Stage_1/0.005_+e2 OUTCAR.out output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
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 19:38:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
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
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_pyromel
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 1.23 111 1.39 2 1.49
2 0.022 0.497 0.925- 8 1.39 3 1.41 1 1.49
3 0.029 0.591 0.882- 5 1.39 2 1.41 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 6 1.39 3 1.39
6 0.157 0.630 0.993- 5 1.39 7 1.41 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.41 9 1.49
8 0.084 0.464 0.001- 147 1.09 2 1.39 7 1.39
9 0.215 0.532 0.124- 124 1.23 112 1.43 7 1.49
10 0.224 0.692 0.055- 125 1.23 112 1.42 6 1.48
11 0.272 0.673 0.231- 12 1.40 16 1.40 112 1.42
12 0.341 0.749 0.241- 148 1.09 11 1.40 13 1.40
13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.40
14 0.284 0.777 0.408- 121 1.37 13 1.39 15 1.40
15 0.215 0.700 0.398- 150 1.09 16 1.38 14 1.40
16 0.209 0.648 0.310- 151 1.09 15 1.38 11 1.40
17 0.331 0.911 0.521- 18 1.39 22 1.39 121 1.40
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- 21 1.40 19 1.40 113 1.43
21 0.314 0.070 0.599- 154 1.09 22 1.39 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.39 17 1.39
23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.50
24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.50
25 0.471 0.315 0.728- 27 1.40 24 1.40 26 1.48
26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.48
27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.40
28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49
29 0.593 0.390 0.869- 30 1.40 28 1.40 31 1.48
30 0.606 0.290 0.846- 157 1.09 24 1.39 29 1.40
31 0.656 0.453 0.933- 129 1.22 114 1.43 29 1.48
32 0.534 0.553 0.862- 130 1.23 114 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- 37 1.39 35 1.40 126 1.40
37 0.756 0.790 0.870- 160 1.09 38 1.39 36 1.39
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 44 1.40 40 1.40
40 0.033 0.899 0.059- 162 1.09 39 1.40 41 1.40
41 0.057 0.928 0.156- 163 1.09 42 1.40 40 1.40
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 1.38 42 1.40
44 0.858 0.917 0.096- 165 1.09 43 1.38 39 1.40
45 0.932 0.914 0.393- 132 1.23 115 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 1.39 46 1.40 48 1.51
48 0.050 0.040 0.377- 133 1.22 115 1.43 47 1.51
49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.40
50 0.989 0.072 0.652- 51 1.39 49 1.40 54 1.52
51 0.902 0.015 0.651- 52 1.39 50 1.39 53 1.47
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 1.47
54 0.004 0.111 0.757- 136 1.43 116 1.49 50 1.52 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 1.39 55 1.41
57 0.758 0.143 0.031- 169 1.09 56 1.39 58 1.40
58 0.830 0.178 0.097- 131 1.39 57 1.40 59 1.40
59 0.930 0.175 0.069- 170 1.09 60 1.39 58 1.40
60 0.958 0.141 0.976- 171 1.09 59 1.39 55 1.41
61 0.727 0.251 0.227- 131 1.38 62 1.40 66 1.40
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 64 1.39 62 1.40
64 0.567 0.353 0.315- 63 1.39 65 1.40 117 1.44
65 0.638 0.304 0.374- 174 1.09 66 1.39 64 1.40
66 0.716 0.253 0.331- 175 1.09 65 1.39 61 1.40
67 0.402 0.399 0.401- 137 1.22 117 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 1.41 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 1.40 77 1.40
79 0.076 0.899 0.750- 179 1.08 78 1.40 80 1.40
80 0.129 0.979 0.790- 81 1.40 79 1.40 136 1.40
81 0.227 0.965 0.818- 180 1.09 80 1.40 82 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 1.10 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 1.35 86 1.45
88 0.138 0.311 0.650- 185 1.09 87 1.35 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 1.40 89 1.47
91 0.855 0.498 0.431- 93 1.40 90 1.40 92 1.49
92 0.913 0.406 0.445- 143 1.22 119 1.44 91 1.49
93 0.846 0.560 0.348- 186 1.09 91 1.40 94 1.40
94 0.789 0.645 0.364- 93 1.40 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 95 1.39 90 1.39
97 0.693 0.762 0.448- 144 1.23 120 1.40 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- 100 1.40 104 1.41 120 1.42
100 0.581 0.860 0.223- 188 1.09 99 1.40 101 1.40
101 0.522 0.939 0.192- 189 1.09 100 1.40 102 1.41
102 0.522 0.027 0.248- 141 1.37 103 1.40 101 1.41
103 0.584 0.037 0.330- 190 1.09 104 1.39 102 1.40
104 0.643 0.958 0.360- 191 1.09 103 1.39 99 1.41
105 0.414 0.128 0.144- 141 1.38 110 1.40 106 1.40
106 0.326 0.182 0.152- 192 1.09 107 1.39 105 1.40
107 0.279 0.213 0.066- 193 1.09 106 1.39 108 1.40
108 0.318 0.189 0.972- 197 1.09 109 1.40 107 1.40
109 0.406 0.135 0.966- 194 1.09 110 1.39 108 1.40
110 0.455 0.105 0.052- 195 1.09 109 1.39 105 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- 11 1.42 10 1.42 9 1.43
113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.43
114 0.624 0.552 0.918- 32 1.42 31 1.43 33 1.43
115 0.994 0.966 0.326- 45 1.41 48 1.43 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 1.41 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 1.40 98 1.42 99 1.42
121 0.281 0.824 0.499- 14 1.37 17 1.40
122 0.904 0.362 0.899- 1 1.23
123 0.930 0.667 0.748- 4 1.23
124 0.230 0.463 0.181- 9 1.23
125 0.247 0.779 0.045- 10 1.23
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 1.22
129 0.725 0.426 0.986- 31 1.22
130 0.481 0.625 0.846- 32 1.23
131 0.812 0.206 0.194- 61 1.38 58 1.39
132 0.887 0.838 0.375- 45 1.23
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 1.22
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 1.38
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 1.09
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 1.10
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 1.09
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, 0.0000000000, 13.4707392100)
A3 = ( 0.0000000000, 13.5380929100, 0.0000000000)
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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
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 0.073865648 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074234976 0.000000000 0.000000000 1.000000000
Length of vectors
0.074234976 0.073865648 0.074234976
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= 445
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, 8.60, 8.64 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.19, 17.28 a.u.
SYSTEM = MT amorphous(poly(oxydiphenylene_pyromel
POSCAR = MT amorphous(poly(oxydiphenylene_pyromel
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 22.08 21.97*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 = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 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 99
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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
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 6.02167793 11.86718902
0.29685293 6.72269054 12.46502648
0.38449342 8.00349823 11.88703788
12.77468524 8.12041686 10.85657604
1.30759630 8.95089330 12.32485967
2.11928903 8.53214858 13.37293733
2.04546924 7.24161972 0.46093556
1.13761794 6.28513260 0.01318206
2.89767374 7.20833131 1.67678158
3.01492494 9.36480560 0.74383523
3.65981085 9.11159019 3.11001058
4.59311701 10.14143441 3.25145684
4.67749152 10.85684992 4.44917919
3.82322546 10.52035250 5.49790480
2.89482737 9.47492214 5.36421660
2.81315846 8.77129411 4.17481405
4.46542814 12.33137012 7.01650245
5.85352585 12.43396233 7.04730936
6.43538028 0.03141785 7.61993970
5.62536951 1.04401792 8.14626614
4.23256162 0.94838389 8.07082905
3.65800510 13.35881268 7.50210590
7.18153504 2.07245174 9.84169957
7.29914617 3.44852510 10.41421946
6.33814094 4.26610177 9.80580396
5.65280981 3.46594132 8.76532904
6.13258393 5.60288975 10.15986334
7.00671569 6.08799211 11.12542519
7.98763687 5.27797336 11.70885071
8.15870852 3.92729746 11.39772203
8.84091552 6.13586105 12.56283887
7.19903326 7.48750194 11.61068324
9.26140814 8.60610772 12.55476585
10.26621362 8.54612300 0.05636966
11.25680692 9.52350427 0.08510746
11.22548813 10.58361979 12.64710386
10.18868695 10.68912324 11.72044134
9.20802657 9.69911012 11.66817339
12.58082379 12.03276934 0.42459272
0.44958781 12.16590525 0.79951316
0.76811421 12.56529077 2.10376050
13.20824354 12.86532442 2.99612288
11.87398190 12.83982759 2.56659085
11.55496759 12.40971371 1.29434110
12.55744235 12.37976989 5.29059915
12.61066067 13.09759911 6.57084891
0.19311652 0.48494085 6.50555179
0.67483783 0.53834971 5.08031754
0.61227419 1.17929312 7.63951996
13.31585144 0.97171070 8.78926385
12.15272140 0.20322451 8.76505343
11.78704674 12.95497855 7.67608831
11.45874287 0.30870047 10.06024575
0.04728229 1.50068135 10.20317595
11.92442120 1.48157626 12.21789069
10.57499327 1.49446222 12.61600747
10.21070569 1.94054171 0.41533872
11.18267650 2.40729833 1.30266251
12.52741689 2.37516336 0.92721186
12.89972441 1.90370862 13.14163221
9.78822518 3.40185415 3.06364092
8.84048297 4.04941823 2.26116447
7.77335162 4.73407425 2.85309246
7.64395628 4.77624297 4.23975675
8.58806974 4.11216634 5.03888168
9.64904658 3.42369963 4.45946545
5.40973005 5.40501157 5.40599206
5.13503919 6.55160762 6.35426475
6.24481095 7.40937361 6.34454345
7.18741353 6.91851688 5.31521221
6.39233279 8.49428253 7.21232322
5.32319928 8.70302787 8.07213801
4.16913950 7.91410269 8.03306249
4.04282411 6.80558807 7.18530401
3.16714577 8.54202665 8.94244866
5.12582224 9.80780395 9.04770968
3.06287215 10.84394527 10.01709883
1.69902392 10.99879073 9.74562747
1.02967596 12.17377440 10.09716594
1.73322788 13.25913793 10.63735754
3.06319989 13.06157099 11.02450928
3.72087964 11.85871915 10.74122071
1.49179452 3.66457005 10.05645777
0.09225988 3.08326492 10.20732210
12.56743428 3.61218047 9.21884236
12.96617691 4.32937719 8.14055791
0.90449615 4.55504068 7.86402896
1.85986751 4.20961151 8.75776334
11.07764137 5.90109062 7.92908051
10.87064582 7.03229738 7.01359021
11.51626211 6.74515687 5.80154577
12.30418909 5.49498912 5.98958099
11.39230599 7.57498700 4.68680802
10.63389462 8.72737708 4.90187416
10.11100982 9.06131851 6.15366133
10.18844192 8.22116274 7.25524059
9.33510683 10.31571623 6.02884550
10.10095850 9.71558435 3.92302882
8.61652978 11.75427168 4.14608433
7.82207825 11.64122062 3.00083185
7.02691830 12.71695302 2.59011979
7.02994086 0.37113193 3.33833408
7.86964464 0.49786743 4.45039587
8.66391849 12.97084140 4.84966858
5.58261541 1.73832484 1.94374186
4.39382833 2.46941178 2.04886347
3.75254759 2.88270890 0.88328593
4.27862872 2.56282502 13.09826896
5.46324647 1.82722855 13.01780379
6.13492636 1.42168902 0.70034548
12.06147627 6.91920976 10.95117983
3.39801916 8.53332490 1.83582642
6.18641381 2.15980168 8.83306544
8.40241440 7.47973582 12.36163681
13.38888359 13.08057198 4.39476926
12.28272993 1.05862079 10.90322871
6.71999410 5.65984031 4.89651887
3.76799355 9.71524874 9.48125734
12.04685702 5.06201532 7.33593948
9.31070095 10.63058263 4.66618391
3.78386477 11.15108209 6.71818148
12.17561277 4.89434455 12.11307257
12.53088425 9.03174726 10.07298866
3.09913349 6.27159938 2.44023343
3.32302701 10.54383066 0.60504283
12.25522672 11.53277061 12.64034815
7.76501148 1.05266633 10.18172676
4.79669611 3.84425452 7.97629895
9.75992814 5.77257391 13.28003126
6.48500864 8.46159440 11.40159635
10.93588030 2.78349946 2.61571083
11.94757579 11.34136175 5.04961611
1.50288781 1.27907848 4.57719365
