-03, 0.296E-03] d Energy = 0.3030444E-03-0.468E-04
d Force =-0.4227811E+00[-0.422E+00,-0.423E+00] d Ewald =-0.4227824E+00 0.135E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3394859E-03 (-0.4177910E-01)
number of electron 692.0000006 magnetization
augmentation part 29.5147080 magnetization
free energy = -0.142863856016E+04 energy without entropy= -0.142868660058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.6857169E-03 (-0.8629874E-03)
number of electron 692.0000006 magnetization
augmentation part 29.5148517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9640
0.9640
free energy = -0.142863924588E+04 energy without entropy= -0.142868721099E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.5124441E-04 (-0.2052281E-04)
number of electron 692.0000006 magnetization
augmentation part 29.5147659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
0.9542 2.0212
free energy = -0.142863919464E+04 energy without entropy= -0.142868719975E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 4) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.4603498E-06 (-0.1105824E-04)
number of electron 692.0000006 magnetization
augmentation part 29.5147531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
2.2523 0.8811 0.8811
free energy = -0.142863919418E+04 energy without entropy= -0.142868707174E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 115( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.3890091E-06 (-0.2074903E-05)
number of electron 692.0000006 magnetization
augmentation part 29.5147531 magnetization
free energy = -0.142863919379E+04 energy without entropy= -0.142868711406E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1525 2 -55.2496 3 -55.2671 4 -57.1743 5 -55.1148
6 -55.3205 7 -55.3344 8 -55.2194 9 -57.2600 10 -57.2833
11 -55.3724 12 -54.4525 13 -54.3347 14 -55.8865 15 -54.3866
16 -54.5043 17 -55.6893 18 -54.2669 19 -54.3689 20 -55.4055
21 -54.4224 22 -54.2590 23 -57.4254 24 -55.5341 25 -55.5281
26 -57.4662 27 -55.4314 28 -55.5370 29 -55.5068 30 -55.3551
31 -57.4041 32 -57.4430 33 -55.3185 34 -54.1295 35 -54.0787
36 -55.4447 37 -53.8935 38 -54.1531 39 -55.5872 40 -54.1516
41 -54.3222 42 -55.2688 43 -54.2807 44 -54.1404 45 -57.3223
46 -55.3480 47 -55.4260 48 -57.3110 49 -55.2924 50 -55.4979
51 -55.2709 52 -55.2165 53 -56.9584 54 -57.5096 55 -55.3793
56 -54.2084 57 -54.3005 58 -55.7114 59 -54.1827 60 -54.2805
61 -55.9856 62 -54.3948 63 -54.5658 64 -55.4095 65 -54.6687
66 -54.5125 67 -57.2285 68 -55.3964 69 -55.3942 70 -57.2877
71 -55.2393 72 -55.3383 73 -55.3870 74 -55.3173 75 -57.3252
76 -57.1706 77 -55.3168 78 -54.1831 79 -54.2388 80 -55.7602
81 -54.1488 82 -54.1963 83 -56.4731 84 -55.0541 85 -55.0445
86 -56.0651 87 -55.1991 88 -54.6386 89 -57.8931 90 -55.6187
91 -55.6227 92 -57.7371 93 -55.4294 94 -55.4583 95 -55.4376
96 -55.4175 97 -57.3603 98 -57.3100 99 -55.4527 100 -54.5482
101 -54.4343 102 -55.8758 103 -54.3200 104 -54.5257 105 -55.4698
106 -53.7949 107 -53.8595 108 -53.6490 109 -53.9771 110 -54.0538
111 -70.2749 112 -70.6415 113 -70.9057 114 -70.8717 115 -70.7045
116 -70.5796 117 -70.6070 118 -70.6983 119 -71.2099 120 -70.8108
121 -77.2793 122 -75.8415 123 -75.8180 124 -75.9613 125 -76.0189
126 -76.8761 127 -76.1014 128 -76.1859 129 -76.1421 130 -76.1476
131 -77.3019 132 -76.0998 133 -75.9463 134 -75.5374 135 -75.7777
136 -77.1972 137 -75.8604 138 -76.0232 139 -76.0081 140 -75.8800
141 -77.1443 142 -76.7136 143 -76.4601 144 -76.0756 145 -76.0008
146 -37.9649 147 -38.1316 148 -37.6394 149 -37.6467 150 -37.7711
151 -37.7834 152 -37.4823 153 -37.5239 154 -37.7631 155 -37.6616
156 -38.4063 157 -38.2202 158 -37.2889 159 -37.4180 160 -36.9870
161 -37.2994 162 -37.3368 163 -37.4339 164 -37.5847 165 -37.4503
166 -38.3038 167 -38.1310 168 -37.2499 169 -37.7299 170 -37.4178
171 -37.4466 172 -37.6416 173 -37.7347 174 -38.0361 175 -37.8585
176 -38.1834 177 -38.2629 178 -37.2774 179 -37.6857 180 -37.3794
181 -37.2025 182 -37.9037 183 -38.1207 184 -38.2022 185 -37.7537
186 -38.3407 187 -38.3723 188 -37.7122 189 -37.7536 190 -37.6042
191 -37.8222 192 -36.8891 193 -37.0573 194 -37.3241 195 -37.5869
196 -39.8450 197 -36.8046
E-fermi : -0.3981 XC(G=0): -7.3455 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0017 2.00000
2 -22.6830 2.00000
3 -22.6810 2.00000
4 -22.6246 2.00000
5 -22.6130 2.00000
6 -22.5702 2.00000
7 -22.5692 2.00000
8 -22.5440 2.00000
9 -22.4750 2.00000
10 -22.4508 2.00000
11 -22.4141 2.00000
12 -22.4009 2.00000
13 -22.3471 2.00000
14 -22.3003 2.00000
15 -22.2264 2.00000
16 -22.1002 2.00000
17 -22.0806 2.00000
18 -21.9881 2.00000
19 -21.9362 2.00000
20 -21.9103 2.00000
21 -21.8760 2.00000
22 -21.8656 2.00000
23 -21.7990 2.00000
24 -21.7397 2.00000
25 -21.5240 2.00000
26 -20.2907 2.00000
27 -19.9539 2.00000
28 -19.8853 2.00000
29 -19.8837 2.00000
30 -19.7791 2.00000
31 -19.7488 2.00000
32 -19.7384 2.00000
33 -19.6986 2.00000
34 -19.6533 2.00000
35 -19.3877 2.00000
36 -18.1726 2.00000
37 -18.1009 2.00000
38 -17.9796 2.00000
39 -17.9317 2.00000
40 -17.7623 2.00000
41 -17.2896 2.00000
42 -17.1381 2.00000
43 -17.1226 2.00000
44 -16.9818 2.00000
45 -16.9125 2.00000
46 -16.8546 2.00000
47 -16.7673 2.00000
48 -16.6930 2.00000
49 -16.5960 2.00000
50 -16.4086 2.00000
51 -16.0282 2.00000
52 -15.9574 2.00000
53 -15.8614 2.00000
54 -15.7574 2.00000
55 -15.6315 2.00000
56 -15.3692 2.00000
57 -15.2834 2.00000
58 -15.2500 2.00000
59 -15.0694 2.00000
60 -15.0178 2.00000
61 -14.9989 2.00000
62 -14.7893 2.00000
63 -14.7582 2.00000
64 -14.7281 2.00000
65 -14.4280 2.00000
66 -14.3406 2.00000
67 -14.2921 2.00000
68 -14.2351 2.00000
69 -14.1998 2.00000
70 -14.1812 2.00000
71 -14.0952 2.00000
72 -14.0304 2.00000
73 -13.9949 2.00000
74 -13.9743 2.00000
75 -13.9312 2.00000
76 -13.8708 2.00000
77 -13.7157 2.00000
78 -13.6481 2.00000
79 -13.4946 2.00000
80 -13.3868 2.00000
81 -13.0482 2.00000
82 -12.9273 2.00000
83 -12.8948 2.00000
84 -12.7849 2.00000
85 -12.6646 2.00000
86 -12.5738 2.00000
87 -12.5509 2.00000
88 -12.5090 2.00000
89 -12.4505 2.00000
90 -12.2899 2.00000
91 -12.1786 2.00000
92 -12.0094 2.00000
93 -11.9672 2.00000
94 -11.7539 2.00000
95 -11.7047 2.00000
96 -11.6278 2.00000
97 -11.4724 2.00000
98 -11.4582 2.00000
99 -11.3289 2.00000
100 -11.2079 2.00000
101 -11.1724 2.00000
102 -11.0743 2.00000
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3839.96727 105.85270 -2813.80368 -143.05845 2268.08163 1180.09410
Hartree 6012.16176 9689.51894 6608.85665 -286.37042 1161.34350 241.52593
E(xc) -2772.93467 -2774.66325 -2771.93612 1.08508 5.78252 5.01705
Local -10807.82380-18519.17271-12476.02437 458.15470 -3357.84475 -1339.10530
n-local -1259.69884 -1258.94495 -1258.68171 -8.33791 0.23171 -5.34846
augment 137.10156 139.34786 140.83848 -0.39170 2.27102 0.16565
Kinetic 11615.45535 11706.67525 11657.32059 -19.15449 -80.89902 -77.81155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8915311 -15.5717681 -17.6157769 1.9268200 -1.0333820 4.5374137
in kB -12.9729412 -10.1556602 -11.4887303 1.2566414 -0.6739554 2.9592293
external PRESSURE = -11.5391106 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.706E+02 -.921E+01 -.114E+02 0.762E+02 0.939E+01 0.132E+02 -.559E+01 -.173E+00 -.171E+01 -.523E-03 -.402E-03 -.164E-03
0.456E+02 -.288E+02 -.227E+02 -.499E+02 0.304E+02 0.262E+02 0.435E+01 -.158E+01 -.353E+01 0.506E-03 0.234E-03 0.974E-04
0.750E+02 -.207E+01 0.989E+01 -.805E+02 0.173E+01 -.116E+02 0.557E+01 0.340E+00 0.172E+01 0.568E-03 0.167E-04 -.587E-03
-.520E+02 -.359E+02 0.299E+02 0.567E+02 0.395E+02 -.301E+02 -.473E+01 -.357E+01 0.236E+00 0.180E-03 -.194E-04 0.292E-03
0.484E+02 0.320E+02 -.616E+01 -.531E+02 -.356E+02 0.636E+01 0.471E+01 0.358E+01 -.197E+00 0.274E-03 -.398E-04 0.360E-03
0.648E+02 0.182E+02 0.125E+02 -.690E+02 -.203E+02 -.163E+02 0.420E+01 0.215E+01 0.376E+01 0.703E-03 0.146E-03 -.164E-03
0.651E+02 0.125E+02 -.874E+01 -.707E+02 -.127E+02 0.103E+02 0.557E+01 0.202E+00 -.153E+01 0.865E-03 0.392E-03 -.325E-03
-.625E+02 -.315E+02 -.500E+02 0.665E+02 0.331E+02 0.538E+02 -.404E+01 -.164E+01 -.383E+01 -.233E-03 0.107E-04 -.136E-03
-.713E+02 -.808E+01 -.317E+02 0.771E+02 0.779E+01 0.304E+02 -.576E+01 0.287E+00 0.131E+01 -.124E-03 -.199E-03 -.407E-03
0.123E+02 -.745E+01 0.425E+02 -.116E+02 0.774E+01 -.484E+02 -.697E+00 -.293E+00 0.589E+01 0.323E-03 0.803E-04 0.119E-03
0.488E+02 -.344E+02 0.475E+02 -.527E+02 0.372E+02 -.508E+02 0.390E+01 -.279E+01 0.329E+01 0.119E-03 0.156E-03 0.238E-03
-.260E+01 0.147E+02 -.598E+02 0.219E+01 -.144E+02 0.655E+02 0.413E+00 -.235E+00 -.569E+01 0.122E-03 0.170E-03 0.353E-03
-.384E+02 0.284E+02 -.380E+02 0.424E+02 -.310E+02 0.411E+02 -.403E+01 0.263E+01 -.315E+01 0.434E-03 0.857E-04 0.183E-03
-.404E+02 -.251E+02 -.938E+01 0.451E+02 0.287E+02 0.948E+01 -.472E+01 -.360E+01 -.993E-01 0.208E-04 0.252E-03 0.701E-05
0.553E+02 0.320E+02 0.179E+02 -.602E+02 -.354E+02 -.180E+02 0.484E+01 0.340E+01 0.708E-01 0.315E-03 0.483E-03 -.226E-03
0.414E+02 0.312E+02 0.387E+02 -.446E+02 -.356E+02 -.412E+02 0.324E+01 0.443E+01 0.244E+01 0.159E-03 0.459E-03 0.300E-03
0.484E+02 0.295E+02 0.109E+02 -.543E+02 -.295E+02 -.117E+02 0.588E+01 0.141E-01 0.815E+00 0.464E-03 -.171E-03 0.288E-03
-.460E+02 -.330E+02 -.482E+02 0.488E+02 0.372E+02 0.510E+02 -.282E+01 -.425E+01 -.279E+01 -.391E-03 -.244E-03 -.245E-03
-.680E+02 -.628E+01 -.528E+02 0.738E+02 0.560E+01 0.543E+02 -.576E+01 0.673E+00 -.151E+01 -.300E-03 -.872E-04 -.108E-03
0.386E+01 -.270E+02 -.585E+02 -.544E+01 0.287E+02 0.637E+02 0.158E+01 -.169E+01 -.521E+01 -.991E-04 -.339E-03 -.135E-03
0.731E+02 0.105E+02 -.133E+01 -.788E+02 -.112E+02 0.257E+01 0.572E+01 0.730E+00 -.125E+01 0.843E-04 -.135E-03 0.888E-04
-.333E+02 -.269E+02 0.657E+02 0.348E+02 0.294E+02 -.709E+02 -.146E+01 -.248E+01 0.518E+01 0.112E-03 -.299E-03 -.334E-04
-.408E+02 -.178E+02 0.157E+02 0.466E+02 0.188E+02 -.167E+02 -.575E+01 -.103E+01 0.109E+01 -.310E-03 -.443E-03 -.632E-04
-.404E+02 0.219E+02 0.640E+02 0.426E+02 -.233E+02 -.692E+02 -.229E+01 0.139E+01 0.526E+01 0.143E-03 -.366E-04 -.281E-03
0.239E+02 -.181E+02 -.569E+02 -.263E+02 0.195E+02 0.621E+02 0.239E+01 -.140E+01 -.522E+01 0.198E-03 0.607E-04 0.820E-04
0.230E+02 0.501E+02 0.555E+02 -.230E+02 -.551E+02 -.585E+02 0.836E-01 0.506E+01 0.299E+01 -.151E-03 -.772E-03 -.262E-03
0.377E+02 0.219E+02 0.619E+02 -.412E+02 -.225E+02 -.666E+02 0.350E+01 0.613E+00 0.466E+01 -.505E-03 -.781E-03 -.824E-03
-.544E+00 -.463E+02 -.376E+02 0.453E+00 0.513E+02 0.405E+02 0.907E-01 -.507E+01 -.294E+01 0.330E-03 0.397E-03 0.681E-03
-.272E+02 -.341E+02 -.469E+02 0.305E+02 0.346E+02 0.517E+02 -.328E+01 -.468E+00 -.483E+01 0.256E-03 -.101E-03 0.507E-03
0.377E+02 -.161E+02 -.441E+02 -.397E+02 0.176E+02 0.494E+02 0.197E+01 -.146E+01 -.537E+01 -.613E-03 0.656E-03 0.194E-03
0.444E+02 -.298E+02 -.175E+02 -.492E+02 0.329E+02 0.180E+02 0.480E+01 -.312E+01 -.509E+00 -.583E-03 0.381E-03 -.511E-04
-.132E+02 0.263E+02 0.254E+02 0.153E+02 -.279E+02 -.305E+02 -.210E+01 0.160E+01 0.511E+01 0.328E-04 -.465E-03 -.951E-03
-.395E+02 0.368E+02 0.214E+02 0.444E+02 -.398E+02 -.220E+02 -.493E+01 0.295E+01 0.552E+00 0.559E-03 -.287E-03 -.635E-03
0.548E+02 0.337E+01 0.316E+02 -.603E+02 -.526E+01 -.360E+02 0.552E+01 0.188E+01 0.437E+01 0.255E-05 -.320E-04 -.537E-05
0.106E+02 -.183E+02 0.162E+02 -.136E+02 0.200E+02 -.211E+02 0.300E+01 -.177E+01 0.484E+01 -.753E-03 -.134E-03 -.857E-03
-----------------------------------------------------------------------------------------------
0.115E+02 0.386E+01 0.596E+02 -.382E-12 0.416E-12 -.263E-12 -.115E+02 -.385E+01 -.595E+02 -.470E-02 -.165E-01 -.447E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62349 5.97211 11.95400 0.010651 -0.012897 0.018107
0.30871 6.67966 12.56197 -0.006621 0.009439 -0.013136
0.40008 7.94978 11.97287 -0.006397 -0.027400 0.000532
12.79586 8.05582 10.93483 0.011315 0.017145 -0.008192
1.32278 8.89604 12.40401 0.009664 0.003733 0.013090
2.12605 8.49039 13.46420 -0.001558 -0.002181 -0.002759
2.04290 7.21383 0.50114 0.002581 0.015627 0.000887
1.13924 6.25653 0.05601 0.008181 -0.001276 0.008028
2.88008 7.19536 1.72765 -0.005151 -0.000664 0.007213
3.01722 9.32701 0.76632 -0.011628 -0.019046 -0.000796
3.64245 9.09992 3.14517 0.004326 0.001970 -0.017217
4.58649 10.11494 3.28476 0.018500 -0.002684 -0.018508
4.68291 10.82582 4.48182 0.008284 0.015716 -0.002936
3.82747 10.50033 5.53162 -0.007062 0.002984 0.019267
2.88553 9.47229 5.39929 -0.015906 0.003548 0.015875
2.79268 8.77332 4.21072 -0.017215 -0.018072 -0.015990
4.48230 12.29404 7.05859 0.000768 0.010271 0.000764
5.87055 12.39344 7.09550 -0.007136 0.001580 0.003486
6.45070 0.04626 7.68206 0.010729 -0.005709 -0.015103
5.63908 1.05068 8.21056 0.000557 -0.017370 0.013666
4.24706 0.95746 8.13116 -0.015324 0.020349 0.007226
3.67342 13.31182 7.55128 -0.010185 -0.013121 -0.005864
7.16326 2.06397 9.93988 -0.008343 0.014921 0.009343
7.29387 3.43926 10.49501 0.010997 0.003553 0.016737
6.36152 4.26083 9.85333 0.005561 -0.018798 0.000067
5.68379 3.46240 8.80993 0.002777 0.010283 0.016233
6.17453 5.59939 10.18090 0.008528 0.020765 0.004157
7.03895 6.08086 11.15606 -0.014640 0.005311 -0.012293
7.99477 5.26881 11.77140 0.000782 0.011758 -0.002296
8.14475 3.91635 11.48653 -0.007220 0.001820 -0.007471
8.85352 6.12511 12.61853 -0.005581 0.000706 -0.006593
7.24416 7.47770 11.62031 0.005877 0.004327 0.010119
9.29381 8.58060 12.59753 -0.001639 -0.022113 -0.010542
10.26784 8.52730 0.06212 0.011396 0.017417 0.007275
11.26246 9.49486 0.11011 -0.016352 -0.006551 0.001551
11.26395 10.53879 12.72704 0.008857 0.005788 -0.004666
10.25822 10.63640 11.76659 -0.015616 -0.015512 -0.006998
9.27486 9.65524 11.69458 0.018742 0.014270 0.002475
12.61097 11.97679 0.45577 0.017722 -0.003557 -0.008106
0.47707 12.10346 0.84374 -0.012791 -0.016614 -0.025346
0.78426 12.50023 2.15033 0.024149 0.004875 0.021504
13.21754 12.80355 3.03298 -0.009996 0.011785 -0.024320
11.88795 12.78704 2.58899 0.002956 0.002933 0.037000
11.57895 12.35982 1.31467 -0.014092 -0.007788 -0.037605
12.54341 12.32538 5.32174 -0.000068 -0.002000 0.009123
12.59932 13.03412 6.60559 0.005522 0.017420 0.005080
0.19177 0.47338 6.54705 -0.002671 -0.017618 -0.018399
0.68098 0.52547 5.12481 0.006769 -0.005925 0.006452
0.61533 1.15409 7.68489 -0.012014 0.006029 0.006812
13.30960 0.95568 8.83007 -0.000379 -0.005748 -0.002868
12.13805 0.20371 8.80051 0.018821 0.008341 -0.004554
11.77097 12.89707 7.70812 -0.003762 -0.001018 -0.009559
11.43937 0.31595 10.09335 -0.000812 -0.011206 -0.015721
0.04016 1.47979 10.24423 0.007963 0.016580 0.013144
11.90768 1.47705 12.25458 -0.017808 -0.017838 0.000536
10.55770 1.49648 12.65071 -0.005132 -0.005738 -0.008475
10.18974 1.94450 0.38011 -0.007319 -0.001326 -0.003834
11.16048 2.40576 1.26969 0.015775 0.017314 0.026569
12.50717 2.36070 0.89987 0.000212 -0.000088 0.000471
12.88141 1.88798 13.18352 0.013908 0.001206 -0.002792
9.76376 3.39902 3.03529 0.025152 -0.014040 -0.010598
8.80283 4.03610 2.24374 -0.008913 0.001760 -0.025779
7.73769 4.71145 2.84594 0.001962 -0.003714 -0.010076
7.62181 4.75385 4.23318 0.001280 0.003721 0.007004
8.57902 4.09972 5.02175 -0.008462 0.010153 0.013655
9.63872 3.42243 4.43219 0.007417 -0.012660 0.031119
5.39005 5.36936 5.41200 -0.003706 0.002785 0.007624
5.11358 6.50786 6.36249 0.005140 -0.002651 -0.010964
6.22198 7.36341 6.35370 -0.011047 -0.005095 -0.003933
7.16912 6.87533 5.32846 -0.012804 0.011193 0.033980
6.36639 8.44382 7.22090 0.011994 -0.011300 -0.019975
5.29683 8.64876 8.07967 -0.025143 0.001153 0.009321
4.14544 7.85897 8.04361 0.006302 -0.002629 -0.010468
4.02181 6.75560 7.19551 -0.008737 0.005484 0.012366
3.14542 8.47588 8.96187 -0.004837 -0.011688 -0.008099
5.09602 9.74929 9.05139 0.005911 0.002190 0.007111
3.03643 10.76476 10.03894 0.001947 -0.002567 -0.002104
1.67194 10.92085 9.77138 -0.010654 0.007404 0.000987
1.00420 12.08919 10.13056 0.010500 -0.000818 0.001547
1.71155 13.16529 10.67493 0.009081 -0.001047 0.005836
3.04279 12.96631 11.05705 -0.000165 -0.003634 0.005515
3.69819 11.76974 10.76576 0.010339 0.015163 0.011302
1.52437 3.60259 10.05689 -0.070404 -0.005747 -0.048501
0.11469 3.05454 10.24381 -0.003110 -0.005613 -0.032333
12.57867 3.59359 9.27325 0.007908 0.004450 -0.003087
12.96581 4.29778 8.18388 0.025142 0.000135 -0.010714
0.90202 4.50479 7.87921 -0.036117 -0.015246 0.012867
1.87030 4.14444 8.75143 0.022510 -0.004422 0.003340
11.08379 5.87475 7.98724 0.001559 0.028215 -0.017502
10.87154 6.99749 7.06690 0.004115 -0.019837 -0.012634
11.50660 6.70382 5.85090 -0.003646 0.004677 -0.005212
12.28699 5.45488 6.03610 0.008877 -0.008963 -0.022569
11.37718 7.52359 4.73166 0.003857 -0.019886 0.008117
10.62276 8.67268 4.94401 -0.017576 0.008736 0.019262
10.10626 9.01115 6.19685 -0.007484 -0.006662 0.006937
10.18921 8.18185 7.30338 -0.002200 -0.009935 0.007169
9.32833 10.25802 6.07028 0.007979 0.002458 -0.004333
10.08596 9.65320 3.96351 0.014800 -0.005622 0.006505
8.61223 11.68832 4.18363 -0.004875 -0.006026 0.002027
7.82478 11.57984 3.03380 -0.001831 0.003323 -0.005970
7.04500 12.65678 2.61161 -0.004746 0.004274 -0.008033
7.05416 0.37618 3.35284 0.004360 0.002088 0.001440
7.88325 0.49626 4.47385 0.014782 -0.004881 0.014282
8.66275 12.90032 4.88437 -0.013805 0.011417 -0.000777
5.60116 1.73472 1.95530 0.006858 0.002391 0.018477
4.42200 2.47513 2.07870 -0.010843 0.002434 0.008715
3.75569 2.87708 0.92445 -0.024284 -0.001789 0.000122
4.24645 2.53549 13.19919 0.009905 0.000765 0.005234
5.42436 1.79584 13.10100 0.023149 -0.025124 -0.013955
6.12237 1.40141 0.70379 -0.021960 0.011868 0.005207
12.08710 6.85792 11.03087 0.005045 0.018128 -0.004301
3.38009 8.51469 1.87581 0.011767 -0.005014 -0.005360
6.19693 2.15712 8.90421 0.009569 0.007055 -0.004982
8.43149 7.46427 12.39536 0.004319 0.000194 -0.001272
13.38555 13.01725 4.43207 0.005727 0.003646 0.021033
12.26563 1.05680 10.93879 0.000705 0.012324 -0.005044
6.69915 5.62731 4.89995 0.007936 -0.004202 -0.008880
3.74225 9.64590 9.49633 0.002235 0.006287 0.002552
12.04253 5.03243 7.38791 0.000700 -0.004331 0.003407
9.29811 10.56634 4.70660 -0.001152 -0.000472 0.006395
3.80052 11.12239 6.75398 -0.011953 -0.008626 0.017638
12.20655 4.84635 12.19531 -0.002398 -0.003438 0.004975
12.55243 8.95778 10.14533 -0.003698 -0.020771 0.010844
3.07024 6.27288 2.50574 -0.000609 0.006838 0.001285
3.33598 10.49518 0.61195 0.005867 0.011338 0.003422
12.29631 11.47831 12.73625 0.030619 0.024602 -0.003241
7.71352 1.04166 10.31023 0.005167 -0.009034 0.006763
4.84768 3.84145 8.00092 0.002384 -0.002572 -0.008130
9.76737 5.76414 13.34282 -0.002153 0.005660 0.001047
6.54967 8.45370 11.37895 0.005419 0.006785 0.001380
10.91194 2.79067 2.57947 0.020965 -0.010096 -0.002509
11.92614 11.29805 5.07506 -0.006339 -0.009804 -0.008033
1.52268 1.25201 4.62916 0.000050 0.001213 -0.000696
10.32718 13.32674 10.34032 -0.003047 0.012274 0.011029
2.31519 3.65038 11.00425 0.052103 0.006337 0.039675
1.21371 0.98279 10.89050 0.004832 -0.017991 -0.001917
4.69278 4.41870 5.12520 -0.002668 -0.002223 -0.010159
8.17226 7.43180 4.90338 0.003117 -0.005554 -0.018903
2.01140 8.06665 9.18326 -0.006044 0.003997 0.010034
5.90283 10.59848 9.38139 -0.008715 -0.004473 0.004431
6.24478 1.45849 3.14867 -0.008007 0.024552 0.015152
10.54097 5.67655 9.07299 -0.001097 -0.006253 -0.007964
13.02241 4.88129 5.25128 -0.023790 0.011693 0.031668
8.77755 10.87946 6.97589 -0.006598 0.002693 0.001282
10.22607 9.66870 2.75552 -0.001026 -0.001638 -0.008204
1.37002 9.89880 11.98441 0.000904 -0.002515 0.001058
1.04026 5.27545 0.52172 -0.004774 0.003156 -0.002732
5.22533 10.37787 2.44504 0.007156 0.000003 -0.018559
5.40242 11.63720 4.57599 -0.001653 -0.000359 0.002128
2.20515 9.26250 6.22489 0.002421 0.006296 0.012416
2.04164 7.99210 4.09528 0.000809 0.003312 0.006196
6.51308 11.58848 6.74613 0.005014 0.004167 0.003691
7.53421 0.09966 7.77648 0.002190 0.009881 0.005381
3.62294 1.73517 8.56586 0.007112 0.001476 -0.001426
2.59578 13.16767 7.54146 0.013582 0.001087 0.001958
5.43584 6.22552 9.68250 0.005873 -0.001021 0.004580
8.90547 3.30286 11.96906 -0.004794 -0.002332 -0.000003
10.26404 7.72765 0.79405 -0.002445 -0.015185 0.010634
12.01416 9.45531 0.89614 0.011929 -0.004204 0.013377
10.23693 11.47749 11.07739 0.002944 0.013511 -0.012364
8.49597 9.73761 10.93793 -0.002601 0.003272 -0.008943
1.28166 11.83891 0.15723 -0.015942 0.003921 -0.004151
1.82404 12.52984 2.47785 -0.002469 -0.000324 0.006572
11.08562 13.08375 3.26352 -0.008211 0.003909 0.007226
10.54178 12.29726 0.98719 0.013624 -0.000446 -0.000988
1.48674 1.80619 7.65861 0.001734 -0.000417 0.000970
10.90260 12.23623 7.73396 -0.003665 0.001754 0.002475
9.78970 1.12879 11.97419 -0.019653 -0.017787 -0.029877
9.13983 1.91227 0.67011 0.004628 -0.005359 0.002341
13.26810 2.67308 1.61682 -0.013048 0.002692 0.012171
0.46960 1.84131 12.93390 0.003348 -0.002620 0.000055
8.92175 4.07210 1.16461 -0.003508 0.004343 -0.011893
7.01094 5.23930 2.22775 -0.015564 0.012737 -0.011325
8.49992 4.14809 6.10987 -0.001218 -0.002005 0.012660
10.39859 2.92411 5.03734 -0.015814 0.012308 -0.015238
7.23977 9.09556 7.23041 -0.004574 0.000338 -0.000588
3.12914 6.13359 7.18291 0.008378 0.006591 -0.009895
1.09507 10.12230 9.31203 0.002222 -0.006178 0.001637
13.40467 12.11582 9.97311 0.009112 -0.000539 -0.000607
3.57468 0.29571 11.57392 -0.014131 -0.013281 -0.010844
4.73986 11.64900 11.05260 -0.022282 -0.000832 -0.002699
13.27975 3.36094 11.25879 -0.005770 0.009259 0.023040
11.52406 3.44059 9.49835 -0.000022 0.003503 -0.003644
1.16305 4.98068 6.93404 0.001724 0.000290 -0.009832
2.92269 4.34535 8.55251 -0.003155 -0.004172 -0.007659
11.80378 7.26691 3.76148 -0.001939 -0.005212 -0.000585
9.74181 8.43224 8.26587 0.003340 0.001743 -0.005952
7.79746 10.63983 2.48437 0.000392 -0.014031 -0.010658
6.39632 12.54480 1.74465 -0.004380 -0.006648 -0.007940
7.87240 1.43408 5.02558 -0.000411 -0.001545 -0.001202
9.28220 12.99003 5.77375 0.015387 0.006663 0.009581
4.05779 2.73952 3.07205 0.009896 -0.000628 0.021487
2.84161 3.46657 1.01620 0.011433 0.001388 0.012056
5.81943 1.50322 12.12858 -0.001613 0.002027 -0.028563
7.05460 0.84670 0.61129 0.009840 -0.010200 -0.009336
11.31128 6.59889 10.41294 -0.010523 -0.004186 -0.005081
3.70944 2.85017 12.30707 -0.007996 -0.003270 -0.004823
-----------------------------------------------------------------------------------
total drift: -0.005633 -0.002145 0.042041
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6391937878 eV
energy without entropy= -1428.6871140620 energy(sigma->0) = -1428.65516721
d Force = 0.2406626E-03[ 0.487E-04, 0.433E-03] d Energy = 0.2934346E-03-0.528E-04
d Force =-0.8438265E+00[-0.843E+00,-0.845E+00] d Ewald =-0.8438270E+00 0.503E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2808880E-03 (-0.2615090E-01)
number of electron 692.0000006 magnetization
augmentation part 29.5141395 magnetization
free energy = -0.142863947506E+04 energy without entropy= -0.142868727385E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.4421968E-03 (-0.5518886E-03)
number of electron 692.0000006 magnetization
augmentation part 29.5141389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
0.9620
free energy = -0.142863991726E+04 energy without entropy= -0.142868772115E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.3150449E-04 (-0.1316750E-04)
number of electron 692.0000006 magnetization
augmentation part 29.5141065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
0.9744 2.0169
free energy = -0.142863988576E+04 energy without entropy= -0.142868769646E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 116( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3311070E-06 (-0.6576125E-05)
number of electron 692.0000006 magnetization
augmentation part 29.5141065 magnetization
free energy = -0.142863988543E+04 energy without entropy= -0.142868762193E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1518 2 -55.2494 3 -55.2670 4 -57.1739 5 -55.1150
6 -55.3206 7 -55.3344 8 -55.2195 9 -57.2603 10 -57.2837
11 -55.3737 12 -54.4536 13 -54.3357 14 -55.8872 15 -54.3877
16 -54.5056 17 -55.6898 18 -54.2676 19 -54.3696 20 -55.4062
21 -54.4230 22 -54.2596 23 -57.4251 24 -55.5340 25 -55.5283
26 -57.4660 27 -55.4311 28 -55.5369 29 -55.5070 30 -55.3550
31 -57.4042 32 -57.4427 33 -55.3190 34 -54.1297 35 -54.0794
36 -55.4456 37 -53.8941 38 -54.1533 39 -55.5865 40 -54.1507
41 -54.3219 42 -55.2688 43 -54.2809 44 -54.1401 45 -57.3227
46 -55.3484 47 -55.4264 48 -57.3101 49 -55.2927 50 -55.4985
51 -55.2717 52 -55.2173 53 -56.9589 54 -57.5106 55 -55.3795
56 -54.2083 57 -54.3001 58 -55.7116 59 -54.1821 60 -54.2807
61 -55.9867 62 -54.3954 63 -54.5662 64 -55.4099 65 -54.6690
66 -54.5128 67 -57.2284 68 -55.3969 69 -55.3945 70 -57.2872
71 -55.2400 72 -55.3390 73 -55.3873 74 -55.3174 75 -57.3258
76 -57.1708 77 -55.3171 78 -54.1833 79 -54.2388 80 -55.7605
81 -54.1485 82 -54.1963 83 -56.4727 84 -55.0558 85 -55.0455
86 -56.0659 87 -55.2008 88 -54.6400 89 -57.8918 90 -55.6190
91 -55.6229 92 -57.7373 93 -55.4301 94 -55.4590 95 -55.4379
96 -55.4180 97 -57.3601 98 -57.3104 99 -55.4517 100 -54.5478
101 -54.4338 102 -55.8749 103 -54.3189 104 -54.5250 105 -55.4683
106 -53.7937 107 -53.8588 108 -53.6477 109 -53.9767 110 -54.0530
111 -70.2733 112 -70.6424 113 -70.9052 114 -70.8718 115 -70.7038
116 -70.5795 117 -70.6060 118 -70.6979 119 -71.2081 120 -70.8108
121 -77.2792 122 -75.8407 123 -75.8201 124 -75.9619 125 -76.0182
126 -76.8748 127 -76.1004 128 -76.1857 129 -76.1420 130 -76.1466
131 -77.3034 132 -76.0998 133 -75.9454 134 -75.5377 135 -75.7733
136 -77.1981 137 -75.8594 138 -76.0230 139 -76.0078 140 -75.8821
141 -77.1408 142 -76.7116 143 -76.4639 144 -76.0742 145 -76.0016
146 -37.9660 147 -38.1324 148 -37.6388 149 -37.6455 150 -37.7708
151 -37.7834 152 -37.4837 153 -37.5242 154 -37.7657 155 -37.6644
156 -38.4077 157 -38.2189 158 -37.2875 159 -37.4167 160 -36.9869
161 -37.2990 162 -37.3379 163 -37.4348 164 -37.5825 165 -37.4512
166 -38.3053 167 -38.1312 168 -37.2469 169 -37.7300 170 -37.4174
171 -37.4453 172 -37.6425 173 -37.7345 174 -38.0372 175 -37.8605
176 -38.1844 177 -38.2652 178 -37.2770 179 -37.6860 180 -37.3808
181 -37.2041 182 -37.9065 183 -38.1215 184 -38.1993 185 -37.7565
186 -38.3405 187 -38.3724 188 -37.7100 189 -37.7509 190 -37.6045
191 -37.8213 192 -36.8907 193 -37.0559 194 -37.3200 195 -37.5845
196 -39.8422 197 -36.8024
E-fermi : -0.3971 XC(G=0): -7.3456 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -22.6812 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
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-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.131 -4.361 -0.452 -0.037 -0.309 -0.106 -0.005 -0.069
-4.361 2.235 0.286 0.056 0.237 0.067 0.003 0.045
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3841.03688 104.91981 -2812.00594 -142.80502 2267.52033 1180.71224
Hartree 6011.40593 9688.99679 6610.09763 -286.27755 1161.10835 242.13386
E(xc) -2772.92106 -2774.64970 -2771.91543 1.08612 5.78174 5.01752
Local -10806.00047-18517.75408-12479.10675 457.82279 -3357.10173 -1340.39010
n-local -1259.66172 -1258.92446 -1258.66109 -8.32932 0.23443 -5.34413
augment 137.09955 139.34854 140.83788 -0.39178 2.27250 0.16595
Kinetic 11615.34717 11706.65504 11657.14132 -19.19867 -80.87193 -77.81754
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9530978 -15.5936870 -17.7980006 1.9065624 -1.0563102 4.4778016
in kB -13.0130940 -10.1699554 -11.6075738 1.2434297 -0.6889088 2.9203512
external PRESSURE = -11.5968744 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.115E+02 0.383E+01 0.596E+02 0.147E-12 -.661E-12 -.689E-12 -.114E+02 -.380E+01 -.595E+02 -.485E-01 -.232E-01 -.479E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62378 5.97177 11.95452 0.009671 -0.007735 0.013690
0.30886 6.67952 12.56242 -0.003031 0.000313 -0.005506
0.40030 7.94931 11.97323 -0.000102 -0.010886 -0.002708
12.79620 8.05552 10.93503 0.010056 -0.001415 0.003603
1.32300 8.89591 12.40418 0.004486 -0.005667 0.010859
2.12617 8.49026 13.46436 0.002188 0.007138 -0.000966
2.04295 7.21406 0.50163 0.000178 0.002288 0.004322
1.13935 6.25649 0.05671 0.007775 0.005890 0.003651
2.87992 7.19568 1.72835 -0.006680 0.003940 0.001240
3.01733 9.32696 0.76644 -0.006710 -0.005926 -0.001087
3.64234 9.10044 3.14536 0.001071 -0.002079 -0.012187
4.58660 10.11515 3.28499 0.020618 0.006199 -0.011823
4.68290 10.82612 4.48232 0.012795 0.013423 -0.013089
3.82743 10.50072 5.53208 -0.003002 0.008492 0.018155
2.88535 9.47312 5.39969 -0.024405 -0.009716 0.008213
2.79240 8.77403 4.21092 -0.016930 -0.013652 -0.007373
4.48250 12.29450 7.05894 -0.004579 0.002690 -0.001682
5.87070 12.39364 7.09573 -0.005372 0.005808 0.005043
6.45097 0.04639 7.68226 0.007057 -0.001469 -0.011052
5.63929 1.05077 8.21101 0.000684 -0.013215 0.012333
4.24715 0.95786 8.13155 -0.006066 0.010085 0.002420
3.67349 13.31215 7.55155 -0.000085 -0.006219 -0.002506
7.16301 2.06435 9.94083 -0.003423 -0.000532 0.008604
7.29395 3.43957 10.49565 0.004501 0.004406 0.011950
6.36208 4.26120 9.85337 0.002114 -0.011063 -0.000295
5.68440 3.46288 8.80995 -0.000107 0.006581 0.009340
6.17535 5.60008 10.18041 0.005976 0.007847 0.000908
7.03938 6.08140 11.15567 -0.007986 0.013690 -0.003973
7.99486 5.26939 11.77157 0.001793 0.007037 -0.002007
8.14450 3.91677 11.48718 0.000805 0.001797 -0.001768
8.85366 6.12559 12.61867 -0.004031 0.003121 -0.005804
7.24483 7.47831 11.61988 0.002420 0.005687 0.006861
9.29450 8.58107 12.59701 0.001521 -0.020462 -0.003717
10.26817 8.52806 0.06225 -0.000993 0.005554 0.002725
11.26272 9.49531 0.11031 -0.002933 0.012026 -0.004376
11.26484 10.53909 12.72662 0.009626 0.003171 -0.000699
10.25929 10.63643 11.76578 0.000231 -0.004440 -0.001038
9.27599 9.65548 11.69385 0.009461 0.007131 0.000803
12.61189 11.97693 0.45539 0.012855 -0.002967 -0.005437
0.47769 12.10326 0.84349 -0.002267 -0.007153 0.000262
0.78498 12.50021 2.15044 0.009783 0.000839 0.006597
13.21789 12.80370 3.03279 0.000488 0.008887 -0.019961
11.88851 12.78717 2.58871 -0.010003 -0.000706 0.017746
11.57966 12.35997 1.31376 -0.006381 0.002379 -0.005135
12.54330 12.32529 5.32170 0.001884 -0.004196 -0.000859
12.59927 13.03411 6.60545 -0.000105 0.010222 0.005996
0.19190 0.47297 6.54697 0.001785 -0.009076 -0.009877
0.68129 0.52514 5.12490 0.005431 -0.005673 0.003377
0.61538 1.15380 7.68494 -0.017855 -0.001409 0.003401
13.30943 0.95537 8.82999 0.006497 0.000854 -0.001210
12.13779 0.20369 8.80032 0.015129 0.001813 -0.011832
11.77065 12.89702 7.70781 -0.002005 0.001440 -0.006362
11.43894 0.31599 10.09279 0.000217 -0.004034 -0.002134
0.04020 1.47963 10.24431 -0.000651 0.008589 0.006611
11.90728 1.47697 12.25429 -0.009939 -0.012183 0.010625
10.55731 1.49663 12.65060 -0.007165 -0.007767 -0.011978
10.18953 1.94477 0.38012 -0.000765 -0.003084 -0.008174
11.16046 2.40594 1.26974 0.004102 0.012171 0.015358
12.50688 2.36067 0.89985 0.010244 -0.000901 -0.004181
12.88122 1.88796 13.18350 0.006934 -0.003581 -0.011842
9.76361 3.39907 3.03492 0.017876 -0.010053 -0.001879
8.80244 4.03596 2.24316 -0.002524 -0.001643 -0.018432
7.73723 4.71123 2.84518 0.000236 -0.002770 0.001215
7.62131 4.75375 4.23265 -0.001237 0.008522 0.004097
8.57852 4.10004 5.02158 -0.004871 0.006467 0.004546
9.63834 3.42271 4.43212 0.002703 -0.007139 0.012079
5.38922 5.36930 5.41142 -0.000798 -0.001587 0.003800
5.11286 6.50778 6.36184 -0.001742 -0.005521 -0.007094
6.22117 7.36324 6.35313 -0.005676 -0.002363 -0.003319
7.16845 6.87533 5.32834 -0.001282 0.005010 0.017642
6.36591 8.44349 7.22021 -0.002193 -0.004512 -0.005353
5.29614 8.64852 8.07924 -0.006452 0.004376 0.003438
4.14503 7.85866 8.04319 -0.001824 -0.001226 -0.005292
4.02121 6.75540 7.19513 -0.000962 0.005620 0.007361
3.14494 8.47538 8.96156 -0.005642 -0.007416 -0.004328
5.09553 9.74915 9.05107 -0.004889 -0.009762 0.001412
3.03598 10.76446 10.03881 -0.000652 -0.004089 -0.002633
1.67136 10.92056 9.77129 -0.005360 0.000277 -0.001306
1.00381 12.08884 10.13053 0.006910 0.000143 0.001173
1.71126 13.16479 10.67501 0.002503 -0.000337 0.002699
3.04236 12.96582 11.05708 -0.000008 -0.002359 0.005661
3.69776 11.76942 10.76575 0.007169 0.007994 0.006735
1.52445 3.60180 10.05586 -0.031074 -0.003552 -0.006703
0.11485 3.05427 10.24380 0.003983 -0.003533 -0.039842
12.57878 3.59348 9.27346 0.008622 0.003841 -0.004270
12.96579 4.29738 8.18373 0.012246 0.001395 -0.004131
0.90165 4.50390 7.87880 -0.012084 -0.007882 0.004062
1.87067 4.14349 8.75071 -0.001444 -0.004047 -0.007392
11.08380 5.87484 7.98734 0.002115 0.015818 -0.007564
10.87148 6.99724 7.06711 -0.003253 -0.006068 -0.009569
11.50625 6.70370 5.85113 0.000610 0.000711 -0.011752
12.28656 5.45472 6.03598 -0.007755 0.000304 0.004686
11.37688 7.52323 4.73184 -0.000296 -0.010651 0.005811
10.62242 8.67249 4.94446 -0.010611 0.002497 0.006169
10.10596 9.01093 6.19721 -0.004392 -0.006721 0.006068
10.18913 8.18167 7.30371 -0.002410 -0.011473 0.007357
9.32839 10.25786 6.07057 -0.001446 0.010778 0.004384
10.08582 9.65303 3.96373 0.011604 -0.004264 0.006584
8.61225 11.68819 4.18412 -0.007171 -0.004434 -0.003479
7.82490 11.57979 3.03409 -0.000560 -0.001576 -0.006592
7.04535 12.65674 2.61171 -0.009503 0.014035 -0.006969
7.05464 0.37648 3.35303 0.006214 -0.005246 -0.000054
7.88387 0.49631 4.47424 0.003340 -0.004562 0.002430
8.66289 12.90017 4.88476 -0.009471 0.012234 0.003538
5.60146 1.73505 1.95546 0.005115 0.001280 0.030588
4.42235 2.47554 2.07943 -0.006501 -0.000158 -0.003119
3.75569 2.87704 0.92523 -0.025319 0.000737 -0.003261
4.24587 2.53514 13.19960 0.007549 0.001374 0.011695
5.42366 1.79529 13.10122 0.025482 -0.025079 -0.022704
6.12202 1.40129 0.70410 -0.013656 0.006890 -0.013537
12.08738 6.85748 11.03129 0.002155 0.018324 -0.007857
3.38000 8.51491 1.87624 0.011699 -0.001790 -0.009616
6.19732 2.15748 8.90447 0.007893 0.004245 -0.003036
8.43196 7.46486 12.39507 0.004993 -0.001678 -0.000724
13.38584 13.01721 4.43208 -0.000929 -0.001403 0.019446
12.26532 1.05694 10.93847 -0.001935 0.008512 -0.005935
6.69844 5.62734 4.89931 0.007383 -0.005316 -0.006260
3.74174 9.64552 9.49614 0.002903 0.006840 0.002255
12.04216 5.03233 7.38822 0.011398 -0.006751 -0.007485
9.29798 10.56624 4.70695 0.002500 -0.004903 0.007004
3.80051 11.12271 6.75442 -0.008490 -0.003898 0.018302
12.20697 4.84601 12.19578 -0.004498 -0.007301 0.005704
12.55260 8.95714 10.14559 -0.005600 -0.005312 -0.000919
3.06992 6.27336 2.50654 0.000769 0.001097 0.003948
3.33645 10.49520 0.61183 0.000788 -0.002964 0.005031
12.29766 11.47873 12.73602 0.014327 0.008141 -0.015507
7.71266 1.04168 10.31163 0.001721 0.001858 0.001791
4.84866 3.84179 8.00035 0.004155 -0.002618 -0.001726
9.76739 5.76474 13.34322 -0.003939 0.004397 -0.001517
6.55049 8.45436 11.37812 0.005450 0.004679 0.003414
10.91198 2.79084 2.57920 0.015523 -0.005325 0.010162
11.92591 11.29806 5.07455 -0.002107 -0.003191 -0.002945
1.52303 1.25168 4.62930 0.000848 0.002814 0.000190
10.32659 13.32736 10.34014 -0.000085 0.009147 0.006990
2.31639 3.64931 11.00331 0.016508 0.005027 0.004950
1.21328 0.98211 10.89064 0.008967 -0.010958 0.001518
4.69193 4.41861 5.12459 0.001532 0.001476 -0.007495
8.17190 7.43148 4.90310 -0.005955 -0.006917 -0.010415
2.01091 8.06622 9.18309 -0.002675 0.004361 0.008993
5.90210 10.59841 9.38087 0.001035 0.002945 0.008390
6.24544 1.45894 3.14872 -0.005111 0.020079 0.015119
10.54117 5.67630 9.07316 -0.003872 -0.001093 -0.006589
13.02155 4.88100 5.25155 -0.003932 -0.001786 0.008673
8.77761 10.87942 6.97634 -0.001525 -0.002730 -0.007375
10.22569 9.66863 2.75567 0.000885 -0.003086 -0.002759
1.37025 9.89850 11.98433 0.000817 -0.000490 0.000425
1.04026 5.27560 0.52268 -0.004722 0.001902 -0.002338
5.22554 10.37814 2.44519 0.004827 -0.001159 -0.014575
5.40273 11.63745 4.57625 -0.005576 -0.003996 0.002941
2.20476 9.26353 6.22534 0.005019 0.006445 0.008598
2.04106 7.99298 4.09566 0.002729 0.004898 0.005303
6.51322 11.58879 6.74644 0.006115 0.000700 0.002059
7.53449 0.09983 7.77691 0.001197 0.009383 0.004512
3.62331 1.73545 8.56629 0.002533 0.006593 0.001275
2.59611 13.16801 7.54179 0.005353 -0.000485 0.001423
5.43706 6.22614 9.68161 0.002986 0.001346 0.002638
8.90494 3.30303 11.97011 -0.007325 0.000651 -0.001391
10.26395 7.72844 0.79439 -0.002775 -0.012100 0.008137
12.01437 9.45600 0.89660 0.008016 -0.004339 0.010416
10.23859 11.47749 11.07640 0.001097 0.010576 -0.011180
8.49736 9.73779 10.93687 -0.002308 0.002499 -0.007981
1.28247 11.83884 0.15744 -0.012694 0.001681 -0.009096
1.82462 12.52973 2.47800 0.000365 -0.000241 0.007762
11.08589 13.08410 3.26309 -0.003734 0.001358 0.003188
10.54258 12.29765 0.98656 0.009049 -0.001437 -0.004502
1.48688 1.80559 7.65877 0.004388 0.001869 0.001094
10.90213 12.23622 7.73350 -0.000938 0.004064 0.002389
9.78915 1.12891 11.97384 -0.014335 -0.014392 -0.023131
9.13966 1.91258 0.66989 0.002055 -0.005140 0.004557
13.26792 2.67290 1.61672 -0.012484 0.003059 0.013056
0.46951 1.84106 12.93387 -0.000071 -0.002020 0.001246
8.92142 4.07196 1.16414 -0.003028 0.004008 -0.014956
7.01029 5.23897 2.22701 -0.013893 0.011551 -0.010287
8.49948 4.14846 6.10960 -0.002347 -0.001034 0.015445
10.39833 2.92482 5.03693 -0.009819 0.007592 -0.008295
7.23917 9.09530 7.22987 -0.002359 0.000559 -0.001556
3.12864 6.13359 7.18256 0.003312 0.002753 -0.009679
1.09446 10.12188 9.31185 0.004901 -0.002261 0.003911
13.40424 12.11551 9.97305 0.010479 0.000292 0.000021
3.57417 0.29516 11.57377 -0.011368 -0.009308 -0.007895
4.73928 11.64860 11.05248 -0.017070 -0.001047 -0.001016
13.28063 3.36074 11.25878 -0.007932 0.011005 0.027900
11.52432 3.44064 9.49897 -0.003063 0.003933 -0.003855
1.16278 4.97988 6.93328 -0.002032 -0.004999 0.000661
2.92285 4.34407 8.55115 0.001397 -0.003248 -0.007128
11.80339 7.26647 3.76148 -0.003867 -0.003792 0.003827
9.74166 8.43235 8.26613 0.004472 -0.000100 -0.005915
7.79753 10.63954 2.48473 0.000339 -0.008752 -0.007978
6.39650 12.54477 1.74461 -0.000339 -0.005831 -0.002776
7.87288 1.43415 5.02571 0.001064 0.001369 0.002068
9.28237 12.98991 5.77415 0.014636 0.005699 0.008663
4.05884 2.74016 3.07275 0.006914 0.001102 0.026834
2.84176 3.46680 1.01734 0.012172 0.000077 0.010853
5.81819 1.50235 12.12823 -0.004470 0.004243 -0.015273
7.05429 0.84641 0.61078 0.005192 -0.007350 -0.005560
11.31170 6.59820 10.41311 -0.007676 -0.003041 -0.002570
3.70823 2.84961 12.30767 -0.006000 -0.004151 -0.002701
-----------------------------------------------------------------------------------
total drift: 0.001290 0.006051 0.047465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6398854260 eV
energy without entropy= -1428.6876219308 energy(sigma->0) = -1428.65579759
d Force = 0.6282994E-03[ 0.421E-03, 0.835E-03] d Energy = 0.6916382E-03-0.633E-04
d Force = 0.2047164E+00[ 0.205E+00, 0.204E+00] d Ewald = 0.2047174E+00-0.964E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000692 1 .order -0.000628 -0.000835 -0.000421
(g-gl).g = 0.392E-02 g.g = 0.388E-02 gl.gl = 0.600E-02
g(Force) = 0.388E-02 g(Stress)= 0.000E+00 ortho = 0.275E-03
gamma = 0.65292
trial = 0.20558
opt step = 0.29573 (harmonic = 0.41476) maximal distance =0.00238282
next E = -1428.639983 (d E = -0.00079)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1131740E-03 (-0.5061374E-02)
number of electron 692.0000006 magnetization
augmentation part 29.5138308 magnetization
free energy = -0.142863999893E+04 energy without entropy= -0.142868771914E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8592514E-04 (-0.1075385E-03)
number of electron 692.0000006 magnetization
augmentation part 29.5138460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9684
0.9684
free energy = -0.142864008486E+04 energy without entropy= -0.142868778247E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 117( 3) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.6116752E-05 (-0.2333025E-05)
number of electron 692.0000006 magnetization
augmentation part 29.5138460 magnetization
free energy = -0.142864007874E+04 energy without entropy= -0.142868778233E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1519 2 -55.2498 3 -55.2670 4 -57.1735 5 -55.1150
6 -55.3208 7 -55.3343 8 -55.2199 9 -57.2607 10 -57.2837
11 -55.3742 12 -54.4539 13 -54.3360 14 -55.8875 15 -54.3880
16 -54.5056 17 -55.6902 18 -54.2680 19 -54.3699 20 -55.4061
21 -54.4233 22 -54.2599 23 -57.4248 24 -55.5344 25 -55.5288
26 -57.4656 27 -55.4312 28 -55.5368 29 -55.5069 30 -55.3552
31 -57.4041 32 -57.4425 33 -55.3179 34 -54.1292 35 -54.0787
36 -55.4442 37 -53.8939 38 -54.1528 39 -55.5855 40 -54.1503
41 -54.3218 42 -55.2677 43 -54.2799 44 -54.1385 45 -57.3224
46 -55.3486 47 -55.4265 48 -57.3100 49 -55.2925 50 -55.4986
51 -55.2722 52 -55.2178 53 -56.9591 54 -57.5106 55 -55.3787
56 -54.2080 57 -54.2997 58 -55.7116 59 -54.1814 60 -54.2799
61 -55.9864 62 -54.3956 63 -54.5665 64 -55.4097 65 -54.6684
66 -54.5120 67 -57.2289 68 -55.3976 69 -55.3950 70 -57.2865
71 -55.2397 72 -55.3390 73 -55.3880 74 -55.3183 75 -57.3264
76 -57.1704 77 -55.3174 78 -54.1843 79 -54.2397 80 -55.7611
81 -54.1487 82 -54.1964 83 -56.4713 84 -55.0565 85 -55.0458
86 -56.0664 87 -55.2009 88 -54.6406 89 -57.8920 90 -55.6195
91 -55.6232 92 -57.7378 93 -55.4301 94 -55.4594 95 -55.4383
96 -55.4187 97 -57.3601 98 -57.3100 99 -55.4516 100 -54.5473
101 -54.4334 102 -55.8750 103 -54.3190 104 -54.5250 105 -55.4689
106 -53.7942 107 -53.8585 108 -53.6475 109 -53.9763 110 -54.0527
111 -70.2717 112 -70.6430 113 -70.9041 114 -70.8715 115 -70.7027
116 -70.5786 117 -70.6053 118 -70.6973 119 -71.2075 120 -70.8110
121 -77.2798 122 -75.8411 123 -75.8197 124 -75.9624 125 -76.0183
126 -76.8762 127 -76.0999 128 -76.1849 129 -76.1420 130 -76.1467
131 -77.3040 132 -76.1003 133 -75.9449 134 -75.5387 135 -75.7711
136 -77.1970 137 -75.8606 138 -76.0216 139 -76.0093 140 -75.8814
141 -77.1429 142 -76.7110 143 -76.4650 144 -76.0742 145 -76.0012
146 -37.9663 147 -38.1331 148 -37.6386 149 -37.6454 150 -37.7709
151 -37.7832 152 -37.4843 153 -37.5246 154 -37.7672 155 -37.6656
156 -38.4084 157 -38.2183 158 -37.2864 159 -37.4161 160 -36.9870
161 -37.2985 162 -37.3388 163 -37.4358 164 -37.5809 165 -37.4510
166 -38.3059 167 -38.1315 168 -37.2457 169 -37.7302 170 -37.4169
171 -37.4444 172 -37.6433 173 -37.7349 174 -38.0374 175 -37.8610
176 -38.1843 177 -38.2668 178 -37.2773 179 -37.6865 180 -37.3810
181 -37.2045 182 -37.9073 183 -38.1218 184 -38.1977 185 -37.7578
186 -38.3402 187 -38.3728 188 -37.7090 189 -37.7497 190 -37.6051
191 -37.8213 192 -36.8921 193 -37.0553 194 -37.3179 195 -37.5833
196 -39.8406 197 -36.8015
E-fermi : -0.3968 XC(G=0): -7.3456 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0032 2.00000
2 -22.6844 2.00000
3 -22.6813 2.00000
4 -22.6221 2.00000
5 -22.6162 2.00000
6 -22.5694 2.00000
7 -22.5670 2.00000
8 -22.5424 2.00000
9 -22.4816 2.00000
10 -22.4492 2.00000
11 -22.4139 2.00000
12 -22.3982 2.00000
13 -22.3481 2.00000
14 -22.2994 2.00000
15 -22.2278 2.00000
16 -22.0970 2.00000
17 -22.0797 2.00000
18 -21.9859 2.00000
19 -21.9351 2.00000
20 -21.9101 2.00000
21 -21.8784 2.00000
22 -21.8636 2.00000
23 -21.7995 2.00000
24 -21.7428 2.00000
25 -21.5076 2.00000
26 -20.2901 2.00000
27 -19.9515 2.00000
28 -19.8847 2.00000
29 -19.8831 2.00000
30 -19.7776 2.00000
31 -19.7501 2.00000
32 -19.7369 2.00000
33 -19.6963 2.00000
34 -19.6519 2.00000
35 -19.3866 2.00000
36 -18.1739 2.00000
37 -18.1014 2.00000
38 -17.9794 2.00000
39 -17.9326 2.00000
40 -17.7628 2.00000
41 -17.2902 2.00000
42 -17.1377 2.00000
43 -17.1219 2.00000
44 -16.9806 2.00000
45 -16.9117 2.00000
46 -16.8537 2.00000
47 -16.7677 2.00000
48 -16.6920 2.00000
49 -16.5951 2.00000
50 -16.4075 2.00000
51 -16.0285 2.00000
52 -15.9577 2.00000
53 -15.8618 2.00000
54 -15.7573 2.00000
55 -15.6322 2.00000
56 -15.3700 2.00000
57 -15.2840 2.00000
58 -15.2509 2.00000
59 -15.0702 2.00000
60 -15.0176 2.00000
61 -14.9992 2.00000
62 -14.7887 2.00000
63 -14.7576 2.00000
64 -14.7278 2.00000
65 -14.4277 2.00000
66 -14.3395 2.00000
67 -14.2920 2.00000
68 -14.2345 2.00000
69 -14.1997 2.00000
70 -14.1812 2.00000
71 -14.0952 2.00000
72 -14.0281 2.00000
73 -13.9927 2.00000
74 -13.9752 2.00000
75 -13.9315 2.00000
76 -13.8713 2.00000
77 -13.7154 2.00000
78 -13.6464 2.00000
79 -13.4946 2.00000
80 -13.3863 2.00000
81 -13.0485 2.00000
82 -12.9266 2.00000
83 -12.8950 2.00000
84 -12.7851 2.00000
85 -12.6645 2.00000
86 -12.5735 2.00000
87 -12.5515 2.00000
88 -12.5093 2.00000
89 -12.4508 2.00000
90 -12.2901 2.00000
91 -12.1786 2.00000
92 -12.0089 2.00000
93 -11.9662 2.00000
94 -11.7537 2.00000
95 -11.7036 2.00000
96 -11.6271 2.00000
97 -11.4727 2.00000
98 -11.4577 2.00000
99 -11.3288 2.00000
100 -11.2073 2.00000
101 -11.1715 2.00000
102 -11.0738 2.00000
103 -11.0465 2.00000
104 -10.9956 2.00000
105 -10.9875 2.00000
106 -10.8998 2.00000
107 -10.8336 2.00000
108 -10.6964 2.00000
109 -10.6600 2.00000
110 -10.5735 2.00000
111 -10.5506 2.00000
112 -10.5318 2.00000
113 -10.4235 2.00000
114 -10.3805 2.00000
115 -10.3439 2.00000
116 -10.2724 2.00000
117 -10.2665 2.00000
118 -10.2091 2.00000
119 -10.1836 2.00000
120 -10.1135 2.00000
121 -10.0565 2.00000
122 -10.0079 2.00000
123 -9.9213 2.00000
124 -9.8013 2.00000
125 -9.7141 2.00000
126 -9.5793 2.00000
127 -9.4775 2.00000
128 -9.4180 2.00000
129 -9.3317 2.00000
130 -9.2212 2.00000
131 -9.1765 2.00000
132 -9.1201 2.00000
133 -9.1077 2.00000
134 -9.0464 2.00000
135 -8.9507 2.00000
136 -8.8637 2.00000
137 -8.8187 2.00000
138 -8.7999 2.00000
139 -8.7899 2.00000
140 -8.7134 2.00000
141 -8.7050 2.00000
142 -8.4677 2.00000
143 -8.4014 2.00000
144 -8.3577 2.00000
145 -8.2866 2.00000
146 -8.1468 2.00000
147 -8.1103 2.00000
148 -8.0754 2.00000
149 -8.0176 2.00000
150 -7.9034 2.00000
151 -7.8701 2.00000
152 -7.8509 2.00000
153 -7.8026 2.00000
154 -7.7824 2.00000
155 -7.7150 2.00000
156 -7.6751 2.00000
157 -7.6291 2.00000
158 -7.5765 2.00000
159 -7.5347 2.00000
160 -7.4288 2.00000
161 -7.3970 2.00000
162 -7.3448 2.00000
163 -7.3025 2.00000
164 -7.2171 2.00000
165 -7.1919 2.00000
166 -7.1567 2.00000
167 -7.1459 2.00000
168 -7.1221 2.00000
169 -7.1187 2.00000
170 -7.1048 2.00000
171 -7.0529 2.00000
172 -7.0307 2.00000
173 -7.0176 2.00000
174 -7.0023 2.00000
175 -6.9639 2.00000
176 -6.9353 2.00000
177 -6.9132 2.00000
178 -6.8922 2.00000
179 -6.8545 2.00000
180 -6.8257 2.00000
181 -6.8164 2.00000
182 -6.8011 2.00000
183 -6.7498 2.00000
184 -6.7433 2.00000
185 -6.6913 2.00000
186 -6.6832 2.00000
187 -6.6633 2.00000
188 -6.6343 2.00000
189 -6.5887 2.00000
190 -6.5680 2.00000
191 -6.5219 2.00000
192 -6.4830 2.00000
193 -6.4640 2.00000
194 -6.4395 2.00000
195 -6.3978 2.00000
196 -6.3882 2.00000
197 -6.3786 2.00000
198 -6.3622 2.00000
199 -6.3389 2.00000
200 -6.2965 2.00000
201 -6.2730 2.00000
202 -6.2264 2.00000
203 -6.1935 2.00000
204 -6.1773 2.00000
205 -6.1462 2.00000
206 -6.1234 2.00000
207 -6.1094 2.00000
208 -6.1058 2.00000
209 -6.0548 2.00000
210 -6.0251 2.00000
211 -6.0047 2.00000
212 -5.9973 2.00000
213 -5.9552 2.00000
214 -5.9438 2.00000
215 -5.9201 2.00000
216 -5.9115 2.00000
217 -5.8920 2.00000
218 -5.8694 2.00000
219 -5.8544 2.00000
220 -5.8307 2.00000
221 -5.7995 2.00000
222 -5.7720 2.00000
223 -5.7536 2.00000
224 -5.7131 2.00000
225 -5.6874 2.00000
226 -5.6815 2.00000
227 -5.6401 2.00000
228 -5.6220 2.00000
229 -5.5810 2.00000
230 -5.5490 2.00000
231 -5.5341 2.00000
232 -5.5168 2.00000
233 -5.5142 2.00000
234 -5.4605 2.00000
235 -5.4515 2.00000
236 -5.4018 2.00000
237 -5.3810 2.00000
238 -5.3602 2.00000
239 -5.3277 2.00000
240 -5.3072 2.00000
241 -5.2862 2.00000
242 -5.2602 2.00000
243 -5.2389 2.00000
244 -5.2011 2.00000
245 -5.1892 2.00000
246 -5.1714 2.00000
247 -5.1205 2.00000
248 -5.1075 2.00000
249 -5.0916 2.00000
250 -5.0836 2.00000
251 -5.0579 2.00000
252 -5.0116 2.00000
253 -4.9796 2.00000
254 -4.9619 2.00000
255 -4.9443 2.00000
256 -4.9194 2.00000
257 -4.8550 2.00000
258 -4.8421 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3841.50623 104.51031 -2811.21722 -142.69359 2267.27471 1180.98232
Hartree 6011.11709 9688.70552 6610.57140 -286.25253 1160.94773 242.45169
E(xc) -2772.91534 -2774.64404 -2771.90633 1.08652 5.78140 5.01788
Local -10805.24195-18517.06135-12480.37890 457.68331 -3356.70740 -1341.00638
n-local -1259.65171 -1258.91186 -1258.65267 -8.32922 0.23262 -5.34194
augment 137.10146 139.35079 140.84022 -0.39114 2.27288 0.16598
Kinetic 11615.30896 11706.63148 11657.05575 -19.20465 -80.86428 -77.81943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9733317 -15.6047615 -17.8733682 1.8986917 -1.0623472 4.4501196
in kB -13.0262902 -10.1771780 -11.6567273 1.2382966 -0.6928460 2.9022974
external PRESSURE = -11.6200652 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.377E+02 0.219E+02 0.619E+02 -.412E+02 -.225E+02 -.666E+02 0.349E+01 0.612E+00 0.466E+01 -.551E-04 -.521E-03 -.354E-05
-.546E+00 -.463E+02 -.376E+02 0.456E+00 0.513E+02 0.405E+02 0.925E-01 -.507E+01 -.294E+01 -.806E-04 0.242E-03 0.392E-03
-.271E+02 -.341E+02 -.469E+02 0.304E+02 0.346E+02 0.517E+02 -.328E+01 -.468E+00 -.482E+01 0.203E-03 -.193E-04 0.133E-03
0.377E+02 -.161E+02 -.440E+02 -.397E+02 0.176E+02 0.495E+02 0.196E+01 -.146E+01 -.538E+01 -.103E-02 0.213E-04 0.183E-03
0.444E+02 -.298E+02 -.175E+02 -.492E+02 0.329E+02 0.180E+02 0.479E+01 -.312E+01 -.511E+00 -.372E-03 0.280E-03 -.559E-03
-.131E+02 0.263E+02 0.253E+02 0.152E+02 -.279E+02 -.304E+02 -.209E+01 0.160E+01 0.510E+01 0.499E-03 0.467E-03 -.130E-05
-.394E+02 0.368E+02 0.214E+02 0.444E+02 -.398E+02 -.220E+02 -.493E+01 0.295E+01 0.559E+00 0.194E-03 0.693E-04 -.300E-03
0.548E+02 0.341E+01 0.316E+02 -.603E+02 -.529E+01 -.359E+02 0.552E+01 0.188E+01 0.437E+01 0.205E-03 0.646E-03 0.585E-04
0.107E+02 -.182E+02 0.161E+02 -.137E+02 0.200E+02 -.210E+02 0.300E+01 -.177E+01 0.484E+01 0.500E-03 0.308E-03 -.346E-03
-----------------------------------------------------------------------------------------------
0.114E+02 0.378E+01 0.594E+02 0.554E-12 -.131E-11 -.309E-12 -.114E+02 -.378E+01 -.594E+02 0.211E-01 0.303E-02 0.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62391 5.97162 11.95474 0.009044 -0.005145 0.011580
0.30893 6.67945 12.56261 -0.001782 -0.003305 -0.001985
0.40040 7.94911 11.97338 0.002166 -0.004259 -0.003984
12.79635 8.05539 10.93512 0.009640 -0.009534 0.008539
1.32310 8.89586 12.40426 0.003017 -0.010223 0.010625
2.12622 8.49021 13.46444 0.003712 0.011151 -0.000129
2.04297 7.21416 0.50184 -0.001759 -0.003414 0.005886
1.13939 6.25647 0.05702 0.007045 0.009130 0.002669
2.87985 7.19582 1.72866 -0.007888 0.005263 -0.000966
3.01738 9.32694 0.76650 -0.004542 -0.000634 -0.001566
3.64230 9.10067 3.14544 -0.000563 -0.003184 -0.010209
4.58665 10.11524 3.28509 0.022004 0.009986 -0.008414
4.68289 10.82625 4.48253 0.015731 0.013396 -0.017842
3.82741 10.50089 5.53229 -0.001546 0.010995 0.017977
2.88528 9.47348 5.39987 -0.028597 -0.014081 0.005248
2.79228 8.77434 4.21100 -0.017551 -0.011132 -0.004235
4.48258 12.29471 7.05909 -0.008374 0.001253 -0.002384
5.87076 12.39372 7.09583 -0.004744 0.007675 0.006254
6.45109 0.04644 7.68235 0.005987 0.000047 -0.008875
5.63938 1.05081 8.21121 0.000759 -0.011570 0.012287
4.24718 0.95804 8.13172 -0.002354 0.005997 0.001129
3.67352 13.31229 7.55167 0.004650 -0.003593 -0.000278
7.16290 2.06452 9.94125 -0.002311 -0.007502 0.008452
7.29399 3.43970 10.49594 0.001445 0.005054 0.010135
6.36232 4.26137 9.85339 0.001528 -0.007617 -0.000766
5.68466 3.46310 8.80995 -0.000091 0.004697 0.005591
6.17571 5.60039 10.18020 0.006543 0.003055 -0.001769
7.03957 6.08163 11.15549 -0.004308 0.017140 -0.001320
7.99490 5.26964 11.77165 0.002384 0.004465 -0.001824
8.14440 3.91695 11.48746 0.003315 0.000932 0.001333
8.85372 6.12581 12.61874 -0.003192 0.004160 -0.005183
7.24512 7.47858 11.61970 0.001431 0.006412 0.004283
9.29479 8.58127 12.59679 0.003355 -0.020780 -0.000924
10.26832 8.52840 0.06231 -0.005244 0.001381 0.001820
11.26284 9.49550 0.11039 0.002632 0.018047 -0.004718
11.26524 10.53922 12.72644 0.011377 0.002844 -0.000044
10.25976 10.63644 11.76542 0.008132 -0.000828 -0.001766
9.27649 9.65559 11.69353 0.007428 0.004652 -0.002502
12.61229 11.97699 0.45522 0.010390 -0.002190 -0.006892
0.47796 12.10318 0.84337 0.004760 -0.002968 0.010986
0.78529 12.50020 2.15049 0.005528 -0.000864 -0.000166
13.21805 12.80376 3.03271 0.004994 0.008301 -0.017743
11.88876 12.78723 2.58859 -0.015166 -0.000972 0.009494
11.57997 12.36004 1.31336 -0.003651 0.007572 0.008060
12.54326 12.32526 5.32168 0.002556 -0.004914 -0.005143
12.59925 13.03411 6.60539 -0.002755 0.007071 0.006531
0.19195 0.47279 6.54694 0.004089 -0.005876 -0.006365
0.68142 0.52500 5.12495 0.005430 -0.006324 0.002257
0.61540 1.15367 7.68496 -0.019634 -0.005372 0.002689
13.30936 0.95523 8.82996 0.009466 0.002984 -0.001788
12.13768 0.20368 8.80024 0.013124 -0.000720 -0.014681
11.77051 12.89701 7.70767 -0.001996 0.003039 -0.005581
11.43876 0.31601 10.09255 0.000671 0.000110 0.003817
0.04021 1.47955 10.24435 -0.004367 0.005056 0.003723
11.90711 1.47693 12.25416 -0.006425 -0.009953 0.014120
10.55713 1.49669 12.65055 -0.009411 -0.008327 -0.013386
10.18944 1.94489 0.38012 0.001085 -0.003331 -0.010667
11.16045 2.40602 1.26976 -0.000813 0.010584 0.011792
12.50676 2.36066 0.89984 0.015174 -0.001378 -0.006183
12.88114 1.88796 13.18349 0.004358 -0.005651 -0.014570
9.76355 3.39909 3.03476 0.014935 -0.008721 0.001633
8.80227 4.03590 2.24290 -0.000629 -0.003331 -0.016303
7.73703 4.71114 2.84485 -0.001423 -0.003292 0.004853
7.62110 4.75370 4.23242 -0.002891 0.010073 0.003237
8.57830 4.10018 5.02151 -0.003649 0.004968 0.000985
9.63818 3.42284 4.43209 0.001410 -0.005115 0.004284
5.38886 5.36928 5.41116 0.000055 -0.002983 0.001210
5.11254 6.50775 6.36155 -0.005486 -0.006368 -0.006737
6.22081 7.36317 6.35288 -0.003768 -0.000088 -0.003928
7.16815 6.87533 5.32829 0.003183 0.003029 0.010145
6.36570 8.44335 7.21990 -0.008886 -0.001688 -0.000475
5.29584 8.64841 8.07906 0.000060 0.005536 0.000157
4.14486 7.85853 8.04300 -0.005580 -0.000387 -0.004355
4.02094 6.75532 7.19496 0.001565 0.006301 0.004636
3.14473 8.47516 8.96142 -0.005821 -0.004779 -0.002550
5.09532 9.74909 9.05093 -0.009031 -0.013979 -0.001169
3.03578 10.76432 10.03875 -0.002152 -0.004978 -0.002402
1.67110 10.92043 9.77125 -0.004067 -0.002412 -0.002449
1.00363 12.08868 10.13052 0.005270 -0.000664 0.001695
1.71113 13.16456 10.67504 -0.001431 -0.001054 0.001712
3.04217 12.96560 11.05709 -0.000933 -0.002287 0.006437
3.69757 11.76927 10.76575 0.004042 0.005460 0.005787
1.52448 3.60145 10.05541 -0.013470 -0.004977 0.010022
0.11493 3.05415 10.24380 0.007000 -0.002864 -0.043244
12.57882 3.59344 9.27354 0.009078 0.003489 -0.004606
12.96578 4.29720 8.18367 0.006985 0.001544 -0.001616
0.90148 4.50351 7.87862 -0.001828 -0.006395 -0.000274
1.87084 4.14307 8.75039 -0.011564 -0.006038 -0.013031
11.08381 5.87489 7.98738 0.002846 0.010101 -0.003411
10.87146 6.99713 7.06721 -0.006562 -0.000623 -0.008235
11.50610 6.70364 5.85124 0.002283 -0.001718 -0.013327
12.28638 5.45465 6.03593 -0.015294 0.003838 0.016149
11.37675 7.52307 4.73192 -0.002892 -0.007283 0.005399
10.62227 8.67241 4.94466 -0.008251 -0.000518 0.000992
10.10583 9.01083 6.19737 -0.003439 -0.007005 0.005674
10.18909 8.18159 7.30386 -0.002856 -0.012014 0.007597
9.32842 10.25780 6.07069 -0.005585 0.014308 0.007499
10.08577 9.65296 3.96383 0.010091 -0.003716 0.006621
8.61227 11.68813 4.18433 -0.009189 -0.003369 -0.006055
7.82495 11.57977 3.03422 0.000614 -0.004159 -0.005349
7.04549 12.65672 2.61175 -0.011660 0.019939 -0.005848
7.05485 0.37661 3.35311 0.009182 -0.009983 -0.000301
7.88414 0.49633 4.47441 -0.001968 -0.003961 -0.003423
8.66295 12.90010 4.88493 -0.007382 0.011755 0.005424
5.60159 1.73519 1.95553 0.003015 0.002095 0.034005
4.42251 2.47571 2.07975 -0.002721 -0.002031 -0.007666
3.75569 2.87702 0.92558 -0.025569 0.001748 -0.005428
4.24561 2.53499 13.19978 0.005365 0.000293 0.014970
5.42335 1.79505 13.10132 0.023638 -0.025086 -0.026382
6.12187 1.40124 0.70423 -0.010696 0.004859 -0.018660
12.08751 6.85730 11.03147 0.001861 0.016766 -0.007875
3.37996 8.51501 1.87644 0.011251 -0.000323 -0.010957
6.19750 2.15764 8.90458 0.008174 0.003582 -0.001802
8.43217 7.46512 12.39494 0.005855 -0.001738 -0.001553
13.38597 13.01719 4.43208 -0.002821 -0.003476 0.019046
12.26518 1.05700 10.93833 -0.003996 0.007645 -0.005844
6.69813 5.62735 4.89903 0.004861 -0.006127 -0.006495
3.74151 9.64536 9.49606 0.001161 0.005962 0.001994
12.04199 5.03228 7.38836 0.015032 -0.007611 -0.011501
9.29793 10.56620 4.70711 0.003808 -0.006890 0.008536
3.80051 11.12285 6.75462 -0.006862 -0.001098 0.019356
12.20715 4.84587 12.19598 -0.003557 -0.008669 0.007403
12.55268 8.95685 10.14570 -0.005750 -0.000671 -0.005296
3.06978 6.27357 2.50689 -0.000290 0.000747 0.007210
3.33666 10.49520 0.61177 0.000419 -0.008087 0.005353
12.29824 11.47891 12.73592 0.010840 0.002598 -0.018899
7.71228 1.04169 10.31224 -0.002389 0.005695 0.004227
4.84910 3.84195 8.00010 0.007742 -0.001042 -0.001528
9.76740 5.76501 13.34340 -0.005064 0.005417 -0.001324
6.55085 8.45465 11.37775 0.008500 0.005002 0.001442
10.91200 2.79092 2.57908 0.013698 -0.002969 0.014043
11.92581 11.29807 5.07433 -0.001223 -0.000160 -0.002415
1.52318 1.25153 4.62936 0.002407 0.002334 0.001104
10.32633 13.32763 10.34006 -0.000415 0.010412 0.004741
2.31691 3.64884 11.00289 0.005872 0.001341 -0.009910
1.21309 0.98182 10.89070 0.009685 -0.010660 0.003254
4.69156 4.41856 5.12432 0.001353 0.004949 -0.008455
8.17173 7.43134 4.90298 -0.009177 -0.007646 -0.008987
2.01069 8.06602 9.18301 -0.001289 0.003721 0.007778
5.90178 10.59838 9.38064 0.003188 0.006881 0.008211
6.24573 1.45914 3.14874 -0.002703 0.020661 0.016852
10.54126 5.67619 9.07324 -0.004326 0.000358 -0.005583
13.02117 4.88088 5.25167 0.001326 -0.008249 0.000225
8.77764 10.87940 6.97653 0.001075 -0.005074 -0.009687
10.22553 9.66860 2.75573 0.000334 -0.003943 -0.000773
1.37035 9.89836 11.98430 0.000921 0.000432 0.000261
1.04027 5.27566 0.52310 -0.004689 0.001459 -0.001937
5.22563 10.37826 2.44526 0.003978 -0.001569 -0.012826
5.40286 11.63755 4.57636 -0.007147 -0.005432 0.003481
2.20458 9.26399 6.22553 0.006166 0.006765 0.007053
2.04081 7.99336 4.09583 0.003332 0.005622 0.004988
6.51329 11.58892 6.74658 0.006688 -0.000768 0.001536
7.53462 0.09990 7.77710 0.000838 0.009194 0.004318
3.62347 1.73558 8.56648 0.000764 0.008784 0.002615
2.59625 13.16817 7.54193 0.001914 -0.001081 0.001337
5.43760 6.22641 9.68122 0.002113 0.002540 0.001723
8.90471 3.30310 11.97057 -0.008466 0.001950 -0.001691
10.26391 7.72879 0.79454 -0.002754 -0.010585 0.007291
12.01447 9.45630 0.89680 0.006454 -0.004397 0.009378
10.23931 11.47749 11.07596 0.000621 0.008992 -0.010809
8.49796 9.73787 10.93640 -0.001780 0.002222 -0.007716
1.28282 11.83881 0.15753 -0.011145 0.000721 -0.011029
1.82488 12.52968 2.47807 0.001696 -0.000216 0.008320
11.08600 13.08426 3.26290 -0.001857 0.000577 0.001793
10.54293 12.29782 0.98628 0.006767 -0.001689 -0.006469
1.48693 1.80533 7.65884 0.005758 0.002864 0.001324
10.90193 12.23621 7.73329 0.000299 0.005193 0.002379
9.78891 1.12896 11.97368 -0.012142 -0.012904 -0.020183
9.13958 1.91272 0.66979 0.000801 -0.004942 0.005643
13.26784 2.67282 1.61668 -0.012173 0.003267 0.013658
0.46947 1.84094 12.93386 -0.001233 -0.001718 0.001864
8.92128 4.07190 1.16393 -0.002866 0.003875 -0.016289
7.01001 5.23882 2.22669 -0.013226 0.010966 -0.009881
8.49929 4.14862 6.10949 -0.002884 -0.000519 0.016991
10.39821 2.92514 5.03675 -0.006937 0.005471 -0.004991
7.23890 9.09518 7.22963 -0.001210 0.000854 -0.002111
3.12842 6.13359 7.18240 0.001299 0.001336 -0.009590
1.09420 10.12170 9.31176 0.006048 -0.000401 0.005145
13.40405 12.11537 9.97302 0.011361 0.000561 0.000483
3.57394 0.29492 11.57370 -0.010329 -0.007706 -0.006510
4.73902 11.64842 11.05243 -0.014804 -0.001207 -0.000137
13.28101 3.36066 11.25877 -0.008776 0.011717 0.030042
11.52444 3.44066 9.49924 -0.004331 0.004143 -0.003817
1.16266 4.97953 6.93295 -0.003620 -0.007464 0.005054
2.92292 4.34351 8.55056 0.003422 -0.003232 -0.006919
11.80322 7.26628 3.76148 -0.004702 -0.003282 0.005765
9.74160 8.43240 8.26624 0.005059 -0.000928 -0.005870
7.79757 10.63941 2.48489 0.000449 -0.006560 -0.006728
6.39658 12.54475 1.74459 0.001589 -0.005412 -0.000571
7.87308 1.43418 5.02576 0.001901 0.002454 0.003524
9.28245 12.98986 5.77433 0.014314 0.005307 0.008368
4.05929 2.74043 3.07306 0.005982 0.001899 0.029008
2.84183 3.46690 1.01784 0.012500 -0.000387 0.010518
5.81765 1.50197 12.12808 -0.005794 0.004944 -0.009579
7.05415 0.84629 0.61056 0.003071 -0.006188 -0.003660
11.31188 6.59789 10.41319 -0.006600 -0.002633 -0.001413
3.70771 2.84936 12.30793 -0.005050 -0.004806 -0.001347
-----------------------------------------------------------------------------------
total drift: -0.009731 0.003478 0.026489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6400787396 eV
energy without entropy= -1428.6877823344 energy(sigma->0) = -1428.65597994
d Force = 0.1750390E-03[ 0.165E-03, 0.185E-03] d Energy = 0.1933135E-03-0.183E-04
d Force = 0.9014311E-01[ 0.903E-01, 0.900E-01] d Ewald = 0.9014260E-01 0.504E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1144997E-03 (-0.1995241E-01)
number of electron 692.0000006 magnetization
augmentation part 29.5132496 magnetization
free energy = -0.142863997036E+04 energy without entropy= -0.142868754778E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3200027E-03 (-0.4098661E-03)
number of electron 692.0000006 magnetization
augmentation part 29.5132774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
0.9938
free energy = -0.142864029036E+04 energy without entropy= -0.142868789498E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2313312E-04 (-0.1047361E-04)
number of electron 692.0000006 magnetization
augmentation part 29.5132566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
0.9814 2.0493
free energy = -0.142864026723E+04 energy without entropy= -0.142868786799E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 118( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3992973E-06 (-0.5038439E-05)
number of electron 692.0000006 magnetization
augmentation part 29.5132566 magnetization
free energy = -0.142864026763E+04 energy without entropy= -0.142868782006E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1509 2 -55.2493 3 -55.2668 4 -57.1736 5 -55.1152
6 -55.3208 7 -55.3343 8 -55.2197 9 -57.2608 10 -57.2841
11 -55.3752 12 -54.4549 13 -54.3369 14 -55.8880 15 -54.3889
16 -54.5070 17 -55.6906 18 -54.2686 19 -54.3705 20 -55.4070
21 -54.4239 22 -54.2605 23 -57.4247 24 -55.5342 25 -55.5288
26 -57.4657 27 -55.4310 28 -55.5369 29 -55.5071 30 -55.3551
31 -57.4043 32 -57.4422 33 -55.3185 34 -54.1296 35 -54.0794
36 -55.4451 37 -53.8943 38 -54.1531 39 -55.5845 40 -54.1489
41 -54.3211 42 -55.2674 43 -54.2804 44 -54.1385 45 -57.3228
46 -55.3492 47 -55.4270 48 -57.3092 49 -55.2931 50 -55.4993
51 -55.2729 52 -55.2185 53 -56.9593 54 -57.5114 55 -55.3786
56 -54.2076 57 -54.2990 58 -55.7112 59 -54.1809 60 -54.2802
61 -55.9874 62 -54.3957 63 -54.5666 64 -55.4101 65 -54.6691
66 -54.5127 67 -57.2282 68 -55.3977 69 -55.3952 70 -57.2865
71 -55.2407 72 -55.3397 73 -55.3880 74 -55.3177 75 -57.3264
76 -57.1712 77 -55.3176 78 -54.1841 79 -54.2392 80 -55.7611
81 -54.1485 82 -54.1966 83 -56.4711 84 -55.0578 85 -55.0466
86 -56.0670 87 -55.2024 88 -54.6416 89 -57.8905 90 -55.6199
91 -55.6235 92 -57.7382 93 -55.4311 94 -55.4602 95 -55.4386
96 -55.4189 97 -57.3600 98 -57.3108 99 -55.4510 100 -54.5474
101 -54.4336 102 -55.8749 103 -54.3182 104 -54.5244 105 -55.4677
106 -53.7929 107 -53.8580 108 -53.6467 109 -53.9763 110 -54.0523
111 -70.2706 112 -70.6437 113 -70.9041 114 -70.8718 115 -70.7021
116 -70.5780 117 -70.6043 118 -70.6971 119 -71.2060 120 -70.8112
121 -77.2796 122 -75.8402 123 -75.8219 124 -75.9628 125 -76.0176
126 -76.8734 127 -76.0991 128 -76.1851 129 -76.1420 130 -76.1458
131 -77.3052 132 -76.1002 133 -75.9443 134 -75.5386 135 -75.7674
136 -77.1989 137 -75.8594 138 -76.0218 139 -76.0086 140 -75.8837
141 -77.1404 142 -76.7092 143 -76.4685 144 -76.0729 145 -76.0023
146 -37.9675 147 -38.1333 148 -37.6384 149 -37.6442 150 -37.7705
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3842.44558 103.69051 -2809.63907 -142.47018 2266.78442 1181.52069
Hartree 6010.46934 9688.21896 6611.63800 -286.16727 1160.72537 242.99694
E(xc) -2772.90288 -2774.63155 -2771.88802 1.08741 5.78069 5.01815
Local -10803.66222-18515.78437-12483.05706 457.38677 -3356.03983 -1342.14402
n-local -1259.61546 -1258.88956 -1258.63783 -8.32387 0.22796 -5.34115
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Kinetic 11615.22326 11706.61598 11656.89849 -19.23584 -80.84107 -77.82741
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0193881 -15.6146040 -18.0319576 1.8864330 -1.0880106 4.3890616
in kB -13.0563274 -10.1835971 -11.7601568 1.2303017 -0.7095833 2.8624764
external PRESSURE = -11.6666938 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.651E+02 0.125E+02 -.873E+01 -.707E+02 -.128E+02 0.103E+02 0.558E+01 0.202E+00 -.152E+01 -.578E-03 0.246E-03 0.146E-03
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-----------------------------------------------------------------------------------------------
0.114E+02 0.378E+01 0.594E+02 -.125E-11 -.281E-12 0.362E-12 -.114E+02 -.375E+01 -.594E+02 -.433E-01 -.254E-01 -.401E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62416 5.97132 11.95519 0.008605 -0.000546 0.007944
0.30906 6.67933 12.56300 0.002172 -0.011484 0.004604
0.40059 7.94870 11.97369 0.005969 0.009867 -0.007636
12.79665 8.05513 10.93531 0.008110 -0.026124 0.018679
1.32329 8.89575 12.40441 -0.001352 -0.018507 0.008443
2.12632 8.49009 13.46458 0.007066 0.019358 0.001466
2.04301 7.21436 0.50226 -0.004244 -0.014499 0.007769
1.13948 6.25643 0.05763 0.006951 0.015125 -0.000978
2.87972 7.19609 1.72927 -0.008741 0.008289 -0.006990
3.01748 9.32691 0.76661 -0.000402 0.010884 -0.002638
3.64221 9.10112 3.14561 -0.003514 -0.006253 -0.005061
4.58675 10.11542 3.28530 0.024393 0.018505 -0.002342
4.68288 10.82651 4.48297 0.020689 0.012368 -0.028008
3.82738 10.50124 5.53270 0.002502 0.015570 0.016809
2.88512 9.47420 5.40021 -0.035519 -0.026668 -0.001580
2.79204 8.77497 4.21118 -0.016964 -0.008062 0.003470
4.48275 12.29512 7.05940 -0.013176 -0.005816 -0.004963
5.87089 12.39389 7.09604 -0.003650 0.011312 0.007406
6.45134 0.04656 7.68253 0.002573 0.004071 -0.005422
5.63957 1.05090 8.21160 0.001003 -0.007752 0.010982
4.24726 0.95839 8.13206 0.006083 -0.003036 -0.003438
3.67359 13.31257 7.55190 0.013195 0.002776 0.002893
7.16268 2.06486 9.94209 0.002368 -0.021691 0.006564
7.29406 3.43997 10.49650 -0.003567 0.005722 0.005092
6.36281 4.26169 9.85342 -0.002193 0.000140 0.000229
5.68520 3.46352 8.80996 -0.002015 0.000981 -0.000470
6.17644 5.60100 10.17977 0.003493 -0.008392 -0.003917
7.03995 6.08210 11.15514 0.001573 0.023394 0.007186
7.99498 5.27015 11.77180 0.002663 0.000561 -0.001759
8.14418 3.91732 11.48803 0.010191 0.000446 0.006957
8.85385 6.12623 12.61886 -0.001742 0.006522 -0.004381
7.24571 7.47911 11.61933 -0.002746 0.007451 0.001575
9.29539 8.58168 12.59633 0.005682 -0.020023 0.006205
10.26861 8.52907 0.06242 -0.016125 -0.009277 -0.002375
11.26306 9.49589 0.11057 0.014777 0.033083 -0.010502
11.26602 10.53948 12.72608 0.012820 0.001026 0.003893
10.26070 10.63646 11.76471 0.019851 0.008892 0.005033
9.27748 9.65581 11.69288 -0.000600 -0.000585 -0.003015
12.61310 11.97712 0.45489 0.006351 -0.001466 -0.006273
0.47850 12.10301 0.84314 0.013941 0.005788 0.034191
0.78592 12.50018 2.15058 -0.008235 -0.003806 -0.013216
13.21836 12.80389 3.03254 0.013483 0.006028 -0.013808
11.88926 12.78735 2.58835 -0.026455 -0.005671 -0.008201
11.58060 12.36017 1.31255 0.002557 0.017126 0.038520
12.54316 12.32519 5.32164 0.003963 -0.006965 -0.014196
12.59920 13.03410 6.60527 -0.007619 0.000845 0.007292
0.19206 0.47243 6.54686 0.007418 0.002138 0.000963
0.68169 0.52471 5.12503 0.004085 -0.005969 -0.000499
0.61545 1.15342 7.68500 -0.025240 -0.011675 -0.000391
13.30921 0.95495 8.82990 0.015486 0.008823 -0.000561
12.13745 0.20366 8.80007 0.010159 -0.006568 -0.021225
11.77023 12.89697 7.70740 -0.000094 0.005106 -0.002757
11.43838 0.31604 10.09206 0.002483 0.006889 0.016599
0.04025 1.47941 10.24443 -0.011985 -0.002073 -0.001939
11.90676 1.47686 12.25390 -0.000161 -0.005150 0.022861
10.55679 1.49681 12.65045 -0.011103 -0.010301 -0.015963
10.18925 1.94512 0.38013 0.007246 -0.005164 -0.014550
11.16043 2.40618 1.26980 -0.011162 0.006041 0.002249
12.50651 2.36063 0.89983 0.024964 -0.001976 -0.011068
12.88098 1.88795 13.18347 -0.001735 -0.009858 -0.022574
9.76342 3.39914 3.03444 0.008949 -0.005294 0.009269
8.80193 4.03578 2.24240 0.005821 -0.006025 -0.009176
7.73662 4.71096 2.84419 -0.002620 -0.002692 0.015370
7.62066 4.75361 4.23196 -0.005086 0.014319 -0.000532
8.57787 4.10047 5.02137 -0.000797 0.001781 -0.006935
9.63785 3.42308 4.43203 -0.001961 -0.000890 -0.012499
5.38813 5.36922 5.41064 0.003343 -0.005955 -0.001406
5.11191 6.50768 6.36098 -0.010825 -0.009802 -0.003109
6.22009 7.36302 6.35238 0.002588 0.002371 -0.002480
7.16756 6.87533 5.32818 0.013051 -0.003343 -0.005009
6.36528 8.44306 7.21929 -0.020611 0.004041 0.012013
5.29524 8.64819 8.07868 0.015571 0.007959 -0.005217
4.14450 7.85826 8.04263 -0.011930 0.000691 0.000420
4.02041 6.75515 7.19462 0.008135 0.006659 0.000474
3.14431 8.47472 8.96115 -0.006283 -0.001496 -0.000914
5.09489 9.74896 9.05066 -0.017978 -0.023680 -0.005260
3.03539 10.76406 10.03864 -0.004325 -0.006319 -0.003127
1.67059 10.92017 9.77117 0.000719 -0.008875 -0.005158
1.00329 12.08838 10.13049 0.002101 0.000616 0.001220
1.71088 13.16412 10.67512 -0.007270 -0.000303 -0.001213
3.04179 12.96516 11.05712 0.000488 -0.000005 0.006387
3.69719 11.76898 10.76574 0.000928 -0.001333 0.001413
1.52454 3.60075 10.05450 0.021805 -0.002017 0.047666
0.11507 3.05391 10.24379 0.013176 -0.000895 -0.049885
12.57891 3.59335 9.27372 0.010518 0.003137 -0.005560
12.96576 4.29685 8.18355 -0.004749 0.001952 0.004730
0.90115 4.50273 7.87827 0.020132 0.001394 -0.006869
1.87117 4.14224 8.74976 -0.034397 -0.003162 -0.022429
11.08382 5.87497 7.98747 0.003147 -0.000571 0.005388
10.87142 6.99691 7.06739 -0.013374 0.010975 -0.005884
11.50580 6.70353 5.85144 0.006737 -0.004896 -0.019147
12.28601 5.45450 6.03582 -0.030311 0.012055 0.040744
11.37649 7.52276 4.73207 -0.006751 0.001049 0.003701
10.62198 8.67224 4.94506 -0.001749 -0.005920 -0.010785
10.10557 9.01064 6.19769 -0.000489 -0.006958 0.004953
10.18901 8.18144 7.30415 -0.002813 -0.013518 0.007696
9.32848 10.25766 6.07095 -0.013378 0.021078 0.015633
10.08565 9.65281 3.96402 0.007446 -0.002301 0.006337
8.61229 11.68801 4.18476 -0.012182 -0.001849 -0.012315
7.82505 11.57972 3.03448 0.001837 -0.008865 -0.005845
7.04579 12.65668 2.61183 -0.015785 0.029156 -0.004855
7.05527 0.37688 3.35327 0.011395 -0.017869 -0.002028
7.88468 0.49638 4.47475 -0.012430 -0.004206 -0.014766
8.66307 12.89998 4.88526 -0.003487 0.010879 0.009381
5.60185 1.73547 1.95566 0.000440 0.001659 0.043717
4.42282 2.47606 2.08039 0.000370 -0.004739 -0.019343
3.75569 2.87698 0.92627 -0.025869 0.004036 -0.008187
4.24510 2.53469 13.20014 0.003191 0.001060 0.020258
5.42274 1.79457 13.10151 0.026173 -0.024052 -0.034368
6.12157 1.40114 0.70450 -0.002977 0.000883 -0.035234
12.08776 6.85692 11.03183 -0.000922 0.017870 -0.011642
3.37988 8.51521 1.87682 0.011481 0.002545 -0.014673
6.19784 2.15797 8.90481 0.006611 0.001235 -0.000113
8.43258 7.46563 12.39469 0.006777 -0.002917 -0.000629
13.38623 13.01716 4.43208 -0.009095 -0.007930 0.017493
12.26491 1.05712 10.93805 -0.006401 0.004322 -0.006465
6.69751 5.62738 4.89847 0.005289 -0.006982 -0.003730
3.74107 9.64502 9.49589 0.002707 0.006803 0.001612
12.04166 5.03219 7.38864 0.024932 -0.009938 -0.021561