10.35003853 13.38026555 10.31122704
2.25370680 3.73844160 11.02690720
1.23347504 1.01708835 10.84063490
4.71059721 4.45114760 5.11842694
8.18199552 7.47998478 4.87355018
2.02789451 8.14003152 9.15334183
5.93928610 10.65082952 9.38857031
6.20105422 1.44802887 3.14706023
10.52359634 5.69381876 9.00764892
13.05650334 4.93027452 5.21323629
8.77913830 10.93667444 6.93374443
10.24216606 9.73434003 2.71521877
1.34974274 9.96376779 11.91771506
1.04211053 5.29362312 0.46651999
5.22888808 10.41402134 2.41143582
5.38473604 11.68292878 4.54437273
2.21678485 9.25622752 6.18982393
2.07313424 7.97598274 4.05897283
6.49694722 11.62413149 6.70104737
7.51922465 0.08857595 7.70619810
3.60865882 1.73460024 8.49652866
2.58066562 13.21496083 7.49494754
5.36955425 6.22413537 9.68913846
8.93786281 3.31615978 11.85770790
10.28897997 7.73229855 0.77761728
12.03259770 9.47840279 0.84809915
10.14413599 11.54289440 11.04183817
8.40450182 9.78946240 10.93819700
1.24668768 11.90589196 0.10271156
1.81023633 12.59889827 2.42270059
11.07642362 13.13288764 3.24959680
10.51539185 12.33919027 0.97741003
1.47576205 1.84509829 7.60854871
10.92412802 12.28359582 7.70729597
9.80840960 1.12074601 11.93892474
9.16330169 1.90123724 0.71200131
13.28605214 2.69555641 1.64338533
0.48647258 1.86634402 12.88591421
8.97141384 4.08793681 1.18318190
7.05622079 5.27195229 2.22872383
8.49854213 4.16030997 6.12658918
10.39785143 2.91653545 5.07191800
7.26621197 9.14849598 7.22053188
3.14809734 6.18436316 7.16738106
1.12422762 10.19376117 9.28799386
13.43120731 12.19623126 9.93700357
3.59162587 0.32964200 11.54011610
4.76069165 11.73990614 11.03310819
13.22925169 3.38357556 11.21656875
11.51042457 3.44407811 9.42174766
1.17891882 5.03554361 6.92319104
2.91257211 4.42683616 8.57956041
11.82789379 7.32486856 3.71887586
9.73711787 8.46765378 8.21665883
7.80178067 10.69801709 2.44746466
6.37133675 12.60170255 1.72803882
7.85469280 1.43834683 5.00455783
9.29478136 13.06612115 5.73100395
4.00477479 2.71726204 3.03765492
2.83211152 3.46624985 0.96009191
5.88195921 1.54889511 12.04994788
7.07144246 0.86820277 0.62324113
11.27683198 6.66594995 10.34205590
3.76067651 2.89110794 12.19886084
--------------------------------------------------------------------------------------------------------
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= 22 IZMAX= 21
IXMIN= -21 IYMIN= -22 IZMIN= -21
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 691458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25578. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 327014. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 45 NGZ = 43
(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 2553
Maximum index for augmentation-charges 1776 (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 : 890
total energy-change (2. order) : 0.3952541E+04 (-0.2894472E+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 = -6724.88599585
-Hartree energ DENC = -20329.79315823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.80456609
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = -0.05539183
eigenvalues EBANDS = -2509.58378719
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3952.54117430 eV
energy without entropy = 3952.59656613 energy(sigma->0) = 3952.55963824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.5004573E+04 (-0.4824030E+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 = -6724.88599585
-Hartree energ DENC = -20329.79315823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.80456609
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03150624
eigenvalues EBANDS = -7514.24397966
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1052.03212010 eV
energy without entropy = -1052.06362635 energy(sigma->0) = -1052.04262219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.4735951E+03 (-0.4686829E+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 = -6724.88599585
-Hartree energ DENC = -20329.79315823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.80456609
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06346240
eigenvalues EBANDS = -7987.87106484
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1525.62724913 eV
energy without entropy = -1525.69071153 energy(sigma->0) = -1525.64840326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.1205987E+02 (-0.1201130E+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 = -6724.88599585
-Hartree energ DENC = -20329.79315823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.80456609
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06450032
eigenvalues EBANDS = -7999.93197170
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1537.68711806 eV
energy without entropy = -1537.75161838 energy(sigma->0) = -1537.70861817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) :-0.3966622E+00 (-0.3960613E+00)
number of electron 692.0000057 magnetization
augmentation part 32.9809878 magnetization
Broyden mixing:
rms(total) = 0.62456E+01 rms(broyden)= 0.62393E+01
rms(prec ) = 0.72177E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -20329.79315823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2456.80456609
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06453318
eigenvalues EBANDS = -8000.32866672
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1538.08378022 eV
energy without entropy = -1538.14831340 energy(sigma->0) = -1538.10529128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.8982023E+02 (-0.1742493E+02)
number of electron 692.0000062 magnetization
augmentation part 29.7716876 magnetization
Broyden mixing:
rms(total) = 0.34014E+01 rms(broyden)= 0.33999E+01
rms(prec ) = 0.37707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
1.3775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -21273.97857634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2513.69488801
PAW double counting = 36146.64485660 -36280.94714126
entropy T*S EENTRO = 0.05598801
eigenvalues EBANDS = -7008.87540258
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.26355080 eV
energy without entropy = -1448.31953882 energy(sigma->0) = -1448.28221347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1777535E+02 (-0.4796033E+01)
number of electron 692.0000058 magnetization
augmentation part 29.9095497 magnetization
Broyden mixing:
rms(total) = 0.15939E+01 rms(broyden)= 0.15936E+01
rms(prec ) = 0.17132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5385
0.9690 2.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -21800.22898404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2543.65061518
PAW double counting = 50260.85872711 -50398.56347128
entropy T*S EENTRO = 0.05342552
eigenvalues EBANDS = -6491.40035245
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.48820320 eV
energy without entropy = -1430.54162872 energy(sigma->0) = -1430.50601171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1850278E+01 (-0.1066569E+01)
number of electron 692.0000055 magnetization
augmentation part 29.5498472 magnetization
Broyden mixing:
rms(total) = 0.57983E+00 rms(broyden)= 0.57956E+00
rms(prec ) = 0.62571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
2.3662 0.9561 1.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22079.59853023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2561.69223891
PAW double counting = 61156.01076572 -61296.00161342
entropy T*S EENTRO = 0.05134466
eigenvalues EBANDS = -6225.93396735
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.63792494 eV
energy without entropy = -1428.68926961 energy(sigma->0) = -1428.65503983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.5039874E-01 (-0.1303963E+00)
number of electron 692.0000056 magnetization
augmentation part 29.3410882 magnetization
Broyden mixing:
rms(total) = 0.19832E+00 rms(broyden)= 0.19805E+00
rms(prec ) = 0.23329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.3631 0.9276 0.9276 1.6926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22122.85884401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.09429230
PAW double counting = 64872.56990337 -65011.95440579
entropy T*S EENTRO = 0.05580083
eigenvalues EBANDS = -6186.63610965
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.58752620 eV
energy without entropy = -1428.64332703 energy(sigma->0) = -1428.60612648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.2417449E-02 (-0.3424256E-01)
number of electron 692.0000056 magnetization
augmentation part 29.4357633 magnetization
Broyden mixing:
rms(total) = 0.69912E-01 rms(broyden)= 0.69790E-01
rms(prec ) = 0.97255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
2.3098 1.7536 0.9270 0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22118.71499253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.69474875
PAW double counting = 65417.08911588 -65555.84903032
entropy T*S EENTRO = 0.05171829
eigenvalues EBANDS = -6190.99850557
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.58510875 eV
energy without entropy = -1428.63682704 energy(sigma->0) = -1428.60234818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.6722200E-02 (-0.8025169E-02)
number of electron 692.0000056 magnetization
augmentation part 29.4579353 magnetization
Broyden mixing:
rms(total) = 0.39842E-01 rms(broyden)= 0.39767E-01
rms(prec ) = 0.62830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.2660 1.8387 1.1953 0.9055 0.9055 0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22122.45825594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2564.75665375
PAW double counting = 65419.69437447 -65558.37611669
entropy T*S EENTRO = 0.05342162
eigenvalues EBANDS = -6187.40374491
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.59183095 eV
energy without entropy = -1428.64525257 energy(sigma->0) = -1428.60963816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.8985884E-03 (-0.1105822E-02)
number of electron 692.0000056 magnetization
augmentation part 29.4472849 magnetization
Broyden mixing:
rms(total) = 0.23143E-01 rms(broyden)= 0.23121E-01
rms(prec ) = 0.40160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
2.2855 2.2855 1.2473 1.2473 0.9564 0.9564 0.6582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22128.39718558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.00015927
PAW double counting = 65401.08707625 -65539.75687544
entropy T*S EENTRO = 0.05173051
eigenvalues EBANDS = -6181.71947130
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.59272954 eV
energy without entropy = -1428.64446005 energy(sigma->0) = -1428.60997304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.8832304E-03 (-0.6444900E-03)
number of electron 692.0000056 magnetization
augmentation part 29.4439407 magnetization
Broyden mixing:
rms(total) = 0.11243E-01 rms(broyden)= 0.11231E-01
rms(prec ) = 0.20685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
2.5272 2.5272 1.5320 0.9734 0.9734 1.0790 1.0790 0.6410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22135.48889992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.25722703
PAW double counting = 65391.02328285 -65529.64397719
entropy T*S EENTRO = 0.05170923
eigenvalues EBANDS = -6174.93302507
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.59184631 eV
energy without entropy = -1428.64355554 energy(sigma->0) = -1428.60908272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.1635652E-02 (-0.3275279E-03)