9.29782 10.56611 4.70742 0.007607 -0.011355 0.008781
3.80051 11.12314 6.75501 -0.004048 0.003145 0.020506
12.20752 4.84558 12.19639 -0.006010 -0.013101 0.008087
12.55283 8.95629 10.14593 -0.007505 0.012508 -0.014822
3.06950 6.27399 2.50759 0.001518 -0.004957 0.009412
3.33707 10.49522 0.61167 -0.004532 -0.020474 0.006981
12.29942 11.47927 12.73573 -0.004416 -0.011926 -0.031105
7.71152 1.04170 10.31346 -0.004607 0.015489 -0.000954
4.84996 3.84225 7.99960 0.009174 -0.001990 0.005251
9.76742 5.76554 13.34375 -0.006652 0.004277 -0.003849
6.55156 8.45523 11.37703 0.007630 0.003508 0.004152
10.91204 2.79108 2.57883 0.008251 0.001460 0.025028
11.92560 11.29808 5.07388 0.002771 0.005389 0.002089
1.52349 1.25125 4.62948 0.002407 0.004445 0.001664
10.32581 13.32818 10.33991 0.002015 0.007072 0.001355
2.31796 3.64789 11.00207 -0.026467 0.001471 -0.040678
1.21271 0.98123 10.89082 0.012815 -0.004543 0.005746
4.69081 4.41848 5.12378 0.004632 0.006580 -0.005821
8.17141 7.43106 4.90273 -0.017881 -0.009235 -0.000514
2.01027 8.06564 9.18286 0.000692 0.003958 0.007136
5.90114 10.59832 9.38018 0.011474 0.012280 0.011966
6.24630 1.45954 3.14879 -0.000220 0.016465 0.017947
10.54144 5.67598 9.07339 -0.007357 0.004754 -0.003613
13.02042 4.88063 5.25190 0.019657 -0.019766 -0.020126
8.77769 10.87936 6.97692 0.005175 -0.009726 -0.017203
10.22519 9.66854 2.75586 0.002299 -0.005114 0.004972
1.37056 9.89809 11.98424 0.000801 0.002197 -0.000281
1.04027 5.27579 0.52394 -0.004611 0.000151 -0.001613
5.22580 10.37850 2.44539 0.001835 -0.002611 -0.009240
5.40313 11.63777 4.57659 -0.010504 -0.008534 0.004163
2.20423 9.26490 6.22593 0.008509 0.006784 0.003678
2.04030 7.99414 4.09617 0.005314 0.007092 0.004286
6.51342 11.58919 6.74686 0.007607 -0.003750 0.000090
7.53486 0.10004 7.77748 0.000022 0.008812 0.003487
3.62379 1.73583 8.56685 -0.003370 0.013534 0.005007
2.59654 13.16847 7.54222 -0.005376 -0.002424 0.000781
5.43867 6.22695 9.68044 -0.000673 0.004597 0.000139
8.90425 3.30325 11.97149 -0.010600 0.004648 -0.003070
10.26383 7.72949 0.79484 -0.003049 -0.007713 0.004752
12.01466 9.45690 0.89720 0.002955 -0.004516 0.006589
10.24077 11.47749 11.07509 -0.001165 0.006684 -0.009683
8.49918 9.73803 10.93547 -0.001515 0.001642 -0.006562
1.28352 11.83875 0.15772 -0.008001 -0.001299 -0.015716
1.82539 12.52958 2.47820 0.004413 -0.000104 0.009481
11.08623 13.08456 3.26253 0.002328 -0.001848 -0.002093
10.54364 12.29816 0.98573 0.003025 -0.002590 -0.009357
1.48705 1.80481 7.65897 0.008024 0.004953 0.001370
10.90151 12.23620 7.73288 0.002684 0.007171 0.002295
9.78843 1.12906 11.97338 -0.007333 -0.009982 -0.014219
9.13943 1.91299 0.66959 -0.001584 -0.004804 0.007580
13.26768 2.67265 1.61659 -0.011673 0.003580 0.014314
0.46938 1.84071 12.93383 -0.004526 -0.001151 0.002914
8.92098 4.07178 1.16352 -0.002351 0.003637 -0.019336
7.00944 5.23852 2.22604 -0.011815 0.010165 -0.009050
8.49891 4.14894 6.10926 -0.003766 0.000275 0.019277
10.39799 2.92577 5.03639 -0.001796 0.001418 0.000971
7.23837 9.09496 7.22915 0.000534 0.000826 -0.002865
3.12798 6.13359 7.18209 -0.003491 -0.002331 -0.009335
1.09367 10.12133 9.31160 0.008255 0.002835 0.006897
13.40367 12.11509 9.97297 0.012225 0.001384 0.000941
3.57349 0.29443 11.57358 -0.007850 -0.004223 -0.004040
4.73851 11.64806 11.05232 -0.010241 -0.001314 0.001184
13.28178 3.36048 11.25876 -0.010706 0.013318 0.034304
11.52467 3.44069 9.49977 -0.007006 0.004551 -0.004072
1.16242 4.97883 6.93228 -0.006924 -0.011870 0.014400
2.92306 4.34239 8.54937 0.007292 -0.002095 -0.006415
11.80288 7.26590 3.76148 -0.006425 -0.001895 0.009842
9.74147 8.43249 8.26646 0.006005 -0.002483 -0.005732
7.79763 10.63915 2.48520 0.000419 -0.001735 -0.004327
6.39674 12.54472 1.74455 0.005426 -0.004622 0.004300
7.87350 1.43424 5.02587 0.003098 0.005049 0.006373
9.28261 12.98976 5.77468 0.013771 0.004515 0.007645
4.06021 2.74099 3.07368 0.003156 0.003446 0.033962
2.84196 3.46710 1.01884 0.013132 -0.001507 0.009345
5.81656 1.50122 12.12777 -0.008271 0.007230 0.002449
7.05387 0.84604 0.61011 -0.001213 -0.003447 -0.000438
11.31225 6.59729 10.41333 -0.003931 -0.001499 0.000840
3.70665 2.84887 12.30845 -0.003027 -0.005462 0.000701
-----------------------------------------------------------------------------------
total drift: -0.002523 0.005793 0.038327
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6402676255 eV
energy without entropy= -1428.6878200578 energy(sigma->0) = -1428.65611844
d Force = 0.1509881E-03[-0.287E-04, 0.331E-03] d Energy = 0.1888859E-03-0.379E-04
d Force = 0.1809695E+00[ 0.181E+00, 0.181E+00] d Ewald = 0.1809701E+00-0.555E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1415680E-03 (-0.4007488E-01)
number of electron 692.0000008 magnetization
augmentation part 29.5122818 magnetization
free energy = -0.142864040879E+04 energy without entropy= -0.142868792764E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.6650711E-03 (-0.8446642E-03)
number of electron 692.0000008 magnetization
augmentation part 29.5125787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9499
0.9499
free energy = -0.142864107387E+04 energy without entropy= -0.142868864104E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4966588E-04 (-0.2018536E-04)
number of electron 692.0000008 magnetization
augmentation part 29.5125514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4924
0.9737 2.0112
free energy = -0.142864102420E+04 energy without entropy= -0.142868860436E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.4508911E-06 (-0.1204006E-04)
number of electron 692.0000008 magnetization
augmentation part 29.5123838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
2.2845 0.9398 0.9398
free energy = -0.142864102375E+04 energy without entropy= -0.142868856360E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 119( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.2270099E-07 (-0.1969682E-05)
number of electron 692.0000008 magnetization
augmentation part 29.5123838 magnetization
free energy = -0.142864102373E+04 energy without entropy= -0.142868859321E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1520 2 -55.2506 3 -55.2679 4 -57.1731 5 -55.1159
6 -55.3215 7 -55.3349 8 -55.2204 9 -57.2606 10 -57.2844
11 -55.3763 12 -54.4559 13 -54.3376 14 -55.8895 15 -54.3895
16 -54.5074 17 -55.6911 18 -54.2694 19 -54.3708 20 -55.4069
21 -54.4243 22 -54.2608 23 -57.4246 24 -55.5342 25 -55.5289
26 -57.4655 27 -55.4309 28 -55.5367 29 -55.5071 30 -55.3549
31 -57.4038 32 -57.4420 33 -55.3183 34 -54.1302 35 -54.0799
36 -55.4446 37 -53.8949 38 -54.1535 39 -55.5839 40 -54.1480
41 -54.3210 42 -55.2670 43 -54.2802 44 -54.1378 45 -57.3226
46 -55.3488 47 -55.4261 48 -57.3086 49 -55.2922 50 -55.4987
51 -55.2729 52 -55.2183 53 -56.9593 54 -57.5120 55 -55.3782
56 -54.2076 57 -54.2987 58 -55.7113 59 -54.1805 60 -54.2800
61 -55.9874 62 -54.3962 63 -54.5669 64 -55.4096 65 -54.6691
66 -54.5120 67 -57.2277 68 -55.3981 69 -55.3957 70 -57.2859
71 -55.2412 72 -55.3403 73 -55.3887 74 -55.3178 75 -57.3273
76 -57.1705 77 -55.3174 78 -54.1840 79 -54.2387 80 -55.7609
81 -54.1477 82 -54.1959 83 -56.4710 84 -55.0593 85 -55.0466
86 -56.0673 87 -55.2003 88 -54.6405 89 -57.8909 90 -55.6208
91 -55.6243 92 -57.7371 93 -55.4319 94 -55.4612 95 -55.4392
96 -55.4195 97 -57.3609 98 -57.3113 99 -55.4521 100 -54.5484
101 -54.4348 102 -55.8758 103 -54.3196 104 -54.5256 105 -55.4681
106 -53.7927 107 -53.8571 108 -53.6469 109 -53.9760 110 -54.0523
111 -70.2706 112 -70.6442 113 -70.9016 114 -70.8716 115 -70.7011
116 -70.5767 117 -70.6017 118 -70.6970 119 -71.2068 120 -70.8111
121 -77.2821 122 -75.8420 123 -75.8182 124 -75.9618 125 -76.0191
126 -76.8742 127 -76.1006 128 -76.1846 129 -76.1416 130 -76.1462
131 -77.3066 132 -76.1012 133 -75.9431 134 -75.5399 135 -75.7686
136 -77.1988 137 -75.8604 138 -76.0215 139 -76.0114 140 -75.8796
141 -77.1423 142 -76.7096 143 -76.4636 144 -76.0761 145 -76.0022
146 -37.9660 147 -38.1326 148 -37.6394 149 -37.6459 150 -37.7728
151 -37.7861 152 -37.4851 153 -37.5253 154 -37.7699 155 -37.6693
156 -38.4099 157 -38.2184 158 -37.2842 159 -37.4124 160 -36.9853
161 -37.2980 162 -37.3381 163 -37.4347 164 -37.5798 165 -37.4516
166 -38.3039 167 -38.1321 168 -37.2403 169 -37.7281 170 -37.4172
171 -37.4435 172 -37.6434 173 -37.7304 174 -38.0371 175 -37.8652
176 -38.1862 177 -38.2681 178 -37.2764 179 -37.6862 180 -37.3855
181 -37.2085 182 -37.9042 183 -38.1215 184 -38.1928 185 -37.7574
186 -38.3403 187 -38.3745 188 -37.7068 189 -37.7483 190 -37.6052
191 -37.8197 192 -36.8880 193 -37.0567 194 -37.3172 195 -37.5773
196 -39.8371 197 -36.7954
E-fermi : -0.3955 XC(G=0): -7.3457 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0030 2.00000
2 -22.6865 2.00000
3 -22.6833 2.00000
4 -22.6215 2.00000
5 -22.6201 2.00000
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7 -22.5647 2.00000
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286 -3.4066 2.00000
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343 -0.7335 2.03796
344 -0.6403 2.07092
345 -0.5535 1.97482
346 -0.5340 1.91437
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348 0.5927 -0.00000
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351 1.0180 -0.00000
352 1.1383 -0.00000
353 1.5935 -0.00000
354 1.6320 -0.00000
355 1.7721 -0.00000
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397 4.9594 0.00000
398 4.9835 0.00000
399 5.0055 0.00000
400 5.0269 0.00000
401 5.0405 0.00000
402 5.0942 0.00000
403 5.1047 0.00000
404 5.1338 0.00000
405 5.2153 0.00000
406 5.2487 0.00000
407 5.3700 0.00000
408 5.4075 0.00000
409 5.4610 0.00000
410 5.5308 0.00000
411 5.6059 0.00000
412 5.6736 0.00000
413 5.7043 0.00000
414 5.8016 0.00000
415 5.8762 0.00000
416 5.9395 0.00000
417 5.9929 0.00000
418 6.0819 0.00000
419 6.1375 0.00000
420 6.1797 0.00000
421 6.2203 0.00000
422 6.2832 0.00000
423 6.3301 0.00000
424 6.3577 0.00000
425 6.3686 0.00000
426 6.4325 0.00000
427 6.5097 0.00000
428 6.5654 0.00000
429 6.5832 0.00000
430 6.6812 0.00000
431 6.7038 0.00000
432 6.7184 0.00000
433 6.7298 0.00000
434 6.7896 0.00000
435 6.7967 0.00000
436 6.8529 0.00000
437 6.8766 0.00000
438 6.9237 0.00000
439 6.9472 0.00000
440 6.9911 0.00000
441 7.0002 0.00000
442 7.0242 0.00000
443 7.0793 0.00000
444 7.1370 0.00000
445 7.1480 0.00000
446 7.1844 0.00000
447 7.1921 0.00000
448 7.2276 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.615 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.582 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.129 -4.359 -0.452 -0.036 -0.308 -0.106 -0.004 -0.069
-4.359 2.234 0.286 0.056 0.236 0.067 0.003 0.045
-0.452 0.286 1.890 -0.197 0.246 0.204 -0.039 0.035
-0.036 0.056 -0.197 1.404 0.211 -0.039 0.119 0.028
-0.308 0.236 0.246 0.211 1.519 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.028 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3844.05500 102.32518 -2807.13424 -141.85657 2266.35714 1182.98136
Hartree 6009.61576 9687.50167 6612.76945 -285.93431 1160.36501 243.88618
E(xc) -2772.88271 -2774.61092 -2771.85514 1.08923 5.78067 5.02054
Local -10801.29837-18513.81098-12486.57109 456.58368 -3355.22656 -1344.40150
n-local -1259.57084 -1258.85782 -1258.60490 -8.33090 0.23430 -5.34471
augment 137.10055 139.35509 140.83952 -0.39027 2.27432 0.16406
Kinetic 11615.15066 11706.60338 11656.52417 -19.29315 -80.86980 -77.87565
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1255639 -15.6800060 -18.2178301 1.8677096 -1.0849103 4.4302668
in kB -13.1255737 -10.2262513 -11.8813799 1.2180906 -0.7075613 2.8893498
external PRESSURE = -11.7444016 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.114E+02 0.374E+01 0.594E+02 -.197E-12 -.476E-12 0.639E-12 -.114E+02 -.372E+01 -.594E+02 -.218E-02 -.150E-01 -.338E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62462 5.97090 11.95592 -0.001865 -0.004920 0.001147
0.30927 6.67901 12.56360 0.006303 -0.008378 0.006000
0.40092 7.94825 11.97402 0.005500 0.007194 -0.005080
12.79716 8.05444 10.93579 -0.004853 -0.004491 -0.003530
1.32354 8.89536 12.40472 -0.002546 -0.006865 -0.001093
2.12654 8.49018 13.46481 0.006752 0.008304 0.009101
2.04301 7.21446 0.50294 -0.000817 -0.005327 0.007493
1.13969 6.25657 0.05847 0.000079 0.004909 -0.000719
2.87942 7.19658 1.73003 -0.003145 -0.002864 0.001789
3.01761 9.32699 0.76672 -0.000062 0.001999 -0.001237
3.64204 9.10168 3.14578 0.001110 0.001947 0.007373
4.58719 10.11590 3.28555 0.007663 0.007537 -0.000733
4.68313 10.82703 4.48322 0.005905 0.002734 -0.012388
3.82737 10.50191 5.53347 -0.001390 0.002267 -0.005814
2.88446 9.47487 5.40068 -0.015090 -0.009098 -0.008075
2.79148 8.77573 4.21147 -0.005607 0.002752 0.002429
4.48282 12.29561 7.05976 -0.007628 -0.007783 -0.002555
5.87103 12.39427 7.09641 0.002105 0.004885 0.003505
6.45170 0.04676 7.68271 -0.002217 0.010612 0.002715
5.63983 1.05092 8.21228 0.002813 0.001780 0.008491
4.24744 0.95883 8.13249 0.014088 -0.004367 -0.001741
3.67385 13.31300 7.55226 0.010405 0.006903 0.004247
7.16241 2.06505 9.94332 -0.006164 -0.004871 -0.002641
7.29411 3.44042 10.49734 -0.007339 0.001646 0.000954
6.36346 4.26215 9.85348 -0.003505 0.006663 0.000624
5.68591 3.46412 8.80997 0.004729 -0.008231 -0.002012
6.17748 5.60173 10.17913 0.002908 -0.008154 -0.003376
7.04049 6.08304 11.15475 0.007672 0.014591 0.009406
7.99512 5.27086 11.77198 0.001074 0.001201 -0.001565
8.14402 3.91784 11.48889 0.006783 0.004670 0.006365
8.85400 6.12690 12.61899 -0.000587 0.006843 -0.003314
7.24649 7.47995 11.61883 -0.000146 0.005234 -0.001118
9.29629 8.58199 12.59578 0.006731 -0.008005 0.005563
10.26881 8.52988 0.06254 -0.007711 -0.005302 -0.001133
11.26357 9.49684 0.11068 0.013627 0.022345 -0.004387
11.26726 10.53985 12.72563 0.012800 0.002904 0.000419
10.26224 10.63661 11.76379 0.020675 0.011349 0.002158
9.27885 9.65610 11.69196 0.000700 -0.003141 -0.002197
12.61429 11.97727 0.45435 0.000545 0.003554 0.001907
0.47943 12.10284 0.84326 0.017150 0.004999 0.023920
0.78669 12.50011 2.15055 -0.005604 -0.001115 -0.005565
13.21896 12.80415 3.03213 0.005317 0.003755 0.001715
11.88961 12.78744 2.58791 -0.013322 -0.002317 -0.007344
11.58149 12.36056 1.31193 0.005721 0.013882 0.032156
12.54308 12.32500 5.32142 0.006690 0.001400 -0.009531
12.59905 13.03410 6.60519 -0.004988 -0.006717 -0.005398
0.19231 0.47196 6.54678 0.001653 0.002598 0.006797
0.68211 0.52424 5.12514 0.004593 -0.002328 -0.000171
0.61519 1.15292 7.68505 -0.003011 -0.001271 -0.005676
13.30920 0.95468 8.82980 0.006234 0.004584 0.005347
12.13727 0.20355 8.79957 0.005259 -0.004408 -0.007307
11.76984 12.89698 7.70699 -0.001494 0.004866 -0.001034
11.43789 0.31618 10.09159 0.007283 0.012790 0.016598
0.04015 1.47918 10.24450 -0.013788 -0.009485 -0.010338
11.90628 1.47670 12.25383 0.002105 -0.004644 0.010995
10.55617 1.49685 12.65012 -0.009416 -0.009871 -0.012926
10.18908 1.94539 0.37996 0.002884 -0.004888 -0.012395
11.16027 2.40647 1.26989 -0.005547 -0.000641 -0.012797
12.50647 2.36057 0.89967 0.013579 -0.003350 -0.014115
12.88074 1.88781 13.18316 -0.003612 -0.008408 -0.013841
9.76336 3.39914 3.03411 -0.005670 0.003534 0.007250
8.80153 4.03554 2.24158 0.009372 -0.007783 0.004960
7.73602 4.71067 2.84347 -0.005707 0.000328 0.008137
7.62000 4.75367 4.23131 -0.003096 0.011881 0.000652
8.57725 4.10089 5.02108 0.002539 -0.001489 -0.008477
9.63736 3.42341 4.43178 -0.007009 0.005206 -0.021205
5.38717 5.36908 5.40992 0.011184 -0.002421 -0.005187
5.11089 6.50746 6.36016 -0.003837 -0.005076 -0.002043
6.21914 7.36284 6.35165 0.000740 -0.000046 -0.001682
7.16690 6.87528 5.32797 0.003073 -0.018360 -0.014661
6.36444 8.44271 7.21859 -0.015851 0.011112 0.013077
5.29461 8.64800 8.07810 0.007907 0.003644 -0.002432
4.14387 7.85789 8.04212 -0.009506 0.006618 0.003699
4.01979 6.75499 7.19416 0.003524 0.000924 -0.004556
3.14364 8.47409 8.96076 -0.002017 0.006710 0.002145
5.09408 9.74849 9.05021 0.001484 0.002330 0.004022
3.03479 10.76362 10.03844 -0.004446 -0.002594 -0.000063
1.66990 10.91971 9.77100 0.009007 -0.009043 -0.003596
1.00284 12.08796 10.13047 0.000606 -0.002682 -0.000240
1.71044 13.16350 10.67520 -0.007597 -0.001346 -0.001949
3.04128 12.96456 11.05723 -0.003848 -0.004912 0.002164
3.69667 11.76857 10.76574 -0.010221 -0.009348 -0.005199
1.52490 3.59976 10.05385 0.021807 0.001922 0.019268
0.11544 3.05357 10.24315 0.010639 0.002012 -0.010564
12.57917 3.59326 9.27390 -0.000335 0.002135 -0.008134
12.96567 4.29640 8.18343 -0.005415 0.004381 0.002871
0.90095 4.50166 7.87769 0.020079 0.007392 -0.017633
1.87120 4.14105 8.74861 -0.023004 -0.006768 -0.015402
11.08387 5.87508 7.98765 0.003376 -0.011432 0.009251
10.87119 6.99674 7.06758 -0.010379 0.008821 -0.004609
11.50546 6.70332 5.85148 0.001303 -0.006688 -0.006146
12.28512 5.45445 6.03619 0.003245 -0.016392 0.015257
11.37604 7.52234 4.73233 -0.008070 0.007049 -0.006493
10.62155 8.67194 4.94548 0.001470 -0.009381 -0.011891
10.10521 9.01029 6.19819 0.001483 -0.003853 -0.000351
10.18888 8.18105 7.30465 -0.005822 -0.004531 0.000328
9.32839 10.25773 6.07149 0.000030 -0.001190 -0.000512
10.08559 9.65258 3.96437 0.002255 -0.001273 0.005668
8.61217 11.68783 4.18521 -0.008456 -0.000310 -0.007573
7.82522 11.57955 3.03476 -0.005514 0.000460 -0.008464
7.04601 12.65700 2.61188 -0.006228 0.014513 0.000383
7.05599 0.37702 3.35346 0.001527 -0.009704 -0.006582
7.88527 0.49639 4.47503 -0.015166 0.002220 -0.013635
8.66319 12.89994 4.88585 0.001514 0.002325 0.007705
5.60222 1.73588 1.95640 0.000512 -0.000854 0.012854
4.42325 2.47649 2.08104 -0.000894 -0.002835 -0.003152
3.75537 2.87697 0.92711 -0.007199 -0.003428 -0.010911
4.24444 2.53429 13.20089 0.002903 -0.003409 0.008981
5.42222 1.79361 13.10135 -0.000789 -0.004932 -0.017369
6.12112 1.40101 0.70443 0.007245 -0.005111 -0.021492
12.08810 6.85662 11.03219 0.000878 -0.000337 -0.001452
3.37992 8.51551 1.87716 0.008934 0.001933 -0.013232
6.19839 2.15843 8.90513 0.003800 -0.005066 0.001849
8.43324 7.46631 12.39433 0.004973 -0.003439 -0.001592
13.38647 13.01701 4.43230 -0.007714 -0.010296 -0.006369
12.26446 1.05734 10.93759 -0.007514 0.003858 0.001738
6.69671 5.62733 4.89764 -0.002092 -0.003326 0.002151
3.74048 9.64465 9.49568 0.001120 -0.002709 -0.003794
12.04152 5.03194 7.38875 0.018158 -0.002012 -0.019193
9.29776 10.56585 4.70795 0.004420 -0.004445 0.002550
3.80046 11.12357 6.75581 -0.000986 0.003787 0.016805
12.20796 4.84501 12.19706 -0.001450 -0.003379 0.007197
12.55294 8.95566 10.14606 0.000695 -0.003741 0.001580
3.06913 6.27451 2.50868 -0.001606 0.004867 0.003372
3.33759 10.49498 0.61161 -0.000548 -0.006135 0.004332
12.30099 11.47962 12.73506 -0.007949 -0.016216 -0.029678
7.71042 1.04192 10.31514 0.002299 -0.000297 0.007945
4.85127 3.84264 7.99898 0.007350 0.002252 0.003843
9.76736 5.76633 13.34418 -0.005444 0.003359 -0.003315
6.55265 8.45607 11.37607 0.006145 0.010281 0.002648
10.91220 2.79131 2.57881 0.004446 0.003390 0.026103
11.92536 11.29817 5.07329 0.000879 0.001934 0.001534
1.52394 1.25090 4.62966 0.000687 0.000467 0.003246
10.32511 13.32901 10.33970 0.000107 0.005055 -0.002369
2.31908 3.64661 11.00041 -0.016594 -0.000385 -0.023866
1.21234 0.98035 10.89106 0.006848 0.004542 0.006782
4.68984 4.41844 5.12296 0.000510 0.002783 -0.007640
8.17074 7.43055 4.90238 -0.007131 -0.000740 -0.001268
2.00969 8.06516 9.18275 -0.002911 0.000258 0.006142
5.90039 10.59838 9.37969 -0.008879 -0.009805 0.002032
6.24709 1.46030 3.14907 0.010907 0.006451 0.023614
10.54160 5.67573 9.07355 -0.007996 0.007284 -0.000550
13.01963 4.88004 5.25197 -0.001914 -0.002443 -0.001048
8.77783 10.87918 6.97725 -0.007335 0.005858 0.003688
10.22476 9.66839 2.75610 0.002826 -0.006087 0.012445
1.37085 9.89774 11.98415 0.000092 -0.003494 0.002147
1.04021 5.27597 0.52509 -0.003559 0.003519 -0.002476
5.22607 10.37880 2.44546 0.002808 -0.002273 -0.008112
5.40338 11.63795 4.57695 -0.005098 -0.002296 0.004875
2.20385 9.26624 6.22651 0.002549 0.002834 0.006928
2.03967 7.99529 4.09669 0.000075 0.000891 0.001180
6.51369 11.58952 6.74725 0.003955 -0.001737 0.000969
7.53520 0.10035 7.77805 -0.000359 0.007807 0.001979
3.62419 1.73635 8.56743 -0.004220 0.013449 0.004761
2.59687 13.16886 7.54262 -0.007916 -0.002488 0.000704
5.44014 6.22775 9.67936 -0.002062 0.004988 -0.001460
8.90348 3.30351 11.97272 -0.007332 0.003944 -0.000558
10.26368 7.73036 0.79531 -0.002694 -0.001737 0.000626
12.01495 9.45768 0.89783 -0.002811 -0.002819 0.000539
10.24276 11.47757 11.07376 -0.001601 0.000797 -0.005358
8.50084 9.73827 10.93410 0.000561 0.001014 -0.003921
1.28439 11.83865 0.15777 -0.006028 -0.001945 -0.015219
1.82616 12.52944 2.47850 0.001418 -0.000360 0.008319
11.08658 13.08497 3.26199 0.002743 -0.003117 -0.003107
10.54464 12.29860 0.98485 0.001838 -0.002380 -0.010404
1.48731 1.80415 7.65918 -0.000390 -0.000664 0.001384
10.90098 12.23627 7.73234 0.004751 0.009264 0.002381
9.78767 1.12908 11.97277 -0.001389 -0.006351 -0.007034
9.13921 1.91331 0.66942 -0.000248 -0.004548 0.007802
13.26732 2.67247 1.61665 -0.006632 0.004220 0.015095
0.46922 1.84039 12.93383 -0.005732 -0.001688 0.000910
8.92055 4.07165 1.16270 -0.001858 0.002927 -0.018668
7.00850 5.23825 2.22503 -0.003145 0.003665 -0.001604
8.49833 4.14939 6.10918 -0.003997 0.000797 0.011919
10.39765 2.92666 5.03591 0.003912 -0.003110 0.007782
7.23764 9.09465 7.22846 -0.002314 -0.002112 -0.003304
3.12732 6.13355 7.18154 -0.005478 -0.003729 -0.008361
1.09304 10.12086 9.31146 0.006846 0.002279 0.006321
13.40330 12.11472 9.97291 0.009209 0.002254 0.000921
3.57277 0.29371 11.57335 -0.002110 0.003815 0.002169
4.73768 11.64755 11.05219 0.000470 -0.002460 0.004023
13.28271 3.36041 11.25917 -0.005958 0.007006 0.010541
11.52490 3.44081 9.50047 -0.003484 0.005316 -0.004513
1.16201 4.97772 6.93154 -0.007800 -0.013232 0.015528
2.92335 4.34082 8.54765 -0.001552 -0.003736 -0.004627
11.80232 7.26535 3.76160 -0.007968 -0.000266 0.013068
9.74138 8.43260 8.26670 0.005233 -0.004145 -0.000265
7.79773 10.63877 2.48558 0.000077 0.003020 -0.002561
6.39703 12.54463 1.74456 0.005981 -0.001553 0.005955
7.87411 1.43438 5.02609 0.003397 0.002682 0.004778
9.28299 12.98968 5.77527 0.010189 0.003815 0.003736
4.06152 2.74180 3.07495 0.004469 0.001894 0.021730
2.84230 3.46736 1.02033 0.002446 0.003833 0.007928
5.81495 1.50026 12.12737 -0.004422 0.004096 0.000003
7.05347 0.84564 0.60948 -0.006648 0.000028 0.003080
11.31270 6.59643 10.41355 0.000005 0.002025 0.003115
3.70515 2.84813 12.30918 0.003136 -0.008230 0.009588
-----------------------------------------------------------------------------------
total drift: -0.002415 0.006871 0.029655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6410237258 eV
energy without entropy= -1428.6885932134 energy(sigma->0) = -1428.65688022
d Force = 0.6809033E-03[ 0.486E-03, 0.876E-03] d Energy = 0.7561003E-03-0.752E-04
d Force = 0.4699406E+00[ 0.471E+00, 0.469E+00] d Ewald = 0.4699405E+00 0.187E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000756 1 .order -0.000681 -0.000876 -0.000486
(g-gl).g = 0.373E-02 g.g = 0.353E-02 gl.gl = 0.388E-02
g(Force) = 0.353E-02 g(Stress)= 0.000E+00 ortho =-0.159E-03
gamma = 0.95947
trial = 0.25967
opt step = 0.37988 (harmonic = 0.58339) maximal distance =0.00291538
next E = -1428.641144 (d E = -0.00088)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5684939E-04 (-0.8585731E-02)
number of electron 692.0000009 magnetization
augmentation part 29.5120665 magnetization
free energy = -0.142864108060E+04 energy without entropy= -0.142868861122E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1455430E-03 (-0.1817062E-03)
number of electron 692.0000009 magnetization
augmentation part 29.5121917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9553
0.9553
free energy = -0.142864122614E+04 energy without entropy= -0.142868879125E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 3) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1035423E-04 (-0.4030913E-05)
number of electron 692.0000009 magnetization
augmentation part 29.5121757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
0.9654 2.0846
free energy = -0.142864121579E+04 energy without entropy= -0.142868877833E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 120( 4) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1483131E-06 (-0.2734201E-05)
number of electron 692.0000009 magnetization
augmentation part 29.5121757 magnetization
free energy = -0.142864121593E+04 energy without entropy= -0.142868876617E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1525 2 -55.2511 3 -55.2685 4 -57.1726 5 -55.1163
6 -55.3218 7 -55.3353 8 -55.2208 9 -57.2607 10 -57.2848
11 -55.3766 12 -54.4563 13 -54.3379 14 -55.8900 15 -54.3897
16 -54.5075 17 -55.6911 18 -54.2697 19 -54.3710 20 -55.4070
21 -54.4244 22 -54.2608 23 -57.4244 24 -55.5340 25 -55.5289
26 -57.4652 27 -55.4308 28 -55.5367 29 -55.5072 30 -55.3548
31 -57.4037 32 -57.4421 33 -55.3184 34 -54.1303 35 -54.0803
36 -55.4449 37 -53.8952 38 -54.1536 39 -55.5840 40 -54.1479
41 -54.3210 42 -55.2672 43 -54.2803 44 -54.1379 45 -57.3228
46 -55.3487 47 -55.4259 48 -57.3083 49 -55.2919 50 -55.4985
51 -55.2730 52 -55.2183 53 -56.9595 54 -57.5123 55 -55.3785
56 -54.2079 57 -54.2988 58 -55.7115 59 -54.1805 60 -54.2802
61 -55.9876 62 -54.3964 63 -54.5669 64 -55.4094 65 -54.6691
66 -54.5117 67 -57.2277 68 -55.3983 69 -55.3958 70 -57.2857
71 -55.2414 72 -55.3407 73 -55.3889 74 -55.3177 75 -57.3278
76 -57.1701 77 -55.3174 78 -54.1839 79 -54.2384 80 -55.7608
81 -54.1472 82 -54.1957 83 -56.4710 84 -55.0598 85 -55.0467
86 -56.0674 87 -55.1996 88 -54.6400 89 -57.8911 90 -55.6213
91 -55.6247 92 -57.7365 93 -55.4323 94 -55.4616 95 -55.4395
96 -55.4198 97 -57.3613 98 -57.3115 99 -55.4523 100 -54.5489
101 -54.4353 102 -55.8758 103 -54.3200 104 -54.5260 105 -55.4675
106 -53.7922 107 -53.8566 108 -53.6466 109 -53.9757 110 -54.0521
111 -70.2707 112 -70.6446 113 -70.9007 114 -70.8718 115 -70.7011
116 -70.5767 117 -70.6006 118 -70.6970 119 -71.2070 120 -70.8108
121 -77.2826 122 -75.8418 123 -75.8174 124 -75.9613 125 -76.0196
126 -76.8735 127 -76.1012 128 -76.1849 129 -76.1415 130 -76.1459
131 -77.3077 132 -76.1014 133 -75.9427 134 -75.5399 135 -75.7696
136 -77.1991 137 -75.8598 138 -76.0224 139 -76.0114 140 -75.8787
141 -77.1410 142 -76.7096 143 -76.4618 144 -76.0771 145 -76.0029
146 -37.9653 147 -38.1324 148 -37.6398 149 -37.6467 150 -37.7739
151 -37.7870 152 -37.4847 153 -37.5257 154 -37.7703 155 -37.6696
156 -38.4101 157 -38.2189 158 -37.2834 159 -37.4115 160 -36.9849
161 -37.2976 162 -37.3379 163 -37.4344 164 -37.5799 165 -37.4514
166 -38.3021 167 -38.1324 168 -37.2394 169 -37.7273 170 -37.4175
171 -37.4436 172 -37.6435 173 -37.7286 174 -38.0363 175 -37.8658
176 -38.1860 177 -38.2681 178 -37.2766 179 -37.6863 180 -37.3867
181 -37.2095 182 -37.9015 183 -38.1211 184 -38.1917 185 -37.7560
186 -38.3401 187 -38.3755 188 -37.7066 189 -37.7484 190 -37.6052
191 -37.8197 192 -36.8858 193 -37.0581 194 -37.3184 195 -37.5753
196 -39.8365 197 -36.7933
E-fermi : -0.3952 XC(G=0): -7.3457 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0025 2.00000
2 -22.6870 2.00000
3 -22.6840 2.00000
4 -22.6220 2.00000
5 -22.6212 2.00000
6 -22.5698 2.00000
7 -22.5633 2.00000
8 -22.5441 2.00000
9 -22.4775 2.00000
10 -22.4492 2.00000
11 -22.4151 2.00000
12 -22.3978 2.00000
13 -22.3466 2.00000
14 -22.2965 2.00000
15 -22.2254 2.00000
16 -22.0988 2.00000
17 -22.0797 2.00000
18 -21.9891 2.00000
19 -21.9336 2.00000
20 -21.9100 2.00000
21 -21.8755 2.00000
22 -21.8637 2.00000
23 -21.8005 2.00000
24 -21.7396 2.00000
25 -21.5039 2.00000
26 -20.2886 2.00000
27 -19.9481 2.00000
28 -19.8853 2.00000
29 -19.8836 2.00000
30 -19.7758 2.00000
31 -19.7518 2.00000
32 -19.7348 2.00000
33 -19.6924 2.00000
34 -19.6489 2.00000
35 -19.3846 2.00000
36 -18.1768 2.00000
37 -18.1014 2.00000
38 -17.9790 2.00000
39 -17.9341 2.00000
40 -17.7642 2.00000
41 -17.2917 2.00000
42 -17.1359 2.00000
43 -17.1195 2.00000
44 -16.9796 2.00000
45 -16.9095 2.00000
46 -16.8511 2.00000
47 -16.7672 2.00000
48 -16.6899 2.00000
49 -16.5936 2.00000
50 -16.4029 2.00000
51 -16.0292 2.00000
52 -15.9571 2.00000
53 -15.8616 2.00000
54 -15.7559 2.00000
55 -15.6329 2.00000
56 -15.3707 2.00000
57 -15.2871 2.00000
58 -15.2518 2.00000
59 -15.0725 2.00000
60 -15.0192 2.00000
61 -15.0001 2.00000
62 -14.7878 2.00000
63 -14.7573 2.00000
64 -14.7271 2.00000
65 -14.4261 2.00000
66 -14.3383 2.00000
67 -14.2902 2.00000
68 -14.2340 2.00000
69 -14.1989 2.00000
70 -14.1808 2.00000
71 -14.0953 2.00000
72 -14.0257 2.00000
73 -13.9910 2.00000
74 -13.9759 2.00000
75 -13.9305 2.00000
76 -13.8701 2.00000
77 -13.7145 2.00000
78 -13.6432 2.00000
79 -13.4941 2.00000
80 -13.3846 2.00000
81 -13.0486 2.00000
82 -12.9259 2.00000
83 -12.8961 2.00000
84 -12.7852 2.00000
85 -12.6637 2.00000
86 -12.5754 2.00000
87 -12.5529 2.00000
88 -12.5097 2.00000
89 -12.4509 2.00000
90 -12.2902 2.00000
91 -12.1782 2.00000
92 -12.0090 2.00000
93 -11.9647 2.00000
94 -11.7540 2.00000
95 -11.7012 2.00000
96 -11.6256 2.00000
97 -11.4728 2.00000
98 -11.4571 2.00000
99 -11.3273 2.00000
100 -11.2063 2.00000
101 -11.1705 2.00000
102 -11.0726 2.00000
103 -11.0455 2.00000
104 -10.9953 2.00000
105 -10.9869 2.00000
106 -10.8982 2.00000
107 -10.8324 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3844.79985 101.69233 -2805.97491 -141.57184 2266.15977 1183.65554
Hartree 6009.19234 9687.20026 6613.33858 -285.82426 1160.22610 244.27184
E(xc) -2772.87387 -2774.60187 -2771.84031 1.09010 5.78066 5.02164
Local -10800.17040-18512.93027-12488.24432 456.21177 -3354.88393 -1345.41719
n-local -1259.54108 -1258.83807 -1258.58329 -8.32840 0.23855 -5.34640
augment 137.10051 139.35718 140.83967 -0.39052 2.27426 0.16342
Kinetic 11615.10698 11706.60110 11656.35545 -19.32794 -80.88277 -77.89672
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1709861 -15.7049613 -18.2947358 1.8589020 -1.0873582 4.4521276
in kB -13.1551973 -10.2425267 -11.9315366 1.2123464 -0.7091578 2.9036070
external PRESSURE = -11.7764202 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.750E+02 -.205E+01 0.982E+01 -.806E+02 0.171E+01 -.116E+02 0.558E+01 0.336E+00 0.172E+01 -.338E-03 0.124E-03 -.361E-04
-.520E+02 -.358E+02 0.298E+02 0.567E+02 0.394E+02 -.301E+02 -.474E+01 -.356E+01 0.234E+00 0.966E-04 0.963E-04 0.149E-03
0.484E+02 0.319E+02 -.617E+01 -.531E+02 -.355E+02 0.637E+01 0.471E+01 0.358E+01 -.193E+00 -.203E-05 0.443E-04 -.227E-04
0.647E+02 0.181E+02 0.125E+02 -.689E+02 -.203E+02 -.162E+02 0.418E+01 0.214E+01 0.376E+01 -.947E-04 0.304E-04 -.250E-03
0.651E+02 0.126E+02 -.874E+01 -.707E+02 -.128E+02 0.103E+02 0.558E+01 0.202E+00 -.152E+01 -.219E-03 0.105E-03 0.385E-04
-.625E+02 -.315E+02 -.500E+02 0.666E+02 0.331E+02 0.539E+02 -.404E+01 -.164E+01 -.384E+01 0.186E-03 0.172E-03 0.105E-03
-.713E+02 -.810E+01 -.317E+02 0.770E+02 0.781E+01 0.304E+02 -.576E+01 0.291E+00 0.130E+01 0.340E-03 0.412E-04 -.239E-05
0.123E+02 -.745E+01 0.425E+02 -.116E+02 0.774E+01 -.484E+02 -.699E+00 -.294E+00 0.589E+01 -.729E-04 -.714E-04 -.120E-03
0.487E+02 -.343E+02 0.474E+02 -.526E+02 0.371E+02 -.507E+02 0.389E+01 -.279E+01 0.328E+01 -.188E-03 -.120E-03 0.747E-04
-.262E+01 0.147E+02 -.598E+02 0.221E+01 -.144E+02 0.655E+02 0.412E+00 -.235E+00 -.569E+01 -.350E-05 -.966E-04 0.334E-03
-.385E+02 0.284E+02 -.380E+02 0.426E+02 -.310E+02 0.412E+02 -.405E+01 0.263E+01 -.315E+01 0.181E-03 -.244E-03 0.236E-03
-.404E+02 -.251E+02 -.935E+01 0.451E+02 0.287E+02 0.945E+01 -.472E+01 -.360E+01 -.102E+00 0.261E-03 0.295E-03 -.164E-03
0.554E+02 0.320E+02 0.179E+02 -.603E+02 -.354E+02 -.180E+02 0.485E+01 0.340E+01 0.716E-01 0.217E-03 0.280E-03 -.139E-03
0.413E+02 0.312E+02 0.388E+02 -.446E+02 -.356E+02 -.412E+02 0.324E+01 0.443E+01 0.244E+01 0.216E-03 0.113E-03 0.259E-04
0.485E+02 0.295E+02 0.110E+02 -.544E+02 -.295E+02 -.118E+02 0.588E+01 0.139E-01 0.816E+00 0.286E-03 -.119E-03 0.137E-04
-.461E+02 -.331E+02 -.482E+02 0.489E+02 0.374E+02 0.510E+02 -.283E+01 -.426E+01 -.279E+01 -.328E-04 -.229E-04 0.322E-04
-.681E+02 -.623E+01 -.528E+02 0.739E+02 0.555E+01 0.543E+02 -.577E+01 0.677E+00 -.152E+01 -.137E-03 0.145E-03 0.152E-03
0.362E+01 -.271E+02 -.585E+02 -.519E+01 0.287E+02 0.637E+02 0.156E+01 -.168E+01 -.521E+01 -.890E-04 0.222E-03 0.184E-04
0.730E+02 0.104E+02 -.144E+01 -.788E+02 -.111E+02 0.269E+01 0.572E+01 0.727E+00 -.126E+01 -.409E-04 0.361E-04 -.129E-03
-.333E+02 -.269E+02 0.657E+02 0.348E+02 0.293E+02 -.708E+02 -.146E+01 -.247E+01 0.517E+01 0.143E-03 -.209E-03 0.139E-03
-.408E+02 -.177E+02 0.158E+02 0.465E+02 0.188E+02 -.169E+02 -.575E+01 -.103E+01 0.110E+01 -.322E-03 -.275E-03 -.285E-04
-.403E+02 0.219E+02 0.640E+02 0.426E+02 -.233E+02 -.692E+02 -.228E+01 0.139E+01 0.525E+01 0.554E-04 0.118E-04 -.393E-04
0.240E+02 -.181E+02 -.568E+02 -.263E+02 0.195E+02 0.621E+02 0.239E+01 -.141E+01 -.522E+01 0.616E-04 0.440E-04 -.188E-03
0.230E+02 0.500E+02 0.555E+02 -.230E+02 -.551E+02 -.585E+02 0.839E-01 0.505E+01 0.298E+01 -.162E-03 -.159E-03 0.874E-04
0.376E+02 0.219E+02 0.619E+02 -.411E+02 -.225E+02 -.665E+02 0.349E+01 0.616E+00 0.466E+01 -.236E-03 0.828E-04 -.151E-04
-.564E+00 -.463E+02 -.376E+02 0.474E+00 0.513E+02 0.405E+02 0.933E-01 -.508E+01 -.293E+01 -.179E-03 -.214E-03 -.134E-03
-.271E+02 -.341E+02 -.468E+02 0.304E+02 0.346E+02 0.517E+02 -.328E+01 -.468E+00 -.482E+01 -.110E-03 -.534E-04 0.105E-03
0.376E+02 -.161E+02 -.440E+02 -.396E+02 0.176E+02 0.494E+02 0.195E+01 -.146E+01 -.538E+01 0.265E-03 -.139E-04 -.764E-04
0.444E+02 -.299E+02 -.174E+02 -.492E+02 0.330E+02 0.180E+02 0.479E+01 -.313E+01 -.520E+00 0.324E-05 0.254E-04 -.535E-04
-.130E+02 0.263E+02 0.253E+02 0.151E+02 -.279E+02 -.304E+02 -.208E+01 0.160E+01 0.511E+01 0.921E-04 -.131E-03 -.174E-03
-.394E+02 0.369E+02 0.214E+02 0.443E+02 -.398E+02 -.220E+02 -.492E+01 0.295E+01 0.568E+00 -.260E-05 -.554E-04 0.135E-03
0.547E+02 0.349E+01 0.315E+02 -.602E+02 -.538E+01 -.359E+02 0.551E+01 0.189E+01 0.436E+01 -.233E-03 -.160E-03 -.256E-03
0.107E+02 -.182E+02 0.160E+02 -.137E+02 0.200E+02 -.208E+02 0.301E+01 -.176E+01 0.483E+01 -.133E-03 -.123E-03 -.125E-03
-----------------------------------------------------------------------------------------------
0.114E+02 0.373E+01 0.594E+02 -.671E-12 -.274E-12 -.149E-11 -.114E+02 -.370E+01 -.594E+02 -.266E-01 -.198E-01 -.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62483 5.97071 11.95625 -0.006962 -0.007637 -0.002111
0.30937 6.67886 12.56388 0.008266 -0.006980 0.006519
0.40108 7.94805 11.97418 0.005537 0.006196 -0.004118
12.79740 8.05412 10.93601 -0.010386 0.004953 -0.014087
1.32365 8.89518 12.40486 -0.002567 -0.001936 -0.005456
2.12665 8.49022 13.46491 0.006628 0.003335 0.012534
2.04301 7.21451 0.50326 0.000911 -0.001097 0.006596
1.13979 6.25663 0.05885 -0.003138 0.000209 -0.001276
2.87928 7.19681 1.73039 -0.000712 -0.008531 0.004870
3.01768 9.32703 0.76678 0.000041 -0.002005 -0.000665
3.64196 9.10193 3.14585 0.003274 0.004939 0.013096
4.58740 10.11612 3.28567 0.000276 0.003244 0.000099
4.68324 10.82727 4.48334 -0.000274 -0.000870 -0.005773
3.82736 10.50222 5.53383 -0.003140 -0.003245 -0.016008
2.88416 9.47517 5.40089 -0.004992 -0.001806 -0.011392
2.79123 8.77609 4.21160 -0.000845 0.007322 0.001952
4.48285 12.29583 7.05993 -0.006433 -0.007517 -0.000927
5.87109 12.39445 7.09659 0.003872 0.002055 0.001368
6.45187 0.04686 7.68280 -0.004512 0.013507 0.006216
5.63995 1.05093 8.21260 0.003751 0.006239 0.008007
4.24752 0.95904 8.13269 0.017582 -0.005398 -0.001234
3.67397 13.31320 7.55243 0.008853 0.008588 0.004816
7.16228 2.06514 9.94389 -0.009998 0.002895 -0.006513
7.29413 3.44063 10.49773 -0.009163 -0.000452 -0.001453
6.36376 4.26236 9.85350 -0.004368 0.009584 0.001041
5.68624 3.46439 8.80998 0.007167 -0.012816 -0.002707
6.17796 5.60207 10.17884 0.002464 -0.008429 -0.003178
7.04074 6.08347 11.15457 0.010556 0.010965 0.010841
7.99518 5.27119 11.77207 0.000587 0.000934 -0.001497
8.14394 3.91807 11.48930 0.005572 0.006011 0.005610
8.85407 6.12721 12.61904 -0.000338 0.007391 -0.002482
7.24685 7.48034 11.61861 0.000213 0.004068 -0.002261
9.29670 8.58213 12.59553 0.007365 -0.002969 0.004938
10.26890 8.53025 0.06260 -0.004209 -0.004568 -0.000775
11.26380 9.49728 0.11073 0.014347 0.018424 -0.001269
11.26784 10.54002 12.72542 0.012558 0.004360 -0.001164
10.26295 10.63667 11.76337 0.020307 0.012948 0.001750
9.27948 9.65623 11.69153 0.000679 -0.004591 -0.001843
12.61484 11.97735 0.45410 -0.001545 0.005806 0.005790
0.47986 12.10277 0.84331 0.018857 0.004894 0.019619
0.78704 12.50007 2.15053 -0.003968 -0.000661 -0.001874
13.21923 12.80426 3.03194 0.001142 0.002460 0.008822
11.88977 12.78748 2.58770 -0.007255 -0.000916 -0.006638
11.58191 12.36075 1.31164 0.007058 0.012316 0.029798
12.54305 12.32491 5.32131 0.007886 0.005045 -0.007202
12.59897 13.03410 6.60515 -0.004232 -0.010071 -0.011274
0.19242 0.47174 6.54674 -0.001146 0.002916 0.009520
0.68231 0.52402 5.12519 0.004772 -0.000331 -0.000083
0.61508 1.15269 7.68508 0.007097 0.003590 -0.008150
13.30919 0.95455 8.82976 0.001934 0.002637 0.007927
12.13718 0.20350 8.79934 0.003164 -0.003501 -0.001126
11.76966 12.89699 7.70680 -0.002071 0.004240 -0.000213
11.43767 0.31624 10.09138 0.009699 0.015182 0.016752
0.04010 1.47908 10.24454 -0.014701 -0.013073 -0.014267
11.90606 1.47663 12.25380 0.003057 -0.004205 0.006415
10.55589 1.49687 12.64996 -0.008712 -0.010004 -0.012119
10.18900 1.94551 0.37988 0.001603 -0.004947 -0.010795
11.16020 2.40660 1.26993 -0.002068 -0.004242 -0.019806
12.50645 2.36054 0.89960 0.007920 -0.003731 -0.014824
12.88062 1.88774 13.18302 -0.004736 -0.008017 -0.010484
9.76333 3.39914 3.03396 -0.012420 0.007673 0.006417
8.80134 4.03542 2.24120 0.011507 -0.008595 0.011713
7.73575 4.71053 2.84314 -0.006880 0.001922 0.005102
7.61969 4.75369 4.23101 -0.001849 0.010841 0.001216
8.57697 4.10108 5.02095 0.004030 -0.003150 -0.009025
9.63714 3.42356 4.43167 -0.009158 0.007760 -0.025520
5.38672 5.36901 5.40958 0.014240 -0.001681 -0.006829
5.11043 6.50736 6.35977 -0.000779 -0.002964 -0.001531
6.21869 7.36276 6.35132 0.000535 -0.000997 -0.000585
7.16660 6.87526 5.32787 -0.002137 -0.025792 -0.018713
6.36405 8.44255 7.21827 -0.013284 0.014541 0.014444
5.29431 8.64790 8.07783 0.005143 0.002187 -0.000835
4.14357 7.85773 8.04188 -0.008311 0.009650 0.005605
4.01950 6.75492 7.19394 0.001686 -0.001751 -0.006753
3.14334 8.47380 8.96057 -0.000558 0.010211 0.004067
5.09370 9.74827 9.05000 0.010192 0.013930 0.008117
3.03451 10.76341 10.03835 -0.004552 -0.000965 0.001565
1.66958 10.91950 9.77092 0.012170 -0.009254 -0.003125
1.00263 12.08777 10.13046 0.000164 -0.004104 -0.001033
1.71024 13.16321 10.67524 -0.008372 -0.002836 -0.003205
3.04104 12.96428 11.05728 -0.005898 -0.006734 0.000267
3.69643 11.76838 10.76574 -0.015268 -0.012710 -0.008555
1.52507 3.59931 10.05355 0.021595 0.004088 0.006181
0.11561 3.05341 10.24286 0.009026 0.003527 0.007854
12.57929 3.59322 9.27398 -0.005305 0.001745 -0.009592
12.96563 4.29618 8.18338 -0.006977 0.005449 0.001948
0.90085 4.50117 7.87742 0.020296 0.010747 -0.021933
1.87121 4.14050 8.74808 -0.018654 -0.007737 -0.011513
11.08389 5.87513 7.98774 0.003428 -0.016670 0.011892
10.87108 6.99666 7.06766 -0.009042 0.008055 -0.004156
11.50531 6.70322 5.85150 -0.001162 -0.007378 -0.000250
12.28471 5.45443 6.03636 0.018994 -0.029467 0.003401
11.37583 7.52214 4.73245 -0.009657 0.011334 -0.010148
10.62135 8.67180 4.94567 0.002967 -0.011100 -0.012681
10.10504 9.01012 6.19842 0.002453 -0.002289 -0.002895
10.18881 8.18088 7.30488 -0.007661 -0.000554 -0.002699
9.32835 10.25777 6.07175 0.006042 -0.011362 -0.008282
10.08556 9.65248 3.96453 -0.000416 -0.000523 0.005473
8.61212 11.68774 4.18541 -0.006500 0.000318 -0.005859
7.82530 11.57947 3.03489 -0.009217 0.004695 -0.010398
7.04611 12.65715 2.61191 -0.001915 0.007126 0.002299
7.05632 0.37709 3.35355 -0.004237 -0.004452 -0.009152
7.88555 0.49640 4.47516 -0.015889 0.004443 -0.011872
8.66325 12.89992 4.88612 0.003685 -0.000872 0.007120
5.60240 1.73607 1.95674 0.001664 -0.002969 0.000686
4.42345 2.47669 2.08134 -0.001991 -0.001278 0.005531
3.75522 2.87697 0.92751 0.001386 -0.006405 -0.010661
4.24413 2.53410 13.20124 0.002803 -0.005110 0.003150
5.42198 1.79316 13.10128 -0.012020 0.003408 -0.010054
6.12091 1.40095 0.70440 0.012049 -0.008485 -0.016289
12.08825 6.85648 11.03235 0.001377 -0.008052 0.002659
3.37993 8.51564 1.87732 0.007782 0.001459 -0.013166
6.19865 2.15864 8.90527 0.002135 -0.008307 0.002494
8.43355 7.46663 12.39416 0.003594 -0.004572 -0.001882
13.38658 13.01695 4.43240 -0.007202 -0.011319 -0.017140
12.26425 1.05744 10.93737 -0.007448 0.003191 0.005195
6.69635 5.62731 4.89726 -0.004779 -0.001400 0.005350
3.74021 9.64447 9.49558 0.000995 -0.006512 -0.006074
12.04146 5.03183 7.38880 0.015412 0.001742 -0.018493
9.29774 10.56572 4.70820 0.002888 -0.001111 -0.000754
3.80043 11.12376 6.75618 0.000772 0.004366 0.013867
12.20816 4.84475 12.19737 -0.000042 0.002310 0.005571
12.55299 8.95537 10.14611 0.004190 -0.009287 0.007984
3.06896 6.27475 2.50918 -0.002656 0.008824 -0.000622
3.33783 10.49487 0.61158 0.000466 -0.000109 0.003276
12.30172 11.47978 12.73475 -0.012708 -0.019414 -0.026872
7.70990 1.04202 10.31592 0.006722 -0.007521 0.009809
4.85187 3.84283 7.99869 0.004871 0.003864 0.003843
9.76734 5.76670 13.34438 -0.005034 0.002212 -0.003817
6.55315 8.45646 11.37563 0.004619 0.012005 0.003335
10.91228 2.79142 2.57880 0.002120 0.003854 0.026881
11.92524 11.29821 5.07302 0.000319 0.000461 0.002236
1.52415 1.25074 4.62975 -0.000701 -0.001019 0.003796
10.32479 13.32940 10.33961 0.000531 0.003095 -0.004092
2.31960 3.64602 10.99965 -0.014260 -0.000003 -0.014191
1.21218 0.97995 10.89117 0.005368 0.010215 0.007633
4.68939 4.41842 5.12258 0.001082 0.001906 -0.006948
8.17043 7.43032 4.90222 -0.001049 0.004333 -0.000919
2.00942 8.06494 9.18269 -0.002668 -0.000001 0.005847
5.90005 10.59842 9.37947 -0.015730 -0.019162 -0.001176
6.24746 1.46065 3.14920 0.015351 0.000184 0.024689
10.54167 5.67562 9.07362 -0.008352 0.009070 -0.000046
13.01926 4.87976 5.25200 -0.010603 0.005665 0.006836
8.77789 10.87910 6.97740 -0.012758 0.012802 0.012073
10.22456 9.66832 2.75622 0.003760 -0.006549 0.014718
1.37098 9.89758 11.98411 -0.000237 -0.006080 0.003179
1.04019 5.27605 0.52561 -0.003088 0.005103 -0.003010
5.22620 10.37893 2.44549 0.003293 -0.002137 -0.007735
5.40349 11.63804 4.57712 -0.002625 0.000523 0.005106
2.20368 9.26686 6.22678 -0.000223 0.000909 0.008379
2.03938 7.99583 4.09694 -0.002394 -0.002114 -0.000347
6.51382 11.58967 6.74743 0.002268 -0.000856 0.001271
7.53536 0.10050 7.77831 -0.000567 0.007279 0.001200
3.62437 1.73659 8.56770 -0.004624 0.013325 0.004538
2.59702 13.16905 7.54281 -0.009027 -0.002506 0.000584
5.44082 6.22812 9.67887 -0.002691 0.005078 -0.002249
8.90312 3.30363 11.97329 -0.005851 0.003572 0.000471
10.26362 7.73076 0.79553 -0.002556 0.000760 -0.001159
12.01509 9.45804 0.89812 -0.005418 -0.002104 -0.002280
10.24368 11.47761 11.07314 -0.001897 -0.001902 -0.003401
8.50161 9.73838 10.93347 0.001277 0.000649 -0.002839
1.28479 11.83860 0.15780 -0.005309 -0.002192 -0.014948
1.82651 12.52937 2.47864 -0.000084 -0.000493 0.007693
11.08674 13.08515 3.26173 0.002769 -0.003716 -0.003503
10.54511 12.29881 0.98445 0.001141 -0.002355 -0.010829
1.48743 1.80384 7.65928 -0.004247 -0.003225 0.001343
10.90073 12.23630 7.73210 0.005773 0.010248 0.002398
9.78732 1.12909 11.97250 0.001503 -0.004649 -0.003698
9.13910 1.91346 0.66934 0.000451 -0.004443 0.007859
13.26715 2.67239 1.61667 -0.004255 0.004534 0.015458
0.46914 1.84023 12.93383 -0.006197 -0.001976 -0.000097
8.92035 4.07160 1.16233 -0.001667 0.002560 -0.018302
7.00807 5.23812 2.22457 0.000907 0.000611 0.001855
8.49807 4.14960 6.10915 -0.004076 0.001003 0.008642
10.39749 2.92707 5.03569 0.006671 -0.005300 0.010941
7.23730 9.09451 7.22814 -0.003400 -0.003317 -0.003515
3.12702 6.13354 7.18129 -0.006172 -0.004245 -0.007984
1.09275 10.12064 9.31139 0.006379 0.002198 0.006100
13.40313 12.11455 9.97288 0.008028 0.002662 0.000879
3.57243 0.29338 11.57324 0.000598 0.007561 0.005008
4.73730 11.64732 11.05212 0.005458 -0.002950 0.005300
13.28314 3.36038 11.25936 -0.003838 0.004169 -0.000247
11.52501 3.44086 9.50079 -0.001847 0.005643 -0.004848
1.16182 4.97720 6.93120 -0.008182 -0.013945 0.016096
2.92348 4.34009 8.54685 -0.005737 -0.004512 -0.003815
11.80207 7.26510 3.76165 -0.008641 0.000448 0.014410
9.74133 8.43264 8.26681 0.004927 -0.004983 0.002074
7.79778 10.63860 2.48576 -0.000128 0.005081 -0.001877
6.39717 12.54458 1.74456 0.006033 -0.000165 0.006531
7.87439 1.43445 5.02620 0.003480 0.001636 0.004032
9.28317 12.98965 5.77554 0.008517 0.003505 0.001849
4.06213 2.74217 3.07555 0.005035 0.001107 0.015968
2.84246 3.46747 1.02103 -0.002470 0.006239 0.007124
5.81420 1.49982 12.12719 -0.002502 0.002636 -0.001258
7.05328 0.84546 0.60919 -0.008922 0.001536 0.004641
11.31291 6.59603 10.41364 0.001631 0.003648 0.003942
3.70446 2.84778 12.30952 0.005901 -0.009452 0.013414
-----------------------------------------------------------------------------------
total drift: -0.002701 0.011358 0.037127
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6412159350 eV
energy without entropy= -1428.6887661664 energy(sigma->0) = -1428.65706601
d Force = 0.1672322E-03[ 0.110E-03, 0.225E-03] d Energy = 0.1922092E-03-0.250E-04
d Force = 0.2183772E+00[ 0.219E+00, 0.218E+00] d Ewald = 0.2183773E+00-0.597E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4376790E-03 (-0.3433094E-01)
number of electron 692.0000010 magnetization
augmentation part 29.5112403 magnetization
free energy = -0.142864077811E+04 energy without entropy= -0.142868829748E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 2) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.5672235E-03 (-0.7218539E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5115239 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
0.9503
free energy = -0.142864134533E+04 energy without entropy= -0.142868892289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4276850E-04 (-0.1726734E-04)
number of electron 692.0000010 magnetization
augmentation part 29.5115022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
0.9757 2.0124
free energy = -0.142864130256E+04 energy without entropy= -0.142868889454E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 4) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.6736518E-06 (-0.1029667E-04)
number of electron 692.0000010 magnetization
augmentation part 29.5113389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
2.2845 0.9423 0.9423
free energy = -0.142864130189E+04 energy without entropy= -0.142868887052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 121( 5) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.2629531E-07 (-0.1673265E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5113389 magnetization
free energy = -0.142864130186E+04 energy without entropy= -0.142868890059E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.3224 7 -55.3359 8 -55.2215 9 -57.2603 10 -57.2854
11 -55.3770 12 -54.4570 13 -54.3383 14 -55.8907 15 -54.3899
16 -54.5077 17 -55.6913 18 -54.2702 19 -54.3712 20 -55.4068
21 -54.4247 22 -54.2610 23 -57.4245 24 -55.5340 25 -55.5290
26 -57.4651 27 -55.4308 28 -55.5365 29 -55.5073 30 -55.3547
31 -57.4034 32 -57.4420 33 -55.3184 34 -54.1308 35 -54.0807
36 -55.4448 37 -53.8958 38 -54.1539 39 -55.5835 40 -54.1474
41 -54.3212 42 -55.2670 43 -54.2806 44 -54.1376 45 -57.3229
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51 -55.2732 52 -55.2183 53 -56.9596 54 -57.5128 55 -55.3785
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131 -77.3094 132 -76.1022 133 -75.9417 134 -75.5409 135 -75.7707
136 -77.1990 137 -75.8604 138 -76.0225 139 -76.0134 140 -75.8750
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191 -37.8196 192 -36.8817 193 -37.0609 194 -37.3209 195 -37.5716
196 -39.8354 197 -36.7894
E-fermi : -0.3950 XC(G=0): -7.3458 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.452 -0.035 -0.307 -0.106 -0.004 -0.068
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3846.28925 100.42500 -2803.65652 -141.00106 2265.76587 1185.00021
Hartree 6008.39881 9686.54572 6614.39582 -285.60458 1159.90021 245.07996
E(xc) -2772.85498 -2774.58262 -2771.80957 1.09178 5.78064 5.02384
Local -10797.97862-18511.10888-12491.50933 455.46337 -3354.14076 -1347.48444
n-local -1259.49554 -1258.80125 -1258.55469 -8.32901 0.24639 -5.35026
augment 137.10083 139.36061 140.83977 -0.39038 2.27413 0.16184
Kinetic 11615.03740 11706.59038 11656.01055 -19.38382 -80.90875 -77.94075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2669715 -15.7566645 -18.4695958 1.8462946 -1.0822652 4.4903942
in kB -13.2177974 -10.2762467 -12.0455775 1.2041241 -0.7058362 2.9285639
external PRESSURE = -11.8465405 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.546E+02 -.239E+02 -.194E+02 0.552E+02 0.250E+02 0.192E+02 -.591E+00 -.106E+01 0.212E+00 0.259E-03 -.164E-03 0.108E-02
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-----------------------------------------------------------------------------------------------
0.113E+02 0.370E+01 0.594E+02 0.129E-11 -.144E-11 0.412E-12 -.113E+02 -.368E+01 -.594E+02 -.336E-02 -.128E-01 -.304E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62525 5.97032 11.95693 -0.014957 -0.011633 -0.007702
0.30956 6.67857 12.56443 0.012617 -0.003450 0.008421
0.40139 7.94764 11.97448 0.005560 0.004385 -0.002212
12.79787 8.05348 10.93646 -0.022071 0.025219 -0.035866
1.32388 8.89483 12.40515 -0.003800 0.008842 -0.014333
2.12686 8.49029 13.46511 0.007365 -0.006697 0.020369
2.04301 7.21460 0.50389 0.004460 0.007646 0.005127
1.13998 6.25675 0.05963 -0.009451 -0.009083 -0.001869
2.87901 7.19726 1.73109 0.004118 -0.018914 0.011798
3.01780 9.32711 0.76689 0.000365 -0.010411 0.000830
3.64180 9.10244 3.14601 0.007950 0.012404 0.024632
4.58781 10.11656 3.28590 -0.015054 -0.007178 0.002018
4.68347 10.82775 4.48357 -0.013834 -0.009736 0.008472
3.82735 10.50284 5.53455 -0.006389 -0.015825 -0.036966
2.88355 9.47579 5.40132 0.015279 0.013702 -0.018194
2.79072 8.77680 4.21187 0.009036 0.017326 0.001413
4.48292 12.29629 7.06026 -0.001483 -0.008143 0.001058
5.87121 12.39480 7.09693 0.006510 -0.005014 -0.002827
6.45221 0.04705 7.68296 -0.008523 0.019599 0.013525
5.64020 1.05094 8.21323 0.004603 0.015872 0.006416
4.24769 0.95945 8.13309 0.024950 -0.006920 0.000706
3.67421 13.31360 7.55277 0.005801 0.012160 0.006257
7.16203 2.06532 9.94504 -0.018246 0.018995 -0.014635
7.29418 3.44104 10.49851 -0.012131 -0.003837 -0.005637
6.36436 4.26277 9.85355 -0.006178 0.015769 0.001832
5.68690 3.46495 8.80999 0.011974 -0.021601 -0.004547
6.17892 5.60276 10.17825 0.000911 -0.010270 -0.002457
7.04124 6.08434 11.15421 0.016718 0.003172 0.013538
7.99531 5.27184 11.77224 0.000303 0.001211 -0.000612
8.14378 3.91855 11.49010 0.002808 0.009811 0.004567
8.85421 6.12783 12.61915 0.000800 0.007617 -0.001081
7.24757 7.48111 11.61815 0.001942 0.002366 -0.005126
9.29754 8.58242 12.59502 0.008619 0.008438 0.005285
10.26909 8.53101 0.06271 0.003193 -0.002166 0.000099
11.26426 9.49816 0.11083 0.013105 0.008550 0.004372
11.26899 10.54037 12.72500 0.012650 0.007134 -0.004327
10.26438 10.63681 11.76252 0.022238 0.016429 0.000509
9.28074 9.65650 11.69067 0.002617 -0.006704 -0.001365
12.61595 11.97749 0.45360 -0.009207 0.010308 0.014523
0.48071 12.10262 0.84341 0.021295 0.004705 0.011204
0.78775 12.50001 2.15050 -0.002589 0.001829 0.005454
13.21979 12.80450 3.03157 -0.007080 0.000134 0.023276
11.89010 12.78757 2.58730 0.004928 0.001651 -0.006376
11.58273 12.36111 1.31106 0.009050 0.009096 0.024906
12.54298 12.32474 5.32110 0.010428 0.012760 -0.002892
12.59883 13.03410 6.60508 -0.001767 -0.017033 -0.023046
0.19265 0.47130 6.54666 -0.006379 0.001748 0.014196
0.68270 0.52359 5.12529 0.005242 0.003284 0.000276
0.61484 1.15223 7.68513 0.027440 0.013262 -0.013143
13.30918 0.95430 8.82967 -0.006603 -0.001220 0.013336
12.13701 0.20340 8.79888 -0.001269 -0.001605 0.011553
11.76930 12.89700 7.70642 -0.003178 0.003743 0.001950
11.43722 0.31636 10.09094 0.014538 0.020937 0.016511
0.04001 1.47887 10.24461 -0.016351 -0.019671 -0.022327
11.90561 1.47648 12.25374 0.005439 -0.003701 -0.003826
10.55531 1.49691 12.64965 -0.007240 -0.009407 -0.009654
10.18885 1.94575 0.37972 -0.001526 -0.005161 -0.008848
11.16005 2.40688 1.27001 0.004794 -0.010585 -0.033687
12.50642 2.36049 0.89946 -0.002292 -0.004988 -0.017011
12.88040 1.88762 13.18274 -0.006614 -0.006774 -0.002639
9.76327 3.39914 3.03366 -0.026370 0.015782 0.004785
8.80097 4.03520 2.24044 0.015487 -0.010454 0.023965
7.73520 4.71026 2.84247 -0.009686 0.005317 -0.001162
7.61907 4.75374 4.23041 0.000534 0.008854 0.002304
8.57640 4.10147 5.02068 0.006568 -0.006083 -0.011211
9.63669 3.42386 4.43144 -0.013707 0.013664 -0.034136
5.38583 5.36887 5.40890 0.020289 0.001233 -0.010336
5.10949 6.50715 6.35901 0.006096 0.001637 -0.000388
6.21781 7.36260 6.35065 -0.001023 -0.002345 0.001297
7.16599 6.87522 5.32767 -0.011107 -0.039617 -0.027212
6.36327 8.44223 7.21763 -0.008932 0.021013 0.016840
5.29372 8.64772 8.07729 -0.001232 -0.000522 0.002313
4.14299 7.85739 8.04141 -0.006173 0.014952 0.008606
4.01891 6.75478 7.19352 -0.002325 -0.007090 -0.011289
3.14273 8.47322 8.96021 0.003208 0.017510 0.008306
5.09295 9.74783 9.04959 0.028140 0.038022 0.016403
3.03396 10.76300 10.03816 -0.005419 0.001695 0.004103
1.66894 10.91907 9.77076 0.019696 -0.009661 -0.001655
1.00221 12.08739 10.13044 -0.001756 -0.006386 -0.002438
1.70983 13.16264 10.67532 -0.009391 -0.004696 -0.003773
3.04056 12.96372 11.05739 -0.009621 -0.010616 -0.003912
3.69595 11.76799 10.76574 -0.027163 -0.020906 -0.015574
1.52540 3.59839 10.05295 0.022356 0.008383 -0.019945
0.11595 3.05310 10.24227 0.005881 0.006541 0.045002
12.57953 3.59314 9.27414 -0.015258 0.000886 -0.012035
12.96555 4.29576 8.18328 -0.007666 0.007333 0.000291
0.90067 4.50018 7.87688 0.020894 0.016376 -0.031395
1.87124 4.13940 8.74702 -0.009373 -0.010658 -0.003377
11.08394 5.87523 7.98791 0.003543 -0.026631 0.015471
10.87087 6.99651 7.06783 -0.006328 0.006268 -0.003116
11.50499 6.70303 5.85154 -0.006614 -0.009621 0.011735
12.28388 5.45439 6.03670 0.050607 -0.055826 -0.020828
11.37542 7.52175 4.73270 -0.010574 0.017812 -0.020121
10.62095 8.67152 4.94606 0.007417 -0.015705 -0.012844
10.10470 9.00980 6.19888 0.003979 0.001196 -0.007458
10.18869 8.18052 7.30535 -0.010476 0.007003 -0.009475
9.32827 10.25784 6.07225 0.017783 -0.031897 -0.023236
10.08549 9.65226 3.96486 -0.005366 0.000907 0.003972
8.61201 11.68757 4.18582 -0.003086 0.002003 -0.002687
7.82545 11.57931 3.03516 -0.016016 0.013227 -0.013071
7.04631 12.65744 2.61195 0.006811 -0.006454 0.006967
7.05699 0.37722 3.35374 -0.012500 0.003504 -0.013373
7.88610 0.49641 4.47542 -0.018752 0.009878 -0.010622
8.66337 12.89988 4.88666 0.008352 -0.008399 0.006167
5.60274 1.73646 1.95742 0.001331 -0.005598 -0.027364
4.42385 2.47709 2.08194 -0.003511 0.000087 0.019630
3.75492 2.87696 0.92829 0.019274 -0.013684 -0.013398
4.24352 2.53373 13.20193 0.002640 -0.009020 -0.007659
5.42149 1.79227 13.10112 -0.035812 0.020733 0.005619
6.12049 1.40083 0.70433 0.021801 -0.014144 -0.004585
12.08856 6.85620 11.03268 0.002809 -0.024390 0.011624
3.37996 8.51592 1.87764 0.005572 0.000921 -0.012315
6.19917 2.15906 8.90557 -0.000635 -0.014362 0.004310
8.43416 7.46726 12.39383 0.001860 -0.005300 -0.002439
13.38681 13.01681 4.43261 -0.006346 -0.013641 -0.039189
12.26383 1.05764 10.93694 -0.008251 0.002661 0.012852
6.69561 5.62726 4.89649 -0.010825 0.002062 0.011101
3.73967 9.64413 9.49538 0.000285 -0.015092 -0.011053
12.04133 5.03160 7.38890 0.009657 0.008916 -0.016526
9.29768 10.56548 4.70870 0.000071 0.005173 -0.006863
3.80038 11.12416 6.75692 0.003164 0.004895 0.010538
12.20856 4.84422 12.19799 0.003734 0.011176 0.004459
12.55309 8.95479 10.14623 0.011517 -0.023551 0.022346
3.06861 6.27523 2.51019 -0.005395 0.017083 -0.006477
3.33830 10.49465 0.61153 0.003679 0.012405 0.000997
12.30317 11.48010 12.73414 -0.016952 -0.023935 -0.025797
7.70888 1.04222 10.31748 0.013879 -0.021891 0.016803
4.85308 3.84319 7.99811 0.003093 0.007258 0.003140
9.76728 5.76743 13.34479 -0.004296 0.001338 -0.003484
6.55416 8.45724 11.37475 0.002534 0.017874 0.002853
10.91242 2.79164 2.57878 -0.001367 0.005529 0.028433
11.92501 11.29828 5.07247 -0.001429 -0.002668 0.001869
1.52456 1.25043 4.62992 -0.002506 -0.004176 0.005017
10.32415 13.33018 10.33942 -0.000406 0.000869 -0.007296
2.32064 3.64483 10.99812 -0.006474 -0.001502 0.000627
1.21184 0.97914 10.89139 0.000247 0.020122 0.008459
4.68849 4.41839 5.12182 -0.002148 -0.001700 -0.008293
8.16982 7.42985 4.90190 0.008405 0.012039 -0.001261
2.00888 8.06449 9.18258 -0.005434 -0.003051 0.005037
5.89936 10.59848 9.37902 -0.033133 -0.038582 -0.009465
6.24819 1.46135 3.14947 0.025338 -0.009341 0.029814
10.54181 5.67540 9.07377 -0.009196 0.011678 0.002544
13.01853 4.87922 5.25207 -0.029675 0.020786 0.023339
8.77802 10.87894 6.97771 -0.023809 0.026725 0.030417
10.22416 9.66818 2.75644 0.004625 -0.007467 0.021391
1.37125 9.89726 11.98402 -0.000925 -0.011366 0.005380
1.04014 5.27622 0.52667 -0.002114 0.008191 -0.003828
5.22645 10.37921 2.44556 0.004228 -0.001840 -0.006756
5.40371 11.63821 4.57745 0.002335 0.006251 0.005709
2.20333 9.26811 6.22733 -0.005830 -0.002701 0.011402
2.03879 7.99689 4.09742 -0.007269 -0.007834 -0.003203
6.51407 11.58997 6.74779 -0.001152 0.000986 0.002032
7.53567 0.10079 7.77884 -0.000941 0.006347 -0.000230
3.62474 1.73708 8.56824 -0.005474 0.013289 0.004346
2.59733 13.16941 7.54318 -0.011389 -0.002568 0.000494
5.44219 6.22887 9.67787 -0.003930 0.005362 -0.003727
8.90241 3.30388 11.97442 -0.002860 0.002961 0.002730
10.26348 7.73157 0.79596 -0.002280 0.006241 -0.005012
12.01537 9.45876 0.89871 -0.010737 -0.000536 -0.007955
10.24553 11.47769 11.07191 -0.002383 -0.007292 0.000602
8.50315 9.73860 10.93220 0.003106 0.000034 -0.000415
1.28560 11.83851 0.15786 -0.003575 -0.002757 -0.014472
1.82721 12.52924 2.47892 -0.002982 -0.000729 0.006575
11.08707 13.08553 3.26123 0.003157 -0.004940 -0.004551
10.54604 12.29921 0.98363 0.000068 -0.002199 -0.011738
1.48767 1.80323 7.65947 -0.012061 -0.008417 0.001306
10.90023 12.23637 7.73160 0.007700 0.012269 0.002420
9.78662 1.12911 11.97194 0.007117 -0.001290 0.003039
9.13889 1.91375 0.66918 0.001736 -0.004209 0.008059
13.26681 2.67222 1.61673 0.000367 0.005120 0.016165
0.46898 1.83993 12.93383 -0.007464 -0.002521 -0.001962
8.91995 4.07148 1.16158 -0.001223 0.001892 -0.017750
7.00721 5.23786 2.22363 0.008905 -0.005353 0.008738
8.49753 4.15001 6.10908 -0.004294 0.001481 0.001822
10.39718 2.92789 5.03525 0.011912 -0.009448 0.017196
7.23662 9.09423 7.22750 -0.006130 -0.006049 -0.003915
3.12642 6.13351 7.18078 -0.008063 -0.005550 -0.007171
1.09217 10.12020 9.31126 0.005052 0.001717 0.005528
13.40279 12.11421 9.97282 0.005150 0.003518 0.000804
3.57177 0.29271 11.57303 0.005938 0.015090 0.010742
4.73653 11.64685 11.05200 0.015428 -0.004017 0.007898
13.28399 3.36031 11.25974 0.000475 -0.001573 -0.022047
11.52523 3.44096 9.50143 0.001383 0.006344 -0.005319
1.16143 4.97617 6.93051 -0.009048 -0.015179 0.017061
2.92375 4.33863 8.54526 -0.013927 -0.005972 -0.002185
11.80155 7.26459 3.76177 -0.010104 0.001992 0.017440
9.74124 8.43274 8.26703 0.004225 -0.006553 0.007066
7.79787 10.63824 2.48611 -0.000477 0.009465 -0.000276
6.39743 12.54449 1.74457 0.006495 0.002689 0.008047
7.87496 1.43458 5.02641 0.003701 -0.000629 0.002519
9.28353 12.98957 5.77608 0.005187 0.002886 -0.001796
4.06334 2.74292 3.07673 0.006207 -0.000346 0.004586
2.84278 3.46771 1.02242 -0.012276 0.011174 0.005749
5.81272 1.49893 12.12682 0.001010 -0.000218 -0.003507
7.05292 0.84510 0.60862 -0.013911 0.004736 0.007801
11.31334 6.59524 10.41384 0.005308 0.006989 0.006032
3.70307 2.84709 12.31020 0.011557 -0.011984 0.021690
-----------------------------------------------------------------------------------
total drift: 0.002658 0.011691 0.035102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6413018627 eV
energy without entropy= -1428.6889005921 energy(sigma->0) = -1428.65716811
d Force = 0.3393477E-04[-0.151E-03, 0.219E-03] d Energy = 0.8592772E-04-0.520E-04
d Force = 0.4383556E+00[ 0.439E+00, 0.437E+00] d Ewald = 0.4383558E+00-0.259E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6771071E-04 (-0.5693994E-02)
number of electron 692.0000010 magnetization
augmentation part 29.5118323 magnetization
free energy = -0.142864123418E+04 energy without entropy= -0.142868883537E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 2) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.8950861E-04 (-0.1178321E-03)
number of electron 692.0000010 magnetization
augmentation part 29.5117500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
0.9513
free energy = -0.142864132369E+04 energy without entropy= -0.142868890516E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 122( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.7855902E-05 (-0.2844886E-05)
number of electron 692.0000010 magnetization
augmentation part 29.5117500 magnetization
free energy = -0.142864131583E+04 energy without entropy= -0.142868888344E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1530 2 -55.2519 3 -55.2693 4 -57.1726 5 -55.1169
6 -55.3224 7 -55.3359 8 -55.2214 9 -57.2606 10 -57.2853
11 -55.3768 12 -54.4568 13 -54.3382 14 -55.8904 15 -54.3899
16 -54.5077 17 -55.6914 18 -54.2701 19 -54.3712 20 -55.4071
21 -54.4247 22 -54.2611 23 -57.4244 24 -55.5339 25 -55.5288
26 -57.4651 27 -55.4308 28 -55.5367 29 -55.5073 30 -55.3548
31 -57.4036 32 -57.4420 33 -55.3183 34 -54.1305 35 -54.0805
36 -55.4450 37 -53.8955 38 -54.1537 39 -55.5839 40 -54.1476
41 -54.3211 42 -55.2671 43 -54.2805 44 -54.1378 45 -57.3229
46 -55.3487 47 -55.4257 48 -57.3080 49 -55.2917 50 -55.4984
51 -55.2732 52 -55.2185 53 -56.9596 54 -57.5126 55 -55.3786
56 -54.2079 57 -54.2988 58 -55.7116 59 -54.1804 60 -54.2804
61 -55.9876 62 -54.3965 63 -54.5668 64 -55.4091 65 -54.6691
66 -54.5114 67 -57.2271 68 -55.3983 69 -55.3959 70 -57.2855
71 -55.2415 72 -55.3408 73 -55.3890 74 -55.3175 75 -57.3277
76 -57.1695 77 -55.3170 78 -54.1836 79 -54.2379 80 -55.7604
81 -54.1467 82 -54.1952 83 -56.4714 84 -55.0606 85 -55.0469
86 -56.0676 87 -55.1988 88 -54.6396 89 -57.8912 90 -55.6218
91 -55.6253 92 -57.7358 93 -55.4329 94 -55.4622 95 -55.4398
96 -55.4202 97 -57.3621 98 -57.3121 99 -55.4530 100 -54.5495
101 -54.4361 102 -55.8763 103 -54.3207 104 -54.5267 105 -55.4675
106 -53.7918 107 -53.8562 108 -53.6464 109 -53.9755 110 -54.0519
111 -70.2707 112 -70.6451 113 -70.8995 114 -70.8719 115 -70.7008
116 -70.5762 117 -70.5993 118 -70.6967 119 -71.2075 120 -70.8109
121 -77.2840 122 -75.8429 123 -75.8154 124 -75.9609 125 -76.0206
126 -76.8745 127 -76.1020 128 -76.1846 129 -76.1414 130 -76.1463
131 -77.3088 132 -76.1020 133 -75.9421 134 -75.5406 135 -75.7702
136 -77.1990 137 -75.8603 138 -76.0224 139 -76.0126 140 -75.8761
141 -77.1417 142 -76.7099 143 -76.4589 144 -76.0791 145 -76.0030
146 -37.9651 147 -38.1321 148 -37.6405 149 -37.6472 150 -37.7748
151 -37.7884 152 -37.4846 153 -37.5260 154 -37.7705 155 -37.6704
156 -38.4102 157 -38.2197 158 -37.2831 159 -37.4102 160 -36.9839
161 -37.2975 162 -37.3371 163 -37.4335 164 -37.5808 165 -37.4518
166 -38.3004 167 -38.1327 168 -37.2380 169 -37.7262 170 -37.4181
171 -37.4442 172 -37.6428 173 -37.7259 174 -38.0357 175 -37.8673
176 -38.1867 177 -38.2673 178 -37.2758 179 -37.6857 180 -37.3885
181 -37.2108 182 -37.8991 183 -38.1207 184 -38.1899 185 -37.7543
186 -38.3403 187 -38.3764 188 -37.7067 189 -37.7492 190 -37.6053
191 -37.8195 192 -36.8826 193 -37.0595 194 -37.3199 195 -37.5731
196 -39.8364 197 -36.7911
E-fermi : -0.3950 XC(G=0): -7.3457 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0020 2.00000
2 -22.6873 2.00000
3 -22.6851 2.00000
4 -22.6230 2.00000
5 -22.6219 2.00000
6 -22.5702 2.00000
7 -22.5631 2.00000
8 -22.5452 2.00000
9 -22.4743 2.00000
10 -22.4496 2.00000
11 -22.4158 2.00000
12 -22.3981 2.00000
13 -22.3456 2.00000
14 -22.2966 2.00000
15 -22.2243 2.00000
16 -22.1000 2.00000
17 -22.0800 2.00000
18 -21.9909 2.00000
19 -21.9333 2.00000
20 -21.9102 2.00000
21 -21.8735 2.00000
22 -21.8643 2.00000
23 -21.8009 2.00000
24 -21.7377 2.00000
25 -21.5061 2.00000
26 -20.2881 2.00000
27 -19.9472 2.00000
28 -19.8857 2.00000
29 -19.8840 2.00000
30 -19.7755 2.00000
31 -19.7523 2.00000
32 -19.7343 2.00000
33 -19.6914 2.00000
34 -19.6478 2.00000
35 -19.3841 2.00000
36 -18.1776 2.00000
37 -18.1012 2.00000
38 -17.9790 2.00000
39 -17.9343 2.00000
40 -17.7648 2.00000
41 -17.2921 2.00000
42 -17.1353 2.00000
43 -17.1187 2.00000
44 -16.9796 2.00000
45 -16.9088 2.00000
46 -16.8503 2.00000
47 -16.7668 2.00000
48 -16.6894 2.00000
49 -16.5932 2.00000
50 -16.4014 2.00000
51 -16.0294 2.00000
52 -15.9569 2.00000
53 -15.8613 2.00000
54 -15.7555 2.00000
55 -15.6331 2.00000
56 -15.3707 2.00000
57 -15.2882 2.00000
58 -15.2521 2.00000
59 -15.0731 2.00000
60 -15.0201 2.00000
61 -15.0004 2.00000
62 -14.7876 2.00000
63 -14.7574 2.00000
64 -14.7269 2.00000
65 -14.4256 2.00000
66 -14.3382 2.00000
67 -14.2894 2.00000
68 -14.2339 2.00000
69 -14.1986 2.00000
70 -14.1807 2.00000
71 -14.0953 2.00000
72 -14.0254 2.00000
73 -13.9910 2.00000
74 -13.9760 2.00000
75 -13.9300 2.00000
76 -13.8695 2.00000
77 -13.7142 2.00000
78 -13.6423 2.00000
79 -13.4940 2.00000
80 -13.3841 2.00000
81 -13.0485 2.00000
82 -12.9259 2.00000
83 -12.8965 2.00000
84 -12.7852 2.00000
85 -12.6634 2.00000
86 -12.5763 2.00000
87 -12.5531 2.00000
88 -12.5099 2.00000
89 -12.4509 2.00000
90 -12.2903 2.00000
91 -12.1781 2.00000
92 -12.0093 2.00000
93 -11.9644 2.00000
94 -11.7543 2.00000
95 -11.7004 2.00000
96 -11.6253 2.00000
97 -11.4729 2.00000
98 -11.4570 2.00000
99 -11.3269 2.00000
100 -11.2060 2.00000
101 -11.1703 2.00000
102 -11.0723 2.00000
103 -11.0454 2.00000
104 -10.9951 2.00000
105 -10.9867 2.00000
106 -10.8977 2.00000
107 -10.8320 2.00000
108 -10.6952 2.00000
109 -10.6602 2.00000
110 -10.5726 2.00000
111 -10.5504 2.00000
112 -10.5309 2.00000
113 -10.4229 2.00000
114 -10.3801 2.00000
115 -10.3438 2.00000
116 -10.2726 2.00000
117 -10.2667 2.00000
118 -10.2079 2.00000
119 -10.1821 2.00000
120 -10.1141 2.00000
121 -10.0554 2.00000
122 -10.0078 2.00000
123 -9.9207 2.00000
124 -9.8006 2.00000
125 -9.7134 2.00000
126 -9.5792 2.00000
127 -9.4772 2.00000
128 -9.4178 2.00000
129 -9.3298 2.00000
130 -9.2192 2.00000
131 -9.1772 2.00000
132 -9.1194 2.00000
133 -9.1081 2.00000
134 -9.0470 2.00000
135 -8.9508 2.00000
136 -8.8625 2.00000
137 -8.8171 2.00000
138 -8.7992 2.00000
139 -8.7878 2.00000
140 -8.7139 2.00000
141 -8.7059 2.00000
142 -8.4672 2.00000
143 -8.4013 2.00000
144 -8.3577 2.00000
145 -8.2839 2.00000
146 -8.1476 2.00000
147 -8.1114 2.00000
148 -8.0757 2.00000
149 -8.0186 2.00000
150 -7.9045 2.00000
151 -7.8709 2.00000
152 -7.8507 2.00000
153 -7.8038 2.00000
154 -7.7806 2.00000
155 -7.7149 2.00000
156 -7.6751 2.00000
157 -7.6282 2.00000
158 -7.5752 2.00000
159 -7.5330 2.00000
160 -7.4285 2.00000
161 -7.3978 2.00000
162 -7.3439 2.00000
163 -7.3018 2.00000
164 -7.2163 2.00000
165 -7.1916 2.00000
166 -7.1565 2.00000
167 -7.1461 2.00000
168 -7.1237 2.00000
169 -7.1176 2.00000
170 -7.1064 2.00000
171 -7.0521 2.00000
172 -7.0306 2.00000
173 -7.0177 2.00000
174 -7.0026 2.00000
175 -6.9644 2.00000
176 -6.9354 2.00000
177 -6.9129 2.00000
178 -6.8924 2.00000
179 -6.8542 2.00000
180 -6.8254 2.00000
181 -6.8168 2.00000
182 -6.8012 2.00000
183 -6.7494 2.00000
184 -6.7437 2.00000
185 -6.6911 2.00000
186 -6.6824 2.00000
187 -6.6642 2.00000
188 -6.6331 2.00000
189 -6.5882 2.00000
190 -6.5676 2.00000
191 -6.5213 2.00000
192 -6.4834 2.00000
193 -6.4644 2.00000
194 -6.4396 2.00000
195 -6.3974 2.00000
196 -6.3882 2.00000
197 -6.3787 2.00000
198 -6.3626 2.00000
199 -6.3394 2.00000
200 -6.2966 2.00000
201 -6.2737 2.00000
202 -6.2263 2.00000
203 -6.1926 2.00000
204 -6.1768 2.00000
205 -6.1456 2.00000
206 -6.1235 2.00000
207 -6.1093 2.00000
208 -6.1054 2.00000
209 -6.0549 2.00000
210 -6.0240 2.00000
211 -6.0042 2.00000
212 -5.9967 2.00000
213 -5.9550 2.00000
214 -5.9438 2.00000
215 -5.9207 2.00000
216 -5.9114 2.00000
217 -5.8918 2.00000
218 -5.8689 2.00000
219 -5.8557 2.00000
220 -5.8305 2.00000
221 -5.7996 2.00000
222 -5.7717 2.00000
223 -5.7529 2.00000
224 -5.7125 2.00000
225 -5.6861 2.00000
226 -5.6820 2.00000
227 -5.6406 2.00000
228 -5.6219 2.00000
229 -5.5807 2.00000
230 -5.5488 2.00000
231 -5.5343 2.00000
232 -5.5164 2.00000
233 -5.5115 2.00000
234 -5.4598 2.00000
235 -5.4519 2.00000
236 -5.4024 2.00000
237 -5.3808 2.00000
238 -5.3609 2.00000
239 -5.3282 2.00000
240 -5.3065 2.00000
241 -5.2859 2.00000
242 -5.2599 2.00000
243 -5.2384 2.00000
244 -5.1999 2.00000
245 -5.1873 2.00000
246 -5.1708 2.00000
247 -5.1212 2.00000
248 -5.1082 2.00000
249 -5.0910 2.00000
250 -5.0846 2.00000
251 -5.0582 2.00000
252 -5.0109 2.00000
253 -4.9801 2.00000
254 -4.9619 2.00000
255 -4.9441 2.00000
256 -4.9189 2.00000
257 -4.8543 2.00000
258 -4.8417 2.00000
259 -4.8180 2.00000
260 -4.7870 2.00000
261 -4.7710 2.00000
262 -4.7400 2.00000
263 -4.6963 2.00000
264 -4.6489 2.00000
265 -4.6311 2.00000
266 -4.5638 2.00000
267 -4.4913 2.00000
268 -4.3960 2.00000
269 -4.3394 2.00000
270 -4.3200 2.00000
271 -4.3023 2.00000
272 -4.1540 2.00000
273 -4.1364 2.00000
274 -4.1132 2.00000
275 -4.0774 2.00000
276 -3.9946 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3845.68115 100.94273 -2804.60312 -141.23433 2265.92658 1184.45175
Hartree 6008.72372 9686.83690 6613.97271 -285.69287 1160.04247 244.74533
E(xc) -2772.86205 -2774.58978 -2771.82193 1.09107 5.78058 5.02280
Local -10798.87229-18511.87670-12490.17983 455.76943 -3354.45429 -1346.63579
n-local -1259.51319 -1258.81820 -1258.56528 -8.32797 0.24328 -5.34801
augment 137.10105 139.35954 140.83997 -0.39050 2.27432 0.16246
Kinetic 11615.06986 11706.60113 11656.15734 -19.36396 -80.89650 -77.92348
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2196711 -15.7300041 -18.3857640 1.8508898 -1.0835621 4.4750606
in kB -13.1869489 -10.2588592 -11.9909037 1.2071210 -0.7066820 2.9185636
external PRESSURE = -11.8122373 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.376E+02 -.161E+02 -.440E+02 -.396E+02 0.176E+02 0.493E+02 0.194E+01 -.146E+01 -.538E+01 0.726E-03 0.328E-03 0.349E-03
0.444E+02 -.299E+02 -.174E+02 -.492E+02 0.330E+02 0.180E+02 0.480E+01 -.313E+01 -.523E+00 0.249E-03 -.460E-04 0.821E-03
-.130E+02 0.263E+02 0.253E+02 0.151E+02 -.279E+02 -.304E+02 -.208E+01 0.160E+01 0.511E+01 -.536E-03 -.673E-03 -.407E-04
-.394E+02 0.369E+02 0.214E+02 0.443E+02 -.398E+02 -.220E+02 -.492E+01 0.295E+01 0.570E+00 -.179E-03 -.124E-03 -.505E-04
0.547E+02 0.352E+01 0.315E+02 -.602E+02 -.540E+01 -.359E+02 0.551E+01 0.189E+01 0.436E+01 -.175E-03 -.308E-03 -.195E-03
0.107E+02 -.182E+02 0.160E+02 -.137E+02 0.200E+02 -.208E+02 0.301E+01 -.176E+01 0.482E+01 -.566E-03 -.487E-03 0.292E-03
-----------------------------------------------------------------------------------------------
0.114E+02 0.371E+01 0.595E+02 0.405E-12 0.526E-12 -.490E-12 -.113E+02 -.369E+01 -.594E+02 -.939E-02 -.125E-01 -.609E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62508 5.97048 11.95665 -0.011948 -0.010342 -0.004982
0.30948 6.67869 12.56421 0.011133 -0.004676 0.008068
0.40126 7.94780 11.97436 0.005670 0.005032 -0.002871
12.79768 8.05374 10.93628 -0.017256 0.017070 -0.027382
1.32379 8.89497 12.40503 -0.003304 0.004526 -0.010786
2.12677 8.49026 13.46503 0.007584 -0.002700 0.017690
2.04301 7.21456 0.50363 0.003056 0.004226 0.005852
1.13990 6.25670 0.05931 -0.006851 -0.005256 -0.001673
2.87912 7.19707 1.73080 0.002149 -0.014839 0.009398
3.01775 9.32707 0.76684 0.000360 -0.007183 0.000353
3.64187 9.10223 3.14595 0.006282 0.009970 0.019891
4.58764 10.11638 3.28581 -0.008860 -0.002883 0.001404
4.68337 10.82755 4.48348 -0.008454 -0.006200 0.002764
3.82736 10.50259 5.53426 -0.005132 -0.010405 -0.028727
2.88380 9.47554 5.40115 0.006977 0.007562 -0.015469
2.79092 8.77651 4.21176 0.005320 0.013300 0.001442
4.48289 12.29610 7.06013 -0.003916 -0.008149 0.000270
5.87116 12.39465 7.09679 0.005405 -0.002221 -0.001099
6.45207 0.04697 7.68289 -0.006711 0.017165 0.010589
5.64010 1.05094 8.21297 0.004059 0.012343 0.007575
4.24762 0.95928 8.13293 0.022000 -0.006474 -0.000407
3.67411 13.31344 7.55263 0.007039 0.010784 0.005743
7.16213 2.06525 9.94457 -0.014983 0.012469 -0.011078
7.29416 3.44087 10.49819 -0.011308 -0.002795 -0.003950
6.36411 4.26260 9.85353 -0.005321 0.013403 0.001555
5.68663 3.46472 8.80998 0.010321 -0.017696 -0.003808
6.17853 5.60248 10.17849 0.001348 -0.009274 -0.002655
7.04104 6.08399 11.15436 0.014654 0.006702 0.012326
7.99526 5.27158 11.77217 0.000469 0.001189 -0.001324
8.14385 3.91836 11.48977 0.003857 0.008776 0.005107
8.85415 6.12757 12.61911 0.000274 0.008012 -0.001881
7.24727 7.48079 11.61834 0.001480 0.003082 -0.003635
9.29720 8.58230 12.59522 0.008663 0.004254 0.005242
10.26901 8.53070 0.06266 0.000263 -0.003076 -0.000076
11.26407 9.49780 0.11079 0.013518 0.012137 0.002103
11.26852 10.54023 12.72517 0.012623 0.006097 -0.003293
10.26380 10.63675 11.76286 0.022017 0.015938 0.000997
9.28023 9.65639 11.69102 0.002128 -0.006963 -0.001186
12.61550 11.97743 0.45381 -0.005623 0.008570 0.010766
0.48036 12.10268 0.84337 0.019970 0.004875 0.015102
0.78746 12.50003 2.15051 -0.003353 0.000847 0.002626
13.21956 12.80440 3.03172 -0.003621 0.001121 0.017278
11.88997 12.78753 2.58746 0.000168 0.000681 -0.006255
11.58240 12.36096 1.31130 0.008216 0.010542 0.026284
12.54300 12.32481 5.32119 0.009505 0.009681 -0.004965
12.59889 13.03410 6.60511 -0.002795 -0.014281 -0.018354
0.19256 0.47148 6.54669 -0.004496 0.001680 0.011909
0.68254 0.52376 5.12525 0.005272 0.001815 0.000085
0.61494 1.15242 7.68511 0.019268 0.009315 -0.011200
13.30919 0.95440 8.82970 -0.003318 0.000265 0.011292
12.13708 0.20344 8.79907 0.000486 -0.002365 0.006336
11.76945 12.89699 7.70658 -0.002792 0.003885 0.001007
11.43740 0.31631 10.09112 0.012318 0.019007 0.016406
0.04005 1.47895 10.24458 -0.016009 -0.017226 -0.019093
11.90579 1.47654 12.25376 0.004184 -0.003877 0.000306
10.55555 1.49689 12.64978 -0.007345 -0.009687 -0.010390
10.18891 1.94565 0.37978 0.000050 -0.005000 -0.009524
11.16011 2.40677 1.26998 0.001978 -0.008300 -0.028240
12.50643 2.36051 0.89952 0.001704 -0.004425 -0.016069
12.88049 1.88767 13.18285 -0.005912 -0.007350 -0.006070
9.76330 3.39914 3.03378 -0.020695 0.012729 0.005288
8.80112 4.03529 2.24075 0.013945 -0.009743 0.020117
7.73542 4.71037 2.84275 -0.008573 0.003889 0.001490
7.61932 4.75372 4.23066 -0.000637 0.009690 0.001448
8.57663 4.10131 5.02079 0.005142 -0.004639 -0.010550
9.63687 3.42374 4.43153 -0.011726 0.011272 -0.030744
5.38620 5.36893 5.40918 0.017119 0.000058 -0.009404
5.10987 6.50723 6.35932 0.003112 -0.000245 -0.000863
6.21817 7.36267 6.35092 -0.000962 -0.001908 0.000239
7.16624 6.87524 5.32775 -0.008128 -0.034483 -0.023886
6.36359 8.44236 7.21789 -0.009774 0.018357 0.015287
5.29396 8.64780 8.07751 0.000854 0.000542 0.001069
4.14323 7.85753 8.04160 -0.007169 0.012322 0.006886
4.01915 6.75484 7.19369 -0.000529 -0.004934 -0.009569
3.14298 8.47346 8.96036 0.001856 0.014487 0.006288
5.09325 9.74801 9.04976 0.020839 0.028548 0.012944
3.03419 10.76317 10.03824 -0.005573 0.000080 0.002937
1.66920 10.91924 9.77083 0.016815 -0.009001 -0.002102
1.00238 12.08754 10.13044 -0.001014 -0.005321 -0.001851
1.71000 13.16288 10.67529 -0.009485 -0.004551 -0.003409
3.04076 12.96395 11.05734 -0.008037 -0.008846 -0.002063
3.69615 11.76815 10.76574 -0.022749 -0.017679 -0.013135
1.52527 3.59877 10.05319 0.021727 0.006346 -0.009829
0.11581 3.05323 10.24251 0.007187 0.005313 0.030093
12.57944 3.59317 9.27407 -0.011319 0.001167 -0.010993
12.96559 4.29593 8.18332 -0.007465 0.006768 0.000938
0.90074 4.50059 7.87710 0.020635 0.013674 -0.027965
1.87123 4.13985 8.74745 -0.012991 -0.009033 -0.006803
11.08392 5.87519 7.98784 0.003637 -0.022812 0.014087
10.87095 6.99657 7.06776 -0.007431 0.006923 -0.003619
11.50512 6.70311 5.85152 -0.004725 -0.009022 0.007060
12.28422 5.45440 6.03656 0.038016 -0.045529 -0.011426
11.37559 7.52191 4.73260 -0.010250 0.015324 -0.016246
10.62112 8.67164 4.94590 0.005504 -0.013996 -0.013384
10.10484 9.00993 6.19869 0.003501 -0.000579 -0.005581
10.18874 8.18067 7.30516 -0.009372 0.003651 -0.006696
9.32830 10.25781 6.07204 0.013614 -0.024286 -0.017249
10.08552 9.65235 3.96472 -0.003385 0.000130 0.004527
8.61205 11.68764 4.18565 -0.004381 0.001266 -0.003662
7.82539 11.57937 3.03505 -0.013484 0.009865 -0.012209
7.04623 12.65732 2.61193 0.003361 -0.001274 0.004873
7.05671 0.37717 3.35366 -0.008955 0.001475 -0.011503
7.88587 0.49640 4.47531 -0.017475 0.007643 -0.010965
8.66332 12.89989 4.88644 0.006428 -0.005268 0.006820
5.60260 1.73630 1.95714 0.001904 -0.004521 -0.015490
4.42369 2.47692 2.08169 -0.003122 -0.000095 0.013721
3.75504 2.87697 0.92797 0.012037 -0.010791 -0.011985
4.24377 2.53388 13.20165 0.002557 -0.007669 -0.003312
5.42169 1.79263 13.10119 -0.026270 0.013645 -0.000908
6.12066 1.40088 0.70436 0.017780 -0.012041 -0.009345
12.08844 6.85632 11.03255 0.002413 -0.018324 0.008367
3.37995 8.51581 1.87751 0.006602 0.001705 -0.012253
6.19896 2.15889 8.90545 0.001157 -0.011381 0.004185
8.43391 7.46700 12.39397 0.003151 -0.004244 -0.002355
13.38672 13.01687 4.43253 -0.006594 -0.012806 -0.029987
12.26400 1.05756 10.93712 -0.008464 0.002849 0.009071
6.69591 5.62728 4.89681 -0.009092 0.000440 0.008364
3.73989 9.64427 9.49546 -0.000144 -0.012201 -0.009252
12.04138 5.03169 7.38886 0.011734 0.005706 -0.016822
9.29771 10.56558 4.70849 0.001069 0.002314 -0.003410
3.80040 11.12400 6.75662 0.002113 0.005056 0.012590
12.20839 4.84444 12.19774 0.002800 0.007522 0.005451
12.55305 8.95503 10.14618 0.008607 -0.018434 0.016778
3.06875 6.27504 2.50978 -0.004602 0.014281 -0.002850
3.33811 10.49474 0.61155 0.002926 0.007150 0.001824
12.30258 11.47997 12.73439 -0.013327 -0.021630 -0.027490
7.70930 1.04214 10.31684 0.009961 -0.015812 0.015387
4.85259 3.84304 7.99835 0.005209 0.006106 0.003033
9.76730 5.76713 13.34462 -0.004562 0.002455 -0.003160
6.55375 8.45692 11.37511 0.004102 0.016509 0.002106
10.91236 2.79155 2.57879 0.000113 0.005104 0.027617
11.92511 11.29825 5.07269 -0.001114 -0.001530 0.001452
1.52439 1.25056 4.62985 -0.001367 -0.003109 0.004662
10.32441 13.32986 10.33950 -0.000628 0.002381 -0.006221
2.32021 3.64531 10.99874 -0.008520 -0.001875 -0.006947
1.21198 0.97947 10.89130 0.001652 0.015131 0.008464
4.68886 4.41840 5.12213 -0.001692 -0.000534 -0.008348
8.17007 7.43004 4.90203 0.004306 0.008580 -0.001385
2.00910 8.06468 9.18263 -0.004881 -0.002202 0.005332
5.89964 10.59845 9.37920 -0.026604 -0.030626 -0.006456
6.24789 1.46107 3.14936 0.022620 -0.004463 0.028215
10.54175 5.67549 9.07371 -0.008872 0.010476 0.001905
13.01883 4.87944 5.25204 -0.022645 0.014345 0.016786
8.77797 10.87900 6.97758 -0.019388 0.021134 0.023432
10.22432 9.66824 2.75635 0.003833 -0.007209 0.019389
1.37114 9.89739 11.98406 -0.000647 -0.009323 0.004492
1.04016 5.27615 0.52624 -0.002533 0.006936 -0.003432
5.22634 10.37910 2.44553 0.003835 -0.001980 -0.007132
5.40362 11.63814 4.57731 0.000384 0.004016 0.005477
2.20347 9.26760 6.22710 -0.003607 -0.001234 0.010297
2.03903 7.99646 4.09722 -0.005300 -0.005461 -0.002018
6.51397 11.58984 6.74764 0.000160 0.000299 0.001758
7.53555 0.10067 7.77862 -0.000774 0.006736 0.000365
3.62459 1.73688 8.56802 -0.005132 0.013321 0.004384
2.59720 13.16926 7.54303 -0.010403 -0.002536 0.000539
5.44163 6.22856 9.67828 -0.003408 0.005254 -0.003137
8.90270 3.30378 11.97396 -0.004103 0.003218 0.001862
10.26354 7.73124 0.79579 -0.002432 0.004199 -0.003567
12.01526 9.45847 0.89847 -0.008625 -0.001167 -0.005607
10.24477 11.47766 11.07241 -0.002146 -0.005127 -0.001053
8.50252 9.73851 10.93272 0.002495 0.000250 -0.001381
1.28527 11.83855 0.15783 -0.004156 -0.002536 -0.014776
1.82693 12.52929 2.47880 -0.001723 -0.000616 0.007059
11.08694 13.08538 3.26144 0.003116 -0.004468 -0.004216
10.54566 12.29905 0.98396 0.000622 -0.002248 -0.011337
1.48757 1.80348 7.65939 -0.008953 -0.006360 0.001304
10.90043 12.23634 7.73180 0.006886 0.011472 0.002393
9.78691 1.12910 11.97217 0.004854 -0.002650 0.000301
9.13898 1.91363 0.66925 0.001188 -0.004265 0.007989
13.26695 2.67229 1.61670 -0.001561 0.004859 0.015885
0.46905 1.84005 12.93383 -0.007039 -0.002333 -0.001152
8.92012 4.07153 1.16188 -0.001420 0.002124 -0.018070
7.00756 5.23796 2.22401 0.005605 -0.002961 0.005899
8.49775 4.14984 6.10911 -0.004204 0.001272 0.004486
10.39731 2.92755 5.03543 0.009738 -0.007702 0.014599
7.23690 9.09435 7.22776 -0.005210 -0.005081 -0.003777
3.12666 6.13352 7.18099 -0.007386 -0.005105 -0.007494
1.09240 10.12038 9.31131 0.005462 0.001733 0.005651
13.40293 12.11435 9.97285 0.006110 0.003162 0.000809
3.57204 0.29299 11.57312 0.003817 0.012095 0.008450
4.73685 11.64704 11.05205 0.011430 -0.003621 0.006849
13.28364 3.36034 11.25958 -0.001157 0.000646 -0.013474
11.52514 3.44092 9.50117 0.000101 0.006065 -0.005089
1.16159 4.97659 6.93079 -0.008755 -0.014682 0.016573
2.92364 4.33922 8.54591 -0.010641 -0.005413 -0.002868
11.80176 7.26480 3.76172 -0.009599 0.001389 0.016308
9.74128 8.43270 8.26694 0.004470 -0.005854 0.005114
7.79783 10.63839 2.48596 -0.000374 0.007736 -0.000875
6.39732 12.54453 1.74457 0.006353 0.001515 0.007494
7.87473 1.43453 5.02632 0.003604 0.000272 0.003086
9.28338 12.98960 5.77586 0.006545 0.003145 -0.000300
4.06285 2.74262 3.07625 0.005768 0.000325 0.009310
2.84265 3.46762 1.02185 -0.008394 0.009254 0.006370
5.81332 1.49929 12.12697 -0.000446 0.000943 -0.002585
7.05307 0.84525 0.60885 -0.011851 0.003435 0.006503
11.31317 6.59556 10.41376 0.003979 0.005552 0.005267
3.70364 2.84737 12.30993 0.009232 -0.010930 0.018302
-----------------------------------------------------------------------------------
total drift: 0.002205 0.012148 0.036419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6413158310 eV
energy without entropy= -1428.6888834365 energy(sigma->0) = -1428.65717170
d Force = 0.2143788E-04[-0.188E-04, 0.617E-04] d Energy = 0.1396830E-04 0.747E-05
d Force =-0.1792480E+00[-0.179E+00,-0.179E+00] d Ewald =-0.1792478E+00-0.236E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1641201E-03 (-0.5032579E-01)
number of electron 692.0000012 magnetization
augmentation part 29.5110353 magnetization
free energy = -0.142864115957E+04 energy without entropy= -0.142868858654E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.8650111E-03 (-0.1091903E-02)
number of electron 692.0000012 magnetization
augmentation part 29.5113304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
0.9471
free energy = -0.142864202458E+04 energy without entropy= -0.142868949088E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 3) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.6622021E-04 (-0.2603974E-04)
number of electron 692.0000012 magnetization
augmentation part 29.5113904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
0.9962 1.9619
free energy = -0.142864195836E+04 energy without entropy= -0.142868946743E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.4038440E-05 (-0.1395358E-04)
number of electron 692.0000012 magnetization
augmentation part 29.5112399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
2.2334 0.9266 0.9266
free energy = -0.142864195432E+04 energy without entropy= -0.142868941405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 123( 5) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3049063E-06 (-0.2491481E-05)
number of electron 692.0000012 magnetization
augmentation part 29.5112399 magnetization
free energy = -0.142864195462E+04 energy without entropy= -0.142868947104E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1528 2 -55.2515 3 -55.2686 4 -57.1725 5 -55.1165
6 -55.3223 7 -55.3355 8 -55.2208 9 -57.2607 10 -57.2845
11 -55.3782 12 -54.4582 13 -54.3398 14 -55.8911 15 -54.3915
16 -54.5091 17 -55.6912 18 -54.2700 19 -54.3711 20 -55.4070
21 -54.4253 22 -54.2611 23 -57.4242 24 -55.5344 25 -55.5288
26 -57.4659 27 -55.4310 28 -55.5369 29 -55.5073 30 -55.3550
31 -57.4031 32 -57.4423 33 -55.3184 34 -54.1312 35 -54.0808
36 -55.4447 37 -53.8958 38 -54.1544 39 -55.5842 40 -54.1482
41 -54.3217 42 -55.2676 43 -54.2809 44 -54.1386 45 -57.3226
46 -55.3492 47 -55.4258 48 -57.3087 49 -55.2917 50 -55.4988
51 -55.2736 52 -55.2186 53 -56.9590 54 -57.5126 55 -55.3788
56 -54.2080 57 -54.2989 58 -55.7103 59 -54.1807 60 -54.2803
61 -55.9860 62 -54.3970 63 -54.5674 64 -55.4095 65 -54.6697
66 -54.5111 67 -57.2277 68 -55.3974 69 -55.3951 70 -57.2851
71 -55.2406 72 -55.3396 73 -55.3884 74 -55.3168 75 -57.3268
76 -57.1694 77 -55.3163 78 -54.1832 79 -54.2373 80 -55.7595
81 -54.1463 82 -54.1949 83 -56.4722 84 -55.0605 85 -55.0459
86 -56.0673 87 -55.1975 88 -54.6390 89 -57.8917 90 -55.6207
91 -55.6239 92 -57.7354 93 -55.4314 94 -55.4612 95 -55.4393
96 -55.4191 97 -57.3607 98 -57.3118 99 -55.4531 100 -54.5499
101 -54.4363 102 -55.8761 103 -54.3205 104 -54.5267 105 -55.4679
106 -53.7930 107 -53.8570 108 -53.6473 109 -53.9762 110 -54.0530
111 -70.2693 112 -70.6435 113 -70.9009 114 -70.8720 115 -70.7010
116 -70.5769 117 -70.6013 118 -70.6948 119 -71.2078 120 -70.8110
121 -77.2842 122 -75.8436 123 -75.8179 124 -75.9630 125 -76.0194
126 -76.8742 127 -76.0995 128 -76.1848 129 -76.1409 130 -76.1463
131 -77.3055 132 -76.1004 133 -75.9437 134 -75.5386 135 -75.7735
136 -77.1982 137 -75.8600 138 -76.0206 139 -76.0110 140 -75.8797
141 -77.1418 142 -76.7117 143 -76.4610 144 -76.0745 145 -76.0035
146 -37.9650 147 -38.1329 148 -37.6400 149 -37.6484 150 -37.7746
151 -37.7887 152 -37.4831 153 -37.5253 154 -37.7671 155 -37.6683
156 -38.4089 157 -38.2213 158 -37.2819 159 -37.4107 160 -36.9849
161 -37.2967 162 -37.3375 163 -37.4331 164 -37.5804 165 -37.4488
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3847.60472 99.84172 -2801.50999 -140.27759 2265.49422 1185.82024
Hartree 6008.02641 9686.22834 6615.37813 -285.39938 1159.77163 245.50327
E(xc) -2772.85493 -2774.58007 -2771.79836 1.09411 5.78031 5.02544
Local -10796.46181-18510.20113-12494.46112 454.61128 -3353.76096 -1348.66116
n-local -1259.48700 -1258.78700 -1258.52939 -8.33915 0.26066 -5.36329
augment 137.10138 139.36046 140.83728 -0.39175 2.27383 0.16073
Kinetic 11615.19157 11706.60844 11655.74122 -19.43831 -80.95031 -77.95372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2747139 -15.7148492 -18.5278352 1.8592054 -1.1306071 4.5315072
in kB -13.2228469 -10.2489754 -12.0835604 1.2125443 -0.7373640 2.9553771
external PRESSURE = -11.8517942 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.383E+02 -.232E+02 0.379E+01 -.423E+02 0.265E+02 -.650E+01 0.401E+01 -.339E+01 0.271E+01 0.281E-03 0.512E-04 -.720E-04
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0.647E+02 0.181E+02 0.124E+02 -.688E+02 -.203E+02 -.162E+02 0.418E+01 0.214E+01 0.376E+01 0.845E-03 0.118E-03 0.514E-04
0.651E+02 0.126E+02 -.875E+01 -.706E+02 -.128E+02 0.103E+02 0.558E+01 0.201E+00 -.152E+01 0.850E-03 0.249E-03 -.260E-03
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0.487E+02 -.343E+02 0.474E+02 -.526E+02 0.371E+02 -.507E+02 0.389E+01 -.278E+01 0.328E+01 0.990E-04 0.223E-03 0.106E-03
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-----------------------------------------------------------------------------------------------
0.115E+02 0.384E+01 0.593E+02 -.130E-11 0.123E-11 -.369E-12 -.115E+02 -.381E+01 -.592E+02 -.835E-02 -.176E-01 -.403E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62539 5.96988 11.95734 -0.004198 0.003628 -0.007021
0.30988 6.67828 12.56496 0.003668 0.004045 -0.004290
0.40171 7.94741 11.97466 0.000010 -0.001744 -0.002582
12.79796 8.05326 10.93638 -0.006753 -0.010717 0.000705
1.32400 8.89464 12.40520 0.004685 0.004094 -0.003612
2.12712 8.49031 13.46553 -0.004678 -0.009546 0.007720
2.04306 7.21473 0.50444 0.002140 0.005015 0.003354
1.14002 6.25677 0.06017 -0.004247 -0.006676 0.001931
2.87883 7.19736 1.73175 0.002481 0.002806 -0.005400
3.01790 9.32706 0.76698 0.006895 -0.001618 0.004366
3.64178 9.10297 3.14642 0.005073 0.005958 0.008266
4.58798 10.11685 3.28609 -0.012750 -0.005295 -0.001520
4.68351 10.82801 4.48378 -0.010102 -0.005312 0.010774
3.82727 10.50314 5.53465 -0.006265 -0.007711 -0.021940
2.88321 9.47636 5.40140 0.012812 0.018660 -0.002483
2.79042 8.77752 4.21209 0.001893 0.007881 -0.003382
4.48290 12.29650 7.06051 0.009317 -0.001388 0.005276
5.87138 12.39502 7.09717 0.001894 0.000036 -0.000983
6.45236 0.04745 7.68324 -0.005362 0.009628 0.011164
5.64044 1.05114 8.21380 0.009736 0.013540 0.001528
4.24814 0.95966 8.13337 0.008145 0.010929 0.010969
3.67449 13.31405 7.55310 -0.003814 0.003174 0.002741
7.16161 2.06564 9.94571 0.002228 -0.010538 -0.000854
7.29405 3.44130 10.49902 -0.006450 0.001073 0.000153
6.36472 4.26328 9.85362 -0.004467 -0.000449 -0.002822
5.68754 3.46509 8.80993 0.006443 -0.010772 -0.007122
6.17965 5.60312 10.17777 0.000404 0.009403 0.005878
7.04183 6.08509 11.15413 0.003992 -0.007914 -0.000907
7.99542 5.27235 11.77235 0.003838 0.004547 0.004082
8.14373 3.91903 11.49077 -0.007854 0.002251 -0.006797
8.85432 6.12840 12.61921 0.000688 0.006080 -0.001987
7.24812 7.48173 11.61776 0.001992 0.008594 -0.005383
9.29828 8.58269 12.59472 0.002771 0.011800 0.000344
10.26923 8.53151 0.06279 0.020720 0.012426 0.002029
11.26480 9.49899 0.11093 -0.005410 -0.010967 0.001407
11.27003 10.54072 12.72464 0.006888 0.003654 -0.006671
10.26577 10.63714 11.76190 0.000951 -0.004781 -0.001497
9.28171 9.65660 11.69002 0.016319 0.006148 -0.000468
12.61668 11.97773 0.45340 0.001067 0.008273 0.010197
0.48164 12.10258 0.84372 0.002127 -0.000029 -0.011838
0.78822 12.49997 2.15052 0.003247 0.006353 0.021140
13.22014 12.80469 3.03155 -0.013262 -0.006118 0.010165
11.89034 12.78764 2.58690 0.019587 0.010012 0.015172
11.58347 12.36154 1.31103 -0.001691 -0.004171 -0.010987
12.54306 12.32476 5.32087 0.001038 -0.000821 -0.011146
12.59868 13.03388 6.60475 0.001006 -0.009588 -0.012160
0.19275 0.47100 6.54678 -0.008165 -0.002077 0.003494
0.68306 0.52329 5.12537 -0.002457 -0.001330 0.001475
0.61496 1.15203 7.68500 0.015772 0.006838 0.001416
13.30913 0.95412 8.82977 -0.004048 -0.004738 -0.003539
12.13690 0.20329 8.79864 -0.002033 0.002900 0.019071
11.76899 12.89706 7.70616 0.002926 0.004038 -0.003149
11.43707 0.31674 10.09087 -0.002025 0.009876 0.009982
0.03970 1.47845 10.24438 -0.006770 -0.006647 -0.008118
11.90534 1.47631 12.25369 -0.004268 -0.003532 -0.010107
10.55478 1.49679 12.64927 0.004941 -0.004836 -0.001760
10.18874 1.94586 0.37945 -0.009046 -0.006957 -0.007888
11.15996 2.40695 1.26965 0.008395 -0.006569 -0.016753
12.50642 2.36038 0.89911 -0.007259 -0.000560 -0.003981
12.88014 1.88741 13.18244 -0.002009 -0.004917 0.002757
9.76292 3.39934 3.03351 -0.011362 0.007964 -0.006642
8.80091 4.03488 2.24019 -0.004322 0.004920 0.002029
7.73466 4.71012 2.84200 -0.000868 0.001234 -0.000518
7.61861 4.75392 4.23000 0.002018 0.002718 -0.000846
8.57606 4.10168 5.02033 -0.000736 -0.000882 -0.001951
9.63619 3.42426 4.43081 0.000294 0.004139 -0.001528
5.38543 5.36877 5.40826 0.004479 -0.004106 -0.006745
5.10884 6.50700 6.35843 0.011642 0.003765 -0.000011
6.21714 7.36246 6.35016 0.000445 0.000490 0.002888
7.16543 6.87467 5.32717 -0.001958 -0.013085 -0.020216
6.36256 8.44227 7.21738 -0.000895 0.007103 0.000842
5.29330 8.64759 8.07691 -0.011745 0.003626 0.011990
4.14244 7.85733 8.04117 -0.001718 0.006531 0.000717
4.01848 6.75460 7.19306 -0.009150 -0.001240 -0.004049
3.14230 8.47301 8.96004 -0.001219 0.013876 0.009200
5.09270 9.74794 9.04948 -0.011679 -0.012684 -0.007779
3.03347 10.76270 10.03807 -0.000825 -0.013587 -0.003014
1.66872 10.91861 9.77061 0.006291 0.000128 -0.000265
1.00189 12.08702 10.13039 0.002133 -0.011971 -0.004631
1.70939 13.16215 10.67533 -0.005796 0.000914 -0.000086
3.04009 12.96318 11.05743 -0.008797 -0.005379 -0.002510
3.69526 11.76744 10.76555 -0.005959 -0.013269 -0.003936
1.52598 3.59781 10.05235 -0.005280 0.002845 -0.038389
0.11631 3.05295 10.24229 -0.000553 0.003702 0.036710
12.57954 3.59310 9.27409 -0.007742 -0.001341 -0.003353
12.96538 4.29555 8.18321 0.006381 0.009514 -0.008655
0.90084 4.49966 7.87607 -0.006199 0.001914 -0.002996
1.87106 4.13845 8.74613 0.010679 -0.006316 -0.005908
11.08404 5.87496 7.98825 0.002310 -0.012787 -0.005988
10.87060 6.99650 7.06791 0.003607 -0.012262 0.000761
11.50469 6.70275 5.85167 -0.007598 -0.006181 0.005847
12.28384 5.45367 6.03677 0.003613 -0.007285 0.007786
11.37496 7.52170 4.73263 -0.004647 -0.001226 -0.003110
10.62075 8.67110 4.94614 -0.001501 -0.000502 -0.005716
10.10451 9.00955 6.19914 0.005992 -0.000710 -0.012596
10.18845 8.18031 7.30559 -0.012130 0.013266 -0.011186
9.32841 10.25752 6.07236 -0.008391 -0.002053 0.012132
10.08540 9.65211 3.96516 -0.006852 -0.001739 0.012001
8.61186 11.68746 4.18606 -0.000774 0.004134 0.000579
7.82536 11.57934 3.03516 -0.008642 0.011565 -0.002386
7.04650 12.65764 2.61206 0.004668 -0.011634 0.001338
7.05734 0.37734 3.35370 -0.007998 0.007650 -0.002480
7.88624 0.49653 4.47544 -0.003623 -0.002664 0.000885
8.66355 12.89977 4.88716 -0.001932 -0.002553 -0.004757
5.60302 1.73667 1.95769 0.006504 -0.007631 -0.029109
4.42410 2.47738 2.08258 0.002266 -0.003101 0.014831
3.75488 2.87680 0.92869 0.015931 -0.008195 0.004954
4.24310 2.53334 13.20239 -0.004388 -0.007379 -0.009460
5.42074 1.79181 13.10100 -0.022362 0.013371 0.013793
6.12045 1.40056 0.70414 0.000800 -0.001964 0.005513
12.08883 6.85572 11.03305 -0.000490 -0.022273 0.007128
3.38009 8.51615 1.87769 0.008363 0.000977 0.006586
6.19956 2.15921 8.90584 -0.002791 -0.009538 0.006617
8.43465 7.46765 12.39355 0.001402 0.002159 -0.002057
13.38687 13.01652 4.43231 0.002384 -0.002511 -0.023827
12.26339 1.05783 10.93676 -0.000257 0.001988 0.012287
6.69494 5.62723 4.89606 -0.004022 -0.007294 0.003020
3.73927 9.64369 9.49510 -0.004626 -0.004122 -0.002116
12.04141 5.03152 7.38872 0.004606 0.001268 0.005593
9.29766 10.56534 4.70901 -0.002288 0.005894 -0.007038
3.80038 11.12453 6.75765 0.001581 -0.007227 -0.010248
12.20890 4.84395 12.19853 -0.002292 -0.001704 0.006470
12.55330 8.95409 10.14657 0.001411 0.008559 -0.007184
3.06829 6.27580 2.51089 -0.001828 -0.001229 0.009554
3.33870 10.49459 0.61151 0.001449 0.009415 -0.000210
12.30404 11.48001 12.73327 -0.004029 -0.006201 0.000602
7.70828 1.04213 10.31885 -0.001342 0.005647 0.005927
4.85405 3.84355 7.99774 0.006296 0.003362 0.005617
9.76718 5.76801 13.34504 -0.000184 -0.000457 -0.000856
6.55496 8.45807 11.37413 0.005056 0.013229 0.003938
10.91253 2.79187 2.57918 -0.003767 0.000807 0.003779
11.92483 11.29832 5.07209 0.003125 0.004173 0.004481
1.52485 1.25015 4.63011 0.000853 -0.002308 0.002881
10.32367 13.33079 10.33919 0.009402 0.003814 -0.009648
2.32127 3.64393 10.99688 0.015114 0.000597 0.021533
1.21162 0.97877 10.89168 -0.006425 0.015894 0.002468
4.68780 4.41835 5.12113 0.005169 0.004185 -0.007050
8.16943 7.42963 4.90164 -0.002394 0.002504 0.001965
2.00841 8.06413 9.18258 0.000608 -0.000572 0.003396
5.89846 10.59806 9.37859 0.008191 0.006540 0.008999
6.24907 1.46180 3.15009 0.012073 -0.004512 0.006148
10.54178 5.67539 9.07391 -0.009516 0.006602 0.010006
13.01764 4.87903 5.25237 0.013130 -0.013344 -0.019763
8.77782 10.87914 6.97828 0.000235 -0.000729 -0.006142
10.22392 9.66797 2.75690 0.006718 -0.006344 0.007096
1.37144 9.89688 11.98403 -0.000839 -0.006834 0.003355
1.04006 5.27644 0.52740 -0.002101 0.004886 -0.002078
5.22669 10.37938 2.44550 0.000282 -0.003458 -0.000565
5.40388 11.63840 4.57778 0.001445 0.005338 0.005892
2.20302 9.26900 6.22788 -0.001273 -0.002359 0.003162
2.03828 7.99760 4.09774 -0.003568 -0.004236 -0.004207
6.51426 11.59019 6.74808 -0.000669 0.001029 0.001970
7.53589 0.10110 7.77923 -0.003229 0.006225 -0.000797
3.62494 1.73763 8.56870 0.003240 0.002351 -0.001608
2.59740 13.16964 7.54347 -0.003559 0.000334 0.001380
5.44314 6.22949 9.67709 -0.000979 0.002136 -0.002322
8.90183 3.30410 11.97529 0.000916 0.002009 0.005273
10.26334 7.73222 0.79623 -0.001710 0.007451 -0.005081
12.01544 9.45928 0.89906 -0.007147 0.001221 -0.005362
10.24685 11.47767 11.07099 -0.001169 -0.004975 -0.000270
8.50432 9.73877 10.93125 0.004872 -0.000834 0.001855
1.28613 11.83840 0.15767 -0.001534 -0.002199 -0.010939
1.82771 12.52913 2.47923 -0.006038 -0.000791 0.005937
11.08735 13.08573 3.26080 0.001989 -0.005152 -0.004413
10.54674 12.29948 0.98286 0.006980 -0.000658 -0.007191
1.48771 1.80268 7.65963 -0.005193 -0.003101 -0.000255
10.89997 12.23659 7.73127 0.003612 0.009997 0.002870
9.78618 1.12908 11.97153 0.005237 -0.001926 0.002116
9.13876 1.91391 0.66918 0.004259 -0.004057 0.007070
13.26654 2.67217 1.61701 -0.002720 0.002294 0.008369
0.46876 1.83967 12.93381 -0.007320 -0.003380 -0.004389
8.91964 4.07143 1.16075 -0.001186 -0.000123 0.001395
7.00666 5.23762 2.22303 0.010323 -0.006690 0.009020
8.49708 4.15033 6.10909 -0.002339 0.000381 -0.010927
10.39710 2.92838 5.03514 -0.000002 -0.002313 0.006409
7.23605 9.09395 7.22697 -0.004277 -0.003317 -0.002811
3.12586 6.13341 7.18029 -0.006636 -0.004826 -0.006711
1.09182 10.11991 9.31125 0.004069 -0.001147 0.003492
13.40263 12.11401 9.97280 -0.000520 0.002603 -0.000401
3.57133 0.29240 11.57300 0.004067 0.010034 0.008738
4.73614 11.64644 11.05201 0.004886 -0.003806 0.004585
13.28461 3.36027 11.25982 0.000949 -0.002606 -0.023481
11.52539 3.44113 9.50182 -0.001465 0.006120 -0.005026
1.16102 4.97519 6.93026 -0.000868 -0.003772 -0.005955
2.92378 4.33747 8.54404 -0.019831 -0.007487 -0.000953
11.80103 7.26424 3.76209 -0.006878 0.001141 0.007314
9.74124 8.43272 8.26727 0.003259 -0.006817 0.008674
7.79793 10.63810 2.48635 -0.001697 0.011294 -0.001160
6.39773 12.54445 1.74468 0.005250 0.004388 0.006919
7.87543 1.43469 5.02661 0.002214 -0.002141 -0.000212
9.28389 12.98956 5.77647 0.003588 0.002117 -0.002718
4.06432 2.74348 3.07774 0.005808 -0.000602 -0.001677
2.84289 3.46803 1.02353 -0.007868 0.006942 0.001799
5.81161 1.49829 12.12651 -0.000352 0.000297 -0.000687
7.05246 0.84489 0.60829 -0.003799 -0.001124 0.006325
11.31371 6.59473 10.41407 0.005493 0.006386 0.007530
3.70219 2.84642 12.31098 0.009994 -0.010477 0.018416
-----------------------------------------------------------------------------------
total drift: 0.008793 0.013283 0.033000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6419546241 eV
energy without entropy= -1428.6894710393 energy(sigma->0) = -1428.65779343
d Force = 0.6198253E-03[ 0.253E-03, 0.987E-03] d Energy = 0.6387931E-03-0.190E-04
d Force =-0.6854987E-01[-0.676E-01,-0.695E-01] d Ewald =-0.6854975E-01-0.119E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000639 1 .order -0.000620 -0.000987 -0.000253
(g-gl).g = 0.311E-02 g.g = 0.299E-02 gl.gl = 0.353E-02
g(Force) = 0.299E-02 g(Stress)= 0.000E+00 ortho = 0.192E-03
gamma = 0.88127
trial = 0.31216
opt step = 0.41982 (harmonic = 0.41982) maximal distance =0.00279593
next E = -1428.641979 (d E = -0.00066)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3660751E-04 (-0.5980495E-02)
number of electron 692.0000013 magnetization
augmentation part 29.5110370 magnetization
free energy = -0.142864191771E+04 energy without entropy= -0.142868936072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1056477E-03 (-0.1299982E-03)
number of electron 692.0000013 magnetization
augmentation part 29.5111602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
0.9731
free energy = -0.142864202336E+04 energy without entropy= -0.142868948660E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 124( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.6924303E-05 (-0.2782807E-05)
number of electron 692.0000013 magnetization
augmentation part 29.5111602 magnetization
free energy = -0.142864201644E+04 energy without entropy= -0.142868948620E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1531 2 -55.2517 3 -55.2685 4 -57.1722 5 -55.1164
6 -55.3224 7 -55.3354 8 -55.2210 9 -57.2612 10 -57.2848
11 -55.3782 12 -54.4584 13 -54.3400 14 -55.8908 15 -54.3918
16 -54.5090 17 -55.6911 18 -54.2698 19 -54.3711 20 -55.4069
21 -54.4254 22 -54.2609 23 -57.4238 24 -55.5346 25 -55.5289
26 -57.4656 27 -55.4310 28 -55.5368 29 -55.5072 30 -55.3550
31 -57.4031 32 -57.4427 33 -55.3179 34 -54.1307 35 -54.0805
36 -55.4446 37 -53.8956 38 -54.1539 39 -55.5840 40 -54.1488
41 -54.3221 42 -55.2677 43 -54.2805 44 -54.1383 45 -57.3226
46 -55.3494 47 -55.4258 48 -57.3088 49 -55.2916 50 -55.4989
51 -55.2738 52 -55.2189 53 -56.9590 54 -57.5123 55 -55.3792
56 -54.2084 57 -54.2990 58 -55.7099 59 -54.1806 60 -54.2802
61 -55.9854 62 -54.3972 63 -54.5676 64 -55.4095 65 -54.6693
66 -54.5104 67 -57.2287 68 -55.3974 69 -55.3947 70 -57.2847
71 -55.2397 72 -55.3391 73 -55.3884 74 -55.3171 75 -57.3272
76 -57.1693 77 -55.3166 78 -54.1838 79 -54.2377 80 -55.7596
81 -54.1462 82 -54.1948 83 -56.4729 84 -55.0599 85 -55.0457
86 -56.0672 87 -55.1977 88 -54.6396 89 -57.8922 90 -55.6206
91 -55.6235 92 -57.7361 93 -55.4310 94 -55.4611 95 -55.4394
96 -55.4192 97 -57.3601 98 -57.3114 99 -55.4525 100 -54.5496
101 -54.4359 102 -55.8755 103 -54.3201 104 -54.5267 105 -55.4668
106 -53.7928 107 -53.8568 108 -53.6466 109 -53.9759 110 -54.0524
111 -70.2684 112 -70.6430 113 -70.9013 114 -70.8722 115 -70.7012
116 -70.5780 117 -70.6029 118 -70.6944 119 -71.2085 120 -70.8109
121 -77.2846 122 -75.8438 123 -75.8184 124 -75.9639 125 -76.0193
126 -76.8760 127 -76.0986 128 -76.1845 129 -76.1408 130 -76.1465
131 -77.3048 132 -76.0999 133 -75.9442 134 -75.5382 135 -75.7747
136 -77.1974 137 -75.8603 138 -76.0202 139 -76.0108 140 -75.8809
141 -77.1413 142 -76.7127 143 -76.4619 144 -76.0731 145 -76.0035
146 -37.9649 147 -38.1334 148 -37.6397 149 -37.6490 150 -37.7746
151 -37.7884 152 -37.4825 153 -37.5253 154 -37.7660 155 -37.6672
156 -38.4084 157 -38.2220 158 -37.2811 159 -37.4112 160 -36.9857
161 -37.2961 162 -37.3382 163 -37.4334 164 -37.5799 165 -37.4471
166 -38.3018 167 -38.1342 168 -37.2388 169 -37.7239 170 -37.4156
171 -37.4443 172 -37.6375 173 -37.7254 174 -38.0305 175 -37.8599
176 -38.1842 177 -38.2669 178 -37.2790 179 -37.6885 180 -37.3872
181 -37.2074 182 -37.8939 183 -38.1205 184 -38.2004 185 -37.7499
186 -38.3420 187 -38.3777 188 -37.7060 189 -37.7485 190 -37.6036
191 -37.8194 192 -36.8808 193 -37.0595 194 -37.3203 195 -37.5749
196 -39.8339 197 -36.7896
E-fermi : -0.3950 XC(G=0): -7.3458 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0078 2.00000
2 -22.6849 2.00000
3 -22.6828 2.00000
4 -22.6202 2.00000
5 -22.6141 2.00000
6 -22.5709 2.00000
7 -22.5595 2.00000
8 -22.5416 2.00000
9 -22.4854 2.00000
10 -22.4478 2.00000
11 -22.4176 2.00000
12 -22.3972 2.00000
13 -22.3485 2.00000
14 -22.2949 2.00000
15 -22.2279 2.00000
16 -22.0951 2.00000
17 -22.0801 2.00000
18 -21.9857 2.00000
19 -21.9337 2.00000
20 -21.9134 2.00000
21 -21.8805 2.00000
22 -21.8622 2.00000
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25 -21.5181 2.00000
26 -20.2918 2.00000
27 -19.9479 2.00000
28 -19.8861 2.00000
29 -19.8831 2.00000
30 -19.7756 2.00000
31 -19.7516 2.00000
32 -19.7348 2.00000
33 -19.6935 2.00000
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35 -19.3833 2.00000
36 -18.1766 2.00000
37 -18.1014 2.00000
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40 -17.7639 2.00000
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43 -17.1180 2.00000
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47 -16.7673 2.00000
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50 -16.3984 2.00000
51 -16.0277 2.00000
52 -15.9560 2.00000
53 -15.8606 2.00000
54 -15.7552 2.00000
55 -15.6320 2.00000
56 -15.3703 2.00000
57 -15.2887 2.00000
58 -15.2517 2.00000
59 -15.0719 2.00000
60 -15.0204 2.00000
61 -15.0006 2.00000
62 -14.7869 2.00000
63 -14.7564 2.00000
64 -14.7261 2.00000
65 -14.4251 2.00000
66 -14.3373 2.00000
67 -14.2873 2.00000
68 -14.2342 2.00000
69 -14.1974 2.00000
70 -14.1801 2.00000
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72 -14.0260 2.00000
73 -13.9919 2.00000
74 -13.9759 2.00000
75 -13.9283 2.00000
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77 -13.7134 2.00000
78 -13.6401 2.00000
79 -13.4930 2.00000
80 -13.3835 2.00000
81 -13.0474 2.00000
82 -12.9255 2.00000
83 -12.8957 2.00000
84 -12.7857 2.00000
85 -12.6630 2.00000
86 -12.5766 2.00000
87 -12.5529 2.00000
88 -12.5088 2.00000
89 -12.4502 2.00000
90 -12.2899 2.00000
91 -12.1785 2.00000
92 -12.0099 2.00000
93 -11.9655 2.00000
94 -11.7533 2.00000
95 -11.7018 2.00000
96 -11.6241 2.00000
97 -11.4723 2.00000
98 -11.4564 2.00000
99 -11.3249 2.00000
100 -11.2061 2.00000
101 -11.1698 2.00000
102 -11.0716 2.00000
103 -11.0452 2.00000
104 -10.9954 2.00000
105 -10.9864 2.00000
106 -10.8972 2.00000
107 -10.8316 2.00000
108 -10.6951 2.00000
109 -10.6600 2.00000
110 -10.5728 2.00000
111 -10.5510 2.00000
112 -10.5295 2.00000
113 -10.4227 2.00000
114 -10.3805 2.00000
115 -10.3438 2.00000
116 -10.2725 2.00000
117 -10.2662 2.00000
118 -10.2084 2.00000
119 -10.1815 2.00000
120 -10.1133 2.00000
121 -10.0541 2.00000
122 -10.0068 2.00000
123 -9.9192 2.00000
124 -9.7992 2.00000
125 -9.7130 2.00000
126 -9.5783 2.00000
127 -9.4761 2.00000
128 -9.4164 2.00000
129 -9.3290 2.00000
130 -9.2182 2.00000
131 -9.1768 2.00000
132 -9.1180 2.00000
133 -9.1067 2.00000
134 -9.0462 2.00000
135 -8.9512 2.00000
136 -8.8613 2.00000
137 -8.8164 2.00000
138 -8.7986 2.00000
139 -8.7862 2.00000
140 -8.7132 2.00000
141 -8.7051 2.00000
142 -8.4670 2.00000
143 -8.4004 2.00000
144 -8.3570 2.00000
145 -8.2833 2.00000
146 -8.1469 2.00000
147 -8.1108 2.00000
148 -8.0755 2.00000
149 -8.0179 2.00000
150 -7.9042 2.00000
151 -7.8709 2.00000
152 -7.8510 2.00000
153 -7.8035 2.00000
154 -7.7799 2.00000
155 -7.7146 2.00000
156 -7.6751 2.00000
157 -7.6285 2.00000
158 -7.5757 2.00000
159 -7.5334 2.00000
160 -7.4282 2.00000
161 -7.3978 2.00000
162 -7.3439 2.00000
163 -7.3013 2.00000
164 -7.2160 2.00000
165 -7.1913 2.00000
166 -7.1562 2.00000
167 -7.1459 2.00000
168 -7.1245 2.00000
169 -7.1181 2.00000
170 -7.1066 2.00000
171 -7.0522 2.00000
172 -7.0299 2.00000
173 -7.0173 2.00000
174 -7.0017 2.00000
175 -6.9642 2.00000
176 -6.9356 2.00000
177 -6.9131 2.00000
178 -6.8925 2.00000
179 -6.8540 2.00000
180 -6.8252 2.00000
181 -6.8165 2.00000
182 -6.8015 2.00000
183 -6.7488 2.00000
184 -6.7437 2.00000
185 -6.6916 2.00000
186 -6.6816 2.00000
187 -6.6637 2.00000
188 -6.6326 2.00000
189 -6.5877 2.00000
190 -6.5670 2.00000
191 -6.5213 2.00000
192 -6.4833 2.00000
193 -6.4634 2.00000
194 -6.4389 2.00000
195 -6.3970 2.00000
196 -6.3887 2.00000
197 -6.3786 2.00000
198 -6.3622 2.00000
199 -6.3386 2.00000
200 -6.2961 2.00000
201 -6.2734 2.00000
202 -6.2258 2.00000
203 -6.1921 2.00000
204 -6.1762 2.00000
205 -6.1454 2.00000
206 -6.1225 2.00000
207 -6.1094 2.00000
208 -6.1067 2.00000
209 -6.0553 2.00000
210 -6.0224 2.00000
211 -6.0047 2.00000
212 -5.9971 2.00000
213 -5.9552 2.00000
214 -5.9436 2.00000
215 -5.9202 2.00000
216 -5.9114 2.00000
217 -5.8915 2.00000
218 -5.8689 2.00000
219 -5.8548 2.00000
220 -5.8305 2.00000
221 -5.7998 2.00000
222 -5.7724 2.00000
223 -5.7524 2.00000
224 -5.7122 2.00000
225 -5.6853 2.00000
226 -5.6817 2.00000
227 -5.6400 2.00000
228 -5.6231 2.00000
229 -5.5804 2.00000
230 -5.5485 2.00000
231 -5.5347 2.00000
232 -5.5166 2.00000
233 -5.5105 2.00000
234 -5.4594 2.00000
235 -5.4520 2.00000
236 -5.4020 2.00000
237 -5.3806 2.00000
238 -5.3602 2.00000
239 -5.3277 2.00000
240 -5.3073 2.00000
241 -5.2861 2.00000
242 -5.2609 2.00000
243 -5.2377 2.00000
244 -5.1999 2.00000
245 -5.1864 2.00000
246 -5.1703 2.00000
247 -5.1216 2.00000
248 -5.1078 2.00000
249 -5.0910 2.00000
250 -5.0849 2.00000
251 -5.0579 2.00000
252 -5.0118 2.00000
253 -4.9797 2.00000
254 -4.9612 2.00000
255 -4.9446 2.00000
256 -4.9184 2.00000
257 -4.8542 2.00000
258 -4.8408 2.00000
259 -4.8172 2.00000
260 -4.7864 2.00000
261 -4.7711 2.00000
262 -4.7397 2.00000
263 -4.6959 2.00000
264 -4.6490 2.00000
265 -4.6307 2.00000
266 -4.5635 2.00000
267 -4.4909 2.00000
268 -4.3955 2.00000
269 -4.3387 2.00000
270 -4.3205 2.00000
271 -4.3029 2.00000
272 -4.1545 2.00000
273 -4.1360 2.00000
274 -4.1127 2.00000
275 -4.0767 2.00000
276 -3.9937 2.00000
277 -3.9910 2.00000
278 -3.8623 2.00000
279 -3.8076 2.00000
280 -3.6998 2.00000
281 -3.6012 2.00000
282 -3.5605 2.00000
283 -3.4619 2.00000
284 -3.4526 2.00000
285 -3.4126 2.00000
286 -3.4062 2.00000
287 -3.2633 2.00000
288 -3.1435 2.00000
289 -3.0495 2.00000
290 -2.9830 2.00000
291 -2.9395 2.00000
292 -2.9153 2.00000
293 -2.8720 2.00000
294 -2.8663 2.00000
295 -2.8499 2.00000
296 -2.8116 2.00000
297 -2.7822 2.00000
298 -2.7542 2.00000
299 -2.7460 2.00000
300 -2.6864 2.00000
301 -2.6474 2.00000
302 -2.6323 2.00000
303 -2.6030 2.00000
304 -2.5696 2.00000
305 -2.5135 2.00000
306 -2.4944 2.00000
307 -2.4755 2.00000
308 -2.3939 2.00000
309 -2.3860 2.00000
310 -2.3742 2.00000
311 -2.3581 2.00000
312 -2.3271 2.00000
313 -2.3098 2.00000
314 -2.2892 2.00000
315 -2.2416 2.00000
316 -2.2243 2.00000
317 -2.1889 2.00000
318 -2.0714 2.00000
319 -1.9854 2.00000
320 -1.9380 2.00000
321 -1.8880 2.00000
322 -1.8762 2.00000
323 -1.8516 2.00000
324 -1.8196 2.00000
325 -1.8045 2.00000
326 -1.7954 2.00000
327 -1.7811 2.00000
328 -1.7508 2.00000
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337 -1.4563 2.00000
338 -1.4124 2.00000
339 -1.4006 2.00000
340 -1.3258 2.00000
341 -1.2114 2.00000
342 -0.9040 2.00189
343 -0.7339 2.03758
344 -0.6407 2.07091
345 -0.5528 1.97437
346 -0.5338 1.91524
347 0.4762 -0.00000
348 0.5923 -0.00000
349 0.7842 -0.00000
350 0.8410 -0.00000
351 1.0177 -0.00000
352 1.1413 -0.00000
353 1.5949 -0.00000
354 1.6318 -0.00000
355 1.7731 -0.00000
356 1.7954 -0.00000
357 1.8376 -0.00000
358 1.9097 -0.00000
359 1.9219 -0.00000
360 2.1127 -0.00000
361 2.1746 -0.00000
362 2.6806 -0.00000
363 2.9263 -0.00000
364 3.0202 -0.00000
365 3.0278 -0.00000
366 3.0746 -0.00000
367 3.1743 -0.00000
368 3.1863 -0.00000
369 3.2366 -0.00000
370 3.2944 -0.00000
371 3.3144 -0.00000
372 3.3528 -0.00000
373 3.3839 -0.00000
374 3.4777 -0.00000
375 3.5485 -0.00000
376 3.5486 -0.00000
377 3.5817 -0.00000
378 3.6174 -0.00000
379 3.6853 -0.00000
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381 3.8176 -0.00000
382 3.9955 -0.00000
383 4.0682 -0.00000
384 4.1668 -0.00000
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386 4.5671 -0.00000
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389 4.6618 -0.00000
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393 4.8088 -0.00000
394 4.8290 -0.00000
395 4.8668 -0.00000
396 4.9404 0.00000
397 4.9595 0.00000
398 4.9841 0.00000
399 5.0061 0.00000
400 5.0264 0.00000
401 5.0407 0.00000
402 5.0949 0.00000
403 5.1046 0.00000
404 5.1341 0.00000
405 5.2155 0.00000
406 5.2496 0.00000
407 5.3697 0.00000
408 5.4072 0.00000
409 5.4609 0.00000
410 5.5312 0.00000
411 5.6063 0.00000
412 5.6741 0.00000
413 5.7051 0.00000
414 5.8009 0.00000
415 5.8763 0.00000
416 5.9394 0.00000
417 5.9933 0.00000
418 6.0817 0.00000
419 6.1364 0.00000
420 6.1803 0.00000
421 6.2202 0.00000
422 6.2833 0.00000
423 6.3295 0.00000
424 6.3575 0.00000
425 6.3683 0.00000
426 6.4324 0.00000
427 6.5089 0.00000
428 6.5659 0.00000
429 6.5819 0.00000
430 6.6814 0.00000
431 6.7026 0.00000
432 6.7180 0.00000
433 6.7296 0.00000
434 6.7898 0.00000
435 6.7966 0.00000
436 6.8534 0.00000
437 6.8754 0.00000
438 6.9241 0.00000
439 6.9474 0.00000
440 6.9897 0.00000
441 7.0000 0.00000
442 7.0233 0.00000
443 7.0786 0.00000
444 7.1369 0.00000
445 7.1478 0.00000
446 7.1844 0.00000
447 7.1915 0.00000
448 7.2275 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.454 -0.035 -0.308 -0.106 -0.004 -0.068
-4.358 2.233 0.287 0.055 0.236 0.067 0.003 0.045
-0.454 0.287 1.889 -0.197 0.247 0.204 -0.039 0.035
-0.035 0.055 -0.197 1.403 0.211 -0.039 0.119 0.028
-0.308 0.236 0.247 0.211 1.519 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.068 0.045 0.035 0.028 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3848.26812 99.46131 -2800.44297 -139.94709 2265.34547 1186.29064
Hartree 6007.77342 9686.06497 6615.89032 -285.30497 1159.69328 245.74480
E(xc) -2772.85219 -2774.57654 -2771.78986 1.09513 5.78026 5.02636
Local -10795.60313-18509.66809-12495.96204 454.21909 -3353.53807 -1349.33971
n-local -1259.47637 -1258.78053 -1258.51637 -8.34203 0.26386 -5.36452
augment 137.10286 139.36232 140.83824 -0.39290 2.27349 0.16036
Kinetic 11615.23197 11706.61501 11655.60641 -19.47252 -80.96749 -77.96389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2771779 -15.7071630 -18.5618858 1.8547191 -1.1491979 4.5540443
in kB -13.2244539 -10.2439626 -12.1057676 1.2096184 -0.7494887 2.9700755
external PRESSURE = -11.8580614 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.115E+02 0.385E+01 0.592E+02 0.526E-12 0.590E-12 -.124E-12 -.116E+02 -.385E+01 -.592E+02 0.269E-01 0.112E-01 0.268E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62549 5.96967 11.95758 -0.002122 0.008294 -0.007874
0.31001 6.67814 12.56522 0.000948 0.006878 -0.008120
0.40186 7.94727 11.97477 -0.001673 -0.004211 -0.002563
12.79806 8.05310 10.93642 -0.002878 -0.020502 0.010447
1.32408 8.89452 12.40526 0.007336 0.003803 -0.001463
2.12725 8.49033 13.46570 -0.008817 -0.011659 0.004325
2.04308 7.21479 0.50472 0.001444 0.005151 0.002782
1.14006 6.25679 0.06047 -0.004171 -0.006983 0.003740
2.87874 7.19746 1.73208 0.003103 0.009744 -0.009647
3.01795 9.32705 0.76702 0.009199 0.000156 0.005790
3.64175 9.10322 3.14659 0.004257 0.005530 0.004914
4.58810 10.11701 3.28619 -0.012743 -0.005536 -0.002949
4.68355 10.82817 4.48389 -0.010667 -0.004951 0.013405
3.82723 10.50333 5.53478 -0.007108 -0.006987 -0.019942
2.88300 9.47664 5.40149 0.013929 0.023131 0.001839
2.79025 8.77786 4.21220 0.000607 0.006640 -0.005439
4.48291 12.29664 7.06065 0.013581 0.000404 0.007157
5.87146 12.39514 7.09730 0.000765 0.000668 -0.000816
6.45246 0.04761 7.68337 -0.004759 0.007135 0.011665
5.64056 1.05121 8.21409 0.011516 0.013782 -0.000593
4.24832 0.95979 8.13353 0.003457 0.016423 0.014930
3.67462 13.31427 7.55326 -0.007393 0.000661 0.002244
7.16144 2.06578 9.94611 0.007756 -0.018513 0.002995
7.29401 3.44145 10.49931 -0.005443 0.002219 0.001550
6.36493 4.26352 9.85364 -0.003081 -0.004117 -0.003845
5.68786 3.46521 8.80992 0.005686 -0.008512 -0.008201
6.18004 5.60334 10.17752 0.000316 0.015674 0.008057
7.04210 6.08546 11.15405 0.000585 -0.012933 -0.005977
7.99547 5.27261 11.77241 0.005650 0.005633 0.005650
8.14369 3.91927 11.49111 -0.012216 0.001257 -0.009257
8.85437 6.12869 12.61924 0.000320 0.005230 -0.001839
7.24841 7.48205 11.61756 0.002752 0.010299 -0.006111
9.29865 8.58283 12.59455 0.002334 0.015004 -0.001365
10.26930 8.53179 0.06284 0.027205 0.017903 0.002833
11.26506 9.49940 0.11099 -0.011186 -0.018674 0.002464
11.27055 10.54088 12.72446 0.005232 0.002460 -0.008001
10.26644 10.63728 11.76157 -0.004437 -0.011067 -0.003507
9.28222 9.65667 11.68968 0.021560 0.008515 -0.001104
12.61708 11.97783 0.45326 0.003817 0.008306 0.009634
0.48208 12.10254 0.84384 -0.003478 -0.001915 -0.021106
0.78848 12.49995 2.15052 0.006384 0.007529 0.026836
13.22034 12.80479 3.03149 -0.015940 -0.007970 0.007739
11.89047 12.78768 2.58671 0.026160 0.013777 0.022896
11.58384 12.36174 1.31094 -0.005817 -0.008334 -0.023730
12.54309 12.32474 5.32076 -0.001862 -0.004283 -0.012907
12.59861 13.03381 6.60463 0.001795 -0.008432 -0.010369
0.19282 0.47084 6.54681 -0.009611 -0.004314 0.000570
0.68325 0.52313 5.12541 -0.003560 -0.003122 0.002690
0.61496 1.15190 7.68496 0.015086 0.005776 0.005681
13.30911 0.95402 8.82980 -0.004328 -0.006610 -0.008310
12.13683 0.20324 8.79849 -0.002745 0.004905 0.023532
11.76883 12.89709 7.70602 0.003838 0.003964 -0.005144
11.43696 0.31689 10.09079 -0.006919 0.007191 0.008118
0.03958 1.47828 10.24431 -0.003748 -0.002735 -0.004549
11.90519 1.47623 12.25367 -0.007362 -0.003343 -0.013328
10.55452 1.49675 12.64909 0.009554 -0.003387 0.000609
10.18868 1.94593 0.37934 -0.012218 -0.007261 -0.006841
11.15992 2.40701 1.26953 0.010741 -0.006268 -0.013720
12.50641 2.36033 0.89897 -0.010997 0.001017 0.000480
12.88002 1.88732 13.18229 -0.000429 -0.004559 0.005071
9.76279 3.39940 3.03342 -0.009032 0.006659 -0.010638
8.80083 4.03474 2.24000 -0.010423 0.009323 -0.003551
7.73440 4.71004 2.84175 0.000972 -0.000321 -0.001355
7.61836 4.75399 4.22977 0.002589 0.000280 -0.001612
8.57586 4.10181 5.02017 -0.003113 0.000546 0.000817
9.63595 3.42444 4.43056 0.002999 0.002071 0.006505
5.38517 5.36872 5.40795 -0.000389 -0.005827 -0.006619
5.10849 6.50692 6.35812 0.014065 0.004929 -0.000695
6.21679 7.36238 6.34989 0.000799 0.001602 0.003563
7.16514 6.87448 5.32697 -0.001315 -0.006276 -0.019004
6.36220 8.44224 7.21721 0.001998 0.003973 -0.004454
5.29308 8.64752 8.07671 -0.016135 0.005014 0.015344
4.14217 7.85726 8.04102 -0.001111 0.005300 -0.001894
4.01825 6.75452 7.19284 -0.012598 -0.000267 -0.003159
3.14207 8.47286 8.95993 -0.003054 0.013847 0.009898
5.09251 9.74791 9.04938 -0.022620 -0.026603 -0.015072
3.03322 10.76254 10.03801 0.000569 -0.018091 -0.004885
1.66855 10.91840 9.77054 0.003238 0.003339 0.000810
1.00172 12.08684 10.13037 0.003414 -0.014475 -0.005344
1.70918 13.16190 10.67534 -0.004319 0.002565 0.001278
3.03986 12.96291 11.05747 -0.009703 -0.004805 -0.002683
3.69495 11.76720 10.76548 -0.000999 -0.011722 -0.000766
1.52622 3.59748 10.05207 -0.014692 0.001108 -0.048125
0.11648 3.05285 10.24221 -0.002024 0.002696 0.039599
12.57958 3.59308 9.27410 -0.006626 -0.002030 -0.001086
12.96531 4.29542 8.18318 0.010935 0.010359 -0.012254
0.90087 4.49935 7.87571 -0.015062 -0.002855 0.004495
1.87100 4.13797 8.74567 0.019162 -0.006155 -0.006506
11.08407 5.87488 7.98839 0.001658 -0.009157 -0.012396
10.87048 6.99647 7.06796 0.007074 -0.018798 0.002230
11.50455 6.70262 5.85173 -0.008852 -0.005366 0.005657
12.28372 5.45341 6.03685 -0.008200 0.005452 0.014512
11.37474 7.52162 4.73264 -0.003193 -0.006670 0.001175
10.62062 8.67092 4.94623 -0.004402 0.003255 -0.003290
10.10439 9.00942 6.19929 0.006761 -0.001155 -0.014836
10.18835 8.18019 7.30574 -0.013437 0.016312 -0.012862
9.32845 10.25742 6.07247 -0.015811 0.005458 0.021847
10.08536 9.65202 3.96531 -0.008153 -0.002690 0.014581
8.61180 11.68740 4.18621 0.000609 0.005096 0.002542
7.82535 11.57933 3.03520 -0.007349 0.012089 0.000456
7.04660 12.65775 2.61211 0.005147 -0.015191 -0.000206
7.05756 0.37740 3.35371 -0.009075 0.011457 0.000032
7.88636 0.49657 4.47549 0.001141 -0.005662 0.005261
8.66363 12.89973 4.88741 -0.004777 -0.001158 -0.008648
5.60317 1.73680 1.95788 0.009017 -0.008752 -0.030542
4.42424 2.47753 2.08289 0.003871 -0.003291 0.015538
3.75482 2.87674 0.92894 0.017046 -0.007246 0.010805
4.24287 2.53315 13.20265 -0.007387 -0.007920 -0.011681
5.42042 1.79153 13.10094 -0.020985 0.012499 0.018978
6.12037 1.40045 0.70407 -0.004372 0.000619 0.009789
12.08896 6.85552 11.03322 -0.001081 -0.024377 0.007266
3.38013 8.51627 1.87775 0.009004 0.000737 0.012493
6.19977 2.15932 8.90598 -0.003973 -0.009138 0.007616
8.43491 7.46788 12.39341 0.000614 0.003615 -0.002461
13.38693 13.01640 4.43224 0.005605 0.000741 -0.021261
12.26318 1.05793 10.93664 0.002116 0.001561 0.012678
6.69460 5.62721 4.89580 -0.003114 -0.009943 0.000858
3.73906 9.64349 9.49497 -0.007155 -0.001712 0.000234
12.04142 5.03146 7.38868 0.002404 -0.000058 0.012978
9.29765 10.56525 4.70919 -0.003859 0.007296 -0.007772
3.80037 11.12471 6.75801 0.001943 -0.010780 -0.017726
12.20907 4.84378 12.19881 -0.003032 -0.003336 0.006950
12.55339 8.95376 10.14671 -0.000838 0.017791 -0.015798
3.06814 6.27607 2.51127 -0.001663 -0.005227 0.013823
3.33890 10.49454 0.61150 0.001430 0.009591 -0.000874
12.30454 11.48003 12.73289 -0.001587 -0.001833 0.011545
7.70793 1.04213 10.31955 -0.005763 0.012534 0.004092
4.85456 3.84373 7.99752 0.006655 0.003269 0.005022
9.76713 5.76831 13.34518 0.001067 -0.001558 0.000270
6.55538 8.45846 11.37379 0.007060 0.011439 0.003907
10.91259 2.79199 2.57932 -0.004025 -0.000630 -0.002300
11.92473 11.29834 5.07188 0.004220 0.006384 0.005269
1.52501 1.25001 4.63021 0.002178 -0.002574 0.002648
10.32341 13.33111 10.33909 0.012358 0.005373 -0.011278
2.32164 3.64345 10.99624 0.023538 -0.000155 0.030565
1.21149 0.97853 10.89182 -0.008504 0.015929 0.001565
4.68744 4.41834 5.12079 0.007859 0.007832 -0.007331
8.16920 7.42949 4.90151 -0.002731 0.001561 0.001650
2.00817 8.06395 9.18257 0.003974 0.000506 0.002453
5.89805 10.59793 9.37838 0.019822 0.019924 0.013879
6.24948 1.46206 3.15034 0.009699 -0.005130 -0.001907
10.54179 5.67536 9.07398 -0.009317 0.005315 0.012273
13.01724 4.87889 5.25249 0.023546 -0.022886 -0.031247
8.77777 10.87918 6.97852 0.006527 -0.007876 -0.015497
10.22379 9.66788 2.75709 0.007142 -0.006504 0.002594
1.37154 9.89671 11.98402 -0.000857 -0.005972 0.002952
1.04003 5.27654 0.52780 -0.001975 0.004451 -0.001604
5.22681 10.37948 2.44549 -0.000806 -0.003922 0.001651
5.40397 11.63849 4.57794 0.001866 0.005816 0.006091
2.20286 9.26949 6.22815 -0.000587 -0.002669 0.000806
2.03802 7.99799 4.09792 -0.003298 -0.003913 -0.004947
6.51436 11.59031 6.74823 -0.000843 0.001191 0.002092
7.53602 0.10125 7.77944 -0.004096 0.006103 -0.001108
3.62506 1.73789 8.56893 0.006160 -0.001414 -0.003553
2.59746 13.16977 7.54362 -0.001324 0.001290 0.001765
5.44366 6.22981 9.67668 0.000053 0.001100 -0.002209
8.90152 3.30422 11.97575 0.002541 0.001590 0.006611
10.26328 7.73256 0.79639 -0.001465 0.008397 -0.005245
12.01551 9.45955 0.89926 -0.006564 0.002090 -0.005099
10.24757 11.47767 11.07050 -0.000577 -0.005094 -0.000118
8.50494 9.73886 10.93074 0.005611 -0.001298 0.002536
1.28642 11.83835 0.15762 -0.000658 -0.001971 -0.009275
1.82798 12.52908 2.47937 -0.007729 -0.000877 0.005465
11.08750 13.08586 3.26058 0.001493 -0.005264 -0.004327
10.54711 12.29963 0.98248 0.008714 0.000002 -0.005786
1.48776 1.80241 7.65971 -0.003803 -0.002076 -0.000727
10.89981 12.23667 7.73108 0.002577 0.009650 0.003043
9.78593 1.12907 11.97131 0.005515 -0.001582 0.002847
9.13868 1.91400 0.66916 0.005267 -0.003932 0.006815
13.26640 2.67213 1.61711 -0.002857 0.001507 0.006074
0.46866 1.83954 12.93381 -0.007226 -0.003776 -0.005481
8.91947 4.07140 1.16036 -0.001149 -0.000981 0.008007
7.00634 5.23750 2.22269 0.011891 -0.008120 0.010139
8.49685 4.15050 6.10909 -0.001729 0.000081 -0.015673
10.39702 2.92866 5.03504 -0.002898 -0.000705 0.003913
7.23575 9.09381 7.22670 -0.003724 -0.002356 -0.002483
3.12558 6.13337 7.18006 -0.006232 -0.004544 -0.006505
1.09162 10.11975 9.31122 0.003861 -0.001867 0.003086
13.40253 12.11389 9.97278 -0.002399 0.002345 -0.000684
3.57109 0.29220 11.57296 0.004236 0.009526 0.009121
4.73589 11.64624 11.05200 0.002861 -0.004012 0.003983
13.28494 3.36025 11.25990 0.001679 -0.003670 -0.026562
11.52547 3.44120 9.50205 -0.002005 0.006186 -0.004988
1.16082 4.97470 6.93007 0.001861 -0.000547 -0.013365
2.92383 4.33687 8.54339 -0.023279 -0.008634 -0.000401
11.80078 7.26405 3.76222 -0.006054 0.001044 0.004242
9.74123 8.43273 8.26738 0.002926 -0.007218 0.009748
7.79796 10.63800 2.48649 -0.002196 0.012319 -0.001307
6.39787 12.54442 1.74473 0.004717 0.005429 0.006622
7.87567 1.43474 5.02671 0.001733 -0.002810 -0.001320
9.28406 12.98955 5.77669 0.002588 0.001780 -0.003420
4.06483 2.74378 3.07826 0.005951 -0.000871 -0.005366
2.84297 3.46817 1.02411 -0.007725 0.006166 0.000325
5.81102 1.49795 12.12635 -0.000370 -0.000134 -0.000116
7.05226 0.84476 0.60809 -0.000842 -0.002892 0.006308
11.31390 6.59445 10.41417 0.005865 0.006592 0.008283
3.70169 2.84609 12.31134 0.010120 -0.010460 0.018388
-----------------------------------------------------------------------------------
total drift: 0.003914 0.013997 0.019233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6420164351 eV
energy without entropy= -1428.6894862040 energy(sigma->0) = -1428.65783969
d Force = 0.5639028E-04[ 0.255E-04, 0.873E-04] d Energy = 0.6181097E-04-0.542E-05
d Force =-0.2321394E-01[-0.231E-01,-0.233E-01] d Ewald =-0.2321417E-01 0.232E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1885099E-04 (-0.3473446E-01)
number of electron 692.0000014 magnetization
augmentation part 29.5099576 magnetization
free energy = -0.142864204221E+04 energy without entropy= -0.142868933354E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 2) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5621227E-03 (-0.7229005E-03)
number of electron 692.0000014 magnetization
augmentation part 29.5098696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
0.9706
free energy = -0.142864260433E+04 energy without entropy= -0.142868992445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.4195991E-04 (-0.1901657E-04)
number of electron 692.0000014 magnetization
augmentation part 29.5100171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
0.9756 1.9961
free energy = -0.142864256237E+04 energy without entropy= -0.142868988993E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 125( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.8587667E-06 (-0.9827783E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5100171 magnetization
free energy = -0.142864256151E+04 energy without entropy= -0.142868980909E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1530 2 -55.2518 3 -55.2692 4 -57.1741 5 -55.1173
6 -55.3232 7 -55.3363 8 -55.2211 9 -57.2614 10 -57.2849
11 -55.3799 12 -54.4600 13 -54.3415 14 -55.8909 15 -54.3935
16 -54.5110 17 -55.6909 18 -54.2702 19 -54.3711 20 -55.4070
21 -54.4257 22 -54.2617 23 -57.4242 24 -55.5335 25 -55.5278
26 -57.4659 27 -55.4305 28 -55.5365 29 -55.5067 30 -55.3544
31 -57.4022 32 -57.4425 33 -55.3180 34 -54.1305 35 -54.0800
36 -55.4452 37 -53.8951 38 -54.1540 39 -55.5847 40 -54.1500
41 -54.3227 42 -55.2687 43 -54.2818 44 -54.1405 45 -57.3226
46 -55.3503 47 -55.4269 48 -57.3092 49 -55.2927 50 -55.4999
51 -55.2746 52 -55.2197 53 -56.9591 54 -57.5130 55 -55.3796
56 -54.2081 57 -54.2992 58 -55.7085 59 -54.1811 60 -54.2804
61 -55.9838 62 -54.3968 63 -54.5670 64 -55.4093 65 -54.6695
66 -54.5105 67 -57.2284 68 -55.3967 69 -55.3942 70 -57.2850
71 -55.2406 72 -55.3395 73 -55.3881 74 -55.3168 75 -57.3266
76 -57.1698 77 -55.3167 78 -54.1832 79 -54.2374 80 -55.7591
81 -54.1469 82 -54.1954 83 -56.4726 84 -55.0613 85 -55.0477
86 -56.0694 87 -55.1993 88 -54.6410 89 -57.8937 90 -55.6208
91 -55.6239 92 -57.7368 93 -55.4309 94 -55.4608 95 -55.4391
96 -55.4191 97 -57.3598 98 -57.3097 99 -55.4508 100 -54.5484
101 -54.4344 102 -55.8737 103 -54.3177 104 -54.5253 105 -55.4660
106 -53.7934 107 -53.8578 108 -53.6460 109 -53.9769 110 -54.0533
111 -70.2715 112 -70.6435 113 -70.9018 114 -70.8722 115 -70.7009
116 -70.5786 117 -70.6037 118 -70.6962 119 -71.2123 120 -70.8092
121 -77.2828 122 -75.8419 123 -75.8196 124 -75.9629 125 -76.0185
126 -76.8735 127 -76.0997 128 -76.1857 129 -76.1398 130 -76.1457
131 -77.3017 132 -76.1004 133 -75.9447 134 -75.5385 135 -75.7701
136 -77.1982 137 -75.8597 138 -76.0209 139 -76.0089 140 -75.8793
141 -77.1371 142 -76.7121 143 -76.4603 144 -76.0738 145 -76.0021
146 -37.9678 147 -38.1356 148 -37.6392 149 -37.6476 150 -37.7728
151 -37.7882 152 -37.4826 153 -37.5245 154 -37.7659 155 -37.6673
156 -38.4076 157 -38.2201 158 -37.2800 159 -37.4106 160 -36.9851
161 -37.2943 162 -37.3392 163 -37.4353 164 -37.5812 165 -37.4496
166 -38.3071 167 -38.1349 168 -37.2378 169 -37.7246 170 -37.4136
171 -37.4450 172 -37.6346 173 -37.7258 174 -38.0302 175 -37.8576
176 -38.1861 177 -38.2665 178 -37.2788 179 -37.6884 180 -37.3845
181 -37.2055 182 -37.9002 183 -38.1225 184 -38.2038 185 -37.7550
186 -38.3441 187 -38.3771 188 -37.7047 189 -37.7486 190 -37.6012
191 -37.8167 192 -36.8820 193 -37.0546 194 -37.3163 195 -37.5764
196 -39.8373 197 -36.7941
E-fermi : -0.3946 XC(G=0): -7.3458 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0062 2.00000
2 -22.6835 2.00000
3 -22.6790 2.00000
4 -22.6219 2.00000
5 -22.6062 2.00000
6 -22.5707 2.00000
7 -22.5557 2.00000
8 -22.5415 2.00000
9 -22.4808 2.00000
10 -22.4487 2.00000
11 -22.4161 2.00000
12 -22.3981 2.00000
13 -22.3468 2.00000
14 -22.2929 2.00000
15 -22.2268 2.00000
16 -22.0974 2.00000
17 -22.0795 2.00000
18 -21.9857 2.00000
19 -21.9345 2.00000
20 -21.9110 2.00000
21 -21.8760 2.00000
22 -21.8635 2.00000
23 -21.8007 2.00000
24 -21.7420 2.00000
25 -21.5051 2.00000
26 -20.2952 2.00000
27 -19.9498 2.00000
28 -19.8862 2.00000
29 -19.8818 2.00000
30 -19.7765 2.00000
31 -19.7512 2.00000
32 -19.7364 2.00000
33 -19.6958 2.00000
34 -19.6509 2.00000
35 -19.3853 2.00000
36 -18.1770 2.00000
37 -18.1011 2.00000
38 -17.9797 2.00000
39 -17.9327 2.00000
40 -17.7648 2.00000
41 -17.2908 2.00000
42 -17.1348 2.00000
43 -17.1178 2.00000
44 -16.9773 2.00000
45 -16.9088 2.00000
46 -16.8516 2.00000
47 -16.7680 2.00000
48 -16.6891 2.00000
49 -16.5921 2.00000
50 -16.3984 2.00000
51 -16.0280 2.00000
52 -15.9561 2.00000
53 -15.8609 2.00000
54 -15.7562 2.00000
55 -15.6333 2.00000
56 -15.3705 2.00000
57 -15.2880 2.00000
58 -15.2506 2.00000
59 -15.0701 2.00000
60 -15.0204 2.00000
61 -15.0008 2.00000
62 -14.7870 2.00000
63 -14.7559 2.00000
64 -14.7256 2.00000
65 -14.4261 2.00000
66 -14.3370 2.00000
67 -14.2867 2.00000
68 -14.2341 2.00000
69 -14.1973 2.00000
70 -14.1800 2.00000
71 -14.0941 2.00000
72 -14.0256 2.00000
73 -13.9916 2.00000
74 -13.9757 2.00000
75 -13.9285 2.00000
76 -13.8671 2.00000
77 -13.7135 2.00000
78 -13.6391 2.00000
79 -13.4931 2.00000
80 -13.3841 2.00000
81 -13.0477 2.00000
82 -12.9256 2.00000
83 -12.8961 2.00000
84 -12.7849 2.00000
85 -12.6635 2.00000
86 -12.5769 2.00000
87 -12.5525 2.00000
88 -12.5090 2.00000
89 -12.4505 2.00000
90 -12.2901 2.00000
91 -12.1795 2.00000
92 -12.0099 2.00000
93 -11.9660 2.00000
94 -11.7542 2.00000
95 -11.7040 2.00000
96 -11.6238 2.00000
97 -11.4723 2.00000
98 -11.4562 2.00000
99 -11.3250 2.00000
100 -11.2064 2.00000
101 -11.1698 2.00000
102 -11.0718 2.00000
103 -11.0451 2.00000
104 -10.9959 2.00000
105 -10.9874 2.00000
106 -10.8974 2.00000
107 -10.8318 2.00000
108 -10.6961 2.00000
109 -10.6601 2.00000
110 -10.5735 2.00000
111 -10.5511 2.00000
112 -10.5304 2.00000
113 -10.4232 2.00000
114 -10.3811 2.00000
115 -10.3446 2.00000
116 -10.2729 2.00000
117 -10.2664 2.00000
118 -10.2085 2.00000
119 -10.1813 2.00000
120 -10.1148 2.00000
121 -10.0536 2.00000
122 -10.0064 2.00000
123 -9.9187 2.00000
124 -9.7988 2.00000
125 -9.7127 2.00000
126 -9.5783 2.00000
127 -9.4761 2.00000
128 -9.4161 2.00000
129 -9.3287 2.00000
130 -9.2180 2.00000
131 -9.1764 2.00000
132 -9.1171 2.00000
133 -9.1059 2.00000
134 -9.0458 2.00000
135 -8.9510 2.00000
136 -8.8610 2.00000
137 -8.8161 2.00000
138 -8.7984 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3849.02167 98.05158 -2798.43746 -139.17211 2264.87426 1186.91067
Hartree 6007.11647 9685.17541 6617.36370 -284.97782 1159.63086 246.32302
E(xc) -2772.83965 -2774.56418 -2771.76937 1.09707 5.77938 5.02679
Local -10794.18938-18507.41180-12499.50849 453.18842 -3353.09175 -1350.57864
n-local -1259.45622 -1258.75332 -1258.46982 -8.34228 0.27264 -5.36632
augment 137.09666 139.35520 140.83215 -0.39491 2.27406 0.15934
Kinetic 11615.26466 11706.57171 11655.35242 -19.53079 -80.97937 -77.94638
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2147577 -15.7610206 -18.8225025 1.8675795 -1.2399332 4.5284910
in kB -13.1837444 -10.2790877 -12.2757376 1.2180057 -0.8086648 2.9534100
external PRESSURE = -11.9128566 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.625E+02 -.314E+02 -.500E+02 0.665E+02 0.331E+02 0.538E+02 -.403E+01 -.163E+01 -.384E+01 0.123E-02 0.332E-03 0.293E-03
-.713E+02 -.814E+01 -.317E+02 0.770E+02 0.784E+01 0.304E+02 -.576E+01 0.293E+00 0.130E+01 0.125E-02 0.183E-03 -.126E-03
0.123E+02 -.744E+01 0.424E+02 -.116E+02 0.773E+01 -.483E+02 -.693E+00 -.297E+00 0.588E+01 -.102E-02 -.282E-03 0.171E-03
0.487E+02 -.343E+02 0.475E+02 -.526E+02 0.371E+02 -.507E+02 0.389E+01 -.278E+01 0.328E+01 -.828E-03 -.620E-03 0.566E-03
-.264E+01 0.147E+02 -.598E+02 0.223E+01 -.144E+02 0.655E+02 0.411E+00 -.235E+00 -.568E+01 -.429E-03 -.275E-03 0.450E-03
-.385E+02 0.283E+02 -.380E+02 0.425E+02 -.309E+02 0.411E+02 -.404E+01 0.262E+01 -.315E+01 0.896E-04 -.336E-03 0.892E-03
-.405E+02 -.251E+02 -.928E+01 0.452E+02 0.287E+02 0.938E+01 -.473E+01 -.360E+01 -.985E-01 0.388E-03 0.843E-03 -.299E-03
0.554E+02 0.320E+02 0.179E+02 -.603E+02 -.354E+02 -.179E+02 0.485E+01 0.340E+01 0.731E-01 0.118E-03 0.162E-03 -.465E-03
0.413E+02 0.312E+02 0.388E+02 -.446E+02 -.356E+02 -.412E+02 0.324E+01 0.443E+01 0.244E+01 0.830E-03 0.324E-03 0.784E-04
0.485E+02 0.294E+02 0.110E+02 -.544E+02 -.294E+02 -.118E+02 0.588E+01 0.916E-02 0.817E+00 0.831E-03 -.241E-03 -.160E-03
-.461E+02 -.331E+02 -.482E+02 0.489E+02 0.374E+02 0.510E+02 -.283E+01 -.426E+01 -.279E+01 0.339E-03 0.439E-03 0.435E-03
-.681E+02 -.622E+01 -.528E+02 0.739E+02 0.554E+01 0.543E+02 -.577E+01 0.674E+00 -.152E+01 -.150E-03 0.271E-03 0.235E-03
0.346E+01 -.271E+02 -.585E+02 -.502E+01 0.288E+02 0.637E+02 0.155E+01 -.169E+01 -.520E+01 -.179E-03 0.345E-03 -.308E-05
0.730E+02 0.103E+02 -.154E+01 -.787E+02 -.110E+02 0.280E+01 0.572E+01 0.723E+00 -.127E+01 -.301E-03 0.118E-03 -.342E-03
-.333E+02 -.269E+02 0.658E+02 0.348E+02 0.294E+02 -.710E+02 -.146E+01 -.248E+01 0.519E+01 0.422E-03 -.354E-03 -.229E-04
-.408E+02 -.177E+02 0.160E+02 0.465E+02 0.187E+02 -.171E+02 -.575E+01 -.102E+01 0.111E+01 -.515E-03 -.391E-03 -.304E-03
-.403E+02 0.219E+02 0.640E+02 0.426E+02 -.233E+02 -.693E+02 -.229E+01 0.140E+01 0.526E+01 0.278E-03 0.315E-04 0.489E-04
0.239E+02 -.182E+02 -.568E+02 -.263E+02 0.196E+02 0.621E+02 0.239E+01 -.142E+01 -.522E+01 -.676E-04 0.221E-03 -.225E-03
0.229E+02 0.500E+02 0.555E+02 -.230E+02 -.550E+02 -.585E+02 0.810E-01 0.505E+01 0.297E+01 -.863E-03 0.418E-03 0.485E-03
0.376E+02 0.219E+02 0.619E+02 -.411E+02 -.225E+02 -.666E+02 0.349E+01 0.621E+00 0.466E+01 -.499E-03 0.986E-03 0.638E-03
-.634E+00 -.462E+02 -.376E+02 0.548E+00 0.513E+02 0.405E+02 0.886E-01 -.507E+01 -.293E+01 -.131E-02 -.427E-03 -.910E-03
-.271E+02 -.341E+02 -.468E+02 0.304E+02 0.345E+02 0.516E+02 -.328E+01 -.469E+00 -.481E+01 -.589E-03 -.250E-03 0.117E-05
0.376E+02 -.161E+02 -.439E+02 -.395E+02 0.175E+02 0.492E+02 0.193E+01 -.146E+01 -.538E+01 0.985E-03 -.419E-03 -.380E-03
0.444E+02 -.299E+02 -.174E+02 -.491E+02 0.331E+02 0.180E+02 0.478E+01 -.314E+01 -.534E+00 0.704E-03 -.214E-03 -.859E-04
-.129E+02 0.263E+02 0.253E+02 0.150E+02 -.279E+02 -.304E+02 -.207E+01 0.160E+01 0.511E+01 -.326E-03 0.132E-03 0.234E-03
-.394E+02 0.369E+02 0.215E+02 0.443E+02 -.399E+02 -.220E+02 -.492E+01 0.295E+01 0.575E+00 -.939E-03 0.370E-03 0.112E-02
0.546E+02 0.357E+01 0.315E+02 -.601E+02 -.546E+01 -.359E+02 0.551E+01 0.189E+01 0.437E+01 0.716E-04 -.392E-03 -.272E-03
0.108E+02 -.182E+02 0.160E+02 -.138E+02 0.200E+02 -.208E+02 0.302E+01 -.176E+01 0.483E+01 0.693E-03 -.602E-03 0.652E-03
-----------------------------------------------------------------------------------------------
0.116E+02 0.402E+01 0.593E+02 0.156E-11 -.117E-12 0.103E-11 -.115E+02 -.398E+01 -.592E+02 -.681E-01 -.322E-01 -.605E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62570 5.96932 11.95801 0.003593 -0.004987 0.003482
0.31034 6.67793 12.56570 -0.002638 0.003528 -0.009371
0.40219 7.94689 11.97498 -0.002490 -0.000557 -0.003635
12.79824 8.05239 10.93667 -0.003089 -0.003933 -0.000398
1.32437 8.89431 12.40537 0.007869 -0.008495 0.006130
2.12739 8.49018 13.46617 -0.010842 -0.000516 -0.005344
2.04314 7.21500 0.50542 -0.005368 -0.007931 -0.000649
1.14009 6.25673 0.06122 0.000130 0.006009 0.001637
2.87856 7.19786 1.73268 0.009799 0.001418 0.003296
3.01821 9.32704 0.76722 0.012113 0.010721 0.006085
3.64175 9.10390 3.14705 -0.003492 -0.006896 -0.006848
4.58816 10.11729 3.28638 -0.002453 0.007468 0.001861
4.68348 10.82845 4.48435 0.001536 -0.000757 -0.003977
3.82705 10.50367 5.53477 -0.000639 0.010627 0.003842
2.88275 9.47767 5.40173 -0.004686 0.002684 0.003640
2.78985 8.77878 4.21237 -0.002930 0.002224 0.000737
4.48314 12.29696 7.06107 0.006354 0.000973 0.006920
5.87165 12.39545 7.09759 0.003361 0.007435 0.003132
6.45261 0.04811 7.68383 -0.000004 -0.005150 0.005684
5.64102 1.05160 8.21475 0.002933 0.008613 -0.006383
4.24879 0.96035 8.13413 -0.006581 0.006512 0.009334
3.67480 13.31477 7.55367 -0.000047 0.003629 0.004446
7.16115 2.06579 9.94707 0.006320 -0.000147 0.005610
7.29383 3.44183 10.50000 -0.004322 -0.000197 -0.001170
6.36536 4.26400 9.85365 -0.003247 -0.005878 -0.003921
5.68868 3.46537 8.80975 0.006370 -0.000468 -0.000849
6.18095 5.60411 10.17708 -0.003539 0.010084 0.005922
7.04275 6.08613 11.15377 -0.003986 -0.006291 -0.005981
7.99569 5.27332 11.77264 0.003429 0.002537 0.004420
8.14340 3.91983 11.49176 -0.006986 -0.000938 -0.004671
8.85451 6.12943 12.61929 0.003977 0.001956 0.000890
7.24913 7.48296 11.61700 0.003162 0.004902 -0.005246
9.29955 8.58338 12.59412 0.003858 0.017039 0.000323
10.26991 8.53273 0.06299 0.009661 0.005408 -0.003963
11.26546 9.50006 0.11114 -0.001213 -0.004386 -0.006800
11.27184 10.54131 12.72390 -0.004907 -0.010096 -0.000207
10.26795 10.63742 11.76075 -0.002205 -0.006323 -0.001039
9.28375 9.65697 11.68886 0.007505 0.001168 -0.002507
12.61809 11.97820 0.45309 0.001129 0.000493 -0.001797
0.48305 12.10243 0.84378 -0.005079 0.006224 -0.003549
0.78919 12.50001 2.15095 -0.007186 0.001303 0.003895
13.22055 12.80489 3.03148 0.003145 -0.010610 -0.001643
11.89120 12.78799 2.58663 0.005033 0.005878 -0.003914
11.58460 12.36207 1.31034 0.002857 -0.004233 -0.007804
12.54310 12.32463 5.32030 0.001227 0.001109 -0.013323
12.59847 13.03350 6.60417 0.002340 -0.001208 0.001250
0.19282 0.47039 6.54689 -0.003232 -0.000232 -0.004255
0.68361 0.52270 5.12555 -0.004923 -0.003602 -0.004858
0.61522 1.15168 7.68496 -0.007252 -0.011814 0.006170
13.30899 0.95369 8.82972 0.001118 -0.001963 -0.010677
12.13664 0.20320 8.79852 -0.004775 -0.000838 0.007734
11.76853 12.89721 7.70560 0.009582 0.007984 0.002322
11.43658 0.31735 10.09072 0.001256 0.005715 -0.001224
0.03924 1.47783 10.24407 0.003019 0.009523 0.010904
11.90471 1.47600 12.25340 -0.001110 0.003994 -0.003683
10.55406 1.49662 12.64870 0.007224 -0.002118 0.005183
10.18834 1.94597 0.37897 -0.000111 -0.005231 -0.000939
11.15997 2.40706 1.26904 -0.008681 -0.004247 0.002526
12.50622 2.36024 0.89865 -0.000639 0.003883 0.008813
12.87973 1.88704 13.18204 -0.005136 -0.004718 0.003515
9.76234 3.39966 3.03304 0.003767 0.000113 -0.010035
8.80049 4.03457 2.23949 -0.017136 0.016094 -0.013369
7.73381 4.70983 2.84113 0.007798 -0.001711 0.003482
7.61783 4.75416 4.22921 0.004056 -0.006447 -0.005157
8.57535 4.10212 5.01982 -0.004656 0.001437 0.000289
9.63544 3.42488 4.43009 0.008989 -0.001936 0.019417
5.38455 5.36850 5.40711 -0.002372 0.005669 0.002235
5.10790 6.50681 6.35740 0.002878 0.002150 0.006881
6.21597 7.36224 6.34934 0.011253 0.003163 0.001506
7.16447 6.87392 5.32619 -0.003012 0.012082 -0.004889
6.36140 8.44223 7.21673 -0.002462 -0.005505 -0.006261
5.29229 8.64744 8.07647 -0.004257 -0.000364 0.004487
4.14153 7.85718 8.04064 -0.006846 -0.005751 -0.005182
4.01750 6.75433 7.19228 -0.005514 0.005693 -0.001506
3.14148 8.47273 8.95983 -0.005548 0.000403 0.002727
5.09171 9.74743 9.04891 0.002317 0.006618 0.001401
3.03266 10.76187 10.03780 0.007184 -0.014073 -0.002277
1.66822 10.91795 9.77038 -0.004850 -0.000662 -0.002799
1.00138 12.08620 10.13025 0.001273 -0.003648 -0.002827
1.70863 13.16136 10.67539 -0.004557 0.005672 0.001827
3.03917 12.96222 11.05749 0.001656 0.004150 0.002777
3.69423 11.76645 10.76531 0.011652 -0.004689 0.006140
1.52656 3.59674 10.05062 0.015795 -0.003127 0.013718
0.11684 3.05267 10.24267 -0.004986 0.001323 -0.005577
12.57955 3.59299 9.27410 0.008246 0.000404 0.002976
12.96532 4.29528 8.18290 0.009921 -0.001146 0.002500
0.90070 4.49856 7.87495 -0.014429 -0.005093 0.012408
1.87118 4.13676 8.74451 0.003217 -0.002629 -0.008164
11.08419 5.87455 7.98851 -0.012858 -0.002390 0.003474
10.87031 6.99611 7.06810 -0.001380 -0.007580 0.007994
11.50406 6.70225 5.85194 -0.003720 -0.005231 -0.001235
12.28329 5.45291 6.03726 0.006313 0.001527 -0.016371
11.37419 7.52135 4.73269 -0.001660 -0.013134 0.014039
10.62025 8.67055 4.94637 -0.003882 0.006404 -0.001384
10.10424 9.00909 6.19941 0.000315 0.005148 -0.006176
10.18791 8.18017 7.30587 -0.001270 -0.002844 -0.009437
9.32828 10.25728 6.07308 -0.008633 0.001290 0.001109
10.08513 9.65179 3.96590 -0.010443 0.001354 -0.000570
8.61165 11.68734 4.18658 0.001639 0.004231 -0.001638
7.82522 11.57949 3.03531 0.004761 -0.000051 0.010213
7.04691 12.65775 2.61221 -0.001696 -0.000457 0.000024
7.05792 0.37772 3.35374 0.000432 0.000459 0.008201
7.88667 0.49658 4.47568 0.004415 -0.007309 0.007926
8.66373 12.89961 4.88785 -0.002748 0.001059 -0.006828
5.60365 1.73695 1.95783 0.005260 -0.005094 -0.003596
4.42463 2.47784 2.08385 0.011580 -0.009137 -0.003711
3.75497 2.87649 0.92969 0.000932 0.004040 0.022541
4.24222 2.53259 13.20306 -0.010279 -0.005284 0.011555
5.41932 1.79108 13.10109 0.003533 -0.000246 0.007365
6.12013 1.40020 0.70405 -0.009904 0.004367 0.002716
12.08926 6.85465 11.03374 0.000608 -0.004672 -0.001369
3.38039 8.51656 1.87810 0.007412 0.000586 0.016495
6.20020 2.15942 8.90642 -0.002494 -0.001300 0.009294
8.43552 7.46846 12.39303 0.003374 0.014480 -0.000675
13.38714 13.01613 4.43172 0.007658 0.008687 0.008109
12.26273 1.05818 10.93656 0.007657 -0.003436 0.002518
6.69377 5.62702 4.89521 0.007900 -0.011955 -0.005966
3.73845 9.64300 9.49469 -0.003505 0.004676 0.004172
12.04148 5.03131 7.38878 -0.000709 -0.002893 0.015246
9.29755 10.56517 4.70948 -0.004693 0.004530 0.000225
3.80038 11.12496 6.75855 0.005506 -0.010770 -0.028261
12.20942 4.84334 12.19955 -0.002715 0.001133 0.004057
12.55357 8.95330 10.14676 0.000801 -0.002474 -0.000451
3.06774 6.27660 2.51238 -0.002731 0.001951 0.002532
3.33940 10.49458 0.61146 -0.002833 0.000249 -0.000837
12.30569 11.48004 12.73218 0.005807 0.010703 0.026786
7.70701 1.04233 10.32122 0.002745 -0.000675 0.003551
4.85584 3.84419 7.99711 0.001270 -0.000389 0.002185
9.76705 5.76898 13.34551 0.002441 -0.002305 -0.000228
6.55646 8.45956 11.37307 0.003183 0.008627 0.005549
10.91266 2.79224 2.57960 -0.009236 -0.004132 -0.027291
11.92457 11.29850 5.07149 -0.000739 -0.004571 0.002479
1.52541 1.24964 4.63046 0.000256 -0.003036 0.003787
10.32301 13.33193 10.33866 -0.001071 -0.002807 -0.006632
2.32286 3.64234 10.99525 -0.012563 0.002697 -0.015914
1.21107 0.97823 10.89215 -0.010113 0.004905 -0.005553
4.68672 4.41842 5.11988 0.002304 -0.005286 -0.007451
8.16864 7.42919 4.90123 -0.004067 -0.003127 0.001484
2.00768 8.06352 9.18257 0.003318 0.002464 0.003369
5.89742 10.59794 9.37811 -0.003644 -0.008464 0.003291
6.25058 1.46256 3.15089 -0.006538 0.000583 -0.031157
10.54167 5.67536 9.07433 0.001503 0.004293 -0.003701
13.01667 4.87819 5.25225 0.008394 -0.008329 -0.009876
8.77776 10.87916 6.97883 0.001729 -0.003680 -0.005369
10.22358 9.66757 2.75757 0.007943 -0.005291 0.005577
1.37177 9.89621 11.98404 0.000078 0.001242 0.000221
1.03992 5.27685 0.52870 -0.002416 -0.003146 0.001759
5.22707 10.37964 2.44549 -0.005279 -0.005668 0.008501
5.40421 11.63879 4.57841 -0.003122 0.000552 0.006289
2.20249 9.27057 6.22878 0.006668 -0.000445 -0.009218
2.03737 7.99884 4.09826 0.002333 0.001403 -0.005592
6.51458 11.59061 6.74862 -0.000790 0.001769 0.001870
7.53623 0.10169 7.77991 -0.005562 0.005699 -0.001810
3.62543 1.73847 8.56942 0.007170 -0.001655 -0.003325
2.59760 13.17009 7.54400 0.001551 0.002976 0.002029
5.44487 6.23058 9.67569 0.001154 0.000918 -0.001072
8.90086 3.30450 11.97692 0.000084 0.004506 0.004320
10.26310 7.73348 0.79666 0.000362 0.011845 -0.006548