number of electron 692.0000056 magnetization
augmentation part 29.4428926 magnetization
Broyden mixing:
rms(total) = 0.67922E-02 rms(broyden)= 0.67839E-02
rms(prec ) = 0.10780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
2.9330 2.5533 1.6091 1.1782 1.1782 0.9839 0.9839 0.9643 0.6408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22139.59275081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.40128423
PAW double counting = 65361.86281633 -65500.47862384
entropy T*S EENTRO = 0.05112345
eigenvalues EBANDS = -6170.97589677
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.59021066 eV
energy without entropy = -1428.64133411 energy(sigma->0) = -1428.60725181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.5354108E-03 (-0.1392141E-03)
number of electron 692.0000056 magnetization
augmentation part 29.4432578 magnetization
Broyden mixing:
rms(total) = 0.41874E-02 rms(broyden)= 0.41809E-02
rms(prec ) = 0.64213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
3.4074 2.4284 1.7758 1.3567 1.0222 1.0222 1.0557 0.9612 0.9612 0.6431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22140.61901269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.42658917
PAW double counting = 65339.05015549 -65477.66722371
entropy T*S EENTRO = 0.05069719
eigenvalues EBANDS = -6169.97271744
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.58967525 eV
energy without entropy = -1428.64037243 energy(sigma->0) = -1428.60657431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1836844E-03 (-0.2277995E-04)
number of electron 692.0000056 magnetization
augmentation part 29.4422300 magnetization
Broyden mixing:
rms(total) = 0.24714E-02 rms(broyden)= 0.24691E-02
rms(prec ) = 0.40842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
3.7390 2.3554 2.1160 1.4442 1.0784 1.0784 1.0156 1.0156 0.9503 0.9503
0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22141.19531965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.44449827
PAW double counting = 65337.45776777 -65476.07634267
entropy T*S EENTRO = 0.05047804
eigenvalues EBANDS = -6169.41241008
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.58949156 eV
energy without entropy = -1428.63996961 energy(sigma->0) = -1428.60631758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.8039950E-04 (-0.3976930E-05)
number of electron 692.0000056 magnetization
augmentation part 29.4421579 magnetization
Broyden mixing:
rms(total) = 0.12998E-02 rms(broyden)= 0.12984E-02
rms(prec ) = 0.25503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
4.0836 2.4952 2.4952 1.5135 1.5135 0.9732 0.9732 0.6444 0.9428 0.9428
1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22141.23575570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.43788987
PAW double counting = 65336.00464828 -65474.62380898
entropy T*S EENTRO = 0.05010422
eigenvalues EBANDS = -6169.36432561
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.58941116 eV
energy without entropy = -1428.63951538 energy(sigma->0) = -1428.60611257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.4067716E-04 (-0.2606001E-05)
number of electron 692.0000056 magnetization
augmentation part 29.4422340 magnetization
Broyden mixing:
rms(total) = 0.78386E-03 rms(broyden)= 0.78239E-03
rms(prec ) = 0.16820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
4.5614 2.8170 2.4348 1.7659 1.4300 1.1258 1.1258 0.9669 0.9669 0.6447
0.9556 0.9556 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22141.15850781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.42749912
PAW double counting = 65336.68930027 -65475.30813940
entropy T*S EENTRO = 0.04972416
eigenvalues EBANDS = -6169.43108358
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.58937049 eV
energy without entropy = -1428.63909464 energy(sigma->0) = -1428.60594521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) : 0.1920892E-04 (-0.4237605E-05)
number of electron 692.0000056 magnetization
augmentation part 29.4425121 magnetization
Broyden mixing:
rms(total) = 0.62719E-03 rms(broyden)= 0.62559E-03
rms(prec ) = 0.12511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
4.6895 2.9628 2.4567 1.7990 1.3983 1.1759 1.1759 0.9697 0.9697 0.6446
0.9556 0.9556 0.9134 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22141.03788897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.41899860
PAW double counting = 65337.48867970 -65476.10688309
entropy T*S EENTRO = 0.04934212
eigenvalues EBANDS = -6169.54343639
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.58935128 eV
energy without entropy = -1428.63869340 energy(sigma->0) = -1428.60579865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.8852032E-05 (-0.2422837E-05)
number of electron 692.0000056 magnetization
augmentation part 29.4425121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 895.81438312
Ewald energy TEWEN = -6724.88599585
-Hartree energ DENC = -22141.04795734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.41988923
PAW double counting = 65339.22633509 -65477.84497011
entropy T*S EENTRO = 0.04909440
eigenvalues EBANDS = -6169.53357045
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.58934243 eV
energy without entropy = -1428.63843683 energy(sigma->0) = -1428.60570723
--------------------------------------------------------------------------------------------------------
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 -57.1641 2 -55.2565 3 -55.2775 4 -57.1886 5 -55.1170
6 -55.3226 7 -55.3396 8 -55.2244 9 -57.2530 10 -57.2669
11 -55.3471 12 -54.4332 13 -54.3166 14 -55.8629 15 -54.3692
16 -54.4875 17 -55.6923 18 -54.2801 19 -54.3796 20 -55.4269
21 -54.4348 22 -54.2705 23 -57.4382 24 -55.5591 25 -55.5575
26 -57.4908 27 -55.4581 28 -55.5646 29 -55.5327 30 -55.3793
31 -57.4246 32 -57.4619 33 -55.3468 34 -54.1511 35 -54.1003
36 -55.4529 37 -53.9111 38 -54.1691 39 -55.5856 40 -54.1533
41 -54.3197 42 -55.2669 43 -54.2811 44 -54.1405 45 -57.3218
46 -55.3554 47 -55.4350 48 -57.3181 49 -55.3020 50 -55.5016
51 -55.2757 52 -55.2214 53 -56.9599 54 -57.5143 55 -55.3885
56 -54.2225 57 -54.3091 58 -55.7152 59 -54.1951 60 -54.2894
61 -55.9982 62 -54.4059 63 -54.5816 64 -55.4260 65 -54.6876
66 -54.5321 67 -57.2351 68 -55.4188 69 -55.4203 70 -57.3047
71 -55.2593 72 -55.3626 73 -55.4124 74 -55.3408 75 -57.3520
76 -57.1908 77 -55.3450 78 -54.2065 79 -54.2584 80 -55.7798
81 -54.1740 82 -54.2226 83 -56.4649 84 -55.0509 85 -55.0434
86 -56.0594 87 -55.1950 88 -54.6341 89 -57.8852 90 -55.6231
91 -55.6289 92 -57.7338 93 -55.4365 94 -55.4662 95 -55.4454
96 -55.4245 97 -57.3647 98 -57.3160 99 -55.4819 100 -54.5756
101 -54.4633 102 -55.8873 103 -54.3486 104 -54.5529 105 -55.4768
106 -53.8066 107 -53.8687 108 -53.6710 109 -53.9976 110 -54.0631
111 -70.2797 112 -70.6118 113 -70.9175 114 -70.8755 115 -70.6997
116 -70.5740 117 -70.6055 118 -70.7059 119 -71.1963 120 -70.8097
121 -77.2389 122 -75.8452 123 -75.8273 124 -75.9503 125 -75.9898
126 -76.8632 127 -76.0896 128 -76.2095 129 -76.1647 130 -76.1466
131 -77.3113 132 -76.0869 133 -75.9502 134 -75.5412 135 -75.7688
136 -77.1968 137 -75.8485 138 -76.0375 139 -76.0349 140 -75.8831
141 -77.1354 142 -76.7003 143 -76.4461 144 -76.0660 145 -76.0000
146 -37.9361 147 -38.0933 148 -37.6067 149 -37.6051 150 -37.7412
151 -37.7439 152 -37.4674 153 -37.5105 154 -37.7431 155 -37.6537
156 -38.4036 157 -38.2142 158 -37.2830 159 -37.4207 160 -36.9528
161 -37.2853 162 -37.3396 163 -37.4299 164 -37.5819 165 -37.4495
166 -38.2868 167 -38.1131 168 -37.2581 169 -37.7296 170 -37.4220
171 -37.4499 172 -37.6345 173 -37.7252 174 -38.0412 175 -37.8733
176 -38.1757 177 -38.2682 178 -37.2709 179 -37.6890 180 -37.3728
181 -37.2141 182 -37.8761 183 -38.1173 184 -38.1848 185 -37.7520
186 -38.3406 187 -38.3740 188 -37.6935 189 -37.7546 190 -37.5952
191 -37.8277 192 -36.8967 193 -37.0479 194 -37.3448 195 -37.5795
196 -39.8520 197 -36.8292
E-fermi : -0.4059 XC(G=0): -7.3540 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9777 2.00000
2 -22.6389 2.00000
3 -22.6171 2.00000
4 -22.6028 2.00000
5 -22.5935 2.00000
6 -22.5435 2.00000
7 -22.5337 2.00000
8 -22.5153 2.00000
9 -22.4525 2.00000
10 -22.4034 2.00000
11 -22.3725 2.00000
12 -22.3291 2.00000
13 -22.3259 2.00000
14 -22.2612 2.00000
15 -22.1701 2.00000
16 -22.0680 2.00000
17 -22.0580 2.00000
18 -21.9727 2.00000
19 -21.8948 2.00000
20 -21.8607 2.00000
21 -21.8316 2.00000
22 -21.8252 2.00000
23 -21.7881 2.00000
24 -21.6922 2.00000
25 -21.5034 2.00000
26 -20.2569 2.00000
27 -19.9138 2.00000
28 -19.8534 2.00000
29 -19.8466 2.00000
30 -19.7565 2.00000
31 -19.7192 2.00000
32 -19.6866 2.00000
33 -19.6686 2.00000
34 -19.6236 2.00000
35 -19.3516 2.00000
36 -18.1365 2.00000
37 -18.0649 2.00000
38 -17.9616 2.00000
39 -17.9104 2.00000
40 -17.7162 2.00000
41 -17.2645 2.00000
42 -17.1181 2.00000
43 -17.0827 2.00000
44 -16.9574 2.00000
45 -16.8841 2.00000
46 -16.8207 2.00000
47 -16.7470 2.00000
48 -16.6751 2.00000
49 -16.5702 2.00000
50 -16.3935 2.00000
51 -16.0053 2.00000
52 -15.9314 2.00000
53 -15.8425 2.00000
54 -15.7414 2.00000
55 -15.5871 2.00000
56 -15.3495 2.00000
57 -15.2435 2.00000
58 -15.2266 2.00000
59 -15.0624 2.00000
60 -15.0083 2.00000
61 -14.9870 2.00000
62 -14.7713 2.00000
63 -14.7389 2.00000
64 -14.7006 2.00000
65 -14.4091 2.00000
66 -14.3205 2.00000
67 -14.2836 2.00000
68 -14.1971 2.00000
69 -14.1787 2.00000
70 -14.1559 2.00000
71 -14.0642 2.00000
72 -14.0300 2.00000
73 -13.9830 2.00000
74 -13.9562 2.00000
75 -13.9082 2.00000
76 -13.8516 2.00000
77 -13.6994 2.00000
78 -13.6469 2.00000
79 -13.4816 2.00000
80 -13.3799 2.00000
81 -13.0346 2.00000
82 -12.9011 2.00000
83 -12.8593 2.00000
84 -12.7642 2.00000
85 -12.6505 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 -3819.93151 77.27517 -2982.49511 -197.38124 2254.56027 1095.85324
Hartree 5988.97138 9638.11705 6513.88678 -319.30919 1152.67014 196.95639
E(xc) -2770.68185 -2772.36996 -2770.33016 0.99235 5.78710 4.84388
Local -10801.65289-18440.17174-12221.03673 543.16688 -3336.71214 -1214.88748
n-local -1257.52470 -1254.88024 -1255.55601 -8.04866 0.10196 -5.07823
augment 137.20948 139.37179 140.94065 -0.36722 2.27962 0.27396
Kinetic 11602.38818 11682.88053 11655.76076 -17.67640 -81.44689 -74.61786
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.4075280 -33.9630187 -23.0154301 1.3765145 -2.7599419 3.3438922
in kB -16.5703869 -22.1501423 -15.0102986 0.8977410 -1.7999903 2.1808335
external PRESSURE = -17.9102759 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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-.562E+02 0.228E+01 0.159E+02 0.606E+02 -.366E+01 -.196E+02 -.433E+01 0.138E+01 0.370E+01 0.157E-02 -.108E-02 -.686E-03
-.712E+02 -.891E+01 -.118E+02 0.768E+02 0.911E+01 0.135E+02 -.561E+01 -.191E+00 -.167E+01 0.154E-02 -.151E-02 0.706E-03
0.454E+02 -.285E+02 -.234E+02 -.497E+02 0.301E+02 0.269E+02 0.431E+01 -.156E+01 -.357E+01 -.270E-04 -.272E-03 0.453E-03
0.751E+02 -.208E+01 0.967E+01 -.807E+02 0.169E+01 -.113E+02 0.559E+01 0.386E+00 0.167E+01 -.235E-03 -.240E-03 0.394E-04
-.517E+02 -.368E+02 0.300E+02 0.563E+02 0.404E+02 -.303E+02 -.466E+01 -.361E+01 0.256E+00 0.124E-02 -.461E-03 0.319E-03
0.480E+02 0.328E+02 -.627E+01 -.526E+02 -.364E+02 0.650E+01 0.465E+01 0.361E+01 -.222E+00 -.264E-04 -.285E-03 0.197E-03