12.01555 9.46023 0.89965 -0.004395 0.003052 -0.003129
10.24923 11.47760 11.06936 -0.000482 -0.005906 0.000949
8.50647 9.73904 10.92961 0.010770 -0.001549 0.007464
1.28710 11.83820 0.15734 0.002563 -0.002226 -0.008376
1.82848 12.52894 2.47980 -0.002170 -0.000118 0.009097
11.08785 13.08606 3.26000 0.000994 -0.004660 -0.001888
10.54811 12.29997 0.98151 0.005500 0.000217 -0.005050
1.48781 1.80174 7.65989 0.007116 0.006217 -0.001930
10.89948 12.23703 7.73071 -0.000870 0.007351 0.002771
9.78543 1.12903 11.97085 0.006256 -0.001001 0.004016
9.13859 1.91415 0.66922 0.001456 -0.004327 0.006422
13.26602 2.67206 1.61745 -0.007707 -0.001731 -0.003255
0.46832 1.83917 12.93371 -0.005237 -0.004265 -0.007392
8.91907 4.07130 1.15958 -0.001433 -0.001734 0.017417
7.00581 5.23710 2.22207 0.009088 -0.006302 0.007402
8.49628 4.15090 6.10883 -0.001166 -0.000184 -0.019692
10.39681 2.92931 5.03487 -0.009331 0.003034 -0.002435
7.23501 9.09345 7.22603 -0.000367 0.001308 -0.001575
3.12484 6.13321 7.17940 -0.006721 -0.004659 -0.005967
1.09121 10.11934 9.31122 0.002447 -0.003517 0.001209
13.40225 12.11366 9.97272 -0.005211 0.000023 -0.002129
3.57059 0.29189 11.57302 -0.001079 -0.001043 0.003338
4.73537 11.64570 11.05203 -0.004618 -0.004015 0.001071
13.28574 3.36014 11.25966 -0.002016 0.001203 -0.007655
11.52564 3.44147 9.50249 -0.006604 0.005943 -0.005160
1.16039 4.97357 6.92943 0.004575 0.004917 -0.022514
2.92357 4.33533 8.54189 -0.009511 -0.005891 -0.002788
11.80010 7.26362 3.76259 -0.002487 -0.000623 -0.005204
9.74124 8.43263 8.26781 0.002435 -0.006247 0.007372
7.79800 10.63797 2.48678 -0.002980 0.014901 -0.001258
6.39826 12.54444 1.74493 0.001925 0.005364 0.002476
7.87626 1.43482 5.02692 0.001203 -0.004516 -0.002950
9.28451 12.98955 5.77712 -0.002018 0.000730 -0.008978
4.06610 2.74446 3.07937 0.004091 -0.000201 -0.005006
2.84304 3.46860 1.02547 0.004351 -0.002917 -0.003373
5.80965 1.49715 12.12599 -0.005307 0.003405 0.013670
7.05176 0.84443 0.60774 0.003148 -0.004664 0.005119
11.31443 6.59390 10.41455 -0.000039 0.002706 0.005114
3.70070 2.84515 12.31248 0.001247 -0.004636 0.003386
-----------------------------------------------------------------------------------
total drift: 0.007170 0.009819 0.043219
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6425615144 eV
energy without entropy= -1428.6898090917 energy(sigma->0) = -1428.65831071
d Force = 0.4764033E-03[ 0.108E-03, 0.845E-03] d Energy = 0.5450793E-03-0.687E-04
d Force = 0.1577604E+00[ 0.158E+00, 0.157E+00] d Ewald = 0.1577608E+00-0.328E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000545 1 .order -0.000476 -0.000845 -0.000108
(g-gl).g = 0.224E-02 g.g = 0.236E-02 gl.gl = 0.299E-02
g(Force) = 0.236E-02 g(Stress)= 0.000E+00 ortho = 0.237E-03
gamma = 0.74916
trial = 0.33369
opt step = 0.36396 (harmonic = 0.38241) maximal distance =0.00182909
next E = -1428.642566 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1362184E-04 (-0.2994306E-03)
number of electron 692.0000014 magnetization
augmentation part 29.5097785 magnetization
free energy = -0.142864257600E+04 energy without entropy= -0.142868983903E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 126( 2) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5495014E-05 (-0.7269829E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5097785 magnetization
free energy = -0.142864258149E+04 energy without entropy= -0.142868981799E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.3232 7 -55.3364 8 -55.2215 9 -57.2614 10 -57.2850
11 -55.3804 12 -54.4603 13 -54.3419 14 -55.8914 15 -54.3939
16 -54.5111 17 -55.6909 18 -54.2702 19 -54.3713 20 -55.4073
21 -54.4259 22 -54.2615 23 -57.4245 24 -55.5335 25 -55.5279
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36 -55.4450 37 -53.8951 38 -54.1537 39 -55.5841 40 -54.1499
41 -54.3228 42 -55.2688 43 -54.2812 44 -54.1394 45 -57.3230
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131 -77.2991 132 -76.1007 133 -75.9448 134 -75.5391 135 -75.7693
136 -77.1969 137 -75.8618 138 -76.0187 139 -76.0111 140 -75.8772
141 -77.1394 142 -76.7128 143 -76.4598 144 -76.0752 145 -76.0000
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151 -37.7882 152 -37.4827 153 -37.5245 154 -37.7661 155 -37.6673
156 -38.4074 157 -38.2199 158 -37.2795 159 -37.4105 160 -36.9852
161 -37.2939 162 -37.3395 163 -37.4358 164 -37.5811 165 -37.4493
166 -38.3078 167 -38.1351 168 -37.2378 169 -37.7246 170 -37.4130
171 -37.4449 172 -37.6343 173 -37.7260 174 -38.0300 175 -37.8569
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181 -37.2052 182 -37.9008 183 -38.1228 184 -38.2043 185 -37.7555
186 -38.3443 187 -38.3772 188 -37.7043 189 -37.7485 190 -37.6010
191 -37.8165 192 -36.8824 193 -37.0542 194 -37.3159 195 -37.5764
196 -39.8377 197 -36.7946
E-fermi : -0.3947 XC(G=0): -7.3458 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.036 -0.308 -0.106 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3849.09006 97.92358 -2798.25543 -139.10176 2264.83160 1186.96676
Hartree 6007.09744 9685.08157 6617.45253 -284.94549 1159.61313 246.40549
E(xc) -2772.83781 -2774.56234 -2771.76677 1.09721 5.77930 5.02683
Local -10794.09896-18507.18910-12499.78109 453.08878 -3353.03768 -1350.72254
n-local -1259.45831 -1258.75150 -1258.46960 -8.34375 0.27342 -5.36606
augment 137.09780 139.35547 140.83354 -0.39508 2.27406 0.15918
Kinetic 11615.27854 11706.56589 11655.33160 -19.53216 -80.97957 -77.94604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1969780 -15.7620569 -18.8408490 1.8677533 -1.2457401 4.5236247
in kB -13.1721488 -10.2797636 -12.2877030 1.2181191 -0.8124520 2.9502363
external PRESSURE = -11.9132051 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.507E+02 -.124E+02 -.783E+02 0.542E+02 0.136E+02 0.806E+02 -.347E+01 -.117E+01 -.230E+01 0.847E-03 0.596E-03 -.568E-03
-.577E+02 0.720E+02 -.965E+02 0.582E+02 -.727E+02 0.971E+02 -.481E+00 0.644E+00 -.598E+00 0.708E-03 -.773E-04 -.216E-03
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-.626E+02 -.653E+01 0.556E+01 0.621E+02 0.700E+01 -.673E+01 0.521E+00 -.475E+00 0.117E+01 0.107E-02 -.173E-03 0.373E-03
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-----------------------------------------------------------------------------------------------
0.115E+02 0.399E+01 0.592E+02 -.943E-12 -.387E-12 -.345E-12 -.115E+02 -.399E+01 -.592E+02 0.122E-01 0.108E-01 -.695E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62572 5.96929 11.95805 0.003757 -0.005889 0.004225
0.31037 6.67791 12.56574 -0.002987 0.003190 -0.009153
0.40222 7.94685 11.97499 -0.002165 -0.000557 -0.003523
12.79826 8.05232 10.93669 -0.002584 -0.002001 -0.001526
1.32439 8.89429 12.40538 0.007962 -0.009678 0.006616
2.12740 8.49017 13.46621 -0.011080 0.000484 -0.005994
2.04314 7.21502 0.50548 -0.006656 -0.008754 0.000374
1.14009 6.25673 0.06129 0.000015 0.007161 0.001864
2.87854 7.19789 1.73274 0.009947 0.000847 0.005140
3.01824 9.32703 0.76724 0.012685 0.011760 0.006166
3.64175 9.10396 3.14709 -0.004215 -0.007429 -0.007865
4.58817 10.11732 3.28639 -0.001998 0.008440 0.002451
4.68348 10.82848 4.48439 0.002419 -0.000239 -0.005316
3.82703 10.50370 5.53477 -0.000346 0.012395 0.005831
2.88273 9.47776 5.40175 -0.006745 0.001909 0.003456
2.78981 8.77886 4.21239 -0.003711 0.002859 0.001087
4.48316 12.29699 7.06111 0.005893 0.000853 0.007247
5.87166 12.39548 7.09762 0.003435 0.007896 0.003925
6.45262 0.04815 7.68388 0.000617 -0.006098 0.005673
5.64106 1.05163 8.21481 0.002340 0.008196 -0.006295
4.24884 0.96040 8.13419 -0.007493 0.005811 0.009433
3.67482 13.31482 7.55371 0.000714 0.003706 0.005026
7.16112 2.06580 9.94716 0.005326 0.001609 0.006470
7.29381 3.44186 10.50006 -0.004961 -0.000379 -0.001243
6.36540 4.26404 9.85365 -0.002510 -0.006121 -0.004267
5.68875 3.46539 8.80973 0.007001 0.001175 -0.000574
6.18103 5.60418 10.17704 -0.002970 0.009926 0.004574
7.04281 6.08619 11.15375 -0.003761 -0.005352 -0.006991
7.99571 5.27338 11.77266 0.003591 0.001999 0.004289
8.14337 3.91988 11.49182 -0.006987 -0.001353 -0.003630
8.85452 6.12950 12.61930 0.004440 0.001636 0.001234
7.24920 7.48304 11.61695 0.004312 0.004943 -0.005689
9.29964 8.58343 12.59408 0.004721 0.017184 0.000175
10.26997 8.53282 0.06300 0.008375 0.004666 -0.004096
11.26550 9.50012 0.11116 -0.000041 -0.003438 -0.006694
11.27195 10.54135 12.72385 -0.004933 -0.011296 -0.000745
10.26808 10.63743 11.76067 -0.000041 -0.006509 -0.002718
9.28389 9.65700 11.68879 0.007596 -0.000061 -0.003744
12.61818 11.97823 0.45307 0.001051 0.000538 -0.003328
0.48314 12.10242 0.84377 -0.004258 0.006846 -0.002354
0.78926 12.50002 2.15099 -0.007290 0.000690 0.002020
13.22056 12.80490 3.03148 0.005055 -0.010612 -0.002085
11.89126 12.78802 2.58663 0.003782 0.006119 -0.005848
11.58467 12.36210 1.31029 0.003786 -0.003164 -0.007357
12.54310 12.32462 5.32026 0.001307 0.001583 -0.013350
12.59846 13.03347 6.60413 0.002206 -0.000761 0.002199
0.19282 0.47035 6.54689 -0.002118 -0.000190 -0.004606
0.68364 0.52266 5.12556 -0.004696 -0.004609 -0.004709
0.61525 1.15166 7.68496 -0.008661 -0.013648 0.006452
13.30898 0.95366 8.82971 0.001247 -0.002255 -0.010841
12.13662 0.20319 8.79853 -0.004987 -0.000950 0.006672
11.76850 12.89722 7.70556 0.009402 0.008329 0.002613
11.43655 0.31739 10.09071 0.001596 0.006174 -0.002344
0.03921 1.47779 10.24405 0.003732 0.010460 0.012212
11.90467 1.47597 12.25338 -0.000389 0.004277 -0.003602
10.55402 1.49661 12.64866 0.006137 -0.001911 0.005649
10.18831 1.94598 0.37893 0.000215 -0.005013 -0.001231
11.15998 2.40707 1.26900 -0.010379 -0.003571 0.004603
12.50621 2.36023 0.89862 0.000468 0.003947 0.009325
12.87971 1.88702 13.18202 -0.005073 -0.004699 0.003958
9.76230 3.39969 3.03300 0.005081 -0.000778 -0.010213
8.80046 4.03455 2.23944 -0.018304 0.016348 -0.014400
7.73375 4.70981 2.84108 0.007797 -0.002261 0.003560
7.61778 4.75417 4.22916 0.003516 -0.007149 -0.005236
8.57530 4.10215 5.01978 -0.004886 0.001607 0.000191
9.63540 3.42492 4.43005 0.009236 -0.001914 0.020355
5.38450 5.36848 5.40703 -0.002405 0.007331 0.002061
5.10784 6.50680 6.35733 0.001249 0.002272 0.006483
6.21590 7.36222 6.34929 0.011081 0.003559 0.000383
7.16441 6.87387 5.32612 -0.003077 0.014835 -0.003933
6.36133 8.44223 7.21669 -0.003416 -0.005559 -0.007465
5.29222 8.64744 8.07645 -0.004017 -0.000538 0.002922
4.14147 7.85717 8.04060 -0.008089 -0.006206 -0.005791
4.01744 6.75431 7.19223 -0.005789 0.006317 -0.002104
3.14143 8.47272 8.95982 -0.005526 -0.000183 0.002291
5.09164 9.74739 9.04887 0.005234 0.009893 0.002254
3.03261 10.76181 10.03778 0.007258 -0.014200 -0.001904
1.66819 10.91791 9.77036 -0.005703 -0.001504 -0.003356
1.00135 12.08614 10.13023 0.000944 -0.003305 -0.002436
1.70858 13.16131 10.67540 -0.004621 0.005756 0.002341
3.03910 12.96215 11.05750 0.001573 0.004305 0.003578
3.69416 11.76638 10.76530 0.012117 -0.004707 0.007057
1.52659 3.59667 10.05049 0.019369 -0.004813 0.019186
0.11688 3.05265 10.24271 -0.005373 0.001036 -0.009150
12.57955 3.59298 9.27410 0.009261 0.000580 0.003451
12.96532 4.29526 8.18287 0.009796 -0.002272 0.003329
0.90069 4.49849 7.87488 -0.013867 -0.006747 0.012499
1.87119 4.13665 8.74440 0.002294 -0.004386 -0.009643
11.08420 5.87452 7.98853 -0.014268 -0.001512 0.004930
10.87029 6.99608 7.06812 -0.002453 -0.006829 0.008335
11.50402 6.70221 5.85196 -0.004488 -0.005607 -0.001966
12.28325 5.45286 6.03729 0.007370 0.000764 -0.019595
11.37414 7.52132 4.73269 -0.002438 -0.013854 0.014918
10.62021 8.67051 4.94638 -0.004505 0.006330 -0.001268
10.10422 9.00906 6.19942 -0.000802 0.005517 -0.005261
10.18786 8.18017 7.30589 -0.000766 -0.004351 -0.009205
9.32827 10.25727 6.07314 -0.008104 0.000971 -0.001472
10.08511 9.65177 3.96595 -0.010593 0.001245 -0.002070
8.61164 11.68734 4.18661 0.001336 0.004520 -0.001808
7.82520 11.57951 3.03531 0.005979 -0.001154 0.011670
7.04693 12.65775 2.61222 -0.002400 0.001666 0.000334
7.05795 0.37775 3.35374 0.001947 -0.000916 0.009375
7.88670 0.49658 4.47570 0.004190 -0.006905 0.007318
8.66374 12.89960 4.88788 -0.002048 -0.000310 -0.006752
5.60369 1.73696 1.95782 0.004248 -0.004005 -0.001620
4.42466 2.47787 2.08394 0.013565 -0.009925 -0.005026
3.75498 2.87647 0.92976 -0.000510 0.004702 0.023596
4.24216 2.53254 13.20310 -0.010640 -0.006203 0.013527
5.41922 1.79104 13.10111 0.003944 -0.001710 0.006343
6.12011 1.40018 0.70405 -0.010595 0.004364 0.003521
12.08928 6.85457 11.03379 0.001129 -0.005377 -0.000952
3.38041 8.51658 1.87813 0.007559 0.000821 0.017097
6.20023 2.15943 8.90646 -0.001584 -0.001228 0.010170
8.43557 7.46852 12.39300 0.003830 0.015941 -0.001539
13.38716 13.01611 4.43167 0.008100 0.008839 0.010024
12.26269 1.05820 10.93655 0.007037 -0.003390 0.002192
6.69369 5.62700 4.89516 0.006592 -0.013604 -0.007800
3.73839 9.64295 9.49466 -0.005992 0.003865 0.004255
12.04149 5.03130 7.38879 -0.000772 -0.003365 0.015907
9.29754 10.56517 4.70950 -0.005092 0.004288 0.002475
3.80038 11.12499 6.75860 0.005903 -0.010382 -0.028304
12.20945 4.84330 12.19962 -0.001663 0.001515 0.005408
12.55359 8.95325 10.14677 0.001341 -0.004411 0.000160
3.06770 6.27664 2.51248 -0.004228 0.003806 0.004227
3.33944 10.49458 0.61145 -0.001999 -0.000534 -0.000933
12.30579 11.48004 12.73211 0.009075 0.012021 0.025610
7.70693 1.04234 10.32138 0.000696 -0.001076 0.006973
4.85595 3.84423 7.99708 0.004043 0.000597 0.000422
9.76704 5.76905 13.34554 0.002325 -0.001319 0.000736
6.55656 8.45966 11.37301 0.005693 0.010352 0.003589
10.91267 2.79226 2.57962 -0.008276 -0.004147 -0.027794
11.92456 11.29851 5.07145 -0.001178 -0.004251 0.001879
1.52544 1.24960 4.63048 0.001045 -0.004013 0.004440
10.32298 13.33201 10.33862 -0.003152 -0.001447 -0.006991
2.32297 3.64223 10.99516 -0.012676 0.000309 -0.020280
1.21103 0.97820 10.89218 -0.010923 0.002951 -0.005523
4.68665 4.41843 5.11979 0.000589 -0.004667 -0.009886
8.16859 7.42917 4.90120 -0.005345 -0.003799 0.000354
2.00764 8.06348 9.18257 0.002660 0.001873 0.003453
5.89736 10.59794 9.37809 -0.005296 -0.008509 0.002459
6.25068 1.46261 3.15094 -0.006341 0.002965 -0.031975
10.54166 5.67536 9.07437 0.001971 0.004334 -0.004049
13.01662 4.87813 5.25222 0.006028 -0.008840 -0.008976
8.77776 10.87916 6.97886 0.001747 -0.003657 -0.004803
10.22356 9.66754 2.75761 0.007303 -0.006078 0.006505
1.37179 9.89616 11.98405 0.000206 0.001874 0.000045
1.03991 5.27688 0.52878 -0.002505 -0.003748 0.002189
5.22709 10.37966 2.44549 -0.005659 -0.005812 0.009194
5.40424 11.63882 4.57846 -0.003576 0.000078 0.006435
2.20246 9.27067 6.22884 0.007342 -0.000061 -0.010162
2.03731 7.99892 4.09829 0.002668 0.001951 -0.005613
6.51460 11.59064 6.74865 -0.000766 0.001796 0.001962
7.53625 0.10173 7.77995 -0.005737 0.005701 -0.001750
3.62547 1.73852 8.56947 0.007344 -0.001666 -0.003164
2.59761 13.17012 7.54403 0.001726 0.003139 0.002163
5.44498 6.23065 9.67560 0.001415 0.000997 -0.001073
8.90080 3.30453 11.97703 -0.000174 0.004761 0.004333
10.26308 7.73357 0.79668 0.000571 0.012280 -0.006508
12.01555 9.46030 0.89969 -0.004204 0.003182 -0.002795
10.24938 11.47759 11.06925 -0.000261 -0.006147 0.000931
8.50661 9.73906 10.92950 0.011431 -0.001605 0.007743
1.28716 11.83819 0.15731 0.003080 -0.002250 -0.008268
1.82852 12.52893 2.47984 -0.001632 -0.000045 0.009483
11.08789 13.08608 3.25994 0.001068 -0.004454 -0.001565
10.54820 12.30000 0.98142 0.004963 0.000343 -0.005138
1.48782 1.80168 7.65991 0.008154 0.006877 -0.001933
10.89945 12.23706 7.73067 -0.001234 0.007207 0.002747
9.78539 1.12903 11.97081 0.006234 -0.000974 0.004130
9.13858 1.91417 0.66923 0.000918 -0.004322 0.006486
13.26599 2.67206 1.61748 -0.008084 -0.001959 -0.003898
0.46829 1.83914 12.93370 -0.004894 -0.004324 -0.007539
8.91903 4.07129 1.15951 -0.001446 -0.001833 0.018185
7.00576 5.23706 2.22202 0.008771 -0.006200 0.007163
8.49623 4.15094 6.10880 -0.001164 -0.000161 -0.019842
10.39679 2.92937 5.03486 -0.009724 0.003292 -0.002877
7.23494 9.09342 7.22597 -0.000047 0.001776 -0.001528
3.12477 6.13320 7.17934 -0.006845 -0.004614 -0.005958
1.09118 10.11930 9.31122 0.002353 -0.003524 0.001257
13.40223 12.11364 9.97272 -0.005313 -0.000284 -0.002161
3.57054 0.29186 11.57302 -0.001618 -0.001931 0.003012
4.73533 11.64565 11.05204 -0.005186 -0.004198 0.000895
13.28581 3.36013 11.25963 -0.002274 0.001594 -0.005869
11.52565 3.44149 9.50253 -0.007097 0.005939 -0.005072
1.16035 4.97347 6.92937 0.004834 0.005146 -0.023311
2.92355 4.33519 8.54175 -0.008425 -0.006006 -0.003087
11.80003 7.26358 3.76263 -0.002290 -0.000785 -0.006013
9.74125 8.43262 8.26784 0.002350 -0.006145 0.007243
7.79801 10.63797 2.48681 -0.003031 0.015167 -0.001197
6.39830 12.54445 1.74495 0.001773 0.005401 0.002164
7.87632 1.43483 5.02694 0.001158 -0.004604 -0.003047
9.28455 12.98955 5.77716 -0.002404 0.000657 -0.009333
4.06622 2.74452 3.07947 0.003993 -0.000098 -0.004958
2.84304 3.46864 1.02559 0.005389 -0.003707 -0.003683
5.80952 1.49707 12.12595 -0.005902 0.003635 0.015037
7.05172 0.84440 0.60771 0.003439 -0.004864 0.005179
11.31447 6.59384 10.41458 -0.000239 0.002345 0.005117
3.70061 2.84507 12.31258 0.000601 -0.004375 0.002346
-----------------------------------------------------------------------------------
total drift: 0.003462 0.007134 0.030107
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6425814901 eV
energy without entropy= -1428.6898179880 energy(sigma->0) = -1428.65832699
d Force = 0.1257823E-04[ 0.154E-04, 0.977E-05] d Energy = 0.1997562E-04-0.740E-05
d Force = 0.1433650E-01[ 0.143E-01, 0.143E-01] d Ewald = 0.1433714E-01-0.638E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1368792E-04 (-0.1148159E-02)
number of electron 692.0000015 magnetization
augmentation part 29.5096163 magnetization
free energy = -0.142864258968E+04 energy without entropy= -0.142868979890E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1692988E-04 (-0.2340538E-04)
number of electron 692.0000015 magnetization
augmentation part 29.5095846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
free energy = -0.142864260661E+04 energy without entropy= -0.142868980192E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 127( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.1617307E-05 (-0.5969919E-06)
number of electron 692.0000015 magnetization
augmentation part 29.5095846 magnetization
free energy = -0.142864260500E+04 energy without entropy= -0.142868979612E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1534 2 -55.2521 3 -55.2693 4 -57.1736 5 -55.1175
6 -55.3234 7 -55.3365 8 -55.2216 9 -57.2616 10 -57.2852
11 -55.3809 12 -54.4608 13 -54.3423 14 -55.8914 15 -54.3944
16 -54.5116 17 -55.6910 18 -54.2703 19 -54.3713 20 -55.4071
21 -54.4260 22 -54.2617 23 -57.4246 24 -55.5333 25 -55.5277
26 -57.4659 27 -55.4302 28 -55.5360 29 -55.5062 30 -55.3541
31 -57.4018 32 -57.4423 33 -55.3170 34 -54.1299 35 -54.0793
36 -55.4444 37 -53.8947 38 -54.1535 39 -55.5837 40 -54.1500
41 -54.3229 42 -55.2684 43 -54.2812 44 -54.1396 45 -57.3229
46 -55.3504 47 -55.4270 48 -57.3092 49 -55.2929 50 -55.5002
51 -55.2746 52 -55.2198 53 -56.9595 54 -57.5128 55 -55.3793
56 -54.2079 57 -54.2988 58 -55.7075 59 -54.1806 60 -54.2798
61 -55.9831 62 -54.3967 63 -54.5670 64 -55.4092 65 -54.6689
66 -54.5096 67 -57.2294 68 -55.3967 69 -55.3938 70 -57.2847
71 -55.2401 72 -55.3394 73 -55.3881 74 -55.3172 75 -57.3272
76 -57.1691 77 -55.3176 78 -54.1841 79 -54.2382 80 -55.7594
81 -54.1470 82 -54.1955 83 -56.4717 84 -55.0612 85 -55.0480
86 -56.0697 87 -55.2000 88 -54.6420 89 -57.8939 90 -55.6207
91 -55.6237 92 -57.7365 93 -55.4306 94 -55.4609 95 -55.4391
96 -55.4192 97 -57.3600 98 -57.3091 99 -55.4504 100 -54.5480
101 -54.4341 102 -55.8739 103 -54.3174 104 -54.5251 105 -55.4663
106 -53.7938 107 -53.8579 108 -53.6461 109 -53.9768 110 -54.0532
111 -70.2722 112 -70.6436 113 -70.9026 114 -70.8718 115 -70.7007
116 -70.5794 117 -70.6055 118 -70.6978 119 -71.2144 120 -70.8087
121 -77.2823 122 -75.8423 123 -75.8186 124 -75.9635 125 -76.0189
126 -76.8752 127 -76.1002 128 -76.1847 129 -76.1389 130 -76.1465
131 -77.2987 132 -76.1006 133 -75.9449 134 -75.5391 135 -75.7689
136 -77.1973 137 -75.8614 138 -76.0193 139 -76.0105 140 -75.8776
141 -77.1394 142 -76.7127 143 -76.4597 144 -76.0750 145 -75.9999
146 -37.9687 147 -38.1365 148 -37.6393 149 -37.6477 150 -37.7727
151 -37.7883 152 -37.4828 153 -37.5245 154 -37.7662 155 -37.6673
156 -38.4073 157 -38.2195 158 -37.2790 159 -37.4103 160 -36.9850
161 -37.2934 162 -37.3397 163 -37.4363 164 -37.5811 165 -37.4494
166 -38.3088 167 -38.1354 168 -37.2377 169 -37.7247 170 -37.4125
171 -37.4449 172 -37.6337 173 -37.7261 174 -38.0298 175 -37.8562
176 -38.1863 177 -38.2670 178 -37.2794 179 -37.6889 180 -37.3837
181 -37.2048 182 -37.9019 183 -38.1232 184 -38.2050 185 -37.7565
186 -38.3446 187 -38.3772 188 -37.7040 189 -37.7484 190 -37.6006
191 -37.8161 192 -36.8828 193 -37.0533 194 -37.3151 195 -37.5767
196 -39.8382 197 -36.7954
E-fermi : -0.3946 XC(G=0): -7.3458 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0059 2.00000
2 -22.6829 2.00000
3 -22.6779 2.00000
4 -22.6223 2.00000
5 -22.6029 2.00000
6 -22.5705 2.00000
7 -22.5564 2.00000
8 -22.5415 2.00000
9 -22.4794 2.00000
10 -22.4489 2.00000
11 -22.4161 2.00000
12 -22.3983 2.00000
13 -22.3467 2.00000
14 -22.2929 2.00000
15 -22.2264 2.00000
16 -22.0980 2.00000
17 -22.0793 2.00000
18 -21.9855 2.00000
19 -21.9347 2.00000
20 -21.9108 2.00000
21 -21.8749 2.00000
22 -21.8643 2.00000
23 -21.8016 2.00000
24 -21.7410 2.00000
25 -21.5014 2.00000
26 -20.2964 2.00000
27 -19.9504 2.00000
28 -19.8860 2.00000
29 -19.8814 2.00000
30 -19.7768 2.00000
31 -19.7514 2.00000
32 -19.7369 2.00000
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34 -19.6519 2.00000
35 -19.3857 2.00000
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51 -16.0281 2.00000
52 -15.9560 2.00000
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57 -15.2878 2.00000
58 -15.2502 2.00000
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60 -15.0204 2.00000
61 -15.0009 2.00000
62 -14.7870 2.00000
63 -14.7558 2.00000
64 -14.7255 2.00000
65 -14.4263 2.00000
66 -14.3370 2.00000
67 -14.2864 2.00000
68 -14.2343 2.00000
69 -14.1971 2.00000
70 -14.1800 2.00000
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72 -14.0251 2.00000
73 -13.9912 2.00000
74 -13.9759 2.00000
75 -13.9284 2.00000
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78 -13.6388 2.00000
79 -13.4931 2.00000
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83 -12.8962 2.00000
84 -12.7846 2.00000
85 -12.6635 2.00000
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88 -12.5091 2.00000
89 -12.4506 2.00000
90 -12.2901 2.00000
91 -12.1797 2.00000
92 -12.0100 2.00000
93 -11.9661 2.00000
94 -11.7545 2.00000
95 -11.7049 2.00000
96 -11.6237 2.00000
97 -11.4723 2.00000
98 -11.4562 2.00000
99 -11.3253 2.00000
100 -11.2064 2.00000
101 -11.1696 2.00000
102 -11.0718 2.00000
103 -11.0451 2.00000
104 -10.9962 2.00000
105 -10.9878 2.00000
106 -10.8974 2.00000
107 -10.8319 2.00000
108 -10.6964 2.00000
109 -10.6601 2.00000
110 -10.5737 2.00000
111 -10.5512 2.00000
112 -10.5304 2.00000
113 -10.4233 2.00000
114 -10.3811 2.00000
115 -10.3449 2.00000
116 -10.2732 2.00000
117 -10.2666 2.00000
118 -10.2083 2.00000
119 -10.1812 2.00000
120 -10.1153 2.00000
121 -10.0535 2.00000
122 -10.0062 2.00000
123 -9.9186 2.00000
124 -9.7988 2.00000
125 -9.7125 2.00000
126 -9.5784 2.00000
127 -9.4762 2.00000
128 -9.4160 2.00000
129 -9.3286 2.00000
130 -9.2176 2.00000
131 -9.1764 2.00000
132 -9.1166 2.00000
133 -9.1059 2.00000
134 -9.0457 2.00000
135 -8.9508 2.00000
136 -8.8609 2.00000
137 -8.8161 2.00000
138 -8.7985 2.00000
139 -8.7853 2.00000
140 -8.7134 2.00000
141 -8.7051 2.00000
142 -8.4675 2.00000
143 -8.4009 2.00000
144 -8.3573 2.00000
145 -8.2842 2.00000
146 -8.1473 2.00000
147 -8.1112 2.00000
148 -8.0747 2.00000
149 -8.0177 2.00000
150 -7.9044 2.00000
151 -7.8713 2.00000
152 -7.8515 2.00000
153 -7.8041 2.00000
154 -7.7792 2.00000
155 -7.7154 2.00000
156 -7.6755 2.00000
157 -7.6286 2.00000
158 -7.5760 2.00000
159 -7.5338 2.00000
160 -7.4286 2.00000
161 -7.3969 2.00000
162 -7.3443 2.00000
163 -7.3020 2.00000
164 -7.2163 2.00000
165 -7.1911 2.00000
166 -7.1561 2.00000
167 -7.1463 2.00000
168 -7.1243 2.00000
169 -7.1179 2.00000
170 -7.1069 2.00000
171 -7.0527 2.00000
172 -7.0295 2.00000
173 -7.0173 2.00000
174 -7.0013 2.00000
175 -6.9644 2.00000
176 -6.9357 2.00000
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178 -6.8930 2.00000
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180 -6.8258 2.00000
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185 -6.6917 2.00000
186 -6.6816 2.00000
187 -6.6637 2.00000
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198 -6.3622 2.00000
199 -6.3384 2.00000
200 -6.2962 2.00000
201 -6.2735 2.00000
202 -6.2253 2.00000
203 -6.1918 2.00000
204 -6.1763 2.00000
205 -6.1451 2.00000
206 -6.1220 2.00000
207 -6.1095 2.00000
208 -6.1065 2.00000
209 -6.0550 2.00000
210 -6.0218 2.00000
211 -6.0043 2.00000
212 -5.9962 2.00000
213 -5.9549 2.00000
214 -5.9429 2.00000
215 -5.9203 2.00000
216 -5.9109 2.00000
217 -5.8911 2.00000
218 -5.8683 2.00000
219 -5.8543 2.00000
220 -5.8297 2.00000
221 -5.7991 2.00000
222 -5.7715 2.00000
223 -5.7520 2.00000
224 -5.7113 2.00000
225 -5.6850 2.00000
226 -5.6806 2.00000
227 -5.6395 2.00000
228 -5.6221 2.00000
229 -5.5800 2.00000
230 -5.5477 2.00000
231 -5.5340 2.00000
232 -5.5158 2.00000
233 -5.5099 2.00000
234 -5.4593 2.00000
235 -5.4513 2.00000
236 -5.4012 2.00000
237 -5.3803 2.00000
238 -5.3597 2.00000
239 -5.3278 2.00000
240 -5.3065 2.00000
241 -5.2856 2.00000
242 -5.2600 2.00000
243 -5.2366 2.00000
244 -5.1984 2.00000
245 -5.1853 2.00000
246 -5.1693 2.00000
247 -5.1209 2.00000
248 -5.1078 2.00000
249 -5.0909 2.00000
250 -5.0844 2.00000
251 -5.0577 2.00000
252 -5.0108 2.00000
253 -4.9795 2.00000
254 -4.9603 2.00000
255 -4.9447 2.00000
256 -4.9171 2.00000
257 -4.8539 2.00000
258 -4.8405 2.00000
259 -4.8174 2.00000
260 -4.7871 2.00000
261 -4.7701 2.00000
262 -4.7393 2.00000
263 -4.6965 2.00000
264 -4.6490 2.00000
265 -4.6308 2.00000
266 -4.5639 2.00000
267 -4.4912 2.00000
268 -4.3952 2.00000
269 -4.3382 2.00000
270 -4.3200 2.00000
271 -4.3028 2.00000
272 -4.1549 2.00000
273 -4.1353 2.00000
274 -4.1130 2.00000
275 -4.0766 2.00000
276 -3.9947 2.00000
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278 -3.8619 2.00000
279 -3.8076 2.00000
280 -3.7010 2.00000
281 -3.6014 2.00000
282 -3.5605 2.00000
283 -3.4624 2.00000
284 -3.4530 2.00000
285 -3.4132 2.00000
286 -3.4046 2.00000
287 -3.2641 2.00000
288 -3.1445 2.00000
289 -3.0501 2.00000
290 -2.9833 2.00000
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297 -2.7825 2.00000
298 -2.7542 2.00000
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300 -2.6869 2.00000
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304 -2.5698 2.00000
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306 -2.4943 2.00000
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310 -2.3741 2.00000
311 -2.3581 2.00000
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315 -2.2419 2.00000
316 -2.2246 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.036 -0.308 -0.106 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3849.22682 97.66754 -2797.89131 -138.96103 2264.74630 1187.07887
Hartree 6006.99450 9684.88713 6617.70444 -284.89412 1159.58020 246.52678
E(xc) -2772.83543 -2774.55999 -2771.76292 1.09753 5.77915 5.02691
Local -10793.85951-18506.74266-12500.40610 452.90466 -3352.93166 -1350.96452
n-local -1259.45657 -1258.74544 -1258.45914 -8.34886 0.27447 -5.36609
augment 137.09748 139.35483 140.83305 -0.39501 2.27415 0.15887
Kinetic 11615.28810 11706.55679 11655.28356 -19.53672 -80.98531 -77.94264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1838702 -15.7674150 -18.8840439 1.8664574 -1.2627021 4.5181796
in kB -13.1636001 -10.2832580 -12.3158740 1.2172739 -0.8235143 2.9466851
external PRESSURE = -11.9209107 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.115E+02 0.403E+01 0.592E+02 0.382E-12 0.132E-11 0.952E-12 -.115E+02 -.401E+01 -.592E+02 -.207E-02 -.941E-02 -.292E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62576 5.96923 11.95813 0.004659 -0.008541 0.006349
0.31043 6.67787 12.56582 -0.003654 0.002510 -0.009183
0.40228 7.94678 11.97503 -0.002071 0.000000 -0.003600
12.79829 8.05219 10.93673 -0.002501 0.000785 -0.003349
1.32445 8.89425 12.40540 0.007916 -0.011840 0.007726
2.12743 8.49014 13.46630 -0.011364 0.002485 -0.007614
2.04315 7.21506 0.50561 -0.008166 -0.010794 0.000340
1.14009 6.25671 0.06142 0.000681 0.009336 0.001383
2.87851 7.19796 1.73284 0.010494 -0.000413 0.007567
3.01829 9.32703 0.76727 0.013282 0.013702 0.006037
3.64175 9.10408 3.14718 -0.005692 -0.009464 -0.009972
4.58818 10.11737 3.28643 -0.000267 0.010669 0.003380
4.68347 10.82853 4.48448 0.004690 0.000640 -0.008405
3.82700 10.50376 5.53477 0.000776 0.015563 0.010085
2.88269 9.47794 5.40179 -0.010303 -0.001497 0.003618
2.78974 8.77903 4.21242 -0.004990 0.002654 0.002401
4.48320 12.29705 7.06119 0.004723 0.000984 0.007336
5.87170 12.39553 7.09767 0.003699 0.009284 0.005295
6.45265 0.04824 7.68396 0.001647 -0.008256 0.004798
5.64114 1.05170 8.21493 0.000871 0.007293 -0.007191
4.24892 0.96051 8.13429 -0.008366 0.004247 0.009004
3.67485 13.31491 7.55379 0.002044 0.004115 0.005566
7.16107 2.06580 9.94733 0.004867 0.004814 0.006801
7.29378 3.44193 10.50019 -0.004929 -0.000810 -0.001719
6.36548 4.26413 9.85365 -0.002276 -0.006404 -0.004329
5.68890 3.46541 8.80970 0.007373 0.002525 0.000718
6.18119 5.60432 10.17696 -0.003602 0.008844 0.003665
7.04292 6.08632 11.15369 -0.004534 -0.003223 -0.007708
7.99575 5.27351 11.77271 0.003295 0.001140 0.003933
8.14332 3.91998 11.49194 -0.005888 -0.001672 -0.003046
8.85455 6.12964 12.61931 0.005766 0.000951 0.002129
7.24933 7.48321 11.61685 0.004494 0.003986 -0.005877
9.29980 8.58353 12.59400 0.004981 0.016962 0.000465
10.27008 8.53299 0.06303 0.005715 0.002438 -0.004787
11.26558 9.50023 0.11119 0.001351 -0.001737 -0.007308
11.27219 10.54143 12.72375 -0.006086 -0.012938 0.000196
10.26836 10.63745 11.76052 0.000469 -0.006125 -0.003619
9.28417 9.65705 11.68864 0.005730 -0.001115 -0.004674
12.61836 11.97830 0.45304 0.000104 -0.001041 -0.006105
0.48332 12.10240 0.84376 -0.003791 0.008520 0.001070
0.78939 12.50003 2.15107 -0.008984 -0.000676 -0.002813
13.22060 12.80492 3.03148 0.008425 -0.011040 -0.003353
11.89139 12.78807 2.58661 -0.000199 0.004873 -0.010857
11.58481 12.36216 1.31018 0.005237 -0.002446 -0.004761
12.54311 12.32460 5.32018 0.001483 0.002815 -0.013589
12.59843 13.03341 6.60405 0.002291 0.000479 0.004416
0.19282 0.47027 6.54691 -0.000757 0.000438 -0.005483
0.68371 0.52258 5.12559 -0.005088 -0.004762 -0.005870
0.61529 1.15162 7.68496 -0.012452 -0.016806 0.006634
13.30896 0.95360 8.82970 0.002279 -0.001522 -0.011169
12.13659 0.20318 8.79853 -0.005390 -0.001905 0.003934
11.76845 12.89724 7.70548 0.010171 0.009015 0.003860
11.43648 0.31747 10.09070 0.003002 0.006103 -0.003814
0.03915 1.47771 10.24400 0.004807 0.012614 0.014666
11.90458 1.47593 12.25333 0.000997 0.005487 -0.001947
10.55394 1.49658 12.64859 0.005537 -0.001674 0.006344
10.18825 1.94599 0.37887 0.002177 -0.004668 -0.000314
11.15999 2.40708 1.26891 -0.013488 -0.003122 0.007428
12.50617 2.36022 0.89856 0.002167 0.004428 0.010760
12.87966 1.88696 13.18197 -0.005847 -0.004792 0.003796
9.76222 3.39973 3.03293 0.007313 -0.001924 -0.009900
8.80040 4.03452 2.23935 -0.019660 0.017330 -0.016293
7.73365 4.70978 2.84097 0.008728 -0.002755 0.004512
7.61769 4.75420 4.22906 0.003128 -0.008419 -0.005736
8.57521 4.10220 5.01972 -0.005133 0.001859 -0.000081
9.63531 3.42500 4.42996 0.010129 -0.002474 0.022410
5.38439 5.36844 5.40688 -0.002744 0.009516 0.003439
5.10773 6.50678 6.35720 -0.000899 0.001901 0.007528
6.21575 7.36220 6.34919 0.011383 0.003728 -0.000151
7.16429 6.87377 5.32598 -0.003685 0.017995 -0.001531
6.36118 8.44222 7.21660 -0.004625 -0.006990 -0.008384
5.29207 8.64742 8.07641 -0.002117 -0.001422 0.000787
4.14135 7.85716 8.04054 -0.009325 -0.007973 -0.006476
4.01730 6.75428 7.19213 -0.004564 0.007527 -0.002051
3.14132 8.47269 8.95981 -0.006081 -0.002564 0.001071
5.09149 9.74730 9.04879 0.009605 0.015873 0.005202
3.03250 10.76169 10.03774 0.008452 -0.013568 -0.001307
1.66813 10.91783 9.77034 -0.007269 -0.002339 -0.003888
1.00128 12.08602 10.13021 0.000309 -0.001556 -0.001948
1.70848 13.16122 10.67541 -0.004599 0.006155 0.002952
3.03898 12.96203 11.05750 0.003294 0.005666 0.004595
3.69403 11.76624 10.76526 0.014111 -0.003659 0.008369
1.52665 3.59654 10.05023 0.024875 -0.005795 0.030330
0.11694 3.05262 10.24279 -0.005844 0.000846 -0.017326
12.57955 3.59296 9.27410 0.011802 0.001008 0.004183
12.96532 4.29524 8.18282 0.009561 -0.004430 0.005846
0.90066 4.49835 7.87475 -0.013392 -0.007603 0.013860
1.87122 4.13643 8.74419 -0.000693 -0.004376 -0.010734
11.08422 5.87446 7.98855 -0.016923 -0.000218 0.007776
10.87026 6.99601 7.06814 -0.004054 -0.004766 0.009209
11.50393 6.70214 5.85200 -0.003807 -0.005755 -0.003113
12.28317 5.45277 6.03737 0.009967 -0.000143 -0.025200
11.37404 7.52127 4.73270 -0.002449 -0.015093 0.017106
10.62015 8.67045 4.94641 -0.004568 0.006724 -0.000981
10.10419 9.00900 6.19944 -0.002121 0.006671 -0.003681
10.18778 8.18017 7.30591 0.001244 -0.007721 -0.008601
9.32824 10.25724 6.07325 -0.007436 0.000702 -0.005031
10.08507 9.65172 3.96606 -0.010971 0.002138 -0.004769
8.61161 11.68733 4.18668 0.001280 0.004547 -0.002557
7.82518 11.57954 3.03533 0.008387 -0.003296 0.014115
7.04699 12.65776 2.61223 -0.003692 0.005029 0.000760
7.05801 0.37781 3.35375 0.004118 -0.003386 0.011096
7.88676 0.49659 4.47573 0.004339 -0.006974 0.007055
8.66376 12.89958 4.88796 -0.001762 -0.000342 -0.006792
5.60378 1.73699 1.95781 0.003085 -0.003068 0.002722
4.42474 2.47793 2.08412 0.016137 -0.011539 -0.008299
3.75501 2.87642 0.92989 -0.002787 0.006680 0.025573
4.24204 2.53244 13.20317 -0.010984 -0.006140 0.017654
5.41902 1.79096 13.10113 0.006148 -0.004195 0.004804
6.12007 1.40014 0.70405 -0.012165 0.004850 0.003371
12.08934 6.85442 11.03389 0.001630 -0.002081 -0.002377
3.38046 8.51663 1.87819 0.007363 0.000744 0.017760
6.20031 2.15945 8.90654 -0.001379 0.000110 0.010449
8.43568 7.46862 12.39293 0.004562 0.017841 -0.001522
13.38720 13.01606 4.43158 0.008572 0.010103 0.015139
12.26260 1.05824 10.93653 0.007687 -0.004196 0.000361
6.69354 5.62696 4.89506 0.008394 -0.013663 -0.009258
3.73828 9.64286 9.49461 -0.005441 0.005071 0.004825
12.04150 5.03128 7.38880 -0.001198 -0.003745 0.016223
9.29752 10.56515 4.70956 -0.005169 0.003651 0.003839
3.80038 11.12503 6.75870 0.006452 -0.010425 -0.029874
12.20952 4.84322 12.19976 -0.000954 0.002692 0.005442
12.55362 8.95317 10.14678 0.001606 -0.007547 0.002342
3.06763 6.27674 2.51268 -0.004800 0.005663 0.002951
3.33953 10.49459 0.61145 -0.002369 -0.002367 -0.000873
12.30600 11.48004 12.73198 0.010073 0.013315 0.029222
7.70677 1.04238 10.32168 0.001757 -0.003292 0.007973
4.85619 3.84432 7.99700 0.003442 0.000517 -0.000680
9.76702 5.76917 13.34561 0.002430 -0.001024 0.000864
6.55676 8.45986 11.37287 0.006150 0.010157 0.003449
10.91268 2.79230 2.57967 -0.009104 -0.004546 -0.031871
11.92453 11.29854 5.07138 -0.002070 -0.005900 0.001077
1.52551 1.24954 4.63053 0.001330 -0.004397 0.004916
10.32291 13.33216 10.33854 -0.005471 -0.002038 -0.006432
2.32319 3.64203 10.99498 -0.018093 0.000059 -0.028553
1.21095 0.97815 10.89224 -0.011271 0.000876 -0.006309
4.68652 4.41845 5.11963 -0.000645 -0.006038 -0.010803
8.16849 7.42911 4.90115 -0.005111 -0.004324 -0.000427
2.00755 8.06341 9.18257 0.003279 0.002023 0.003213
5.89724 10.59794 9.37804 -0.009684 -0.012776 0.000583
6.25088 1.46270 3.15104 -0.008473 0.004604 -0.036267
10.54164 5.67536 9.07443 0.003951 0.004202 -0.006986
13.01652 4.87800 5.25218 0.002873 -0.006905 -0.005242
8.77776 10.87916 6.97892 0.001042 -0.003112 -0.002838
10.22352 9.66748 2.75770 0.007186 -0.006125 0.006799
1.37183 9.89607 11.98405 0.000399 0.003173 -0.000431
1.03989 5.27693 0.52895 -0.002589 -0.005059 0.002851
5.22714 10.37969 2.44549 -0.006409 -0.006129 0.010427
5.40428 11.63887 4.57854 -0.004445 -0.000874 0.006513
2.20239 9.27086 6.22896 0.008627 0.000414 -0.011905
2.03719 7.99907 4.09836 0.003609 0.002914 -0.005716
6.51464 11.59069 6.74872 -0.000651 0.001825 0.001953
7.53629 0.10181 7.78003 -0.005974 0.005643 -0.001812
3.62554 1.73863 8.56956 0.007576 -0.001699 -0.003054
2.59763 13.17018 7.54410 0.002205 0.003433 0.002263
5.44519 6.23079 9.67542 0.001742 0.000992 -0.000927
8.90068 3.30458 11.97724 -0.000703 0.005294 0.004053
10.26305 7.73374 0.79673 0.000960 0.012870 -0.006627
12.01556 9.46042 0.89976 -0.003745 0.003343 -0.002386
10.24968 11.47758 11.06905 -0.000069 -0.006457 0.001049
8.50689 9.73909 10.92930 0.012463 -0.001666 0.008444
1.28728 11.83816 0.15726 0.003710 -0.002307 -0.008017
1.82862 12.52890 2.47992 -0.000649 0.000049 0.010134
11.08795 13.08612 3.25984 0.000948 -0.004271 -0.001056
10.54839 12.30007 0.98124 0.004308 0.000413 -0.005155
1.48783 1.80156 7.65994 0.010194 0.008301 -0.002109
10.89939 12.23713 7.73060 -0.001826 0.006835 0.002666
9.78530 1.12902 11.97073 0.006419 -0.000856 0.004415
9.13856 1.91420 0.66924 0.000251 -0.004403 0.006411
13.26592 2.67204 1.61754 -0.008904 -0.002545 -0.005487
0.46823 1.83907 12.93368 -0.004497 -0.004455 -0.007867
8.91896 4.07128 1.15937 -0.001510 -0.002011 0.019869
7.00566 5.23699 2.22190 0.008293 -0.005977 0.006689
8.49612 4.15101 6.10875 -0.001092 -0.000209 -0.020429
10.39675 2.92949 5.03483 -0.010744 0.003886 -0.003921
7.23481 9.09335 7.22584 0.000654 0.002528 -0.001402
3.12464 6.13317 7.17922 -0.006839 -0.004561 -0.005902
1.09110 10.11923 9.31122 0.002187 -0.003750 0.001031
13.40218 12.11360 9.97271 -0.005678 -0.000781 -0.002370
3.57045 0.29181 11.57303 -0.002577 -0.003816 0.002068
4.73523 11.64555 11.05204 -0.006476 -0.004320 0.000424
13.28596 3.36011 11.25959 -0.002906 0.002470 -0.002321
11.52568 3.44154 9.50262 -0.007854 0.005884 -0.005083
1.16028 4.97326 6.92926 0.005346 0.005965 -0.024918
2.92350 4.33491 8.54148 -0.005985 -0.005681 -0.003584
11.79991 7.26350 3.76269 -0.001685 -0.001145 -0.007724
9.74125 8.43260 8.26792 0.002293 -0.006011 0.006772
7.79801 10.63797 2.48686 -0.003130 0.015561 -0.001192
6.39837 12.54445 1.74498 0.001383 0.005411 0.001437
7.87642 1.43484 5.02697 0.001101 -0.005004 -0.003383
9.28463 12.98955 5.77724 -0.003223 0.000428 -0.010323
4.06645 2.74464 3.07967 0.003856 0.000008 -0.004886
2.84306 3.46871 1.02583 0.007576 -0.005340 -0.004249
5.80927 1.49693 12.12589 -0.006891 0.004153 0.017479
7.05163 0.84434 0.60765 0.004120 -0.005283 0.005025
11.31457 6.59374 10.41465 -0.001271 0.001522 0.004617
3.70042 2.84490 12.31279 -0.001011 -0.003510 -0.000205
-----------------------------------------------------------------------------------
total drift: -0.000902 0.011175 0.029875
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6426049955 eV
energy without entropy= -1428.6897961191 energy(sigma->0) = -1428.65833537
d Force = 0.2232854E-04[ 0.139E-04, 0.308E-04] d Energy = 0.2350548E-04-0.118E-05
d Force = 0.2868617E-01[ 0.287E-01, 0.287E-01] d Ewald = 0.2868647E-01-0.294E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1577943E-03 (-0.2098921E-01)
number of electron 692.0000015 magnetization
augmentation part 29.5103428 magnetization
free energy = -0.142864276441E+04 energy without entropy= -0.142868999807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3451215E-03 (-0.4333456E-03)
number of electron 692.0000015 magnetization
augmentation part 29.5106927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9801
0.9801
free energy = -0.142864310953E+04 energy without entropy= -0.142869035934E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2534667E-04 (-0.1054566E-04)
number of electron 692.0000015 magnetization
augmentation part 29.5105912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
0.9739 2.0207
free energy = -0.142864308418E+04 energy without entropy= -0.142869035427E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 128( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1618755E-06 (-0.5073792E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5105912 magnetization
free energy = -0.142864308402E+04 energy without entropy= -0.142869030385E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1532 2 -55.2517 3 -55.2693 4 -57.1745 5 -55.1173
6 -55.3233 7 -55.3364 8 -55.2212 9 -57.2615 10 -57.2860
11 -55.3799 12 -54.4600 13 -54.3412 14 -55.8908 15 -54.3932
16 -54.5110 17 -55.6921 18 -54.2713 19 -54.3718 20 -55.4078
21 -54.4265 22 -54.2630 23 -57.4249 24 -55.5331 25 -55.5277
26 -57.4659 27 -55.4303 28 -55.5364 29 -55.5065 30 -55.3542
31 -57.4019 32 -57.4422 33 -55.3171 34 -54.1298 35 -54.0793
36 -55.4453 37 -53.8949 38 -54.1532 39 -55.5835 40 -54.1500
41 -54.3227 42 -55.2687 43 -54.2818 44 -54.1398 45 -57.3235
46 -55.3498 47 -55.4264 48 -57.3091 49 -55.2924 50 -55.4994
51 -55.2741 52 -55.2194 53 -56.9594 54 -57.5126 55 -55.3796
56 -54.2079 57 -54.2988 58 -55.7077 59 -54.1807 60 -54.2801
61 -55.9840 62 -54.3963 63 -54.5659 64 -55.4088 65 -54.6684
66 -54.5098 67 -57.2286 68 -55.3970 69 -55.3937 70 -57.2850
71 -55.2407 72 -55.3399 73 -55.3880 74 -55.3170 75 -57.3267
76 -57.1700 77 -55.3172 78 -54.1833 79 -54.2380 80 -55.7593
81 -54.1474 82 -54.1956 83 -56.4721 84 -55.0601 85 -55.0475
86 -56.0688 87 -55.1992 88 -54.6407 89 -57.8936 90 -55.6206
91 -55.6238 92 -57.7373 93 -55.4307 94 -55.4605 95 -55.4387
96 -55.4194 97 -57.3600 98 -57.3086 99 -55.4497 100 -54.5475
101 -54.4337 102 -55.8735 103 -54.3169 104 -54.5247 105 -55.4651
106 -53.7927 107 -53.8575 108 -53.6454 109 -53.9764 110 -54.0526
111 -70.2728 112 -70.6435 113 -70.9031 114 -70.8715 115 -70.7020
116 -70.5801 117 -70.6046 118 -70.6976 119 -71.2135 120 -70.8078
121 -77.2831 122 -75.8419 123 -75.8198 124 -75.9632 125 -76.0207
126 -76.8742 127 -76.1005 128 -76.1852 129 -76.1391 130 -76.1458
131 -77.3005 132 -76.1007 133 -75.9444 134 -75.5381 135 -75.7723
136 -77.1984 137 -75.8591 138 -76.0211 139 -76.0099 140 -75.8800
141 -77.1378 142 -76.7131 143 -76.4603 144 -76.0759 145 -76.0005
146 -37.9675 147 -38.1357 148 -37.6398 149 -37.6467 150 -37.7737
151 -37.7874 152 -37.4829 153 -37.5256 154 -37.7692 155 -37.6673
156 -38.4079 157 -38.2179 158 -37.2799 159 -37.4106 160 -36.9856
161 -37.2945 162 -37.3379 163 -37.4356 164 -37.5816 165 -37.4504
166 -38.3064 167 -38.1335 168 -37.2369 169 -37.7249 170 -37.4140
171 -37.4447 172 -37.6373 173 -37.7264 174 -38.0320 175 -37.8593
176 -38.1860 177 -38.2654 178 -37.2801 179 -37.6877 180 -37.3830
181 -37.2065 182 -37.9040 183 -38.1216 184 -38.1999 185 -37.7599
186 -38.3431 187 -38.3746 188 -37.7045 189 -37.7496 190 -37.6004
191 -37.8153 192 -36.8809 193 -37.0527 194 -37.3149 195 -37.5744
196 -39.8405 197 -36.7970
E-fermi : -0.3944 XC(G=0): -7.3457 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0067 2.00000
2 -22.6843 2.00000
3 -22.6791 2.00000
4 -22.6229 2.00000
5 -22.6038 2.00000
6 -22.5700 2.00000
7 -22.5557 2.00000
8 -22.5426 2.00000
9 -22.4798 2.00000
10 -22.4498 2.00000
11 -22.4173 2.00000
12 -22.3990 2.00000
13 -22.3489 2.00000
14 -22.2929 2.00000
15 -22.2269 2.00000
16 -22.0986 2.00000
17 -22.0791 2.00000
18 -21.9876 2.00000
19 -21.9347 2.00000
20 -21.9126 2.00000
21 -21.8778 2.00000
22 -21.8633 2.00000
23 -21.8015 2.00000
24 -21.7415 2.00000
25 -21.5098 2.00000
26 -20.2958 2.00000
27 -19.9516 2.00000
28 -19.8851 2.00000
29 -19.8818 2.00000
30 -19.7782 2.00000
31 -19.7516 2.00000
32 -19.7382 2.00000
33 -19.6967 2.00000
34 -19.6531 2.00000
35 -19.3867 2.00000
36 -18.1770 2.00000
37 -18.1009 2.00000
38 -17.9799 2.00000
39 -17.9326 2.00000
40 -17.7656 2.00000
41 -17.2910 2.00000
42 -17.1346 2.00000
43 -17.1172 2.00000
44 -16.9770 2.00000
45 -16.9088 2.00000
46 -16.8517 2.00000
47 -16.7675 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3849.90631 96.21904 -2794.87329 -138.52286 2264.87690 1187.93963
Hartree 6006.71651 9684.20421 6619.48659 -284.63171 1159.62029 247.00539
E(xc) -2772.85595 -2774.58057 -2771.77405 1.09833 5.78015 5.02832
Local -10792.93541-18504.68079-12505.02452 452.22893 -3353.08352 -1352.23679
n-local -1259.49211 -1258.76914 -1258.50835 -8.35209 0.27786 -5.37253
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Kinetic 11615.49688 11706.64890 11655.26971 -19.54210 -81.04890 -77.96401
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0614711 -15.7898805 -18.7755678 1.8821755 -1.3036346 4.5572144
in kB -13.0837734 -10.2979097 -12.2451276 1.2275250 -0.8502098 2.9721430
external PRESSURE = -11.8756036 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.382E+02 -.231E+02 0.385E+01 -.422E+02 0.265E+02 -.657E+01 0.401E+01 -.339E+01 0.272E+01 0.111E-04 -.853E-04 0.710E-05
-.222E+02 0.308E+02 -.263E+02 0.263E+02 -.341E+02 0.289E+02 -.416E+01 0.333E+01 -.264E+01 -.333E-03 -.186E-03 -.659E-04
-.205E+00 0.377E+02 -.615E+02 0.179E+00 -.421E+02 0.656E+02 0.285E-01 0.443E+01 -.404E+01 0.160E-04 -.314E-03 0.211E-03
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0.301E+02 -.240E+02 0.339E+02 -.303E+02 0.287E+02 -.376E+02 0.155E+00 -.464E+01 0.377E+01 -.470E-03 -.138E-03 -.656E-03
0.401E+02 -.267E+02 0.369E+02 -.444E+02 0.273E+02 -.409E+02 0.424E+01 -.548E+00 0.407E+01 -.305E-03 -.116E-03 -.398E-03
-.565E+02 0.150E+01 0.161E+02 0.609E+02 -.290E+01 -.198E+02 -.437E+01 0.141E+01 0.365E+01 0.806E-03 0.102E-03 -.845E-04
-.705E+02 -.921E+01 -.115E+02 0.761E+02 0.938E+01 0.132E+02 -.559E+01 -.169E+00 -.172E+01 0.574E-03 0.138E-03 0.667E-04
0.457E+02 -.288E+02 -.226E+02 -.500E+02 0.303E+02 0.261E+02 0.435E+01 -.158E+01 -.352E+01 -.789E-03 0.220E-03 0.737E-03
0.750E+02 -.200E+01 0.979E+01 -.806E+02 0.167E+01 -.115E+02 0.557E+01 0.337E+00 0.173E+01 -.122E-02 0.421E-03 0.369E-03
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0.484E+02 0.319E+02 -.616E+01 -.531E+02 -.354E+02 0.636E+01 0.471E+01 0.357E+01 -.193E+00 -.372E-03 -.790E-04 -.133E-03
0.646E+02 0.181E+02 0.124E+02 -.688E+02 -.203E+02 -.161E+02 0.418E+01 0.214E+01 0.376E+01 -.483E-03 0.131E-03 -.220E-03
0.651E+02 0.126E+02 -.879E+01 -.706E+02 -.128E+02 0.103E+02 0.558E+01 0.200E+00 -.153E+01 -.916E-03 0.567E-04 0.260E-03
-.625E+02 -.314E+02 -.500E+02 0.665E+02 0.331E+02 0.539E+02 -.403E+01 -.163E+01 -.385E+01 0.619E-03 0.261E-03 0.253E-03
-.713E+02 -.815E+01 -.318E+02 0.771E+02 0.785E+01 0.304E+02 -.576E+01 0.294E+00 0.130E+01 0.874E-03 0.261E-03 -.525E-04
0.123E+02 -.743E+01 0.425E+02 -.116E+02 0.773E+01 -.483E+02 -.696E+00 -.296E+00 0.588E+01 -.680E-03 -.241E-03 0.325E-03
0.487E+02 -.343E+02 0.475E+02 -.526E+02 0.371E+02 -.508E+02 0.389E+01 -.278E+01 0.328E+01 -.193E-03 -.721E-03 0.333E-03
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-.385E+02 0.283E+02 -.380E+02 0.426E+02 -.309E+02 0.412E+02 -.405E+01 0.262E+01 -.315E+01 0.410E-04 -.319E-03 0.478E-03
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0.554E+02 0.320E+02 0.179E+02 -.603E+02 -.354E+02 -.179E+02 0.484E+01 0.340E+01 0.740E-01 0.204E-03 0.227E-03 -.121E-03
0.414E+02 0.312E+02 0.388E+02 -.446E+02 -.356E+02 -.412E+02 0.324E+01 0.443E+01 0.244E+01 0.614E-03 0.865E-04 -.284E-04
0.485E+02 0.294E+02 0.110E+02 -.544E+02 -.294E+02 -.118E+02 0.588E+01 0.624E-02 0.816E+00 0.537E-03 -.118E-03 -.235E-03
-.461E+02 -.331E+02 -.482E+02 0.489E+02 0.374E+02 0.510E+02 -.283E+01 -.426E+01 -.278E+01 0.463E-03 0.499E-03 0.396E-03
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0.343E+01 -.272E+02 -.586E+02 -.499E+01 0.289E+02 0.638E+02 0.155E+01 -.169E+01 -.521E+01 0.810E-04 0.216E-03 -.263E-03
0.730E+02 0.103E+02 -.156E+01 -.787E+02 -.110E+02 0.282E+01 0.572E+01 0.721E+00 -.127E+01 0.749E-04 0.716E-04 -.223E-03
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-.409E+02 -.177E+02 0.160E+02 0.466E+02 0.187E+02 -.171E+02 -.576E+01 -.102E+01 0.111E+01 -.420E-03 -.431E-03 0.431E-04
-.403E+02 0.219E+02 0.640E+02 0.426E+02 -.233E+02 -.693E+02 -.228E+01 0.140E+01 0.526E+01 0.561E-04 -.171E-03 -.660E-04
0.239E+02 -.182E+02 -.568E+02 -.263E+02 0.196E+02 0.620E+02 0.238E+01 -.142E+01 -.522E+01 -.191E-03 0.131E-03 -.133E-03
0.229E+02 0.500E+02 0.555E+02 -.230E+02 -.550E+02 -.585E+02 0.811E-01 0.505E+01 0.297E+01 -.371E-03 0.362E-03 0.518E-03
0.376E+02 0.219E+02 0.619E+02 -.411E+02 -.225E+02 -.666E+02 0.349E+01 0.622E+00 0.466E+01 -.263E-03 0.940E-03 0.501E-03
-.653E+00 -.462E+02 -.376E+02 0.568E+00 0.513E+02 0.405E+02 0.874E-01 -.507E+01 -.293E+01 -.815E-03 -.556E-03 -.812E-03
-.271E+02 -.341E+02 -.468E+02 0.304E+02 0.345E+02 0.515E+02 -.328E+01 -.469E+00 -.481E+01 -.673E-03 -.189E-03 -.299E-03
0.375E+02 -.161E+02 -.438E+02 -.395E+02 0.175E+02 0.492E+02 0.192E+01 -.147E+01 -.537E+01 0.102E-02 -.572E-03 -.710E-03
0.443E+02 -.300E+02 -.174E+02 -.491E+02 0.331E+02 0.180E+02 0.478E+01 -.314E+01 -.534E+00 0.626E-03 -.338E-03 -.161E-03
-.129E+02 0.263E+02 0.253E+02 0.149E+02 -.279E+02 -.304E+02 -.206E+01 0.160E+01 0.511E+01 -.185E-03 0.784E-04 0.279E-03
-.394E+02 0.370E+02 0.215E+02 0.443E+02 -.399E+02 -.220E+02 -.492E+01 0.295E+01 0.577E+00 -.958E-03 0.437E-03 0.103E-02
0.546E+02 0.358E+01 0.316E+02 -.601E+02 -.547E+01 -.359E+02 0.551E+01 0.189E+01 0.437E+01 -.513E-04 -.274E-03 -.243E-03
0.108E+02 -.182E+02 0.160E+02 -.139E+02 0.200E+02 -.208E+02 0.303E+01 -.176E+01 0.483E+01 0.690E-03 -.533E-03 0.611E-03
-----------------------------------------------------------------------------------------------
0.116E+02 0.411E+01 0.594E+02 0.338E-13 0.959E-13 0.568E-13 -.116E+02 -.408E+01 -.593E+02 -.456E-01 -.227E-01 -.434E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62599 5.96883 11.95854 0.007179 -0.004902 0.006891
0.31060 6.67775 12.56601 -0.000956 -0.001303 -0.003179
0.40248 7.94651 11.97512 -0.002458 -0.001536 -0.003175
12.79838 8.05170 10.93686 0.000333 0.003541 -0.003524
1.32479 8.89390 12.40561 -0.002078 -0.002875 -0.003738
2.12733 8.49008 13.46651 0.005442 0.002081 0.008694
2.04306 7.21504 0.50611 -0.000273 -0.001022 0.003118
1.14013 6.25683 0.06198 -0.004520 0.002710 -0.002567
2.87856 7.19823 1.73341 0.008410 0.001210 0.007695
3.01870 9.32726 0.76752 0.001662 -0.005940 0.002070
3.64166 9.10441 3.14734 -0.002421 -0.002537 0.002935
4.58822 10.11775 3.28662 -0.004472 0.003430 0.003154
4.68350 10.82875 4.48467 0.006115 0.006037 -0.007276
3.82688 10.50426 5.53493 0.000867 0.008178 -0.000439
2.88233 9.47866 5.40202 -0.006847 -0.004184 -0.004860
2.78937 8.77973 4.21258 -0.004734 0.000522 0.002722
4.48345 12.29730 7.06162 -0.002744 0.000993 0.004596
5.87190 12.39591 7.09797 0.002763 0.001548 0.004383
6.45279 0.04846 7.68438 0.002231 -0.002733 0.004986
5.64149 1.05211 8.21528 -0.007944 -0.000260 -0.008083
4.24912 0.96098 8.13488 -0.000573 -0.008447 -0.000583
3.67502 13.31534 7.55418 0.004384 0.000620 0.005904
7.16095 2.06589 9.94814 0.003286 0.008009 0.006224
7.29357 3.44219 10.50065 -0.002178 -0.001423 -0.002273
6.36576 4.26436 9.85358 -0.002255 0.006700 0.001077
5.68961 3.46557 8.80959 0.003275 0.006455 0.002371
6.18178 5.60502 10.17670 -0.007216 -0.011426 -0.005043
7.04331 6.08674 11.15336 0.001862 0.008600 0.002697
7.99596 5.27404 11.77294 -0.003005 -0.002420 -0.002123
8.14301 3.92036 11.49235 0.002090 -0.001086 0.004646
8.85474 6.13019 12.61938 0.004973 0.004863 0.001489
7.24992 7.48393 11.61635 0.005850 0.002916 -0.002358
9.30053 8.58422 12.59371 0.003121 0.008418 0.002957
10.27061 8.53370 0.06305 -0.010082 -0.005490 -0.011220
11.26589 9.50067 0.11117 0.011252 0.006334 -0.007681
11.27301 10.54152 12.72336 -0.002750 -0.006904 0.002962
10.26944 10.63745 11.75987 0.008161 0.001719 -0.001694
9.28536 9.65725 11.68797 -0.001843 -0.005074 -0.003324
12.61909 11.97855 0.45281 0.002226 -0.001558 -0.001604
0.48395 12.10247 0.84373 0.001160 0.009308 0.004743
0.78975 12.50007 2.15134 -0.002334 -0.005453 -0.016353
13.22089 12.80480 3.03142 0.010644 -0.007147 -0.001413
11.89191 12.78838 2.58637 -0.009406 -0.001240 -0.023128
11.58545 12.36235 1.30967 0.006798 0.003065 0.008232
12.54315 12.32457 5.31962 -0.001156 0.002645 0.001319
12.59837 13.03320 6.60380 0.004673 0.004566 0.003048
0.19280 0.46995 6.54687 0.000810 0.000204 -0.006309
0.68388 0.52220 5.12559 -0.001949 0.002258 -0.001756
0.61527 1.15118 7.68507 -0.002169 -0.010873 -0.004625
13.30891 0.95333 8.82945 -0.003466 0.000998 0.008583
12.13635 0.20312 8.79862 0.001824 0.000347 -0.008102
11.76841 12.89748 7.70525 0.001204 0.001665 0.008478
11.43626 0.31791 10.09059 -0.002169 -0.000389 -0.005661
0.03898 1.47761 10.24408 0.005619 0.012692 0.006211
11.90426 1.47585 12.25310 0.004843 0.007564 0.004213
10.55370 1.49645 12.64841 0.001103 -0.001785 0.002195
10.18804 1.94594 0.37859 0.004830 -0.002971 0.006023
11.15980 2.40706 1.26868 -0.010722 -0.004213 0.003984
12.50607 2.36023 0.89852 -0.005620 -0.001197 0.001118
12.87935 1.88668 13.18186 -0.004501 -0.001043 0.007660
9.76202 3.39989 3.03249 -0.000065 0.002157 0.002487
8.79982 4.03469 2.23871 0.001742 0.002534 0.004281
7.73337 4.70958 2.84060 0.003154 0.001838 0.002379
7.61736 4.75418 4.22856 0.003147 -0.011516 -0.001131
8.57476 4.10246 5.01946 0.002547 -0.002657 -0.008893
9.63512 3.42528 4.43000 0.000906 0.004278 -0.005138
5.38390 5.36845 5.40634 -0.006062 -0.001240 0.000129
5.10729 6.50673 6.35681 -0.001871 0.001283 0.007981
6.21537 7.36216 6.34879 0.005387 -0.003758 -0.003418
7.16374 6.87368 5.32540 -0.009167 0.009694 0.004926
6.36053 8.44210 7.21612 -0.002537 -0.000403 0.000325
5.29147 8.64734 8.07625 0.003730 -0.007418 -0.009031
4.14073 7.85697 8.04015 -0.006534 -0.000381 0.000254
4.01669 6.75426 7.19169 -0.003862 0.000419 -0.006038
3.14080 8.47255 8.95975 0.004219 -0.005805 -0.005232
5.09108 9.74722 9.04854 -0.001670 0.004397 0.003862
3.03224 10.76098 10.03757 0.001435 0.005022 0.007648
1.66777 10.91746 9.77016 0.001589 -0.003688 -0.001620
1.00104 12.08553 10.13009 -0.004624 0.008820 0.001213
1.70800 13.16093 10.67550 0.000685 0.002239 0.001688
3.03854 12.96162 11.05760 0.005789 0.000023 0.001998
3.69374 11.76564 10.76529 -0.000964 0.001180 0.004102
1.52731 3.59590 10.04970 -0.004863 -0.006022 0.003028
0.11711 3.05250 10.24283 -0.000424 -0.001760 -0.028408
12.57973 3.59291 9.27417 0.006460 0.001207 0.005550
12.96550 4.29506 8.18272 -0.005551 -0.008889 0.015691
0.90031 4.49766 7.87444 0.006015 0.005383 -0.008300
1.87134 4.13548 8.74318 -0.012684 -0.007207 0.000526
11.08402 5.87422 7.98877 -0.007246 0.002203 -0.001793
10.87007 6.99567 7.06841 -0.007804 0.003139 0.002455
11.50352 6.70178 5.85209 0.000548 -0.010638 0.002597
12.28303 5.45241 6.03723 0.008473 -0.002449 -0.020414
11.37360 7.52081 4.73302 -0.003981 -0.005184 0.005084
10.61981 8.67029 4.94649 -0.000817 0.000177 0.002855
10.10404 9.00888 6.19946 -0.005273 0.006903 0.001861
10.18748 8.18002 7.30586 0.004683 -0.015106 0.003675
9.32799 10.25715 6.07360 0.000952 -0.004996 -0.018656
10.08472 9.65159 3.96639 -0.008430 0.002077 -0.003220
8.61153 11.68736 4.18690 0.004746 -0.000451 0.000082
7.82522 11.57960 3.03564 0.003741 -0.000624 0.007710
7.04715 12.65785 2.61232 0.000626 0.008647 0.009335
7.05834 0.37799 3.35396 0.000640 -0.006072 0.003859
7.88705 0.49648 4.47599 -0.001114 0.000470 0.005237
8.66381 12.89949 4.88816 0.003926 0.000295 -0.000325
5.60418 1.73705 1.95782 -0.000435 -0.002332 0.011443
4.42529 2.47795 2.08467 0.008826 -0.005434 -0.003532
3.75506 2.87635 0.93086 -0.005463 0.007192 0.012636
4.24139 2.53193 13.20376 -0.008561 -0.004045 0.027824
5.41834 1.79056 13.10133 0.005703 -0.004147 0.002749
6.11969 1.40004 0.70409 0.003347 -0.004297 -0.005850
12.08958 6.85376 11.03422 0.004049 0.009285 -0.005343
3.38076 8.51685 1.87874 0.000465 -0.002089 -0.000780
6.20059 2.15953 8.90704 0.000344 0.004264 0.007903
8.43619 7.46934 12.39264 0.004896 0.012542 -0.001135
13.38750 13.01604 4.43147 0.002375 0.003370 0.011283
12.26241 1.05835 10.93648 0.006650 -0.005591 -0.003198
6.69309 5.62659 4.89448 0.005416 0.002635 -0.002307
3.73775 9.64259 9.49448 0.004205 -0.000243 0.001383
12.04152 5.03111 7.38915 -0.001053 -0.000356 0.001641
9.29737 10.56516 4.70983 -0.005849 0.002180 0.003312
3.80050 11.12504 6.75858 0.012118 0.009996 -0.010005
12.20975 4.84294 12.20038 -0.002910 -0.003073 0.005950
12.55378 8.95271 10.14686 -0.000253 -0.012240 0.005039
3.06727 6.27722 2.51353 -0.002659 0.002283 0.002369
3.33985 10.49458 0.61140 0.001691 0.009285 -0.001292
12.30699 11.48027 12.73197 0.002595 0.005962 0.018608
7.70614 1.04246 10.32302 0.005538 -0.006180 0.005699
4.85716 3.84466 7.99670 0.001824 -0.002841 -0.001059
9.76700 5.76964 13.34586 0.005147 -0.001510 0.002020
6.55764 8.46082 11.37242 0.003507 0.004999 0.003247
10.91258 2.79241 2.57933 -0.015400 -0.001645 -0.027977
11.92439 11.29856 5.07111 -0.000168 -0.005509 -0.003081
1.52582 1.24920 4.63080 0.000641 -0.004069 0.003430
10.32253 13.33272 10.33812 -0.004796 -0.002388 -0.003703
2.32377 3.64123 10.99378 0.005311 0.003517 0.000130
1.21046 0.97794 10.89237 -0.004766 -0.004336 -0.004859
4.68600 4.41841 5.11879 0.002908 0.000517 -0.004408
8.16800 7.42882 4.90094 0.004996 0.001716 -0.005313
2.00725 8.06313 9.18263 -0.007946 -0.000599 0.005784
5.89663 10.59773 9.37786 -0.000100 -0.003450 0.003736
6.25152 1.46314 3.15082 -0.002125 -0.001650 -0.029611
10.54161 5.67544 9.07457 -0.002987 -0.000331 0.006366
13.01616 4.87738 5.25192 -0.001632 -0.000509 0.001626
8.77777 10.87909 6.97909 -0.006395 0.003770 0.009170
10.22350 9.66715 2.75816 0.006113 -0.003090 -0.003497
1.37200 9.89576 11.98406 0.001180 0.000163 0.001116
1.03977 5.27707 0.52964 -0.002578 -0.003743 0.002041
5.22722 10.37970 2.44567 -0.004850 -0.004821 0.009578
5.40438 11.63908 4.57899 -0.005266 -0.002423 0.005455
2.20227 9.27165 6.22921 0.005231 -0.000522 -0.009208
2.03678 7.99974 4.09850 0.004897 0.004494 -0.005452
6.51479 11.59094 6.74903 -0.001365 0.003892 0.002299
7.53634 0.10222 7.78034 -0.002710 0.004728 -0.001741
3.62594 1.73901 8.56985 0.001836 0.005028 0.001188
2.59777 13.17047 7.54441 0.003907 0.004400 0.002368
5.44609 6.23135 9.67470 0.000345 0.003177 -0.001274
8.90020 3.30488 11.97815 -0.004065 0.007166 0.001069
10.26294 7.73462 0.79682 0.001954 0.011201 -0.004330
12.01553 9.46096 0.90000 -0.001670 0.004117 -0.001043
10.25086 11.47742 11.06824 0.000451 -0.005240 0.000557
8.50820 9.73920 10.92863 0.010617 -0.001534 0.006217
1.28783 11.83801 0.15693 0.000590 0.000035 -0.002149
1.82896 12.52880 2.48040 -0.002346 0.000115 0.009681
11.08822 13.08619 3.25940 0.001334 -0.003663 -0.000815
10.54918 12.30032 0.98045 0.002130 0.000453 -0.004695
1.48804 1.80122 7.66003 0.003450 0.003180 -0.001781
10.89912 12.23750 7.73038 0.000391 0.008351 0.001973
9.78505 1.12897 11.97047 0.006730 -0.000614 0.005287
9.13850 1.91423 0.66939 -0.001297 -0.005091 0.004677
13.26550 2.67195 1.61769 -0.004942 -0.001624 -0.004659
0.46790 1.83873 12.93347 -0.004718 -0.004628 -0.007689
8.91865 4.07117 1.15915 -0.002160 -0.000411 0.006513
7.00542 5.23660 2.22157 0.004082 -0.003034 0.004639
8.49570 4.15129 6.10822 -0.002781 0.000815 -0.011562
10.39641 2.93002 5.03464 -0.003511 -0.000852 0.002337
7.23429 9.09314 7.22534 -0.001178 0.002134 -0.000995
3.12399 6.13297 7.17864 -0.003404 -0.001645 -0.005605
1.09085 10.11887 9.31124 -0.001349 -0.006700 -0.001773
13.40188 12.11341 9.97263 -0.004321 -0.002388 -0.002914
3.57005 0.29152 11.57310 -0.003500 -0.006787 0.000719
4.73475 11.64509 11.05207 -0.000187 -0.004953 0.002154
13.28648 3.36007 11.25938 -0.004923 0.005052 0.005748
11.52567 3.44183 9.50285 -0.002209 0.006593 -0.006170
1.16006 4.97255 6.92837 0.000484 -0.000570 -0.010282
2.92321 4.33371 8.54034 0.007069 -0.002535 -0.008113
11.79939 7.26317 3.76283 -0.002575 -0.001249 -0.004453
9.74130 8.43243 8.26834 0.004362 -0.006677 -0.001791
7.79799 10.63821 2.48705 -0.002842 0.012270 -0.001960
6.39868 12.54456 1.74515 -0.001716 0.005063 -0.002779
7.87687 1.43481 5.02707 0.001408 -0.004588 -0.002518
9.28490 12.98955 5.77738 -0.005061 -0.000493 -0.012449
4.06743 2.74513 3.08038 0.005862 -0.001798 -0.008037
2.84323 3.46893 1.02673 0.008812 -0.006685 -0.002386
5.80817 1.49642 12.12592 -0.006780 0.004017 0.018682
7.05134 0.84401 0.60748 -0.001429 -0.001225 0.004931
11.31493 6.59337 10.41500 -0.006454 -0.001662 0.001562
3.69969 2.84417 12.31360 -0.005853 -0.000732 -0.005063
-----------------------------------------------------------------------------------
total drift: 0.010989 0.009820 0.047399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6430840202 eV
energy without entropy= -1428.6903038527 energy(sigma->0) = -1428.65882396
d Force = 0.4361628E-03[ 0.235E-03, 0.638E-03] d Energy = 0.4790246E-03-0.429E-04
d Force =-0.8900853E+00[-0.890E+00,-0.890E+00] d Ewald =-0.8900838E+00-0.154E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000479 1 .order -0.000436 -0.000638 -0.000235
(g-gl).g = 0.160E-02 g.g = 0.166E-02 gl.gl = 0.236E-02
g(Force) = 0.166E-02 g(Stress)= 0.000E+00 ortho = 0.229E-03
gamma = 0.68104
trial = 0.35186
opt step = 0.46315 (harmonic = 0.55661) maximal distance =0.00176332
next E = -1428.643122 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4839421E-04 (-0.2128470E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5107695 magnetization
free energy = -0.142864313258E+04 energy without entropy= -0.142869040841E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3661054E-04 (-0.4490602E-04)
number of electron 692.0000016 magnetization
augmentation part 29.5108807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
0.9831
free energy = -0.142864316919E+04 energy without entropy= -0.142869043372E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 129( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.2381312E-05 (-0.9503481E-06)
number of electron 692.0000016 magnetization
augmentation part 29.5108807 magnetization
free energy = -0.142864316681E+04 energy without entropy= -0.142869044909E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1537 2 -55.2517 3 -55.2692 4 -57.1740 5 -55.1168
6 -55.3231 7 -55.3362 8 -55.2213 9 -57.2615 10 -57.2861
11 -55.3797 12 -54.4600 13 -54.3412 14 -55.8910 15 -54.3930
16 -54.5107 17 -55.6920 18 -54.2715 19 -54.3719 20 -55.4077
21 -54.4267 22 -54.2631 23 -57.4252 24 -55.5331 25 -55.5278
26 -57.4659 27 -55.4303 28 -55.5361 29 -55.5062 30 -55.3540
31 -57.4017 32 -57.4420 33 -55.3166 34 -54.1298 35 -54.0793
36 -55.4448 37 -53.8952 38 -54.1532 39 -55.5829 40 -54.1499
41 -54.3229 42 -55.2686 43 -54.2814 44 -54.1389 45 -57.3235
46 -55.3495 47 -55.4262 48 -57.3092 49 -55.2921 50 -55.4992
51 -55.2740 52 -55.2192 53 -56.9596 54 -57.5125 55 -55.3796
56 -54.2081 57 -54.2990 58 -55.7077 59 -54.1805 60 -54.2799
61 -55.9839 62 -54.3968 63 -54.5663 64 -55.4089 65 -54.6681
66 -54.5094 67 -57.2287 68 -55.3970 69 -55.3934 70 -57.2848
71 -55.2401 72 -55.3395 73 -55.3880 74 -55.3173 75 -57.3274
76 -57.1700 77 -55.3172 78 -54.1835 79 -54.2382 80 -55.7591
81 -54.1470 82 -54.1952 83 -56.4724 84 -55.0599 85 -55.0477
86 -56.0692 87 -55.1995 88 -54.6410 89 -57.8940 90 -55.6204
91 -55.6237 92 -57.7370 93 -55.4302 94 -55.4604 95 -55.4386
96 -55.4194 97 -57.3605 98 -57.3085 99 -55.4503 100 -54.5474
101 -54.4337 102 -55.8740 103 -54.3175 104 -54.5251 105 -55.4661
106 -53.7934 107 -53.8576 108 -53.6458 109 -53.9764 110 -54.0529
111 -70.2726 112 -70.6436 113 -70.9035 114 -70.8708 115 -70.7030
116 -70.5811 117 -70.6046 118 -70.6984 119 -71.2131 120 -70.8078
121 -77.2831 122 -75.8426 123 -75.8192 124 -75.9631 125 -76.0215
126 -76.8749 127 -76.1012 128 -76.1843 129 -76.1387 130 -76.1461
131 -77.3001 132 -76.1010 133 -75.9441 134 -75.5385 135 -75.7727
136 -77.1975 137 -75.8595 138 -76.0204 139 -76.0112 140 -75.8799
141 -77.1398 142 -76.7136 143 -76.4608 144 -76.0770 145 -75.9995
146 -37.9667 147 -38.1356 148 -37.6399 149 -37.6466 150 -37.7741
151 -37.7868 152 -37.4828 153 -37.5261 154 -37.7706 155 -37.6672
156 -38.4082 157 -38.2172 158 -37.2797 159 -37.4107 160 -36.9861
161 -37.2946 162 -37.3376 163 -37.4358 164 -37.5813 165 -37.4501
166 -38.3054 167 -38.1328 168 -37.2369 169 -37.7251 170 -37.4143
171 -37.4444 172 -37.6388 173 -37.7269 174 -38.0325 175 -37.8601
176 -38.1854 177 -38.2653 178 -37.2808 179 -37.6876 180 -37.3824
181 -37.2069 182 -37.9046 183 -38.1209 184 -38.1981 185 -37.7612
186 -38.3424 187 -38.3739 188 -37.7046 189 -37.7500 190 -37.6006
191 -37.8152 192 -36.8808 193 -37.0525 194 -37.3147 195 -37.5735
196 -39.8410 197 -36.7976
E-fermi : -0.3946 XC(G=0): -7.3457 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0071 2.00000
2 -22.6843 2.00000
3 -22.6794 2.00000
4 -22.6231 2.00000
5 -22.6037 2.00000
6 -22.5697 2.00000
7 -22.5570 2.00000
8 -22.5431 2.00000
9 -22.4801 2.00000
10 -22.4501 2.00000
11 -22.4178 2.00000
12 -22.3991 2.00000
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98 -11.4567 2.00000
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100 -11.2062 2.00000
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118 -10.2084 2.00000
119 -10.1816 2.00000
120 -10.1155 2.00000
121 -10.0532 2.00000
122 -10.0059 2.00000
123 -9.9185 2.00000
124 -9.7990 2.00000
125 -9.7122 2.00000
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127 -9.4770 2.00000
128 -9.4172 2.00000
129 -9.3288 2.00000
130 -9.2179 2.00000
131 -9.1764 2.00000
132 -9.1165 2.00000
133 -9.1062 2.00000
134 -9.0455 2.00000
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139 -8.7858 2.00000
140 -8.7132 2.00000
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142 -8.4681 2.00000
143 -8.4019 2.00000
144 -8.3581 2.00000
145 -8.2850 2.00000
146 -8.1472 2.00000
147 -8.1111 2.00000
148 -8.0745 2.00000
149 -8.0176 2.00000
150 -7.9040 2.00000
151 -7.8713 2.00000
152 -7.8520 2.00000
153 -7.8038 2.00000
154 -7.7790 2.00000
155 -7.7157 2.00000
156 -7.6755 2.00000
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160 -7.4289 2.00000
161 -7.3973 2.00000
162 -7.3443 2.00000
163 -7.3020 2.00000
164 -7.2166 2.00000
165 -7.1912 2.00000
166 -7.1565 2.00000
167 -7.1464 2.00000
168 -7.1230 2.00000
169 -7.1173 2.00000
170 -7.1061 2.00000
171 -7.0523 2.00000
172 -7.0295 2.00000
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174 -7.0013 2.00000
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199 -6.3388 2.00000
200 -6.2969 2.00000
201 -6.2736 2.00000
202 -6.2253 2.00000
203 -6.1917 2.00000
204 -6.1765 2.00000
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206 -6.1220 2.00000
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211 -6.0046 2.00000
212 -5.9967 2.00000
213 -5.9552 2.00000
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215 -5.9206 2.00000
216 -5.9113 2.00000
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224 -5.7115 2.00000
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242 -5.2603 2.00000
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247 -5.1214 2.00000
248 -5.1082 2.00000
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253 -4.9798 2.00000
254 -4.9609 2.00000
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256 -4.9181 2.00000
257 -4.8543 2.00000
258 -4.8412 2.00000
259 -4.8173 2.00000
260 -4.7871 2.00000
261 -4.7707 2.00000
262 -4.7397 2.00000
263 -4.6968 2.00000
264 -4.6490 2.00000
265 -4.6310 2.00000
266 -4.5641 2.00000
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268 -4.3958 2.00000
269 -4.3386 2.00000
270 -4.3219 2.00000
271 -4.3037 2.00000
272 -4.1550 2.00000
273 -4.1353 2.00000
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275 -4.0764 2.00000
276 -3.9945 2.00000
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279 -3.8078 2.00000
280 -3.7015 2.00000
281 -3.6011 2.00000
282 -3.5603 2.00000
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285 -3.4130 2.00000
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287 -3.2637 2.00000
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290 -2.9836 2.00000
291 -2.9393 2.00000
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294 -2.8664 2.00000
295 -2.8492 2.00000
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301 -2.6478 2.00000
302 -2.6326 2.00000
303 -2.6029 2.00000
304 -2.5701 2.00000
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306 -2.4943 2.00000
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313 -2.3103 2.00000
314 -2.2891 2.00000
315 -2.2420 2.00000
316 -2.2245 2.00000
317 -2.1887 2.00000
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320 -1.9386 2.00000
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324 -1.8195 2.00000
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327 -1.7806 2.00000
328 -1.7507 2.00000
329 -1.6981 2.00000
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336 -1.4678 2.00000
337 -1.4562 2.00000
338 -1.4120 2.00000
339 -1.4017 2.00000
340 -1.3252 2.00000
341 -1.2120 2.00000
342 -0.9054 2.00181
343 -0.7354 2.03676
344 -0.6401 2.07091
345 -0.5526 1.97472
346 -0.5335 1.91580
347 0.4757 -0.00000
348 0.5938 -0.00000
349 0.7849 -0.00000
350 0.8419 -0.00000
351 1.0183 -0.00000
352 1.1380 -0.00000
353 1.5945 -0.00000
354 1.6327 -0.00000
355 1.7723 -0.00000
356 1.7948 -0.00000
357 1.8376 -0.00000
358 1.9088 -0.00000
359 1.9227 -0.00000
360 2.1120 -0.00000
361 2.1737 -0.00000
362 2.6811 -0.00000
363 2.9275 -0.00000
364 3.0209 -0.00000
365 3.0275 -0.00000
366 3.0753 -0.00000
367 3.1731 -0.00000
368 3.1860 -0.00000
369 3.2362 -0.00000
370 3.2933 -0.00000
371 3.3147 -0.00000
372 3.3523 -0.00000
373 3.3842 -0.00000
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375 3.5477 -0.00000
376 3.5489 -0.00000
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382 3.9957 -0.00000
383 4.0675 -0.00000
384 4.1667 -0.00000
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392 4.7611 -0.00000
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395 4.8671 -0.00000
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397 4.9597 0.00000
398 4.9830 0.00000
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400 5.0265 0.00000
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405 5.2148 0.00000
406 5.2494 0.00000
407 5.3700 0.00000
408 5.4069 0.00000
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447 7.1913 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.453 -0.036 -0.309 -0.106 -0.004 -0.069
-4.360 2.234 0.286 0.056 0.236 0.067 0.003 0.045
-0.453 0.286 1.890 -0.197 0.246 0.204 -0.039 0.035
-0.036 0.056 -0.197 1.404 0.211 -0.039 0.119 0.028
-0.309 0.236 0.246 0.211 1.519 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.028 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3850.12107 95.76046 -2793.91857 -138.38411 2264.91842 1188.21138
Hartree 6006.67950 9683.94596 6620.01802 -284.55827 1159.59694 247.19255
E(xc) -2772.86145 -2774.58599 -2771.77651 1.09852 5.78047 5.02883
Local -10792.69192-18503.97232-12506.45106 452.01764 -3353.08979 -1352.67729
n-local -1259.51162 -1258.77702 -1258.52795 -8.35600 0.28065 -5.37356
augment 137.10249 139.35410 140.83528 -0.39625 2.27320 0.15662
Kinetic 11615.58387 11706.68470 11655.27216 -19.53398 -81.07311 -77.97176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0058012 -15.7757253 -18.7342450 1.8875512 -1.3132187 4.5667915
in kB -13.0474663 -10.2886779 -12.2181775 1.2310310 -0.8564604 2.9783890
external PRESSURE = -11.8514406 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.508E+02 -.124E+02 -.783E+02 0.543E+02 0.135E+02 0.806E+02 -.348E+01 -.117E+01 -.230E+01 -.340E-03 0.307E-03 -.475E-03
-.578E+02 0.721E+02 -.965E+02 0.583E+02 -.728E+02 0.971E+02 -.480E+00 0.640E+00 -.593E+00 -.476E-04 -.694E-04 -.304E-03
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-----------------------------------------------------------------------------------------------