0.655E+02 0.177E+02 0.127E+02 -.696E+02 -.199E+02 -.164E+02 0.416E+01 0.217E+01 0.375E+01 -.295E-03 0.187E-03 -.750E-03
0.653E+02 0.123E+02 -.874E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.237E+00 -.156E+01 -.109E-03 0.220E-03 -.292E-03
-.621E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.402E+01 -.168E+01 -.383E+01 0.504E-03 0.751E-03 -.880E-04
-.709E+02 -.839E+01 -.314E+02 0.767E+02 0.815E+01 0.300E+02 -.577E+01 0.232E+00 0.135E+01 0.587E-03 0.132E-03 -.896E-03
0.113E+02 -.723E+01 0.423E+02 -.105E+02 0.753E+01 -.482E+02 -.760E+00 -.309E+00 0.588E+01 -.199E-04 0.524E-03 -.296E-03
0.482E+02 -.338E+02 0.470E+02 -.520E+02 0.366E+02 -.503E+02 0.382E+01 -.283E+01 0.330E+01 -.863E-03 0.104E-02 0.295E-03
-.161E+01 0.145E+02 -.593E+02 0.115E+01 -.143E+02 0.650E+02 0.466E+00 -.233E+00 -.569E+01 -.746E-03 0.282E-03 0.505E-03
-.372E+02 0.289E+02 -.383E+02 0.412E+02 -.315E+02 0.415E+02 -.396E+01 0.267E+01 -.318E+01 0.387E-04 0.114E-03 0.455E-03
-.401E+02 -.252E+02 -.954E+01 0.447E+02 0.287E+02 0.962E+01 -.470E+01 -.360E+01 -.943E-01 -.173E-02 0.411E-03 -.324E-03
0.553E+02 0.319E+02 0.181E+02 -.601E+02 -.353E+02 -.182E+02 0.482E+01 0.338E+01 0.108E+00 0.252E-03 0.113E-02 -.444E-03
0.412E+02 0.309E+02 0.384E+02 -.444E+02 -.352E+02 -.408E+02 0.319E+01 0.442E+01 0.241E+01 0.143E-02 0.369E-04 -.297E-03
0.477E+02 0.295E+02 0.112E+02 -.536E+02 -.295E+02 -.121E+02 0.589E+01 0.368E-01 0.831E+00 0.165E-02 -.497E-03 -.331E-03
-.454E+02 -.329E+02 -.473E+02 0.481E+02 0.371E+02 0.501E+02 -.278E+01 -.425E+01 -.276E+01 -.370E-03 -.118E-02 -.146E-02
-.678E+02 -.693E+01 -.521E+02 0.736E+02 0.626E+01 0.536E+02 -.576E+01 0.669E+00 -.155E+01 -.893E-03 -.449E-03 -.111E-02
0.672E+01 -.259E+02 -.575E+02 -.843E+01 0.275E+02 0.627E+02 0.172E+01 -.166E+01 -.517E+01 0.387E-03 0.571E-03 -.302E-03
0.732E+02 0.118E+02 0.421E-01 -.789E+02 -.126E+02 0.108E+01 0.573E+01 0.812E+00 -.112E+01 0.305E-03 0.224E-03 0.168E-03
-.339E+02 -.270E+02 0.650E+02 0.354E+02 0.295E+02 -.701E+02 -.153E+01 -.249E+01 0.513E+01 0.857E-03 0.774E-03 -.673E-04
-.413E+02 -.187E+02 0.138E+02 0.470E+02 0.198E+02 -.148E+02 -.576E+01 -.112E+01 0.981E+00 0.411E-03 0.316E-03 -.338E-03
-.407E+02 0.216E+02 0.633E+02 0.430E+02 -.230E+02 -.685E+02 -.234E+01 0.136E+01 0.524E+01 0.937E-03 0.125E-03 -.931E-04
0.241E+02 -.179E+02 -.569E+02 -.265E+02 0.193E+02 0.621E+02 0.241E+01 -.139E+01 -.522E+01 -.384E-03 0.163E-03 0.713E-04
0.228E+02 0.495E+02 0.546E+02 -.229E+02 -.543E+02 -.575E+02 0.418E-01 0.499E+01 0.296E+01 -.155E-02 -.792E-03 0.608E-03
0.381E+02 0.213E+02 0.613E+02 -.416E+02 -.219E+02 -.659E+02 0.353E+01 0.631E+00 0.463E+01 -.120E-02 -.139E-02 0.470E-03
-.168E+00 -.461E+02 -.369E+02 0.723E-01 0.510E+02 0.398E+02 0.116E+00 -.503E+01 -.291E+01 -.956E-03 -.384E-03 0.102E-02
-.276E+02 -.337E+02 -.466E+02 0.309E+02 0.342E+02 0.514E+02 -.334E+01 -.500E+00 -.477E+01 -.812E-03 -.361E-03 0.755E-03
0.379E+02 -.161E+02 -.447E+02 -.400E+02 0.174E+02 0.500E+02 0.209E+01 -.136E+01 -.534E+01 -.276E-03 0.507E-03 0.106E-02
0.440E+02 -.295E+02 -.180E+02 -.487E+02 0.326E+02 0.184E+02 0.481E+01 -.308E+01 -.425E+00 -.410E-03 0.114E-02 0.947E-04
-.144E+02 0.260E+02 0.249E+02 0.166E+02 -.275E+02 -.300E+02 -.221E+01 0.151E+01 0.506E+01 -.265E-03 -.520E-03 -.134E-02
-.397E+02 0.359E+02 0.207E+02 0.446E+02 -.388E+02 -.212E+02 -.492E+01 0.293E+01 0.467E+00 -.227E-03 -.423E-03 -.318E-03
0.560E+02 0.242E+01 0.316E+02 -.616E+02 -.426E+01 -.359E+02 0.559E+01 0.185E+01 0.431E+01 0.107E-02 0.238E-03 0.416E-03
0.944E+01 -.183E+02 0.178E+02 -.123E+02 0.201E+02 -.226E+02 0.290E+01 -.184E+01 0.485E+01 -.448E-03 0.573E-04 -.107E-02
-----------------------------------------------------------------------------------------------
0.923E+01 0.445E+01 0.607E+02 0.142E-12 -.419E-12 0.366E-12 -.927E+01 -.449E+01 -.606E+02 0.129E-01 -.160E-01 -.150E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60089 6.02168 11.86719 -0.077178 -0.142622 0.002243
0.29685 6.72269 12.46503 0.002802 0.107201 -0.047355
0.38449 8.00350 11.88704 0.009862 -0.095916 0.079404
12.77469 8.12042 10.85658 -0.061840 0.036668 -0.077422
1.30760 8.95089 12.32486 -0.066685 -0.023022 -0.052082
2.11929 8.53215 13.37294 0.004291 -0.105191 0.053284
2.04547 7.24162 0.46094 -0.011423 0.116079 -0.051642
1.13762 6.28513 0.01318 0.059360 0.048589 0.041384
2.89767 7.20833 1.67678 0.056770 -0.040438 0.121498
3.01492 9.36481 0.74384 0.070541 0.168307 0.004439
3.65981 9.11159 3.11001 0.066886 0.062894 0.010860
4.59312 10.14143 3.25146 -0.063053 -0.053501 0.022561
4.67749 10.85685 4.44918 0.004199 -0.004205 -0.032631
3.82323 10.52035 5.49790 -0.060753 -0.043246 -0.008163
2.89483 9.47492 5.36422 0.071615 0.079043 0.000549
2.81316 8.77129 4.17481 0.000475 0.014258 0.034890
4.46543 12.33137 7.01650 -0.105521 0.019427 0.018050
5.85353 12.43396 7.04731 0.086850 0.088882 0.056023
6.43538 0.03142 7.61994 -0.094675 -0.024606 -0.003730
5.62537 1.04402 8.14627 0.064130 -0.029394 -0.021429
4.23256 0.94838 8.07083 -0.074269 -0.092089 -0.043589
3.65801 13.35881 7.50211 0.106213 0.002487 0.007466
7.18154 2.07245 9.84170 0.081632 -0.112303 0.068771
7.29915 3.44853 10.41422 -0.028865 0.004658 -0.007934
6.33814 4.26610 9.80580 0.011777 0.040338 0.028828
5.65281 3.46594 8.76533 -0.015337 -0.027081 -0.018057
6.13258 5.60289 10.15986 0.012186 -0.176194 -0.066590
7.00672 6.08799 11.12543 0.028241 -0.005733 0.005266
7.98764 5.27797 11.70885 0.004273 -0.024491 -0.024655
8.15871 3.92730 11.39772 -0.003486 0.184385 0.054171
8.84092 6.13586 12.56284 0.032131 0.021866 -0.004126
7.19903 7.48750 11.61068 -0.084916 0.084734 -0.033664
9.26141 8.60611 12.55477 -0.014939 0.019579 -0.084486
10.26621 8.54612 0.05637 0.080296 0.055673 0.014852
11.25681 9.52350 0.08511 -0.058743 0.033208 -0.077873
11.22549 10.58362 12.64710 0.038124 -0.067637 0.096557
10.18869 10.68912 11.72044 -0.073808 -0.056289 -0.023401
9.20803 9.69911 11.66817 0.061140 -0.032486 0.053178
12.58082 12.03277 0.42459 -0.027183 -0.009091 0.000279
0.44959 12.16591 0.79951 0.008386 -0.000788 0.009642
0.76811 12.56529 2.10376 -0.005947 -0.003281 -0.009916
13.20824 12.86532 2.99612 0.001450 -0.001154 -0.010821
11.87398 12.83983 2.56659 -0.007369 -0.001629 -0.013669
11.55497 12.40971 1.29434 0.017124 0.005012 0.008894
12.55744 12.37977 5.29060 -0.074052 -0.146873 -0.050832
12.61066 13.09760 6.57085 0.052438 0.028233 -0.005199
0.19312 0.48494 6.50555 -0.037025 -0.035272 -0.002682
0.67484 0.53835 5.08032 0.056049 0.041814 -0.049071
0.61227 1.17929 7.63952 0.004322 -0.017282 -0.053696
13.31585 0.97171 8.78926 -0.050904 -0.012443 -0.003704
12.15272 0.20322 8.76505 0.037289 -0.001930 -0.024372
11.78705 12.95498 7.67609 0.000247 0.025659 0.052723
11.45874 0.30870 10.06025 -0.025334 0.014024 0.030828
0.04728 1.50068 10.20318 -0.033351 0.040949 -0.012295
11.92442 1.48158 12.21789 0.013518 -0.005653 0.000479
10.57499 1.49446 12.61601 -0.019442 0.004334 0.023892
10.21071 1.94054 0.41534 0.012062 0.000273 -0.005714
11.18268 2.40730 1.30266 -0.017365 -0.008758 -0.014612
12.52742 2.37516 0.92721 0.012109 -0.007075 -0.017600
12.89972 1.90371 13.14163 -0.023748 0.002674 0.003273
9.78823 3.40185 3.06364 -0.007159 0.006732 -0.043630
8.84048 4.04942 2.26116 -0.014002 0.010442 0.045799
7.77335 4.73407 2.85309 0.024246 -0.009919 -0.029079
7.64396 4.77624 4.23976 0.018406 0.035903 0.052316
8.58807 4.11217 5.03888 0.002019 0.002761 -0.035951
9.64905 3.42370 4.45947 -0.052282 0.029855 0.030474
5.40973 5.40501 5.40599 -0.085567 -0.108350 -0.024688
5.13504 6.55161 6.35426 0.033364 0.013487 0.003269
6.24481 7.40937 6.34454 -0.025139 -0.006838 0.025988
7.18741 6.91852 5.31521 0.048744 -0.029353 -0.050618
6.39233 8.49428 7.21232 0.000924 -0.088631 -0.088176
5.32320 8.70303 8.07214 -0.033881 -0.006280 0.021300
4.16914 7.91410 8.03306 0.026514 0.005591 -0.028849
4.04282 6.80559 7.18530 -0.002926 0.085936 0.070284
3.16715 8.54203 8.94245 -0.049871 0.036851 0.024314
5.12582 9.80780 9.04771 0.080154 0.055638 0.009951
3.06287 10.84395 10.01710 0.058657 0.033086 0.016058
1.69902 10.99879 9.74563 -0.095802 0.102628 0.024782
1.02968 12.17377 10.09717 0.111622 -0.026252 -0.003028
1.73323 13.25914 10.63736 -0.082946 -0.037735 -0.055108
3.06320 13.06157 11.02451 0.072660 -0.096522 -0.015181
3.72088 11.85872 10.74122 -0.099840 0.042389 -0.030147
1.49179 3.66457 10.05646 0.001553 -0.016532 -0.023170
0.09226 3.08326 10.20732 -0.002965 -0.085243 -0.022513
12.56743 3.61218 9.21884 0.024582 0.006535 -0.053241
12.96618 4.32938 8.14056 -0.047904 -0.017899 0.036451
0.90450 4.55504 7.86403 0.029205 -0.002357 -0.007472
1.85987 4.20961 8.75776 -0.013782 -0.000521 -0.013060
11.07764 5.90109 7.92908 -0.011193 0.032191 0.006788
10.87065 7.03230 7.01359 -0.024328 0.044856 0.053296
11.51626 6.74516 5.80155 0.007679 0.019858 -0.036005
12.30419 5.49499 5.98958 0.022437 0.007608 -0.044723
11.39231 7.57499 4.68681 -0.073392 0.084839 0.078197
10.63389 8.72738 4.90187 0.036885 -0.067649 -0.020317
10.11101 9.06132 6.15366 -0.011441 -0.018237 0.044134
10.18844 8.22116 7.25524 0.061869 -0.093198 -0.082084
9.33511 10.31572 6.02885 -0.017976 -0.006326 0.073778
10.10096 9.71558 3.92303 0.003101 0.002238 -0.004181
8.61653 11.75427 4.14608 0.037369 0.078772 0.098899
7.82208 11.64122 3.00083 -0.074384 0.057682 -0.054111
7.02692 12.71695 2.59012 0.052993 0.042722 0.107378
7.02994 0.37113 3.33833 -0.044404 -0.063386 -0.091187
7.86964 0.49787 4.45040 0.075795 -0.076380 0.053322
8.66392 12.97084 4.84967 -0.064199 -0.054149 -0.096231
5.58262 1.73832 1.94374 -0.036093 0.012237 0.003557
4.39383 2.46941 2.04886 0.041177 -0.025169 -0.014641
3.75255 2.88271 0.88329 0.004945 0.001672 0.009179
4.27863 2.56283 13.09827 0.051643 -0.034437 0.010057
5.46325 1.82723 13.01780 -0.046929 0.025559 0.006811
6.13493 1.42169 0.70035 -0.010985 -0.003259 -0.015473
12.06148 6.91921 10.95118 0.039420 0.014867 0.019139
3.39802 8.53332 1.83583 -0.020302 -0.027117 -0.013024
6.18641 2.15980 8.83307 -0.019945 0.045394 -0.005050
8.40241 7.47974 12.36164 0.021807 -0.056152 -0.037896
13.38888 13.08057 4.39477 0.001668 -0.005870 0.025740
12.28273 1.05862 10.90323 -0.015470 0.016760 -0.016861
6.71999 5.65984 4.89652 0.046538 0.056985 0.030973
3.76799 9.71525 9.48126 -0.036699 0.013910 -0.001343
12.04686 5.06202 7.33594 -0.057868 0.099444 -0.030412
9.31070 10.63058 4.66618 0.011051 0.016116 0.020849
3.78386 11.15108 6.71818 0.036791 0.121579 0.035666
12.17561 4.89434 12.11307 0.136264 0.379748 -0.094658
12.53088 9.03175 10.07299 0.028869 -0.247646 0.170055
3.09913 6.27160 2.44023 -0.026198 0.273847 -0.159447
3.32303 10.54383 0.60504 -0.120178 -0.437445 0.051643
12.25523 11.53277 12.64035 -0.059736 -0.081393 0.030333
7.76501 1.05267 10.18173 -0.149153 0.313121 -0.061457
4.79670 3.84425 7.97630 0.057181 -0.058311 0.038950
9.75993 5.77257 13.28003 -0.049728 0.065954 -0.024654
6.48501 8.46159 11.40160 0.158046 -0.264977 0.018021
10.93588 2.78350 2.61571 -0.049834 0.022531 -0.011333
11.94758 11.34136 5.04962 0.176503 0.291083 0.061781
1.50289 1.27908 4.57719 -0.136802 -0.135382 0.060953
10.35004 13.38027 10.31123 0.060773 0.019831 0.009163
2.25371 3.73844 11.02691 0.008298 -0.008772 0.002293
1.23348 1.01709 10.84063 0.046057 -0.131449 -0.042721
4.71060 4.45115 5.11843 0.157800 0.251435 0.083486
8.18200 7.47998 4.87355 -0.102821 -0.089645 0.024250
2.02789 8.14003 9.15334 0.068181 0.054748 0.009770