0.116E+02 0.409E+01 0.594E+02 0.112E-11 0.352E-12 0.199E-12 -.116E+02 -.410E+01 -.594E+02 0.192E-01 0.123E-01 0.271E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62606 5.96871 11.95867 0.007564 -0.003504 0.006728
0.31066 6.67772 12.56607 -0.000174 -0.002235 -0.001265
0.40254 7.94642 11.97515 -0.002678 -0.002988 -0.002286
12.79841 8.05154 10.93689 0.002217 0.004152 -0.003583
1.32490 8.89379 12.40567 -0.004644 -0.000460 -0.006988
2.12730 8.49006 13.46657 0.010071 0.002324 0.013435
2.04303 7.21503 0.50627 0.001414 0.001894 0.004352
1.14014 6.25687 0.06216 -0.006467 0.000961 -0.002911
2.87858 7.19832 1.73358 0.006913 0.001513 0.007841
3.01883 9.32733 0.76759 -0.001792 -0.011841 0.001031
3.64163 9.10451 3.14739 -0.001640 0.000045 0.006750
4.58823 10.11787 3.28668 -0.006077 0.001371 0.003249
4.68351 10.82881 4.48473 0.006511 0.007713 -0.006889
3.82684 10.50442 5.53498 0.000597 0.006343 -0.003450
2.88222 9.47888 5.40210 -0.006319 -0.003854 -0.007772
2.78926 8.77995 4.21264 -0.005029 0.000964 0.002517
4.48353 12.29738 7.06175 -0.005022 0.000931 0.003961
5.87196 12.39603 7.09807 0.002389 -0.000756 0.004533
6.45283 0.04853 7.68451 0.002643 -0.001144 0.005546
5.64160 1.05223 8.21539 -0.010603 -0.002405 -0.007716
4.24918 0.96113 8.13506 0.001684 -0.012087 -0.002804
3.67507 13.31548 7.55430 0.005398 -0.000305 0.006866
7.16091 2.06592 9.94839 0.001862 0.008911 0.006758
7.29350 3.44227 10.50080 -0.002036 -0.001521 -0.002124
6.36584 4.26444 9.85355 -0.001393 0.010302 0.002318
5.68984 3.46562 8.80956 0.003122 0.008558 0.002187
6.18197 5.60524 10.17662 -0.007144 -0.016886 -0.008742
7.04343 6.08688 11.15326 0.004278 0.012706 0.004632
7.99602 5.27420 11.77301 -0.004395 -0.003883 -0.003971
8.14291 3.92048 11.49248 0.004016 -0.001057 0.007791
8.85480 6.13037 12.61940 0.005042 0.005605 0.001481
7.25011 7.48416 11.61619 0.006912 0.003702 -0.002440
9.30076 8.58444 12.59361 0.003180 0.005554 0.003391
10.27078 8.53393 0.06306 -0.014179 -0.006857 -0.012504
11.26599 9.50081 0.11117 0.014282 0.008958 -0.007202
11.27327 10.54155 12.72324 -0.000816 -0.004553 0.002960
10.26979 10.63744 11.75966 0.010874 0.002737 -0.004088
9.28574 9.65731 11.68776 -0.002432 -0.006086 -0.004086
12.61931 11.97862 0.45274 0.002129 -0.001718 -0.001742
0.48415 12.10249 0.84373 0.004135 0.010100 0.005933
0.78986 12.50008 2.15142 0.000689 -0.007032 -0.020728
13.22099 12.80476 3.03140 0.011594 -0.005461 -0.000180
11.89207 12.78847 2.58629 -0.012211 -0.002497 -0.026763
11.58565 12.36241 1.30951 0.007692 0.005840 0.011995
12.54316 12.32456 5.31944 -0.002280 0.002653 0.006334
12.59835 13.03313 6.60372 0.005916 0.005550 0.002449
0.19280 0.46985 6.54686 0.001602 -0.000419 -0.006431
0.68394 0.52207 5.12559 -0.000353 0.004038 -0.000083
0.61526 1.15104 7.68511 0.001336 -0.009481 -0.007345
13.30890 0.95325 8.82937 -0.005230 0.001648 0.014686
12.13628 0.20310 8.79865 0.004001 0.001390 -0.011659
11.76839 12.89756 7.70518 -0.002079 -0.000319 0.009878
11.43619 0.31804 10.09055 -0.003882 -0.001873 -0.006732
0.03893 1.47757 10.24411 0.006257 0.012914 0.003817
11.90415 1.47583 12.25303 0.006317 0.007965 0.005695
10.55363 1.49641 12.64835 -0.001398 -0.002228 0.001597
10.18797 1.94593 0.37851 0.004841 -0.002647 0.006922
11.15975 2.40705 1.26861 -0.009778 -0.003998 0.003565
12.50604 2.36023 0.89850 -0.007488 -0.002902 -0.001232
12.87926 1.88659 13.18182 -0.003538 0.000101 0.009302
9.76196 3.39994 3.03235 -0.002249 0.003247 0.006014
8.79964 4.03474 2.23851 0.007250 -0.001863 0.010448
7.73328 4.70952 2.84049 0.001072 0.002751 0.001026
7.61726 4.75417 4.22840 0.002212 -0.013048 0.000412
8.57461 4.10254 5.01938 0.004769 -0.004026 -0.011509
9.63506 3.42537 4.43002 -0.001608 0.006389 -0.013193
5.38374 5.36845 5.40617 -0.007004 -0.003846 -0.002295
5.10715 6.50671 6.35669 -0.003017 0.001139 0.007191
6.21524 7.36214 6.34866 0.002230 -0.005668 -0.005534
7.16357 6.87365 5.32521 -0.011003 0.007919 0.006640
6.36033 8.44206 7.21596 -0.002885 0.001728 0.001518
5.29128 8.64731 8.07620 0.004588 -0.008849 -0.012553
4.14054 7.85691 8.04003 -0.006541 0.002739 0.002002
4.01650 6.75426 7.19156 -0.004502 -0.001192 -0.007858
3.14063 8.47251 8.95974 0.007311 -0.006313 -0.006950
5.09095 9.74719 9.04846 -0.004794 0.000902 0.002547
3.03216 10.76076 10.03752 -0.000683 0.010120 0.010517
1.66765 10.91735 9.77010 0.003703 -0.004625 -0.000901
1.00097 12.08537 10.13005 -0.007721 0.011337 0.001685
1.70785 13.16085 10.67552 0.002397 0.000604 0.001828
3.03840 12.96149 11.05763 0.005819 -0.001376 0.002183
3.69365 11.76545 10.76529 -0.005350 0.002110 0.003839
1.52752 3.59570 10.04954 -0.013502 -0.007702 -0.005752
0.11716 3.05247 10.24284 0.001141 -0.002666 -0.031836
12.57979 3.59290 9.27419 0.005415 0.001345 0.006028
12.96555 4.29501 8.18268 -0.009718 -0.010589 0.018526
0.90020 4.49744 7.87434 0.010760 0.006863 -0.015714
1.87137 4.13518 8.74285 -0.016163 -0.010645 0.002542
11.08395 5.87414 7.98884 -0.004389 0.003133 -0.004517
10.87001 6.99557 7.06849 -0.009464 0.005161 0.000455
11.50339 6.70166 5.85213 0.001103 -0.012496 0.003967
12.28299 5.45229 6.03719 0.007561 -0.003346 -0.019191
11.37346 7.52067 4.73312 -0.005707 -0.003418 0.002019
10.61970 8.67024 4.94652 -0.000689 -0.001668 0.004379
10.10400 9.00884 6.19947 -0.006629 0.006877 0.003285
10.18739 8.17998 7.30585 0.005257 -0.017519 0.007618
9.32792 10.25712 6.07371 0.003441 -0.006518 -0.023359
10.08461 9.65155 3.96650 -0.007428 0.001615 -0.002529
8.61151 11.68737 4.18697 0.005493 -0.001637 0.000939
7.82523 11.57962 3.03574 0.002890 0.000174 0.007183
7.04719 12.65788 2.61234 0.001869 0.011185 0.012678
7.05844 0.37804 3.35402 0.000707 -0.008172 0.002045
7.88714 0.49644 4.47607 -0.003203 0.003294 0.003408
8.66382 12.89946 4.88823 0.005847 0.000715 0.002040
5.60431 1.73707 1.95782 -0.002737 -0.001129 0.012517
4.42547 2.47796 2.08484 0.008659 -0.004164 -0.001321
3.75508 2.87633 0.93117 -0.005804 0.006883 0.008031
4.24118 2.53177 13.20395 -0.007715 -0.004859 0.031328
5.41812 1.79043 13.10139 0.003438 -0.004252 0.002555
6.11957 1.40001 0.70411 0.007323 -0.006983 -0.006215
12.08966 6.85355 11.03433 0.005445 0.010779 -0.005291
3.38086 8.51692 1.87892 -0.001137 -0.002626 -0.005642
6.20068 2.15955 8.90719 0.001214 0.005118 0.007988
8.43636 7.46957 12.39255 0.005498 0.011820 -0.001950
13.38760 13.01603 4.43143 0.001073 0.001082 0.009882
12.26235 1.05838 10.93646 0.005667 -0.005564 -0.003682
6.69295 5.62647 4.89429 0.002976 0.006516 -0.001291
3.73758 9.64251 9.49444 0.004766 -0.002392 0.000303
12.04153 5.03106 7.38926 -0.000739 0.000333 -0.002060
9.29732 10.56516 4.70991 -0.006187 0.001748 0.004338
3.80054 11.12504 6.75855 0.014091 0.015691 -0.004609
12.20983 4.84286 12.20058 -0.002167 -0.003930 0.007749
12.55383 8.95256 10.14688 -0.000309 -0.013682 0.004853
3.06715 6.27737 2.51380 -0.003617 0.002783 0.004722
3.33995 10.49457 0.61139 0.003769 0.012043 -0.001404
12.30731 11.48034 12.73196 0.002269 0.003990 0.016865
7.70595 1.04249 10.32344 0.003974 -0.006716 0.009153
4.85747 3.84476 7.99660 0.004078 -0.002168 -0.003334
9.76700 5.76978 13.34594 0.005331 -0.000573 0.002886
6.55792 8.46113 11.37227 0.006017 0.004932 0.001509
10.91255 2.79244 2.57922 -0.016860 -0.000445 -0.027340
11.92434 11.29856 5.07102 -0.000055 -0.005076 -0.004859
1.52592 1.24909 4.63088 0.002201 -0.004757 0.003658
10.32241 13.33289 10.33799 -0.006186 -0.000550 -0.003940
2.32395 3.64098 10.99340 0.014070 0.001462 0.005747
1.21030 0.97788 10.89241 -0.004331 -0.006617 -0.004177
4.68583 4.41840 5.11852 0.002621 0.003548 -0.005647
8.16785 7.42873 4.90087 0.006446 0.002839 -0.007801
2.00716 8.06305 9.18265 -0.010481 -0.001659 0.006520
5.89643 10.59766 9.37780 0.001756 -0.000333 0.004502
6.25173 1.46328 3.15075 0.000745 -0.001457 -0.026905
10.54161 5.67546 9.07461 -0.004463 -0.001122 0.009683
13.01604 4.87719 5.25184 -0.004246 -0.000403 0.003055
8.77777 10.87907 6.97915 -0.007716 0.005037 0.012163
10.22349 9.66704 2.75831 0.005806 -0.003307 -0.005517
1.37205 9.89567 11.98406 0.001586 -0.000748 0.001728
1.03973 5.27711 0.52986 -0.002519 -0.003130 0.001981
5.22724 10.37971 2.44572 -0.004231 -0.004289 0.009424
5.40441 11.63914 4.57913 -0.005482 -0.002845 0.005275
2.20223 9.27189 6.22929 0.004182 -0.000550 -0.008279
2.03665 7.99994 4.09855 0.005085 0.005056 -0.005300
6.51484 11.59101 6.74913 -0.001491 0.004607 0.002600
7.53636 0.10235 7.78043 -0.001749 0.004521 -0.001516
3.62606 1.73913 8.56995 0.000265 0.007112 0.002694
2.59781 13.17056 7.54451 0.004383 0.004776 0.002615
5.44638 6.23153 9.67447 0.000215 0.004054 -0.001480
8.90004 3.30497 11.97844 -0.005091 0.007758 0.000412
10.26291 7.73490 0.79684 0.002452 0.010862 -0.003435
12.01552 9.46114 0.90007 -0.000980 0.004397 -0.000553
10.25124 11.47737 11.06799 0.000977 -0.005115 0.000303
8.50861 9.73923 10.92841 0.010397 -0.001482 0.005411
1.28801 11.83797 0.15682 -0.000126 0.000814 -0.000212
1.82908 12.52877 2.48055 -0.002893 0.000155 0.009628
11.08831 13.08621 3.25926 0.001549 -0.003220 -0.000547
10.54943 12.30040 0.98020 0.001290 0.000677 -0.004757
1.48810 1.80111 7.66006 0.001573 0.001583 -0.001482
10.89903 12.23761 7.73031 0.001089 0.008945 0.001818
9.78497 1.12896 11.97039 0.006894 -0.000504 0.005692
9.13848 1.91424 0.66944 -0.001751 -0.005271 0.004220
13.26537 2.67192 1.61774 -0.003554 -0.001234 -0.004128
0.46780 1.83862 12.93341 -0.004560 -0.004709 -0.007577
8.91855 4.07114 1.15908 -0.002449 0.000186 0.002522
7.00535 5.23648 2.22147 0.003000 -0.002330 0.004192
8.49556 4.15138 6.10805 -0.003353 0.001252 -0.008607
10.39630 2.93019 5.03458 -0.000928 -0.002380 0.004611
7.23412 9.09307 7.22518 -0.001599 0.002226 -0.000943
3.12378 6.13291 7.17846 -0.002266 -0.000524 -0.005554
1.09077 10.11875 9.31124 -0.002327 -0.007361 -0.002340
13.40179 12.11336 9.97261 -0.003658 -0.003016 -0.002959
3.56993 0.29143 11.57313 -0.003725 -0.007525 0.000640
4.73460 11.64494 11.05208 0.001975 -0.005345 0.002921
13.28665 3.36005 11.25931 -0.005415 0.005838 0.008253
11.52566 3.44192 9.50292 -0.000320 0.006892 -0.006376
1.15999 4.97233 6.92809 -0.000989 -0.002933 -0.005628
2.92312 4.33333 8.53998 0.011072 -0.002005 -0.009719
11.79923 7.26306 3.76287 -0.002865 -0.001372 -0.003417
9.74132 8.43237 8.26847 0.005016 -0.006871 -0.004336
7.79798 10.63829 2.48711 -0.002613 0.011261 -0.002033
6.39878 12.54459 1.74521 -0.002477 0.005066 -0.003996
7.87701 1.43481 5.02710 0.001643 -0.004610 -0.002237
9.28498 12.98955 5.77743 -0.005594 -0.000750 -0.013035
4.06774 2.74528 3.08061 0.006899 -0.002336 -0.009141
2.84329 3.46900 1.02702 0.009256 -0.007014 -0.001592
5.80782 1.49626 12.12593 -0.006844 0.003789 0.019144
7.05125 0.84390 0.60743 -0.003339 0.000042 0.005165
11.31504 6.59325 10.41511 -0.007862 -0.002659 0.000944
3.69946 2.84394 12.31386 -0.007213 -0.000197 -0.006092
-----------------------------------------------------------------------------------
total drift: -0.003890 0.000120 0.028771
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6431668055 eV
energy without entropy= -1428.6904490864 energy(sigma->0) = -1428.65892757
d Force = 0.7125995E-04[ 0.683E-04, 0.742E-04] d Energy = 0.8278531E-04-0.115E-04
d Force =-0.2814030E+00[-0.281E+00,-0.281E+00] d Ewald =-0.2814025E+00-0.480E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6071629E-04 (-0.8365275E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5113086 magnetization
free energy = -0.142864310847E+04 energy without entropy= -0.142869041815E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1347147E-03 (-0.1705020E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5115314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
1.0032
free energy = -0.142864324319E+04 energy without entropy= -0.142869057885E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 130( 3) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.9743766E-05 (-0.4122939E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5115314 magnetization
free energy = -0.142864323344E+04 energy without entropy= -0.142869058094E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1539 2 -55.2515 3 -55.2690 4 -57.1740 5 -55.1164
6 -55.3228 7 -55.3358 8 -55.2210 9 -57.2614 10 -57.2865
11 -55.3790 12 -54.4595 13 -54.3405 14 -55.8906 15 -54.3921
16 -54.5101 17 -55.6924 18 -54.2718 19 -54.3721 20 -55.4078
21 -54.4269 22 -54.2636 23 -57.4256 24 -55.5330 25 -55.5278
26 -57.4657 27 -55.4303 28 -55.5361 29 -55.5061 30 -55.3540
31 -57.4017 32 -57.4419 33 -55.3167 34 -54.1298 35 -54.0794
36 -55.4452 37 -53.8956 38 -54.1532 39 -55.5826 40 -54.1501
41 -54.3231 42 -55.2688 43 -54.2815 44 -54.1387 45 -57.3239
46 -55.3490 47 -55.4258 48 -57.3092 49 -55.2917 50 -55.4988
51 -55.2738 52 -55.2189 53 -56.9598 54 -57.5123 55 -55.3800
56 -54.2084 57 -54.2992 58 -55.7080 59 -54.1806 60 -54.2800
61 -55.9845 62 -54.3970 63 -54.5662 64 -55.4089 65 -54.6678
66 -54.5093 67 -57.2285 68 -55.3972 69 -55.3932 70 -57.2847
71 -55.2400 72 -55.3395 73 -55.3880 74 -55.3173 75 -57.3275
76 -57.1703 77 -55.3169 78 -54.1831 79 -54.2381 80 -55.7589
81 -54.1468 82 -54.1948 83 -56.4728 84 -55.0591 85 -55.0476
86 -56.0690 87 -55.1993 88 -54.6406 89 -57.8941 90 -55.6202
91 -55.6237 92 -57.7372 93 -55.4300 94 -55.4602 95 -55.4384
96 -55.4195 97 -57.3608 98 -57.3082 99 -55.4502 100 -54.5472
101 -54.4336 102 -55.8742 103 -54.3176 104 -54.5252 105 -55.4659
106 -53.7932 107 -53.8575 108 -53.6457 109 -53.9762 110 -54.0528
111 -70.2728 112 -70.6435 113 -70.9039 114 -70.8704 115 -70.7041
116 -70.5820 117 -70.6042 118 -70.6986 119 -71.2125 120 -70.8074
121 -77.2832 122 -75.8427 123 -75.8194 124 -75.9628 125 -76.0227
126 -76.8750 127 -76.1018 128 -76.1840 129 -76.1386 130 -76.1460
131 -77.3009 132 -76.1013 133 -75.9438 134 -75.5382 135 -75.7746
136 -77.1975 137 -75.8586 138 -76.0209 139 -76.0115 140 -75.8809
141 -77.1401 142 -76.7140 143 -76.4614 144 -76.0780 145 -75.9992
146 -37.9655 147 -38.1352 148 -37.6400 149 -37.6460 150 -37.7747
151 -37.7858 152 -37.4825 153 -37.5270 154 -37.7728 155 -37.6668
156 -38.4088 157 -38.2161 158 -37.2799 159 -37.4112 160 -36.9870
161 -37.2951 162 -37.3369 163 -37.4359 164 -37.5812 165 -37.4502
166 -38.3036 167 -38.1316 168 -37.2369 169 -37.7255 170 -37.4152
171 -37.4442 172 -37.6417 173 -37.7276 174 -38.0338 175 -37.8618
176 -38.1846 177 -38.2649 178 -37.2816 179 -37.6871 180 -37.3814
181 -37.2077 182 -37.9060 183 -38.1198 184 -38.1948 185 -37.7635
186 -38.3412 187 -38.3724 188 -37.7049 189 -37.7508 190 -37.6007
191 -37.8150 192 -36.8802 193 -37.0522 194 -37.3143 195 -37.5719
196 -39.8421 197 -36.7985
E-fermi : -0.3948 XC(G=0): -7.3457 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0076 2.00000
2 -22.6848 2.00000
3 -22.6799 2.00000
4 -22.6234 2.00000
5 -22.6044 2.00000
6 -22.5694 2.00000
7 -22.5574 2.00000
8 -22.5440 2.00000
9 -22.4804 2.00000
10 -22.4507 2.00000
11 -22.4185 2.00000
12 -22.3995 2.00000
13 -22.3515 2.00000
14 -22.2931 2.00000
15 -22.2274 2.00000
16 -22.0991 2.00000
17 -22.0789 2.00000
18 -21.9897 2.00000
19 -21.9346 2.00000
20 -21.9144 2.00000
21 -21.8808 2.00000
22 -21.8626 2.00000
23 -21.8017 2.00000
24 -21.7418 2.00000
25 -21.5177 2.00000
26 -20.2953 2.00000
27 -19.9528 2.00000
28 -19.8840 2.00000
29 -19.8822 2.00000
30 -19.7797 2.00000
31 -19.7518 2.00000
32 -19.7396 2.00000
33 -19.6967 2.00000
34 -19.6544 2.00000
35 -19.3873 2.00000
36 -18.1770 2.00000
37 -18.1007 2.00000
38 -17.9801 2.00000
39 -17.9325 2.00000
40 -17.7657 2.00000
41 -17.2915 2.00000
42 -17.1344 2.00000
43 -17.1169 2.00000
44 -16.9774 2.00000
45 -16.9088 2.00000
46 -16.8514 2.00000
47 -16.7666 2.00000
48 -16.6888 2.00000
49 -16.5927 2.00000
50 -16.3999 2.00000
51 -16.0281 2.00000
52 -15.9569 2.00000
53 -15.8611 2.00000
54 -15.7565 2.00000
55 -15.6331 2.00000
56 -15.3699 2.00000
57 -15.2863 2.00000
58 -15.2493 2.00000
59 -15.0687 2.00000
60 -15.0202 2.00000
61 -15.0003 2.00000
62 -14.7871 2.00000
63 -14.7559 2.00000
64 -14.7256 2.00000
65 -14.4272 2.00000
66 -14.3373 2.00000
67 -14.2880 2.00000
68 -14.2335 2.00000
69 -14.1977 2.00000
70 -14.1801 2.00000
71 -14.0942 2.00000
72 -14.0246 2.00000
73 -13.9903 2.00000
74 -13.9747 2.00000
75 -13.9295 2.00000
76 -13.8688 2.00000
77 -13.7140 2.00000
78 -13.6389 2.00000
79 -13.4938 2.00000
80 -13.3842 2.00000
81 -13.0482 2.00000
82 -12.9257 2.00000
83 -12.8956 2.00000
84 -12.7843 2.00000
85 -12.6631 2.00000
86 -12.5748 2.00000
87 -12.5511 2.00000
88 -12.5085 2.00000
89 -12.4508 2.00000
90 -12.2907 2.00000
91 -12.1795 2.00000
92 -12.0092 2.00000
93 -11.9657 2.00000
94 -11.7540 2.00000
95 -11.7041 2.00000
96 -11.6247 2.00000
97 -11.4725 2.00000
98 -11.4570 2.00000
99 -11.3260 2.00000
100 -11.2062 2.00000
101 -11.1710 2.00000
102 -11.0726 2.00000
103 -11.0450 2.00000
104 -10.9959 2.00000
105 -10.9875 2.00000
106 -10.8980 2.00000
107 -10.8319 2.00000
108 -10.6958 2.00000
109 -10.6605 2.00000
110 -10.5744 2.00000
111 -10.5501 2.00000
112 -10.5316 2.00000
113 -10.4238 2.00000
114 -10.3799 2.00000
115 -10.3447 2.00000
116 -10.2725 2.00000
117 -10.2665 2.00000
118 -10.2084 2.00000
119 -10.1818 2.00000
120 -10.1155 2.00000
121 -10.0530 2.00000
122 -10.0057 2.00000
123 -9.9184 2.00000
124 -9.7991 2.00000
125 -9.7120 2.00000
126 -9.5786 2.00000
127 -9.4773 2.00000
128 -9.4177 2.00000
129 -9.3289 2.00000
130 -9.2181 2.00000
131 -9.1764 2.00000
132 -9.1164 2.00000
133 -9.1062 2.00000
134 -9.0454 2.00000
135 -8.9508 2.00000
136 -8.8615 2.00000
137 -8.8167 2.00000
138 -8.7991 2.00000
139 -8.7861 2.00000
140 -8.7131 2.00000
141 -8.7050 2.00000
142 -8.4684 2.00000
143 -8.4023 2.00000
144 -8.3584 2.00000
145 -8.2854 2.00000
146 -8.1472 2.00000
147 -8.1110 2.00000
148 -8.0744 2.00000
149 -8.0176 2.00000
150 -7.9038 2.00000
151 -7.8712 2.00000
152 -7.8522 2.00000
153 -7.8036 2.00000
154 -7.7789 2.00000
155 -7.7159 2.00000
156 -7.6754 2.00000
157 -7.6292 2.00000
158 -7.5758 2.00000
159 -7.5335 2.00000
160 -7.4290 2.00000
161 -7.3976 2.00000
162 -7.3443 2.00000
163 -7.3020 2.00000
164 -7.2168 2.00000
165 -7.1913 2.00000
166 -7.1567 2.00000
167 -7.1464 2.00000
168 -7.1224 2.00000
169 -7.1170 2.00000
170 -7.1057 2.00000
171 -7.0521 2.00000
172 -7.0296 2.00000
173 -7.0173 2.00000
174 -7.0012 2.00000
175 -6.9643 2.00000
176 -6.9362 2.00000
177 -6.9129 2.00000
178 -6.8928 2.00000
179 -6.8538 2.00000
180 -6.8253 2.00000
181 -6.8164 2.00000
182 -6.8015 2.00000
183 -6.7490 2.00000
184 -6.7440 2.00000
185 -6.6919 2.00000
186 -6.6820 2.00000
187 -6.6643 2.00000
188 -6.6323 2.00000
189 -6.5877 2.00000
190 -6.5671 2.00000
191 -6.5212 2.00000
192 -6.4833 2.00000
193 -6.4643 2.00000
194 -6.4382 2.00000
195 -6.3970 2.00000
196 -6.3890 2.00000
197 -6.3788 2.00000
198 -6.3633 2.00000
199 -6.3390 2.00000
200 -6.2972 2.00000
201 -6.2736 2.00000
202 -6.2253 2.00000
203 -6.1917 2.00000
204 -6.1766 2.00000
205 -6.1451 2.00000
206 -6.1221 2.00000
207 -6.1097 2.00000
208 -6.1068 2.00000
209 -6.0553 2.00000
210 -6.0227 2.00000
211 -6.0047 2.00000
212 -5.9969 2.00000
213 -5.9554 2.00000
214 -5.9433 2.00000
215 -5.9208 2.00000
216 -5.9115 2.00000
217 -5.8918 2.00000
218 -5.8688 2.00000
219 -5.8550 2.00000
220 -5.8305 2.00000
221 -5.7994 2.00000
222 -5.7719 2.00000
223 -5.7524 2.00000
224 -5.7116 2.00000
225 -5.6855 2.00000
226 -5.6813 2.00000
227 -5.6403 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3850.55031 94.84278 -2792.00902 -138.10635 2265.00177 1188.75416
Hartree 6006.52489 9683.49424 6621.13585 -284.39779 1159.60734 247.50936
E(xc) -2772.87389 -2774.59842 -2771.78275 1.09900 5.78113 5.02984
Local -10792.12734-18502.63834-12509.36505 451.59205 -3353.16824 -1353.49574
n-local -1259.53338 -1258.78826 -1258.56630 -8.35978 0.28423 -5.37810
augment 137.10482 139.35370 140.83656 -0.39698 2.27267 0.15561
Kinetic 11615.72372 11706.74648 11655.26808 -19.53420 -81.11525 -77.98510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9171210 -15.7734310 -18.6682526 1.8959553 -1.3363480 4.5900277
in kB -12.9896305 -10.2871816 -12.1751383 1.2365120 -0.8715450 2.9935433
external PRESSURE = -11.8173168 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.333E+02 -.268E+02 0.657E+02 0.348E+02 0.293E+02 -.709E+02 -.146E+01 -.247E+01 0.518E+01 -.735E-04 0.548E-03 0.638E-03
-.409E+02 -.176E+02 0.161E+02 0.467E+02 0.187E+02 -.172E+02 -.576E+01 -.102E+01 0.111E+01 0.589E-03 0.882E-03 0.125E-02
-.403E+02 0.219E+02 0.640E+02 0.426E+02 -.233E+02 -.693E+02 -.228E+01 0.140E+01 0.526E+01 0.147E-03 0.517E-03 0.115E-03
0.239E+02 -.181E+02 -.568E+02 -.263E+02 0.196E+02 0.620E+02 0.238E+01 -.141E+01 -.522E+01 -.523E-04 0.238E-03 -.107E-03
0.229E+02 0.500E+02 0.555E+02 -.230E+02 -.551E+02 -.585E+02 0.816E-01 0.505E+01 0.298E+01 0.242E-03 -.876E-04 -.312E-03
0.376E+02 0.219E+02 0.619E+02 -.411E+02 -.225E+02 -.666E+02 0.349E+01 0.622E+00 0.467E+01 0.370E-04 -.379E-03 -.258E-03
-.665E+00 -.462E+02 -.376E+02 0.580E+00 0.513E+02 0.405E+02 0.868E-01 -.507E+01 -.293E+01 -.150E-03 0.178E-03 0.260E-03
-.271E+02 -.341E+02 -.467E+02 0.304E+02 0.345E+02 0.515E+02 -.328E+01 -.470E+00 -.481E+01 -.876E-04 -.521E-04 0.399E-04
0.375E+02 -.161E+02 -.438E+02 -.394E+02 0.175E+02 0.492E+02 0.192E+01 -.147E+01 -.537E+01 -.943E-03 -.208E-03 -.389E-03
0.443E+02 -.300E+02 -.174E+02 -.491E+02 0.331E+02 0.179E+02 0.478E+01 -.314E+01 -.533E+00 -.289E-03 0.445E-04 -.120E-02
-.129E+02 0.263E+02 0.253E+02 0.149E+02 -.279E+02 -.304E+02 -.206E+01 0.160E+01 0.511E+01 0.607E-03 0.625E-03 -.878E-04
-.394E+02 0.370E+02 0.215E+02 0.443E+02 -.399E+02 -.221E+02 -.491E+01 0.295E+01 0.577E+00 0.220E-03 0.192E-03 -.197E-03
0.546E+02 0.358E+01 0.316E+02 -.601E+02 -.548E+01 -.360E+02 0.551E+01 0.189E+01 0.437E+01 -.965E-04 0.618E-03 -.350E-04
0.109E+02 -.183E+02 0.160E+02 -.139E+02 0.200E+02 -.208E+02 0.303E+01 -.176E+01 0.484E+01 0.410E-03 0.802E-03 -.769E-03
-----------------------------------------------------------------------------------------------
0.116E+02 0.412E+01 0.595E+02 0.217E-12 -.629E-12 -.739E-12 -.117E+02 -.414E+01 -.595E+02 0.301E-01 0.219E-01 0.484E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62621 5.96846 11.95894 0.008268 -0.001579 0.006677
0.31077 6.67765 12.56618 0.001513 -0.004585 0.002514
0.40267 7.94625 11.97520 -0.003000 -0.004063 -0.001889
12.79846 8.05122 10.93697 0.004328 0.005630 -0.003469
1.32511 8.89357 12.40581 -0.010620 0.004946 -0.014026
2.12725 8.49002 13.46671 0.020092 0.002498 0.023294
2.04297 7.21501 0.50659 0.006578 0.007108 0.007165
1.14016 6.25694 0.06251 -0.009873 -0.003222 -0.004967
2.87861 7.19849 1.73394 0.004871 0.001819 0.006903
3.01910 9.32747 0.76775 -0.008791 -0.024466 -0.001087
3.64157 9.10472 3.14749 0.000958 0.006239 0.016181
4.58826 10.11812 3.28680 -0.009276 -0.002892 0.003375
4.68353 10.82895 4.48485 0.007547 0.010649 -0.006215
3.82676 10.50473 5.53509 0.000669 0.001636 -0.010010
2.88200 9.47933 5.40224 -0.003992 -0.005227 -0.013583
2.78903 8.78040 4.21274 -0.004396 0.000049 0.002660
4.48368 12.29754 7.06202 -0.010607 0.000418 0.001927
5.87209 12.39626 7.09826 0.001600 -0.005758 0.003823
6.45292 0.04866 7.68477 0.002952 0.002146 0.005727
5.64182 1.05249 8.21562 -0.014758 -0.006166 -0.007464
4.24931 0.96144 8.13543 0.006451 -0.020051 -0.008449
3.67518 13.31575 7.55455 0.007330 -0.003228 0.006920
7.16083 2.06598 9.94890 0.000545 0.010743 0.006404
7.29337 3.44244 10.50110 -0.000802 -0.001869 -0.001361
6.36602 4.26459 9.85351 -0.001009 0.018315 0.005590
5.69029 3.46572 8.80949 0.000549 0.010814 0.002769
6.18234 5.60568 10.17646 -0.008507 -0.028821 -0.015308
7.04368 6.08715 11.15305 0.008463 0.020377 0.010708
7.99616 5.27454 11.77316 -0.008109 -0.005131 -0.007502
8.14271 3.92071 11.49275 0.008743 -0.000831 0.012954
8.85493 6.13072 12.61945 0.005615 0.008377 0.002090
7.25049 7.48462 11.61587 0.006867 0.003245 -0.001204
9.30123 8.58487 12.59342 0.002238 0.000069 0.004803
10.27112 8.53438 0.06308 -0.022915 -0.011816 -0.016161
11.26619 9.50109 0.11116 0.020454 0.013475 -0.006645
11.27379 10.54160 12.72299 0.001046 -0.000404 0.004257
10.27048 10.63744 11.75925 0.016279 0.007185 -0.004275
9.28650 9.65743 11.68734 -0.006254 -0.007078 -0.004047
12.61977 11.97878 0.45260 0.002402 -0.002201 0.000563
0.48455 12.10253 0.84371 0.007930 0.010785 0.008216
0.79009 12.50011 2.15159 0.005133 -0.010337 -0.029476
13.22117 12.80469 3.03135 0.012756 -0.002396 0.001421
11.89240 12.78866 2.58614 -0.018232 -0.006009 -0.034230
11.58605 12.36253 1.30919 0.008957 0.009780 0.020292
12.54318 12.32454 5.31908 -0.003793 0.002447 0.015546
12.59832 13.03300 6.60356 0.005911 0.007394 0.001244
0.19279 0.46965 6.54684 0.002728 -0.000846 -0.006930
0.68405 0.52183 5.12558 0.002726 0.008092 0.002515
0.61524 1.15076 7.68518 0.008215 -0.005684 -0.013939
13.30887 0.95308 8.82922 -0.009038 0.003239 0.027128
12.13614 0.20306 8.79871 0.007989 0.003175 -0.019140
11.76836 12.89771 7.70503 -0.008365 -0.004416 0.013061
11.43606 0.31832 10.09048 -0.007002 -0.005920 -0.008611
0.03883 1.47751 10.24416 0.007188 0.013418 -0.001365
11.90395 1.47578 12.25289 0.008999 0.009249 0.009846
10.55348 1.49633 12.64824 -0.004984 -0.002165 -0.000642
10.18784 1.94590 0.37834 0.006218 -0.001665 0.010587
11.15963 2.40704 1.26847 -0.007939 -0.004283 0.001600
12.50598 2.36024 0.89847 -0.011695 -0.006301 -0.006253
12.87906 1.88641 13.18175 -0.002341 0.002557 0.011758
9.76183 3.40003 3.03207 -0.006925 0.005721 0.013707
8.79928 4.03485 2.23810 0.020215 -0.010842 0.023716
7.73310 4.70940 2.84026 -0.002943 0.005341 -0.000838
7.61705 4.75416 4.22809 0.001984 -0.015126 0.003483
8.57433 4.10269 5.01922 0.009746 -0.007043 -0.017085
9.63494 3.42555 4.43004 -0.007003 0.010207 -0.030695
5.38343 5.36845 5.40582 -0.009136 -0.010539 -0.004799
5.10687 6.50668 6.35644 -0.003629 0.000403 0.005856
6.21500 7.36212 6.34841 -0.002322 -0.009966 -0.008340
7.16322 6.87359 5.32485 -0.014435 0.002729 0.009750
6.35992 8.44198 7.21566 -0.002690 0.004911 0.005224
5.29090 8.64726 8.07611 0.007816 -0.012460 -0.019023
4.14014 7.85679 8.03979 -0.006155 0.008105 0.005589
4.01611 6.75425 7.19128 -0.004254 -0.005381 -0.010413
3.14030 8.47242 8.95970 0.013230 -0.008276 -0.010237
5.09068 9.74714 9.04830 -0.011514 -0.006320 0.001259
3.03199 10.76031 10.03740 -0.005288 0.021670 0.015656
1.66742 10.91712 9.76999 0.008933 -0.005780 0.000498
1.00082 12.08506 10.12997 -0.011322 0.017533 0.003149
1.70754 13.16067 10.67558 0.005934 -0.002143 0.001251
3.03812 12.96124 11.05769 0.006791 -0.003585 0.001075
3.69347 11.76507 10.76531 -0.014240 0.005537 0.001969
1.52793 3.59530 10.04920 -0.031730 -0.008449 -0.023114
0.11726 3.05239 10.24287 0.004432 -0.004379 -0.038708
12.57990 3.59287 9.27423 0.002006 0.001160 0.007388
12.96566 4.29489 8.18262 -0.019102 -0.013537 0.024580
0.89998 4.49700 7.87415 0.023160 0.013638 -0.029473
1.87145 4.13458 8.74221 -0.023619 -0.013232 0.009416
11.08382 5.87399 7.98898 0.001584 0.004596 -0.010391
10.86989 6.99535 7.06866 -0.012034 0.010002 -0.003880
11.50312 6.70143 5.85219 0.003499 -0.015873 0.007459
12.28290 5.45206 6.03710 0.006433 -0.004871 -0.016165
11.37318 7.52038 4.73333 -0.007197 0.002402 -0.006153
10.61948 8.67015 4.94657 0.001127 -0.005803 0.006935
10.10390 9.00877 6.19948 -0.009168 0.006655 0.006375
10.18720 8.17988 7.30582 0.007103 -0.022180 0.015391
9.32776 10.25707 6.07393 0.008699 -0.009849 -0.032305
10.08439 9.65146 3.96672 -0.005829 0.001330 -0.001403
8.61145 11.68739 4.18711 0.007797 -0.004746 0.002601
7.82526 11.57966 3.03594 0.000201 0.001969 0.003788
7.04729 12.65794 2.61240 0.004573 0.014132 0.018452
7.05865 0.37815 3.35415 -0.001183 -0.010311 -0.002265
7.88733 0.49637 4.47623 -0.006902 0.008450 0.001358
8.66385 12.89940 4.88835 0.008864 0.000308 0.006553
5.60456 1.73711 1.95783 -0.005491 -0.000420 0.016884
4.42582 2.47798 2.08519 0.004586 -0.000714 0.002219
3.75512 2.87629 0.93179 -0.006619 0.006789 0.001898
4.24077 2.53145 13.20432 -0.006104 -0.003998 0.037866
5.41769 1.79018 13.10151 0.002386 -0.003973 0.001478
6.11933 1.39995 0.70414 0.015861 -0.012080 -0.010406
12.08981 6.85314 11.03454 0.007253 0.017116 -0.006811
3.38105 8.51706 1.87927 -0.005270 -0.004401 -0.017107
6.20086 2.15960 8.90751 0.002447 0.007518 0.006738
8.43668 7.47003 12.39236 0.005786 0.008853 -0.001987
13.38779 13.01602 4.43136 -0.002662 -0.003289 0.007542
12.26222 1.05845 10.93643 0.004643 -0.006347 -0.005630
6.69266 5.62623 4.89393 0.000553 0.016295 0.002641
3.73724 9.64234 9.49436 0.010023 -0.006026 -0.001960
12.04154 5.03095 7.38948 -0.000481 0.002303 -0.010975
9.29722 10.56516 4.71009 -0.006840 0.000946 0.004320
3.80061 11.12504 6.75847 0.017856 0.028477 0.007929
12.20998 4.84268 12.20098 -0.002745 -0.006559 0.008398
12.55394 8.95227 10.14693 -0.001662 -0.015406 0.005018
3.06692 6.27767 2.51434 -0.002653 0.001099 0.004911
3.34015 10.49457 0.61136 0.006500 0.018692 -0.001577
12.30794 11.48049 12.73196 -0.002576 -0.000822 0.011082
7.70555 1.04254 10.32429 0.005714 -0.008208 0.008682
4.85809 3.84498 7.99640 0.003301 -0.003519 -0.004499
9.76698 5.77008 13.34610 0.006761 -0.000476 0.003919
6.55848 8.46174 11.37198 0.005635 0.001599 0.001298
10.91248 2.79250 2.57901 -0.020436 0.001472 -0.024693
11.92425 11.29857 5.07086 0.001399 -0.004342 -0.007462
1.52612 1.24887 4.63105 0.002650 -0.004624 0.002929
10.32217 13.33325 10.33773 -0.006133 -0.000024 -0.002695
2.32431 3.64048 10.99264 0.029584 0.002663 0.023724
1.20998 0.97775 10.89249 -0.000874 -0.009897 -0.003027
4.68550 4.41837 5.11799 0.005265 0.009152 -0.002403
8.16754 7.42855 4.90074 0.012490 0.006536 -0.011360
2.00697 8.06288 9.18269 -0.016407 -0.003300 0.007948
5.89604 10.59753 9.37769 0.008399 0.006655 0.006691
6.25214 1.46356 3.15061 0.005297 -0.005425 -0.022625
10.54159 5.67551 9.07470 -0.008405 -0.003730 0.017412
13.01582 4.87679 5.25167 -0.007778 0.003265 0.007137
8.77778 10.87902 6.97926 -0.011820 0.008707 0.018970
10.22347 9.66683 2.75860 0.005065 -0.001893 -0.012376
1.37216 9.89547 11.98407 0.002174 -0.002635 0.002716
1.03965 5.27720 0.53030 -0.002521 -0.002278 0.001558
5.22729 10.37972 2.44583 -0.003194 -0.003464 0.008916
5.40447 11.63927 4.57942 -0.005977 -0.003845 0.004684
2.20215 9.27239 6.22945 0.002022 -0.001071 -0.006540
2.03639 8.00036 4.09864 0.005796 0.006009 -0.005110
6.51493 11.59117 6.74932 -0.001888 0.005812 0.002872
7.53639 0.10262 7.78063 0.000312 0.003925 -0.001380
3.62632 1.73938 8.57014 -0.003242 0.011295 0.005440
2.59790 13.17074 7.54470 0.005418 0.005343 0.002758
5.44694 6.23189 9.67401 -0.000485 0.005461 -0.001792
8.89974 3.30516 11.97902 -0.007175 0.008827 -0.001324
10.26284 7.73545 0.79690 0.003162 0.009800 -0.001863
12.01550 9.46148 0.90022 0.000291 0.004859 0.000320
10.25199 11.47726 11.06748 0.001469 -0.004549 -0.000079
8.50944 9.73930 10.92799 0.009313 -0.001432 0.003874
1.28835 11.83788 0.15661 -0.002042 0.002294 0.003632
1.82930 12.52871 2.48085 -0.004055 0.000112 0.009349
11.08848 13.08626 3.25899 0.001771 -0.002754 -0.000291
10.54993 12.30056 0.97970 -0.000287 0.000759 -0.004553
1.48824 1.80089 7.66012 -0.002543 -0.001708 -0.001192
10.89886 12.23785 7.73016 0.002497 0.009932 0.001386
9.78482 1.12893 11.97023 0.007167 -0.000348 0.006340
9.13844 1.91427 0.66953 -0.002691 -0.005749 0.003145
13.26510 2.67186 1.61783 -0.000953 -0.000640 -0.003462
0.46760 1.83841 12.93327 -0.004605 -0.004876 -0.007447
8.91835 4.07108 1.15894 -0.002872 0.001150 -0.005772
7.00519 5.23623 2.22126 0.000475 -0.000647 0.003019
8.49529 4.15155 6.10771 -0.004430 0.001889 -0.002864
10.39609 2.93052 5.03446 0.003782 -0.005483 0.008646
7.23379 9.09294 7.22486 -0.002659 0.002095 -0.000752
3.12337 6.13279 7.17810 -0.000028 0.001416 -0.005407
1.09061 10.11853 9.31125 -0.004466 -0.009061 -0.003896
13.40160 12.11324 9.97256 -0.002637 -0.004141 -0.003252
3.56967 0.29124 11.57318 -0.004236 -0.009282 -0.000021
4.73429 11.64465 11.05210 0.006131 -0.005876 0.004134
13.28698 3.36003 11.25918 -0.006606 0.007419 0.013296
11.52566 3.44211 9.50307 0.003331 0.007340 -0.007024
1.15986 4.97188 6.92753 -0.004053 -0.007263 0.003622
2.92294 4.33257 8.53926 0.019215 -0.000304 -0.012695
11.79890 7.26286 3.76295 -0.003434 -0.001542 -0.001408
9.74135 8.43227 8.26873 0.006294 -0.007334 -0.009701
7.79797 10.63844 2.48723 -0.002389 0.009108 -0.002479
6.39898 12.54466 1.74531 -0.004365 0.004862 -0.006600
7.87729 1.43479 5.02715 0.001860 -0.004489 -0.001714
9.28515 12.98956 5.77751 -0.006769 -0.001365 -0.014368
4.06836 2.74559 3.08106 0.008337 -0.003570 -0.011244
2.84340 3.46914 1.02759 0.010048 -0.007863 -0.000375
5.80712 1.49594 12.12595 -0.006842 0.003564 0.019905
7.05107 0.84369 0.60732 -0.006888 0.002523 0.005231
11.31527 6.59302 10.41534 -0.011088 -0.004768 -0.000837
3.69900 2.84348 12.31438 -0.010259 0.001302 -0.008900
-----------------------------------------------------------------------------------
total drift: -0.002589 0.005217 0.030529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6432334415 eV
energy without entropy= -1428.6905809424 energy(sigma->0) = -1428.65901594
d Force = 0.6753385E-04[-0.156E-05, 0.137E-03] d Energy = 0.6663599E-04 0.898E-06
d Force =-0.5625923E+00[-0.562E+00,-0.563E+00] d Ewald =-0.5625930E+00 0.760E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1626220E-03 (-0.1038593E-01)
number of electron 692.0000016 magnetization
augmentation part 29.5116777 magnetization
free energy = -0.142864340581E+04 energy without entropy= -0.142869073450E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1638457E-03 (-0.2080337E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5117674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
1.0177
free energy = -0.142864356965E+04 energy without entropy= -0.142869090161E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 3) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1062619E-04 (-0.5079404E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5116994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
0.9791 2.0805
free energy = -0.142864355903E+04 energy without entropy= -0.142869088750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 131( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8384741E-06 (-0.2426195E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5116994 magnetization
free energy = -0.142864355987E+04 energy without entropy= -0.142869084726E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1536 2 -55.2512 3 -55.2689 4 -57.1741 5 -55.1167
6 -55.3232 7 -55.3359 8 -55.2209 9 -57.2614 10 -57.2866
11 -55.3786 12 -54.4590 13 -54.3398 14 -55.8905 15 -54.3917
16 -54.5099 17 -55.6930 18 -54.2720 19 -54.3721 20 -55.4080
21 -54.4271 22 -54.2640 23 -57.4255 24 -55.5332 25 -55.5276
26 -57.4659 27 -55.4307 28 -55.5370 29 -55.5066 30 -55.3542
31 -57.4020 32 -57.4420 33 -55.3166 34 -54.1299 35 -54.0795
36 -55.4456 37 -53.8958 38 -54.1530 39 -55.5824 40 -54.1492
41 -54.3224 42 -55.2686 43 -54.2815 44 -54.1384 45 -57.3240
46 -55.3489 47 -55.4253 48 -57.3090 49 -55.2917 50 -55.4985
51 -55.2731 52 -55.2185 53 -56.9595 54 -57.5126 55 -55.3796
56 -54.2078 57 -54.2985 58 -55.7076 59 -54.1804 60 -54.2799
61 -55.9848 62 -54.3965 63 -54.5653 64 -55.4084 65 -54.6678
66 -54.5099 67 -57.2281 68 -55.3974 69 -55.3936 70 -57.2847
71 -55.2407 72 -55.3400 73 -55.3884 74 -55.3173 75 -57.3270
76 -57.1709 77 -55.3171 78 -54.1830 79 -54.2381 80 -55.7593
81 -54.1474 82 -54.1953 83 -56.4732 84 -55.0599 85 -55.0475
86 -56.0683 87 -55.1995 88 -54.6405 89 -57.8936 90 -55.6203
91 -55.6241 92 -57.7382 93 -55.4306 94 -55.4602 95 -55.4388
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3851.35309 94.02620 -2789.94794 -137.91759 2265.09582 1189.38298
Hartree 6006.24121 9682.98514 6622.33124 -284.26434 1159.62787 247.82705
E(xc) -2772.88505 -2774.60848 -2771.78716 1.09941 5.78176 5.03105
Local -10791.14646-18501.33393-12512.49479 451.26690 -3353.26110 -1354.38814
n-local -1259.54348 -1258.79157 -1258.59137 -8.36098 0.28451 -5.38503
augment 137.10575 139.35105 140.83504 -0.39681 2.27214 0.15479
Kinetic 11615.85240 11706.75920 11655.24319 -19.52929 -81.15426 -78.00321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9143374 -15.7980133 -18.5974116 1.8973000 -1.3532639 4.6194830
in kB -12.9878151 -10.3032138 -12.1289370 1.2373890 -0.8825773 3.0127536
external PRESSURE = -11.8066553 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.117E+02 0.413E+01 0.596E+02 0.748E-12 0.526E-12 0.675E-13 -.117E+02 -.410E+01 -.595E+02 -.314E-01 -.222E-01 -.308E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62642 5.96818 11.95927 0.005804 -0.000010 0.004094
0.31090 6.67754 12.56633 0.003953 -0.006904 0.006700
0.40278 7.94603 11.97525 -0.000723 -0.001492 -0.001125
12.79855 8.05092 10.93703 0.007372 -0.000064 0.001756
1.32527 8.89336 12.40585 -0.010467 0.004073 -0.011574
2.12733 8.48999 13.46701 0.018655 0.002917 0.018876
2.04295 7.21504 0.50699 0.008044 0.008267 0.007026
1.14011 6.25700 0.06286 -0.008049 -0.004945 -0.003918
2.87868 7.19869 1.73437 0.000739 0.000920 0.003682
3.01932 9.32745 0.76791 -0.007590 -0.013197 -0.003337
3.64151 9.10499 3.14772 0.001535 0.007789 0.016663
4.58822 10.11836 3.28695 -0.008271 -0.004793 0.003056
4.68361 10.82917 4.48493 0.003254 0.009043 -0.003364
3.82668 10.50509 5.53513 0.001534 -0.000763 -0.013978
2.88173 9.47978 5.40230 0.000481 -0.002156 -0.013063
2.78874 8.78088 4.21287 -0.001611 -0.000520 0.000223
4.48377 12.29771 7.06233 -0.007692 0.001844 -0.000478
5.87224 12.39648 7.09849 -0.001597 -0.006448 0.004188
6.45303 0.04883 7.68510 0.000906 0.002896 0.003648
5.64195 1.05272 8.21580 -0.012138 -0.007657 -0.004888
4.24949 0.96162 8.13577 0.004937 -0.016887 -0.008986
3.67534 13.31602 7.55486 0.004339 -0.008398 0.004855
7.16075 2.06612 9.94950 0.001773 0.003561 0.007633
7.29321 3.44260 10.50140 0.004560 0.001162 0.003663
6.36620 4.26488 9.85350 0.000347 0.014330 0.005701
5.69079 3.46590 8.80943 -0.002131 0.011892 0.003340
6.18268 5.60596 10.17617 -0.006628 -0.022921 -0.010489
7.04400 6.08758 11.15290 0.005844 0.018388 0.008086
7.99624 5.27486 11.77327 -0.008468 -0.000801 -0.006489
8.14256 3.92096 11.49312 0.005922 -0.000929 0.010545
8.85510 6.13115 12.61951 0.004867 0.008672 0.001485
7.25094 7.48513 11.61552 0.007437 0.004148 0.001102
9.30175 8.58534 12.59325 -0.001715 -0.004296 0.001051
10.27132 8.53479 0.06298 -0.016808 -0.005567 -0.014595
11.26655 9.50149 0.11111 0.014283 0.006966 -0.006942
11.27436 10.54166 12.72275 0.004885 0.006094 0.005155
10.27134 10.63749 11.75877 0.012319 0.004202 -0.002123
9.28728 9.65752 11.68686 -0.002228 -0.002623 -0.001058
12.62028 11.97894 0.45245 0.005059 -0.000937 0.006182
0.48504 12.10265 0.84375 0.006103 0.006824 -0.001369
0.79037 12.50006 2.15156 0.009273 -0.008340 -0.021375
13.22146 12.80460 3.03132 0.006712 -0.000400 -0.002811
11.89262 12.78883 2.58573 -0.011691 -0.004248 -0.019500
11.58655 12.36274 1.30899 0.002529 0.006882 0.010257
12.54318 12.32454 5.31881 -0.005986 -0.000643 0.020372
12.59832 13.03290 6.60340 0.001196 0.006145 0.004481
0.19280 0.46943 6.54676 0.004672 0.000787 -0.005202
0.68419 0.52162 5.12560 0.002200 0.008720 0.005233
0.61529 1.15042 7.68516 0.009561 -0.001462 -0.010943
13.30877 0.95292 8.82924 -0.003865 0.005849 0.023888
12.13603 0.20304 8.79864 0.008053 0.005493 -0.016713
11.76827 12.89784 7.70496 -0.006912 -0.006837 0.006488
11.43586 0.31857 10.09034 -0.007648 -0.008560 -0.009819
0.03877 1.47753 10.24420 0.004470 0.007783 -0.006397
11.90379 1.47579 12.25280 0.006224 0.007931 0.009957
10.55328 1.49623 12.64811 -0.001556 -0.000107 0.001143
10.18775 1.94585 0.37822 0.002631 -0.002854 0.009743
11.15944 2.40700 1.26833 -0.004969 -0.003863 -0.001798
12.50583 2.36020 0.89840 -0.012747 -0.007001 -0.005235
12.87884 1.88624 13.18175 0.001286 0.004012 0.009774
9.76165 3.40018 3.03186 -0.006444 0.004914 0.011761
8.79902 4.03489 2.23783 0.024517 -0.013474 0.027367
7.73289 4.70930 2.84000 -0.002129 0.004995 -0.000157
7.61684 4.75403 4.22777 -0.001681 -0.010576 0.003293
8.57409 4.10282 5.01892 0.010922 -0.007814 -0.015687
9.63476 3.42581 4.42985 -0.003119 0.006932 -0.032810
5.38303 5.36838 5.40541 -0.004442 -0.006227 -0.002923
5.10654 6.50665 6.35621 -0.003860 -0.002880 0.003127
6.21471 7.36202 6.34808 -0.006869 -0.008421 -0.004481
7.16274 6.87355 5.32452 -0.003844 0.000737 0.005690
6.35945 8.44193 7.21536 0.002304 0.003730 0.003819
5.29054 8.64712 8.07587 0.004725 -0.011195 -0.017087
4.13968 7.85672 8.03957 -0.002498 0.005515 0.002444
4.01567 6.75421 7.19091 -0.004411 -0.004921 -0.007312
3.14003 8.47227 8.95960 0.005243 -0.011395 -0.008606
5.09032 9.74705 9.04814 -0.008067 -0.007305 0.000867
3.03177 10.75998 10.03740 -0.008177 0.023838 0.015199
1.66724 10.91683 9.76987 0.006465 -0.000648 0.002870
1.00057 12.08485 10.12990 -0.008380 0.015507 0.003125
1.70726 13.16046 10.67565 0.006758 -0.003897 -0.000368
3.03787 12.96094 11.05777 0.005680 -0.003832 -0.000293
3.69318 11.76469 10.76533 -0.012993 0.009285 0.003624
1.52816 3.59481 10.04868 -0.028230 -0.007263 -0.016543
0.11740 3.05228 10.24262 0.005332 -0.003949 -0.028077
12.58004 3.59284 9.27433 -0.005559 -0.000994 0.009073
12.96564 4.29468 8.18272 -0.017569 -0.006883 0.015621
0.89991 4.49662 7.87373 0.020818 0.012989 -0.029630
1.87136 4.13383 8.74158 -0.016929 -0.009197 0.009662
11.08370 5.87386 7.98906 0.002820 0.002395 -0.005436
10.86967 6.99519 7.06881 -0.008994 0.004336 -0.007449
11.50287 6.70106 5.85231 0.003111 -0.011825 0.003934
12.28285 5.45178 6.03689 -0.002597 -0.001078 -0.002034
11.37283 7.52008 4.73350 -0.006338 0.003300 -0.008888
10.61926 8.67000 4.94668 0.000538 -0.006451 0.008905
10.10374 9.00873 6.19954 -0.007703 -0.000889 0.011248
10.18705 8.17963 7.30590 0.004812 -0.014823 0.014834
9.32765 10.25694 6.07394 0.001473 0.000153 -0.016352
10.08410 9.65138 3.96694 -0.001005 -0.001240 -0.006119
8.61145 11.68738 4.18729 0.007760 -0.003937 0.003860
7.82529 11.57972 3.03618 -0.001858 0.005190 0.001497
7.04743 12.65810 2.61259 0.003743 0.008259 0.014473
7.05886 0.37820 3.35428 -0.002746 -0.004196 -0.002436
7.88749 0.49635 4.47642 -0.007078 0.006762 -0.000360
8.66394 12.89934 4.88854 0.006325 0.002608 0.004188
5.60479 1.73714 1.95795 -0.004482 -0.002626 0.008862
4.42623 2.47799 2.08558 -0.002073 0.003972 0.003654
3.75511 2.87629 0.93247 -0.004157 0.004014 -0.001641
4.24028 2.53108 13.20500 -0.005698 -0.000914 0.026570
5.41724 1.78988 13.10165 0.000579 -0.003074 0.008029
6.11918 1.39980 0.70409 0.015878 -0.012289 -0.009868
12.09002 6.85281 11.03472 0.005775 0.015569 -0.006672
3.38123 8.51718 1.87952 -0.005527 -0.002814 -0.018149
6.20106 2.15971 8.90789 0.001004 0.008091 0.003212
8.43707 7.47058 12.39215 0.005626 0.002050 -0.001413
13.38798 13.01598 4.43134 -0.005695 -0.007085 0.001782
12.26212 1.05848 10.93635 0.003068 -0.004842 -0.004601
6.69235 5.62609 4.89355 -0.001051 0.020274 0.005348
3.73695 9.64211 9.49427 0.012468 -0.005926 -0.001915
12.04156 5.03085 7.38964 -0.002024 0.003311 -0.013813
9.29706 10.56517 4.71030 -0.004966 -0.002368 0.000059
3.80082 11.12524 6.75845 0.015663 0.030821 0.014373
12.21012 4.84245 12.20147 -0.002345 -0.006593 0.007588
12.55403 8.95184 10.14703 -0.003913 -0.009706 0.000539
3.06665 6.27800 2.51495 -0.000480 -0.001682 0.006475
3.34041 10.49469 0.61132 0.003369 0.006206 0.000381
12.30860 11.48064 12.73203 -0.005158 -0.004004 0.001849
7.70516 1.04254 10.32527 0.003950 -0.002115 0.005683
4.85878 3.84519 7.99616 0.002746 -0.005149 -0.004327
9.76702 5.77040 13.34631 0.005971 0.000734 0.002910
6.55912 8.46241 11.37168 0.003596 0.000128 0.000301
10.91227 2.79258 2.57860 -0.022922 0.004133 -0.015521
11.92416 11.29855 5.07062 0.003781 -0.000969 -0.007972
1.52635 1.24861 4.63125 0.004760 -0.001985 0.000608
10.32187 13.33363 10.33743 -0.005268 -0.000468 -0.001416
2.32491 3.63995 10.99199 0.021532 0.003167 0.016115
1.20964 0.97754 10.89256 0.004023 -0.010245 -0.000924
4.68517 4.41841 5.11740 0.000688 0.003043 -0.001486
8.16729 7.42839 4.90051 0.006524 0.004688 -0.008337
2.00665 8.06267 9.18278 -0.011252 -0.001534 0.006389
5.89568 10.59743 9.37761 0.006550 0.003973 0.005248
6.25262 1.46383 3.15030 0.011602 -0.009468 -0.011060
10.54152 5.67554 9.07492 -0.006865 -0.004564 0.013993
13.01552 4.87640 5.25154 -0.002139 0.000568 0.001407
8.77770 10.87904 6.97951 -0.005637 0.001200 0.008070
10.22349 9.66659 2.75882 0.002810 0.000649 -0.010574
1.37229 9.89524 11.98410 0.002313 -0.002357 0.002327
1.03955 5.27727 0.53079 -0.002608 -0.001129 0.000637
5.22732 10.37970 2.44602 -0.002253 -0.002879 0.007529
5.40449 11.63938 4.57976 -0.003367 -0.001589 0.003812
2.20209 9.27292 6.22958 -0.000462 -0.001787 -0.004564
2.03615 8.00086 4.09871 0.004965 0.005320 -0.005048
6.51502 11.59138 6.74955 -0.001138 0.005392 0.002419
7.53643 0.10293 7.78083 0.003205 0.003542 -0.000970
3.62657 1.73972 8.57038 -0.003179 0.010237 0.005223
2.59803 13.17098 7.54494 0.006751 0.005985 0.002949
5.44755 6.23231 9.67351 -0.000766 0.004713 -0.001890
8.89935 3.30542 11.97963 -0.005719 0.007457 -0.000869
10.26278 7.73613 0.79694 0.003038 0.007240 0.000065
12.01548 9.46189 0.90039 0.003099 0.005305 0.002275
10.25281 11.47712 11.06693 0.002226 -0.001502 -0.001906
8.51040 9.73936 10.92755 0.005313 -0.001260 -0.000066
1.28872 11.83779 0.15640 -0.003393 0.003763 0.007041
1.82951 12.52864 2.48125 -0.005077 -0.000277 0.007457
11.08868 13.08629 3.25869 0.002489 -0.002775 -0.001904
10.55047 12.30074 0.97913 0.001642 0.001138 -0.002916
1.48836 1.80065 7.66017 -0.006011 -0.004619 -0.001525
10.89870 12.23817 7.73002 0.000910 0.008631 0.001444
9.78470 1.12890 11.97010 0.005130 -0.001197 0.004990
9.13838 1.91425 0.66966 -0.002240 -0.006043 0.001913
13.26481 2.67179 1.61791 -0.000156 -0.000636 -0.004186
0.46734 1.83814 12.93308 -0.005064 -0.004579 -0.006223
8.91811 4.07101 1.15874 -0.002706 0.001379 -0.008728
7.00503 5.23596 2.22105 -0.003136 0.002123 0.000382
8.49497 4.15176 6.10732 -0.004289 0.001831 -0.000259
10.39589 2.93085 5.03440 0.003523 -0.005166 0.007744
7.23342 9.09281 7.22450 -0.003723 0.002163 -0.000187
3.12293 6.13267 7.17767 0.001135 0.002216 -0.005429
1.09040 10.11822 9.31123 -0.004914 -0.009423 -0.004761
13.40138 12.11309 9.97248 -0.003475 -0.004441 -0.003651
3.56937 0.29098 11.57323 -0.003536 -0.009690 0.000094
4.73400 11.64429 11.05215 0.005795 -0.005753 0.004033
13.28729 3.36006 11.25912 -0.005027 0.006497 0.009381
11.52567 3.44236 9.50318 0.006386 0.007128 -0.006518
1.15968 4.97134 6.92695 -0.004524 -0.007605 0.005589
2.92288 4.33174 8.53839 0.018349 -0.000633 -0.012172
11.79852 7.26262 3.76303 -0.004178 -0.001318 0.000465
9.74143 8.43209 8.26895 0.006366 -0.007801 -0.011386
7.79794 10.63867 2.48734 -0.002356 0.006396 -0.003345
6.39916 12.54477 1.74538 -0.003011 0.005482 -0.004550
7.87760 1.43474 5.02720 0.001703 -0.001524 0.000081
9.28528 12.98955 5.77751 -0.004574 -0.001440 -0.010756
4.06909 2.74590 3.08147 0.008535 -0.003934 -0.010193
2.84359 3.46923 1.02820 0.006802 -0.005951 0.001357
5.80632 1.49562 12.12611 -0.005655 0.002696 0.015815
7.05083 0.84348 0.60725 -0.005249 0.002095 0.004298
11.31544 6.59273 10.41557 -0.011276 -0.005328 -0.001049
3.69842 2.84298 12.31487 -0.009020 0.000637 -0.003935
-----------------------------------------------------------------------------------
total drift: 0.000767 0.003416 0.041972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6435598652 eV
energy without entropy= -1428.6908472586 energy(sigma->0) = -1428.65932233
d Force = 0.3082617E-03[ 0.248E-03, 0.369E-03] d Energy = 0.3264238E-03-0.182E-04
d Force =-0.4416543E+00[-0.441E+00,-0.442E+00] d Ewald =-0.4416561E+00 0.178E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000326 1 .order -0.000308 -0.000369 -0.000248
(g-gl).g = 0.272E-02 g.g = 0.252E-02 gl.gl = 0.166E-02
g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho =-0.699E-05
gamma = 1.64137
trial = 0.14665
opt step = 0.44786 (harmonic = 0.44786) maximal distance =0.00298630
next E = -1428.643796 (d E = -0.00056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3082306E-03 (-0.4429165E-01)
number of electron 692.0000016 magnetization
augmentation part 29.5121953 magnetization
free energy = -0.142864325080E+04 energy without entropy= -0.142869055058E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.7400500E-03 (-0.9200085E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5123988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9672
0.9672
free energy = -0.142864399085E+04 energy without entropy= -0.142869124850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 3) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.5080856E-04 (-0.2089597E-04)
number of electron 692.0000016 magnetization
augmentation part 29.5122382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
0.9752 2.0145
free energy = -0.142864394004E+04 energy without entropy= -0.142869120351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 4) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3872410E-06 (-0.1088521E-04)
number of electron 692.0000016 magnetization
augmentation part 29.5121235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
2.2634 0.9286 0.9286
free energy = -0.142864393965E+04 energy without entropy= -0.142869108869E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 132( 5) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4277681E-06 (-0.1984861E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5121235 magnetization
free energy = -0.142864394008E+04 energy without entropy= -0.142869112707E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1535 2 -55.2510 3 -55.2685 4 -57.1740 5 -55.1168
6 -55.3234 7 -55.3357 8 -55.2208 9 -57.2619 10 -57.2866
11 -55.3789 12 -54.4591 13 -54.3397 14 -55.8913 15 -54.3918
16 -54.5102 17 -55.6943 18 -54.2724 19 -54.3723 20 -55.4082
21 -54.4278 22 -54.2648 23 -57.4253 24 -55.5334 25 -55.5276
26 -57.4660 27 -55.4310 28 -55.5375 29 -55.5068 30 -55.3542
31 -57.4019 32 -57.4418 33 -55.3159 34 -54.1297 35 -54.0793
36 -55.4453 37 -53.8962 38 -54.1525 39 -55.5809 40 -54.1476
41 -54.3214 42 -55.2672 43 -54.2808 44 -54.1366 45 -57.3240
46 -55.3483 47 -55.4244 48 -57.3089 49 -55.2913 50 -55.4976
51 -55.2723 52 -55.2177 53 -56.9590 54 -57.5130 55 -55.3783
56 -54.2066 57 -54.2972 58 -55.7068 59 -54.1795 60 -54.2790
61 -55.9852 62 -54.3964 63 -54.5646 64 -55.4083 65 -54.6675
66 -54.5103 67 -57.2284 68 -55.3982 69 -55.3944 70 -57.2846
71 -55.2413 72 -55.3406 73 -55.3895 74 -55.3182 75 -57.3272
76 -57.1717 77 -55.3181 78 -54.1835 79 -54.2386 80 -55.7603
81 -54.1483 82 -54.1960 83 -56.4739 84 -55.0611 85 -55.0471
86 -56.0679 87 -55.2002 88 -54.6413 89 -57.8929 90 -55.6205
91 -55.6245 92 -57.7399 93 -55.4309 94 -55.4601 95 -55.4394
96 -55.4202 97 -57.3603 98 -57.3099 99 -55.4510 100 -54.5475
101 -54.4339 102 -55.8748 103 -54.3180 104 -54.5250 105 -55.4641
106 -53.7900 107 -53.8551 108 -53.6435 109 -53.9734 110 -54.0501
111 -70.2718 112 -70.6452 113 -70.9045 114 -70.8688 115 -70.7055
116 -70.5811 117 -70.6027 118 -70.7012 119 -71.2101 120 -70.8116
121 -77.2859 122 -75.8430 123 -75.8207 124 -75.9636 125 -76.0203
126 -76.8734 127 -76.1000 128 -76.1844 129 -76.1390 130 -76.1454
131 -77.3016 132 -76.1003 133 -75.9438 134 -75.5370 135 -75.7739
136 -77.1998 137 -75.8602 138 -76.0187 139 -76.0097 140 -75.8812
141 -77.1408 142 -76.7118 143 -76.4674 144 -76.0731 145 -76.0004
146 -37.9657 147 -38.1333 148 -37.6410 149 -37.6482 150 -37.7767
151 -37.7872 152 -37.4836 153 -37.5291 154 -37.7720 155 -37.6665
156 -38.4086 157 -38.2178 158 -37.2838 159 -37.4141 160 -36.9906
161 -37.3010 162 -37.3316 163 -37.4323 164 -37.5800 165 -37.4478
166 -38.3001 167 -38.1312 168 -37.2368 169 -37.7235 170 -37.4154
171 -37.4433 172 -37.6436 173 -37.7304 174 -38.0364 175 -37.8624
176 -38.1846 177 -38.2640 178 -37.2813 179 -37.6867 180 -37.3824
181 -37.2075 182 -37.9037 183 -38.1181 184 -38.1960 185 -37.7620
186 -38.3396 187 -38.3704 188 -37.7079 189 -37.7495 190 -37.6041
191 -37.8183 192 -36.8777 193 -37.0549 194 -37.3171 195 -37.5715
196 -39.8411 197 -36.7920
E-fermi : -0.3938 XC(G=0): -7.3456 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0055 2.00000
2 -22.6880 2.00000
3 -22.6835 2.00000
4 -22.6225 2.00000
5 -22.6066 2.00000
6 -22.5681 2.00000
7 -22.5608 2.00000
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9 -22.4850 2.00000
10 -22.4497 2.00000
11 -22.4162 2.00000
12 -22.3972 2.00000
13 -22.3504 2.00000
14 -22.2941 2.00000
15 -22.2285 2.00000
16 -22.0965 2.00000
17 -22.0783 2.00000
18 -21.9843 2.00000
19 -21.9351 2.00000
20 -21.9118 2.00000
21 -21.8785 2.00000
22 -21.8636 2.00000
23 -21.8009 2.00000
24 -21.7443 2.00000
25 -21.5125 2.00000
26 -20.2930 2.00000
27 -19.9529 2.00000
28 -19.8855 2.00000
29 -19.8814 2.00000
30 -19.7811 2.00000
31 -19.7526 2.00000
32 -19.7403 2.00000
33 -19.6960 2.00000
34 -19.6554 2.00000
35 -19.3875 2.00000
36 -18.1772 2.00000
37 -18.1004 2.00000
38 -17.9793 2.00000
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42 -17.1356 2.00000
43 -17.1183 2.00000
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48 -16.6896 2.00000
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50 -16.3998 2.00000
51 -16.0294 2.00000
52 -15.9575 2.00000
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55 -15.6334 2.00000
56 -15.3707 2.00000
57 -15.2857 2.00000
58 -15.2488 2.00000
59 -15.0687 2.00000
60 -15.0184 2.00000
61 -14.9991 2.00000
62 -14.7887 2.00000
63 -14.7576 2.00000
64 -14.7270 2.00000
65 -14.4276 2.00000
66 -14.3384 2.00000
67 -14.2898 2.00000
68 -14.2347 2.00000
69 -14.1992 2.00000
70 -14.1812 2.00000
71 -14.0955 2.00000
72 -14.0248 2.00000
73 -13.9906 2.00000
74 -13.9743 2.00000
75 -13.9301 2.00000
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79 -13.4943 2.00000
80 -13.3844 2.00000
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90 -12.2909 2.00000
91 -12.1801 2.00000
92 -12.0102 2.00000
93 -11.9653 2.00000
94 -11.7548 2.00000
95 -11.7046 2.00000
96 -11.6257 2.00000
97 -11.4740 2.00000
98 -11.4580 2.00000
99 -11.3276 2.00000
100 -11.2064 2.00000
101 -11.1715 2.00000
102 -11.0732 2.00000
103 -11.0458 2.00000
104 -10.9965 2.00000
105 -10.9882 2.00000
106 -10.8987 2.00000
107 -10.8326 2.00000
108 -10.6963 2.00000
109 -10.6615 2.00000
110 -10.5746 2.00000
111 -10.5502 2.00000
112 -10.5315 2.00000
113 -10.4240 2.00000
114 -10.3795 2.00000
115 -10.3449 2.00000
116 -10.2727 2.00000
117 -10.2668 2.00000
118 -10.2095 2.00000
119 -10.1826 2.00000
120 -10.1149 2.00000
121 -10.0535 2.00000
122 -10.0057 2.00000
123 -9.9190 2.00000
124 -9.7998 2.00000
125 -9.7120 2.00000
126 -9.5791 2.00000
127 -9.4781 2.00000
128 -9.4196 2.00000
129 -9.3294 2.00000
130 -9.2186 2.00000
131 -9.1768 2.00000
132 -9.1169 2.00000
133 -9.1072 2.00000
134 -9.0455 2.00000
135 -8.9509 2.00000
136 -8.8625 2.00000
137 -8.8175 2.00000
138 -8.7999 2.00000
139 -8.7871 2.00000
140 -8.7135 2.00000
141 -8.7056 2.00000
142 -8.4687 2.00000
143 -8.4030 2.00000
144 -8.3589 2.00000
145 -8.2851 2.00000
146 -8.1473 2.00000
147 -8.1112 2.00000
148 -8.0743 2.00000
149 -8.0180 2.00000
150 -7.9038 2.00000
151 -7.8713 2.00000
152 -7.8527 2.00000
153 -7.8035 2.00000
154 -7.7790 2.00000
155 -7.7164 2.00000
156 -7.6756 2.00000
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159 -7.5334 2.00000
160 -7.4294 2.00000
161 -7.3984 2.00000
162 -7.3444 2.00000
163 -7.3016 2.00000
164 -7.2166 2.00000
165 -7.1915 2.00000
166 -7.1568 2.00000
167 -7.1461 2.00000
168 -7.1220 2.00000
169 -7.1172 2.00000
170 -7.1041 2.00000
171 -7.0519 2.00000
172 -7.0297 2.00000
173 -7.0173 2.00000
174 -7.0006 2.00000
175 -6.9639 2.00000
176 -6.9363 2.00000
177 -6.9125 2.00000
178 -6.8927 2.00000
179 -6.8537 2.00000
180 -6.8248 2.00000
181 -6.8168 2.00000
182 -6.8014 2.00000
183 -6.7489 2.00000
184 -6.7441 2.00000
185 -6.6923 2.00000
186 -6.6820 2.00000
187 -6.6640 2.00000
188 -6.6323 2.00000
189 -6.5879 2.00000
190 -6.5675 2.00000
191 -6.5215 2.00000
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193 -6.4647 2.00000
194 -6.4387 2.00000
195 -6.3973 2.00000
196 -6.3895 2.00000
197 -6.3793 2.00000
198 -6.3641 2.00000
199 -6.3390 2.00000
200 -6.2974 2.00000
201 -6.2732 2.00000
202 -6.2253 2.00000
203 -6.1915 2.00000
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205 -6.1453 2.00000
206 -6.1218 2.00000
207 -6.1105 2.00000
208 -6.1077 2.00000
209 -6.0560 2.00000
210 -6.0234 2.00000
211 -6.0049 2.00000
212 -5.9974 2.00000
213 -5.9559 2.00000
214 -5.9436 2.00000
215 -5.9214 2.00000
216 -5.9123 2.00000
217 -5.8919 2.00000
218 -5.8695 2.00000
219 -5.8554 2.00000
220 -5.8308 2.00000
221 -5.8002 2.00000
222 -5.7723 2.00000
223 -5.7523 2.00000
224 -5.7123 2.00000
225 -5.6854 2.00000
226 -5.6819 2.00000
227 -5.6409 2.00000
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229 -5.5811 2.00000
230 -5.5479 2.00000
231 -5.5344 2.00000
232 -5.5167 2.00000
233 -5.5100 2.00000
234 -5.4602 2.00000
235 -5.4519 2.00000
236 -5.4016 2.00000
237 -5.3805 2.00000
238 -5.3601 2.00000
239 -5.3280 2.00000
240 -5.3070 2.00000
241 -5.2864 2.00000
242 -5.2610 2.00000
243 -5.2378 2.00000
244 -5.2003 2.00000
245 -5.1856 2.00000
246 -5.1692 2.00000
247 -5.1221 2.00000
248 -5.1083 2.00000
249 -5.0916 2.00000
250 -5.0851 2.00000
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252 -5.0121 2.00000
253 -4.9795 2.00000
254 -4.9613 2.00000
255 -4.9451 2.00000
256 -4.9190 2.00000
257 -4.8546 2.00000
258 -4.8417 2.00000
259 -4.8169 2.00000
260 -4.7866 2.00000
261 -4.7712 2.00000
262 -4.7402 2.00000
263 -4.6967 2.00000
264 -4.6492 2.00000
265 -4.6312 2.00000
266 -4.5637 2.00000
267 -4.4926 2.00000
268 -4.3962 2.00000
269 -4.3388 2.00000
270 -4.3225 2.00000
271 -4.3040 2.00000
272 -4.1555 2.00000
273 -4.1354 2.00000
274 -4.1133 2.00000
275 -4.0762 2.00000
276 -3.9942 2.00000
277 -3.9906 2.00000
278 -3.8616 2.00000
279 -3.8077 2.00000
280 -3.6998 2.00000
281 -3.6004 2.00000
282 -3.5601 2.00000
283 -3.4624 2.00000
284 -3.4524 2.00000
285 -3.4111 2.00000
286 -3.4048 2.00000
287 -3.2628 2.00000
288 -3.1449 2.00000
289 -3.0501 2.00000
290 -2.9830 2.00000
291 -2.9388 2.00000
292 -2.9152 2.00000
293 -2.8712 2.00000
294 -2.8658 2.00000
295 -2.8491 2.00000
296 -2.8101 2.00000
297 -2.7826 2.00000
298 -2.7540 2.00000
299 -2.7464 2.00000
300 -2.6869 2.00000
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302 -2.6320 2.00000
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313 -2.3128 2.00000
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315 -2.2425 2.00000
316 -2.2247 2.00000
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318 -2.0718 2.00000
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339 -1.4023 2.00000
340 -1.3263 2.00000
341 -1.2117 2.00000
342 -0.9053 2.00178
343 -0.7357 2.03627
344 -0.6398 2.07091
345 -0.5520 1.97547
346 -0.5326 1.91557
347 0.4748 -0.00000
348 0.5934 -0.00000
349 0.7848 -0.00000
350 0.8418 -0.00000
351 1.0197 -0.00000
352 1.1375 -0.00000
353 1.5936 -0.00000
354 1.6323 -0.00000
355 1.7723 -0.00000
356 1.7943 -0.00000
357 1.8369 -0.00000
358 1.9086 -0.00000
359 1.9223 -0.00000
360 2.1115 -0.00000
361 2.1736 -0.00000
362 2.6825 -0.00000
363 2.9281 -0.00000
364 3.0207 -0.00000
365 3.0274 -0.00000
366 3.0754 -0.00000
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368 3.1863 -0.00000
369 3.2372 -0.00000
370 3.2929 -0.00000
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373 3.3843 -0.00000
374 3.4772 -0.00000
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380 3.7811 -0.00000
381 3.8189 -0.00000
382 3.9976 -0.00000
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433 6.7299 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.401 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.401 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
total augmentation occupancy for first ion, spin component: 1
9.129 -4.359 -0.452 -0.036 -0.308 -0.106 -0.004 -0.069
-4.359 2.234 0.286 0.055 0.236 0.067 0.003 0.045
-0.452 0.286 1.889 -0.197 0.247 0.204 -0.039 0.035
-0.036 0.055 -0.197 1.404 0.211 -0.039 0.119 0.028
-0.308 0.236 0.247 0.211 1.519 0.034 0.028 0.130
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-0.069 0.045 0.035 0.028 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3853.00130 92.34598 -2785.71468 -137.52832 2265.29081 1190.67045
Hartree 6005.72302 9681.84391 6624.75327 -284.00367 1159.61433 248.54311
E(xc) -2772.90600 -2774.62704 -2771.79348 1.10023 5.78317 5.03375
Local -10789.19247-18498.52637-12518.89376 450.59704 -3353.38856 -1356.28556
n-local -1259.56921 -1258.79999 -1258.65002 -8.36974 0.29155 -5.38973
augment 137.11012 139.34667 140.83452 -0.39568 2.27058 0.15286
Kinetic 11616.15319 11706.80284 11655.19799 -19.50136 -81.24121 -78.04308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8682541 -15.7996259 -18.4517828 1.8985120 -1.3793336 4.6817957
in kB -12.9577602 -10.3042655 -12.0339601 1.2381794 -0.8995795 3.0533929
external PRESSURE = -11.7653286 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.118E+02 0.405E+01 0.596E+02 0.366E-12 0.487E-12 -.981E-12 -.118E+02 -.403E+01 -.595E+02 -.916E-02 -.177E-01 -.439E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62686 5.96760 11.95995 -0.000023 0.003801 -0.002043
0.31117 6.67732 12.56662 0.005976 -0.011271 0.013256
0.40302 7.94558 11.97534 0.004619 0.003220 0.001619
12.79874 8.05031 10.93715 0.013716 -0.011042 0.012402
1.32560 8.89294 12.40594 -0.009393 0.001858 -0.005351
2.12749 8.48994 13.46764 0.014703 0.003972 0.009738
2.04291 7.21511 0.50780 0.010231 0.010349 0.007317
1.14001 6.25711 0.06358 -0.004425 -0.008016 -0.000702
2.87882 7.19911 1.73526 -0.008212 -0.000986 -0.002692
3.01978 9.32740 0.76824 -0.004023 0.011303 -0.007583
3.64139 9.10553 3.14818 0.000665 0.009315 0.016696
4.58815 10.11886 3.28726 -0.005787 -0.007257 0.003336
4.68376 10.82963 4.48511 -0.005607 0.005942 0.002317
3.82652 10.50582 5.53521 0.003124 -0.004551 -0.020629
2.88117 9.48071 5.40243 0.008211 0.005566 -0.011978
2.78816 8.78187 4.21314 0.001341 -0.002475 -0.004861
4.48396 12.29807 7.06296 -0.001281 0.005130 -0.004690
5.87254 12.39692 7.09896 -0.008335 -0.007415 0.006851
6.45327 0.04916 7.68577 -0.001404 0.004745 0.001511
5.64222 1.05319 8.21619 -0.006517 -0.009845 0.001443
4.24986 0.96200 8.13647 0.001602 -0.009962 -0.009086
3.67569 13.31658 7.55551 -0.001837 -0.019364 0.002288
7.16058 2.06641 9.95073 0.003826 -0.011698 0.009962
7.29290 3.44294 10.50204 0.014920 0.008347 0.013588
6.36657 4.26548 9.85348 0.003851 0.005451 0.005460
5.69180 3.46628 8.80932 -0.006681 0.014393 0.006184
6.18339 5.60652 10.17559 -0.001278 -0.009143 -0.001707
7.04467 6.08848 11.15259 -0.000004 0.013173 0.000491
7.99642 5.27553 11.77349 -0.008628 0.008364 -0.005932
8.14225 3.92148 11.49389 -0.000792 -0.000687 0.005706
8.85546 6.13205 12.61964 0.003968 0.008918 0.000806
7.25188 7.48620 11.61479 0.009422 0.006147 0.005430
9.30281 8.58631 12.59290 -0.011842 -0.014621 -0.005610
10.27174 8.53562 0.06278 -0.004718 0.005268 -0.010278
11.26729 9.50230 0.11100 0.001482 -0.003465 -0.007437
11.27554 10.54178 12.72226 0.014380 0.019133 0.006485
10.27310 10.63758 11.75779 0.006187 -0.003752 -0.000850
9.28887 9.65769 11.68586 0.009621 0.006268 0.004309
12.62134 11.97925 0.45213 0.009430 0.001575 0.016374
0.48604 12.10290 0.84383 0.004880 -0.000025 -0.020814
0.79095 12.49996 2.15150 0.019263 -0.004883 -0.005690
13.22205 12.80440 3.03125 -0.004186 0.003034 -0.011579
11.89308 12.78917 2.58490 0.001849 0.000427 0.011482
11.58758 12.36315 1.30857 -0.010173 0.001140 -0.010114
12.54318 12.32453 5.31825 -0.011235 -0.007172 0.030958
12.59832 13.03271 6.60306 -0.007980 0.004493 0.011310
0.19282 0.46897 6.54661 0.008122 0.003259 -0.002145
0.68448 0.52119 5.12564 0.001007 0.009011 0.010761
0.61537 1.14972 7.68512 0.012641 0.005567 -0.004452
13.30857 0.95259 8.82929 0.007131 0.010947 0.016884
12.13583 0.20300 8.79849 0.007391 0.010736 -0.011477
11.76809 12.89812 7.70482 -0.003780 -0.011776 -0.006507
11.43545 0.31910 10.09005 -0.009019 -0.012978 -0.012543
0.03865 1.47758 10.24429 -0.001166 -0.002904 -0.016537
11.90346 1.47582 12.25263 0.000871 0.004682 0.009048
10.55288 1.49602 12.64785 0.003951 0.003904 0.005290
10.18755 1.94576 0.37799 -0.005549 -0.005681 0.006796
11.15907 2.40691 1.26804 0.000777 -0.002561 -0.007585
12.50552 2.36013 0.89824 -0.014301 -0.008774 -0.003227
12.87838 1.88588 13.18176 0.009263 0.006727 0.006435
9.76127 3.40048 3.03143 -0.004889 0.003253 0.006329
8.79851 4.03497 2.23727 0.031684 -0.018541 0.033715
7.73246 4.70911 2.83947 -0.001336 0.003292 0.000250
7.61641 4.75378 4.22713 -0.009743 -0.002440 0.005294
8.57359 4.10307 5.01831 0.012261 -0.008414 -0.014277
9.63439 3.42635 4.42946 0.004880 0.000734 -0.036400
5.38221 5.36823 5.40458 0.006010 0.003524 0.000056
5.10587 6.50659 6.35575 -0.005000 -0.009031 -0.003762
6.21413 7.36182 6.34739 -0.017015 -0.004234 0.002602
7.16177 6.87346 5.32384 0.018205 -0.002143 -0.003660
6.35850 8.44182 7.21476 0.011378 0.001900 -0.001381
5.28981 8.64682 8.07537 -0.002560 -0.006182 -0.013251
4.13871 7.85657 8.03911 0.004288 0.001536 -0.003184
4.01475 6.75411 7.19014 -0.003562 -0.002364 -0.002534
3.13949 8.47195 8.95938 -0.010994 -0.016948 -0.004802
5.08957 9.74684 9.04782 0.000053 -0.008321 -0.000257
3.03133 10.75930 10.03738 -0.013769 0.027132 0.014424
1.66686 10.91624 9.76962 0.000326 0.009264 0.007719
1.00007 12.08441 10.12977 -0.002632 0.009877 0.002195
1.70668 13.16003 10.67579 0.008066 -0.007529 -0.002464
3.03735 12.96032 11.05792 0.002406 -0.004897 -0.002157
3.69258 11.76393 10.76539 -0.010403 0.015690 0.007363
1.52863 3.59380 10.04761 -0.018187 -0.007125 -0.002052
0.11770 3.05206 10.24210 0.007682 -0.002397 -0.005252
12.58033 3.59279 9.27454 -0.019971 -0.004829 0.013489
12.96560 4.29423 8.18293 -0.014057 0.006589 -0.003200
0.89976 4.49585 7.87287 0.015837 0.009662 -0.029199
1.87117 4.13231 8.74029 -0.001102 -0.004229 0.008513
11.08343 5.87358 7.98923 0.005364 -0.001340 0.005179
10.86923 6.99486 7.06912 -0.001779 -0.007595 -0.016217
11.50234 6.70032 5.85256 0.002289 -0.002279 -0.004914
12.28275 5.45120 6.03647 -0.021255 0.006120 0.026687
11.37210 7.51948 4.73387 -0.004987 0.004318 -0.015066
10.61879 8.66970 4.94690 -0.001362 -0.007384 0.012765
10.10339 9.00866 6.19967 -0.005708 -0.015330 0.019812
10.18673 8.17910 7.30605 -0.000768 0.001329 0.014920
9.32744 10.25667 6.07396 -0.014186 0.020880 0.016665
10.08353 9.65121 3.96739 0.009317 -0.007083 -0.015575
8.61145 11.68736 4.18764 0.006919 -0.001409 0.007465
7.82535 11.57984 3.03667 -0.004948 0.010825 -0.002215
7.04772 12.65843 2.61297 0.001715 -0.001854 0.007256
7.05930 0.37830 3.35454 -0.005703 0.004753 -0.003862
7.88780 0.49632 4.47680 -0.008039 0.003843 -0.004761
8.66414 12.89922 4.88891 0.000857 0.005792 -0.002140
5.60527 1.73722 1.95821 -0.004327 -0.006176 -0.010431
4.42708 2.47802 2.08639 -0.012721 0.012168 0.007417
3.75509 2.87630 0.93386 0.000690 -0.002699 -0.007139
4.23927 2.53030 13.20638 -0.005908 0.002852 0.004289
5.41631 1.78927 13.10195 -0.006087 -0.000353 0.020349
6.11888 1.39950 0.70401 0.014614 -0.011176 -0.004696
12.09047 6.85213 11.03509 0.003412 0.010777 -0.005555
3.38158 8.51742 1.88005 -0.005710 0.000250 -0.019901
6.20149 2.15993 8.90868 -0.001859 0.008924 -0.003356
8.43788 7.47173 12.39170 0.005757 -0.010963 -0.000686
13.38836 13.01591 4.43129 -0.011929 -0.015090 -0.009944
12.26191 1.05853 10.93620 -0.000675 -0.001662 -0.001694
6.69172 5.62580 4.89278 -0.005865 0.027629 0.010248
3.73635 9.64165 9.49406 0.015609 -0.006136 -0.001829
12.04158 5.03066 7.38997 -0.004849 0.005152 -0.019673
9.29674 10.56520 4.71075 -0.001084 -0.009585 -0.007856
3.80124 11.12566 6.75840 0.011911 0.036123 0.026032
12.21042 4.84197 12.20247 -0.000148 -0.005464 0.008206
12.55424 8.95097 10.14721 -0.008111 0.001646 -0.010185
3.06610 6.27869 2.51622 0.002238 -0.005702 0.011060
3.34095 10.49494 0.61123 -0.002060 -0.019955 0.004519
12.30996 11.48095 12.73217 -0.010195 -0.010857 -0.013363
7.70437 1.04254 10.32728 -0.001770 0.010515 0.002454
4.86021 3.84561 7.99567 0.003630 -0.006606 -0.007198
9.76709 5.77104 13.34672 0.003772 0.003913 0.001108
6.56044 8.46378 11.37105 0.002481 -0.002531 -0.002456
10.91182 2.79275 2.57776 -0.028004 0.010094 0.001982
11.92397 11.29850 5.07013 0.008343 0.006328 -0.010104
1.52682 1.24806 4.63167 0.011183 0.002968 -0.003667
10.32125 13.33442 10.33680 -0.005220 0.000849 -0.000102
2.32615 3.63886 10.99065 0.008086 0.001592 -0.000651
1.20893 0.97712 10.89270 0.013319 -0.012738 0.003032
4.68451 4.41849 5.11618 -0.009031 -0.005829 -0.003280
8.16679 7.42808 4.90005 -0.006679 0.000293 -0.004066
2.00600 8.06224 9.18298 0.000170 0.001313 0.003565
5.89493 10.59724 9.37745 0.001559 -0.000105 0.002417
6.25360 1.46437 3.14966 0.026284 -0.015978 0.013225
10.54136 5.67559 9.07536 -0.003056 -0.005640 0.005944
13.01490 4.87557 5.25128 0.007688 -0.006043 -0.010193
8.77754 10.87907 6.98003 0.007486 -0.015106 -0.014216
10.22353 9.66610 2.75929 -0.001979 0.004163 -0.006502
1.37256 9.89477 11.98415 0.002725 -0.001659 0.001569
1.03934 5.27743 0.53179 -0.002825 0.001348 -0.001032
5.22739 10.37967 2.44640 -0.000386 -0.001681 0.004976
5.40454 11.63960 4.58046 0.001879 0.002907 0.002196
2.20195 9.27400 6.22984 -0.005496 -0.002938 -0.000741
2.03567 8.00187 4.09884 0.002923 0.004015 -0.004805
6.51520 11.59181 6.75003 0.000665 0.004224 0.001659
7.53650 0.10357 7.78124 0.009017 0.002757 0.000081
3.62708 1.74043 8.57088 -0.002664 0.007721 0.004841
2.59829 13.17146 7.54541 0.009271 0.007287 0.003556
5.44881 6.23318 9.67246 -0.000961 0.003434 -0.002196
8.89856 3.30597 11.98089 -0.002774 0.004514 0.000510
10.26267 7.73751 0.79703 0.002928 0.002036 0.004331
12.01544 9.46272 0.90073 0.008807 0.006255 0.006336
10.25450 11.47683 11.06580 0.004246 0.004294 -0.005769
8.51238 9.73949 10.92667 -0.002473 -0.000862 -0.008422
1.28946 11.83762 0.15598 -0.005955 0.006742 0.014309
1.82994 12.52850 2.48206 -0.007418 -0.001166 0.003537
11.08909 13.08635 3.25807 0.003887 -0.002567 -0.005138
10.55158 12.30111 0.97796 0.005326 0.002096 0.000074
1.48862 1.80014 7.66029 -0.012707 -0.010657 -0.002048
10.89836 12.23884 7.72972 -0.002521 0.005971 0.001471
9.78446 1.12883 11.96983 0.000941 -0.002949 0.002438
9.13825 1.91422 0.66992 -0.001422 -0.006791 -0.000593
13.26420 2.67165 1.61807 0.001524 -0.000625 -0.005406
0.46682 1.83759 12.93268 -0.005803 -0.004118 -0.003694
8.91763 4.07089 1.15835 -0.002557 0.001829 -0.014292
7.00470 5.23540 2.22063 -0.010349 0.007414 -0.004824
8.49431 4.15218 6.10653 -0.004145 0.001752 0.005109
10.39547 2.93152 5.03426 0.003049 -0.004523 0.005996
7.23264 9.09254 7.22378 -0.005856 0.002483 0.000746
3.12201 6.13241 7.17678 0.003333 0.003991 -0.005563
1.08998 10.11759 9.31120 -0.005705 -0.009782 -0.006110
13.40092 12.11277 9.97232 -0.004979 -0.005254 -0.004291
3.56874 0.29044 11.57333 -0.002146 -0.010434 0.000658
4.73341 11.64356 11.05226 0.005039 -0.005703 0.003930
13.28793 3.36011 11.25902 -0.001577 0.004352 0.000806
11.52570 3.44287 9.50341 0.012673 0.006733 -0.005316
1.15932 4.97023 6.92576 -0.005522 -0.008626 0.009270
2.92275 4.33005 8.53660 0.015866 -0.002176 -0.011342
11.79774 7.26214 3.76320 -0.005789 -0.001071 0.004076
9.74159 8.43174 8.26939 0.006342 -0.008813 -0.014613
7.79787 10.63914 2.48757 -0.002151 0.000721 -0.005033
6.39953 12.54499 1.74552 0.000113 0.006821 -0.000153
7.87825 1.43464 5.02731 0.001437 0.004211 0.003793
9.28556 12.98954 5.77749 -0.000060 -0.001676 -0.003237
4.07059 2.74653 3.08231 0.009334 -0.004751 -0.008209
2.84399 3.46942 1.02946 0.000065 -0.002003 0.005202
5.80466 1.49497 12.12644 -0.003570 0.000458 0.007362
7.05032 0.84305 0.60709 -0.002044 0.000945 0.002546
11.31578 6.59214 10.41605 -0.011613 -0.006526 -0.001194
3.69724 2.84198 12.31589 -0.006710 -0.001391 0.006984
-----------------------------------------------------------------------------------
total drift: 0.008222 0.007784 0.048778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6439400781 eV
energy without entropy= -1428.6911270703 energy(sigma->0) = -1428.65966908
d Force = 0.3235066E-03[ 0.138E-03, 0.509E-03] d Energy = 0.3802129E-03-0.567E-04
d Force =-0.9048215E+00[-0.903E+00,-0.906E+00] d Ewald =-0.9048217E+00 0.206E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.5993350E-04 (-0.6111075E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5123928 magnetization
free energy = -0.142864387972E+04 energy without entropy= -0.142869103969E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1054829E-03 (-0.1279347E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5124540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
0.9762
free energy = -0.142864398520E+04 energy without entropy= -0.142869113074E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 133( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.6617753E-05 (-0.2528573E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5124540 magnetization
free energy = -0.142864397858E+04 energy without entropy= -0.142869111644E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1538 2 -55.2511 3 -55.2683 4 -57.1736 5 -55.1165
6 -55.3233 7 -55.3355 8 -55.2208 9 -57.2622 10 -57.2866
11 -55.3792 12 -54.4595 13 -54.3401 14 -55.8918 15 -54.3922
16 -54.5105 17 -55.6945 18 -54.2723 19 -54.3723 20 -55.4081
21 -54.4280 22 -54.2650 23 -57.4252 24 -55.5334 25 -55.5275
26 -57.4657 27 -55.4310 28 -55.5372 29 -55.5063 30 -55.3539
31 -57.4016 32 -57.4418 33 -55.3159 34 -54.1297 35 -54.0795
36 -55.4456 37 -53.8969 38 -54.1525 39 -55.5808 40 -54.1479
41 -54.3216 42 -55.2671 43 -54.2804 44 -54.1359 45 -57.3241
46 -55.3481 47 -55.4241 48 -57.3092 49 -55.2909 50 -55.4974
51 -55.2722 52 -55.2175 53 -56.9592 54 -57.5131 55 -55.3786
56 -54.2069 57 -54.2973 58 -55.7073 59 -54.1794 60 -54.2788
61 -55.9857 62 -54.3971 63 -54.5651 64 -55.4087 65 -54.6674
66 -54.5104 67 -57.2290 68 -55.3984 69 -55.3944 70 -57.2841
71 -55.2408 72 -55.3405 73 -55.3899 74 -55.3189 75 -57.3280
76 -57.1712 77 -55.3184 78 -54.1840 79 -54.2390 80 -55.7605
81 -54.1481 82 -54.1959 83 -56.4738 84 -55.0614 85 -55.0471
86 -56.0681 87 -55.2008 88 -54.6419 89 -57.8927 90 -55.6204
91 -55.6244 92 -57.7406 93 -55.4305 94 -55.4598 95 -55.4394
96 -55.4204 97 -57.3600 98 -57.3096 99 -55.4512 100 -54.5473
101 -54.4336 102 -55.8748 103 -54.3183 104 -54.5253 105 -55.4639
106 -53.7898 107 -53.8548 108 -53.6426 109 -53.9728 110 -54.0496
111 -70.2711 112 -70.6459 113 -70.9044 114 -70.8682 115 -70.7065
116 -70.5819 117 -70.6025 118 -70.7021 119 -71.2093 120 -70.8127
121 -77.2860 122 -75.8430 123 -75.8208 124 -75.9639 125 -76.0200
126 -76.8743 127 -76.0996 128 -76.1842 129 -76.1387 130 -76.1451
131 -77.3018 132 -76.1002 133 -75.9439 134 -75.5372 135 -75.7737
136 -77.1991 137 -75.8608 138 -76.0181 139 -76.0096 140 -75.8812
141 -77.1405 142 -76.7113 143 -76.4689 144 -76.0719 145 -76.0004
146 -37.9653 147 -38.1332 148 -37.6413 149 -37.6495 150 -37.7778
151 -37.7874 152 -37.4835 153 -37.5301 154 -37.7723 155 -37.6660
156 -38.4087 157 -38.2180 158 -37.2838 159 -37.4153 160 -36.9923
161 -37.3019 162 -37.3311 163 -37.4322 164 -37.5787 165 -37.4461
166 -38.2989 167 -38.1312 168 -37.2375 169 -37.7232 170 -37.4150
171 -37.4425 172 -37.6448 173 -37.7318 174 -38.0364 175 -37.8618
176 -38.1835 177 -38.2648 178 -37.2823 179 -37.6875 180 -37.3819
181 -37.2070 182 -37.9024 183 -38.1173 184 -38.1965 185 -37.7615
186 -38.3386 187 -38.3701 188 -37.7081 189 -37.7484 190 -37.6050
191 -37.8195 192 -36.8778 193 -37.0556 194 -37.3172 195 -37.5712
196 -39.8405 197 -36.7895
E-fermi : -0.3936 XC(G=0): -7.3455 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0050 2.00000
2 -22.6885 2.00000
3 -22.6843 2.00000
4 -22.6222 2.00000
5 -22.6074 2.00000
6 -22.5676 2.00000
7 -22.5614 2.00000
8 -22.5415 2.00000
9 -22.4861 2.00000
10 -22.4495 2.00000
11 -22.4158 2.00000
12 -22.3967 2.00000
13 -22.3502 2.00000
14 -22.2948 2.00000
15 -22.2287 2.00000
16 -22.0957 2.00000
17 -22.0780 2.00000
18 -21.9827 2.00000
19 -21.9353 2.00000
20 -21.9112 2.00000
21 -21.8780 2.00000
22 -21.8639 2.00000
23 -21.8009 2.00000
24 -21.7449 2.00000
25 -21.5111 2.00000
26 -20.2924 2.00000
27 -19.9528 2.00000
28 -19.8860 2.00000
29 -19.8807 2.00000
30 -19.7817 2.00000
31 -19.7529 2.00000
32 -19.7407 2.00000
33 -19.6959 2.00000
34 -19.6557 2.00000
35 -19.3874 2.00000
36 -18.1772 2.00000
37 -18.1001 2.00000
38 -17.9793 2.00000
39 -17.9332 2.00000
40 -17.7646 2.00000
41 -17.2944 2.00000
42 -17.1360 2.00000
43 -17.1188 2.00000
44 -16.9801 2.00000
45 -16.9102 2.00000
46 -16.8520 2.00000
47 -16.7672 2.00000
48 -16.6899 2.00000
49 -16.5941 2.00000
50 -16.3998 2.00000
51 -16.0297 2.00000
52 -15.9577 2.00000
53 -15.8622 2.00000
54 -15.7573 2.00000
55 -15.6335 2.00000
56 -15.3710 2.00000
57 -15.2854 2.00000
58 -15.2485 2.00000
59 -15.0687 2.00000
60 -15.0179 2.00000
61 -14.9987 2.00000
62 -14.7891 2.00000
63 -14.7580 2.00000
64 -14.7274 2.00000
65 -14.4278 2.00000
66 -14.3386 2.00000
67 -14.2904 2.00000
68 -14.2352 2.00000
69 -14.1997 2.00000
70 -14.1815 2.00000
71 -14.0959 2.00000
72 -14.0250 2.00000
73 -13.9908 2.00000
74 -13.9743 2.00000
75 -13.9303 2.00000
76 -13.8703 2.00000
77 -13.7151 2.00000
78 -13.6387 2.00000
79 -13.4945 2.00000
80 -13.3844 2.00000
81 -13.0492 2.00000
82 -12.9268 2.00000
83 -12.8963 2.00000
84 -12.7842 2.00000
85 -12.6635 2.00000
86 -12.5749 2.00000
87 -12.5518 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3853.61279 91.72135 -2784.14352 -137.38329 2265.36382 1191.14690
Hartree 6005.51635 9681.44181 6625.70944 -283.90905 1159.63053 248.78971
E(xc) -2772.91355 -2774.63367 -2771.79534 1.10058 5.78374 5.03482
Local -10788.44450-18497.49809-12521.33848 450.35130 -3353.46009 -1356.97001
n-local -1259.57556 -1258.80785 -1258.67421 -8.36878 0.29415 -5.39178
augment 137.11106 139.34476 140.83425 -0.39591 2.26972 0.15242
Kinetic 11616.26565 11706.83167 11655.18889 -19.50004 -81.27381 -78.05723
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8389651 -15.7856457 -18.4045964 1.8948008 -1.3919396 4.7048389
in kB -12.9386584 -10.2951478 -12.0031860 1.2357590 -0.9078009 3.0684213
external PRESSURE = -11.7456641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.402E+02 -.267E+02 0.370E+02 -.444E+02 0.273E+02 -.410E+02 0.425E+01 -.548E+00 0.408E+01 -.811E-03 -.125E-03 0.713E-03
-.564E+02 0.152E+01 0.161E+02 0.608E+02 -.292E+01 -.198E+02 -.436E+01 0.141E+01 0.365E+01 -.424E-03 -.307E-03 -.395E-03
-.705E+02 -.920E+01 -.115E+02 0.761E+02 0.937E+01 0.132E+02 -.558E+01 -.168E+00 -.173E+01 -.965E-04 -.409E-04 0.176E-03
0.457E+02 -.287E+02 -.226E+02 -.501E+02 0.303E+02 0.261E+02 0.435E+01 -.158E+01 -.352E+01 0.492E-04 -.248E-03 0.161E-03
0.751E+02 -.196E+01 0.978E+01 -.806E+02 0.163E+01 -.115E+02 0.557E+01 0.337E+00 0.174E+01 -.822E-04 -.554E-03 0.552E-03
-.520E+02 -.357E+02 0.298E+02 0.567E+02 0.393E+02 -.300E+02 -.473E+01 -.355E+01 0.227E+00 -.196E-03 0.112E-03 0.388E-06
0.484E+02 0.318E+02 -.612E+01 -.531E+02 -.354E+02 0.631E+01 0.472E+01 0.357E+01 -.191E+00 0.306E-03 -.305E-03 0.149E-03
0.646E+02 0.181E+02 0.124E+02 -.688E+02 -.203E+02 -.161E+02 0.418E+01 0.214E+01 0.376E+01 0.159E-03 -.825E-04 -.142E-03
0.650E+02 0.126E+02 -.882E+01 -.706E+02 -.128E+02 0.104E+02 0.557E+01 0.199E+00 -.154E+01 0.125E-03 0.504E-04 0.129E-03
-.625E+02 -.314E+02 -.501E+02 0.665E+02 0.331E+02 0.539E+02 -.402E+01 -.163E+01 -.385E+01 0.172E-03 0.153E-03 0.845E-04
-.713E+02 -.819E+01 -.317E+02 0.771E+02 0.789E+01 0.304E+02 -.576E+01 0.296E+00 0.130E+01 0.133E-03 0.369E-03 -.125E-03
0.123E+02 -.742E+01 0.425E+02 -.116E+02 0.772E+01 -.484E+02 -.700E+00 -.293E+00 0.589E+01 0.563E-03 0.271E-03 -.133E-03
0.488E+02 -.344E+02 0.475E+02 -.527E+02 0.372E+02 -.508E+02 0.390E+01 -.278E+01 0.329E+01 -.587E-04 0.747E-03 0.125E-03
-.266E+01 0.146E+02 -.599E+02 0.224E+01 -.144E+02 0.656E+02 0.414E+00 -.238E+00 -.569E+01 0.501E-03 -.221E-03 0.247E-03
-.385E+02 0.283E+02 -.380E+02 0.426E+02 -.309E+02 0.412E+02 -.405E+01 0.262E+01 -.315E+01 0.161E-03 -.588E-04 0.131E-03
-.405E+02 -.251E+02 -.923E+01 0.452E+02 0.287E+02 0.933E+01 -.473E+01 -.359E+01 -.964E-01 -.263E-03 -.349E-03 0.332E-03
0.554E+02 0.320E+02 0.179E+02 -.602E+02 -.354E+02 -.179E+02 0.484E+01 0.340E+01 0.756E-01 0.987E-04 -.148E-03 0.380E-03
0.414E+02 0.312E+02 0.388E+02 -.446E+02 -.356E+02 -.412E+02 0.324E+01 0.444E+01 0.243E+01 0.176E-03 0.715E-04 -.574E-04
0.486E+02 0.294E+02 0.111E+02 -.545E+02 -.294E+02 -.119E+02 0.588E+01 0.237E-02 0.816E+00 0.191E-03 0.187E-03 0.539E-04
-.461E+02 -.331E+02 -.482E+02 0.489E+02 0.374E+02 0.510E+02 -.282E+01 -.426E+01 -.278E+01 -.435E-04 -.235E-03 -.785E-03
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0.331E+01 -.272E+02 -.586E+02 -.486E+01 0.289E+02 0.638E+02 0.155E+01 -.169E+01 -.521E+01 -.363E-05 -.221E-04 -.343E-03
0.730E+02 0.102E+02 -.160E+01 -.787E+02 -.109E+02 0.286E+01 0.571E+01 0.711E+00 -.127E+01 0.225E-03 -.563E-04 -.178E-03
-.333E+02 -.268E+02 0.657E+02 0.347E+02 0.292E+02 -.709E+02 -.145E+01 -.246E+01 0.518E+01 0.454E-05 0.626E-03 0.156E-03
-.409E+02 -.176E+02 0.162E+02 0.467E+02 0.186E+02 -.173E+02 -.576E+01 -.102E+01 0.112E+01 0.198E-03 0.888E-03 0.575E-03
-.403E+02 0.219E+02 0.640E+02 0.425E+02 -.233E+02 -.693E+02 -.228E+01 0.140E+01 0.526E+01 0.413E-03 0.308E-03 0.199E-03
0.239E+02 -.182E+02 -.567E+02 -.262E+02 0.196E+02 0.619E+02 0.237E+01 -.142E+01 -.522E+01 -.222E-06 0.215E-03 -.154E-03
0.229E+02 0.500E+02 0.556E+02 -.230E+02 -.551E+02 -.586E+02 0.834E-01 0.505E+01 0.298E+01 0.588E-04 -.296E-03 -.191E-03
0.376E+02 0.219E+02 0.619E+02 -.411E+02 -.226E+02 -.666E+02 0.349E+01 0.623E+00 0.466E+01 0.913E-04 -.759E-03 0.470E-04
-.702E+00 -.462E+02 -.376E+02 0.620E+00 0.513E+02 0.406E+02 0.834E-01 -.508E+01 -.293E+01 -.114E-03 0.394E-03 0.394E-03
-.272E+02 -.341E+02 -.467E+02 0.305E+02 0.346E+02 0.516E+02 -.329E+01 -.472E+00 -.481E+01 0.731E-04 0.102E-03 0.109E-03
0.375E+02 -.161E+02 -.438E+02 -.394E+02 0.176E+02 0.492E+02 0.192E+01 -.148E+01 -.537E+01 -.108E-02 0.200E-03 0.372E-03
0.444E+02 -.300E+02 -.173E+02 -.492E+02 0.332E+02 0.179E+02 0.478E+01 -.315E+01 -.531E+00 -.567E-03 0.458E-03 -.680E-03
-.128E+02 0.263E+02 0.254E+02 0.149E+02 -.279E+02 -.305E+02 -.206E+01 0.160E+01 0.512E+01 0.495E-03 0.423E-03 -.505E-03
-.394E+02 0.370E+02 0.215E+02 0.443E+02 -.400E+02 -.221E+02 -.492E+01 0.295E+01 0.578E+00 0.549E-03 -.115E-03 -.122E-03
0.546E+02 0.362E+01 0.316E+02 -.601E+02 -.552E+01 -.359E+02 0.551E+01 0.189E+01 0.437E+01 0.144E-03 0.521E-03 0.106E-03
0.109E+02 -.182E+02 0.159E+02 -.139E+02 0.200E+02 -.207E+02 0.302E+01 -.175E+01 0.483E+01 0.488E-03 0.580E-03 -.678E-03
-----------------------------------------------------------------------------------------------
0.118E+02 0.399E+01 0.595E+02 0.213E-13 0.977E-12 -.636E-12 -.118E+02 -.399E+01 -.595E+02 0.151E-01 0.485E-02 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62703 5.96739 11.96020 -0.002477 0.004646 -0.004140
0.31126 6.67723 12.56673 0.006573 -0.012954 0.015711
0.40311 7.94542 11.97538 0.006970 0.004813 0.001961
12.79881 8.05008 10.93720 0.016885 -0.015439 0.016737
1.32572 8.89278 12.40598 -0.009133 0.001295 -0.003474
2.12755 8.48992 13.46788 0.013530 0.004472 0.006506
2.04290 7.21513 0.50810 0.010731 0.011098 0.007835
1.13997 6.25715 0.06385 -0.004123 -0.008804 0.000770
2.87888 7.19926 1.73559 -0.011797 -0.002231 -0.004646
3.01995 9.32739 0.76836 -0.003426 0.019664 -0.009062
3.64134 9.10574 3.14835 0.000357 0.010086 0.016625
4.58812 10.11904 3.28738 -0.005593 -0.007583 0.004181
4.68382 10.82980 4.48517 -0.008918 0.004968 0.004291
3.82646 10.50609 5.53525 0.003623 -0.005921 -0.023140
2.88097 9.48105 5.40248 0.010368 0.008949 -0.011023
2.78795 8.78223 4.21324 0.001470 -0.003147 -0.006998
4.48404 12.29820 7.06320 0.001430 0.006591 -0.006065
5.87265 12.39709 7.09914 -0.010712 -0.007494 0.008333
6.45336 0.04929 7.68602 -0.002690 0.005151 0.000438
5.64232 1.05337 8.21633 -0.004387 -0.011017 0.003793
4.25000 0.96214 8.13673 0.000365 -0.007554 -0.008844
3.67581 13.31679 7.55576 -0.003837 -0.023244 0.001460
7.16052 2.06652 9.95118 0.004350 -0.017433 0.010750
7.29279 3.44306 10.50228 0.019431 0.011516 0.018165
6.36671 4.26570 9.85347 0.005233 0.002599 0.005748
5.69217 3.46641 8.80928 -0.007395 0.014688 0.007371
6.18365 5.60673 10.17537 0.001597 -0.003394 0.000616
7.04491 6.08881 11.15247 -0.001221 0.011748 -0.002506
7.99649 5.27578 11.77357 -0.008435 0.011025 -0.005565
8.14214 3.92167 11.49418 -0.003384 -0.001203 0.004080
8.85559 6.13238 12.61969 0.003682 0.008204 0.000279
7.25223 7.48659 11.61453 0.010517 0.007621 0.006006
9.30320 8.58667 12.59278 -0.015161 -0.018508 -0.008254
10.27190 8.53593 0.06271 -0.000723 0.009459 -0.009141
11.26757 9.50260 0.11096 -0.002842 -0.008449 -0.007269
11.27597 10.54183 12.72208 0.018059 0.023593 0.006469
10.27376 10.63762 11.75743 0.004441 -0.006976 -0.001237
9.28946 9.65776 11.68549 0.014424 0.009065 0.006366
12.62173 11.97937 0.45202 0.012049 0.002888 0.019675
0.48641 12.10299 0.84386 0.004318 -0.002743 -0.028102
0.79116 12.49993 2.15148 0.022988 -0.003493 0.000525
13.22227 12.80433 3.03122 -0.008198 0.004585 -0.014843
11.89325 12.78930 2.58459 0.007137 0.002230 0.022550
11.58796 12.36331 1.30841 -0.013849 0.000047 -0.018205
12.54318 12.32452 5.31804 -0.013354 -0.009693 0.034688
12.59832 13.03264 6.60294 -0.011003 0.004169 0.013776
0.19283 0.46880 6.54656 0.009970 0.003503 -0.000729
0.68458 0.52103 5.12565 0.000798 0.009113 0.012918
0.61540 1.14946 7.68510 0.014036 0.008093 -0.001803
13.30850 0.95247 8.82931 0.010943 0.012582 0.014606
12.13575 0.20299 8.79843 0.007339 0.012767 -0.009624
11.76802 12.89822 7.70477 -0.002968 -0.013226 -0.010818
11.43530 0.31929 10.08995 -0.009348 -0.014233 -0.014013
0.03860 1.47760 10.24433 -0.003087 -0.007124 -0.020317
11.90334 1.47583 12.25256 -0.001485 0.003667 0.009315
10.55273 1.49595 12.64776 0.006436 0.005400 0.006428
10.18748 1.94573 0.37791 -0.007981 -0.006495 0.006325
11.15893 2.40687 1.26793 0.001879 -0.002765 -0.010459
12.50541 2.36010 0.89818 -0.015939 -0.009359 -0.002331
12.87820 1.88575 13.18176 0.010839 0.007403 0.004571
9.76113 3.40059 3.03128 -0.005516 0.002652 0.004301
8.79831 4.03500 2.23707 0.033711 -0.020342 0.036322
7.73230 4.70904 2.83928 -0.000986 0.002250 0.000506
7.61625 4.75369 4.22689 -0.012692 0.000156 0.006029
8.57341 4.10316 5.01808 0.012517 -0.008714 -0.014006
9.63426 3.42655 4.42932 0.007514 -0.000721 -0.037846
5.38191 5.36818 5.40427 0.008796 0.006608 0.000346
5.10562 6.50657 6.35557 -0.006077 -0.011465 -0.007406
6.21392 7.36174 6.34714 -0.021148 -0.002439 0.004550
7.16140 6.87342 5.32359 0.025687 -0.002642 -0.007227
6.35814 8.44178 7.21453 0.014120 0.001350 -0.003414
5.28954 8.64671 8.07519 -0.005047 -0.004336 -0.012097
4.13836 7.85652 8.03894 0.006381 0.000381 -0.005528
4.01440 6.75408 7.18986 -0.003908 -0.001339 -0.001110
3.13928 8.47183 8.95929 -0.018219 -0.018761 -0.003086
5.08929 9.74677 9.04769 0.001998 -0.009280 -0.000883
3.03116 10.75905 10.03737 -0.015870 0.028027 0.014350
1.66672 10.91602 9.76953 -0.001958 0.012367 0.009483
0.99989 12.08425 10.12973 -0.000627 0.007961 0.002002
1.70646 13.15987 10.67584 0.008654 -0.008833 -0.003282
3.03716 12.96009 11.05798 0.000709 -0.005507 -0.002457
3.69235 11.76364 10.76541 -0.010178 0.017724 0.009263
1.52880 3.59342 10.04721 -0.014993 -0.007820 0.002611
0.11781 3.05197 10.24191 0.008873 -0.002145 0.002046
12.58044 3.59277 9.27461 -0.024845 -0.006062 0.014342
12.96559 4.29407 8.18301 -0.012612 0.011311 -0.010095
0.89970 4.49556 7.87255 0.014006 0.007385 -0.028865
1.87111 4.13174 8.73981 0.004195 -0.003718 0.007091
11.08333 5.87348 7.98929 0.006074 -0.002451 0.009165
10.86906 6.99473 7.06924 0.000400 -0.011900 -0.019129
11.50214 6.70004 5.85265 0.001556 -0.001665 -0.007794
12.28271 5.45098 6.03631 -0.028325 0.009007 0.036899
11.37184 7.51925 4.73400 -0.004530 0.004502 -0.017608
10.61862 8.66959 4.94698 -0.002689 -0.007609 0.014451
10.10327 9.00863 6.19971 -0.004877 -0.020524 0.022472
10.18661 8.17891 7.30611 -0.002673 0.006921 0.015192
9.32736 10.25657 6.07397 -0.020002 0.028675 0.028395
10.08331 9.65115 3.96756 0.012801 -0.009397 -0.018759
8.61145 11.68735 4.18777 0.006780 -0.000951 0.008854
7.82538 11.57988 3.03686 -0.006328 0.013111 -0.003509
7.04783 12.65856 2.61312 0.001331 -0.005475 0.004836
7.05947 0.37833 3.35464 -0.007353 0.008864 -0.004783
7.88792 0.49631 4.47694 -0.007991 0.002597 -0.006017
8.66421 12.89918 4.88905 -0.001409 0.007547 -0.004389
5.60545 1.73725 1.95830 -0.003283 -0.007263 -0.016379
4.42739 2.47803 2.08669 -0.016533 0.015891 0.008715
3.75509 2.87630 0.93438 0.002790 -0.005415 -0.008184
4.23890 2.53002 13.20689 -0.006244 0.003453 -0.003274
5.41597 1.78904 13.10206 -0.008325 -0.001732 0.026815
6.11877 1.39938 0.70398 0.013697 -0.011158 -0.003313
12.09063 6.85188 11.03522 0.002931 0.008696 -0.004972
3.38171 8.51751 1.88024 -0.005718 0.001330 -0.020490
6.20165 2.16001 8.90898 -0.003129 0.008957 -0.005902
8.43818 7.47215 12.39154 0.005505 -0.016135 -0.000700
13.38850 13.01588 4.43127 -0.013864 -0.017950 -0.013775
12.26184 1.05855 10.93614 -0.001989 -0.000603 -0.000879
6.69149 5.62570 4.89249 -0.007882 0.030299 0.011746
3.73612 9.64148 9.49399 0.016023 -0.006269 -0.001737
12.04159 5.03058 7.39009 -0.005867 0.005494 -0.021546
9.29662 10.56520 4.71091 -0.000199 -0.011625 -0.010571
3.80140 11.12582 6.75838 0.010146 0.037501 0.030523
12.21052 4.84180 12.20285 0.001053 -0.002999 0.008159
12.55431 8.95064 10.14728 -0.009666 0.006904 -0.015233
3.06589 6.27894 2.51668 0.002643 -0.006239 0.012604
3.34115 10.49504 0.61120 -0.003566 -0.028942 0.006036
12.31046 11.48107 12.73222 -0.012355 -0.013557 -0.017093
7.70408 1.04254 10.32802 -0.004500 0.015610 0.001066
4.86073 3.84577 7.99548 0.002936 -0.006414 -0.009632
9.76711 5.77129 13.34688 0.003285 0.004917 0.000981
6.56094 8.46429 11.37082 0.003023 -0.004359 -0.004056
10.91166 2.79281 2.57745 -0.028413 0.011743 0.009207
11.92390 11.29848 5.06995 0.009842 0.009045 -0.010785
1.52700 1.24786 4.63183 0.013814 0.004300 -0.004897
10.32102 13.33471 10.33657 -0.005050 0.002195 0.000166
2.32661 3.63846 10.99015 0.004106 0.000242 -0.005503
1.20866 0.97696 10.89275 0.017250 -0.012851 0.005364
4.68426 4.41851 5.11573 -0.011357 -0.006620 -0.003683
8.16660 7.42797 4.89988 -0.009754 0.000035 -0.003527
2.00576 8.06208 9.18305 0.006355 0.003254 0.002206
5.89465 10.59716 9.37740 0.001490 0.000252 0.002049
6.25397 1.46457 3.14943 0.031065 -0.018738 0.020842
10.54131 5.67561 9.07553 -0.001402 -0.005903 0.002649
13.01467 4.87527 5.25118 0.010239 -0.008573 -0.014079
8.77748 10.87908 6.98023 0.012305 -0.021012 -0.022446
10.22354 9.66592 2.75947 -0.003797 0.005499 -0.006781
1.37266 9.89460 11.98417 0.002972 -0.001189 0.001200
1.03926 5.27749 0.53216 -0.002927 0.002447 -0.001583
5.22741 10.37966 2.44654 0.000296 -0.001139 0.004180
5.40456 11.63969 4.58071 0.003612 0.004343 0.001595
2.20189 9.27441 6.22993 -0.007246 -0.003129 0.000443
2.03548 8.00225 4.09889 0.002015 0.003633 -0.004708
6.51526 11.59196 6.75021 0.001463 0.003758 0.001457
7.53653 0.10380 7.78139 0.010974 0.002486 0.000590
3.62727 1.74069 8.57106 -0.002318 0.006686 0.004784
2.59839 13.17164 7.54559 0.010145 0.007777 0.003919
5.44927 6.23351 9.67207 -0.000811 0.002940 -0.002438
8.89827 3.30617 11.98136 -0.001706 0.003382 0.001193
10.26263 7.73802 0.79707 0.002914 0.000028 0.006090
12.01542 9.46303 0.90085 0.010719 0.006715 0.007718
10.25513 11.47672 11.06538 0.005230 0.006047 -0.007095
8.51311 9.73953 10.92634 -0.005185 -0.000825 -0.011636
1.28973 11.83756 0.15583 -0.007071 0.008077 0.017363
1.83010 12.52845 2.48236 -0.008518 -0.001489 0.001985
11.08924 13.08638 3.25784 0.004199 -0.002287 -0.006143
10.55200 12.30125 0.97752 0.006421 0.002583 0.001185
1.48871 1.79996 7.66033 -0.014836 -0.012788 -0.002149
10.89823 12.23908 7.72961 -0.003741 0.005129 0.001559
9.78437 1.12880 11.96973 -0.000367 -0.003443 0.001720
9.13821 1.91421 0.67001 -0.000883 -0.007026 -0.001480
13.26398 2.67160 1.61813 0.002226 -0.000565 -0.005689
0.46663 1.83739 12.93253 -0.005861 -0.003983 -0.002732
8.91745 4.07084 1.15820 -0.002636 0.002024 -0.015845
7.00457 5.23519 2.22047 -0.012653 0.009021 -0.006374
8.49406 4.15234 6.10624 -0.004130 0.001782 0.007260
10.39531 2.93176 5.03421 0.003138 -0.004342 0.005559
7.23236 9.09244 7.22351 -0.006220 0.003086 0.001056
3.12167 6.13232 7.17645 0.004407 0.004982 -0.005663
1.08983 10.11735 9.31119 -0.005736 -0.009657 -0.006324
13.40076 12.11265 9.97226 -0.005224 -0.005585 -0.004415
3.56851 0.29024 11.57337 -0.001494 -0.010450 0.001188
4.73319 11.64329 11.05229 0.004909 -0.005821 0.004063
13.28817 3.36013 11.25898 -0.000324 0.003661 -0.002063
11.52571 3.44307 9.50349 0.014925 0.006626 -0.004824
1.15918 4.96982 6.92532 -0.005822 -0.009265 0.010640
2.92270 4.32942 8.53594 0.014949 -0.003098 -0.011209
11.79745 7.26196 3.76326 -0.006312 -0.001115 0.005141
9.74165 8.43161 8.26956 0.006335 -0.009236 -0.015815
7.79785 10.63932 2.48765 -0.002029 -0.001493 -0.005592
6.39967 12.54508 1.74558 0.001043 0.007405 0.001313
7.87849 1.43460 5.02735 0.001383 0.006273 0.005145
9.28566 12.98954 5.77749 0.001503 -0.001746 -0.000578
4.07115 2.74676 3.08262 0.009933 -0.005122 -0.007770
2.84413 3.46949 1.02993 -0.002213 -0.000649 0.006725
5.80405 1.49472 12.12657 -0.002741 -0.000553 0.004277
7.05014 0.84289 0.60703 -0.000864 0.000513 0.002092
11.31591 6.59192 10.41623 -0.011855 -0.007020 -0.001296
3.69681 2.84160 12.31626 -0.006138 -0.002159 0.010812
-----------------------------------------------------------------------------------
total drift: -0.000093 0.002633 0.037555
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6439785820 eV
energy without entropy= -1428.6911164356 energy(sigma->0) = -1428.65969120
d Force = 0.3266398E-04[ 0.142E-04, 0.512E-04] d Energy = 0.3850390E-04-0.584E-05
d Force =-0.3350334E+00[-0.335E+00,-0.335E+00] d Ewald =-0.3350335E+00 0.544E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1681922E-03 (-0.2321380E-01)
number of electron 692.0000016 magnetization
augmentation part 29.5127973 magnetization
free energy = -0.142864415339E+04 energy without entropy= -0.142869115072E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3770558E-03 (-0.4814154E-03)
number of electron 692.0000016 magnetization
augmentation part 29.5129494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9758
0.9758
free energy = -0.142864453045E+04 energy without entropy= -0.142869154292E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2583274E-04 (-0.1214463E-04)
number of electron 692.0000016 magnetization
augmentation part 29.5127709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
0.9892 2.0234
free energy = -0.142864450462E+04 energy without entropy= -0.142869148595E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 134( 4) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4030080E-06 (-0.6498652E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5127709 magnetization
free energy = -0.142864450502E+04 energy without entropy= -0.142869141832E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1542 2 -55.2514 3 -55.2691 4 -57.1739 5 -55.1176
6 -55.3242 7 -55.3365 8 -55.2212 9 -57.2624 10 -57.2873
11 -55.3803 12 -54.4604 13 -54.3410 14 -55.8926 15 -54.3938
16 -54.5117 17 -55.6941 18 -54.2719 19 -54.3719 20 -55.4074
21 -54.4277 22 -54.2643 23 -57.4250 24 -55.5328 25 -55.5268
26 -57.4652 27 -55.4309 28 -55.5375 29 -55.5066 30 -55.3534
31 -57.4017 32 -57.4419 33 -55.3149 34 -54.1289 35 -54.0786
36 -55.4453 37 -53.8961 38 -54.1517 39 -55.5804 40 -54.1472
41 -54.3210 42 -55.2668 43 -54.2803 44 -54.1361 45 -57.3237
46 -55.3487 47 -55.4244 48 -57.3085 49 -55.2914 50 -55.4979
51 -55.2724 52 -55.2177 53 -56.9592 54 -57.5137 55 -55.3772
56 -54.2054 57 -54.2956 58 -55.7058 59 -54.1785 60 -54.2780
61 -55.9841 62 -54.3955 63 -54.5638 64 -55.4075 65 -54.6671
66 -54.5100 67 -57.2287 68 -55.3983 69 -55.3947 70 -57.2844
71 -55.2416 72 -55.3411 73 -55.3901 74 -55.3187 75 -57.3282
76 -57.1713 77 -55.3186 78 -54.1842 79 -54.2390 80 -55.7610
81 -54.1486 82 -54.1964 83 -56.4750 84 -55.0633 85 -55.0480
86 -56.0687 87 -55.2012 88 -54.6425 89 -57.8935 90 -55.6206
91 -55.6248 92 -57.7410 93 -55.4308 94 -55.4596 95 -55.4392
96 -55.4200 97 -57.3602 98 -57.3100 99 -55.4497 100 -54.5464
101 -54.4322 102 -55.8736 103 -54.3167 104 -54.5239 105 -55.4628
106 -53.7883 107 -53.8538 108 -53.6419 109 -53.9720 110 -54.0485
111 -70.2729 112 -70.6456 113 -70.9032 114 -70.8686 115 -70.7050
116 -70.5810 117 -70.6024 118 -70.7018 119 -71.2109 120 -70.8118
121 -77.2865 122 -75.8424 123 -75.8202 124 -75.9632 125 -76.0215
126 -76.8724 127 -76.1005 128 -76.1847 129 -76.1386 130 -76.1446
131 -77.3017 132 -76.1003 133 -75.9433 134 -75.5372 135 -75.7732
136 -77.2003 137 -75.8593 138 -76.0196 139 -76.0099 140 -75.8813
141 -77.1394 142 -76.7115 143 -76.4666 144 -76.0740 145 -76.0017
146 -37.9663 147 -38.1335 148 -37.6424 149 -37.6510 150 -37.7781
151 -37.7898 152 -37.4840 153 -37.5298 154 -37.7700 155 -37.6673
156 -38.4076 157 -38.2189 158 -37.2835 159 -37.4140 160 -36.9919
161 -37.3016 162 -37.3330 163 -37.4334 164 -37.5797 165 -37.4482
166 -38.3005 167 -38.1333 168 -37.2360 169 -37.7228 170 -37.4135
171 -37.4434 172 -37.6407 173 -37.7316 174 -38.0356 175 -37.8599
176 -38.1861 177 -38.2650 178 -37.2804 179 -37.6870 180 -37.3829
181 -37.2062 182 -37.9022 183 -38.1211 184 -38.2007 185 -37.7597
186 -38.3397 187 -38.3723 188 -37.7078 189 -37.7473 190 -37.6047
191 -37.8202 192 -36.8794 193 -37.0557 194 -37.3164 195 -37.5734
196 -39.8402 197 -36.7885
E-fermi : -0.3926 XC(G=0): -7.3455 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0034 2.00000
2 -22.6886 2.00000
3 -22.6837 2.00000
4 -22.6225 2.00000
5 -22.6076 2.00000
6 -22.5677 2.00000
7 -22.5624 2.00000
8 -22.5433 2.00000
9 -22.4817 2.00000
10 -22.4500 2.00000
11 -22.4170 2.00000
12 -22.3978 2.00000
13 -22.3506 2.00000
14 -22.2949 2.00000
15 -22.2273 2.00000
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19 -21.9348 2.00000
20 -21.9124 2.00000
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22 -21.8633 2.00000
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24 -21.7424 2.00000
25 -21.5081 2.00000
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29 -19.8813 2.00000
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100 -11.2065 2.00000
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116 -10.2730 2.00000
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118 -10.2096 2.00000
119 -10.1827 2.00000
120 -10.1147 2.00000
121 -10.0538 2.00000
122 -10.0057 2.00000
123 -9.9192 2.00000
124 -9.7999 2.00000
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126 -9.5796 2.00000
127 -9.4781 2.00000
128 -9.4195 2.00000
129 -9.3297 2.00000
130 -9.2187 2.00000
131 -9.1768 2.00000
132 -9.1171 2.00000
133 -9.1080 2.00000
134 -9.0453 2.00000
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137 -8.8178 2.00000
138 -8.7999 2.00000
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144 -8.3588 2.00000
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148 -8.0738 2.00000
149 -8.0182 2.00000
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152 -7.8526 2.00000
153 -7.8037 2.00000
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160 -7.4296 2.00000
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168 -7.1221 2.00000
169 -7.1175 2.00000
170 -7.1040 2.00000
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172 -7.0296 2.00000
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175 -6.9642 2.00000
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208 -6.1079 2.00000
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211 -6.0052 2.00000
212 -5.9976 2.00000
213 -5.9562 2.00000
214 -5.9434 2.00000
215 -5.9219 2.00000
216 -5.9124 2.00000
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219 -5.8556 2.00000
220 -5.8306 2.00000
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223 -5.7523 2.00000
224 -5.7127 2.00000
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234 -5.4602 2.00000
235 -5.4520 2.00000
236 -5.4021 2.00000
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238 -5.3604 2.00000
239 -5.3280 2.00000
240 -5.3071 2.00000
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242 -5.2613 2.00000
243 -5.2377 2.00000
244 -5.2003 2.00000
245 -5.1862 2.00000
246 -5.1689 2.00000
247 -5.1224 2.00000
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250 -5.0855 2.00000
251 -5.0584 2.00000
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253 -4.9795 2.00000
254 -4.9608 2.00000
255 -4.9451 2.00000
256 -4.9187 2.00000
257 -4.8544 2.00000
258 -4.8415 2.00000
259 -4.8175 2.00000
260 -4.7866 2.00000
261 -4.7709 2.00000
262 -4.7403 2.00000
263 -4.6966 2.00000
264 -4.6494 2.00000
265 -4.6315 2.00000
266 -4.5638 2.00000
267 -4.4925 2.00000
268 -4.3958 2.00000
269 -4.3385 2.00000
270 -4.3218 2.00000
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272 -4.1562 2.00000
273 -4.1350 2.00000
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275 -4.0764 2.00000
276 -3.9950 2.00000
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278 -3.8617 2.00000
279 -3.8077 2.00000
280 -3.6991 2.00000
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282 -3.5596 2.00000
283 -3.4626 2.00000
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285 -3.4103 2.00000
286 -3.4042 2.00000
287 -3.2620 2.00000
288 -3.1449 2.00000
289 -3.0497 2.00000
290 -2.9826 2.00000
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295 -2.8490 2.00000
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306 -2.4939 2.00000
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309 -2.3863 2.00000
310 -2.3741 2.00000
311 -2.3586 2.00000
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313 -2.3132 2.00000
314 -2.2895 2.00000
315 -2.2426 2.00000
316 -2.2249 2.00000
317 -2.1891 2.00000
318 -2.0714 2.00000
319 -1.9857 2.00000
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321 -1.8862 2.00000
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324 -1.8195 2.00000
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326 -1.7954 2.00000
327 -1.7807 2.00000
328 -1.7509 2.00000
329 -1.6990 2.00000
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331 -1.6383 2.00000
332 -1.5642 2.00000
333 -1.5576 2.00000
334 -1.5045 2.00000
335 -1.4946 2.00000
336 -1.4676 2.00000
337 -1.4560 2.00000
338 -1.4125 2.00000
339 -1.4026 2.00000
340 -1.3272 2.00000
341 -1.2114 2.00000
342 -0.9067 2.00168
343 -0.7370 2.03519
344 -0.6394 2.07089
345 -0.5506 1.97490
346 -0.5319 1.91734
347 0.4741 -0.00000
348 0.5939 -0.00000
349 0.7842 -0.00000
350 0.8413 -0.00000
351 1.0196 -0.00000
352 1.1362 -0.00000
353 1.5934 -0.00000
354 1.6330 -0.00000
355 1.7718 -0.00000
356 1.7939 -0.00000
357 1.8367 -0.00000
358 1.9079 -0.00000
359 1.9228 -0.00000
360 2.1109 -0.00000
361 2.1729 -0.00000
362 2.6822 -0.00000
363 2.9289 -0.00000
364 3.0215 -0.00000
365 3.0277 -0.00000
366 3.0762 -0.00000
367 3.1726 -0.00000
368 3.1863 -0.00000
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370 3.2925 -0.00000
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375 3.5473 -0.00000
376 3.5489 -0.00000
377 3.5813 -0.00000
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380 3.7816 -0.00000
381 3.8198 -0.00000
382 3.9986 -0.00000
383 4.0679 -0.00000
384 4.1666 -0.00000
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386 4.5669 -0.00000
387 4.6121 -0.00000
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392 4.7603 -0.00000
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395 4.8669 -0.00000
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400 5.0262 0.00000
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403 5.1070 0.00000
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406 5.2491 0.00000
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408 5.4073 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.035 -0.308 -0.106 -0.004 -0.069
-4.358 2.233 0.286 0.055 0.236 0.067 0.003 0.045
-0.452 0.286 1.889 -0.197 0.247 0.204 -0.039 0.035
-0.035 0.055 -0.197 1.404 0.211 -0.039 0.119 0.028
-0.308 0.236 0.247 0.211 1.519 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.028 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3854.14770 90.52453 -2781.87999 -136.91252 2265.21559 1191.71018
Hartree 6005.08804 9680.80381 6627.28782 -283.79435 1159.60175 249.17061
E(xc) -2772.92885 -2774.64961 -2771.80429 1.10214 5.78367 5.03584
Local -10787.46867-18495.71349-12525.12060 449.81714 -3353.29066 -1357.90721
n-local -1259.59219 -1258.82295 -1258.69373 -8.37311 0.29674 -5.39433
augment 137.11091 139.34385 140.83196 -0.39559 2.26806 0.15167
Kinetic 11616.35983 11706.95164 11655.18587 -19.53767 -81.29101 -78.06198
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7642312 -15.7478432 -18.3785757 1.9060427 -1.4158528 4.7047738
in kB -12.8899182 -10.2704937 -11.9862156 1.2430909 -0.9233967 3.0683789
external PRESSURE = -11.7155425 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.510E+02 -.122E+02 -.782E+02 0.544E+02 0.133E+02 0.805E+02 -.348E+01 -.116E+01 -.231E+01 -.647E-04 -.247E-02 0.125E-02
-.581E+02 0.722E+02 -.964E+02 0.585E+02 -.729E+02 0.969E+02 -.482E+00 0.632E+00 -.581E+00 0.609E-03 -.536E-03 0.623E-03
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-.626E+02 -.646E+01 0.548E+01 0.621E+02 0.694E+01 -.664E+01 0.531E+00 -.474E+00 0.115E+01 0.129E-02 0.991E-03 0.118E-02
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-----------------------------------------------------------------------------------------------
0.119E+02 0.408E+01 0.596E+02 -.590E-12 0.405E-12 -.458E-12 -.118E+02 -.403E+01 -.595E+02 -.499E-01 -.400E-01 -.487E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62731 5.96703 11.96064 -0.004779 -0.000441 -0.003501
0.31152 6.67694 12.56710 0.003556 -0.008795 0.011742
0.40334 7.94515 11.97546 0.008313 0.000682 0.005978
12.79911 8.04949 10.93745 0.011276 0.001797 0.001353
1.32586 8.89250 12.40600 -0.001019 -0.000090 0.007580
2.12780 8.48992 13.46839 0.001813 0.004816 -0.009771
2.04298 7.21529 0.50875 0.003844 0.003758 0.001845
1.13986 6.25715 0.06436 0.007847 -0.003085 0.007685
2.87886 7.19952 1.73617 -0.009885 -0.006752 0.000693
3.02023 9.32756 0.76850 -0.007319 0.004484 -0.006552
3.64126 9.10622 3.14884 -0.003504 0.000637 -0.001065
4.58801 10.11932 3.28764 0.001530 -0.003053 0.003465
4.68384 10.83017 4.48534 -0.007519 0.004341 0.000538
3.82639 10.50654 5.53507 0.003423 0.002700 -0.002687
2.88068 9.48179 5.40246 0.007046 0.006690 -0.002440
2.78755 8.78289 4.21336 0.003009 -0.004189 -0.004105
4.48418 12.29852 7.06358 0.006783 0.008640 -0.006858
5.87276 12.39733 7.09956 -0.005517 -0.002351 0.009277
6.45349 0.04957 7.68649 -0.001553 0.000979 -0.002859
5.64246 1.05359 8.21664 0.000890 -0.005155 0.009069
4.25026 0.96233 8.13713 -0.008607 -0.001718 -0.007002
3.67601 13.31695 7.55623 -0.002060 -0.014340 0.003508
7.16045 2.06654 9.95215 -0.003333 0.001010 0.005163
7.29277 3.44341 10.50291 0.015893 0.006908 0.013102
6.36702 4.26614 9.85352 0.008081 -0.004626 0.007060
5.69281 3.46683 8.80927 -0.007888 0.008150 0.008116
6.18416 5.60710 10.17497 0.002676 0.010621 0.007483
7.04537 6.08956 11.15223 -0.005393 0.006186 -0.005675
7.99653 5.27636 11.77367 -0.004798 0.014760 -0.001637
8.14189 3.92202 11.49476 -0.003000 0.006388 0.005617
8.85588 6.13310 12.61979 0.002193 0.001281 -0.001274
7.25299 7.48741 11.61408 0.007800 0.002969 0.006096
9.30380 8.58716 12.59245 -0.014056 -0.016128 -0.009996
10.27219 8.53661 0.06248 0.002467 0.006434 -0.002265
11.26806 9.50309 0.11080 -0.003122 -0.009043 -0.004275
11.27698 10.54215 12.72180 0.012542 0.019309 0.005607
10.27504 10.63761 11.75673 0.006845 -0.001987 0.003292
9.29072 9.65797 11.68486 0.005735 0.006657 0.005646
12.62259 11.97962 0.45200 0.005282 0.000868 0.012334
0.48716 12.10314 0.84364 0.002342 -0.000924 -0.016656
0.79180 12.49982 2.15145 0.009705 -0.001680 0.000533
13.22261 12.80424 3.03102 -0.006384 0.004486 -0.015766
11.89365 12.78956 2.58423 0.007685 -0.002001 0.018373
11.58854 12.36360 1.30793 -0.008234 0.000863 -0.012111
12.54304 12.32442 5.31799 -0.006503 -0.004111 0.026403
12.59821 13.03255 6.60284 -0.009202 0.003919 0.011499
0.19295 0.46852 6.54644 0.008171 0.004072 0.006528
0.68479 0.52082 5.12581 0.002239 0.007177 0.002206
0.61560 1.14905 7.68505 0.003798 0.005263 0.004928
13.30847 0.95237 8.82949 0.016173 0.010560 -0.003716
12.13568 0.20308 8.79823 0.003681 0.010760 -0.007880
11.76786 12.89828 7.70456 0.002155 -0.007724 -0.008464
11.43491 0.31951 10.08961 -0.002017 -0.010384 -0.010642
0.03848 1.47756 10.24418 -0.003580 -0.012320 -0.012683
11.90309 1.47588 12.25253 0.000188 0.001621 0.005947
10.55251 1.49585 12.64764 0.004372 0.005409 0.005880
10.18726 1.94560 0.37781 -0.008714 -0.007806 0.002779
11.15868 2.40678 1.26762 -0.004434 0.000422 -0.005371
12.50503 2.35995 0.89805 -0.006103 -0.006331 0.003922
12.87799 1.88557 13.18181 0.006622 0.005910 -0.002113
9.76081 3.40083 3.03102 0.005601 -0.005366 -0.003990
8.79829 4.03485 2.23704 0.015630 -0.007018 0.010771
7.73199 4.70892 2.83892 0.002276 0.000207 0.002656
7.61582 4.75351 4.22649 -0.016363 0.006586 0.003342
8.57319 4.10325 5.01752 0.008625 -0.005564 -0.005751
9.63407 3.42693 4.42866 0.013842 -0.008157 -0.012055
5.38142 5.36814 5.40369 0.002746 0.002899 0.000201
5.10508 6.50641 6.35517 -0.009086 -0.012039 -0.007955
6.21330 7.36158 6.34670 -0.013939 0.002053 0.005271
7.16098 6.87333 5.32304 0.015067 -0.004317 0.001400
6.35762 8.44172 7.21407 0.008937 -0.005818 -0.005121
5.28897 8.64646 8.07472 -0.002444 0.002808 -0.006835
4.13775 7.85642 8.03857 0.004898 -0.007861 -0.010352
4.01372 6.75400 7.18931 0.000648 0.000197 0.000456
3.13872 8.47142 8.95911 -0.007130 -0.011327 -0.003141
5.08879 9.74653 9.04745 0.007840 -0.006586 -0.000385
3.03069 10.75885 10.03751 -0.008473 0.015042 0.006740
1.66643 10.91573 9.76945 -0.011960 0.010788 0.006769
0.99953 12.08402 10.12966 -0.000580 0.003658 0.000175
1.70614 13.15948 10.67591 0.006566 -0.006614 -0.004850
3.03680 12.95960 11.05807 -0.001341 0.000656 -0.000719
3.69182 11.76328 10.76555 0.003862 0.014817 0.010875
1.52898 3.59263 10.04649 -0.000337 -0.001407 0.012894
0.11810 3.05179 10.24158 0.001829 -0.001578 0.017675
12.58039 3.59267 9.27490 -0.012565 0.002444 -0.000367
12.96543 4.29387 8.18306 -0.003624 0.011866 -0.014195
0.89974 4.49509 7.87165 0.001721 -0.004051 -0.003600
1.87102 4.13064 8.73897 0.010868 0.005604 -0.002410
11.08321 5.87327 7.98949 0.003290 -0.000183 0.010076
10.86876 6.99438 7.06927 0.000295 -0.011273 -0.013948
11.50178 6.69950 5.85274 -0.000867 0.007038 -0.013263
12.28235 5.45067 6.03638 -0.011288 -0.006420 0.017728
11.37128 7.51887 4.73408 -0.003714 0.003203 -0.010324
10.61827 8.66930 4.94728 -0.004042 -0.006062 0.011467
10.10298 9.00838 6.20003 -0.006866 -0.016841 0.020314
10.18636 8.17861 7.30637 0.003088 0.004493 0.004599
9.32700 10.25667 6.07427 -0.000774 0.004555 0.010311
10.08304 9.65093 3.96769 0.012983 -0.010026 -0.006823
8.61152 11.68733 4.18810 0.002578 0.000892 0.003296
7.82536 11.58010 3.03717 -0.002665 0.006660 -0.003342
7.04804 12.65874 2.61344 -0.004869 -0.007349 -0.004782
7.05970 0.37849 3.35477 -0.001343 0.006325 -0.002171
7.88806 0.49631 4.47714 -0.005157 0.001170 -0.005089
8.66433 12.89917 4.88927 -0.003472 0.007790 -0.007386
5.60576 1.73723 1.95832 -0.002145 -0.008016 -0.012831
4.42782 2.47820 2.08734 -0.007904 0.009486 -0.001150
3.75510 2.87625 0.93527 -0.000864 -0.004027 -0.005998
4.23813 2.52951 13.20783 -0.001251 0.003325 -0.013398
5.41524 1.78859 13.10253 -0.008549 -0.000682 0.018134
6.11869 1.39905 0.70388 0.004624 -0.005666 0.003905
12.09097 6.85149 11.03543 -0.001336 0.000293 -0.003548
3.38191 8.51770 1.88040 -0.001377 0.004447 -0.005389
6.20192 2.16025 8.90947 -0.003788 0.006487 -0.007750
8.43880 7.47279 12.39122 0.003902 -0.017179 0.000458
13.38863 13.01564 4.43110 -0.012144 -0.012469 -0.004524
12.26167 1.05858 10.93602 -0.005327 -0.000648 -0.002879
6.69096 5.62580 4.89207 -0.003246 0.018359 0.006899
3.73586 9.64109 9.49383 0.007343 0.001447 0.003811
12.04155 5.03050 7.39010 -0.008349 0.002241 -0.014066
9.29639 10.56510 4.71112 0.002177 -0.013416 -0.011519
3.80180 11.12649 6.75866 0.000220 0.016255 0.014880
12.21074 4.84143 12.20363 0.002488 0.004200 0.002927
12.55435 8.95010 10.14726 -0.004900 -0.003765 -0.003017
3.06553 6.27936 2.51770 0.003637 -0.001973 0.005142
3.34149 10.49492 0.61120 0.000222 -0.011987 0.003437
12.31129 11.48115 12.73215 -0.008273 -0.007784 -0.019743
7.70347 1.04270 10.32944 0.003387 0.003450 0.001279
4.86176 3.84601 7.99504 -0.000768 -0.005241 -0.008988
9.76720 5.77179 13.34718 0.001652 0.005795 -0.001390
6.56189 8.46521 11.37034 -0.000162 -0.004145 -0.003725
10.91106 2.79304 2.57695 -0.017915 0.007704 0.013301
11.92387 11.29854 5.06951 0.004512 0.002055 -0.008212
1.52747 1.24752 4.63207 0.008958 0.002795 -0.002978
10.32053 13.33528 10.33613 -0.006774 -0.001615 0.000820
2.32751 3.63770 10.98916 -0.011766 0.000538 -0.017346
1.20834 0.97653 10.89290 0.018907 -0.009637 0.004547
4.68368 4.41850 5.11484 -0.004771 -0.001682 0.001656
8.16615 7.42775 4.89952 -0.000651 0.005550 -0.005405
2.00536 8.06181 9.18321 -0.001491 -0.000444 0.002451
5.89415 10.59702 9.37731 -0.002250 -0.006686 -0.002084
6.25497 1.46477 3.14919 0.021285 -0.009997 0.019901
10.54118 5.67559 9.07587 0.003236 -0.007134 -0.003760
13.01434 4.87461 5.25085 -0.007185 0.007915 0.006847
8.77749 10.87889 6.98037 -0.001792 -0.003961 -0.002711
10.22353 9.66563 2.75973 -0.004395 0.007299 -0.012763
1.37288 9.89426 11.98422 0.002703 0.000334 -0.000138
1.03909 5.27762 0.53285 -0.002977 0.000889 -0.001045
5.22746 10.37963 2.44684 0.000493 -0.001175 0.003396
5.40463 11.63989 4.58122 0.005613 0.005858 0.000219
2.20172 9.27514 6.23012 -0.005786 -0.002135 -0.001921
2.03516 8.00300 4.09893 -0.000171 0.001318 -0.004780
6.51540 11.59230 6.75055 0.001521 0.002803 0.000984
7.53670 0.10428 7.78168 0.010511 0.001774 0.000642
3.62761 1.74126 8.57146 0.000844 0.000528 0.001657
2.59868 13.17206 7.54596 0.006454 0.006253 0.003615
5.45014 6.23415 9.67132 0.000160 0.000212 -0.001777
8.89770 3.30659 11.98226 0.001035 0.001099 0.002760
10.26259 7.73899 0.79719 0.002951 0.000379 0.005141
12.01550 9.46369 0.90117 0.009826 0.006162 0.006261
10.25637 11.47657 11.06452 0.005914 0.006470 -0.007135
8.51445 9.73961 10.92560 -0.004700 -0.000136 -0.011929
1.29018 11.83752 0.15571 -0.000793 0.006590 0.012488
1.83032 12.52833 2.48294 -0.001191 -0.001896 0.001861
11.08957 13.08640 3.25735 0.002265 -0.000906 -0.004058
10.55284 12.30154 0.97671 0.002045 0.002304 0.000291
1.48875 1.79948 7.66039 -0.009999 -0.009920 -0.003018
10.89795 12.23960 7.72942 -0.008166 0.000862 0.001457
9.78419 1.12872 11.96956 -0.000459 -0.003351 0.001749
9.13811 1.91411 0.67018 -0.002755 -0.007494 -0.002374
13.26358 2.67149 1.61819 -0.000301 -0.001622 -0.008478
0.46620 1.83697 12.93223 -0.001955 -0.003228 -0.001150
8.91709 4.07077 1.15776 -0.001880 0.000604 -0.003385
7.00421 5.23489 2.22011 -0.013291 0.009850 -0.008506
8.49356 4.15265 6.10575 -0.001583 0.000111 0.003553
10.39505 2.93219 5.03417 -0.001511 -0.000897 -0.001664
7.23175 9.09228 7.22301 -0.003568 0.005133 0.001347
3.12108 6.13219 7.17578 0.002913 0.004310 -0.005227
1.08947 10.11681 9.31110 -0.002068 -0.003601 -0.003736
13.40038 12.11238 9.97211 -0.004462 -0.005119 -0.004281
3.56806 0.28975 11.57345 -0.000399 -0.009674 0.001672
4.73283 11.64272 11.05241 -0.000654 -0.004436 0.002585
13.28862 3.36020 11.25888 0.002469 0.000972 -0.007545
11.52588 3.44349 9.50360 0.005779 0.003763 -0.000108
1.15887 4.96895 6.92459 -0.002399 -0.003460 0.000171
2.92276 4.32820 8.53457 0.009245 -0.005182 -0.008136
11.79684 7.26160 3.76343 -0.005287 -0.001459 0.001607
9.74183 8.43128 8.26971 0.002227 -0.007470 -0.007667
7.79778 10.63964 2.48776 -0.001934 -0.001593 -0.004945
6.39994 12.54531 1.74569 0.003477 0.007560 0.004600
7.87896 1.43459 5.02747 0.000683 0.008147 0.005827
9.28587 12.98951 5.77747 0.003907 -0.000773 0.003793
4.07230 2.74715 3.08313 0.006324 -0.002682 0.001696
2.84439 3.46962 1.03088 -0.005430 0.001081 0.007928
5.80286 1.49425 12.12684 -0.003495 -0.000158 0.004107
7.04978 0.84260 0.60694 0.006690 -0.003405 -0.000358
11.31603 6.59143 10.41655 -0.008044 -0.005089 0.000643
3.69592 2.84088 12.31708 -0.005718 -0.002381 0.014044
-----------------------------------------------------------------------------------
total drift: 0.005537 0.009876 0.065862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6445050181 eV
energy without entropy= -1428.6914183223 energy(sigma->0) = -1428.66014279
d Force = 0.4736551E-03[ 0.287E-03, 0.660E-03] d Energy = 0.5264360E-03-0.528E-04
d Force =-0.5318384E+00[-0.531E+00,-0.532E+00] d Ewald =-0.5318375E+00-0.857E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000526 1 .order -0.000474 -0.000660 -0.000287
(g-gl).g = 0.255E-02 g.g = 0.303E-02 gl.gl = 0.252E-02
g(Force) = 0.303E-02 g(Stress)= 0.000E+00 ortho = 0.127E-03
gamma = 1.01156
trial = 0.20895
opt step = 0.28366 (harmonic = 0.36975) maximal distance =0.00192790
next E = -1428.644559 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.7192158E-04 (-0.3021423E-02)
number of electron 692.0000016 magnetization
augmentation part 29.5129409 magnetization
free energy = -0.142864457654E+04 energy without entropy= -0.142869146514E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.5292878E-04 (-0.6525196E-04)
number of electron 692.0000016 magnetization
augmentation part 29.5129624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
0.9463
free energy = -0.142864462947E+04 energy without entropy= -0.142869150512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 135( 3) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.3462541E-05 (-0.1306506E-05)
number of electron 692.0000016 magnetization
augmentation part 29.5129624 magnetization
free energy = -0.142864462600E+04 energy without entropy= -0.142869149080E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1544 2 -55.2517 3 -55.2692 4 -57.1733 5 -55.1175
6 -55.3242 7 -55.3365 8 -55.2215 9 -57.2626 10 -57.2882
11 -55.3812 12 -54.4612 13 -54.3421 14 -55.8930 15 -54.3948
16 -54.5124 17 -55.6945 18 -54.2719 19 -54.3721 20 -55.4074
21 -54.4279 22 -54.2644 23 -57.4251 24 -55.5327 25 -55.5268
26 -57.4649 27 -55.4307 28 -55.5369 29 -55.5060 30 -55.3531
31 -57.4014 32 -57.4420 33 -55.3145 34 -54.1285 35 -54.0781
36 -55.4451 37 -53.8961 38 -54.1514 39 -55.5800 40 -54.1477
41 -54.3214 42 -55.2664 43 -54.2799 44 -54.1354 45 -57.3237
46 -55.3489 47 -55.4245 48 -57.3082 49 -55.2914 50 -55.4980
51 -55.2725 52 -55.2179 53 -56.9590 54 -57.5137 55 -55.3769
56 -54.2054 57 -54.2956 58 -55.7057 59 -54.1782 60 -54.2776
61 -55.9844 62 -54.3957 63 -54.5641 64 -55.4077 65 -54.6667
66 -54.5098 67 -57.2290 68 -55.3984 69 -55.3945 70 -57.2845
71 -55.2411 72 -55.3409 73 -55.3903 74 -55.3194 75 -57.3291
76 -57.1705 77 -55.3189 78 -54.1849 79 -54.2395 80 -55.7613
81 -54.1487 82 -54.1965 83 -56.4748 84 -55.0636 85 -55.0475
86 -56.0687 87 -55.2013 88 -54.6429 89 -57.8936 90 -55.6204
91 -55.6246 92 -57.7406 93 -55.4304 94 -55.4592 95 -55.4390
96 -55.4200 97 -57.3609 98 -57.3097 99 -55.4496 100 -54.5461
101 -54.4320 102 -55.8741 103 -54.3168 104 -54.5241 105 -55.4630
106 -53.7887 107 -53.8539 108 -53.6416 109 -53.9717 110 -54.0487
111 -70.2727 112 -70.6453 113 -70.9021 114 -70.8690 115 -70.7037
116 -70.5800 117 -70.6032 118 -70.7011 119 -71.2116 120 -70.8117
121 -77.2849 122 -75.8434 123 -75.8182 124 -75.9640 125 -76.0228
126 -76.8740 127 -76.1010 128 -76.1835 129 -76.1384 130 -76.1453
131 -77.2990 132 -76.1004 133 -75.9430 134 -75.5378 135 -75.7728
136 -77.1991 137 -75.8604 138 -76.0190 139 -76.0120 140 -75.8796
141 -77.1406 142 -76.7125 143 -76.4662 144 -76.0752 145 -76.0010
146 -37.9665 147 -38.1340 148 -37.6428 149 -37.6521 150 -37.7784
151 -37.7905 152 -37.4840 153 -37.5300 154 -37.7694 155 -37.6676
156 -38.4073 157 -38.2190 158 -37.2825 159 -37.4137 160 -36.9922
161 -37.3010 162 -37.3343 163 -37.4346 164 -37.5795 165 -37.4481
166 -38.3011 167 -38.1342 168 -37.2359 169 -37.7228 170 -37.4124
171 -37.4433 172 -37.6393 173 -37.7320 174 -38.0346 175 -37.8583
176 -38.1862 177 -38.2658 178 -37.2803 179 -37.6874 180 -37.3828
181 -37.2054 182 -37.9013 183 -38.1223 184 -38.2027 185 -37.7590
186 -38.3397 187 -38.3734 188 -37.7072 189 -37.7464 190 -37.6048
191 -37.8207 192 -36.8807 193 -37.0559 194 -37.3156 195 -37.5743
196 -39.8397 197 -36.7876
E-fermi : -0.3925 XC(G=0): -7.3454 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0030 2.00000
2 -22.6881 2.00000
3 -22.6827 2.00000
4 -22.6223 2.00000
5 -22.6066 2.00000
6 -22.5677 2.00000
7 -22.5638 2.00000
8 -22.5440 2.00000
9 -22.4802 2.00000
10 -22.4501 2.00000
11 -22.4179 2.00000
12 -22.3982 2.00000
13 -22.3508 2.00000
14 -22.2957 2.00000
15 -22.2266 2.00000
16 -22.0979 2.00000
17 -22.0777 2.00000
18 -21.9879 2.00000
19 -21.9346 2.00000
20 -21.9133 2.00000
21 -21.8781 2.00000
22 -21.8635 2.00000
23 -21.8013 2.00000
24 -21.7412 2.00000
25 -21.5068 2.00000
26 -20.2929 2.00000
27 -19.9512 2.00000
28 -19.8867 2.00000
29 -19.8815 2.00000
30 -19.7798 2.00000
31 -19.7534 2.00000
32 -19.7390 2.00000
33 -19.6960 2.00000
34 -19.6551 2.00000
35 -19.3875 2.00000
36 -18.1768 2.00000
37 -18.0994 2.00000
38 -17.9789 2.00000
39 -17.9328 2.00000
40 -17.7643 2.00000
41 -17.2944 2.00000
42 -17.1371 2.00000
43 -17.1200 2.00000
44 -16.9804 2.00000
45 -16.9111 2.00000
46 -16.8530 2.00000
47 -16.7685 2.00000
48 -16.6906 2.00000
49 -16.5941 2.00000
50 -16.4003 2.00000
51 -16.0301 2.00000
52 -15.9572 2.00000
53 -15.8620 2.00000
54 -15.7573 2.00000
55 -15.6344 2.00000
56 -15.3715 2.00000
57 -15.2850 2.00000
58 -15.2480 2.00000
59 -15.0686 2.00000
60 -15.0177 2.00000
61 -14.9990 2.00000
62 -14.7893 2.00000
63 -14.7580 2.00000
64 -14.7277 2.00000
65 -14.4278 2.00000
66 -14.3388 2.00000
67 -14.2899 2.00000
68 -14.2372 2.00000
69 -14.1997 2.00000
70 -14.1816 2.00000
71 -14.0962 2.00000
72 -14.0247 2.00000
73 -13.9910 2.00000
74 -13.9748 2.00000
75 -13.9304 2.00000
76 -13.8702 2.00000
77 -13.7153 2.00000
78 -13.6399 2.00000
79 -13.4943 2.00000
80 -13.3843 2.00000
81 -13.0494 2.00000
82 -12.9269 2.00000
83 -12.8970 2.00000
84 -12.7833 2.00000
85 -12.6638 2.00000
86 -12.5765 2.00000
87 -12.5521 2.00000
88 -12.5091 2.00000
89 -12.4513 2.00000
90 -12.2908 2.00000
91 -12.1803 2.00000
92 -12.0105 2.00000
93 -11.9647 2.00000
94 -11.7563 2.00000
95 -11.7054 2.00000
96 -11.6257 2.00000
97 -11.4746 2.00000
98 -11.4581 2.00000
99 -11.3282 2.00000
100 -11.2065 2.00000
101 -11.1712 2.00000
102 -11.0734 2.00000
103 -11.0464 2.00000
104 -10.9970 2.00000
105 -10.9900 2.00000
106 -10.8992 2.00000
107 -10.8330 2.00000
108 -10.6971 2.00000
109 -10.6622 2.00000
110 -10.5742 2.00000
111 -10.5506 2.00000
112 -10.5323 2.00000
113 -10.4239 2.00000
114 -10.3797 2.00000
115 -10.3458 2.00000
116 -10.2732 2.00000
117 -10.2672 2.00000
118 -10.2095 2.00000
119 -10.1827 2.00000
120 -10.1147 2.00000
121 -10.0540 2.00000
122 -10.0057 2.00000
123 -9.9193 2.00000
124 -9.8000 2.00000
125 -9.7122 2.00000
126 -9.5798 2.00000
127 -9.4781 2.00000
128 -9.4193 2.00000
129 -9.3297 2.00000
130 -9.2186 2.00000
131 -9.1768 2.00000
132 -9.1170 2.00000
133 -9.1082 2.00000
134 -9.0452 2.00000
135 -8.9504 2.00000
136 -8.8627 2.00000
137 -8.8178 2.00000
138 -8.8000 2.00000
139 -8.7876 2.00000
140 -8.7143 2.00000
141 -8.7062 2.00000
142 -8.4686 2.00000
143 -8.4024 2.00000
144 -8.3587 2.00000
145 -8.2845 2.00000
146 -8.1474 2.00000
147 -8.1115 2.00000
148 -8.0735 2.00000
149 -8.0182 2.00000
150 -7.9040 2.00000
151 -7.8715 2.00000
152 -7.8525 2.00000
153 -7.8037 2.00000
154 -7.7793 2.00000
155 -7.7165 2.00000
156 -7.6760 2.00000
157 -7.6294 2.00000
158 -7.5758 2.00000
159 -7.5339 2.00000
160 -7.4297 2.00000
161 -7.3990 2.00000
162 -7.3448 2.00000
163 -7.3014 2.00000
164 -7.2165 2.00000
165 -7.1913 2.00000
166 -7.1568 2.00000
167 -7.1463 2.00000
168 -7.1222 2.00000
169 -7.1176 2.00000
170 -7.1041 2.00000
171 -7.0519 2.00000
172 -7.0295 2.00000
173 -7.0171 2.00000
174 -7.0003 2.00000
175 -6.9643 2.00000
176 -6.9365 2.00000
177 -6.9127 2.00000
178 -6.8928 2.00000
179 -6.8537 2.00000
180 -6.8249 2.00000
181 -6.8171 2.00000
182 -6.8016 2.00000
183 -6.7489 2.00000
184 -6.7442 2.00000
185 -6.6925 2.00000
186 -6.6820 2.00000
187 -6.6642 2.00000
188 -6.6323 2.00000
189 -6.5880 2.00000
190 -6.5675 2.00000
191 -6.5217 2.00000
192 -6.4840 2.00000
193 -6.4649 2.00000
194 -6.4388 2.00000
195 -6.3972 2.00000
196 -6.3900 2.00000
197 -6.3795 2.00000
198 -6.3646 2.00000
199 -6.3399 2.00000
200 -6.2974 2.00000
201 -6.2740 2.00000
202 -6.2254 2.00000
203 -6.1915 2.00000
204 -6.1761 2.00000
205 -6.1454 2.00000
206 -6.1222 2.00000
207 -6.1113 2.00000
208 -6.1078 2.00000
209 -6.0566 2.00000
210 -6.0232 2.00000
211 -6.0053 2.00000
212 -5.9977 2.00000
213 -5.9562 2.00000
214 -5.9434 2.00000
215 -5.9222 2.00000
216 -5.9124 2.00000
217 -5.8920 2.00000
218 -5.8699 2.00000
219 -5.8557 2.00000
220 -5.8304 2.00000
221 -5.8009 2.00000
222 -5.7724 2.00000
223 -5.7524 2.00000
224 -5.7127 2.00000
225 -5.6851 2.00000
226 -5.6822 2.00000
227 -5.6414 2.00000
228 -5.6234 2.00000
229 -5.5817 2.00000
230 -5.5479 2.00000
231 -5.5348 2.00000
232 -5.5170 2.00000
233 -5.5100 2.00000
234 -5.4602 2.00000
235 -5.4521 2.00000
236 -5.4023 2.00000
237 -5.3808 2.00000
238 -5.3605 2.00000
239 -5.3281 2.00000
240 -5.3073 2.00000
241 -5.2867 2.00000
242 -5.2614 2.00000
243 -5.2377 2.00000
244 -5.2003 2.00000
245 -5.1866 2.00000
246 -5.1689 2.00000
247 -5.1224 2.00000
248 -5.1088 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3854.33891 90.09626 -2781.07066 -136.74383 2265.16288 1191.91089
Hartree 6004.96725 9680.54841 6627.83637 -283.75461 1159.58034 249.32931
E(xc) -2772.93380 -2774.65472 -2771.80670 1.10270 5.78365 5.03630
Local -10787.14909-18495.03702-12526.45795 449.62271 -3353.21701 -1358.26628
n-local -1259.60103 -1258.82849 -1258.70374 -8.37476 0.29786 -5.39420
augment 137.11147 139.34360 140.83235 -0.39557 2.26742 0.15152
Kinetic 11616.41000 11707.00035 11655.19510 -19.54832 -81.29818 -78.06337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7197383 -15.7172336 -18.3608291 1.9083239 -1.4230539 4.7041727
in kB -12.8609006 -10.2505305 -11.9746416 1.2445786 -0.9280932 3.0679868
external PRESSURE = -11.6953576 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.239E+02 -.182E+02 -.568E+02 -.262E+02 0.196E+02 0.620E+02 0.237E+01 -.142E+01 -.522E+01 -.107E-03 0.276E-03 -.638E-04
0.229E+02 0.500E+02 0.556E+02 -.230E+02 -.551E+02 -.586E+02 0.837E-01 0.505E+01 0.298E+01 -.122E-03 -.277E-03 -.783E-04
0.376E+02 0.220E+02 0.619E+02 -.411E+02 -.226E+02 -.666E+02 0.349E+01 0.622E+00 0.466E+01 -.205E-03 -.577E-03 -.843E-04
-.728E+00 -.462E+02 -.377E+02 0.648E+00 0.513E+02 0.406E+02 0.808E-01 -.508E+01 -.293E+01 -.353E-04 0.129E-03 0.272E-03
-.272E+02 -.341E+02 -.467E+02 0.305E+02 0.346E+02 0.516E+02 -.329E+01 -.472E+00 -.481E+01 0.142E-03 -.198E-03 0.373E-03
0.375E+02 -.161E+02 -.438E+02 -.394E+02 0.176E+02 0.492E+02 0.191E+01 -.148E+01 -.538E+01 -.769E-03 -.369E-04 0.794E-04
0.444E+02 -.301E+02 -.173E+02 -.492E+02 0.332E+02 0.179E+02 0.478E+01 -.315E+01 -.532E+00 -.308E-03 0.272E-03 -.647E-03
-.128E+02 0.262E+02 0.254E+02 0.148E+02 -.279E+02 -.305E+02 -.206E+01 0.160E+01 0.512E+01 0.292E-03 0.256E-03 -.176E-03
-.394E+02 0.370E+02 0.215E+02 0.443E+02 -.400E+02 -.221E+02 -.492E+01 0.296E+01 0.578E+00 0.266E-03 -.990E-04 -.168E-03
0.546E+02 0.364E+01 0.315E+02 -.601E+02 -.554E+01 -.359E+02 0.551E+01 0.189E+01 0.437E+01 0.237E-03 0.242E-03 0.897E-04
0.109E+02 -.182E+02 0.159E+02 -.139E+02 0.200E+02 -.207E+02 0.302E+01 -.175E+01 0.483E+01 0.372E-03 0.343E-03 -.386E-03
-----------------------------------------------------------------------------------------------
0.118E+02 0.404E+01 0.595E+02 0.169E-12 -.732E-12 -.165E-11 -.118E+02 -.405E+01 -.595E+02 0.497E-02 0.770E-02 0.280E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62742 5.96690 11.96079 -0.006102 -0.002243 -0.002871
0.31161 6.67684 12.56723 0.002439 -0.007571 0.010780
0.40343 7.94506 11.97549 0.009328 -0.000880 0.007443
12.79922 8.04928 10.93754 0.009628 0.007620 -0.004197
1.32591 8.89240 12.40602 0.001610 -0.000589 0.010758
2.12789 8.48993 13.46857 -0.001559 0.004693 -0.014025
2.04301 7.21534 0.50898 0.001502 0.001433 0.001399
1.13982 6.25714 0.06454 0.010337 -0.001288 0.010263
2.87885 7.19962 1.73638 -0.010351 -0.008134 0.003047
3.02034 9.32762 0.76855 -0.008748 -0.000976 -0.005613
3.64123 9.10640 3.14902 -0.005073 -0.001516 -0.006883
4.58797 10.11941 3.28774 0.003247 -0.001277 0.003847
4.68384 10.83031 4.48540 -0.007645 0.004970 -0.000889
3.82636 10.50670 5.53501 0.003273 0.006550 0.003775
2.88058 9.48206 5.40245 0.004787 0.007154 -0.000539
2.78741 8.78313 4.21341 0.002945 -0.002715 -0.003798
4.48424 12.29863 7.06372 0.008784 0.009189 -0.006757
5.87279 12.39741 7.09971 -0.004184 -0.000238 0.010632
6.45354 0.04968 7.68666 -0.000981 -0.000782 -0.003673
5.64252 1.05367 8.21675 0.002634 -0.003511 0.011299
4.25036 0.96240 8.13727 -0.011384 0.000075 -0.005494
3.67609 13.31701 7.55639 -0.000982 -0.011613 0.004938
7.16042 2.06655 9.95250 -0.007288 0.006872 0.003771
7.29276 3.44354 10.50313 0.014216 0.005314 0.011772
6.36713 4.26630 9.85353 0.009668 -0.006592 0.007084
5.69304 3.46697 8.80927 -0.006726 0.006483 0.007882
6.18434 5.60723 10.17483 0.003857 0.015424 0.007843
7.04553 6.08982 11.15214 -0.005516 0.004464 -0.007801
7.99655 5.27656 11.77370 -0.002861 0.015986 -0.000536
8.14180 3.92215 11.49497 -0.003804 0.008435 0.006710
8.85598 6.13335 12.61982 0.001636 -0.001349 -0.001861
7.25326 7.48771 11.61392 0.008080 0.002179 0.004926
9.30401 8.58734 12.59233 -0.011972 -0.014970 -0.011596
10.27229 8.53685 0.06240 0.003873 0.006425 -0.000934
11.26823 9.50326 0.11075 -0.002595 -0.009004 -0.002973
11.27734 10.54226 12.72170 0.011716 0.017692 0.004340
10.27550 10.63761 11.75648 0.008971 -0.001475 0.001829
9.29117 9.65805 11.68463 0.005223 0.004969 0.003902
12.62289 11.97971 0.45199 0.002671 0.000429 0.008809
0.48743 12.10319 0.84356 0.002938 0.000081 -0.012902
0.79203 12.49979 2.15143 0.006303 -0.001214 0.000542
13.22273 12.80420 3.03095 -0.005272 0.004659 -0.015957
11.89379 12.78965 2.58410 0.008512 -0.002448 0.016466
11.58875 12.36370 1.30776 -0.005441 0.002424 -0.010477
12.54299 12.32438 5.31798 -0.004257 -0.002107 0.023376
12.59817 13.03251 6.60281 -0.008876 0.003711 0.010852
0.19299 0.46842 6.54640 0.008297 0.004286 0.009115
0.68486 0.52075 5.12586 0.003488 0.005708 -0.000970
0.61567 1.14890 7.68504 0.001151 0.003856 0.007405
13.30846 0.95233 8.82955 0.017798 0.009663 -0.009377
12.13565 0.20312 8.79816 0.002255 0.010608 -0.006758
11.76781 12.89830 7.70449 0.003542 -0.005266 -0.007923
11.43478 0.31959 10.08948 -0.000003 -0.008300 -0.009806
0.03844 1.47754 10.24413 -0.003751 -0.014310 -0.010239
11.90301 1.47590 12.25252 0.000651 0.000814 0.004723
10.55244 1.49582 12.64760 0.003226 0.005499 0.006225
10.18718 1.94556 0.37778 -0.008977 -0.008364 0.001143
11.15859 2.40675 1.26751 -0.007248 0.001662 -0.003878
12.50490 2.35990 0.89800 -0.002783 -0.005753 0.005654
12.87791 1.88550 13.18183 0.004857 0.005319 -0.003711
9.76069 3.40092 3.03093 0.008798 -0.007731 -0.006894
8.79828 4.03479 2.23704 0.008814 -0.002815 0.002882
7.73188 4.70888 2.83879 0.002852 -0.001275 0.003481
7.61566 4.75345 4.22635 -0.017988 0.008325 0.002604
8.57311 4.10328 5.01731 0.006700 -0.004024 -0.004376
9.63401 3.42706 4.42843 0.014942 -0.009057 -0.004438
5.38125 5.36813 5.40348 0.000643 0.001922 -0.000632
5.10489 6.50636 6.35503 -0.010807 -0.011766 -0.009103
6.21307 7.36152 6.34655 -0.012752 0.003922 0.003952
7.16082 6.87330 5.32285 0.011107 -0.003874 0.004228
6.35743 8.44170 7.21391 0.006263 -0.007704 -0.006372
5.28877 8.64637 8.07455 -0.002286 0.005578 -0.006002
4.13753 7.85638 8.03843 0.003521 -0.010046 -0.012525
4.01348 6.75397 7.18912 0.001202 0.001278 0.000264
3.13851 8.47127 8.95904 -0.003862 -0.008596 -0.002620
5.08861 9.74645 9.04737 0.009794 -0.005491 -0.000432
3.03052 10.75878 10.03755 -0.006572 0.010741 0.004902
1.66633 10.91562 9.76943 -0.015494 0.009852 0.006307
0.99940 12.08394 10.12963 -0.000795 0.001688 -0.000101
1.70602 13.15934 10.67593 0.005414 -0.006071 -0.004873
3.03667 12.95943 11.05809 -0.002951 0.001998 0.000535
3.69164 11.76315 10.76560 0.007279 0.013335 0.012389
1.52904 3.59235 10.04623 0.005397 -0.001379 0.015873
0.11821 3.05173 10.24145 0.000281 -0.002157 0.022567
12.58037 3.59264 9.27501 -0.008213 0.005662 -0.005522
12.96538 4.29380 8.18307 -0.000514 0.012057 -0.016534
0.89975 4.49492 7.87133 -0.002266 -0.010270 0.004228
1.87099 4.13024 8.73867 0.014210 0.005348 -0.007149
11.08317 5.87319 7.98957 0.002015 0.000935 0.010329
10.86865 6.99425 7.06928 -0.000636 -0.012506 -0.011908
11.50166 6.69930 5.85278 -0.002708 0.009466 -0.015655
12.28222 5.45055 6.03641 -0.005616 -0.012015 0.010844
11.37108 7.51874 4.73411 -0.004730 0.001864 -0.008110
10.61814 8.66920 4.94738 -0.005340 -0.005955 0.010441
10.10287 9.00828 6.20014 -0.008761 -0.015508 0.019873
10.18627 8.17850 7.30647 0.004390 0.003363 0.001310
9.32687 10.25670 6.07438 0.005691 -0.004096 0.004245
10.08294 9.65086 3.96774 0.012986 -0.010542 -0.002635
8.61154 11.68732 4.18822 0.000905 0.001756 0.001666
7.82535 11.58017 3.03728 -0.001237 0.004969 -0.002175
7.04812 12.65880 2.61355 -0.006566 -0.006730 -0.006909
7.05979 0.37854 3.35482 0.001202 0.004758 -0.000038
7.88811 0.49631 4.47722 -0.004326 0.000984 -0.005188
8.66438 12.89916 4.88935 -0.004168 0.007545 -0.008288
5.60587 1.73722 1.95832 -0.002623 -0.007368 -0.011840
4.42797 2.47827 2.08758 -0.004042 0.007709 -0.003650
3.75511 2.87623 0.93559 -0.002274 -0.004206 -0.004819
4.23785 2.52933 13.20817 -0.000325 0.001715 -0.016003
5.41497 1.78843 13.10270 -0.009877 -0.001843 0.016156
6.11866 1.39894 0.70385 0.001908 -0.004862 0.007323
12.09109 6.85136 11.03551 -0.001655 -0.004317 -0.001998
3.38197 8.51776 1.88046 0.000519 0.005551 -0.000310
6.20202 2.16034 8.90965 -0.003568 0.005604 -0.007555
8.43902 7.47302 12.39111 0.004240 -0.016671 -0.000358
13.38868 13.01556 4.43104 -0.011025 -0.011092 -0.001317
12.26161 1.05860 10.93598 -0.006964 -0.000450 -0.002958
6.69078 5.62584 4.89192 -0.003221 0.013817 0.003748
3.73577 9.64095 9.49377 0.002759 0.002452 0.005542
12.04154 5.03047 7.39011 -0.009078 0.000911 -0.011186
9.29631 10.56506 4.71119 0.002122 -0.013640 -0.010840
3.80194 11.12673 6.75875 -0.001817 0.011643 0.010793
12.21082 4.84130 12.20392 0.004117 0.006776 0.004317
12.55437 8.94990 10.14725 -0.003472 -0.007872 -0.000591
3.06540 6.27951 2.51806 0.001842 0.001192 0.006251
3.34161 10.49488 0.61120 0.002493 -0.007676 0.002777
12.31158 11.48118 12.73212 -0.005087 -0.005802 -0.019029
7.70326 1.04276 10.32995 0.002745 0.000254 0.005872
4.86213 3.84609 7.99488 0.001217 -0.003579 -0.011564
9.76723 5.77197 13.34729 0.001340 0.007336 -0.000905
6.56224 8.46554 11.37016 0.002527 -0.002232 -0.005776
10.91085 2.79313 2.57678 -0.015639 0.007285 0.013620
11.92386 11.29856 5.06935 0.002903 0.000718 -0.008562
1.52764 1.24740 4.63216 0.009302 0.001045 -0.001513
10.32036 13.33549 10.33598 -0.008816 -0.000252 -0.000240
2.32784 3.63743 10.98880 -0.013501 -0.002247 -0.022522
1.20822 0.97637 10.89296 0.018731 -0.010338 0.005031
4.68347 4.41850 5.11452 -0.004628 0.001507 -0.000504
8.16599 7.42767 4.89939 0.000852 0.006905 -0.007980
2.00522 8.06172 9.18327 -0.003236 -0.001972 0.002885
5.89396 10.59698 9.37727 -0.003712 -0.007411 -0.002784
6.25533 1.46483 3.14911 0.020959 -0.005757 0.019504
10.54114 5.67558 9.07599 0.004701 -0.007234 -0.005471
13.01423 4.87437 5.25074 -0.013925 0.011273 0.012624
8.77750 10.87882 6.98042 -0.005544 0.000272 0.003001
10.22353 9.66552 2.75982 -0.004691 0.006905 -0.014545
1.37295 9.89413 11.98424 0.002649 0.000921 -0.000586
1.03902 5.27767 0.53309 -0.003120 0.000535 -0.000629
5.22748 10.37961 2.44695 0.000549 -0.001070 0.003345
5.40466 11.63996 4.58140 0.006049 0.006241 -0.000110
2.20166 9.27540 6.23019 -0.005277 -0.001411 -0.002828
2.03505 8.00327 4.09895 -0.001138 0.000790 -0.004733
6.51545 11.59242 6.75068 0.001578 0.002504 0.001095
7.53676 0.10444 7.78179 0.010197 0.001659 0.000945
3.62773 1.74146 8.57160 0.002134 -0.001597 0.000827
2.59878 13.17221 7.54610 0.005229 0.005797 0.003779
5.45046 6.23438 9.67105 0.000777 -0.000639 -0.001676
8.89750 3.30674 11.98258 0.001854 0.000361 0.003694
10.26257 7.73933 0.79724 0.003021 0.000590 0.005069
12.01553 9.46392 0.90128 0.009554 0.006152 0.005804
10.25681 11.47652 11.06421 0.006592 0.006268 -0.007193
8.51493 9.73964 10.92533 -0.004178 0.000137 -0.012270
1.29034 11.83750 0.15567 0.001347 0.006302 0.011180
1.83039 12.52829 2.48315 0.001274 -0.002014 0.001845
11.08969 13.08641 3.25717 0.001564 -0.000106 -0.003120
10.55314 12.30164 0.97642 0.000302 0.002459 -0.000213
1.48876 1.79930 7.66041 -0.008072 -0.008923 -0.003170
10.89785 12.23979 7.72935 -0.009645 -0.000379 0.001487
9.78413 1.12869 11.96950 -0.000500 -0.003292 0.001884
9.13807 1.91408 0.67024 -0.003269 -0.007617 -0.002570
13.26344 2.67146 1.61820 -0.001170 -0.001909 -0.009144
0.46605 1.83681 12.93212 -0.000423 -0.002998 -0.000494
8.91695 4.07075 1.15761 -0.001614 0.000119 0.001280
7.00408 5.23478 2.21998 -0.013464 0.009991 -0.009083
8.49338 4.15276 6.10558 -0.000841 -0.000327 0.002610
10.39496 2.93234 5.03415 -0.002909 0.000334 -0.004104
7.23154 9.09222 7.22284 -0.002575 0.006165 0.001410
3.12086 6.13215 7.17553 0.002508 0.004394 -0.005134
1.08935 10.11662 9.31107 -0.000776 -0.001323 -0.002518
13.40025 12.11228 9.97205 -0.003967 -0.004960 -0.004032
3.56789 0.28958 11.57348 -0.000093 -0.009406 0.002137
4.73270 11.64251 11.05245 -0.002634 -0.004087 0.002337
13.28878 3.36023 11.25885 0.003546 0.000043 -0.009335
11.52594 3.44365 9.50364 0.002348 0.002779 0.001798
1.15876 4.96864 6.92433 -0.001111 -0.001700 -0.003636
2.92279 4.32776 8.53409 0.007145 -0.006422 -0.007183
11.79662 7.26148 3.76349 -0.005058 -0.001676 0.000320
9.74190 8.43115 8.26977 0.000806 -0.006899 -0.004765
7.79776 10.63975 2.48779 -0.001847 -0.001613 -0.004570
6.40004 12.54539 1.74573 0.004412 0.007777 0.005883
7.87913 1.43458 5.02752 0.000511 0.008706 0.006142
9.28595 12.98950 5.77747 0.004690 -0.000360 0.005324
4.07272 2.74729 3.08331 0.005436 -0.001757 0.004903
2.84448 3.46967 1.03122 -0.006357 0.001626 0.008675
5.80244 1.49409 12.12694 -0.003925 -0.000305 0.004198
7.04965 0.84249 0.60691 0.009036 -0.004738 -0.001013
11.31607 6.59125 10.41667 -0.006695 -0.004406 0.001492
3.69560 2.84061 12.31738 -0.005893 -0.002668 0.015469
-----------------------------------------------------------------------------------
total drift: 0.000517 -0.001037 0.045802
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6446260029 eV
energy without entropy= -1428.6914908045 energy(sigma->0) = -1428.66024760
d Force = 0.1045529E-03[ 0.106E-03, 0.103E-03] d Energy = 0.1209848E-03-0.164E-04
d Force =-0.1898783E+00[-0.190E+00,-0.190E+00] d Ewald =-0.1898775E+00-0.796E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4586610E-04 (-0.1185687E-01)
number of electron 692.0000015 magnetization
augmentation part 29.5131868 magnetization
free energy = -0.142864458360E+04 energy without entropy= -0.142869134189E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 2) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1912898E-03 (-0.2451361E-03)
number of electron 692.0000015 magnetization
augmentation part 29.5132973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9789
0.9789
free energy = -0.142864477489E+04 energy without entropy= -0.142869154109E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1289993E-04 (-0.6180059E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5131669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
0.9892 2.0327
free energy = -0.142864476199E+04 energy without entropy= -0.142869150507E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 136( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2546440E-06 (-0.3287627E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5131669 magnetization
free energy = -0.142864476224E+04 energy without entropy= -0.142869145082E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1549 2 -55.2521 3 -55.2700 4 -57.1737 5 -55.1185
6 -55.3250 7 -55.3374 8 -55.2219 9 -57.2630 10 -57.2888
11 -55.3823 12 -54.4621 13 -54.3430 14 -55.8939 15 -54.3962
16 -54.5135 17 -55.6941 18 -54.2715 19 -54.3717 20 -55.4068
21 -54.4275 22 -54.2638 23 -57.4248 24 -55.5322 25 -55.5261
26 -57.4645 27 -55.4305 28 -55.5370 29 -55.5060 30 -55.3526
31 -57.4013 32 -57.4419 33 -55.3137 34 -54.1279 35 -54.0774
36 -55.4447 37 -53.8954 38 -54.1507 39 -55.5797 40 -54.1472
41 -54.3211 42 -55.2662 43 -54.2798 44 -54.1355 45 -57.3235
46 -55.3493 47 -55.4248 48 -57.3079 49 -55.2917 50 -55.4984
51 -55.2728 52 -55.2180 53 -56.9591 54 -57.5142 55 -55.3759
56 -54.2043 57 -54.2942 58 -55.7044 59 -54.1775 60 -54.2769
61 -55.9830 62 -54.3944 63 -54.5630 64 -55.4067 65 -54.6664
66 -54.5093 67 -57.2288 68 -55.3983 69 -55.3946 70 -57.2846
71 -55.2417 72 -55.3413 73 -55.3904 74 -55.3192 75 -57.3292
76 -57.1707 77 -55.3192 78 -54.1851 79 -54.2395 80 -55.7617
81 -54.1491 82 -54.1969 83 -56.4756 84 -55.0649 85 -55.0481
86 -56.0693 87 -55.2016 88 -54.6434 89 -57.8941 90 -55.6205
91 -55.6248 92 -57.7409 93 -55.4305 94 -55.4591 95 -55.4389
96 -55.4196 97 -57.3609 98 -57.3099 99 -55.4485 100 -54.5453
101 -54.4310 102 -55.8731 103 -54.3155 104 -54.5231 105 -55.4623
106 -53.7877 107 -53.8531 108 -53.6410 109 -53.9713 110 -54.0479
111 -70.2740 112 -70.6455 113 -70.9012 114 -70.8690 115 -70.7028
116 -70.5795 117 -70.6029 118 -70.7011 119 -71.2125 120 -70.8112
121 -77.2856 122 -75.8430 123 -75.8179 124 -75.9636 125 -76.0241
126 -76.8724 127 -76.1016 128 -76.1838 129 -76.1381 130 -76.1447
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3854.72125 89.23916 -2779.45191 -136.40585 2265.05788 1192.31122
Hartree 6004.66636 9680.07768 6628.97283 -283.66995 1159.55878 249.60678
E(xc) -2772.94468 -2774.66610 -2771.81309 1.10388 5.78360 5.03693
Local -10786.45532-18493.74313-12529.17349 449.23626 -3353.09568 -1358.94025
n-local -1259.60881 -1258.83495 -1258.71341 -8.37872 0.30317 -5.39645
augment 137.11150 139.34297 140.83041 -0.39522 2.26613 0.15087
Kinetic 11616.47791 11707.08788 11655.18815 -19.57446 -81.31111 -78.06787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6599150 -15.6821008 -18.3461283 1.9159401 -1.4372259 4.7012254
in kB -12.8218848 -10.2276175 -11.9650540 1.2495457 -0.9373360 3.0660646
external PRESSURE = -11.6715188 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.650E+02 0.126E+02 -.882E+01 -.706E+02 -.128E+02 0.104E+02 0.557E+01 0.198E+00 -.154E+01 -.356E-03 -.764E-05 0.366E-04
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-----------------------------------------------------------------------------------------------
0.119E+02 0.411E+01 0.596E+02 -.103E-12 -.302E-12 -.245E-12 -.118E+02 -.407E+01 -.595E+02 -.363E-01 -.300E-01 -.345E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62762 5.96664 11.96110 -0.008100 -0.005912 -0.002431
0.31179 6.67664 12.56749 -0.000131 -0.004017 0.007160
0.40360 7.94487 11.97555 0.010238 -0.004047 0.010439
12.79943 8.04886 10.93772 0.005233 0.020435 -0.015913
1.32600 8.89219 12.40604 0.007491 -0.001631 0.018810
2.12807 8.48993 13.46893 -0.010516 0.004375 -0.025260
2.04307 7.21546 0.50945 -0.003647 -0.003906 -0.003071
1.13974 6.25714 0.06490 0.018766 0.003659 0.014920
2.87884 7.19981 1.73679 -0.009633 -0.011661 0.006757
3.02054 9.32774 0.76865 -0.011632 -0.012250 -0.004172
3.64117 9.10675 3.14937 -0.007875 -0.007824 -0.019993