5.93929 10.65083 9.38857 -0.155139 -0.178411 -0.085982
6.20105 1.44803 3.14706 0.079935 -0.129632 0.007501
10.52360 5.69382 9.00765 0.016786 0.005730 -0.030854
13.05650 4.93027 5.21324 -0.081394 0.068661 0.051586
8.77914 10.93667 6.93374 0.069178 -0.085999 -0.077861
10.24217 9.73434 2.71522 -0.000999 0.002625 0.022062
1.34974 9.96377 11.91772 -0.015302 -0.152342 0.052889
1.04211 5.29362 0.46652 0.021493 0.132840 -0.048963
5.22889 10.41402 2.41144 -0.012449 -0.012869 0.000882
5.38474 11.68293 4.54437 -0.064972 -0.086455 -0.016924
2.21678 9.25623 6.18982 0.005558 0.009904 0.003757
2.07313 7.97598 4.05897 0.056879 0.072755 0.016857
6.49695 11.62413 6.70105 -0.038281 0.094528 0.042402
7.51922 0.08858 7.70620 -0.001457 -0.002253 0.006870
3.60866 1.73460 8.49653 0.034504 -0.078550 -0.040622
2.58067 13.21496 7.49495 -0.005291 0.011349 0.005287
5.36955 6.22414 9.68914 0.042424 -0.053703 0.010583
8.93786 3.31616 11.85771 -0.036762 0.056224 -0.005513
10.28898 7.73230 0.77762 0.012506 0.083476 -0.064299
12.03260 9.47840 0.84810 -0.000294 0.006841 -0.004387
10.14414 11.54289 11.04184 -0.006108 -0.090202 0.055291
8.40450 9.78946 10.93820 -0.001419 -0.010395 -0.004768
1.24669 11.90589 0.10271 -0.000302 -0.000278 0.010654
1.81024 12.59890 2.42270 0.005034 -0.001303 -0.000278
11.07642 13.13289 3.24960 0.011085 -0.004699 -0.012564
10.51539 12.33919 0.97741 0.003381 0.001181 -0.001276
1.47576 1.84510 7.60855 -0.045482 -0.037416 -0.009441
10.92413 12.28360 7.70730 0.059430 0.050522 0.008210
9.80841 1.12075 11.93892 0.002933 0.002500 0.010959
9.16330 1.90124 0.71200 -0.012297 0.000086 -0.001143
13.28605 2.69556 1.64339 -0.000213 -0.004103 -0.005571
0.48647 1.86634 12.88591 0.014437 -0.003084 -0.001526
8.97141 4.08794 1.18318 0.000272 -0.004797 -0.005760
7.05622 5.27195 2.22872 0.035540 -0.026965 0.018518
8.49854 4.16031 6.12659 -0.002770 -0.000063 -0.000427
10.39785 2.91654 5.07192 -0.029538 0.024303 -0.017691
7.26621 9.14850 7.22053 -0.043556 -0.046482 -0.015300
3.14810 6.18436 7.16738 0.033051 0.045830 0.017310
1.12423 10.19376 9.28799 0.025973 0.085600 0.042332
13.43121 12.19623 9.93700 -0.015690 0.003617 -0.010178
3.59163 0.32964 11.54012 -0.018065 -0.083954 -0.043976
4.76069 11.73991 11.03311 0.002245 0.002540 0.002006
13.22925 3.38358 11.21657 0.003776 -0.020390 -0.006674
11.51042 3.44408 9.42175 0.003255 0.005479 -0.001875
1.17892 5.03554 6.92319 -0.014161 -0.020962 0.031519
2.91257 4.42684 8.57956 -0.009691 -0.008369 0.002244
11.82789 7.32487 3.71888 -0.010569 0.008747 -0.006337
9.73712 8.46765 8.21666 0.005683 -0.011146 0.007491
7.80178 10.69802 2.44746 -0.018167 0.128018 0.053383
6.37134 12.60170 1.72804 0.003880 0.005911 0.002690
7.85469 1.43835 5.00456 0.019243 -0.110079 -0.051142
9.29478 13.06612 5.73100 0.003425 -0.010301 0.006780
4.00477 2.71726 3.03765 0.011380 -0.002150 0.000724
2.83211 3.46625 0.96009 0.044154 -0.017878 0.001146
5.88196 1.54890 12.04995 -0.012096 0.007828 0.009402
7.07144 0.86820 0.62324 -0.041900 0.023534 0.003371
11.27683 6.66595 10.34206 0.001549 0.006484 -0.004574
3.76068 2.89111 12.19886 0.004134 -0.012103 0.002198
-----------------------------------------------------------------------------------
total drift: -0.027902 -0.057992 0.036652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.5893424255 eV
energy without entropy= -1428.6384368275 energy(sigma->0) = -1428.60570723
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.2167815E+00 (-0.2419966E+01)
number of electron 692.0000079 magnetization
augmentation part 29.5514796 magnetization
free energy = -0.142837256973E+04 energy without entropy= -0.142842285490E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.6544133E-01 (-0.9149686E-01)
number of electron 692.0000079 magnetization
augmentation part 29.5604499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
0.9740
free energy = -0.142843801105E+04 energy without entropy= -0.142848843030E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1136774E-01 (-0.2790206E-02)
number of electron 692.0000079 magnetization
augmentation part 29.5640822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
1.0980 1.7651
free energy = -0.142842664331E+04 energy without entropy= -0.142847795521E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2844379E-02 (-0.1529172E-02)
number of electron 692.0000079 magnetization
augmentation part 29.5677821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
2.2627 1.0401 1.0401
free energy = -0.142842379893E+04 energy without entropy= -0.142847586615E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.8131575E-04 (-0.3324921E-03)
number of electron 692.0000079 magnetization
augmentation part 29.5606848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
2.3825 1.1509 1.1509 0.7772
free energy = -0.142842388025E+04 energy without entropy= -0.142847674819E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.6087682E-04 (-0.3262164E-04)
number of electron 692.0000079 magnetization
augmentation part 29.5600463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
2.3065 1.2720 1.2720 0.8363 0.8363
free energy = -0.142842381937E+04 energy without entropy= -0.142847664831E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.3936189E-04 (-0.7861400E-05)
number of electron 692.0000079 magnetization
augmentation part 29.5609054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.4195 1.4594 1.4594 0.9434 0.9434 0.6356
free energy = -0.142842378001E+04 energy without entropy= -0.142847687742E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.2698810E-04 (-0.1820126E-05)
number of electron 692.0000079 magnetization
augmentation part 29.5610380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
2.5662 1.7413 1.5026 0.9847 0.9847 0.9804 0.6361
free energy = -0.142842375302E+04 energy without entropy= -0.142847700397E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.1697738E-04 (-0.1517204E-05)
number of electron 692.0000079 magnetization
augmentation part 29.5610925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
2.5660 2.0681 1.4102 1.4102 0.9549 0.9549 0.9828 0.6339
free energy = -0.142842373604E+04 energy without entropy= -0.142847722084E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.9680785E-05 (-0.1904250E-05)
number of electron 692.0000079 magnetization
augmentation part 29.5610925 magnetization
free energy = -0.142842372636E+04 energy without entropy= -0.142847743277E+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 -57.1363 2 -55.1658 3 -55.1840 4 -57.1373 5 -55.0443
6 -55.2338 7 -55.2532 8 -55.1523 9 -57.2244 10 -57.2558
11 -55.3237 12 -54.4189 13 -54.3106 14 -55.8490 15 -54.3677
16 -54.4775 17 -55.6701 18 -54.2486 19 -54.3504 20 -55.3910
21 -54.4018 22 -54.2350 23 -57.4542 24 -55.5193 25 -55.5189
26 -57.4607 27 -55.4213 28 -55.5256 29 -55.4944 30 -55.3471
31 -57.4054 32 -57.4780 33 -55.3390 34 -54.1414 35 -54.0928
36 -55.4587 37 -53.9139 38 -54.1660 39 -55.6064 40 -54.1752
41 -54.3316 42 -55.2721 43 -54.2915 44 -54.1580 45 -57.3328
46 -55.3214 47 -55.4038 48 -57.3127 49 -55.2824 50 -55.4835
51 -55.2547 52 -55.2011 53 -56.9705 54 -57.5092 55 -55.4064
56 -54.2423 57 -54.3274 58 -55.7346 59 -54.2159 60 -54.3065
61 -55.9964 62 -54.3961 63 -54.5683 64 -55.4027 65 -54.6702
66 -54.5206 67 -57.2465 68 -55.3725 69 -55.3726 70 -57.2749
71 -55.2231 72 -55.3200 73 -55.3674 74 -55.3004 75 -57.3116
76 -57.1817 77 -55.2842 78 -54.1536 79 -54.2096 80 -55.7344
81 -54.1250 82 -54.1755 83 -56.4755 84 -55.0669 85 -55.0448
86 -56.0610 87 -55.2004 88 -54.6403 89 -57.8729 90 -55.6073
91 -55.6151 92 -57.7419 93 -55.4219 94 -55.4559 95 -55.4348
96 -55.4087 97 -57.3728 98 -57.3156 99 -55.4678 100 -54.5646
101 -54.4509 102 -55.8864 103 -54.3316 104 -54.5365 105 -55.4942
106 -53.8317 107 -53.8886 108 -53.6857 109 -54.0119 110 -54.0801
111 -70.1608 112 -70.4930 113 -70.8491 114 -70.8268 115 -70.6232
116 -70.5814 117 -70.5425 118 -70.6289 119 -71.1791 120 -70.7879
121 -77.2151 122 -75.9455 123 -75.8635 124 -76.0174 125 -76.1273
126 -76.8975 127 -76.2218 128 -76.1936 129 -76.1592 130 -76.2599
131 -77.3327 132 -76.2139 133 -76.0085 134 -75.5723 135 -75.7736
136 -77.1757 137 -75.9705 138 -76.0389 139 -76.0193 140 -75.9568
141 -77.1583 142 -76.6917 143 -76.4876 144 -76.1145 145 -76.0057
146 -37.9609 147 -38.1039 148 -37.5838 149 -37.6494 150 -37.7148
151 -37.7824 152 -37.4815 153 -37.4564 154 -37.7417 155 -37.5772
156 -38.3680 157 -38.1890 158 -37.3053 159 -37.3735 160 -36.9934
161 -37.2575 162 -37.3622 163 -37.4408 164 -37.6020 165 -37.4564
166 -38.2987 167 -38.1377 168 -37.2853 169 -37.7343 170 -37.4413
171 -37.4459 172 -37.6052 173 -37.7341 174 -38.0084 175 -37.8671
176 -38.1619 177 -38.2486 178 -37.2608 179 -37.5997 180 -37.3615
181 -37.1462 182 -37.8846 183 -38.1074 184 -38.2162 185 -37.7528
186 -38.2787 187 -38.3082 188 -37.7379 189 -37.7005 190 -37.6180
191 -37.7636 192 -36.9126 193 -37.0882 194 -37.3543 195 -37.6143
196 -39.7525 197 -36.8218
E-fermi : -0.4147 XC(G=0): -7.3484 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0130 2.00000
2 -22.7446 2.00000
3 -22.6927 2.00000
4 -22.6863 2.00000
5 -22.6431 2.00000
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443 7.0762 0.00000
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445 7.1719 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 -0.002 -0.002 -0.004 0.008 0.006 0.013
13.489 17.935 -0.003 -0.003 -0.005 0.011 0.008 0.017
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0.006 0.008 -0.009 8.396 -0.005 0.014 -18.571 0.012
0.013 0.017 0.006 -0.005 8.393 -0.006 0.012 -18.562
total augmentation occupancy for first ion, spin component: 1
9.433 -4.543 -0.595 0.003 -0.368 -0.129 0.003 -0.078
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-0.595 0.372 1.936 -0.208 0.262 0.212 -0.040 0.037
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0.003 -0.001 -0.040 0.119 0.025 -0.007 0.011 0.003
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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 -3825.22809 193.34554 -3000.73928 -192.14437 2255.49858 1093.76644
Hartree 6008.59102 9683.76831 6533.68823 -320.65616 1159.38756 200.61563
E(xc) -2772.89682 -2774.30743 -2772.57962 1.00339 5.77220 4.81751
Local -10818.53679-18580.41717-12229.28073 541.44169 -3346.05432 -1217.79312
n-local -1260.61380 -1259.34924 -1258.18960 -8.42186 0.51194 -5.05513
augment 137.46627 139.34368 141.23701 -0.41878 2.28312 0.24404
Kinetic 11616.19127 11691.56978 11670.15465 -17.11529 -81.51160 -73.46327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2125589 -10.2321574 -19.8949563 3.6886110 -4.1125232 3.1321119
in kB -12.5301262 -6.6732508 -12.9751750 2.4056536 -2.6821224 2.0427137
external PRESSURE = -10.7261840 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.813E+01 0.306E+01 0.591E+02 -.121E-11 -.483E-12 0.398E-12 -.814E+01 -.313E+01 -.590E+02 -.143E-01 0.154E-01 0.417E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59716 6.01480 11.86730 0.756415 1.828525 -0.337903
0.29699 6.72786 12.46274 0.088999 -0.377500 0.286500
0.38497 7.99887 11.89087 -0.096904 0.272501 -0.216694
12.77170 8.12219 10.85284 0.327569 -0.994321 0.892664
1.30438 8.94978 12.32235 0.149411 -0.337202 0.319032
2.11950 8.52707 13.37551 -0.093049 0.398952 -0.295523
2.04492 7.24722 0.45844 0.085080 -0.254355 0.235975
1.14048 6.28748 0.01518 -0.119915 0.270689 -0.250825
2.90041 7.20638 1.68264 -0.289710 1.147021 -0.991174
3.01833 9.37293 0.74405 -0.628951 -2.179964 0.163353
3.66304 9.11462 3.11053 -0.294917 -0.298570 -0.025686
4.59008 10.13885 3.25255 0.235577 0.203728 -0.079670
4.67769 10.85665 4.44760 -0.207530 -0.159069 0.103314
3.82029 10.51827 5.49751 0.272508 0.330846 0.024593
2.89828 9.47874 5.36424 -0.237865 -0.189447 0.088962
2.81318 8.77198 4.17650 0.199710 0.172804 -0.052234
4.46034 12.33231 7.01737 0.515487 -0.009483 -0.049757
5.85772 12.43825 7.05001 -0.492721 -0.147198 -0.071891
6.43081 0.03023 7.61976 0.395831 0.142921 0.091596
5.62846 1.04260 8.14523 -0.357425 0.156029 0.056867
4.22898 0.94394 8.06873 0.431658 0.174189 0.092228
3.66313 13.35893 7.50247 -0.457479 -0.105001 -0.041676
7.18547 2.06703 9.84502 -0.808038 1.505082 -0.416614
7.29775 3.44875 10.41384 0.138175 0.130651 0.190012
6.33871 4.26805 9.80719 0.023619 -0.430104 -0.148081
5.65207 3.46463 8.76446 0.245393 -0.103194 0.229859
6.13317 5.59439 10.15665 0.065782 0.393727 0.204452
7.00808 6.08772 11.12568 -0.131088 -0.127143 -0.162068
7.98784 5.27679 11.70766 -0.010713 0.405000 0.101125
8.15854 3.93619 11.40034 -0.059364 -0.390516 -0.194563
8.84247 6.13692 12.56264 -0.228276 0.081776 -0.193963
7.19494 7.49159 11.60906 0.785231 -1.220424 0.172765
9.26069 8.60705 12.55069 0.178632 -0.231279 0.271633
10.27009 8.54881 0.05709 -0.295953 -0.022176 -0.267747
11.25397 9.52511 0.08135 0.262934 -0.093368 0.333252
11.22733 10.58036 12.65176 -0.273669 0.172061 -0.369706
10.18513 10.68641 11.71931 0.295749 -0.028275 0.264434
9.21098 9.69754 11.67074 -0.257139 0.018588 -0.251804
12.57951 12.03233 0.42461 0.072167 -0.021361 0.001056
0.44999 12.16587 0.79998 -0.055506 -0.016925 -0.041520
0.76783 12.56513 2.10328 0.032309 0.003669 0.007122
13.20831 12.86527 2.99560 -0.014786 0.017558 0.079728
11.87363 12.83975 2.56593 0.051262 0.013970 0.028993
11.55579 12.40996 1.29477 -0.075697 -0.013973 -0.041933
12.55387 12.37268 5.28815 0.869304 1.480903 0.457031
12.61319 13.09896 6.57060 -0.185219 -0.127874 0.078508
0.19133 0.48324 6.50542 0.104380 0.059789 -0.052223
0.67754 0.54037 5.07795 -0.689691 -0.634826 0.409188
0.61248 1.17846 7.63693 -0.140982 -0.064962 0.109294
13.31340 0.97111 8.78909 0.147479 0.091336 -0.101140
12.15452 0.20313 8.76388 -0.107855 -0.001477 0.148578
11.78706 12.95622 7.67863 0.160267 0.035631 -0.175797
11.45752 0.30938 10.06173 0.239644 0.075099 -0.132398
0.04567 1.50266 10.20258 0.024054 -0.112705 -0.028738
11.92507 1.48130 12.21791 -0.084727 -0.006602 -0.009045
10.57406 1.49467 12.61716 0.070856 -0.016826 -0.057132
10.21129 1.94055 0.41506 -0.092250 -0.002841 0.029318
11.18184 2.40688 1.30196 0.059138 0.021914 0.031220
12.52800 2.37482 0.92636 -0.069448 0.016467 0.060958
12.89858 1.90384 13.14179 0.103099 -0.012245 -0.049811
9.78788 3.40218 3.06154 -0.050697 0.016636 0.188161
8.83981 4.04992 2.26337 0.046140 -0.019760 -0.190206
7.77452 4.73360 2.85169 -0.042990 0.031072 0.227529
7.64484 4.77798 4.24228 -0.014108 0.061128 -0.167884
8.58817 4.11230 5.03715 -0.067128 0.052738 0.161269
9.64652 3.42514 4.46094 0.098495 -0.062523 -0.190808
5.40560 5.39978 5.40480 0.880516 1.292203 0.432258
5.13665 6.55226 6.35442 -0.167960 0.000144 0.106706
6.24360 7.40904 6.34580 0.072661 -0.171331 -0.191689
7.18977 6.91710 5.31277 -0.512213 -0.200838 0.271820
6.39238 8.49001 7.20807 -0.135440 0.145736 0.218493
5.32156 8.70272 8.07317 0.190119 -0.042669 -0.152138
4.17042 7.91437 8.03167 -0.084344 0.175391 0.179233
4.04268 6.80973 7.18869 0.110450 -0.124013 -0.167313
3.16474 8.54380 8.94362 0.376484 0.155453 -0.065494
5.12969 9.81049 9.04819 -0.808235 -0.829438 -0.348592
3.06570 10.84554 10.01787 -0.369718 -0.038426 -0.119498
1.69440 11.00374 9.74682 0.483643 -0.240332 0.002254
1.03506 12.17251 10.09702 -0.501036 0.169380 -0.029751
1.72923 13.25732 10.63470 0.418803 -0.036951 0.101460
3.06671 13.05691 11.02378 -0.434997 0.217495 -0.068768
3.71606 11.86076 10.73977 0.399083 -0.212719 0.034835
1.49187 3.66377 10.05534 0.039048 -0.042785 0.072506
0.09212 3.07915 10.20624 0.024626 0.041775 0.017439
12.56862 3.61250 9.21627 -0.121932 -0.133842 0.144537
12.96387 4.32851 8.14232 0.060135 0.180553 -0.232661
0.90591 4.55493 7.86367 -0.146933 -0.035831 0.041973
1.85920 4.20959 8.75713 0.047936 -0.005651 0.018915
11.07710 5.90264 7.92941 0.017693 0.072710 -0.093125
10.86947 7.03446 7.01616 0.227051 -0.251817 -0.223496
11.51663 6.74611 5.79981 -0.083446 0.030587 0.205244
12.30527 5.49536 5.98742 -0.349540 0.320896 0.274207
11.38877 7.57908 4.69058 0.232691 -0.252274 -0.265850
10.63567 8.72411 4.90089 -0.276974 0.356872 0.178568
10.11046 9.06044 6.15579 0.071906 -0.046273 -0.209168
10.19143 8.21667 7.25128 -0.225543 0.241413 0.292687
9.33424 10.31541 6.03240 0.271330 -0.328226 -0.399751
10.10111 9.71569 3.92283 -0.014658 -0.005505 0.122614
8.61833 11.75807 4.15086 -0.178241 -0.322397 -0.421213
7.81849 11.64400 2.99822 0.281474 0.064831 0.421684
7.02947 12.71901 2.59530 -0.250278 -0.120264 -0.392376
7.02780 0.36807 3.33393 0.294573 0.115989 0.430914
7.87330 0.49418 4.45297 -0.297696 0.000259 -0.382217
8.66082 12.96823 4.84503 0.282069 0.099836 0.427026
5.58087 1.73892 1.94391 0.184629 -0.137557 -0.015806
4.39581 2.46820 2.04816 -0.109085 0.073118 0.088753
3.75279 2.88279 0.88373 0.107686 -0.062161 -0.032289
4.28112 2.56116 13.09875 -0.200407 0.121260 -0.003599
5.46098 1.82846 13.01813 0.171075 -0.107529 -0.020995
6.13440 1.42153 0.69960 -0.101794 0.054521 0.048737
12.06338 6.91993 10.95210 -0.227230 -0.080126 -0.159847
3.39704 8.53202 1.83520 0.167128 0.128413 0.239701
6.18545 2.16199 8.83282 0.005749 -0.131089 -0.057739
8.40347 7.47703 12.35981 0.072889 0.141340 -0.012239
13.38896 13.08029 4.39601 0.024131 -0.016212 -0.177419
12.28198 1.05943 10.90242 0.009599 0.052873 0.055486
6.72224 5.66259 4.89801 0.023375 -0.144572 -0.056779
3.76622 9.71592 9.48119 0.026878 0.036999 0.014967
12.04407 5.06681 7.33447 0.104660 -0.096150 0.096256
9.31123 10.63136 4.66719 0.047787 0.006060 0.036924
3.78564 11.15695 6.71990 -0.108593 -0.135250 -0.101183
12.18219 4.91266 12.10851 -0.579523 -1.538259 0.320651
12.53228 9.01980 10.08119 -0.238663 0.810424 -0.718487
3.09787 6.28481 2.43254 0.228121 -0.942039 0.822283
3.31723 10.52273 0.60753 0.482771 1.832190 -0.205192
12.25234 11.52884 12.64181 0.026333 -0.006986 0.056634
7.75782 1.06777 10.17876 0.727337 -1.239906 0.434726
4.79945 3.84144 7.97818 -0.208886 0.072211 -0.199242
9.75753 5.77576 13.27884 0.209118 -0.040730 0.164098
6.49263 8.44881 11.40247 -0.718496 0.974282 -0.222371
10.93348 2.78459 2.61516 0.023022 -0.017759 -0.063782
11.95609 11.35540 5.05260 -0.757262 -1.289022 -0.325581
1.49629 1.27255 4.58013 0.572477 0.506630 -0.361689
10.35297 13.38122 10.31167 -0.197177 -0.077628 0.075814
2.25411 3.73802 11.02702 -0.052525 -0.011632 -0.080679
1.23570 1.01075 10.83857 -0.120165 0.081512 -0.047494
4.71821 4.46328 5.12245 -0.788236 -1.063967 -0.331076
8.17704 7.47566 4.87472 0.449344 0.227817 -0.204892
2.03118 8.14267 9.15381 -0.324428 -0.082635 0.068768
5.93180 10.64222 9.38442 0.694165 0.695967 0.280069
6.20491 1.44178 3.14742 -0.127921 0.078182 -0.120385
10.52441 5.69410 9.00616 -0.055732 -0.024894 0.096232
13.05258 4.93359 5.21572 0.269512 -0.204966 -0.291639
8.78248 10.93253 6.92999 -0.224114 0.242694 0.401973
10.24212 9.73447 2.71628 0.011858 0.012965 -0.079724
1.34900 9.95642 11.92027 -0.017927 0.071641 -0.057450
1.04315 5.30003 0.46416 0.022396 -0.020227 0.033793
5.22829 10.41340 2.41148 -0.058076 -0.039768 0.061717
5.38160 11.67876 4.54356 0.044338 0.037980 -0.006569
2.21705 9.25671 6.19001 0.066168 0.039946 -0.047844
2.07588 7.97949 4.05979 -0.026565 -0.010340 0.016987
6.49510 11.62869 6.70309 0.045442 0.017501 0.007686
7.51915 0.08847 7.70653 -0.132765 -0.008339 -0.009601
3.61032 1.73081 8.49457 -0.034081 -0.031916 -0.016796
2.58041 13.21551 7.49520 0.150191 0.026762 0.005977
5.37160 6.22154 9.68965 0.043200 -0.092684 -0.004704
8.93609 3.31887 11.85744 -0.046924 0.102635 0.000595
10.28958 7.73633 0.77452 0.035065 0.000484 0.023810
12.03258 9.47873 0.84789 -0.090643 0.014948 -0.101686
10.14384 11.53854 11.04451 -0.024061 -0.002609 -0.025484
8.40443 9.78896 10.93797 0.095305 -0.022385 0.074351
1.24667 11.90588 0.10323 0.003833 -0.002589 -0.001668
1.81048 12.59884 2.42269 -0.014261 -0.001128 -0.005032
11.07696 13.13266 3.24899 -0.008727 0.003530 -0.003070
10.51555 12.33925 0.97735 0.023115 0.001440 0.006786
1.47357 1.84329 7.60809 0.020471 0.010592 -0.022141
10.92700 12.28603 7.70769 -0.020393 -0.006949 0.020829
9.80855 1.12087 11.93945 -0.007092 0.000271 0.011709
9.16271 1.90124 0.71195 0.023966 0.003959 -0.008057
13.28604 2.69536 1.64312 0.001413 -0.004202 -0.009559
0.48717 1.86620 12.88584 -0.040577 -0.001611 0.007969
8.97143 4.08771 1.18290 -0.013842 -0.003711 0.069047
7.05794 5.27065 2.22962 -0.004399 0.006417 -0.027855
8.49841 4.16031 6.12657 0.003520 -0.001771 -0.047522
10.39643 2.91771 5.07106 -0.026493 0.017564 0.002557
7.26411 9.14625 7.21979 -0.020953 -0.052818 -0.036715
3.14969 6.18657 7.16822 0.012510 0.052019 0.032268
1.12548 10.19789 9.29004 -0.043354 0.028588 0.007137
13.43045 12.19641 9.93651 0.174047 -0.000641 0.014310
3.59075 0.32559 11.53799 0.029143 -0.038146 -0.005841
4.76080 11.74003 11.03320 -0.154547 0.027257 -0.037733
13.22943 3.38259 11.21625 0.017552 -0.035764 -0.055664
11.51058 3.44434 9.42166 0.045114 0.013865 -0.014223
1.17824 5.03453 6.92471 0.011303 0.015032 -0.037690
2.91210 4.42643 8.57967 -0.005592 -0.008009 0.001635
11.82738 7.32529 3.71857 -0.084955 0.059287 0.139586
9.73739 8.46712 8.21702 0.079008 -0.064760 -0.143391
7.80090 10.70419 2.45004 -0.033820 -0.019368 -0.051390
6.37152 12.60199 1.72817 0.098647 0.029795 0.134370
7.85562 1.43304 5.00209 0.035980 -0.010201 0.030217
9.29495 13.06562 5.73133 -0.099809 -0.028505 -0.139188
4.00532 2.71716 3.03769 0.028627 -0.016822 -0.035853
2.83424 3.46539 0.96015 -0.010150 0.016429 0.005019
5.88138 1.54927 12.05040 -0.031694 0.019158 0.024889
7.06942 0.86934 0.62340 0.010598 -0.009916 -0.005773
11.27691 6.66626 10.34184 0.073454 0.040932 0.054629
3.76088 2.89052 12.19897 0.034218 -0.030694 0.042056
-----------------------------------------------------------------------------------
total drift: -0.021017 -0.051801 0.044918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4237263623 eV
energy without entropy= -1428.4774327703 energy(sigma->0) = -1428.44162850
d Force =-0.1714498E+00[-0.458E+00, 0.115E+00] d Energy =-0.1656161E+00-0.583E-02
d Force =-0.9254011E+02[-0.942E+02,-0.909E+02] d Ewald =-0.9252970E+02-0.104E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.165616 1 .order 0.171450 -0.114684 0.457583
(g-gl).g = 0.115E+00 g.g = 0.115E+00 gl.gl = 0.000E+00
g(Force) = 0.115E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.21057 (harmonic = 0.20040) maximal distance =0.00385765
next E = -1428.601471 (d E = -0.01213)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1440911E+00 (-0.1505025E+01)
number of electron 692.0000063 magnetization
augmentation part 29.4764316 magnetization
free energy = -0.142856782714E+04 energy without entropy= -0.142862071517E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.4299102E-01 (-0.6018092E-01)
number of electron 692.0000063 magnetization