4.58789 10.11961 3.28793 0.008389 0.002006 0.003325
4.68386 10.83057 4.48552 -0.006537 0.004566 -0.003657
3.82630 10.50703 5.53489 0.003290 0.012668 0.018929
2.88037 9.48259 5.40243 0.002491 0.005433 0.005303
2.78713 8.78360 4.21349 0.003788 -0.003472 -0.002375
4.48434 12.29886 7.06399 0.012836 0.010997 -0.008012
5.87287 12.39758 7.10001 -0.000695 0.003265 0.010953
6.45364 0.04988 7.68700 0.000918 -0.003742 -0.006421
5.64262 1.05383 8.21697 0.006092 0.000654 0.014848
4.25054 0.96253 8.13756 -0.016926 0.004839 -0.003962
3.67623 13.31712 7.55673 0.000401 -0.005779 0.006099
7.16037 2.06657 9.95319 -0.013338 0.019555 -0.000092
7.29274 3.44379 10.50358 0.011279 0.002041 0.007534
6.36735 4.26662 9.85357 0.012138 -0.011378 0.009281
5.69349 3.46727 8.80927 -0.007158 0.001860 0.008349
6.18471 5.60749 10.17454 0.004191 0.025312 0.012583
7.04586 6.09036 11.15197 -0.008489 0.000264 -0.010466
7.99657 5.27698 11.77377 -0.000914 0.018556 0.002215
8.14162 3.92240 11.49538 -0.003569 0.014364 0.008542
8.85619 6.13386 12.61989 -0.000007 -0.006614 -0.003103
7.25381 7.48829 11.61360 0.007801 0.000329 0.006205
9.30443 8.58769 12.59210 -0.011128 -0.012562 -0.012878
10.27249 8.53734 0.06223 0.006172 0.003836 0.003990
11.26858 9.50361 0.11064 -0.002174 -0.009100 -0.000521
11.27806 10.54249 12.72150 0.007131 0.014283 0.003846
10.27642 10.63761 11.75598 0.010568 0.002886 0.003420
9.29207 9.65820 11.68418 -0.000412 0.003474 0.002824
12.62351 11.97989 0.45198 -0.002936 -0.001957 0.003696
0.48796 12.10329 0.84340 0.001916 0.001308 -0.005454
0.79248 12.49971 2.15141 -0.003697 -0.000218 0.000579
13.22297 12.80414 3.03081 -0.003429 0.004208 -0.016989
11.89407 12.78984 2.58384 0.008963 -0.005049 0.012735
11.58916 12.36391 1.30742 -0.001407 0.002754 -0.005974
12.54290 12.32431 5.31795 0.000781 0.002103 0.017484
12.59809 13.03245 6.60274 -0.007393 0.003664 0.009111
0.19307 0.46821 6.54632 0.006741 0.005146 0.014060
0.68501 0.52060 5.12597 0.004782 0.004680 -0.008445
0.61582 1.14861 7.68500 -0.006606 0.001962 0.012596
13.30844 0.95226 8.82968 0.021855 0.008108 -0.022399
12.13560 0.20319 8.79801 -0.000287 0.009238 -0.004782
11.76769 12.89834 7.70434 0.007064 -0.001298 -0.005936
11.43451 0.31975 10.08924 0.005339 -0.005450 -0.007301
0.03836 1.47751 10.24403 -0.004286 -0.018132 -0.004692
11.90283 1.47594 12.25250 0.001818 -0.000682 0.002297
10.55228 1.49575 12.64751 0.002407 0.005636 0.005911
10.18702 1.94547 0.37771 -0.009471 -0.009294 -0.001336
11.15842 2.40669 1.26729 -0.011847 0.003953 0.000016
12.50463 2.35980 0.89791 0.004894 -0.003362 0.010539
12.87776 1.88538 13.18187 0.002045 0.004483 -0.008641
9.76046 3.40109 3.03075 0.017296 -0.013505 -0.012283
8.79826 4.03469 2.23702 -0.004518 0.006931 -0.015739
7.73165 4.70880 2.83853 0.004891 -0.002911 0.004475
7.61535 4.75332 4.22607 -0.020056 0.013280 0.001493
8.57295 4.10335 5.01691 0.003266 -0.001746 0.001445
9.63388 3.42733 4.42796 0.019514 -0.014112 0.014591
5.38090 5.36810 5.40307 -0.003691 -0.001893 -0.000347
5.10451 6.50625 6.35474 -0.012411 -0.012379 -0.009115
6.21263 7.36140 6.34624 -0.008012 0.006880 0.003557
7.16052 6.87324 5.32246 0.003675 -0.004849 0.011084
6.35705 8.44166 7.21358 0.002923 -0.012976 -0.007085
5.28837 8.64619 8.07422 -0.000146 0.010528 -0.002123
4.13709 7.85631 8.03816 0.003042 -0.015705 -0.015458
4.01299 6.75391 7.18873 0.005008 0.002493 0.002111
3.13811 8.47098 8.95891 0.004311 -0.003319 -0.002117
5.08824 9.74628 9.04720 0.012491 -0.003738 -0.000674
3.03018 10.75864 10.03765 -0.000773 0.001574 -0.000679
1.66613 10.91542 9.76937 -0.023398 0.008526 0.004047
0.99915 12.08378 10.12958 -0.000602 -0.001781 -0.001432
1.70579 13.15907 10.67598 0.003957 -0.004839 -0.005626
3.03641 12.95907 11.05815 -0.004454 0.007412 0.001716
3.69126 11.76290 10.76569 0.017302 0.010819 0.013862
1.52917 3.59179 10.04571 0.015756 0.002670 0.022697
0.11842 3.05160 10.24121 -0.004224 -0.001777 0.033220
12.58034 3.59257 9.27521 0.000816 0.011862 -0.016307
12.96527 4.29366 8.18311 0.005866 0.012376 -0.019296
0.89978 4.49459 7.87069 -0.011166 -0.018872 0.022827
1.87093 4.12945 8.73808 0.019168 0.012669 -0.013567
11.08308 5.87304 7.98971 0.000033 0.002561 0.010850
10.86843 6.99400 7.06930 -0.000622 -0.012275 -0.008322
11.50140 6.69892 5.85285 -0.004566 0.015526 -0.019816
12.28197 5.45033 6.03646 0.007050 -0.023569 -0.003076
11.37069 7.51846 4.73416 -0.003646 0.001277 -0.003012
10.61789 8.66899 4.94760 -0.005976 -0.005023 0.008258
10.10266 9.00810 6.20036 -0.010269 -0.012193 0.018608
10.18609 8.17829 7.30666 0.008465 0.001364 -0.006090
9.32662 10.25677 6.07460 0.019775 -0.021825 -0.009617
10.08274 9.65071 3.96783 0.013638 -0.011302 0.005544
8.61159 11.68730 4.18846 -0.002046 0.002835 -0.002633
7.82534 11.58033 3.03750 0.001515 0.000157 -0.001830
7.04827 12.65893 2.61378 -0.011102 -0.007861 -0.013684
7.05995 0.37866 3.35492 0.005396 0.002851 0.001916
7.88821 0.49632 4.47737 -0.002282 -0.000060 -0.004436
8.66446 12.89916 4.88950 -0.005766 0.007795 -0.009371
5.60608 1.73721 1.95833 -0.002111 -0.007592 -0.008938
4.42827 2.47840 2.08804 0.001642 0.002634 -0.010082
3.75512 2.87619 0.93623 -0.004834 -0.003163 -0.004153
4.23730 2.52897 13.20884 0.003485 0.002317 -0.024592
5.41445 1.78811 13.10304 -0.010482 -0.001382 0.009053
6.11861 1.39870 0.70378 -0.003811 -0.001543 0.012561
12.09134 6.85108 11.03566 -0.004693 -0.010483 -0.000984
3.38211 8.51789 1.88057 0.003539 0.007826 0.010524
6.20221 2.16051 8.91001 -0.004022 0.003824 -0.008749
8.43946 7.47348 12.39088 0.003051 -0.017435 0.000471
13.38877 13.01539 4.43091 -0.009921 -0.007351 0.005239
12.26150 1.05862 10.93590 -0.009451 -0.000499 -0.004401
6.69040 5.62591 4.89161 -0.000005 0.005453 0.000443
3.73558 9.64067 9.49365 -0.003650 0.007953 0.009488
12.04151 5.03041 7.39012 -0.010978 -0.001502 -0.005676
9.29615 10.56499 4.71134 0.003680 -0.014985 -0.011258
3.80223 11.12721 6.75895 -0.008972 -0.003780 -0.000786
12.21097 4.84104 12.20448 0.005301 0.012261 0.000305
12.55440 8.94951 10.14723 -0.000186 -0.016067 0.008337
3.06515 6.27981 2.51879 0.002894 0.004611 0.000432
3.34186 10.49480 0.61120 0.005375 0.005192 0.000944
12.31218 11.48124 12.73207 -0.001445 -0.001400 -0.020892
7.70283 1.04287 10.33097 0.008680 -0.008646 0.005877
4.86286 3.84626 7.99456 -0.001521 -0.002935 -0.011025
9.76729 5.77233 13.34750 0.000151 0.008200 -0.002642
6.56292 8.46620 11.36982 -0.000133 -0.002316 -0.005232
10.91042 2.79329 2.57642 -0.008113 0.004169 0.016174
11.92384 11.29861 5.06902 -0.000985 -0.004499 -0.006656
1.52798 1.24716 4.63233 0.005565 -0.000366 0.000148
10.32001 13.33590 10.33566 -0.010003 -0.002933 0.000234
2.32849 3.63689 10.98809 -0.024904 -0.001964 -0.031157
1.20799 0.97607 10.89307 0.019824 -0.008172 0.004510
4.68306 4.41849 5.11389 0.000616 0.005510 0.003502
8.16566 7.42752 4.89913 0.007826 0.010925 -0.009369
2.00494 8.06152 9.18338 -0.009168 -0.004757 0.003090
5.89360 10.59688 9.37721 -0.006449 -0.012350 -0.005617
6.25605 1.46497 3.14894 0.013666 0.000775 0.018747
10.54105 5.67556 9.07624 0.007959 -0.008180 -0.009955
13.01399 4.87390 5.25050 -0.026756 0.023460 0.028244
8.77750 10.87869 6.98052 -0.016092 0.012928 0.017997
10.22352 9.66531 2.76000 -0.005182 0.008288 -0.018990
1.37311 9.89389 11.98427 0.002436 0.001985 -0.001512
1.03890 5.27776 0.53358 -0.003180 -0.000621 -0.000201
5.22751 10.37959 2.44717 0.000579 -0.001115 0.002901
5.40471 11.64011 4.58176 0.007416 0.007252 -0.001087
2.20154 9.27592 6.23032 -0.004204 -0.000728 -0.004587
2.03481 8.00380 4.09898 -0.002716 -0.000885 -0.004746
6.51555 11.59267 6.75093 0.001592 0.001724 0.000748
7.53687 0.10478 7.78199 0.009796 0.001100 0.000997
3.62797 1.74186 8.57189 0.004358 -0.006051 -0.001396
2.59899 13.17251 7.54636 0.002399 0.004713 0.003562
5.45108 6.23484 9.67051 0.001412 -0.002603 -0.001181
8.89709 3.30703 11.98322 0.003863 -0.001305 0.004899
10.26253 7.74003 0.79733 0.002995 0.000877 0.004355
12.01558 9.46439 0.90151 0.008820 0.005727 0.004764
10.25770 11.47642 11.06359 0.007023 0.006485 -0.007163
8.51588 9.73970 10.92480 -0.003892 0.000598 -0.012382
1.29067 11.83748 0.15558 0.005912 0.005185 0.007635
1.83055 12.52821 2.48357 0.006554 -0.002315 0.001819
11.08993 13.08642 3.25682 0.000119 0.000883 -0.001636
10.55374 12.30184 0.97584 -0.002898 0.002249 -0.000769
1.48878 1.79896 7.66045 -0.004562 -0.006826 -0.003772
10.89766 12.24016 7.72921 -0.012885 -0.003429 0.001465
9.78401 1.12863 11.96938 -0.000550 -0.003235 0.001978
9.13800 1.91401 0.67036 -0.004682 -0.007976 -0.003171
13.26315 2.67138 1.61824 -0.003076 -0.002700 -0.011145
0.46575 1.83651 12.93190 0.002429 -0.002494 0.000656
8.91669 4.07070 1.15730 -0.001201 -0.000908 0.010293
7.00382 5.23457 2.21972 -0.013898 0.010502 -0.010517
8.49301 4.15299 6.10523 0.000934 -0.001517 -0.000132
10.39477 2.93264 5.03412 -0.006328 0.002800 -0.009238
7.23110 9.09211 7.22248 -0.000669 0.007635 0.001651
3.12044 6.13206 7.17505 0.001364 0.003842 -0.004801
1.08909 10.11623 9.31100 0.001854 0.003045 -0.000609
13.39999 12.11208 9.97194 -0.003464 -0.004666 -0.003908
3.56757 0.28923 11.57354 0.000642 -0.008837 0.002567
4.73244 11.64210 11.05253 -0.006623 -0.003154 0.001288
13.28910 3.36028 11.25878 0.005494 -0.001925 -0.013240
11.52606 3.44395 9.50372 -0.004335 0.000684 0.005195
1.15853 4.96802 6.92381 0.001300 0.002462 -0.011214
2.92283 4.32689 8.53311 0.002905 -0.007944 -0.004936
11.79618 7.26123 3.76361 -0.004342 -0.001992 -0.002258
9.74202 8.43091 8.26987 -0.002182 -0.005718 0.001194
7.79771 10.63998 2.48787 -0.001789 -0.001721 -0.004058
6.40023 12.54556 1.74581 0.006056 0.007859 0.008185
7.87946 1.43458 5.02761 -0.000021 0.010005 0.006654
9.28610 12.98948 5.77746 0.006380 0.000312 0.008499
4.07354 2.74757 3.08368 0.002849 -0.000059 0.011719
2.84466 3.46976 1.03190 -0.008683 0.002831 0.009583
5.80159 1.49375 12.12714 -0.004524 -0.000013 0.004176
7.04939 0.84228 0.60685 0.014435 -0.007592 -0.002730
11.31616 6.59091 10.41690 -0.003968 -0.003033 0.002945
3.69496 2.84009 12.31796 -0.005634 -0.002857 0.017849
-----------------------------------------------------------------------------------
total drift: 0.012634 0.010210 0.060535
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6447622438 eV
energy without entropy= -1428.6914508183 energy(sigma->0) = -1428.66032510
d Force = 0.1148270E-03[ 0.167E-04, 0.213E-03] d Energy = 0.1362410E-03-0.214E-04
d Force =-0.3793226E+00[-0.379E+00,-0.380E+00] d Ewald =-0.3793223E+00-0.301E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2098245E-03 (-0.1640552E-01)
number of electron 692.0000015 magnetization
augmentation part 29.5134216 magnetization
free energy = -0.142864497181E+04 energy without entropy= -0.142869174164E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2822652E-03 (-0.3554877E-03)
number of electron 692.0000015 magnetization
augmentation part 29.5135469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
0.9576
free energy = -0.142864525408E+04 energy without entropy= -0.142869203542E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1998764E-04 (-0.8600417E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5134313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
0.9851 1.9663
free energy = -0.142864523409E+04 energy without entropy= -0.142869204297E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 137( 4) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1416120E-06 (-0.4486004E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5134313 magnetization
free energy = -0.142864523395E+04 energy without entropy= -0.142869199903E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1543 2 -55.2522 3 -55.2703 4 -57.1741 5 -55.1184
6 -55.3252 7 -55.3378 8 -55.2219 9 -57.2635 10 -57.2889
11 -55.3821 12 -54.4618 13 -54.3430 14 -55.8935 15 -54.3963
16 -54.5135 17 -55.6936 18 -54.2710 19 -54.3716 20 -55.4066
21 -54.4273 22 -54.2634 23 -57.4250 24 -55.5324 25 -55.5266
26 -57.4646 27 -55.4306 28 -55.5367 29 -55.5061 30 -55.3526
31 -57.4013 32 -57.4421 33 -55.3137 34 -54.1276 35 -54.0771
36 -55.4452 37 -53.8952 38 -54.1507 39 -55.5807 40 -54.1485
41 -54.3222 42 -55.2671 43 -54.2805 44 -54.1368 45 -57.3234
46 -55.3500 47 -55.4254 48 -57.3082 49 -55.2914 50 -55.4988
51 -55.2736 52 -55.2183 53 -56.9593 54 -57.5143 55 -55.3766
56 -54.2046 57 -54.2947 58 -55.7052 59 -54.1783 60 -54.2775
61 -55.9829 62 -54.3933 63 -54.5625 64 -55.4059 65 -54.6658
66 -54.5083 67 -57.2289 68 -55.3980 69 -55.3944 70 -57.2845
71 -55.2413 72 -55.3414 73 -55.3904 74 -55.3187 75 -57.3292
76 -57.1699 77 -55.3184 78 -54.1846 79 -54.2390 80 -55.7608
81 -54.1481 82 -54.1962 83 -56.4762 84 -55.0646 85 -55.0474
86 -56.0690 87 -55.2007 88 -54.6428 89 -57.8944 90 -55.6198
91 -55.6239 92 -57.7406 93 -55.4295 94 -55.4590 95 -55.4384
96 -55.4189 97 -57.3610 98 -57.3097 99 -55.4475 100 -54.5444
101 -54.4294 102 -55.8722 103 -54.3143 104 -54.5226 105 -55.4620
106 -53.7883 107 -53.8538 108 -53.6411 109 -53.9716 110 -54.0486
111 -70.2727 112 -70.6447 113 -70.9013 114 -70.8704 115 -70.7018
116 -70.5798 117 -70.6037 118 -70.6993 119 -71.2121 120 -70.8117
121 -77.2846 122 -75.8436 123 -75.8199 124 -75.9649 125 -76.0238
126 -76.8733 127 -76.1004 128 -76.1833 129 -76.1379 130 -76.1445
131 -77.2998 132 -76.0999 133 -75.9434 134 -75.5375 135 -75.7763
136 -77.1992 137 -75.8596 138 -76.0192 139 -76.0122 140 -75.8798
141 -77.1385 142 -76.7140 143 -76.4669 144 -76.0751 145 -76.0008
146 -37.9668 147 -38.1351 148 -37.6443 149 -37.6527 150 -37.7786
151 -37.7934 152 -37.4836 153 -37.5283 154 -37.7681 155 -37.6695
156 -38.4067 157 -38.2189 158 -37.2807 159 -37.4104 160 -36.9906
161 -37.2986 162 -37.3391 163 -37.4367 164 -37.5813 165 -37.4516
166 -38.3036 167 -38.1358 168 -37.2336 169 -37.7239 170 -37.4130
171 -37.4452 172 -37.6360 173 -37.7283 174 -38.0320 175 -37.8586
176 -38.1877 177 -38.2657 178 -37.2785 179 -37.6868 180 -37.3846
181 -37.2062 182 -37.9038 183 -38.1255 184 -38.2032 185 -37.7584
186 -38.3407 187 -38.3754 188 -37.7054 189 -37.7470 190 -37.6024
191 -37.8192 192 -36.8822 193 -37.0563 194 -37.3135 195 -37.5766
196 -39.8391 197 -36.7904
E-fermi : -0.3920 XC(G=0): -7.3454 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0049 2.00000
2 -22.6867 2.00000
3 -22.6816 2.00000
4 -22.6207 2.00000
5 -22.6100 2.00000
6 -22.5681 2.00000
7 -22.5638 2.00000
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9 -22.4824 2.00000
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99 -11.3276 2.00000
100 -11.2065 2.00000
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104 -10.9968 2.00000
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110 -10.5737 2.00000
111 -10.5507 2.00000
112 -10.5336 2.00000
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114 -10.3800 2.00000
115 -10.3461 2.00000
116 -10.2732 2.00000
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118 -10.2092 2.00000
119 -10.1826 2.00000
120 -10.1147 2.00000
121 -10.0540 2.00000
122 -10.0060 2.00000
123 -9.9192 2.00000
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127 -9.4778 2.00000
128 -9.4180 2.00000
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130 -9.2186 2.00000
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132 -9.1169 2.00000
133 -9.1085 2.00000
134 -9.0450 2.00000
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137 -8.8176 2.00000
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145 -8.2844 2.00000
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148 -8.0730 2.00000
149 -8.0179 2.00000
150 -7.9039 2.00000
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155 -7.7162 2.00000
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160 -7.4296 2.00000
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162 -7.3450 2.00000
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168 -7.1224 2.00000
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200 -6.2974 2.00000
201 -6.2747 2.00000
202 -6.2255 2.00000
203 -6.1917 2.00000
204 -6.1766 2.00000
205 -6.1454 2.00000
206 -6.1222 2.00000
207 -6.1113 2.00000
208 -6.1083 2.00000
209 -6.0569 2.00000
210 -6.0223 2.00000
211 -6.0055 2.00000
212 -5.9979 2.00000
213 -5.9566 2.00000
214 -5.9433 2.00000
215 -5.9222 2.00000
216 -5.9124 2.00000
217 -5.8921 2.00000
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219 -5.8555 2.00000
220 -5.8305 2.00000
221 -5.8013 2.00000
222 -5.7727 2.00000
223 -5.7525 2.00000
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234 -5.4605 2.00000
235 -5.4523 2.00000
236 -5.4025 2.00000
237 -5.3807 2.00000
238 -5.3606 2.00000
239 -5.3279 2.00000
240 -5.3079 2.00000
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242 -5.2617 2.00000
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244 -5.2002 2.00000
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250 -5.0860 2.00000
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253 -4.9797 2.00000
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257 -4.8544 2.00000
258 -4.8413 2.00000
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260 -4.7867 2.00000
261 -4.7706 2.00000
262 -4.7406 2.00000
263 -4.6971 2.00000
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276 -3.9958 2.00000
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282 -3.5585 2.00000
283 -3.4627 2.00000
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286 -3.4038 2.00000
287 -3.2614 2.00000
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343 -0.7378 2.03462
344 -0.6388 2.07089
345 -0.5498 1.97439
346 -0.5316 1.91848
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348 0.5944 -0.00000
349 0.7834 -0.00000
350 0.8409 -0.00000
351 1.0182 -0.00000
352 1.1364 -0.00000
353 1.5946 -0.00000
354 1.6337 -0.00000
355 1.7718 -0.00000
356 1.7940 -0.00000
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360 2.1108 -0.00000
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400 5.0258 0.00000
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403 5.1068 0.00000
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405 5.2150 0.00000
406 5.2493 0.00000
407 5.3711 0.00000
408 5.4071 0.00000
409 5.4613 0.00000
410 5.5318 0.00000
411 5.6077 0.00000
412 5.6756 0.00000
413 5.7054 0.00000
414 5.8022 0.00000
415 5.8781 0.00000
416 5.9394 0.00000
417 5.9951 0.00000
418 6.0818 0.00000
419 6.1354 0.00000
420 6.1816 0.00000
421 6.2215 0.00000
422 6.2839 0.00000
423 6.3304 0.00000
424 6.3582 0.00000
425 6.3688 0.00000
426 6.4342 0.00000
427 6.5086 0.00000
428 6.5668 0.00000
429 6.5823 0.00000
430 6.6825 0.00000
431 6.7041 0.00000
432 6.7198 0.00000
433 6.7304 0.00000
434 6.7904 0.00000
435 6.8008 0.00000
436 6.8539 0.00000
437 6.8756 0.00000
438 6.9261 0.00000
439 6.9504 0.00000
440 6.9882 0.00000
441 7.0007 0.00000
442 7.0229 0.00000
443 7.0793 0.00000
444 7.1378 0.00000
445 7.1489 0.00000
446 7.1865 0.00000
447 7.1919 0.00000
448 7.2299 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.453 -0.034 -0.308 -0.106 -0.004 -0.069
-4.357 2.232 0.286 0.054 0.236 0.067 0.003 0.045
-0.453 0.286 1.889 -0.198 0.247 0.204 -0.039 0.035
-0.034 0.054 -0.198 1.404 0.210 -0.039 0.119 0.027
-0.308 0.236 0.247 0.210 1.519 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.119 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.130 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3855.21360 87.94792 -2777.47481 -136.20755 2265.07108 1193.00833
Hartree 6004.27100 9679.55470 6630.13331 -283.61266 1159.51929 250.03050
E(xc) -2772.95296 -2774.67642 -2771.81581 1.10492 5.78401 5.03790
Local -10785.53138-18492.03884-12532.19906 448.99096 -3353.03415 -1360.02261
n-local -1259.61507 -1258.84384 -1258.73354 -8.37351 0.30858 -5.39525
augment 137.11068 139.34584 140.82831 -0.39595 2.26400 0.14940
Kinetic 11616.51140 11707.24099 11655.13387 -19.60947 -81.34900 -78.09756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6055520 -15.6552616 -18.3133472 1.8967360 -1.4361904 4.7107075
in kB -12.7864302 -10.2101134 -11.9436746 1.2370211 -0.9366606 3.0722487
external PRESSURE = -11.6467394 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.120E+02 0.418E+01 0.596E+02 0.401E-12 -.121E-12 0.284E-12 -.119E+02 -.414E+01 -.594E+02 -.557E-01 -.220E-01 -.425E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62775 5.96628 11.96142 -0.001604 0.008346 -0.002977
0.31199 6.67636 12.56787 -0.000604 0.002102 0.002675
0.40391 7.94461 11.97575 0.005089 -0.009784 0.009391
12.79974 8.04864 10.93773 0.005110 -0.000644 -0.001415
1.32620 8.89195 12.40629 0.003684 0.006741 0.008885
2.12814 8.48999 13.46903 -0.004206 -0.004487 -0.011988
2.04309 7.21554 0.50993 -0.002867 -0.001379 -0.004262
1.13988 6.25718 0.06549 0.013958 0.000931 0.012187
2.87870 7.19988 1.73733 -0.007017 -0.000738 0.003363
3.02063 9.32772 0.76871 -0.006999 -0.006210 -0.001524
3.64101 9.10704 3.14952 -0.003309 -0.002696 -0.017309
4.58791 10.11985 3.28818 0.004568 -0.001745 0.001278
4.68379 10.83092 4.48561 -0.001990 0.008383 -0.001076
3.82628 10.50754 5.53498 -0.000114 0.011193 0.022169
2.88018 9.48324 5.40248 0.001388 0.003074 0.005571
2.78686 8.78409 4.21356 0.005404 0.000036 0.001295
4.48462 12.29924 7.06420 0.005865 0.006400 -0.006544
5.87294 12.39781 7.10048 0.007468 0.000734 0.006178
6.45376 0.05007 7.68730 0.006441 0.001332 -0.001744
5.64281 1.05401 8.21740 -0.001350 -0.000717 0.011748
4.25055 0.96274 8.13783 -0.005817 0.004761 -0.001224
3.67639 13.31718 7.55718 0.002503 0.003366 0.006332
7.16015 2.06683 9.95396 -0.003839 0.002147 0.003127
7.29286 3.44410 10.50418 0.002598 -0.001616 -0.000619
6.36775 4.26684 9.85372 0.006907 0.002849 0.010213
5.69391 3.46762 8.80936 -0.008994 -0.000912 0.002159
6.18517 5.60808 10.17437 0.001510 0.011275 0.004011
7.04612 6.09096 11.15165 -0.001051 0.006859 -0.001390
7.99660 5.27767 11.77388 0.001404 0.008834 0.003068
8.14138 3.92285 11.49595 0.003164 0.019015 0.014967
8.85642 6.13435 12.61993 -0.002267 -0.009898 -0.003899
7.25451 7.48896 11.61332 0.000170 -0.002564 0.000754
9.30477 8.58793 12.59168 0.002664 -0.004378 -0.005898
10.27280 8.53793 0.06209 -0.001796 -0.003644 0.002150
11.26895 9.50388 0.11051 0.005997 0.000442 0.002746
11.27895 10.54292 12.72132 -0.002742 0.000958 0.001641
10.27757 10.63764 11.75546 0.009111 0.007482 0.001758
9.29308 9.65841 11.68371 -0.007619 -0.001504 -0.002114
12.62416 11.98006 0.45201 -0.006408 -0.004538 -0.009867
0.48858 12.10343 0.84315 -0.000830 0.003157 0.007571
0.79295 12.49963 2.15139 -0.005521 -0.000264 -0.004643
13.22319 12.80412 3.03044 0.000966 0.003851 -0.001427
11.89450 12.78998 2.58371 0.000583 -0.009178 -0.004703
11.58961 12.36418 1.30696 0.004928 0.005256 0.006362
12.54280 12.32425 5.31812 0.001293 -0.002172 0.001529
12.59791 13.03242 6.60277 0.005497 0.006921 -0.000385
0.19324 0.46805 6.54640 -0.000134 0.000255 0.009588
0.68524 0.52049 5.12599 0.000197 -0.002160 -0.008421
0.61589 1.14830 7.68512 -0.001890 0.003108 0.004138
13.30869 0.95227 8.82955 0.004071 -0.000461 -0.012414
12.13554 0.20338 8.79779 0.002110 0.007161 -0.008000
11.76765 12.89837 7.70410 -0.001617 0.001165 0.007245
11.43427 0.31986 10.08888 -0.001324 -0.004072 -0.000632
0.03821 1.47726 10.24386 0.002929 -0.013220 0.005151
11.90266 1.47598 12.25251 0.001658 -0.001850 -0.002380
10.55214 1.49575 12.64749 -0.001524 0.001865 -0.000045
10.18673 1.94525 0.37761 -0.006069 -0.006465 0.000502
11.15808 2.40666 1.26704 -0.008417 0.005202 0.005826
12.50439 2.35964 0.89793 0.000434 -0.004579 0.004402
12.87761 1.88529 13.18180 -0.002298 0.004589 -0.005197
9.76042 3.40111 3.03039 0.008074 -0.008306 -0.006141
8.79819 4.03465 2.23681 -0.010595 0.009407 -0.015994
7.73146 4.70868 2.83829 -0.003917 0.003040 -0.002023
7.61476 4.75334 4.22577 -0.006795 0.006967 0.002269
8.57281 4.10340 5.01647 -0.001348 0.001446 0.001626
9.63397 3.42745 4.42762 0.003887 -0.005498 0.015357
5.38046 5.36805 5.40260 -0.004492 0.000864 0.001014
5.10393 6.50597 6.35431 -0.007092 -0.004133 -0.007442
6.21204 7.36135 6.34594 -0.003746 -0.003373 -0.004999
7.16022 6.87310 5.32215 0.004337 0.004465 0.012302
6.35666 8.44145 7.21313 -0.001511 -0.005333 0.000963
5.28791 8.64612 8.07382 0.000998 0.005593 -0.004151
4.13664 7.85604 8.03767 0.003654 -0.003097 -0.006376
4.01250 6.75388 7.18832 0.002852 -0.006778 -0.003709
3.13771 8.47061 8.95873 0.003809 0.001556 0.001657
5.08799 9.74605 9.04700 -0.001086 -0.008294 -0.001787
3.02980 10.75851 10.03774 0.001333 0.001148 -0.001062
1.66561 10.91529 9.76936 -0.011253 -0.000812 0.002245
0.99885 12.08357 10.12951 -0.007513 0.000393 -0.001431
1.70558 13.15870 10.67596 0.002401 -0.003476 -0.004127
3.03607 12.95877 11.05824 -0.002295 0.005373 0.002079
3.69105 11.76274 10.76597 0.007749 0.000806 0.005018
1.52950 3.59119 10.04541 -0.003992 0.006556 -0.013777
0.11860 3.05144 10.24135 -0.007454 -0.004013 0.016922
12.58031 3.59264 9.27524 0.010734 0.013721 -0.018465
12.96522 4.29365 8.18291 0.002742 0.004218 -0.009951
0.89967 4.49398 7.87026 -0.006310 -0.012430 0.014882
1.87109 4.12872 8.73724 0.010647 0.008296 -0.006299
11.08298 5.87290 7.99001 0.003786 0.005469 -0.006729
10.86817 6.99357 7.06922 -0.002636 -0.004437 -0.005436
11.50106 6.69868 5.85268 -0.003250 0.004900 -0.008637
12.28177 5.44978 6.03648 -0.015713 0.002041 0.007902
11.37020 7.51818 4.73419 -0.003393 0.004351 -0.003217
10.61753 8.66870 4.94794 -0.006183 -0.005364 0.004351
10.10231 9.00775 6.20084 -0.008834 -0.001792 0.000245
10.18600 8.17806 7.30679 0.010176 -0.009950 0.000087
9.32658 10.25659 6.07472 0.008147 -0.011861 0.005543
10.08269 9.65040 3.96801 0.011318 -0.008021 -0.006890
8.61162 11.68732 4.18870 -0.003083 0.001078 -0.005486
7.82534 11.58050 3.03773 0.000860 -0.005049 -0.005352
7.04831 12.65898 2.61387 -0.004568 -0.002249 -0.004486
7.06021 0.37882 3.35505 0.006516 -0.006261 -0.002452
7.88830 0.49632 4.47748 0.001861 0.006115 0.002159
8.66449 12.89924 4.88956 0.001115 0.002998 -0.000781
5.60630 1.73710 1.95824 0.001081 -0.005877 0.010422
4.42864 2.47857 2.08844 0.005645 -0.000488 -0.008714
3.75508 2.87611 0.93690 -0.007679 -0.000678 -0.007105
4.23673 2.52859 13.20929 0.004963 0.000997 -0.009217
5.41374 1.78773 13.10354 -0.004708 -0.005053 -0.003955
6.11851 1.39842 0.70386 -0.002624 -0.003748 0.008509
12.09155 6.85064 11.03581 -0.001811 -0.008488 0.000017
3.38231 8.51814 1.88083 -0.002412 -0.000571 0.004565
6.20238 2.16076 8.91030 0.000249 0.004032 -0.001924
8.43999 7.47377 12.39064 0.000219 -0.008250 -0.000891
13.38875 13.01511 4.43084 -0.002592 0.002236 0.008742
12.26125 1.05864 10.93575 -0.008203 -0.001960 -0.006077
6.68999 5.62606 4.89128 0.000654 -0.002993 -0.002318
3.73533 9.64046 9.49364 -0.008558 0.002555 0.006414
12.04134 5.03032 7.39006 -0.007411 -0.007101 0.002085
9.29601 10.56473 4.71137 0.004187 -0.012602 -0.003400
3.80244 11.12770 6.75916 -0.009540 -0.008739 -0.005482
12.21121 4.84089 12.20511 0.000020 -0.000449 0.001995
12.55443 8.94888 10.14732 -0.001976 0.000738 -0.004047
3.06489 6.28020 2.51960 0.002988 -0.000345 0.002617
3.34220 10.49478 0.61121 0.002920 0.001239 0.000109
12.31282 11.48128 12.73176 0.007432 0.008339 -0.011943
7.70245 1.04289 10.33217 -0.001973 0.008875 -0.001174
4.86366 3.84641 7.99407 0.000933 -0.001504 -0.005393
9.76735 5.77284 13.34771 0.001982 0.006194 -0.001830
6.56369 8.46691 11.36937 0.003670 -0.003716 -0.003446
10.90985 2.79353 2.57622 0.009529 -0.005857 0.005537
11.92380 11.29860 5.06858 -0.001050 -0.001809 -0.000300
1.52842 1.24688 4.63253 0.004824 -0.000420 -0.001199
10.31950 13.33632 10.33532 -0.000696 -0.000891 -0.003498
2.32891 3.63626 10.98691 0.000778 -0.001220 0.002064
1.20797 0.97562 10.89324 0.010360 -0.002713 0.000765
4.68260 4.41855 5.11322 0.000503 0.002865 0.002333
8.16540 7.42747 4.89873 0.000862 0.006605 -0.004966
2.00451 8.06125 9.18355 -0.003300 -0.003958 0.000804
5.89312 10.59662 9.37707 0.003440 -0.004434 -0.003229
6.25702 1.46513 3.14898 -0.000517 0.012887 0.005416
10.54105 5.67544 9.07639 0.004331 -0.009468 -0.000675
13.01340 4.87365 5.25059 -0.006570 0.006094 0.008822
8.77732 10.87869 6.98085 -0.005083 0.001937 -0.000216
10.22344 9.66518 2.75998 -0.004888 0.005836 -0.003052
1.37331 9.89364 11.98430 0.002333 -0.000420 -0.000419
1.03872 5.27786 0.53413 -0.002035 -0.001746 0.001717
5.22756 10.37955 2.44745 0.002290 -0.000172 0.001370
5.40486 11.64036 4.58216 0.005589 0.004990 -0.002827
2.20135 9.27649 6.23042 -0.003326 0.000204 -0.005739
2.03452 8.00439 4.09896 -0.003988 -0.001643 -0.003876
6.51569 11.59296 6.75122 0.000512 0.002453 0.001403
7.53713 0.10517 7.78224 0.005422 -0.000115 0.000501
3.62829 1.74224 8.57219 0.001776 -0.005839 -0.001212
2.59925 13.17290 7.54670 -0.001732 0.002044 0.003037
5.45179 6.23532 9.66989 0.000583 -0.001985 -0.001454
8.89668 3.30735 11.98399 0.002773 0.000613 0.004926
10.26253 7.74081 0.79748 0.003184 0.001995 0.003223
12.01575 9.46498 0.90182 0.004799 0.004581 0.000835
10.25877 11.47638 11.06282 0.007888 0.003640 -0.004710
8.51690 9.73977 10.92406 0.000583 0.001585 -0.009330
1.29110 11.83751 0.15558 0.012200 0.003313 0.001882
1.83080 12.52810 2.48407 0.008134 -0.002672 0.000878
11.09019 13.08645 3.25640 -0.000895 0.001888 0.001145
10.55438 12.30210 0.97518 -0.006458 0.002179 -0.001513
1.48875 1.79849 7.66045 0.000967 -0.003228 -0.003541
10.89728 12.24053 7.72907 -0.010765 -0.002965 0.000980
9.78386 1.12853 11.96926 0.001575 -0.002167 0.003448
9.13787 1.91384 0.67045 -0.008219 -0.008487 -0.003526
13.26279 2.67127 1.61815 -0.000204 -0.001534 -0.007674
0.46544 1.83614 12.93166 0.006102 -0.001849 0.001326
8.91639 4.07063 1.15707 -0.000579 -0.000915 0.010024
7.00336 5.23445 2.21930 -0.007083 0.005898 -0.006282
8.49262 4.15322 6.10484 0.002737 -0.002617 -0.001989
10.39448 2.93302 5.03398 0.000353 -0.001248 -0.006024
7.23061 9.09207 7.22211 -0.000393 0.006311 0.000824
3.11998 6.13200 7.17445 0.000356 0.004013 -0.003668
1.08883 10.11583 9.31093 0.002355 0.006226 0.000719
13.39965 12.11180 9.97177 -0.001784 -0.003137 -0.003120
3.56721 0.28874 11.57364 0.001850 -0.004379 0.004657
4.73206 11.64160 11.05264 -0.001532 -0.002199 0.003469
13.28952 3.36032 11.25854 0.003069 -0.000694 -0.003863
11.52615 3.44431 9.50387 -0.008062 -0.000072 0.006606
1.15830 4.96736 6.92309 0.000343 -0.000148 -0.006036
2.92292 4.32582 8.53196 0.005378 -0.007495 -0.005607
11.79564 7.26092 3.76372 -0.003676 -0.001605 -0.005556
9.74214 8.43057 8.27001 -0.003595 -0.005029 0.004898
7.79763 10.64021 2.48790 -0.001203 -0.001199 -0.002475
6.40052 12.54584 1.74600 0.001145 0.006030 0.001742
7.87984 1.43469 5.02779 -0.000661 0.006516 0.004001
9.28634 12.98947 5.77755 0.003200 0.000813 0.005033
4.07450 2.74789 3.08423 0.002397 0.000525 0.012119
2.84476 3.46989 1.03277 -0.008565 0.002379 0.009875
5.80059 1.49338 12.12742 -0.005245 0.000008 0.006352
7.04928 0.84195 0.60674 0.013188 -0.006618 -0.003648
11.31621 6.59048 10.41719 -0.002026 -0.002217 0.004045
3.69419 2.83948 12.31884 -0.010422 -0.000087 0.008584
-----------------------------------------------------------------------------------
total drift: 0.017352 0.009950 0.066143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6452339497 eV
energy without entropy= -1428.6919990276 energy(sigma->0) = -1428.66082231
d Force = 0.4154624E-03[ 0.258E-03, 0.573E-03] d Energy = 0.4717058E-03-0.562E-04
d Force =-0.1935094E+00[-0.193E+00,-0.194E+00] d Ewald =-0.1935097E+00 0.268E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000472 1 .order -0.000415 -0.000573 -0.000258
(g-gl).g = 0.199E-02 g.g = 0.219E-02 gl.gl = 0.303E-02
g(Force) = 0.219E-02 g(Stress)= 0.000E+00 ortho = 0.112E-03
gamma = 0.65721
trial = 0.25378
opt step = 0.33910 (harmonic = 0.46103) maximal distance =0.00161079
next E = -1428.645279 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5866995E-04 (-0.1865064E-02)
number of electron 692.0000015 magnetization
augmentation part 29.5135287 magnetization
free energy = -0.142864529276E+04 energy without entropy= -0.142869213004E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3243858E-04 (-0.4087611E-04)
number of electron 692.0000015 magnetization
augmentation part 29.5135646 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
0.9728
free energy = -0.142864532520E+04 energy without entropy= -0.142869216351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 138( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.2039436E-05 (-0.9229854E-06)
number of electron 692.0000015 magnetization
augmentation part 29.5135646 magnetization
free energy = -0.142864532316E+04 energy without entropy= -0.142869218103E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1547 2 -55.2523 3 -55.2703 4 -57.1741 5 -55.1183
6 -55.3254 7 -55.3379 8 -55.2222 9 -57.2637 10 -57.2889
11 -55.3820 12 -54.4617 13 -54.3431 14 -55.8933 15 -54.3962
16 -54.5133 17 -55.6936 18 -54.2709 19 -54.3716 20 -55.4063
21 -54.4273 22 -54.2634 23 -57.4245 24 -55.5325 25 -55.5268
26 -57.4643 27 -55.4307 28 -55.5364 29 -55.5058 30 -55.3525
31 -57.4014 32 -57.4421 33 -55.3130 34 -54.1271 35 -54.0765
36 -55.4448 37 -53.8949 38 -54.1503 39 -55.5802 40 -54.1490
41 -54.3226 42 -55.2669 43 -54.2804 44 -54.1364 45 -57.3233
46 -55.3505 47 -55.4256 48 -57.3081 49 -55.2917 50 -55.4993
51 -55.2738 52 -55.2187 53 -56.9590 54 -57.5140 55 -55.3765
56 -54.2047 57 -54.2951 58 -55.7053 59 -54.1783 60 -54.2774
61 -55.9833 62 -54.3932 63 -54.5626 64 -55.4056 65 -54.6651
66 -54.5077 67 -57.2294 68 -55.3980 69 -55.3941 70 -57.2841
71 -55.2407 72 -55.3411 73 -55.3904 74 -55.3190 75 -57.3291
76 -57.1694 77 -55.3178 78 -54.1848 79 -54.2393 80 -55.7607
81 -54.1478 82 -54.1959 83 -56.4768 84 -55.0644 85 -55.0471
86 -56.0689 87 -55.2005 88 -54.6429 89 -57.8949 90 -55.6195
91 -55.6237 92 -57.7412 93 -55.4292 94 -55.4591 95 -55.4384
96 -55.4189 97 -57.3605 98 -57.3091 99 -55.4477 100 -54.5442
101 -54.4295 102 -55.8731 103 -54.3146 104 -54.5227 105 -55.4631
106 -53.7893 107 -53.8543 108 -53.6421 109 -53.9717 110 -54.0495
111 -70.2717 112 -70.6442 113 -70.9007 114 -70.8714 115 -70.7001
116 -70.5793 117 -70.6044 118 -70.6977 119 -71.2127 120 -70.8114
121 -77.2836 122 -75.8442 123 -75.8197 124 -75.9659 125 -76.0237
126 -76.8749 127 -76.1001 128 -76.1824 129 -76.1378 130 -76.1451
131 -77.2993 132 -76.0996 133 -75.9436 134 -75.5377 135 -75.7768
136 -77.1978 137 -75.8607 138 -76.0182 139 -76.0131 140 -75.8786
141 -77.1407 142 -76.7154 143 -76.4674 144 -76.0747 145 -75.9998
146 -37.9663 147 -38.1355 148 -37.6443 149 -37.6526 150 -37.7784
151 -37.7934 152 -37.4831 153 -37.5279 154 -37.7685 155 -37.6698
156 -38.4070 157 -38.2186 158 -37.2798 159 -37.4096 160 -36.9904
161 -37.2977 162 -37.3405 163 -37.4374 164 -37.5815 165 -37.4519
166 -38.3042 167 -38.1358 168 -37.2333 169 -37.7246 170 -37.4135
171 -37.4456 172 -37.6360 173 -37.7274 174 -38.0311 175 -37.8591
176 -38.1872 177 -38.2659 178 -37.2784 179 -37.6867 180 -37.3847
181 -37.2065 182 -37.9048 183 -38.1258 184 -38.2025 185 -37.7588
186 -38.3408 187 -38.3756 188 -37.7047 189 -37.7477 190 -37.6020
191 -37.8186 192 -36.8829 193 -37.0566 194 -37.3128 195 -37.5770
196 -39.8387 197 -36.7918
E-fermi : -0.3924 XC(G=0): -7.3453 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0063 2.00000
2 -22.6857 2.00000
3 -22.6810 2.00000
4 -22.6198 2.00000
5 -22.6108 2.00000
6 -22.5684 2.00000
7 -22.5653 2.00000
8 -22.5416 2.00000
9 -22.4844 2.00000
10 -22.4482 2.00000
11 -22.4191 2.00000
12 -22.3979 2.00000
13 -22.3502 2.00000
14 -22.2978 2.00000
15 -22.2283 2.00000
16 -22.0949 2.00000
17 -22.0774 2.00000
18 -21.9851 2.00000
19 -21.9340 2.00000
20 -21.9153 2.00000
21 -21.8788 2.00000
22 -21.8630 2.00000
23 -21.7994 2.00000
24 -21.7443 2.00000
25 -21.5169 2.00000
26 -20.2955 2.00000
27 -19.9490 2.00000
28 -19.8852 2.00000
29 -19.8836 2.00000
30 -19.7765 2.00000
31 -19.7529 2.00000
32 -19.7364 2.00000
33 -19.6955 2.00000
34 -19.6524 2.00000
35 -19.3863 2.00000
36 -18.1763 2.00000
37 -18.0993 2.00000
38 -17.9798 2.00000
39 -17.9319 2.00000
40 -17.7649 2.00000
41 -17.2932 2.00000
42 -17.1373 2.00000
43 -17.1200 2.00000
44 -16.9799 2.00000
45 -16.9116 2.00000
46 -16.8535 2.00000
47 -16.7687 2.00000
48 -16.6910 2.00000
49 -16.5941 2.00000
50 -16.4024 2.00000
51 -16.0296 2.00000
52 -15.9569 2.00000
53 -15.8612 2.00000
54 -15.7570 2.00000
55 -15.6346 2.00000
56 -15.3715 2.00000
57 -15.2854 2.00000
58 -15.2477 2.00000
59 -15.0693 2.00000
60 -15.0194 2.00000
61 -15.0011 2.00000
62 -14.7888 2.00000
63 -14.7575 2.00000
64 -14.7275 2.00000
65 -14.4276 2.00000
66 -14.3386 2.00000
67 -14.2881 2.00000
68 -14.2383 2.00000
69 -14.1988 2.00000
70 -14.1814 2.00000
71 -14.0963 2.00000
72 -14.0252 2.00000
73 -13.9917 2.00000
74 -13.9757 2.00000
75 -13.9302 2.00000
76 -13.8693 2.00000
77 -13.7151 2.00000
78 -13.6421 2.00000
79 -13.4944 2.00000
80 -13.3845 2.00000
81 -13.0491 2.00000
82 -12.9268 2.00000
83 -12.8972 2.00000
84 -12.7830 2.00000
85 -12.6641 2.00000
86 -12.5773 2.00000
87 -12.5519 2.00000
88 -12.5083 2.00000
89 -12.4510 2.00000
90 -12.2907 2.00000
91 -12.1801 2.00000
92 -12.0104 2.00000
93 -11.9651 2.00000
94 -11.7557 2.00000
95 -11.7047 2.00000
96 -11.6254 2.00000
97 -11.4746 2.00000
98 -11.4578 2.00000
99 -11.3277 2.00000
100 -11.2065 2.00000
101 -11.1709 2.00000
102 -11.0734 2.00000
103 -11.0464 2.00000
104 -10.9967 2.00000
105 -10.9908 2.00000
106 -10.8989 2.00000
107 -10.8328 2.00000
108 -10.6967 2.00000
109 -10.6622 2.00000
110 -10.5736 2.00000
111 -10.5508 2.00000
112 -10.5337 2.00000
113 -10.4236 2.00000
114 -10.3800 2.00000
115 -10.3459 2.00000
116 -10.2733 2.00000
117 -10.2672 2.00000
118 -10.2089 2.00000
119 -10.1827 2.00000
120 -10.1146 2.00000
121 -10.0542 2.00000
122 -10.0060 2.00000
123 -9.9193 2.00000
124 -9.7999 2.00000
125 -9.7123 2.00000
126 -9.5798 2.00000
127 -9.4778 2.00000
128 -9.4176 2.00000
129 -9.3300 2.00000
130 -9.2185 2.00000
131 -9.1763 2.00000
132 -9.1168 2.00000
133 -9.1084 2.00000
134 -9.0450 2.00000
135 -8.9502 2.00000
136 -8.8625 2.00000
137 -8.8176 2.00000
138 -8.7994 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3855.37905 87.51358 -2776.81007 -136.14077 2265.07569 1193.24233
Hartree 6004.17817 9679.32660 6630.47084 -283.60656 1159.46082 250.21505
E(xc) -2772.95560 -2774.67971 -2771.81649 1.10522 5.78414 5.03829
Local -10785.26444-18491.40265-12533.16241 448.91513 -3352.95930 -1360.43069
n-local -1259.61917 -1258.84268 -1258.73484 -8.37482 0.31064 -5.39587
augment 137.11120 139.34673 140.82832 -0.39555 2.26325 0.14875
Kinetic 11616.53492 11707.28851 11655.11510 -19.60974 -81.36474 -78.10879
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5795791 -15.6352360 -18.2951634 1.8929004 -1.4295040 4.7090730
in kB -12.7694910 -10.1970530 -11.9318155 1.2345196 -0.9322999 3.0711827
external PRESSURE = -11.6327865 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.650E+02 0.126E+02 -.883E+01 -.706E+02 -.128E+02 0.104E+02 0.557E+01 0.198E+00 -.154E+01 0.217E-03 0.131E-04 0.211E-05
-.625E+02 -.314E+02 -.501E+02 0.665E+02 0.331E+02 0.539E+02 -.402E+01 -.163E+01 -.385E+01 0.110E-03 -.590E-04 -.654E-04
-.713E+02 -.820E+01 -.317E+02 0.771E+02 0.790E+01 0.304E+02 -.576E+01 0.302E+00 0.131E+01 0.466E-04 0.253E-03 0.209E-03
0.124E+02 -.744E+01 0.425E+02 -.117E+02 0.773E+01 -.484E+02 -.691E+00 -.294E+00 0.588E+01 0.360E-03 -.104E-03 -.203E-03
0.488E+02 -.344E+02 0.476E+02 -.527E+02 0.372E+02 -.509E+02 0.390E+01 -.278E+01 0.329E+01 0.430E-05 0.150E-03 -.518E-04
-.264E+01 0.146E+02 -.599E+02 0.222E+01 -.144E+02 0.656E+02 0.420E+00 -.242E+00 -.569E+01 0.354E-03 -.565E-04 0.808E-04
-.385E+02 0.283E+02 -.381E+02 0.426E+02 -.309E+02 0.412E+02 -.404E+01 0.262E+01 -.316E+01 0.333E-03 -.115E-03 -.159E-05
-.405E+02 -.251E+02 -.920E+01 0.452E+02 0.287E+02 0.930E+01 -.473E+01 -.359E+01 -.968E-01 0.553E-04 -.168E-03 0.314E-03
0.554E+02 0.320E+02 0.178E+02 -.602E+02 -.354E+02 -.179E+02 0.484E+01 0.340E+01 0.791E-01 -.704E-04 -.222E-03 0.250E-03
0.413E+02 0.312E+02 0.388E+02 -.446E+02 -.356E+02 -.412E+02 0.323E+01 0.443E+01 0.243E+01 -.236E-03 -.923E-04 0.391E-04
0.486E+02 0.294E+02 0.111E+02 -.545E+02 -.294E+02 -.119E+02 0.588E+01 0.417E-02 0.817E+00 -.245E-03 0.199E-03 0.120E-03
-.461E+02 -.332E+02 -.482E+02 0.490E+02 0.374E+02 0.510E+02 -.283E+01 -.426E+01 -.278E+01 0.535E-04 0.379E-03 0.510E-04
-.682E+02 -.618E+01 -.528E+02 0.739E+02 0.550E+01 0.543E+02 -.577E+01 0.677E+00 -.152E+01 0.164E-03 0.291E-03 -.272E-05
0.322E+01 -.273E+02 -.586E+02 -.477E+01 0.290E+02 0.638E+02 0.155E+01 -.169E+01 -.521E+01 0.275E-04 0.214E-05 0.243E-03
0.730E+02 0.102E+02 -.165E+01 -.787E+02 -.109E+02 0.293E+01 0.572E+01 0.705E+00 -.127E+01 0.613E-04 -.897E-04 0.711E-04
-.333E+02 -.268E+02 0.658E+02 0.347E+02 0.292E+02 -.710E+02 -.145E+01 -.246E+01 0.519E+01 -.183E-03 0.211E-03 0.122E-03
-.409E+02 -.176E+02 0.163E+02 0.466E+02 0.186E+02 -.174E+02 -.575E+01 -.102E+01 0.112E+01 0.878E-04 0.388E-03 0.647E-03
-.403E+02 0.219E+02 0.640E+02 0.425E+02 -.233E+02 -.693E+02 -.228E+01 0.140E+01 0.526E+01 0.412E-03 0.766E-04 -.131E-04
0.239E+02 -.182E+02 -.568E+02 -.262E+02 0.196E+02 0.620E+02 0.237E+01 -.142E+01 -.523E+01 0.652E-04 0.109E-03 0.148E-03
0.229E+02 0.500E+02 0.556E+02 -.229E+02 -.550E+02 -.586E+02 0.845E-01 0.505E+01 0.299E+01 0.143E-03 -.270E-04 -.224E-03
0.376E+02 0.220E+02 0.619E+02 -.411E+02 -.226E+02 -.666E+02 0.349E+01 0.621E+00 0.467E+01 -.763E-04 -.154E-03 -.346E-03
-.764E+00 -.462E+02 -.377E+02 0.686E+00 0.513E+02 0.406E+02 0.771E-01 -.508E+01 -.293E+01 0.124E-03 0.104E-03 0.778E-04
-.272E+02 -.341E+02 -.467E+02 0.305E+02 0.345E+02 0.515E+02 -.329E+01 -.471E+00 -.481E+01 0.270E-03 0.943E-05 -.192E-04
0.375E+02 -.161E+02 -.438E+02 -.394E+02 0.176E+02 0.492E+02 0.191E+01 -.148E+01 -.539E+01 -.788E-03 -.121E-04 -.231E-03
0.444E+02 -.301E+02 -.173E+02 -.492E+02 0.332E+02 0.178E+02 0.478E+01 -.315E+01 -.533E+00 -.249E-03 0.601E-04 -.562E-03
-.127E+02 0.262E+02 0.254E+02 0.148E+02 -.278E+02 -.305E+02 -.205E+01 0.160E+01 0.512E+01 0.190E-03 0.474E-03 0.142E-03
-.394E+02 0.371E+02 0.216E+02 0.443E+02 -.400E+02 -.221E+02 -.492E+01 0.296E+01 0.580E+00 0.179E-03 0.186E-03 -.252E-03
0.546E+02 0.367E+01 0.315E+02 -.601E+02 -.556E+01 -.358E+02 0.551E+01 0.189E+01 0.436E+01 0.232E-04 0.283E-03 0.944E-04
0.110E+02 -.183E+02 0.159E+02 -.140E+02 0.200E+02 -.207E+02 0.303E+01 -.175E+01 0.483E+01 0.417E-04 0.491E-03 -.362E-03
-----------------------------------------------------------------------------------------------
0.120E+02 0.417E+01 0.595E+02 -.316E-12 0.835E-12 0.608E-12 -.120E+02 -.417E+01 -.594E+02 0.175E-01 0.113E-01 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62779 5.96616 11.96153 0.000199 0.013010 -0.003429
0.31206 6.67626 12.56800 -0.000966 0.004322 0.001348
0.40402 7.94452 11.97581 0.003836 -0.011769 0.009132
12.79984 8.04856 10.93773 0.005337 -0.007558 0.003113
1.32627 8.89187 12.40637 0.002872 0.009191 0.005992
2.12817 8.49001 13.46906 -0.002296 -0.007101 -0.007815
2.04310 7.21556 0.51009 -0.003035 -0.000911 -0.004358
1.13993 6.25719 0.06569 0.012117 0.000518 0.011395
2.87866 7.19990 1.73752 -0.006423 0.003071 0.002857
3.02066 9.32772 0.76873 -0.005252 -0.004167 -0.000584
3.64096 9.10714 3.14957 -0.002010 -0.000671 -0.016390
4.58791 10.11993 3.28826 0.003217 -0.002757 0.000770
4.68377 10.83104 4.48564 -0.000704 0.009935 -0.000205
3.82628 10.50772 5.53501 -0.001400 0.011099 0.023022
2.88011 9.48346 5.40249 -0.000017 0.003597 0.005237
2.78677 8.78425 4.21358 0.005574 0.001772 0.001658
4.48471 12.29937 7.06427 0.003751 0.004892 -0.005649
5.87297 12.39788 7.10063 0.009830 0.000063 0.005288
6.45381 0.05013 7.68740 0.008303 0.002857 0.000064
5.64287 1.05408 8.21755 -0.003591 -0.001236 0.011489
4.25055 0.96282 8.13792 -0.002251 0.004477 -0.000062
3.67645 13.31720 7.55733 0.003422 0.006374 0.006956
7.16007 2.06692 9.95422 -0.001932 -0.003417 0.005477
7.29291 3.44420 10.50438 -0.000579 -0.002564 -0.002907
6.36789 4.26691 9.85377 0.006068 0.007400 0.010815
5.69405 3.46774 8.80940 -0.008992 -0.002122 -0.000123
6.18532 5.60829 10.17431 0.001615 0.007805 0.000441
7.04620 6.09116 11.15154 0.001863 0.009170 0.000816
7.99660 5.27790 11.77391 0.002382 0.004984 0.003053
8.14130 3.92300 11.49614 0.004918 0.019826 0.017141
8.85649 6.13452 12.61994 -0.002284 -0.010891 -0.003352
7.25475 7.48918 11.61323 -0.002386 -0.003307 -0.001773
9.30488 8.58801 12.59153 0.007033 -0.002731 -0.003769
10.27290 8.53813 0.06205 -0.003517 -0.006083 0.002308
11.26907 9.50398 0.11047 0.008817 0.002667 0.005034
11.27924 10.54307 12.72126 -0.004189 -0.001983 -0.000201
10.27796 10.63765 11.75529 0.009331 0.008156 -0.001032
9.29341 9.65848 11.68355 -0.009291 -0.002689 -0.005431
12.62438 11.98012 0.45202 -0.007792 -0.005426 -0.015713
0.48879 12.10347 0.84307 -0.000194 0.004566 0.012345
0.79310 12.49960 2.15138 -0.004674 -0.000086 -0.007705
13.22327 12.80411 3.03032 0.002620 0.004164 0.003467
11.89464 12.79003 2.58367 -0.002555 -0.010052 -0.010586
11.58976 12.36427 1.30681 0.006609 0.006635 0.010679
12.54277 12.32423 5.31818 0.001325 -0.003623 -0.003879
12.59785 13.03241 6.60278 0.009266 0.007800 -0.002954
0.19330 0.46799 6.54643 -0.001475 -0.001515 0.009252
0.68531 0.52045 5.12600 -0.000620 -0.004674 -0.008106
0.61592 1.14820 7.68516 -0.000024 0.003244 0.001576
13.30877 0.95228 8.82951 -0.001434 -0.003214 -0.009308
12.13552 0.20345 8.79772 0.002651 0.006625 -0.008766
11.76764 12.89838 7.70402 -0.004573 0.002674 0.010933
11.43419 0.31990 10.08876 -0.004507 -0.003248 0.001357
0.03816 1.47718 10.24381 0.005508 -0.011218 0.008226
11.90260 1.47599 12.25251 0.002025 -0.002593 -0.004539
10.55209 1.49575 12.64748 -0.004442 0.000887 -0.001160
10.18663 1.94518 0.37758 -0.006112 -0.005798 0.000136
11.15796 2.40666 1.26696 -0.007548 0.005823 0.008257
12.50431 2.35958 0.89794 -0.000058 -0.005100 0.002276
12.87756 1.88526 13.18178 -0.003238 0.004742 -0.003439
9.76040 3.40112 3.03027 0.005338 -0.006869 -0.004178
8.79817 4.03464 2.23673 -0.012849 0.010102 -0.016182
7.73140 4.70863 2.83821 -0.007162 0.004721 -0.004345
7.61457 4.75335 4.22567 -0.002921 0.004763 0.002409
8.57277 4.10341 5.01632 -0.002885 0.002386 0.001980
9.63400 3.42749 4.42750 -0.001001 -0.002610 0.015618
5.38032 5.36803 5.40244 -0.005287 0.001957 0.000596
5.10373 6.50587 6.35417 -0.005757 -0.000985 -0.007438
6.21184 7.36133 6.34583 -0.002732 -0.005961 -0.008249
7.16012 6.87306 5.32205 0.003982 0.007981 0.012067
6.35654 8.44138 7.21297 -0.003551 -0.002610 0.002921
5.28776 8.64609 8.07368 0.000877 0.004266 -0.005419
4.13649 7.85595 8.03751 0.003357 0.001283 -0.004961
4.01234 6.75387 7.18818 0.001726 -0.009334 -0.006174
3.13757 8.47049 8.95867 0.003591 0.003758 0.003182
5.08791 9.74597 9.04693 -0.005032 -0.009856 -0.002394
3.02967 10.75846 10.03778 0.001754 0.000967 -0.000587
1.66544 10.91525 9.76935 -0.007696 -0.003750 0.002012
0.99875 12.08350 10.12948 -0.009597 0.000587 -0.001322
1.70551 13.15857 10.67596 0.002121 -0.002817 -0.003413
3.03596 12.95867 11.05827 -0.001900 0.004133 0.002681
3.69098 11.76269 10.76606 0.004167 -0.002624 0.002957
1.52961 3.59099 10.04530 -0.010017 0.006694 -0.025996
0.11867 3.05138 10.24140 -0.008355 -0.004739 0.011957
12.58030 3.59266 9.27525 0.013749 0.014541 -0.019076
12.96520 4.29365 8.18284 0.001783 0.001293 -0.006960
0.89963 4.49378 7.87011 -0.004204 -0.011566 0.011822
1.87115 4.12848 8.73696 0.008382 0.005482 -0.005488
11.08295 5.87285 7.99011 0.004940 0.006415 -0.013015
10.86809 6.99342 7.06919 -0.003715 -0.003063 -0.004573
11.50095 6.69860 5.85262 -0.003439 0.000922 -0.005001
12.28170 5.44960 6.03649 -0.023696 0.010428 0.011393
11.37004 7.51808 4.73420 -0.004494 0.004928 -0.003636
10.61741 8.66860 4.94805 -0.006489 -0.005872 0.003036
10.10219 9.00763 6.20100 -0.008715 0.000836 -0.004803
10.18597 8.17799 7.30684 0.010290 -0.013442 0.001906
9.32657 10.25652 6.07476 0.004026 -0.008646 0.010436
10.08267 9.65029 3.96806 0.010942 -0.007767 -0.011029
8.61163 11.68733 4.18878 -0.003819 0.000738 -0.006942
7.82534 11.58056 3.03780 0.001178 -0.006753 -0.005282
7.04832 12.65899 2.61390 -0.002729 0.001203 -0.000632
7.06029 0.37887 3.35509 0.007979 -0.010808 -0.003355
7.88832 0.49632 4.47751 0.002394 0.008439 0.002810
8.66450 12.89927 4.88958 0.003530 0.000537 0.001400
5.60637 1.73706 1.95820 0.000980 -0.004600 0.015108
4.42876 2.47863 2.08858 0.009573 -0.003018 -0.007920
3.75506 2.87608 0.93712 -0.008091 -0.000345 -0.009457
4.23653 2.52847 13.20944 0.005236 -0.000118 -0.003288
5.41350 1.78761 13.10370 -0.005450 -0.006700 -0.007700
6.11847 1.39833 0.70389 -0.002873 -0.004098 0.009792
12.09162 6.85050 11.03586 -0.000303 -0.009139 0.001033
3.38237 8.51822 1.88092 -0.004077 -0.003220 0.002977
6.20243 2.16084 8.91039 0.001835 0.004158 0.000528
8.44017 7.47387 12.39055 0.000174 -0.004745 -0.001929
13.38875 13.01502 4.43081 0.000002 0.004963 0.010272
12.26116 1.05865 10.93570 -0.008274 -0.002010 -0.006255
6.68985 5.62611 4.89117 -0.000052 -0.005905 -0.004172
3.73525 9.64039 9.49364 -0.010986 -0.000045 0.005594
12.04129 5.03029 7.39004 -0.006485 -0.009148 0.004700
9.29597 10.56464 4.71138 0.004285 -0.012330 -0.000550
3.80251 11.12787 6.75923 -0.009572 -0.009639 -0.006423
12.21129 4.84085 12.20532 -0.000547 -0.003124 0.003909
12.55445 8.94867 10.14734 -0.002252 0.004171 -0.007740
3.06481 6.28033 2.51987 0.002018 -0.000319 0.004974
3.34231 10.49477 0.61121 0.003105 0.000297 -0.000151
12.31304 11.48130 12.73165 0.010467 0.010986 -0.008556
7.70233 1.04289 10.33258 -0.006395 0.013884 -0.000357
4.86393 3.84646 7.99391 0.003697 -0.000386 -0.005553
9.76738 5.77301 13.34778 0.002495 0.006656 -0.001124
6.56394 8.46715 11.36922 0.006767 -0.003195 -0.004284
10.90965 2.79361 2.57616 0.013630 -0.008172 0.001932
11.92379 11.29860 5.06844 -0.000798 -0.000520 0.000986
1.52857 1.24679 4.63259 0.005632 -0.001365 -0.000732
10.31933 13.33646 10.33520 0.000880 0.000983 -0.005461
2.32905 3.63605 10.98652 0.009583 -0.003015 0.009559
1.20797 0.97547 10.89330 0.007738 -0.002358 0.000183
4.68245 4.41857 5.11300 -0.000377 0.003431 0.000271
8.16531 7.42746 4.89860 -0.000985 0.005983 -0.005518
2.00437 8.06116 9.18360 -0.001695 -0.004286 0.000445
5.89295 10.59653 9.37702 0.005949 -0.002088 -0.002620
6.25734 1.46519 3.14899 -0.004219 0.018239 0.002077
10.54105 5.67540 9.07644 0.003428 -0.010149 0.002394
13.01320 4.87357 5.25062 -0.002211 0.000364 0.003447
8.77725 10.87870 6.98096 -0.002303 -0.001003 -0.004889
10.22342 9.66514 2.75997 -0.004995 0.004853 0.001402
1.37338 9.89356 11.98430 0.002420 -0.001256 0.000065
1.03866 5.27790 0.53431 -0.001623 -0.001951 0.002480
5.22757 10.37954 2.44755 0.002961 0.000213 0.000909
5.40491 11.64045 4.58229 0.004962 0.004242 -0.003316
2.20129 9.27669 6.23045 -0.003055 0.000670 -0.006009
2.03443 8.00459 4.09895 -0.004512 -0.001827 -0.003557
6.51573 11.59306 6.75131 0.000224 0.002694 0.001798
7.53721 0.10531 7.78232 0.004024 -0.000498 0.000489
3.62840 1.74236 8.57229 0.001006 -0.005783 -0.001016
2.59934 13.17304 7.54682 -0.002993 0.001146 0.003038
5.45203 6.23548 9.66968 0.000522 -0.001676 -0.001518
8.89654 3.30746 11.98425 0.002389 0.001263 0.005127
10.26253 7.74107 0.79753 0.003403 0.002410 0.003025
12.01581 9.46518 0.90193 0.003628 0.004164 -0.000324
10.25914 11.47637 11.06256 0.008451 0.002572 -0.004032
8.51724 9.73980 10.92381 0.002207 0.001935 -0.008454
1.29124 11.83752 0.15558 0.014386 0.002760 0.000157
1.83089 12.52806 2.48423 0.008745 -0.002847 0.000616
11.09028 13.08646 3.25627 -0.001086 0.002345 0.002195
10.55460 12.30218 0.97496 -0.007809 0.002318 -0.001892
1.48874 1.79833 7.66045 0.002778 -0.002147 -0.003293
10.89715 12.24066 7.72903 -0.009954 -0.002698 0.000832
9.78381 1.12849 11.96923 0.002254 -0.001827 0.004032
9.13782 1.91378 0.67048 -0.009233 -0.008681 -0.003611
13.26267 2.67123 1.61812 0.000873 -0.001104 -0.006319
0.46533 1.83602 12.93158 0.007384 -0.001632 0.001568
8.91628 4.07061 1.15700 -0.000309 -0.000870 0.010009
7.00321 5.23442 2.21916 -0.004798 0.004364 -0.004826
8.49249 4.15330 6.10471 0.003350 -0.002947 -0.002246
10.39438 2.93314 5.03393 0.002773 -0.002588 -0.004796
7.23045 9.09206 7.22198 -0.000172 0.006032 0.000512
3.11982 6.13199 7.17425 0.000195 0.004303 -0.003309
1.08875 10.11570 9.31090 0.002550 0.007448 0.001349
13.39953 12.11170 9.97171 -0.000944 -0.002695 -0.002732
3.56709 0.28857 11.57368 0.002201 -0.002989 0.005464
4.73194 11.64144 11.05267 0.000186 -0.001942 0.004393
13.28966 3.36033 11.25846 0.002417 -0.000327 -0.000829
11.52617 3.44442 9.50392 -0.009272 -0.000249 0.007193
1.15822 4.96713 6.92285 0.000143 -0.001264 -0.004182
2.92294 4.32546 8.53157 0.006218 -0.007639 -0.005943
11.79546 7.26082 3.76376 -0.003541 -0.001527 -0.006556
9.74218 8.43046 8.27006 -0.004016 -0.004778 0.006090
7.79761 10.64029 2.48791 -0.000913 -0.001027 -0.001883
6.40062 12.54593 1.74606 -0.000256 0.005512 -0.000249
7.87996 1.43473 5.02785 -0.000864 0.005187 0.003054
9.28642 12.98946 5.77758 0.002204 0.001006 0.004020
4.07482 2.74799 3.08442 0.002447 0.000688 0.012083
2.84479 3.46994 1.03307 -0.008440 0.002234 0.009995
5.80025 1.49325 12.12751 -0.005590 -0.000080 0.007237
7.04924 0.84184 0.60671 0.012475 -0.006230 -0.003711
11.31622 6.59034 10.41729 -0.001389 -0.002013 0.004489
3.69392 2.83927 12.31913 -0.011731 0.000525 0.006077
-----------------------------------------------------------------------------------
total drift: 0.005049 0.004432 0.048415
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6453231604 eV
energy without entropy= -1428.6921810294 energy(sigma->0) = -1428.66094245
d Force = 0.8082201E-04[ 0.750E-04, 0.866E-04] d Energy = 0.8921071E-04-0.839E-05
d Force =-0.6494812E-01[-0.649E-01,-0.650E-01] d Ewald =-0.6494815E-01 0.336E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3711889E-04 (-0.7343580E-02)
number of electron 692.0000015 magnetization
augmentation part 29.5136778 magnetization
free energy = -0.142864528808E+04 energy without entropy= -0.142869219090E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 2) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1208666E-03 (-0.1550597E-03)
number of electron 692.0000015 magnetization
augmentation part 29.5137881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9919
0.9919
free energy = -0.142864540895E+04 energy without entropy= -0.142869235288E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 139( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8707000E-05 (-0.3794586E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5137881 magnetization
free energy = -0.142864540024E+04 energy without entropy= -0.142869236339E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -55.3256 7 -55.3382 8 -55.2222 9 -57.2639 10 -57.2886
11 -55.3815 12 -54.4612 13 -54.3429 14 -55.8928 15 -54.3959
16 -54.5130 17 -55.6932 18 -54.2704 19 -54.3713 20 -55.4059
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136 -77.1970 137 -75.8612 138 -76.0176 139 -76.0130 140 -75.8783
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191 -37.8176 192 -36.8837 193 -37.0570 194 -37.3116 195 -37.5777
196 -39.8380 197 -36.7943
E-fermi : -0.3928 XC(G=0): -7.3453 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.454 -0.034 -0.308 -0.106 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3855.70984 86.64454 -2775.48055 -136.00705 2265.08515 1193.70973
Hartree 6003.92226 9678.95697 6631.23752 -283.57641 1159.41708 250.51317
E(xc) -2772.96114 -2774.68662 -2771.81810 1.10589 5.78443 5.03904
Local -10784.65482-18490.23259-12535.18619 448.75687 -3352.89727 -1361.17130
n-local -1259.61949 -1258.84304 -1258.74326 -8.37152 0.31127 -5.39354
augment 137.11067 139.34841 140.82700 -0.39584 2.26175 0.14773
Kinetic 11616.55880 11707.38922 11655.07941 -19.62921 -81.39135 -78.12870
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5391761 -15.6087372 -18.2697992 1.8827366 -1.4289338 4.7161258
in kB -12.7431408 -10.1797709 -11.9152733 1.2278910 -0.9319279 3.0757825
external PRESSURE = -11.6127283 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.511E+02 -.122E+02 -.781E+02 0.546E+02 0.134E+02 0.804E+02 -.347E+01 -.116E+01 -.230E+01 -.139E-03 -.168E-03 -.694E-03
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-----------------------------------------------------------------------------------------------
0.120E+02 0.420E+01 0.594E+02 -.735E-12 -.977E-12 -.313E-12 -.120E+02 -.423E+01 -.594E+02 0.303E-01 0.214E-01 0.425E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62788 5.96592 11.96174 0.004080 0.022109 -0.004391
0.31219 6.67608 12.56825 -0.001495 0.008815 -0.001683
0.40423 7.94434 11.97595 0.000721 -0.015344 0.008449
12.80004 8.04842 10.93774 0.006158 -0.020983 0.013324
1.32641 8.89170 12.40655 -0.000002 0.012587 0.001006
2.12822 8.49005 13.46913 0.001854 -0.012887 0.000845
2.04311 7.21561 0.51041 -0.002374 0.000362 -0.005293
1.14003 6.25721 0.06609 0.009089 -0.000621 0.008782
2.87857 7.19995 1.73788 -0.005027 0.010789 0.001067
3.02071 9.32771 0.76877 -0.002160 -0.000139 0.001261
3.64085 9.10733 3.14967 0.000649 0.002714 -0.014234
4.58792 10.12010 3.28843 0.000982 -0.005194 -0.000123
4.68373 10.83128 4.48570 0.002387 0.012609 0.001638
3.82626 10.50806 5.53507 -0.003667 0.010577 0.025123
2.87998 9.48390 5.40253 -0.001420 0.002757 0.005817
2.78659 8.78458 4.21363 0.006694 0.003785 0.003165
4.48490 12.29963 7.06441 -0.000784 0.001892 -0.004650
5.87302 12.39804 7.10095 0.015213 -0.001505 0.002226
6.45389 0.05025 7.68761 0.012059 0.006377 0.002957
5.64300 1.05420 8.21783 -0.008674 -0.001837 0.010068
4.25055 0.96296 8.13810 0.005258 0.004201 0.001399
3.67656 13.31723 7.55764 0.004604 0.012805 0.007055
7.15992 2.06709 9.95474 0.004356 -0.014954 0.007377
7.29299 3.44441 10.50478 -0.006362 -0.004835 -0.008269
6.36815 4.26705 9.85387 0.002692 0.016877 0.011554
5.69433 3.46797 8.80946 -0.010271 -0.004541 -0.003997
6.18563 5.60869 10.17420 0.000410 -0.001534 -0.005175
7.04638 6.09156 11.15132 0.006789 0.013363 0.006790
7.99662 5.27836 11.77398 0.003790 -0.002628 0.002918
8.14113 3.92331 11.49653 0.008972 0.022121 0.020946
8.85665 6.13484 12.61997 -0.003782 -0.013253 -0.003827
7.25522 7.48962 11.61304 -0.008334 -0.005066 -0.005984
9.30511 8.58817 12.59125 0.015242 0.001735 0.000940
10.27311 8.53853 0.06196 -0.008185 -0.010520 0.001731
11.26932 9.50416 0.11039 0.013868 0.009302 0.007046
11.27984 10.54336 12.72114 -0.009943 -0.009769 -0.002121
10.27873 10.63768 11.75494 0.008417 0.010665 -0.002541
9.29409 9.65863 11.68323 -0.014905 -0.005281 -0.009021
12.62481 11.98024 0.45204 -0.009975 -0.006926 -0.024848
0.48921 12.10356 0.84290 -0.001286 0.006489 0.021675
0.79341 12.49954 2.15137 -0.005658 0.000115 -0.010916
13.22342 12.80409 3.03007 0.005357 0.003959 0.014015
11.89493 12.79013 2.58358 -0.008916 -0.012563 -0.022248
11.59006 12.36445 1.30651 0.010634 0.008341 0.019223
12.54270 12.32419 5.31830 0.001555 -0.006498 -0.014384
12.59773 13.03239 6.60281 0.017697 0.009941 -0.009071
0.19342 0.46788 6.54648 -0.005262 -0.004451 0.007069
0.68547 0.52038 5.12601 -0.003494 -0.009113 -0.007926
0.61597 1.14800 7.68523 0.002857 0.003241 -0.004198
13.30894 0.95229 8.82942 -0.012967 -0.008404 -0.002771
12.13548 0.20358 8.79757 0.003969 0.005268 -0.010702
11.76761 12.89840 7.70386 -0.010223 0.004432 0.019590
11.43403 0.31998 10.08851 -0.008986 -0.002334 0.005754
0.03806 1.47701 10.24369 0.010377 -0.008867 0.014043
11.90248 1.47602 12.25251 0.002175 -0.003732 -0.008036
10.55199 1.49574 12.64747 -0.007441 -0.001596 -0.004871
10.18643 1.94503 0.37752 -0.004109 -0.004058 0.001149
11.15773 2.40664 1.26679 -0.005250 0.006709 0.012388
12.50415 2.35948 0.89795 -0.003163 -0.006574 -0.002003
12.87746 1.88520 13.18173 -0.005935 0.004907 -0.001041
9.76037 3.40113 3.03004 -0.000692 -0.003438 0.000204
8.79812 4.03462 2.23659 -0.016997 0.011828 -0.016628
7.73127 4.70855 2.83805 -0.012684 0.009074 -0.009506
7.61417 4.75337 4.22547 0.004748 0.000764 0.003389
8.57267 4.10345 5.01603 -0.006309 0.005081 0.002406
9.63406 3.42758 4.42727 -0.011231 0.003023 0.016329
5.38003 5.36800 5.40212 -0.005874 0.003229 0.000980
5.10335 6.50569 6.35387 -0.002606 0.004178 -0.007472
6.21144 7.36130 6.34563 -0.000203 -0.012246 -0.013757
7.15992 6.87297 5.32185 0.004306 0.014342 0.012987
6.35628 8.44124 7.21267 -0.006386 0.002309 0.007668
5.28746 8.64604 8.07341 0.000900 0.000907 -0.007062
4.13619 7.85576 8.03718 0.004144 0.009782 0.001332
4.01201 6.75385 7.18790 0.000165 -0.015902 -0.010036
3.13731 8.47024 8.95856 0.003117 0.007486 0.004996
5.08774 9.74581 9.04680 -0.013144 -0.014235 -0.004430
3.02941 10.75837 10.03784 0.003115 0.000548 -0.000318
1.66509 10.91516 9.76935 0.000226 -0.009977 0.000813
0.99856 12.08337 10.12943 -0.014124 0.001864 -0.001380
1.70537 13.15832 10.67594 0.001312 -0.001742 -0.003059
3.03573 12.95847 11.05833 -0.000224 0.002872 0.003037
3.69084 11.76259 10.76625 -0.002144 -0.009402 -0.002820
1.52984 3.59059 10.04510 -0.022776 0.008968 -0.050009
0.11879 3.05127 10.24149 -0.010552 -0.006188 0.001363
12.58028 3.59271 9.27527 0.020221 0.015870 -0.020467
12.96517 4.29365 8.18271 -0.000304 -0.004235 -0.000639
0.89956 4.49337 7.86982 -0.000581 -0.007826 0.006072
1.87126 4.12799 8.73640 0.002717 0.002281 -0.001247
11.08288 5.87275 7.99031 0.007375 0.008240 -0.025304
10.86792 6.99313 7.06914 -0.004704 0.001060 -0.002384
11.50072 6.69843 5.85251 -0.003141 -0.006020 0.002179
12.28157 5.44924 6.03650 -0.038825 0.027528 0.018671
11.36971 7.51788 4.73421 -0.004444 0.006981 -0.003608
10.61717 8.66841 4.94828 -0.006706 -0.006001 0.000197
10.10195 9.00739 6.20132 -0.007595 0.007265 -0.017071
10.18590 8.17784 7.30693 0.011349 -0.020799 0.005926
9.32654 10.25640 6.07485 -0.003967 -0.002412 0.020734
10.08264 9.65009 3.96818 0.009304 -0.005461 -0.019102
8.61165 11.68734 4.18894 -0.004363 -0.000697 -0.009451
7.82534 11.58068 3.03795 0.001426 -0.010247 -0.006762
7.04834 12.65902 2.61396 0.001475 0.005568 0.005804
7.06046 0.37898 3.35518 0.008983 -0.017473 -0.006015
7.88838 0.49632 4.47759 0.005826 0.012987 0.007484
8.66452 12.89933 4.88963 0.008414 -0.003159 0.006644
5.60652 1.73699 1.95814 0.002767 -0.003312 0.027632
4.42900 2.47875 2.08884 0.012518 -0.005803 -0.007128
3.75503 2.87603 0.93757 -0.009692 0.001102 -0.012089
4.23615 2.52821 13.20974 0.006071 -0.000861 0.007312
5.41302 1.78735 13.10403 -0.001775 -0.008898 -0.016038
6.11840 1.39814 0.70394 -0.002368 -0.005019 0.008405
12.09177 6.85020 11.03597 0.001506 -0.008045 0.001698
3.38251 8.51838 1.88109 -0.008051 -0.008894 -0.001026
6.20254 2.16100 8.91059 0.004592 0.004266 0.004902
8.44053 7.47407 12.39039 -0.001609 0.001232 -0.002919
13.38873 13.01484 4.43076 0.004890 0.011337 0.012896
12.26100 1.05866 10.93560 -0.007562 -0.002747 -0.007229
6.68957 5.62621 4.89094 0.000486 -0.011492 -0.006096
3.73508 9.64025 9.49363 -0.014244 -0.003683 0.003748
12.04117 5.03023 7.39000 -0.004227 -0.012872 0.009853
9.29588 10.56446 4.71140 0.004677 -0.010844 0.004451
3.80265 11.12820 6.75937 -0.010259 -0.013263 -0.009397
12.21145 4.84075 12.20575 -0.003811 -0.010511 0.004679
12.55447 8.94824 10.14740 -0.003457 0.015168 -0.016164
3.06464 6.28059 2.52042 0.002148 -0.003154 0.005716
3.34254 10.49475 0.61122 0.001354 -0.002090 -0.000667
12.31347 11.48133 12.73144 0.015488 0.016935 -0.001886
7.70207 1.04291 10.33339 -0.012819 0.025279 -0.005592
4.86447 3.84656 7.99358 0.004798 0.000910 -0.002006
9.76742 5.77335 13.34792 0.003578 0.005369 -0.000695
6.56446 8.46762 11.36892 0.009106 -0.004574 -0.002642
10.90927 2.79377 2.57602 0.025449 -0.014769 -0.004553
11.92376 11.29859 5.06814 -0.000800 0.001292 0.005166
1.52887 1.24661 4.63273 0.004681 -0.001600 -0.001276
10.31898 13.33674 10.33497 0.007160 0.002521 -0.008025
2.32933 3.63563 10.98573 0.026398 -0.002422 0.031688
1.20796 0.97518 10.89342 0.001897 0.001283 -0.002028
4.68214 4.41860 5.11255 0.000214 0.002786 -0.000028
8.16513 7.42743 4.89833 -0.004652 0.003793 -0.003093
2.00408 8.06098 9.18372 0.002406 -0.003710 -0.001119
5.89263 10.59635 9.37693 0.013119 0.003545 -0.001046
6.25799 1.46530 3.14902 -0.014485 0.026115 -0.006526
10.54105 5.67532 9.07654 0.001337 -0.011224 0.008203
13.01280 4.87341 5.25068 0.010728 -0.010640 -0.008854
8.77713 10.87870 6.98118 0.004635 -0.007952 -0.016504
10.22337 9.66505 2.75995 -0.004848 0.003418 0.011229
1.37352 9.89339 11.98432 0.002422 -0.002819 0.000797
1.03854 5.27796 0.53468 -0.000817 -0.002628 0.003780
5.22760 10.37951 2.44774 0.004173 0.000888 -0.000172
5.40500 11.64061 4.58255 0.003786 0.002764 -0.004451
2.20116 9.27707 6.23051 -0.002458 0.001315 -0.006704
2.03423 8.00498 4.09893 -0.005403 -0.002374 -0.002957
6.51582 11.59325 6.75151 -0.000461 0.003146 0.002264
7.53738 0.10557 7.78249 0.001133 -0.001292 0.000202
3.62862 1.74262 8.57249 -0.000682 -0.005657 -0.000845
2.59951 13.17330 7.54705 -0.005729 -0.000656 0.002730
5.45251 6.23580 9.66926 0.000035 -0.001238 -0.001654
8.89627 3.30767 11.98478 0.001656 0.002546 0.005200
10.26253 7.74160 0.79763 0.003609 0.003152 0.002339
12.01593 9.46558 0.90213 0.000947 0.003335 -0.002919
10.25986 11.47635 11.06203 0.009071 0.000634 -0.002397
8.51793 9.73985 10.92331 0.005210 0.002661 -0.006425
1.29153 11.83754 0.15558 0.018576 0.001547 -0.003516
1.83106 12.52798 2.48456 0.009753 -0.003090 -0.000060
11.09046 13.08648 3.25599 -0.001700 0.003011 0.004074
10.55503 12.30236 0.97452 -0.010293 0.002329 -0.002374
1.48872 1.79802 7.66045 0.006458 0.000230 -0.003080
10.89690 12.24091 7.72894 -0.008483 -0.002374 0.000502
9.78372 1.12842 11.96915 0.003727 -0.001074 0.005086
9.13773 1.91367 0.67055 -0.011503 -0.009038 -0.003867
13.26243 2.67115 1.61806 0.002848 -0.000290 -0.003923
0.46513 1.83577 12.93142 0.009936 -0.001182 0.002004
8.91608 4.07057 1.15685 0.000132 -0.000827 0.009866
7.00290 5.23434 2.21888 -0.000180 0.001292 -0.001938
8.49222 4.15346 6.10445 0.004597 -0.003672 -0.003366
10.39419 2.93339 5.03383 0.007410 -0.005353 -0.002497
7.23012 9.09204 7.22173 0.000158 0.005269 -0.000064
3.11951 6.13195 7.17384 -0.000364 0.004549 -0.002550
1.08857 10.11543 9.31085 0.002922 0.009730 0.002302
13.39931 12.11152 9.97160 0.000304 -0.001690 -0.002182
3.56686 0.28824 11.57374 0.003041 0.000054 0.006889
4.73169 11.64110 11.05274 0.003663 -0.001320 0.005920
13.28995 3.36035 11.25830 0.000834 0.000482 0.005400
11.52623 3.44466 9.50402 -0.011677 -0.000698 0.008162
1.15806 4.96669 6.92237 -0.000453 -0.003076 -0.000624
2.92300 4.32474 8.53080 0.007917 -0.007359 -0.006397
11.79510 7.26061 3.76383 -0.003120 -0.001297 -0.008709
9.74226 8.43023 8.27015 -0.004944 -0.004285 0.008525
7.79756 10.64044 2.48794 -0.000470 -0.000644 -0.000815
6.40082 12.54612 1.74619 -0.003516 0.004318 -0.004529
7.88021 1.43481 5.02797 -0.001292 0.002795 0.001281
9.28659 12.98945 5.77764 0.000078 0.001353 0.001719
4.07546 2.74820 3.08479 0.002264 0.001021 0.012226
2.84485 3.47003 1.03366 -0.008336 0.001952 0.010184
5.79958 1.49300 12.12769 -0.006090 -0.000057 0.008780
7.04917 0.84162 0.60664 0.011565 -0.005553 -0.004233
11.31626 6.59005 10.41749 -0.000151 -0.001481 0.005211
3.69340 2.83886 12.31972 -0.014841 0.002267 0.000100
-----------------------------------------------------------------------------------
total drift: 0.001850 0.000633 0.046086
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6454002405 eV
energy without entropy= -1428.6923633950 energy(sigma->0) = -1428.66105463
d Force = 0.7954983E-04[ 0.909E-05, 0.150E-03] d Energy = 0.7708016E-04 0.247E-05
d Force =-0.1297282E+00[-0.130E+00,-0.130E+00] d Ewald =-0.1297274E+00-0.767E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1286619E-03 (-0.1622322E-01)
number of electron 692.0000015 magnetization
augmentation part 29.5132544 magnetization
free energy = -0.142864553761E+04 energy without entropy= -0.142869255840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 2) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2505271E-03 (-0.3243205E-03)
number of electron 692.0000015 magnetization
augmentation part 29.5133363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
0.9960
free energy = -0.142864578814E+04 energy without entropy= -0.142869281512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 3) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1800700E-04 (-0.8218402E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5132992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
0.9686 2.0207
free energy = -0.142864577013E+04 energy without entropy= -0.142869283893E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 140( 4) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6867194E-06 (-0.4029052E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5132992 magnetization
free energy = -0.142864577082E+04 energy without entropy= -0.142869279375E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1543 2 -55.2526 3 -55.2712 4 -57.1757 5 -55.1187
6 -55.3258 7 -55.3386 8 -55.2223 9 -57.2637 10 -57.2884
11 -55.3801 12 -54.4599 13 -54.3415 14 -55.8920 15 -54.3946
16 -54.5121 17 -55.6928 18 -54.2702 19 -54.3711 20 -55.4058
21 -54.4265 22 -54.2628 23 -57.4247 24 -55.5325 25 -55.5270
26 -57.4643 27 -55.4307 28 -55.5364 29 -55.5057 30 -55.3525
31 -57.4010 32 -57.4417 33 -55.3138 34 -54.1276 35 -54.0773
36 -55.4462 37 -53.8956 38 -54.1512 39 -55.5821 40 -54.1502
41 -54.3237 42 -55.2684 43 -54.2815 44 -54.1382 45 -57.3239
46 -55.3514 47 -55.4261 48 -57.3087 49 -55.2912 50 -55.4999
51 -55.2743 52 -55.2192 53 -56.9599 54 -57.5147 55 -55.3780
56 -54.2055 57 -54.2961 58 -55.7070 59 -54.1798 60 -54.2788
61 -55.9838 62 -54.3919 63 -54.5617 64 -55.4043 65 -54.6645
66 -54.5069 67 -57.2288 68 -55.3974 69 -55.3940 70 -57.2838
71 -55.2408 72 -55.3411 73 -55.3906 74 -55.3181 75 -57.3283
76 -57.1686 77 -55.3166 78 -54.1837 79 -54.2383 80 -55.7594
81 -54.1464 82 -54.1950 83 -56.4776 84 -55.0655 85 -55.0475
86 -56.0694 87 -55.2005 88 -54.6430 89 -57.8958 90 -55.6196
91 -55.6237 92 -57.7413 93 -55.4290 94 -55.4596 95 -55.4388
96 -55.4188 97 -57.3604 98 -57.3089 99 -55.4467 100 -54.5434
101 -54.4279 102 -55.8716 103 -54.3134 104 -54.5223 105 -55.4619
106 -53.7893 107 -53.8549 108 -53.6417 109 -53.9719 110 -54.0500
111 -70.2722 112 -70.6433 113 -70.9000 114 -70.8723 115 -70.6998
116 -70.5804 117 -70.6039 118 -70.6957 119 -71.2142 120 -70.8099
121 -77.2831 122 -75.8426 123 -75.8220 124 -75.9657 125 -76.0227
126 -76.8759 127 -76.1007 128 -76.1830 129 -76.1372 130 -76.1444
131 -77.3034 132 -76.0999 133 -75.9444 134 -75.5381 135 -75.7776
136 -77.1976 137 -75.8600 138 -76.0181 139 -76.0111 140 -75.8782
141 -77.1378 142 -76.7155 143 -76.4672 144 -76.0739 145 -76.0006
146 -37.9670 147 -38.1364 148 -37.6433 149 -37.6504 150 -37.7769
151 -37.7920 152 -37.4831 153 -37.5267 154 -37.7692 155 -37.6705
156 -38.4078 157 -38.2180 158 -37.2795 159 -37.4085 160 -36.9902
161 -37.2969 162 -37.3421 163 -37.4371 164 -37.5825 165 -37.4528
166 -38.3067 167 -38.1359 168 -37.2333 169 -37.7266 170 -37.4163
171 -37.4469 172 -37.6377 173 -37.7232 174 -38.0290 175 -37.8622
176 -38.1865 177 -38.2661 178 -37.2780 179 -37.6872 180 -37.3861
181 -37.2077 182 -37.9093 183 -38.1232 184 -38.1977 185 -37.7605
186 -38.3417 187 -38.3758 188 -37.7041 189 -37.7498 190 -37.6008
191 -37.8167 192 -36.8809 193 -37.0572 194 -37.3135 195 -37.5767
196 -39.8388 197 -36.7953
E-fermi : -0.3928 XC(G=0): -7.3453 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0069 2.00000
2 -22.6843 2.00000
3 -22.6813 2.00000
4 -22.6195 2.00000
5 -22.6177 2.00000
6 -22.5694 2.00000
7 -22.5635 2.00000
8 -22.5400 2.00000
9 -22.4845 2.00000
10 -22.4474 2.00000
11 -22.4181 2.00000
12 -22.3970 2.00000
13 -22.3475 2.00000
14 -22.3003 2.00000
15 -22.2279 2.00000
16 -22.0951 2.00000
17 -22.0775 2.00000
18 -21.9840 2.00000
19 -21.9339 2.00000
20 -21.9143 2.00000
21 -21.8766 2.00000
22 -21.8628 2.00000
23 -21.7996 2.00000
24 -21.7442 2.00000
25 -21.5178 2.00000
26 -20.2977 2.00000
27 -19.9482 2.00000
28 -19.8862 2.00000
29 -19.8815 2.00000
30 -19.7753 2.00000