augmentation part 29.4712577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
0.9209
free energy = -0.142861081816E+04 energy without entropy= -0.142866364612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.7219857E-02 (-0.1693691E-02)
number of electron 692.0000063 magnetization
augmentation part 29.4654258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
1.0996 1.7444
free energy = -0.142860359830E+04 energy without entropy= -0.142865582392E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.2041184E-02 (-0.1080796E-02)
number of electron 692.0000063 magnetization
augmentation part 29.4608281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
2.2707 1.0420 1.0420
free energy = -0.142860155712E+04 energy without entropy= -0.142865328975E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.4984648E-04 (-0.2342965E-03)
number of electron 692.0000063 magnetization
augmentation part 29.4674087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3544
2.3710 1.1355 1.1355 0.7756
free energy = -0.142860160697E+04 energy without entropy= -0.142865269216E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.4122948E-04 (-0.2292002E-04)
number of electron 692.0000063 magnetization
augmentation part 29.4678063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
2.2953 1.2384 1.2384 0.8581 0.8581
free energy = -0.142860156574E+04 energy without entropy= -0.142865268798E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.2644875E-04 (-0.5657621E-05)
number of electron 692.0000063 magnetization
augmentation part 29.4669390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
2.4628 1.4462 1.4462 0.9335 0.9335 0.6311
free energy = -0.142860153929E+04 energy without entropy= -0.142865243459E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) : 0.1842712E-04 (-0.1134774E-05)
number of electron 692.0000063 magnetization
augmentation part 29.4668996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
2.5756 1.6101 1.6101 0.9811 0.9811 0.9517 0.6339
free energy = -0.142860152086E+04 energy without entropy= -0.142865227544E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.1184856E-04 (-0.1022065E-05)
number of electron 692.0000063 magnetization
augmentation part 29.4669228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
2.5204 2.0031 1.3468 1.3468 1.0424 0.9337 0.9337 0.6336
free energy = -0.142860150901E+04 energy without entropy= -0.142865204421E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) : 0.7665636E-05 (-0.1239504E-05)
number of electron 692.0000063 magnetization
augmentation part 29.4669228 magnetization
free energy = -0.142860150135E+04 energy without entropy= -0.142865178359E+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 -57.1577 2 -55.2374 3 -55.2577 4 -57.1776 5 -55.1015
6 -55.3036 7 -55.3211 8 -55.2092 9 -57.2459 10 -57.2630
11 -55.3405 12 -54.4285 13 -54.3136 14 -55.8580 15 -54.3670
16 -54.4838 17 -55.6863 18 -54.2724 19 -54.3725 20 -55.4187
21 -54.4270 22 -54.2619 23 -57.4407 24 -55.5505 25 -55.5491
26 -57.4842 27 -55.4500 28 -55.5562 29 -55.5244 30 -55.3724
31 -57.4206 32 -57.4647 33 -55.3456 34 -54.1495 35 -54.0991
36 -55.4547 37 -53.9123 38 -54.1688 39 -55.5910 40 -54.1587
41 -54.3230 42 -55.2690 43 -54.2843 44 -54.1452 45 -57.3241
46 -55.3487 47 -55.4289 48 -57.3174 49 -55.2981 50 -55.4981
51 -55.2716 52 -55.2175 53 -56.9626 54 -57.5135 55 -55.3933
56 -54.2276 57 -54.3139 58 -55.7204 59 -54.2005 60 -54.2939
61 -55.9982 62 -54.4040 63 -54.5789 64 -55.4211 65 -54.6839
66 -54.5298 67 -57.2366 68 -55.4086 69 -55.4098 70 -57.2980
71 -55.2511 72 -55.3529 73 -55.4021 74 -55.3317 75 -57.3427
76 -57.1878 77 -55.3319 78 -54.1949 79 -54.2477 80 -55.7701
81 -54.1635 82 -54.2120 83 -56.4672 84 -55.0543 85 -55.0436
86 -56.0596 87 -55.1960 88 -54.6352 89 -57.8825 90 -55.6195
91 -55.6258 92 -57.7352 93 -55.4332 94 -55.4639 95 -55.4430
96 -55.4210 97 -57.3664 98 -57.3160 99 -55.4795 100 -54.5738
101 -54.4611 102 -55.8878 103 -54.3455 104 -54.5497 105 -55.4815
106 -53.8127 107 -53.8736 108 -53.6748 109 -54.0012 110 -54.0675
111 -70.2551 112 -70.5857 113 -70.9028 114 -70.8655 115 -70.6844
116 -70.5764 117 -70.5921 118 -70.6893 119 -71.1926 120 -70.8055
121 -77.2323 122 -75.8652 123 -75.8345 124 -75.9631 125 -76.0165
126 -76.8716 127 -76.1162 128 -76.2058 129 -76.1636 130 -76.1695
131 -77.3164 132 -76.1129 133 -75.9627 134 -75.5482 135 -75.7700
136 -77.1935 137 -75.8730 138 -76.0374 139 -76.0310 140 -75.8975
141 -77.1412 142 -76.6982 143 -76.4547 144 -76.0762 145 -76.0014
146 -37.9409 147 -38.0954 148 -37.6009 149 -37.6132 150 -37.7344
151 -37.7509 152 -37.4694 153 -37.4982 154 -37.7420 155 -37.6366
156 -38.3959 157 -38.2090 158 -37.2880 159 -37.4113 160 -36.9619
161 -37.2798 162 -37.3452 163 -37.4331 164 -37.5872 165 -37.4521
166 -38.2895 167 -38.1186 168 -37.2647 169 -37.7316 170 -37.4272
171 -37.4500 172 -37.6286 173 -37.7270 174 -38.0341 175 -37.8720
176 -38.1722 177 -38.2635 178 -37.2676 179 -37.6693 180 -37.3696
181 -37.1985 182 -37.8779 183 -38.1151 184 -38.1913 185 -37.7520
186 -38.3274 187 -38.3601 188 -37.7031 189 -37.7436 190 -37.6004
191 -37.8144 192 -36.9009 193 -37.0573 194 -37.3474 195 -37.5877
196 -39.8311 197 -36.8285
E-fermi : -0.4088 XC(G=0): -7.3528 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9844 2.00000
2 -22.6366 2.00000
3 -22.6231 2.00000
4 -22.6181 2.00000
5 -22.5963 2.00000
6 -22.5682 2.00000
7 -22.5429 2.00000
8 -22.5336 2.00000
9 -22.4703 2.00000
10 -22.4443 2.00000
11 -22.3967 2.00000
12 -22.3801 2.00000
13 -22.3446 2.00000
14 -22.2725 2.00000
15 -22.2168 2.00000
16 -22.1180 2.00000
17 -22.0988 2.00000
18 -21.9898 2.00000
19 -21.9502 2.00000
20 -21.9068 2.00000
21 -21.8941 2.00000
22 -21.8806 2.00000
23 -21.8007 2.00000
24 -21.7554 2.00000
25 -21.5017 2.00000
26 -20.2573 2.00000
27 -19.9149 2.00000
28 -19.8533 2.00000
29 -19.8491 2.00000
30 -19.7626 2.00000
31 -19.7249 2.00000
32 -19.6904 2.00000
33 -19.6706 2.00000
34 -19.6202 2.00000
35 -19.3510 2.00000
36 -18.1377 2.00000
37 -18.0612 2.00000
38 -17.9600 2.00000
39 -17.9044 2.00000
40 -17.7053 2.00000
41 -17.2653 2.00000
42 -17.1172 2.00000
43 -17.0808 2.00000
44 -16.9604 2.00000
45 -16.8860 2.00000
46 -16.8199 2.00000
47 -16.7445 2.00000
48 -16.6761 2.00000
49 -16.5719 2.00000
50 -16.4004 2.00000
51 -16.0040 2.00000
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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 -3821.10588 101.55836 -2986.38972 -196.30270 2254.77241 1095.40220
Hartree 5993.03409 9647.65581 6517.99886 -319.59782 1154.07364 197.73994
E(xc) -2771.14111 -2772.77042 -2770.79652 0.99472 5.78378 4.83828
Local -10805.10360-18469.59040-12222.67136 542.81775 -3338.66324 -1215.51770
n-local -1258.17611 -1255.82571 -1256.11404 -8.12269 0.18915 -5.07794
augment 137.26707 139.37801 141.00500 -0.37644 2.27863 0.26855
Kinetic 11605.23721 11684.63114 11658.74322 -17.57013 -81.45155 -74.37130
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.1739487 -29.1488379 -22.4101853 1.8426950 -3.0171825 3.2820361
in kB -15.7658660 -19.0104098 -14.6155675 1.2017765 -1.9677586 2.1404919
external PRESSURE = -16.4639478 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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0.398E+02 -.228E+02 0.255E+01 -.439E+02 0.261E+02 -.506E+01 0.412E+01 -.335E+01 0.252E+01 -.524E-03 0.502E-03 -.477E-03
-.238E+02 0.310E+02 -.249E+02 0.280E+02 -.342E+02 0.273E+02 -.424E+01 0.330E+01 -.248E+01 -.224E-03 0.484E-03 -.637E-03
-.268E+01 0.383E+02 -.611E+02 0.282E+01 -.427E+02 0.650E+02 -.126E+00 0.448E+01 -.394E+01 0.200E-03 -.428E-03 0.178E-03
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0.324E+02 -.252E+02 0.330E+02 -.327E+02 0.298E+02 -.366E+02 0.269E+00 -.468E+01 0.367E+01 0.193E-04 -.522E-04 -.730E-03
0.405E+02 -.272E+02 0.345E+02 -.449E+02 0.277E+02 -.384E+02 0.438E+01 -.592E+00 0.391E+01 -.823E-03 -.146E-03 -.710E-03
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-.712E+02 -.893E+01 -.118E+02 0.768E+02 0.912E+01 0.135E+02 -.561E+01 -.191E+00 -.167E+01 0.107E-02 -.109E-02 0.352E-03
0.454E+02 -.285E+02 -.234E+02 -.497E+02 0.301E+02 0.269E+02 0.431E+01 -.156E+01 -.357E+01 -.164E-03 -.125E-03 0.550E-03
0.751E+02 -.209E+01 0.967E+01 -.807E+02 0.170E+01 -.113E+02 0.559E+01 0.386E+00 0.167E+01 -.181E-03 -.262E-03 0.463E-05
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0.480E+02 0.329E+02 -.625E+01 -.526E+02 -.364E+02 0.648E+01 0.465E+01 0.362E+01 -.220E+00 0.104E-03 -.114E-03 0.130E-03
0.655E+02 0.178E+02 0.127E+02 -.696E+02 -.199E+02 -.164E+02 0.416E+01 0.217E+01 0.375E+01 -.247E-03 0.209E-03 -.755E-03
0.653E+02 0.123E+02 -.872E+01 -.709E+02 -.125E+02 0.103E+02 0.557E+01 0.237E+00 -.156E+01 -.204E-03 0.344E-03 -.130E-03
-.621E+02 -.322E+02 -.494E+02 0.662E+02 0.339E+02 0.532E+02 -.402E+01 -.168E+01 -.383E+01 0.231E-03 0.588E-03 -.734E-04
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0.113E+02 -.722E+01 0.423E+02 -.105E+02 0.752E+01 -.482E+02 -.760E+00 -.308E+00 0.588E+01 -.101E-03 0.605E-03 -.995E-04
0.482E+02 -.338E+02 0.470E+02 -.520E+02 0.366E+02 -.503E+02 0.383E+01 -.284E+01 0.330E+01 -.345E-03 0.753E-03 0.219E-03
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0.553E+02 0.320E+02 0.181E+02 -.601E+02 -.353E+02 -.182E+02 0.482E+01 0.339E+01 0.111E+00 0.328E-03 0.964E-03 0.156E-03
0.412E+02 0.309E+02 0.385E+02 -.444E+02 -.353E+02 -.408E+02 0.319E+01 0.443E+01 0.242E+01 0.108E-02 0.105E-03 -.446E-04
0.477E+02 0.295E+02 0.112E+02 -.536E+02 -.295E+02 -.120E+02 0.587E+01 0.356E-01 0.827E+00 0.152E-02 -.509E-03 -.327E-03
-.453E+02 -.330E+02 -.474E+02 0.481E+02 0.372E+02 0.501E+02 -.278E+01 -.426E+01 -.276E+01 -.282E-03 -.109E-02 -.125E-02
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0.674E+01 -.259E+02 -.575E+02 -.844E+01 0.275E+02 0.627E+02 0.171E+01 -.166E+01 -.516E+01 0.321E-03 0.533E-03 -.505E-03
0.732E+02 0.118E+02 0.130E-01 -.789E+02 -.126E+02 0.111E+01 0.572E+01 0.811E+00 -.112E+01 0.129E-03 0.248E-03 -.123E-03
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-.413E+02 -.187E+02 0.138E+02 0.470E+02 0.198E+02 -.148E+02 -.576E+01 -.112E+01 0.980E+00 0.244E-03 0.336E-03 0.755E-05
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0.241E+02 -.180E+02 -.568E+02 -.264E+02 0.193E+02 0.620E+02 0.240E+01 -.139E+01 -.520E+01 -.249E-03 -.150E-03 -.797E-04
0.228E+02 0.495E+02 0.546E+02 -.228E+02 -.544E+02 -.576E+02 0.383E-01 0.501E+01 0.296E+01 -.102E-02 -.717E-03 0.410E-03
0.380E+02 0.213E+02 0.613E+02 -.415E+02 -.219E+02 -.658E+02 0.351E+01 0.631E+00 0.462E+01 -.808E-03 -.964E-03 0.265E-03
-.148E+00 -.462E+02 -.369E+02 0.510E-01 0.512E+02 0.398E+02 0.120E+00 -.504E+01 -.291E+01 -.400E-03 0.123E-04 0.101E-02
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0.379E+02 -.161E+02 -.447E+02 -.400E+02 0.175E+02 0.500E+02 0.209E+01 -.136E+01 -.533E+01 0.587E-05 0.385E-03 0.722E-03
0.440E+02 -.296E+02 -.180E+02 -.488E+02 0.326E+02 0.184E+02 0.482E+01 -.309E+01 -.425E+00 -.210E-03 0.894E-03 -.272E-03
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-.397E+02 0.359E+02 0.207E+02 0.446E+02 -.388E+02 -.212E+02 -.493E+01 0.293E+01 0.466E+00 -.169E-03 -.244E-03 -.274E-03
0.560E+02 0.243E+01 0.316E+02 -.616E+02 -.426E+01 -.359E+02 0.558E+01 0.185E+01 0.430E+01 0.504E-03 -.374E-05 -.491E-04