31 -19.7519 2.00000
32 -19.7357 2.00000
33 -19.6943 2.00000
34 -19.6494 2.00000
35 -19.3858 2.00000
36 -18.1772 2.00000
37 -18.0993 2.00000
38 -17.9812 2.00000
39 -17.9313 2.00000
40 -17.7659 2.00000
41 -17.2930 2.00000
42 -17.1365 2.00000
43 -17.1189 2.00000
44 -16.9794 2.00000
45 -16.9112 2.00000
46 -16.8532 2.00000
47 -16.7681 2.00000
48 -16.6909 2.00000
49 -16.5945 2.00000
50 -16.4030 2.00000
51 -16.0296 2.00000
52 -15.9569 2.00000
53 -15.8608 2.00000
54 -15.7570 2.00000
55 -15.6345 2.00000
56 -15.3715 2.00000
57 -15.2867 2.00000
58 -15.2476 2.00000
59 -15.0698 2.00000
60 -15.0208 2.00000
61 -15.0027 2.00000
62 -14.7887 2.00000
63 -14.7574 2.00000
64 -14.7272 2.00000
65 -14.4272 2.00000
66 -14.3382 2.00000
67 -14.2869 2.00000
68 -14.2370 2.00000
69 -14.1981 2.00000
70 -14.1812 2.00000
71 -14.0962 2.00000
72 -14.0265 2.00000
73 -13.9929 2.00000
74 -13.9762 2.00000
75 -13.9302 2.00000
76 -13.8686 2.00000
77 -13.7148 2.00000
78 -13.6422 2.00000
79 -13.4947 2.00000
80 -13.3846 2.00000
81 -13.0489 2.00000
82 -12.9270 2.00000
83 -12.8981 2.00000
84 -12.7833 2.00000
85 -12.6645 2.00000
86 -12.5771 2.00000
87 -12.5516 2.00000
88 -12.5083 2.00000
89 -12.4506 2.00000
90 -12.2907 2.00000
91 -12.1802 2.00000
92 -12.0104 2.00000
93 -11.9655 2.00000
94 -11.7547 2.00000
95 -11.7031 2.00000
96 -11.6257 2.00000
97 -11.4744 2.00000
98 -11.4579 2.00000
99 -11.3269 2.00000
100 -11.2063 2.00000
101 -11.1710 2.00000
102 -11.0733 2.00000
103 -11.0465 2.00000
104 -10.9962 2.00000
105 -10.9901 2.00000
106 -10.8985 2.00000
107 -10.8323 2.00000
108 -10.6963 2.00000
109 -10.6620 2.00000
110 -10.5735 2.00000
111 -10.5509 2.00000
112 -10.5343 2.00000
113 -10.4233 2.00000
114 -10.3806 2.00000
115 -10.3454 2.00000
116 -10.2732 2.00000
117 -10.2669 2.00000
118 -10.2093 2.00000
119 -10.1828 2.00000
120 -10.1155 2.00000
121 -10.0542 2.00000
122 -10.0066 2.00000
123 -9.9189 2.00000
124 -9.7997 2.00000
125 -9.7126 2.00000
126 -9.5795 2.00000
127 -9.4778 2.00000
128 -9.4167 2.00000
129 -9.3302 2.00000
130 -9.2187 2.00000
131 -9.1761 2.00000
132 -9.1171 2.00000
133 -9.1076 2.00000
134 -9.0451 2.00000
135 -8.9503 2.00000
136 -8.8623 2.00000
137 -8.8173 2.00000
138 -8.7988 2.00000
139 -8.7876 2.00000
140 -8.7143 2.00000
141 -8.7059 2.00000
142 -8.4687 2.00000
143 -8.4014 2.00000
144 -8.3586 2.00000
145 -8.2845 2.00000
146 -8.1474 2.00000
147 -8.1119 2.00000
148 -8.0730 2.00000
149 -8.0174 2.00000
150 -7.9037 2.00000
151 -7.8711 2.00000
152 -7.8516 2.00000
153 -7.8042 2.00000
154 -7.7795 2.00000
155 -7.7156 2.00000
156 -7.6760 2.00000
157 -7.6291 2.00000
158 -7.5769 2.00000
159 -7.5342 2.00000
160 -7.4290 2.00000
161 -7.3991 2.00000
162 -7.3447 2.00000
163 -7.3015 2.00000
164 -7.2170 2.00000
165 -7.1911 2.00000
166 -7.1570 2.00000
167 -7.1474 2.00000
168 -7.1227 2.00000
169 -7.1176 2.00000
170 -7.1054 2.00000
171 -7.0521 2.00000
172 -7.0288 2.00000
173 -7.0172 2.00000
174 -7.0011 2.00000
175 -6.9648 2.00000
176 -6.9367 2.00000
177 -6.9135 2.00000
178 -6.8934 2.00000
179 -6.8540 2.00000
180 -6.8256 2.00000
181 -6.8169 2.00000
182 -6.8020 2.00000
183 -6.7492 2.00000
184 -6.7438 2.00000
185 -6.6929 2.00000
186 -6.6822 2.00000
187 -6.6647 2.00000
188 -6.6325 2.00000
189 -6.5879 2.00000
190 -6.5668 2.00000
191 -6.5219 2.00000
192 -6.4842 2.00000
193 -6.4646 2.00000
194 -6.4384 2.00000
195 -6.3967 2.00000
196 -6.3904 2.00000
197 -6.3792 2.00000
198 -6.3645 2.00000
199 -6.3397 2.00000
200 -6.2975 2.00000
201 -6.2747 2.00000
202 -6.2259 2.00000
203 -6.1920 2.00000
204 -6.1767 2.00000
205 -6.1454 2.00000
206 -6.1219 2.00000
207 -6.1107 2.00000
208 -6.1087 2.00000
209 -6.0565 2.00000
210 -6.0216 2.00000
211 -6.0051 2.00000
212 -5.9978 2.00000
213 -5.9569 2.00000
214 -5.9436 2.00000
215 -5.9217 2.00000
216 -5.9125 2.00000
217 -5.8922 2.00000
218 -5.8695 2.00000
219 -5.8553 2.00000
220 -5.8309 2.00000
221 -5.8010 2.00000
222 -5.7728 2.00000
223 -5.7527 2.00000
224 -5.7136 2.00000
225 -5.6850 2.00000
226 -5.6821 2.00000
227 -5.6406 2.00000
228 -5.6247 2.00000
229 -5.5824 2.00000
230 -5.5477 2.00000
231 -5.5358 2.00000
232 -5.5170 2.00000
233 -5.5097 2.00000
234 -5.4612 2.00000
235 -5.4521 2.00000
236 -5.4021 2.00000
237 -5.3804 2.00000
238 -5.3610 2.00000
239 -5.3278 2.00000
240 -5.3083 2.00000
241 -5.2861 2.00000
242 -5.2618 2.00000
243 -5.2369 2.00000
244 -5.1997 2.00000
245 -5.1874 2.00000
246 -5.1683 2.00000
247 -5.1225 2.00000
248 -5.1085 2.00000
249 -5.0919 2.00000
250 -5.0859 2.00000
251 -5.0590 2.00000
252 -5.0132 2.00000
253 -4.9803 2.00000
254 -4.9607 2.00000
255 -4.9458 2.00000
256 -4.9190 2.00000
257 -4.8550 2.00000
258 -4.8414 2.00000
259 -4.8172 2.00000
260 -4.7869 2.00000
261 -4.7706 2.00000
262 -4.7410 2.00000
263 -4.6979 2.00000
264 -4.6493 2.00000
265 -4.6315 2.00000
266 -4.5648 2.00000
267 -4.4922 2.00000
268 -4.3953 2.00000
269 -4.3387 2.00000
270 -4.3235 2.00000
271 -4.3056 2.00000
272 -4.1559 2.00000
273 -4.1342 2.00000
274 -4.1135 2.00000
275 -4.0758 2.00000
276 -3.9951 2.00000
277 -3.9912 2.00000
278 -3.8608 2.00000
279 -3.8067 2.00000
280 -3.7027 2.00000
281 -3.6014 2.00000
282 -3.5586 2.00000
283 -3.4626 2.00000
284 -3.4524 2.00000
285 -3.4117 2.00000
286 -3.4047 2.00000
287 -3.2615 2.00000
288 -3.1464 2.00000
289 -3.0480 2.00000
290 -2.9827 2.00000
291 -2.9391 2.00000
292 -2.9165 2.00000
293 -2.8712 2.00000
294 -2.8655 2.00000
295 -2.8487 2.00000
296 -2.8099 2.00000
297 -2.7824 2.00000
298 -2.7538 2.00000
299 -2.7467 2.00000
300 -2.6867 2.00000
301 -2.6489 2.00000
302 -2.6335 2.00000
303 -2.6024 2.00000
304 -2.5711 2.00000
305 -2.5131 2.00000
306 -2.4934 2.00000
307 -2.4749 2.00000
308 -2.3934 2.00000
309 -2.3874 2.00000
310 -2.3739 2.00000
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312 -2.3302 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
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0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.034 -0.308 -0.106 -0.004 -0.069
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3856.88679 85.52878 -2773.46454 -135.88353 2265.03825 1194.65393
Hartree 6003.22288 9678.25894 6632.41020 -283.50184 1159.29440 251.10157
E(xc) -2772.95739 -2774.68349 -2771.80776 1.10669 5.78484 5.04025
Local -10782.87020-18488.46458-12538.28692 448.55163 -3352.67825 -1362.65305
n-local -1259.59337 -1258.81818 -1258.74323 -8.36106 0.31447 -5.39024
augment 137.10868 139.34699 140.82296 -0.39623 2.26012 0.14514
Kinetic 11616.52668 11707.40829 11654.95911 -19.66556 -81.41428 -78.18817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6351340 -15.6088571 -18.2957937 1.8501043 -1.4004496 4.7094442
in kB -12.8057230 -10.1798491 -11.9322265 1.2066087 -0.9133510 3.0714248
external PRESSURE = -11.6392662 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.121E+02 0.432E+01 0.594E+02 0.364E-12 0.536E-12 0.398E-12 -.121E+02 -.429E+01 -.593E+02 -.587E-01 -.275E-01 -.416E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62805 5.96580 11.96201 0.002580 0.005446 0.003236
0.31237 6.67589 12.56861 0.001679 0.005691 0.002077
0.40455 7.94393 11.97623 -0.001289 -0.005649 0.002937
12.80040 8.04798 10.93789 -0.001529 -0.014402 0.004087
1.32660 8.89159 12.40680 -0.004889 0.007990 -0.004928
2.12831 8.48997 13.46923 0.006272 -0.010399 0.007558
2.04311 7.21569 0.51083 0.002425 -0.000077 -0.001090
1.14026 6.25725 0.06676 -0.001657 -0.003404 -0.001454
2.87839 7.20013 1.73842 -0.000738 0.010248 0.003146
3.02078 9.32769 0.76884 0.001930 0.003677 0.002213
3.64070 9.10765 3.14967 0.003347 0.005676 -0.003400
4.58795 10.12028 3.28867 -0.000644 -0.004430 -0.000946
4.68369 10.83176 4.48580 0.000084 0.009423 0.006857
3.82620 10.50868 5.53543 -0.003266 0.004498 0.009770
2.87977 9.48458 5.40263 0.001108 0.000493 0.002486
2.78640 8.78509 4.21372 0.005713 0.004356 0.003663
4.48516 12.30003 7.06456 -0.004920 -0.001952 -0.001248
5.87325 12.39825 7.10143 0.014045 0.000480 -0.001215
6.45413 0.05050 7.68793 0.008712 0.009456 0.006351
5.64310 1.05436 8.21836 -0.006292 -0.002293 0.005755
4.25061 0.96321 8.13838 0.013731 0.004768 0.004311
3.67677 13.31742 7.55815 0.002435 0.011674 0.001627
7.15975 2.06719 9.95558 -0.000571 -0.000347 0.000801
7.29304 3.44466 10.50527 -0.004135 0.001310 -0.002100
6.36857 4.26744 9.85413 -0.003871 0.015612 0.004937
5.69464 3.46827 8.80952 -0.003757 -0.004492 -0.000321
6.18608 5.60926 10.17398 0.001993 -0.005440 -0.004371
7.04670 6.09229 11.15108 0.007649 0.010803 0.007981
7.99668 5.27901 11.77412 0.002945 -0.005172 0.003303
8.14099 3.92399 11.49730 0.005405 0.009691 0.011164
8.85683 6.13518 12.61996 -0.001953 -0.007906 -0.001019
7.25582 7.49021 11.61270 -0.008183 -0.008389 -0.005718
9.30560 8.58842 12.59085 0.017459 0.005450 0.002323
10.27332 8.53899 0.06184 -0.001556 -0.005518 0.001366
11.26982 9.50453 0.11034 0.008011 0.009580 0.005279
11.28061 10.54368 12.72095 -0.010882 -0.014937 -0.002775
10.27995 10.63782 11.75441 -0.005900 0.004132 -0.003223
9.29491 9.65878 11.68268 -0.008006 -0.000433 -0.007234
12.62535 11.98034 0.45181 -0.002976 -0.001834 -0.020625
0.48980 12.10376 0.84289 -0.007468 0.000339 0.010432
0.79381 12.49946 2.15123 -0.002707 0.004593 0.003346
13.22370 12.80411 3.02986 0.005279 0.002085 0.019544
11.89525 12.79014 2.58322 -0.007836 -0.006620 -0.011006
11.59061 12.36479 1.30626 0.002683 0.000198 0.003581
12.54262 12.32407 5.31833 0.005163 -0.002070 -0.018374
12.59774 13.03247 6.60275 0.011482 0.002802 -0.005760
0.19354 0.46768 6.54664 -0.005042 -0.005416 -0.003984
0.68565 0.52018 5.12595 -0.001853 -0.009136 -0.003317
0.61608 1.14773 7.68530 0.004405 0.004190 -0.007578
13.30904 0.95222 8.82926 -0.016682 -0.008680 0.006237
12.13546 0.20382 8.79724 -0.003005 0.000658 -0.002047
11.76747 12.89848 7.70384 -0.009489 0.004404 0.012526
11.43370 0.32006 10.08822 -0.002133 0.002481 0.003262
0.03803 1.47667 10.24367 0.010661 -0.003967 0.015708
11.90234 1.47601 12.25243 -0.003046 -0.004983 -0.010146
10.55177 1.49572 12.64740 -0.003312 -0.003089 -0.006335
10.18611 1.94478 0.37744 -0.001171 -0.000341 0.003153
11.15734 2.40669 1.26668 0.001594 0.002282 0.007521
12.50388 2.35925 0.89795 -0.007953 -0.005224 -0.005537
12.87726 1.88517 13.18166 -0.004277 0.002841 -0.001390
9.76032 3.40112 3.02969 -0.012979 0.004644 0.007451
8.79786 4.03471 2.23621 -0.013152 0.007504 -0.001526
7.73095 4.70852 2.83772 -0.014948 0.011014 -0.009021
7.61364 4.75340 4.22522 0.013679 -0.003568 -0.002004
8.57247 4.10355 5.01563 -0.009557 0.007523 0.003403
9.63404 3.42773 4.42711 -0.018480 0.006873 0.005175
5.37954 5.36798 5.40168 -0.001679 0.004110 -0.000735
5.10275 6.50546 6.35337 0.003670 0.008557 -0.006886
6.21086 7.36112 6.34519 0.004758 -0.008039 -0.009128
7.15968 6.87299 5.32169 0.000671 0.010329 0.006742
6.35583 8.44106 7.21231 -0.003636 0.003487 0.005729
5.28702 8.64598 8.07295 -0.001354 -0.003042 -0.004193
4.13579 7.85560 8.03672 0.000838 0.010513 0.004789
4.01154 6.75365 7.18739 0.001757 -0.011431 -0.006546
3.13695 8.46996 8.95844 -0.001562 0.007503 0.006454
5.08736 9.74543 9.04656 -0.009278 -0.000843 0.001615
3.02906 10.75824 10.03794 -0.000039 -0.001787 -0.002228
1.66459 10.91493 9.76934 0.011263 -0.007670 0.002695
0.99812 12.08319 10.12934 -0.009375 -0.000724 -0.001854
1.70518 13.15794 10.67590 -0.001308 0.000401 -0.002135
3.03540 12.95821 11.05845 0.003305 -0.002988 0.001503
3.69061 11.76234 10.76649 -0.007795 -0.012041 -0.007985
1.52993 3.59010 10.04428 -0.004756 0.008397 -0.026400
0.11886 3.05104 10.24164 -0.006235 -0.002646 -0.019687
12.58046 3.59294 9.27509 0.007289 0.002725 -0.002647
12.96511 4.29360 8.18251 0.003532 -0.005419 -0.000574
0.89945 4.49270 7.86946 0.002787 0.002902 -0.010051
1.87145 4.12730 8.73558 -0.002896 -0.000468 0.005050
11.08286 5.87270 7.99034 -0.000095 0.000262 -0.010967
10.86762 6.99272 7.06903 -0.002898 0.002588 0.000215
11.50035 6.69813 5.85237 -0.004782 -0.008162 0.007620
12.28097 5.44900 6.03672 -0.021630 0.017667 0.000005
11.36919 7.51768 4.73420 -0.000129 0.002207 -0.002004
10.61676 8.66806 4.94862 -0.005723 -0.001613 -0.008026
10.10152 9.00712 6.20161 -0.002018 0.003629 -0.016332
10.18593 8.17740 7.30713 0.005152 -0.014415 0.006659
9.32646 10.25619 6.07518 -0.006185 -0.000585 0.010316
10.08268 9.64973 3.96815 0.001016 -0.000682 -0.004085
8.61163 11.68734 4.18907 0.000250 -0.007491 -0.006687
7.82536 11.58074 3.03810 -0.000341 -0.008788 -0.008270
7.04839 12.65913 2.61410 0.005762 0.001889 0.007098
7.06081 0.37895 3.35525 0.004916 -0.005840 -0.002923
7.88853 0.49646 4.47777 0.010343 0.007570 0.008985
8.66463 12.89939 4.88975 0.009290 -0.003330 0.008874
5.60676 1.73685 1.95833 0.006349 -0.002261 0.028857
4.42948 2.47886 2.08916 0.002600 -0.001683 -0.001002
3.75488 2.87596 0.93809 -0.006669 0.001411 -0.004750
4.23565 2.52784 13.21025 0.001355 0.001784 0.010752
5.41230 1.78689 13.10434 0.006591 -0.011206 -0.009347
6.11827 1.39781 0.70410 -0.001065 -0.007752 -0.001359
12.09199 6.84969 11.03614 0.004323 -0.000143 0.000357
3.38261 8.51853 1.88133 -0.012515 -0.011487 -0.007022
6.20275 2.16128 8.91092 0.003221 0.001645 0.007045
8.44104 7.47437 12.39012 -0.002960 0.006658 -0.002524
13.38877 13.01468 4.43083 0.008305 0.014544 0.003686
12.26068 1.05865 10.93538 -0.002678 -0.002319 -0.003928
6.68916 5.62623 4.89055 0.000839 -0.009661 -0.002214
3.73468 9.64000 9.49366 -0.009460 -0.006396 -0.000548
12.04097 5.03001 7.39004 -0.005344 -0.008387 0.007529
9.29579 10.56409 4.71147 0.002116 -0.002792 0.007634
3.80275 11.12854 6.75947 -0.008049 -0.006264 -0.000962
12.21164 4.84050 12.20642 -0.000785 -0.000422 0.000118
12.55446 8.94779 10.14731 0.001873 0.004220 -0.003463
3.06441 6.28094 2.52128 0.000981 -0.000965 0.000329
3.34288 10.49470 0.61123 -0.001691 -0.006026 -0.001215
12.31426 11.48156 12.73111 0.015844 0.018026 0.000558
7.70157 1.04319 10.33451 -0.006420 0.012053 -0.003496
4.86531 3.84672 7.99308 0.001847 0.002182 0.000496
9.76752 5.77390 13.34812 0.003647 0.001908 -0.001479
6.56530 8.46827 11.36846 0.005026 -0.000106 -0.002368
10.90897 2.79385 2.57578 0.030545 -0.017261 -0.005204
11.92372 11.29860 5.06776 -0.002540 -0.000856 0.008149
1.52936 1.24632 4.63290 -0.001255 -0.004940 -0.001146
10.31856 13.33718 10.33455 0.004676 -0.001227 -0.007648
2.33002 3.63499 10.98491 0.009546 -0.001397 0.013207
1.20796 0.97476 10.89357 -0.006627 0.006285 -0.004845
4.68170 4.41869 5.11189 -0.002166 -0.003024 0.000659
8.16482 7.42743 4.89790 -0.007110 0.002479 0.002322
2.00369 8.06067 9.18387 0.008898 -0.002214 -0.003674
5.89229 10.59614 9.37678 0.006000 -0.006212 -0.005059
6.25879 1.46573 3.14899 -0.014801 0.021531 -0.007421
10.54107 5.67509 9.07677 0.006700 -0.006046 -0.003391
13.01234 4.87306 5.25067 0.001218 -0.002340 0.002173
8.77699 10.87862 6.98133 0.004707 -0.006620 -0.014478
10.22325 9.66496 2.76005 -0.000719 0.001118 0.002919
1.37375 9.89312 11.98435 0.002233 -0.001072 0.000244
1.03835 5.27803 0.53525 0.000743 -0.003363 0.005649
5.22769 10.37948 2.44801 0.005384 0.001525 -0.001057
5.40519 11.64089 4.58289 0.003449 0.002295 -0.006079
2.20095 9.27765 6.23053 -0.003498 0.001256 -0.005406
2.03389 8.00553 4.09888 -0.003332 -0.000083 -0.001304
6.51594 11.59357 6.75181 0.001349 0.000951 0.001456
7.53764 0.10594 7.78273 0.000660 -0.001441 0.000278
3.62893 1.74293 8.57278 -0.003829 -0.003795 0.000215
2.59971 13.17368 7.54741 -0.005862 -0.001974 0.002447
5.45321 6.23626 9.66864 -0.001240 -0.000716 -0.002187
8.89589 3.30800 11.98559 0.001254 0.005489 0.005948
10.26257 7.74240 0.79781 0.002870 0.001674 0.002686
12.01610 9.46620 0.90241 0.000544 0.002518 -0.003327
10.26101 11.47632 11.06125 0.009946 0.000054 -0.001056
8.51898 9.73994 10.92251 0.005529 0.003109 -0.006052
1.29215 11.83759 0.15554 0.017404 0.002286 -0.002243
1.83141 12.52783 2.48504 0.006122 -0.003479 -0.003284
11.09070 13.08654 3.25562 -0.000140 0.002132 0.002554
10.55554 12.30263 0.97385 -0.005694 0.003103 0.000536
1.48876 1.79756 7.66042 0.011230 0.003384 -0.002932
10.89644 12.24124 7.72881 -0.005591 -0.000900 0.000835
9.78361 1.12831 11.96909 0.002260 -0.001559 0.003683
9.13748 1.91340 0.67060 -0.013085 -0.009361 -0.004475
13.26211 2.67103 1.61793 0.004601 0.000149 -0.001614
0.46493 1.83539 12.93121 0.008466 0.000016 0.003672
8.91578 4.07049 1.15673 0.000799 -0.000061 0.000531
7.00245 5.23424 2.21845 0.002339 -0.000279 -0.000140
8.49189 4.15364 6.10404 0.005242 -0.003967 -0.003089
10.39399 2.93370 5.03366 0.011796 -0.008031 0.000882
7.22964 9.09206 7.22136 -0.001823 0.002148 -0.000429
3.11906 6.13194 7.17323 -0.004064 0.001707 -0.001843
1.08835 10.11515 9.31080 0.000817 0.007956 0.001129
13.39898 12.11123 9.97141 -0.003207 0.000074 -0.002156
3.56654 0.28776 11.57391 0.003941 0.004116 0.008482
4.73136 11.64060 11.05291 0.006459 -0.000653 0.006964
13.29037 3.36039 11.25813 -0.001558 0.002447 0.013606
11.52619 3.44499 9.50426 -0.002847 0.001086 0.005223
1.15783 4.96601 6.92166 -0.002357 -0.006700 0.006614
2.92317 4.32361 8.52960 0.008910 -0.006533 -0.006179
11.79453 7.26030 3.76384 -0.003337 0.000091 -0.009683
9.74232 8.42985 8.27037 -0.003915 -0.005357 0.008672
7.79748 10.64066 2.48796 -0.000236 -0.003062 -0.001234
6.40106 12.54644 1.74633 -0.006488 0.003202 -0.007919
7.88057 1.43495 5.02816 -0.002049 0.002761 0.000357
9.28683 12.98945 5.77775 -0.001079 0.001110 0.000407
4.07642 2.74852 3.08546 0.003836 -0.000053 0.005482
2.84486 3.47019 1.03462 -0.007501 0.001008 0.009254
5.79853 1.49264 12.12805 -0.003929 -0.002079 0.003446
7.04918 0.84124 0.60649 0.006445 -0.002280 -0.004266
11.31630 6.58962 10.41783 0.000465 -0.001624 0.004818
3.69248 2.83828 12.32058 -0.016033 0.003489 -0.005239
-----------------------------------------------------------------------------------
total drift: 0.007015 0.003901 0.062456
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6457708163 eV
energy without entropy= -1428.6927937450 energy(sigma->0) = -1428.66144513
d Force = 0.3464066E-03[ 0.214E-03, 0.479E-03] d Energy = 0.3705758E-03-0.242E-04
d Force = 0.2767165E+00[ 0.277E+00, 0.276E+00] d Ewald = 0.2767161E+00 0.465E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000371 1 .order -0.000346 -0.000479 -0.000214
(g-gl).g = 0.250E-02 g.g = 0.214E-02 gl.gl = 0.219E-02
g(Force) = 0.214E-02 g(Stress)= 0.000E+00 ortho = 0.533E-04
gamma = 1.14302
trial = 0.21736
opt step = 0.39358 (harmonic = 0.39358) maximal distance =0.00220497
next E = -1428.645834 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1952724E-04 (-0.1077589E-01)
number of electron 692.0000015 magnetization
augmentation part 29.5128968 magnetization
free energy = -0.142864575060E+04 energy without entropy= -0.142869287174E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 2) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1756920E-03 (-0.2224394E-03)
number of electron 692.0000015 magnetization
augmentation part 29.5129813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
0.9582
free energy = -0.142864592629E+04 energy without entropy= -0.142869302125E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 3) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1212775E-04 (-0.5326700E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5129527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
0.9475 1.9922
free energy = -0.142864591417E+04 energy without entropy= -0.142869305171E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 141( 4) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2408997E-06 (-0.2886590E-05)
number of electron 692.0000015 magnetization
augmentation part 29.5129527 magnetization
free energy = -0.142864591441E+04 energy without entropy= -0.142869300746E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1541 2 -55.2529 3 -55.2717 4 -57.1761 5 -55.1189
6 -55.3259 7 -55.3389 8 -55.2225 9 -57.2635 10 -57.2881
11 -55.3790 12 -54.4590 13 -54.3406 14 -55.8915 15 -54.3936
16 -54.5113 17 -55.6929 18 -54.2703 19 -54.3712 20 -55.4056
21 -54.4263 22 -54.2630 23 -57.4251 24 -55.5324 25 -55.5270
26 -57.4643 27 -55.4307 28 -55.5363 29 -55.5055 30 -55.3524
31 -57.4007 32 -57.4415 33 -55.3139 34 -54.1277 35 -54.0776
36 -55.4464 37 -53.8961 38 -54.1516 39 -55.5824 40 -54.1505
41 -54.3240 42 -55.2684 43 -54.2817 44 -54.1385 45 -57.3242
46 -55.3518 47 -55.4262 48 -57.3087 49 -55.2911 50 -55.5002
51 -55.2744 52 -55.2195 53 -56.9604 54 -57.5150 55 -55.3783
56 -54.2057 57 -54.2966 58 -55.7076 59 -54.1800 60 -54.2791
61 -55.9841 62 -54.3915 63 -54.5615 64 -55.4036 65 -54.6640
66 -54.5064 67 -57.2287 68 -55.3975 69 -55.3942 70 -57.2838
71 -55.2409 72 -55.3413 73 -55.3910 74 -55.3182 75 -57.3281
76 -57.1681 77 -55.3164 78 -54.1836 79 -54.2384 80 -55.7592
81 -54.1461 82 -54.1948 83 -56.4772 84 -55.0660 85 -55.0479
86 -56.0701 87 -55.2007 88 -54.6437 89 -57.8963 90 -55.6201
91 -55.6243 92 -57.7411 93 -55.4294 94 -55.4602 95 -55.4395
96 -55.4193 97 -57.3608 98 -57.3091 99 -55.4466 100 -54.5431
101 -54.4276 102 -55.8714 103 -54.3135 104 -54.5224 105 -55.4614
106 -53.7892 107 -53.8549 108 -53.6414 109 -53.9715 110 -54.0502
111 -70.2729 112 -70.6431 113 -70.8992 114 -70.8722 115 -70.6997
116 -70.5807 117 -70.6032 118 -70.6952 119 -71.2159 120 -70.8083
121 -77.2836 122 -75.8414 123 -75.8218 124 -75.9655 125 -76.0223
126 -76.8771 127 -76.1019 128 -76.1831 129 -76.1368 130 -76.1445
131 -77.3051 132 -76.1004 133 -75.9444 134 -75.5390 135 -75.7759
136 -77.1975 137 -75.8602 138 -76.0183 139 -76.0108 140 -75.8770
141 -77.1376 142 -76.7153 143 -76.4657 144 -76.0746 145 -76.0015
146 -37.9678 147 -38.1368 148 -37.6425 149 -37.6495 150 -37.7762
151 -37.7906 152 -37.4837 153 -37.5269 154 -37.7699 155 -37.6706
156 -38.4082 157 -38.2175 158 -37.2797 159 -37.4088 160 -36.9907
161 -37.2970 162 -37.3417 163 -37.4362 164 -37.5822 165 -37.4519
166 -38.3081 167 -38.1361 168 -37.2338 169 -37.7273 170 -37.4172
171 -37.4468 172 -37.6394 173 -37.7218 174 -38.0282 175 -37.8635
176 -38.1861 177 -38.2670 178 -37.2786 179 -37.6882 180 -37.3870
181 -37.2082 182 -37.9115 183 -38.1209 184 -38.1952 185 -37.7616
186 -38.3423 187 -38.3760 188 -37.7044 189 -37.7507 190 -37.6010
191 -37.8164 192 -36.8788 193 -37.0572 194 -37.3143 195 -37.5757
196 -39.8393 197 -36.7957
E-fermi : -0.3930 XC(G=0): -7.3453 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0059 2.00000
2 -22.6843 2.00000
3 -22.6822 2.00000
4 -22.6211 2.00000
5 -22.6199 2.00000
6 -22.5698 2.00000
7 -22.5631 2.00000
8 -22.5403 2.00000
9 -22.4817 2.00000
10 -22.4476 2.00000
11 -22.4175 2.00000
12 -22.3968 2.00000
13 -22.3459 2.00000
14 -22.3015 2.00000
15 -22.2264 2.00000
16 -22.0969 2.00000
17 -22.0777 2.00000
18 -21.9854 2.00000
19 -21.9337 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3857.84126 84.62329 -2771.82983 -135.78277 2265.00062 1195.41815
Hartree 6002.69231 9677.65080 6633.32404 -283.45328 1159.15637 251.61295
E(xc) -2772.95379 -2774.68031 -2771.79862 1.10729 5.78518 5.04138
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7078677 -15.6029098 -18.3141885 1.8236004 -1.3757502 4.7002194
in kB -12.8531588 -10.1759704 -11.9442234 1.1893233 -0.8972424 3.0654086
external PRESSURE = -11.6577842 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
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0.281E+02 -.349E+02 -.122E+02 -.314E+02 0.391E+02 0.145E+02 0.333E+01 -.420E+01 -.231E+01 -.393E-04 -.128E-03 -.176E-03
0.438E+02 0.963E+00 0.171E+02 -.496E+02 -.179E+01 -.172E+02 0.579E+01 0.825E+00 0.397E-01 0.850E-04 0.159E-03 -.119E-03
0.381E+02 -.231E+02 0.402E+01 -.420E+02 0.265E+02 -.676E+01 0.399E+01 -.340E+01 0.274E+01 0.950E-04 -.204E-03 0.682E-05
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0.399E-01 0.377E+02 -.616E+02 -.834E-01 -.421E+02 0.656E+02 0.460E-01 0.442E+01 -.406E+01 -.742E-04 -.499E-03 0.504E-03
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0.300E+02 -.240E+02 0.341E+02 -.301E+02 0.286E+02 -.378E+02 0.162E+00 -.463E+01 0.378E+01 -.447E-03 0.278E-03 -.843E-03
0.402E+02 -.267E+02 0.371E+02 -.444E+02 0.272E+02 -.412E+02 0.424E+01 -.544E+00 0.408E+01 -.511E-03 -.987E-04 -.587E-03
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0.458E+02 -.286E+02 -.226E+02 -.501E+02 0.302E+02 0.261E+02 0.436E+01 -.157E+01 -.352E+01 -.981E-03 0.107E-03 0.451E-03
0.751E+02 -.190E+01 0.975E+01 -.807E+02 0.157E+01 -.115E+02 0.557E+01 0.338E+00 0.176E+01 -.123E-02 0.448E-03 0.670E-03
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0.485E+02 0.317E+02 -.607E+01 -.532E+02 -.353E+02 0.627E+01 0.473E+01 0.356E+01 -.192E+00 -.210E-03 0.163E-04 -.168E-03
0.646E+02 0.181E+02 0.124E+02 -.688E+02 -.203E+02 -.161E+02 0.418E+01 0.214E+01 0.376E+01 -.832E-03 0.267E-04 -.132E-03
0.650E+02 0.126E+02 -.883E+01 -.706E+02 -.129E+02 0.104E+02 0.558E+01 0.198E+00 -.155E+01 -.112E-02 -.981E-04 0.405E-03
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0.124E+02 -.744E+01 0.426E+02 -.117E+02 0.773E+01 -.485E+02 -.691E+00 -.292E+00 0.589E+01 -.700E-03 -.333E-03 0.112E-03
0.488E+02 -.344E+02 0.476E+02 -.526E+02 0.371E+02 -.509E+02 0.390E+01 -.277E+01 0.328E+01 -.401E-03 -.710E-03 0.140E-03
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0.554E+02 0.320E+02 0.178E+02 -.603E+02 -.354E+02 -.179E+02 0.484E+01 0.340E+01 0.814E-01 0.335E-03 -.293E-04 -.212E-03
0.413E+02 0.312E+02 0.388E+02 -.445E+02 -.356E+02 -.413E+02 0.323E+01 0.444E+01 0.243E+01 0.221E-03 0.839E-04 -.914E-04
0.486E+02 0.294E+02 0.112E+02 -.545E+02 -.294E+02 -.120E+02 0.588E+01 0.644E-02 0.819E+00 0.457E-03 -.793E-04 -.354E-03
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0.239E+02 -.182E+02 -.567E+02 -.262E+02 0.196E+02 0.620E+02 0.237E+01 -.142E+01 -.523E+01 -.151E-03 0.101E-03 -.374E-03
0.228E+02 0.500E+02 0.556E+02 -.229E+02 -.550E+02 -.586E+02 0.861E-01 0.505E+01 0.299E+01 -.204E-03 0.628E-03 0.552E-03
0.376E+02 0.220E+02 0.620E+02 -.411E+02 -.226E+02 -.666E+02 0.349E+01 0.619E+00 0.467E+01 0.479E-04 0.135E-02 0.863E-03
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0.374E+02 -.161E+02 -.438E+02 -.393E+02 0.175E+02 0.492E+02 0.190E+01 -.148E+01 -.538E+01 0.119E-02 -.774E-03 -.764E-03
0.444E+02 -.301E+02 -.173E+02 -.492E+02 0.333E+02 0.178E+02 0.478E+01 -.315E+01 -.539E+00 0.866E-03 -.472E-03 -.224E-03
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0.546E+02 0.368E+01 0.314E+02 -.601E+02 -.557E+01 -.358E+02 0.551E+01 0.189E+01 0.436E+01 -.185E-03 -.304E-03 -.348E-03
0.111E+02 -.183E+02 0.159E+02 -.141E+02 0.200E+02 -.207E+02 0.304E+01 -.175E+01 0.484E+01 0.938E-03 -.572E-03 0.111E-02
-----------------------------------------------------------------------------------------------
0.122E+02 0.436E+01 0.594E+02 0.112E-12 0.160E-12 0.345E-12 -.121E+02 -.433E+01 -.593E+02 -.470E-01 -.230E-01 -.354E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62819 5.96571 11.96222 0.000570 -0.007999 0.009867
0.31252 6.67575 12.56890 0.004760 0.002766 0.005768
0.40480 7.94359 11.97645 -0.002425 0.001657 -0.001147
12.80070 8.04763 10.93800 -0.006591 -0.008153 -0.003251
1.32676 8.89150 12.40701 -0.007698 0.003884 -0.008966
2.12838 8.48991 13.46931 0.010141 -0.008137 0.013124
2.04311 7.21576 0.51117 0.005354 -0.001780 0.002875
1.14045 6.25727 0.06730 -0.010805 -0.004722 -0.009200
2.87824 7.20028 1.73886 0.002154 0.009319 0.005416
3.02083 9.32768 0.76890 0.004996 0.006068 0.003266
3.64057 9.10790 3.14966 0.005246 0.008328 0.005309
4.58797 10.12043 3.28887 -0.001984 -0.003559 -0.001539
4.68366 10.83214 4.48588 -0.001788 0.006764 0.010903
3.82616 10.50918 5.53572 -0.003081 -0.001145 -0.003261
2.87960 9.48512 5.40272 0.002769 0.000364 -0.000360
2.78625 8.78551 4.21380 0.004868 0.005040 0.002976
4.48537 12.30036 7.06469 -0.008029 -0.004942 0.001827
5.87344 12.39842 7.10182 0.013384 0.002897 -0.003254
6.45433 0.05070 7.68819 0.007347 0.012268 0.010120
5.64318 1.05449 8.21878 -0.003812 -0.002786 0.002352
4.25066 0.96341 8.13861 0.019940 0.006071 0.007808
3.67694 13.31758 7.55857 0.000123 0.010927 -0.002010
7.15961 2.06727 9.95625 -0.005506 0.011891 -0.003995
7.29308 3.44486 10.50567 -0.002866 0.006432 0.003071
6.36891 4.26776 9.85435 -0.009385 0.014012 -0.000928
5.69488 3.46851 8.80956 0.002789 -0.005019 0.002362
6.18645 5.60972 10.17381 0.004282 -0.007315 -0.005566
7.04697 6.09288 11.15088 0.008313 0.007907 0.008462
7.99673 5.27953 11.77423 0.002658 -0.007375 0.003813
8.14087 3.92454 11.49793 0.003063 -0.001660 0.003246
8.85698 6.13546 12.61996 -0.000599 -0.003894 0.001244
7.25631 7.49070 11.61243 -0.007664 -0.010944 -0.006158
9.30600 8.58862 12.59053 0.019388 0.007781 0.003216
10.27349 8.53937 0.06175 0.004317 -0.000762 0.001568
11.27023 9.50483 0.11029 0.003114 0.008528 0.004520
11.28123 10.54394 12.72079 -0.009954 -0.017798 -0.003923
10.28094 10.63794 11.75397 -0.016555 -0.001820 -0.005615
9.29558 9.65890 11.68223 -0.000839 0.003044 -0.006902
12.62578 11.98042 0.45162 0.002238 0.002037 -0.017674
0.49028 12.10392 0.84288 -0.010693 -0.004047 0.001531
0.79413 12.49939 2.15112 0.000836 0.008124 0.014162
13.22392 12.80413 3.02969 0.004892 0.000754 0.024113
11.89551 12.79015 2.58292 -0.006805 -0.001637 -0.001352
11.59105 12.36508 1.30606 -0.003779 -0.005783 -0.008973
12.54255 12.32397 5.31834 0.008043 0.001666 -0.021595
12.59775 13.03253 6.60270 0.006128 -0.003000 -0.002649
0.19363 0.46751 6.54676 -0.004250 -0.005475 -0.012579
0.68580 0.52001 5.12590 -0.000187 -0.008554 0.000898
0.61617 1.14752 7.68536 0.005330 0.003715 -0.009835
13.30913 0.95216 8.82914 -0.019357 -0.008954 0.013211
12.13544 0.20402 8.79698 -0.008922 -0.002850 0.004685
11.76735 12.89854 7.70381 -0.008836 0.004856 0.006532
11.43343 0.32013 10.08798 0.003360 0.006890 0.000962
0.03800 1.47639 10.24366 0.011104 0.000145 0.016775
11.90222 1.47601 12.25237 -0.007134 -0.005286 -0.012245
10.55159 1.49571 12.64734 -0.001722 -0.004302 -0.006422
10.18584 1.94457 0.37737 -0.000032 0.002138 0.004945
11.15703 2.40673 1.26659 0.006963 -0.001104 0.004108
12.50366 2.35907 0.89795 -0.011155 -0.004053 -0.008526
12.87709 1.88514 13.18160 -0.002626 0.001249 -0.001252
9.76028 3.40111 3.02941 -0.022474 0.010772 0.013007
8.79766 4.03478 2.23590 -0.010408 0.004016 0.009696
7.73069 4.70850 2.83746 -0.017239 0.012378 -0.009053
7.61321 4.75342 4.22501 0.020863 -0.007360 -0.006530
8.57231 4.10363 5.01530 -0.012209 0.009065 0.004726
9.63402 3.42785 4.42697 -0.024223 0.010074 -0.003760
5.37914 5.36797 5.40131 0.001453 0.005319 -0.002372
5.10227 6.50528 6.35297 0.006846 0.011711 -0.007046
6.21038 7.36098 6.34483 0.007767 -0.003801 -0.006060
7.15948 6.87301 5.32156 -0.002022 0.007490 0.001007
6.35547 8.44092 7.21201 -0.002428 0.004525 0.002783
5.28667 8.64593 8.07257 -0.003976 -0.005642 -0.002344
4.13547 7.85547 8.03634 -0.001772 0.011561 0.006328
4.01116 6.75349 7.18698 0.002235 -0.007243 -0.004250
3.13666 8.46973 8.95834 -0.005532 0.007797 0.007825
5.08705 9.74512 9.04636 -0.005321 0.010611 0.006410
3.02878 10.75814 10.03801 -0.002252 -0.003735 -0.003167
1.66418 10.91474 9.76934 0.019233 -0.006045 0.004776
0.99777 12.08304 10.12927 -0.005743 -0.002988 -0.001993
1.70502 13.15763 10.67586 -0.003490 0.002315 -0.001054
3.03512 12.95799 11.05854 0.006344 -0.008329 0.000749
3.69043 11.76213 10.76669 -0.012818 -0.014356 -0.011414
1.53000 3.58970 10.04362 0.010894 0.006936 -0.006791
0.11892 3.05086 10.24176 -0.002738 0.000148 -0.036315
12.58061 3.59313 9.27494 -0.002977 -0.006875 0.012165
12.96507 4.29356 8.18235 0.006461 -0.006595 -0.000625
0.89935 4.49215 7.86916 0.006245 0.010886 -0.024058
1.87161 4.12674 8.73490 -0.007145 -0.003663 0.008915
11.08285 5.87266 7.99036 -0.006282 -0.006443 0.000744
10.86738 6.99238 7.06895 -0.001625 0.003993 0.001423
11.50006 6.69789 5.85226 -0.007056 -0.010257 0.011830
12.28048 5.44880 6.03690 -0.007778 0.008842 -0.015485
11.36877 7.51751 4.73419 0.002503 -0.002033 -0.000566
10.61642 8.66778 4.94889 -0.005902 0.000682 -0.015129
10.10117 9.00690 6.20185 0.002631 -0.000001 -0.015892
10.18595 8.17705 7.30728 -0.001314 -0.008524 0.007025
9.32639 10.25602 6.07546 -0.008431 0.000503 0.001297
10.08272 9.64944 3.96812 -0.006101 0.003609 0.008621
8.61162 11.68735 4.18918 0.003406 -0.012402 -0.004785
7.82537 11.58079 3.03823 -0.001389 -0.007407 -0.008393
7.04843 12.65921 2.61422 0.009092 -0.000130 0.008953
7.06109 0.37893 3.35530 0.002305 0.002591 0.000041
7.88864 0.49657 4.47793 0.013243 0.003516 0.008828
8.66472 12.89943 4.88986 0.009934 -0.004011 0.010123
5.60696 1.73673 1.95849 0.008307 -0.000480 0.028010
4.42988 2.47895 2.08941 -0.003645 0.000597 0.004342
3.75476 2.87591 0.93851 -0.004310 0.000976 0.000842
4.23525 2.52753 13.21067 -0.002392 0.002750 0.013271
5.41172 1.78652 13.10460 0.011433 -0.012458 -0.003883
6.11817 1.39755 0.70424 -0.000179 -0.009803 -0.006252
12.09218 6.84927 11.03627 0.007032 0.004686 -0.000187
3.38270 8.51864 1.88153 -0.015927 -0.013606 -0.011563
6.20292 2.16151 8.91119 0.002338 -0.000528 0.008871
8.44144 7.47462 12.38990 -0.003715 0.011153 -0.002997
13.38880 13.01456 4.43088 0.011313 0.016996 -0.003333
12.26042 1.05864 10.93520 0.000637 -0.001748 -0.001084
6.68884 5.62625 4.89024 0.000221 -0.008353 0.000131
3.73436 9.63980 9.49368 -0.006880 -0.009352 -0.003757
12.04080 5.02984 7.39008 -0.006457 -0.004949 0.005919
9.29572 10.56378 4.71153 -0.000063 0.003145 0.010573
3.80283 11.12881 6.75956 -0.006152 -0.000203 0.006093
12.21180 4.84030 12.20696 0.002135 0.008004 -0.002169
12.55446 8.94741 10.14724 0.006063 -0.004862 0.005439
3.06423 6.28123 2.52197 -0.000851 0.001972 -0.002670
3.34316 10.49466 0.61123 -0.003441 -0.009200 -0.001581
12.31491 11.48174 12.73085 0.016205 0.018638 0.003655
7.70117 1.04342 10.33542 -0.002529 0.001517 0.000237
4.86598 3.84685 7.99267 0.000789 0.003985 0.000775
9.76761 5.77434 13.34828 0.003701 -0.000180 -0.001616
6.56598 8.46879 11.36808 0.003660 0.004057 -0.003135
10.90873 2.79391 2.57559 0.033780 -0.018817 -0.005868
11.92368 11.29860 5.06746 -0.004065 -0.002353 0.010166
1.52975 1.24609 4.63305 -0.004605 -0.008223 -0.000551
10.31821 13.33754 10.33420 0.002018 -0.002892 -0.008331
2.33058 3.63447 10.98424 -0.002392 -0.001896 -0.002257
1.20796 0.97442 10.89370 -0.012919 0.009394 -0.006752
4.68134 4.41876 5.11136 -0.004352 -0.005917 -0.000306
8.16457 7.42743 4.89756 -0.009335 0.001962 0.004959
2.00337 8.06042 9.18399 0.014199 -0.001683 -0.005649
5.89202 10.59596 9.37666 0.000422 -0.013445 -0.007863
6.25944 1.46608 3.14896 -0.014757 0.018584 -0.007535
10.54108 5.67490 9.07696 0.011186 -0.002349 -0.012510
13.01196 4.87278 5.25066 -0.007616 0.003508 0.010981
8.77689 10.87856 6.98146 0.004508 -0.005645 -0.012449
10.22315 9.66489 2.76012 0.002218 -0.000916 -0.003621
1.37393 9.89290 11.98437 0.002166 0.000410 -0.000154
1.03820 5.27809 0.53572 0.002019 -0.003797 0.007248
5.22776 10.37946 2.44823 0.006426 0.002118 -0.001737
5.40534 11.64111 4.58316 0.003196 0.002108 -0.007396
2.20078 9.27812 6.23055 -0.004392 0.001337 -0.004330
2.03361 8.00598 4.09884 -0.001819 0.001808 0.000019
6.51604 11.59383 6.75206 0.002880 -0.000885 0.000902
7.53785 0.10624 7.78293 0.000318 -0.001539 0.000450
3.62918 1.74318 8.57301 -0.006233 -0.002366 0.001128
2.59987 13.17398 7.54771 -0.005878 -0.003028 0.002342
5.45378 6.23663 9.66814 -0.002090 -0.000202 -0.002644
8.89558 3.30828 11.98625 0.000929 0.007832 0.006765
10.26260 7.74305 0.79795 0.002389 0.000382 0.003160
12.01625 9.46669 0.90263 0.000388 0.001830 -0.003541
10.26194 11.47629 11.06061 0.010886 -0.000506 -0.000133
8.51983 9.74002 10.92187 0.005828 0.003489 -0.006031
1.29265 11.83763 0.15551 0.016432 0.003006 -0.000957
1.83169 12.52771 2.48543 0.002994 -0.003788 -0.006010
11.09090 13.08659 3.25533 0.001212 0.001521 0.001357
10.55596 12.30285 0.97331 -0.002075 0.003904 0.002799
1.48879 1.79719 7.66039 0.015057 0.005861 -0.002693
10.89606 12.24152 7.72871 -0.003245 0.000380 0.001113
9.78353 1.12822 11.96905 0.001014 -0.001949 0.002638
9.13727 1.91319 0.67064 -0.014266 -0.009664 -0.004971
13.26185 2.67094 1.61782 0.006099 0.000530 0.000401
0.46477 1.83509 12.93104 0.007381 0.001023 0.005059
8.91554 4.07043 1.15664 0.001291 0.000580 -0.006982
7.00208 5.23417 2.21810 0.004349 -0.001577 0.001310
8.49162 4.15380 6.10370 0.005735 -0.004183 -0.002593
10.39382 2.93395 5.03353 0.015439 -0.010222 0.003678
7.22925 9.09208 7.22106 -0.003274 -0.000151 -0.000798
3.11869 6.13194 7.17273 -0.006914 -0.000355 -0.001382
1.08817 10.11492 9.31075 -0.000908 0.006633 0.000354
13.39871 12.11099 9.97125 -0.005776 0.001451 -0.002074
3.56629 0.28736 11.57405 0.004570 0.007340 0.009875
4.73110 11.64020 11.05305 0.008701 -0.000195 0.007942
13.29072 3.36043 11.25799 -0.003381 0.004004 0.020142
11.52616 3.44527 9.50445 0.004435 0.002653 0.002852
1.15764 4.96545 6.92108 -0.003823 -0.009850 0.012358
2.92330 4.32270 8.52863 0.009573 -0.006208 -0.006148
11.79408 7.26005 3.76385 -0.003693 0.001133 -0.010409
9.74237 8.42954 8.27055 -0.003043 -0.006253 0.008688
7.79741 10.64084 2.48798 0.000035 -0.005029 -0.001576
6.40126 12.54670 1.74644 -0.008653 0.002421 -0.010432
7.88085 1.43507 5.02832 -0.002674 0.002640 -0.000468
9.28702 12.98944 5.77784 -0.001938 0.001023 -0.000542
4.07720 2.74877 3.08600 0.005314 -0.000960 -0.000098
2.84487 3.47031 1.03540 -0.006823 0.000251 0.008524
5.79769 1.49234 12.12834 -0.002237 -0.003905 -0.000961
7.04919 0.84093 0.60637 0.002165 0.000322 -0.004091
11.31634 6.58927 10.41811 0.000990 -0.001778 0.004603
3.69174 2.83781 12.32127 -0.016858 0.004173 -0.008952
-----------------------------------------------------------------------------------
total drift: 0.004519 0.002383 0.065213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6459144075 eV
energy without entropy= -1428.6930074637 energy(sigma->0) = -1428.66161209
d Force = 0.1088993E-03[ 0.441E-04, 0.174E-03] d Energy = 0.1435912E-03-0.347E-04
d Force = 0.2252784E+00[ 0.226E+00, 0.225E+00] d Ewald = 0.2252780E+00 0.412E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2473558E-03 (-0.6175770E-02)
number of electron 692.0000014 magnetization
augmentation part 29.5127592 magnetization
free energy = -0.142864616152E+04 energy without entropy= -0.142869315272E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 2) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1069215E-03 (-0.1369467E-03)
number of electron 692.0000014 magnetization
augmentation part 29.5129228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9516
0.9516
free energy = -0.142864626844E+04 energy without entropy= -0.142869327807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 142( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.9109332E-05 (-0.3616799E-05)
number of electron 692.0000014 magnetization
augmentation part 29.5129228 magnetization
free energy = -0.142864625933E+04 energy without entropy= -0.142869323602E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -57.1544 2 -55.2526 3 -55.2712 4 -57.1749 5 -55.1187
6 -55.3254 7 -55.3383 8 -55.2225 9 -57.2633 10 -57.2887
11 -55.3792 12 -54.4592 13 -54.3409 14 -55.8919 15 -54.3936
16 -54.5112 17 -55.6931 18 -54.2708 19 -54.3716 20 -55.4059
21 -54.4267 22 -54.2633 23 -57.4250 24 -55.5326 25 -55.5271
26 -57.4643 27 -55.4309 28 -55.5368 29 -55.5056 30 -55.3525
31 -57.4004 32 -57.4413 33 -55.3133 34 -54.1275 35 -54.0775
36 -55.4455 37 -53.8963 38 -54.1513 39 -55.5810 40 -54.1496
41 -54.3234 42 -55.2671 43 -54.2807 44 -54.1369 45 -57.3244
46 -55.3512 47 -55.4256 48 -57.3086 49 -55.2911 50 -55.4998
51 -55.2739 52 -55.2195 53 -56.9601 54 -57.5147 55 -55.3773
56 -54.2050 57 -54.2961 58 -55.7067 59 -54.1786 60 -54.2782
61 -55.9834 62 -54.3927 63 -54.5621 64 -55.4045 65 -54.6639
66 -54.5072 67 -57.2284 68 -55.3978 69 -55.3941 70 -57.2838
71 -55.2405 72 -55.3407 73 -55.3907 74 -55.3188 75 -57.3285
76 -57.1679 77 -55.3171 78 -54.1844 79 -54.2394 80 -55.7602
81 -54.1468 82 -54.1954 83 -56.4762 84 -55.0656 85 -55.0477
86 -56.0701 87 -55.2012 88 -54.6446 89 -57.8960 90 -55.6206
91 -55.6247 92 -57.7407 93 -55.4300 94 -55.4604 95 -55.4403
96 -55.4200 97 -57.3617 98 -57.3090 99 -55.4472 100 -54.5436
101 -54.4287 102 -55.8722 103 -54.3149 104 -54.5228 105 -55.4620
106 -53.7885 107 -53.8545 108 -53.6413 109 -53.9709 110 -54.0500
111 -70.2728 112 -70.6438 113 -70.8994 114 -70.8704 115 -70.7007
116 -70.5805 117 -70.6020 118 -70.6954 119 -71.2149 120 -70.8073
121 -77.2848 122 -75.8424 123 -75.8200 124 -75.9651 125 -76.0239
126 -76.8775 127 -76.1012 128 -76.1825 129 -76.1369 130 -76.1442
131 -77.3034 132 -76.1011 133 -75.9438 134 -75.5391 135 -75.7746
136 -77.1984 137 -75.8599 138 -76.0190 139 -76.0120 140 -75.8771
141 -77.1406 142 -76.7159 143 -76.4652 144 -76.0766 145 -76.0011
146 -37.9688 147 -38.1367 148 -37.6418 149 -37.6503 150 -37.7763
151 -37.7888 152 -37.4848 153 -37.5287 154 -37.7702 155 -37.6697
156 -38.4077 157 -38.2178 158 -37.2795 159 -37.4102 160 -36.9919
161 -37.2978 162 -37.3388 163 -37.4362 164 -37.5812 165 -37.4506
166 -38.3081 167 -38.1363 168 -37.2348 169 -37.7264 170 -37.4143
171 -37.4451 172 -37.6392 173 -37.7258 174 -38.0291 175 -37.8596
176 -38.1858 177 -38.2681 178 -37.2792 179 -37.6897 180 -37.3859
181 -37.2058 182 -37.9069 183 -38.1204 184 -38.1995 185 -37.7600
186 -38.3419 187 -38.3762 188 -37.7057 189 -37.7484 190 -37.6027
191 -37.8185 192 -36.8782 193 -37.0570 194 -37.3159 195 -37.5750
196 -39.8387 197 -36.7926
E-fermi : -0.3925 XC(G=0): -7.3453 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0071 2.00000
2 -22.6859 2.00000
3 -22.6836 2.00000
4 -22.6197 2.00000
5 -22.6176 2.00000
6 -22.5694 2.00000
7 -22.5659 2.00000
8 -22.5413 2.00000
9 -22.4824 2.00000
10 -22.4482 2.00000
11 -22.4190 2.00000
12 -22.3971 2.00000
13 -22.3477 2.00000
14 -22.3005 2.00000
15 -22.2267 2.00000
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24 -21.7418 2.00000
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26 -20.2981 2.00000
27 -19.9478 2.00000
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29 -19.8805 2.00000
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99 -11.3273 2.00000
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107 -10.8321 2.00000
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111 -10.5509 2.00000
112 -10.5334 2.00000
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115 -10.3454 2.00000
116 -10.2734 2.00000
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118 -10.2095 2.00000
119 -10.1827 2.00000
120 -10.1164 2.00000
121 -10.0545 2.00000
122 -10.0064 2.00000
123 -9.9189 2.00000
124 -9.7995 2.00000
125 -9.7124 2.00000
126 -9.5793 2.00000
127 -9.4779 2.00000
128 -9.4168 2.00000
129 -9.3297 2.00000
130 -9.2181 2.00000
131 -9.1764 2.00000
132 -9.1171 2.00000
133 -9.1073 2.00000
134 -9.0452 2.00000
135 -8.9505 2.00000
136 -8.8620 2.00000
137 -8.8169 2.00000
138 -8.7984 2.00000
139 -8.7869 2.00000
140 -8.7140 2.00000
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142 -8.4683 2.00000
143 -8.4011 2.00000
144 -8.3584 2.00000
145 -8.2839 2.00000
146 -8.1478 2.00000
147 -8.1122 2.00000
148 -8.0730 2.00000
149 -8.0176 2.00000
150 -7.9039 2.00000
151 -7.8712 2.00000
152 -7.8515 2.00000
153 -7.8043 2.00000
154 -7.7791 2.00000
155 -7.7157 2.00000
156 -7.6760 2.00000
157 -7.6290 2.00000
158 -7.5767 2.00000
159 -7.5340 2.00000
160 -7.4289 2.00000
161 -7.3990 2.00000
162 -7.3447 2.00000
163 -7.3014 2.00000
164 -7.2169 2.00000
165 -7.1912 2.00000
166 -7.1568 2.00000
167 -7.1472 2.00000
168 -7.1229 2.00000
169 -7.1176 2.00000
170 -7.1052 2.00000
171 -7.0521 2.00000
172 -7.0285 2.00000
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174 -7.0008 2.00000
175 -6.9647 2.00000
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178 -6.8936 2.00000
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180 -6.8258 2.00000
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183 -6.7490 2.00000
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200 -6.2976 2.00000
201 -6.2745 2.00000
202 -6.2259 2.00000
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206 -6.1222 2.00000
207 -6.1106 2.00000
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211 -6.0050 2.00000
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213 -5.9570 2.00000
214 -5.9437 2.00000
215 -5.9215 2.00000
216 -5.9127 2.00000
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218 -5.8694 2.00000
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221 -5.8010 2.00000
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223 -5.7523 2.00000
224 -5.7134 2.00000
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227 -5.6409 2.00000
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230 -5.5475 2.00000
231 -5.5357 2.00000
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234 -5.4608 2.00000
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236 -5.4019 2.00000
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238 -5.3614 2.00000
239 -5.3281 2.00000
240 -5.3080 2.00000
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242 -5.2618 2.00000
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244 -5.1997 2.00000
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246 -5.1679 2.00000
247 -5.1222 2.00000
248 -5.1087 2.00000
249 -5.0917 2.00000
250 -5.0858 2.00000
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252 -5.0128 2.00000
253 -4.9806 2.00000
254 -4.9606 2.00000
255 -4.9459 2.00000
256 -4.9186 2.00000
257 -4.8551 2.00000
258 -4.8415 2.00000
259 -4.8176 2.00000
260 -4.7877 2.00000
261 -4.7706 2.00000
262 -4.7408 2.00000
263 -4.6978 2.00000
264 -4.6495 2.00000
265 -4.6309 2.00000
266 -4.5643 2.00000
267 -4.4922 2.00000
268 -4.3953 2.00000
269 -4.3387 2.00000
270 -4.3230 2.00000
271 -4.3054 2.00000
272 -4.1561 2.00000
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275 -4.0756 2.00000
276 -3.9948 2.00000
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278 -3.8610 2.00000
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280 -3.7023 2.00000
281 -3.6010 2.00000
282 -3.5590 2.00000
283 -3.4628 2.00000
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285 -3.4114 2.00000
286 -3.4053 2.00000
287 -3.2613 2.00000
288 -3.1465 2.00000
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290 -2.9824 2.00000
291 -2.9393 2.00000
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342 -0.9058 2.00171
343 -0.7363 2.03545
344 -0.6390 2.07090
345 -0.5504 1.97475
346 -0.5318 1.91719
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348 0.5942 -0.00000
349 0.7836 -0.00000
350 0.8411 -0.00000
351 1.0181 -0.00000
352 1.1356 -0.00000
353 1.5940 -0.00000
354 1.6339 -0.00000
355 1.7718 -0.00000
356 1.7942 -0.00000
357 1.8361 -0.00000
358 1.9068 -0.00000
359 1.9234 -0.00000
360 2.1110 -0.00000
361 2.1729 -0.00000
362 2.6815 -0.00000
363 2.9311 -0.00000
364 3.0228 -0.00000
365 3.0286 -0.00000
366 3.0779 -0.00000
367 3.1732 -0.00000
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369 3.2382 -0.00000
370 3.2919 -0.00000
371 3.3155 -0.00000
372 3.3520 -0.00000
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379 3.6854 -0.00000
380 3.7819 -0.00000
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382 3.9983 -0.00000
383 4.0673 -0.00000
384 4.1669 -0.00000
385 4.3902 -0.00000
386 4.5663 -0.00000
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395 4.8664 -0.00000
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397 4.9600 0.00000
398 4.9826 0.00000
399 5.0050 0.00000
400 5.0257 0.00000
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402 5.0949 0.00000
403 5.1059 0.00000
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405 5.2145 0.00000
406 5.2499 0.00000
407 5.3711 0.00000
408 5.4074 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.144 13.489 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.489 17.935 -0.001 -0.003 -0.004 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
-0.002 -0.003 0.005 -4.291 0.002 -0.008 8.402 -0.004
-0.003 -0.004 -0.003 0.002 -4.290 0.004 -0.004 8.398
0.004 0.006 8.423 -0.008 0.004 -18.616 0.013 -0.004
0.007 0.009 -0.008 8.402 -0.004 0.013 -18.583 0.011
0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.452 -0.034 -0.308 -0.106 -0.004 -0.069
-4.358 2.233 0.286 0.054 0.236 0.067 0.003 0.045
-0.452 0.286 1.888 -0.198 0.247 0.204 -0.039 0.035
-0.034 0.054 -0.198 1.405 0.210 -0.039 0.120 0.027
-0.308 0.236 0.247 0.210 1.519 0.034 0.028 0.129
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.004 0.003 -0.039 0.120 0.028 -0.006 0.011 0.003
-0.069 0.045 0.035 0.027 0.129 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 895.81438 895.81438 895.81438
Ewald -3858.49944 84.32366 -2770.78223 -135.37769 2264.62386 1195.97812
Hartree 6002.37542 9677.32775 6634.01658 -283.35198 1158.98189 251.99556
E(xc) -2772.95029 -2774.67682 -2771.79125 1.10853 5.78420 5.04279
Local -10780.53204-18486.31092-12542.49080 447.93468 -3351.93998 -1364.81007
n-local -1259.56670 -1258.78324 -1258.75104 -8.36175 0.31258 -5.38478
augment 137.11191 139.34772 140.82532 -0.39685 2.25993 0.14176
Kinetic 11616.49628 11707.38329 11654.82974 -19.70907 -81.40100 -78.28650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.7504823 -15.5741679 -18.3292859 1.8458563 -1.3785119 4.6768816
in kB -12.8809514 -10.1572254 -11.9540696 1.2038382 -0.8990436 3.0501880
external PRESSURE = -11.6640821 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2456.63
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.538092910 0.000000000 0.000000000 0.073865648
length of vectors
13.470739210 13.470739210 13.538092910 0.074234976 0.074234976 0.073865648
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.511E+02 -.121E+02 -.781E+02 0.546E+02 0.133E+02 0.804E+02 -.347E+01 -.116E+01 -.229E+01 -.544E-03 0.873E-03 -.151E-02
-.582E+02 0.725E+02 -.963E+02 0.587E+02 -.731E+02 0.969E+02 -.479E+00 0.646E+00 -.589E+00 -.845E-03 0.195E-03 -.199E-02
-.550E+02 -.233E+02 -.192E+02 0.556E+02 0.243E+02 0.190E+02 -.594E+00 -.105E+01 0.219E+00 -.104E-02 0.504E-03 -.172E-02
-.316E+02 -.167E+01 -.636E+01 0.351E+02 0.252E+01 0.899E+01 -.355E+01 -.860E+00 -.263E+01 -.460E-03 0.669E-03 -.173E-05
-.589E+02 -.738E+02 -.233E+01 0.590E+02 0.771E+02 0.621E+00 -.175E+00 -.337E+01 0.171E+01 0.152E-02 0.245E-04 -.422E-04
-.627E+02 -.621E+01 0.564E+01 0.622E+02 0.669E+01 -.680E+01 0.527E+00 -.476E+00 0.116E+01 -.233E-03 0.898E-03 -.191E-02
-.405E+02 0.110E+03 -.412E+02 0.400E+02 -.112E+03 0.410E+02 0.468E+00 0.106E+01 0.266E+00 0.417E-03 -.268E-03 -.159E-02
-.363E+02 0.151E+03 -.123E+03 0.361E+02 -.154E+03 0.124E+03 0.274E+00 0.289E+01 -.122E+01 0.165E-02 0.436E-03 -.119E-02
-.965E+01 0.710E+02 0.304E+02 0.717E+01 -.719E+02 -.339E+02 0.248E+01 0.852E+00 0.349E+01 0.146E-02 -.859E-03 -.125E-02
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-.322E+02 0.212E+02 0.109E+02 0.335E+02 -.186E+02 -.538E+01 -.130E+01 -.257E+01 -.554E+01 0.850E-03 -.137E-02 0.124E-04
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0.351E+02 -.449E+01 0.102E+03 -.352E+02 0.129E+01 -.109E+03 0.171E+00 0.320E+01 0.677E+01 0.119E-02 -.200E-02 0.104E-02
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0.907E+02 -.603E+02 0.623E+02 -.927E+02 0.604E+02 -.623E+02 0.200E+01 -.378E-01 0.321E-01 0.315E-03 -.342E-03 -.325E-03
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0.803E+02 -.572E+02 -.592E+02 -.761E+02 0.627E+02 0.601E+02 -.420E+01 -.545E+01 -.908E+00 -.307E-02 -.422E-04 0.770E-03
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0.503E+02 0.290E+02 0.954E+01 -.511E+02 -.293E+02 -.857E+01 0.854E+00 0.277E+00 -.978E+00 -.137E-02 -.120E-02 0.103E-02
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0.115E+03 0.439E+02 0.791E+02 -.116E+03 -.446E+02 -.794E+02 0.910E+00 0.676E+00 0.322E+00 0.838E-03 -.121E-02 -.237E-03
0.139E+03 0.813E+02 0.270E+02 -.142E+03 -.835E+02 -.268E+02 0.259E+01 0.223E+01 -.248E+00 0.130E-02 -.196E-02 -.145E-02
0.756E+02 0.288E+02 0.620E+02 -.744E+02 -.300E+02 -.655E+02 -.120E+01 0.118E+01 0.359E+01 0.559E-03 -.183E-02 -.102E-02
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0.909E+00 -.262E+02 -.158E+02 -.695E+01 0.296E+02 0.182E+02 0.603E+01 -.342E+01 -.247E+01 0.155E-02 -.224E-03 0.386E-03
0.370E+02 -.387E+02 0.105E+03 -.375E+02 0.392E+02 -.107E+03 0.490E+00 -.527E+00 0.257E+01 0.491E-03 0.865E-03 0.190E-02
0.971E+02 -.647E+02 0.128E+03 -.980E+02 0.656E+02 -.129E+03 0.889E+00 -.920E+00 0.108E+01 0.246E-02 -.147E-03 0.265E-02
0.300E+02 0.392E+02 0.476E+02 -.264E+02 -.431E+02 -.507E+02 -.364E+01 0.388E+01 0.307E+01 0.191E-02 0.155E-03 0.449E-03
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0.559E+02 -.172E+01 0.397E+02 -.575E+02 0.441E+01 -.369E+02 0.165E+01 -.269E+01 -.284E+01 0.197E-02 -.969E-03 0.228E-02
0.836E+02 0.507E+02 0.434E+02 -.847E+02 -.513E+02 -.429E+02 0.111E+01 0.570E+00 -.413E+00 0.283E-02 0.981E-03 0.313E-02
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0.387E+02 -.109E+02 0.215E+02 -.411E+02 0.127E+02 -.184E+02 0.245E+01 -.176E+01 -.305E+01 0.237E-02 -.589E-03 0.144E-02
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-.781E+02 0.201E+02 -.190E+02 0.792E+02 -.198E+02 0.186E+02 -.107E+01 -.273E+00 0.354E+00 0.249E-02 0.214E-02 0.228E-02
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0.776E+02 0.665E+02 0.537E+02 -.793E+02 -.682E+02 -.552E+02 0.179E+01 0.162E+01 0.149E+01 0.196E-02 0.166E-02 -.105E-02
0.732E+02 0.632E+02 0.147E+02 -.753E+02 -.640E+02 -.150E+02 0.208E+01 0.821E+00 0.301E+00 0.379E-02 0.814E-05 -.116E-02
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0.237E+02 -.379E+02 -.135E+03 -.253E+02 0.388E+02 0.138E+03 0.158E+01 -.902E+00 -.270E+01 -.433E-03 0.311E-02 -.116E-02
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0.396E+02 -.331E+02 0.629E+02 -.427E+02 0.381E+02 -.652E+02 0.309E+01 -.494E+01 0.236E+01 -.182E-02 0.860E-03 0.554E-03
0.648E+02 0.831E+02 0.158E+03 -.654E+02 -.848E+02 -.159E+03 0.607E+00 0.162E+01 0.112E+01 -.589E-03 0.466E-03 0.145E-02
0.821E+02 0.482E+02 0.162E+03 -.831E+02 -.490E+02 -.164E+03 0.966E+00 0.842E+00 0.178E+01 -.132E-02 -.131E-02 0.319E-03
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-----------------------------------------------------------------------------------------------
0.121E+02 0.430E+01 0.593E+02 -.831E-12 0.122E-11 -.206E-12 -.121E+02 -.432E+01 -.593E+02 0.460E-02 0.226E-01 0.646E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62828 5.96555 11.96249 0.004567 -0.001135 0.009248
0.31268 6.67568 12.56916 0.000584 -0.000540 0.003659
0.40494 7.94339 11.97659 -0.002446 0.007375 -0.003682
12.80081 8.04729 10.93804 -0.004422 -0.003967 -0.003478
1.32678 8.89149 12.40704 -0.002224 -0.005774 -0.000594
2.12855 8.48977 13.46953 0.002292 -0.000149 0.001580
2.04317 7.21578 0.51142 0.002622 -0.006081 0.002812
1.14044 6.25723 0.06755 -0.007244 -0.004203 -0.004864
2.87817 7.20049 1.73922 0.000148 0.001994 0.002759
3.02092 9.32774 0.76898 0.000672 -0.006765 0.001024
3.64056 9.10818 3.14973 0.001279 0.001321 0.002620
4.58796 10.12048 3.28899 0.002657 0.004612 0.001172
4.68361 10.83248 4.48607 -0.002377 0.001061 0.004660
3.82609 10.50950 5.53587 -0.001493 -0.000849 -0.005991
2.87952 9.48549 5.40277 0.000867 -0.001206 -0.000829
2.78620 8.78585 4.21389 0.000925 0.002411 0.001207
4.48541 12.30051 7.06479 -0.001090 -0.001178 0.005444
5.87373 12.39856 7.10204 0.003008 0.008002 -0.001065
6.45455 0.05098 7.68849 0.001866 0.003420 0.005633
5.64318 1.05455 8.21910 0.008204 0.002509 0.004625
4.25093 0.96362 8.13886 0.008774 0.005102 0.007765
3.67706 13.31781 7.55882 0.000661 0.007052 -0.004269
7.15945 2.06747 9.95665 -0.003003 0.010307 -0.000558
7.29307 3.44507 10.50598 -0.003194 0.010634 0.005450
6.36902 4.26814 9.85448 -0.006431 -0.000591 -0.004146
5.69508 3.46861 8.80962 0.002423 0.000328 0.001404
6.18675 5.60994 10.17362 0.004836 0.005474 -0.000518
7.04724 6.09337 11.15085 0.002865 -0.005312 0.000554
7.99679 5.27979 11.77435 0.001254 -0.002000 0.004614
8.14083 3.92488 11.49839 -0.001849 -0.009596 -0.003466
8.85708 6.13559 12.61998 0.001378 0.003579 0.003252
7.25654 7.49088 11.61217 -0.002001 0.000093 -0.003017
9.30650 8.58885 12.59035 0.011015 0.004976 -0.001383
10.27366 8.53962 0.06171 0.009979 0.003184 0.004148
11.27054 9.50513 0.11032 -0.002464 0.003274 0.003328
11.28152 10.54389 12.72064 -0.000972 -0.005712 -0.006992
10.28140 10.63799 11.75362 -0.012880 -0.003053 -0.004709
9.29602 9.65902 11.68184 0.003428 0.002300 -0.004973
12.62609 11.98050 0.45128 0.002762 0.007488 -0.008067
0.49047 12.10398 0.84289 -0.000093 -0.004769 -0.001774
0.79435 12.49945 2.15122 -0.001388 0.007379 0.014222
13.22413 12.80415 3.02987 0.001194 -0.000109 0.011212
11.89560 12.79014 2.58271 0.000531 -0.000358 0.003947
11.59130 12.36519 1.30582 -0.003664 -0.005880 -0.010418
12.54261 12.32392 5.31809 0.006097 0.004105 -0.011531
12.59783 13.03253 6.60263 -0.004677 -0.009741 0.000820
0.19364 0.46733 6.54669 0.001226 -0.000096 -0.008648
0.68590 0.51980 5.12588 0.002658 -0.004681 0.003603
0.61629 1.14742 7.68528 -0.002350 -0.000143 -0.002233
13.30895 0.95202 8.82921 -0.003495 -0.003200 0.003687
12.13533 0.20412 8.79686 -0.012526 -0.003616 0.009445
11.76716 12.89864 7.70388 -0.003938 0.003488 -0.006244
11.43329 0.32026 10.08783 0.000934 0.005921 -0.001828
0.03812 1.47621 10.24385 0.002597 0.001404 0.006082
11.90205 1.47594 12.25218 -0.005259 -0.003804 -0.007644
10.55145 1.49564 12.64722 -0.000652 -0.002369 -0.001444
10.18566 1.94446 0.37739 -0.001537 0.001493 0.001638
11.15690 2.40674 1.26657 0.002579 -0.005484 -0.001440
12.50338 2.35890 0.89785 0.000579 -0.000469 -0.005859
12.87695 1.88514 13.18154 -0.001289 -0.002080 -0.006428
9.75998 3.40124 3.02939 -0.009888 0.003715 0.006135
8.79740 4.03488 2.23581 -0.009155 0.003522 0.004717
7.73031 4.70863 2.83717 -0.006297 0.004438 -0.001806
7.61318 4.75335 4.22480 0.008258 0.001392 -0.008357
8.57206 4.10380 5.01514 -0.008113 0.006050 0.003758
9.63371 3.42806 4.42684 -0.009313 0.000791 0.002004
5.37890 5.36802 5.40104 -0.000015 -0.002488 -0.007247
5.10203 6.50529 6.35261 0.003606 0.008829 -0.006773
6.21016 7.36084 6.34452 0.007945 0.007963 0.001916
7.15932 6.87311 5.32149 -0.007477 -0.002817 -0.003401
6.35520 8.44088 7.21185 -0.002417 -0.000779 -0.003882
5.28639 8.64583 8.07229 -0.004906 -0.001041 0.001347
4.13523 7.85552 8.03617 -0.005582 0.000690 -0.000618
4.01093 6.75329 7.18666 0.002526 0.004188 0.001744
3.13639 8.46967 8.95837 0.004823 0.006521 0.001883
5.08678 9.74505 9.04631 -0.007315 0.001860 0.000159
3.02857 10.75802 10.03802 -0.000302 -0.011410 -0.005293
1.66415 10.91454 9.76940 0.007037 -0.000344 0.003583
0.99746 12.08291 10.12920 0.002911 -0.005226 -0.000966
1.70488 13.15746 10.67582 -0.004901 0.002159 -0.000563
3.03502 12.95775 11.05862 0.003343 -0.005665 0.001220
3.69015 11.76182 10.76668 0.000100 -0.009020 -0.004250
1.53018 3.58952 10.04309 0.009996 0.001420 0.005422
0.11892 3.05074 10.24139 0.001332 0.004124 -0.017968
12.58067 3.59317 9.27499 -0.004604 -0.007043 0.008009
12.96512 4.29345 8.18223 0.004168 -0.005560 -0.000698
0.89937 4.49192 7.86867 0.003916 0.001402 -0.007265
1.87162 4.12632 8.73456 -0.000764 0.001364 -0.004112
11.08276 5.87256 7.99038 -0.001755 -0.009276 -0.003304
10.86720 6.99221 7.06891 -0.001363 -0.000290 0.006323
11.49977 6.69760 5.85233 -0.009278 -0.001834 0.000923
12.28006 5.44878 6.03682 -0.002867 0.000445 -0.009139
11.36852 7.51737 4.73418 0.002728 -0.006811 0.001661
10.61612 8.66760 4.94888 -0.003959 -0.000889 -0.014008
10.10097 9.00675 6.20181 0.003444 -0.007936 -0.002968
10.18594 8.17671 7.30747 -0.006816 0.003944 -0.001391
9.32624 10.25591 6.07566 -0.001527 -0.007278 -0.012624
10.08267 9.64929 3.96821 -0.008834 0.006298 0.003434
8.61165 11.68720 4.18919 0.003526 -0.006837 -0.000452
7.82536 11.58073 3.03821 0.002802 -0.005604 -0.001156
7.04857 12.65927 2.61441 0.001551 0.001948 -0.000945
7.06130 0.37895 3.35534 0.003274 0.011587 0.007392
7.88888 0.49669 4.47813 0.009633 -0.001819 0.001296
8.66491 12.89941 4.89005 0.004291 -0.006976 0.001294
5.60719 1.73665 1.95894 -0.000103 0.004568 0.002107
4.43009 2.47901 2.08964 -0.001824 -0.001307 0.006571
3.75463 2.87589 0.93881 -0.002383 -0.000237 0.007471
4.23495 2.52736 13.21111 -0.003363 0.000851 0.000839
5.41147 1.78612 13.10472 0.002343 -0.006460 0.006246
6.11809 1.39725 0.70425 -0.001243 -0.008157 0.002465
12.09238 6.84905 11.03636 0.004125 0.000141 -0.000358
3.38256 8.51856 1.88152 -0.007461 -0.000891 0.002577
6.20307 2.16165 8.91148 -0.001833 -0.000855 0.006721
8.44167 7.47492 12.38971 -0.000535 0.006947 -0.001342
13.38895 13.01468 4.43087 0.005417 0.009297 -0.005370
12.26025 1.05862 10.93507 0.002526 -0.000266 0.003265
6.68862 5.62617 4.89003 0.001582 -0.004687 0.001668
3.73406 9.63955 9.49365 -0.003831 -0.001494 0.000083
12.04061 5.02966 7.39018 -0.005860 -0.001266 0.000473
9.29568 10.56362 4.71170 -0.000755 0.004872 0.004571
3.80280 11.12900 6.75969 -0.005474 0.002450 0.008280
12.21193 4.84026 12.20729 0.000052 0.002545 -0.000009
12.55453 8.94711 10.14726 0.006591 -0.006161 0.005522
3.06410 6.28144 2.52240 -0.001769 0.003874 -0.001474
3.34331 10.49452 0.61121 0.000415 0.000959 -0.002057
12.31553 11.48209 12.73072 0.003987 0.005931 -0.002204
7.70087 1.04359 10.33603 -0.003671 0.001921 0.001602
4.86644 3.84698 7.99241 0.003565 0.002874 0.002132
9.76771 5.77464 13.34837 0.002738 -0.001047 -0.001954
6.56648 8.46919 11.36779 0.003216 0.002398 -0.004978
10.90898 2.79373 2.57538 0.014822 -0.006886 0.008582
11.92361 11.29858 5.06738 -0.001630 0.000078 0.007556
1.52996 1.24583 4.63314 -0.002933 -0.008334 -0.000464
10.31801 13.33774 10.33387 0.001038 -0.001583 -0.007728
2.33092 3.63410 10.98377 -0.005760 -0.003244 -0.009052
1.20781 0.97430 10.89370 -0.008348 0.006259 -0.003833
4.68105 4.41873 5.11101 -0.001145 0.001495 0.000803
8.16429 7.42746 4.89739 -0.004160 0.005945 0.002477
2.00333 8.06024 9.18400 0.004144 -0.005246 -0.003011
5.89184 10.59568 9.37648 0.004223 -0.006217 -0.004390
6.25969 1.46654 3.14886 -0.001175 0.004512 0.005564
10.54122 5.67475 9.07693 0.005845 -0.001985 -0.003452
13.01162 4.87264 5.25079 -0.006971 0.002647 0.006431
8.77687 10.87845 6.98139 -0.002524 0.001595 0.000511
10.22311 9.66482 2.76013 0.001584 -0.001164 0.002481
1.37408 9.89275 11.98438 0.001793 0.003425 -0.001351
1.03813 5.27808 0.53612 0.002054 -0.002401 0.006628
5.22789 10.37947 2.44836 0.005544 0.001847 -0.000243
5.40548 11.64129 4.58325 0.002977 0.002586 -0.006973
2.20061 9.27844 6.23051 -0.004474 0.001662 -0.003652
2.03340 8.00630 4.09881 0.001093 0.004963 0.001141
6.51615 11.59399 6.75223 0.005666 -0.002867 0.000149
7.53799 0.10642 7.78307 0.003201 -0.000090 0.001839
3.62927 1.74331 8.57318 -0.004703 -0.002253 0.001556
2.59990 13.17415 7.54793 -0.003090 -0.001831 0.002869
5.45413 6.23688 9.66777 -0.000539 -0.001154 -0.001863
8.89538 3.30855 11.98677 0.001975 0.007558 0.008041
10.26265 7.74349 0.79808 0.001982 -0.000362 0.003365
12.01635 9.46705 0.90273 0.002390 0.002080 -0.001606
10.26269 11.47627 11.06018 0.010651 -0.000138 -0.000448
8.52047 9.74012 10.92137 0.004101 0.002825 -0.006918
1.29318 11.83769 0.15548 0.009633 0.005130 0.004724
1.83192 12.52758 2.48562 0.002230 -0.003480 -0.006751
11.09104 13.08664 3.25515 0.000290 0.001431 0.000807
10.55622 12.30305 0.97298 -0.001663 0.004172 0.002975
1.48899 1.79702 7.66034 0.014207 0.005216 -0.002400
10.89577 12.24171 7.72865 -0.002363 0.001226 0.001502
9.78349 1.12813 11.96905 -0.002293 -0.003221 0.000167
9.13696 1.91293 0.67061 -0.010168 -0.009305 -0.005486
13.26175 2.67088 1.61775 0.001941 -0.001291 -0.002724
0.46475 1.83490 12.93098 0.003362 0.001873 0.006616
8.91539 4.07040 1.15649 0.001031 0.000601 -0.005096
7.00189 5.23410 2.21789 -0.001432 0.002481 -0.002323
8.49150 4.15385 6.10344 0.004365 -0.003102 0.000823
10.39390 2.93400 5.03348 0.006555 -0.004439 -0.002316
7.22895 9.09209 7.22085 -0.003416 -0.000429 -0.000438
3.11836 6.13193 7.17238 -0.006701 -0.001289 -0.001564
1.08804 10.11484 9.31073 -0.000371 0.005742 0.000495
13.39846 12.11085 9.97113 -0.006953 0.001257 -0.002210
3.56617 0.28719 11.57426 0.003181 0.004393 0.008334
4.73103 11.63993 11.05323 0.001205 -0.000193 0.005598
13.29090 3.36050 11.25814 0.000091 0.000773 0.008184
11.52619 3.44548 9.50461 0.005435 0.002826 0.002521
1.15747 4.96497 6.92085 -0.000570 -0.005186 0.002192
2.92351 4.32202 8.52791 0.003302 -0.007271 -0.004194
11.79373 7.25989 3.76373 -0.004217 0.001520 -0.008266
9.74236 8.42926 8.27078 -0.001992 -0.006981 0.007512
7.79737 10.64090 2.48797 -0.000254 -0.007791 -0.003401
6.40129 12.54690 1.74639 -0.004135 0.002957 -0.004162
7.88101 1.43518 5.02842 -0.002159 0.004047 0.000843
9.28713 12.98946 5.77789 0.001190 0.000564 0.003620
4.07778 2.74893 3.08636 0.004652 -0.000453 -0.001513
2.84479 3.47040 1.03603 -0.005566 -0.000734 0.007443
5.79709 1.49209 12.12852 0.000241 -0.006297 -0.006770
7.04922 0.84073 0.60624 0.000318 0.000950 -0.003875
11.31638 6.58901 10.41835 0.002695 -0.001026 0.005412
3.69104 2.83754 12.32163 -0.012013 0.001724 -0.002695
-----------------------------------------------------------------------------------
total drift: -0.001041 -0.004477 0.046590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6462593346 eV
energy without entropy= -1428.6932360186 energy(sigma->0) = -1428.66191823
d Force = 0.3393117E-03[ 0.238E-03, 0.441E-03] d Energy = 0.3449270E-03-0.562E-05
d Force =-0.8976262E-01[-0.900E-01,-0.895E-01] d Ewald =-0.8976358E-01 0.957E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000345 1 .order -0.000339 -0.000441 -0.000238
(g-gl).g = 0.995E-03 g.g = 0.163E-02 gl.gl = 0.214E-02
g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho = 0.250E-03
gamma = 0.46493
trial = 0.25260
opt step = 0.54775 (harmonic = 0.54775) maximal distance =0.00163193
next E = -1428.646393 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
volume of typ 1: 8.6 %
volume of typ 2: 0.7 %
volume of typ 3: 1.7 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.697 1.454 0.093 2.244
2 0.700 1.506 0.037 2.244
3 0.699 1.497 0.037 2.233
4 0.696 1.442 0.092 2.230
5 0.698 1.491 0.033 2.222
6 0.699 1.507 0.038 2.244
7 0.699 1.507 0.037 2.243
8 0.696 1.490 0.033 2.219
9 0.698 1.443 0.091 2.231
10 0.698 1.441 0.090 2.230
11 0.682 1.489 0.047 2.218
12 0.696 1.494 0.033 2.223
13 0.692 1.509 0.032 2.233
14 0.689 1.455 0.057 2.200
15 0.695 1.510 0.032 2.238
16 0.696 1.499 0.033 2.228
17 0.688 1.459 0.055 2.202
18 0.696 1.504 0.032 2.232
19 0.695 1.494 0.032 2.222
20 0.683 1.489 0.047 2.219
21 0.697 1.502 0.033 2.232
22 0.699 1.513 0.033 2.246
23 0.698 1.444 0.091 2.233
24 0.700 1.505 0.038 2.242
25 0.700 1.511 0.038 2.249
26 0.698 1.451 0.092 2.241
27 0.696 1.492 0.033 2.221
28 0.700 1.508 0.038 2.246
29 0.701 1.511 0.038 2.250
30 0.697 1.491 0.033 2.221
31 0.698 1.448 0.091 2.236
32 0.696 1.444 0.091 2.231
33 0.682 1.481 0.046 2.209
34 0.697 1.502 0.033 2.231
35 0.697 1.509 0.033 2.238
36 0.689 1.453 0.054 2.197
37 0.698 1.507 0.032 2.237
38 0.694 1.496 0.032 2.223
39 0.689 1.451 0.055 2.195
40 0.694 1.500 0.031 2.225
41 0.694 1.488 0.032 2.215
42 0.682 1.485 0.046 2.212
43 0.699 1.500 0.033 2.232
44 0.698 1.512 0.033 2.243
45 0.700 1.454 0.092 2.246
46 0.701 1.519 0.039 2.259
47 0.698 1.498 0.037 2.233
48 0.695 1.434 0.090 2.219
49 0.695 1.492 0.033 2.220
50 0.698 1.494 0.037 2.229
51 0.703 1.518 0.039 2.260
52 0.697 1.496 0.033 2.225
53 0.696 1.458 0.092 2.246
54 0.657 1.365 0.059 2.080
55 0.680 1.471 0.045 2.196
56 0.695 1.496 0.032 2.223
57 0.693 1.506 0.032 2.232
58 0.686 1.451 0.054 2.191
59 0.695 1.501 0.032 2.228
60 0.694 1.494 0.032 2.220
61 0.686 1.446 0.055 2.188
62 0.693 1.504 0.031 2.229
63 0.697 1.487 0.033 2.217
64 0.680 1.482 0.046 2.208
65 0.696 1.492 0.033 2.221
66 0.694 1.504 0.032 2.230
67 0.695 1.431 0.090 2.217
68 0.697 1.492 0.036 2.226
69 0.700 1.509 0.038 2.246
70 0.700 1.452 0.092 2.244
71 0.696 1.494 0.033 2.223
72 0.702 1.511 0.038 2.251
73 0.698 1.504 0.037 2.239
74 0.695 1.483 0.032 2.210
75 0.695 1.436 0.089 2.220
76 0.697 1.443 0.091 2.231
77 0.681 1.478 0.045 2.204
78 0.696 1.502 0.033 2.231
79 0.694 1.510 0.033 2.236
80 0.685 1.445 0.053 2.183
81 0.695 1.502 0.032 2.228
82 0.695 1.491 0.032 2.217
83 0.703 1.434 0.076 2.214
84 0.674 1.492 0.031 2.197
85 0.696 1.477 0.031 2.204
86 0.683 1.483 0.047 2.213
87 0.703 1.480 0.033 2.216
88 0.704 1.502 0.031 2.238
89 0.699 1.443 0.090 2.233
90 0.700 1.518 0.038 2.257
91 0.698 1.505 0.037 2.240
92 0.698 1.435 0.090 2.223
93 0.695 1.487 0.033 2.214
94 0.701 1.501 0.037 2.240
95 0.703 1.513 0.038 2.254
96 0.697 1.496 0.033 2.226
97 0.698 1.450 0.091 2.239
98 0.699 1.442 0.092 2.232
99 0.682 1.492 0.047 2.220
100 0.695 1.493 0.033 2.221
101 0.692 1.506 0.032 2.229
102 0.687 1.454 0.057 2.198
103 0.697 1.510 0.032 2.240
104 0.696 1.501 0.033 2.230
105 0.688 1.452 0.055 2.195
106 0.697 1.501 0.032 2.230
107 0.696 1.487 0.033 2.216
108 0.696 1.499 0.033 2.227
109 0.696 1.492 0.033 2.221
110 0.693 1.508 0.032 2.233
111 0.973 2.267 0.027 3.267
112 0.967 2.230 0.032 3.228
113 0.967 2.236 0.032 3.235
114 0.965 2.226 0.031 3.223
115 0.966 2.232 0.032 3.229
116 0.960 2.217 0.030 3.207
117 0.965 2.232 0.032 3.228
118 0.964 2.219 0.031 3.213
119 0.966 2.227 0.031 3.225
120 0.966 2.243 0.033 3.241
121 1.244 2.932 0.022 4.198
122 1.277 2.879 0.023 4.180
123 1.276 2.877 0.023 4.177
124 1.279 2.871 0.024 4.173
125 1.278 2.875 0.024 4.177
126 1.248 2.912 0.021 4.181
127 1.281 2.869 0.025 4.175
128 1.278 2.883 0.024 4.184
129 1.280 2.876 0.024 4.181
130 1.279 2.874 0.024 4.176
131 1.244 2.923 0.021 4.189
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.173
134 1.277 2.884 0.023 4.184
135 1.278 2.868 0.022 4.167
136 1.250 2.903 0.019 4.173
137 1.281 2.870 0.025 4.176
138 1.276 2.886 0.023 4.185
139 1.276 2.879 0.023 4.178
140 1.281 2.875 0.024 4.180
141 1.247 2.926 0.022 4.196
142 1.273 2.889 0.023 4.185
143 1.281 2.869 0.024 4.174
144 1.276 2.879 0.023 4.178
145 1.280 2.880 0.024 4.184
146 0.162 0.002 0.000 0.164
147 0.162 0.002 0.000 0.164
148 0.165 0.002 0.000 0.167
149 0.164 0.002 0.000 0.166
150 0.164 0.002 0.000 0.166
151 0.165 0.002 0.000 0.167
152 0.164 0.002 0.000 0.166
153 0.164 0.002 0.000 0.166
154 0.166 0.002 0.000 0.168
155 0.165 0.002 0.000 0.167
156 0.163 0.002 0.000 0.165
157 0.161 0.002 0.000 0.164
158 0.165 0.002 0.000 0.167
159 0.165 0.002 0.000 0.167
160 0.162 0.002 0.000 0.164
161 0.164 0.002 0.000 0.166
162 0.163 0.002 0.000 0.165
163 0.163 0.002 0.000 0.166
164 0.165 0.002 0.000 0.168
165 0.164 0.002 0.000 0.166
166 0.163 0.002 0.000 0.166
167 0.161 0.002 0.000 0.163
168 0.162 0.002 0.000 0.165
169 0.165 0.002 0.000 0.167
170 0.163 0.002 0.000 0.166
171 0.164 0.002 0.000 0.166
172 0.164 0.002 0.000 0.167
173 0.164 0.002 0.000 0.167
174 0.165 0.002 0.000 0.167
175 0.164 0.002 0.000 0.166
176 0.162 0.002 0.000 0.164
177 0.164 0.002 0.000 0.166
178 0.163 0.002 0.000 0.166
179 0.167 0.002 0.000 0.169
180 0.163 0.002 0.000 0.166
181 0.164 0.002 0.000 0.166
182 0.159 0.002 0.000 0.161
183 0.163 0.002 0.000 0.166
184 0.164 0.002 0.000 0.166
185 0.161 0.002 0.000 0.164
186 0.162 0.002 0.000 0.164
187 0.162 0.002 0.000 0.164
188 0.164 0.002 0.000 0.166
189 0.164 0.002 0.000 0.166
190 0.164 0.002 0.000 0.167
191 0.165 0.002 0.000 0.168
192 0.162 0.002 0.000 0.164
193 0.166 0.002 0.000 0.168
194 0.166 0.002 0.000 0.169
195 0.165 0.002 0.000 0.168
196 0.152 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.35 257.77 6.08 390.20
total amount of memory used by VASP MPI-rank0 226980. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25583. kBytes
fftplans : 24743. kBytes
grid : 63739. kBytes
one-center: 605. kBytes
wavefun : 82310. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 12105.805
User time (sec): 9067.144
System time (sec): 3038.661
Elapsed time (sec): 12156.014
Maximum memory used (kb): 602232.
Average memory used (kb): N/A
Minor page faults: 2165579
Major page faults: 0
Voluntary context switches: 224706