0.947E+01 -.183E+02 0.177E+02 -.124E+02 0.201E+02 -.226E+02 0.289E+01 -.184E+01 0.484E+01 -.266E-03 0.794E-04 -.104E-02
-----------------------------------------------------------------------------------------------
0.900E+01 0.416E+01 0.603E+02 0.250E-11 -.711E-13 -.137E-11 -.904E+01 -.421E+01 -.603E+02 0.136E-01 -.156E-01 -.522E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60010 6.02023 11.86721 0.087996 0.241841 -0.062828
0.29688 6.72378 12.46455 0.020898 0.007346 0.021866
0.38459 8.00252 11.88784 -0.013004 -0.021352 0.018385
12.77406 8.12079 10.85579 0.017802 -0.168380 0.116666
1.30692 8.95066 12.32433 -0.020382 -0.088793 0.026810
2.11933 8.53108 13.37348 -0.016466 -0.000664 -0.019977
2.04535 7.24280 0.46041 0.008601 0.041581 0.008895
1.13822 6.28563 0.01360 0.020587 0.094882 -0.020920
2.89825 7.20792 1.67802 -0.013620 0.197061 -0.102030
3.01564 9.36652 0.74388 -0.066438 -0.287166 0.033734
3.66049 9.11223 3.11012 -0.008497 -0.011865 0.004153
4.59248 10.14089 3.25169 -0.002203 -0.002508 0.000302
4.67753 10.85681 4.44885 -0.040693 -0.036473 -0.002683
3.82261 10.51991 5.49782 0.007692 0.034191 -0.001350
2.89555 9.47573 5.36422 0.008612 0.025184 0.020599
2.81316 8.77144 4.17517 0.043193 0.047751 0.015548
4.46436 12.33157 7.01669 0.025799 0.012489 0.003990
5.85441 12.43487 7.04788 -0.036085 0.040476 0.029838
6.43442 0.03117 7.61990 0.007408 0.009639 0.015838
5.62602 1.04372 8.14605 -0.025707 0.008814 -0.005883
4.23181 0.94745 8.07039 0.032872 -0.038089 -0.015893
3.65908 13.35884 7.50218 -0.012179 -0.019686 -0.002469
7.18236 2.07131 9.84240 -0.094461 0.207695 -0.026571
7.29885 3.44857 10.41414 0.007331 0.030903 0.034204
6.33826 4.26651 9.80610 0.014026 -0.056593 -0.007892
5.65265 3.46567 8.76515 0.039345 -0.042947 0.033731
6.13271 5.60110 10.15919 0.023694 -0.058719 -0.009970
7.00700 6.08793 11.12548 -0.005899 -0.030936 -0.030332
7.98768 5.27772 11.70860 0.001486 0.064353 0.001503
8.15867 3.92917 11.39827 -0.016330 0.065083 0.001567
8.84124 6.13608 12.56280 -0.021890 0.034091 -0.043693
7.19817 7.48836 11.61034 0.086721 -0.176179 0.005969
9.26126 8.60631 12.55391 0.026064 -0.032876 -0.010227
10.26703 8.54669 0.05652 0.000316 0.039323 -0.045149
11.25621 9.52384 0.08432 0.008391 0.008110 0.006831
11.22588 10.58293 12.64808 -0.028155 -0.017851 -0.001913
10.18794 10.68855 11.72020 0.004396 -0.051520 0.038116
9.20865 9.69878 11.66871 -0.005998 -0.021510 -0.011374
12.58055 12.03268 0.42460 -0.006743 -0.012169 0.000228
0.44967 12.16590 0.79961 -0.005276 -0.004145 -0.001142
0.76805 12.56526 2.10366 0.002137 -0.001851 -0.006407
13.20826 12.86531 2.99601 -0.002060 0.002746 0.008537
11.87391 12.83981 2.56645 0.005107 0.001755 -0.004753
11.55514 12.40976 1.29443 -0.002568 0.001029 -0.001715
12.55669 12.37828 5.29008 0.110498 0.173044 0.051464
12.61119 13.09789 6.57080 0.002415 -0.004689 0.011861
0.19274 0.48458 6.50552 -0.007899 -0.016008 -0.013754
0.67541 0.53877 5.07982 -0.095203 -0.095846 0.043962
0.61232 1.17912 7.63897 -0.026304 -0.027194 -0.018683
13.31533 0.97158 8.78923 -0.009355 0.009237 -0.024174
12.15310 0.20320 8.76481 0.006363 -0.001634 0.012399
11.78705 12.95524 7.67662 0.034276 0.028279 0.004390
11.45849 0.30884 10.06056 0.029135 0.026094 -0.003930
0.04694 1.50110 10.20305 -0.019720 0.008676 -0.015187
11.92456 1.48152 12.21790 -0.007112 -0.005918 -0.001990
10.57480 1.49451 12.61625 -0.000108 -0.000080 0.007097
10.21083 1.94054 0.41528 -0.010008 -0.000374 0.001655
11.18250 2.40721 1.30251 -0.001343 -0.001773 -0.004549
12.52754 2.37509 0.92703 -0.005094 -0.002149 -0.001130
12.89948 1.90374 13.14167 0.002851 -0.000343 -0.007698
9.78815 3.40192 3.06320 -0.016297 0.008846 0.005868
8.84034 4.04952 2.26163 -0.001031 0.004783 -0.003678
7.77360 4.73397 2.85280 0.010116 -0.001337 0.025324
7.64414 4.77661 4.24029 0.011913 0.040999 0.005355
8.58809 4.11219 5.03852 -0.012151 0.012864 0.005801
9.64852 3.42400 4.45978 -0.020482 0.010393 -0.016585
5.40886 5.40391 5.40574 0.105895 0.170856 0.066802
5.13538 6.55174 6.35430 -0.009438 0.010158 0.024765
6.24456 7.40930 6.34481 -0.004041 -0.040953 -0.019779
7.18791 6.91822 5.31470 -0.066280 -0.064343 0.015622
6.39234 8.49338 7.21143 -0.028379 -0.039341 -0.023915
5.32286 8.70296 8.07235 0.013803 -0.013951 -0.015634
4.16941 7.91416 8.03277 0.003537 0.041221 0.014956
4.04279 6.80646 7.18602 0.020706 0.042073 0.020881
3.16664 8.54240 8.94270 0.038576 0.061679 0.005626
5.12664 9.80837 9.04781 -0.099362 -0.122240 -0.062394
3.06347 10.84428 10.01726 -0.032897 0.017888 -0.012502
1.69805 10.99983 9.74588 0.026988 0.031201 0.020999
1.03081 12.17351 10.09714 -0.016194 0.013067 -0.008424
1.73239 13.25875 10.63680 0.023651 -0.039153 -0.022542
3.06394 13.06059 11.02436 -0.035081 -0.032407 -0.027410
3.71987 11.85915 10.74091 0.005630 -0.010529 -0.016293
1.49181 3.66440 10.05622 0.009348 -0.022012 -0.003311
0.09223 3.08240 10.20709 0.002863 -0.058861 -0.013810
12.56768 3.61225 9.21830 -0.006442 -0.022429 -0.011841
12.96569 4.32920 8.14093 -0.025268 0.024152 -0.019719
0.90479 4.55502 7.86395 -0.008343 -0.009471 0.002967
1.85973 4.20961 8.75763 -0.000842 -0.001595 -0.006331
11.07753 5.90142 7.92915 -0.005186 0.041171 -0.013725
10.87040 7.03275 7.01413 0.028053 -0.016106 -0.005335
11.51634 6.74536 5.80118 -0.011465 0.022277 0.014368
12.30442 5.49507 5.98913 -0.054301 0.072672 0.021085
11.39156 7.57585 4.68760 -0.009215 0.014423 0.005342
10.63427 8.72669 4.90167 -0.028519 0.020294 0.022149
10.11089 9.06113 6.15411 0.006193 -0.024010 -0.009677
10.18907 8.22022 7.25441 0.002269 -0.022800 -0.003445
9.33492 10.31565 6.02959 0.041223 -0.072498 -0.023113
10.10099 9.71561 3.92299 -0.000573 0.000420 0.022442
8.61691 11.75507 4.14709 -0.008684 -0.004179 -0.010717
7.82132 11.64181 3.00028 0.001228 0.059646 0.046288
7.02746 12.71739 2.59121 -0.011212 0.009100 0.001649
7.02949 0.37049 3.33741 0.027517 -0.025676 0.019653
7.87041 0.49709 4.45094 -0.003681 -0.060084 -0.039601
8.66327 12.97029 4.84869 0.009005 -0.022465 0.013094
5.58225 1.73845 1.94378 0.010584 -0.019464 0.000754
4.39425 2.46916 2.04871 0.009478 -0.004415 0.007281
3.75260 2.88273 0.88338 0.026388 -0.011729 0.000663
4.27915 2.56248 13.09837 -0.001246 -0.001711 0.007189
5.46277 1.82749 13.01787 -0.001000 -0.002555 0.000744
6.13481 1.42166 0.70019 -0.030005 0.008978 -0.002038
12.06188 6.91936 10.95137 -0.016918 -0.005628 -0.018432
3.39781 8.53305 1.83569 0.018455 0.004964 0.037928
6.18621 2.16026 8.83301 -0.013382 0.009238 -0.014730
8.40264 7.47917 12.36125 0.032786 -0.014367 -0.032325
13.38890 13.08051 4.39503 0.006154 -0.008299 -0.017406
12.28257 1.05879 10.90306 -0.010455 0.024750 -0.000659
6.72047 5.66042 4.89683 0.041573 0.014430 0.012311
3.76762 9.71539 9.48124 -0.022816 0.018490 0.002268
12.04627 5.06303 7.33563 -0.023512 0.058367 -0.003863
9.31081 10.63075 4.66640 0.018693 0.014367 0.024043
3.78424 11.15232 6.71854 0.005829 0.067270 0.009366
12.17700 4.89820 12.11211 -0.003289 0.006771 -0.013924
12.53118 9.02923 10.07472 -0.024557 -0.036843 -0.006654
3.09887 6.27438 2.43861 0.024274 0.032837 0.035940
3.32181 10.53939 0.60557 -0.003762 0.001479 0.002924
12.25462 11.53194 12.64066 -0.041567 -0.065940 0.036255
7.76350 1.05585 10.18110 0.022960 0.007137 0.036310
4.79728 3.84366 7.97669 0.002044 -0.031268 -0.010380
9.75942 5.77324 13.27978 0.003879 0.044028 0.014480
6.48661 8.45890 11.40178 -0.014931 -0.019331 -0.029034
10.93537 2.78373 2.61560 -0.034161 0.014035 -0.023207
11.94937 11.34432 5.05024 -0.005716 -0.017738 -0.014841
1.50150 1.27770 4.57781 0.006621 -0.005497 -0.024909
10.35066 13.38047 10.31132 0.007837 -0.000003 0.022776
2.25379 3.73835 11.02693 -0.004465 -0.009458 -0.015115
1.23394 1.01575 10.84020 0.011159 -0.086434 -0.043503
4.71220 4.45370 5.11928 -0.029353 -0.009366 0.001680
8.18095 7.47907 4.87380 0.010288 -0.025078 -0.022883
2.02859 8.14059 9.15344 -0.014297 0.026196 0.022271
5.93771 10.64902 9.38770 0.015607 -0.001927 -0.012175
6.20187 1.44671 3.14714 0.036332 -0.086660 -0.020248
10.52377 5.69388 9.00734 0.002141 -0.000448 -0.005032
13.05568 4.93097 5.21376 -0.008970 0.012306 -0.019211
8.77984 10.93580 6.93295 0.009727 -0.019012 0.019941
10.24216 9.73437 2.71544 0.001680 0.004965 0.001182
1.34959 9.96222 11.91825 -0.015921 -0.105925 0.029946
1.04233 5.29497 0.46602 0.021764 0.100910 -0.031619
5.22876 10.41389 2.41144 -0.022113 -0.018640 0.013625
5.38408 11.68205 4.54420 -0.042219 -0.060575 -0.014652
2.21684 9.25633 6.18986 0.018356 0.016167 -0.007085
2.07371 7.97672 4.05914 0.039454 0.055359 0.016919
6.49656 11.62509 6.70148 -0.020659 0.078392 0.035192
7.51921 0.08855 7.70627 -0.029349 -0.003512 0.003481
3.60901 1.73380 8.49612 0.020070 -0.068627 -0.035487
2.58061 13.21508 7.49500 0.027899 0.014647 0.005469
5.36999 6.22359 9.68925 0.042590 -0.061822 0.007398
8.93749 3.31673 11.85765 -0.038852 0.065936 -0.004257
10.28911 7.73315 0.77696 0.017305 0.066327 -0.045992
12.03259 9.47847 0.84805 -0.019667 0.008562 -0.025247
10.14407 11.54198 11.04240 -0.009887 -0.072066 0.038436
8.40449 9.78936 10.93815 0.019344 -0.012887 0.012232
1.24668 11.90589 0.10282 0.000384 -0.000695 0.008285
1.81029 12.59889 2.42270 0.000752 -0.001268 -0.001351
11.07654 13.13284 3.24947 0.007178 -0.003043 -0.010743
10.51543 12.33920 0.97740 0.007751 0.001253 0.000477
1.47530 1.84472 7.60845 -0.031695 -0.027418 -0.012114
10.92473 12.28411 7.70738 0.042834 0.038496 0.010891
9.80844 1.12077 11.93904 0.000975 0.002107 0.011218
9.16318 1.90124 0.71199 -0.004381 0.000949 -0.002639
13.28605 2.69551 1.64333 0.000046 -0.004114 -0.006438
0.48662 1.86631 12.88590 0.002651 -0.002770 0.000510
8.97142 4.08789 1.18312 -0.002657 -0.004537 0.010126
7.05658 5.27168 2.22891 0.027237 -0.019985 0.008824
8.49851 4.16031 6.12658 -0.001405 -0.000399 -0.010538
10.39755 2.91678 5.07174 -0.028880 0.022935 -0.013507
7.26577 9.14802 7.22038 -0.038670 -0.047716 -0.019783
3.14843 6.18483 7.16756 0.028660 0.047060 0.020446
1.12449 10.19463 9.28842 0.011404 0.073453 0.034909
13.43105 12.19627 9.93690 0.024773 0.002694 -0.004957
3.59144 0.32879 11.53967 -0.007983 -0.074181 -0.035941
4.76071 11.73993 11.03313 -0.031048 0.007716 -0.006526
13.22929 3.38337 11.21650 0.006749 -0.023513 -0.017096
11.51046 3.44413 9.42173 0.012140 0.007293 -0.004445
1.17877 5.03533 6.92351 -0.008738 -0.013392 0.016987
2.91247 4.42675 8.57958 -0.008780 -0.008280 0.002121
11.82779 7.32496 3.71881 -0.026450 0.019480 0.025006
9.73718 8.46754 8.21673 0.021407 -0.022488 -0.024830
7.80160 10.69932 2.44801 -0.021445 0.097544 0.031594
6.37138 12.60176 1.72807 0.024271 0.010995 0.030964
7.85489 1.43723 5.00404 0.022833 -0.089337 -0.034135
9.29482 13.06602 5.73107 -0.018768 -0.014191 -0.024629
4.00489 2.71724 3.03766 0.015054 -0.005233 -0.007077
2.83256 3.46607 0.96010 0.032928 -0.010794 0.001998
5.88184 1.54897 12.05004 -0.016252 0.010257 0.012935
7.07102 0.86844 0.62328 -0.030981 0.016624 0.001422
11.27685 6.66602 10.34201 0.016949 0.013749 0.008054
3.76072 2.89098 12.19888 0.010591 -0.016071 0.010762
-----------------------------------------------------------------------------------
total drift: -0.032826 -0.057549 0.035091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6015013474 eV
energy without entropy= -1428.6517835931 energy(sigma->0) = -1428.61826210
d Force = 0.1806859E+00[ 0.142E-03, 0.361E+00] d Energy = 0.1777750E+00 0.291E-02
d Force = 0.7332067E+02[ 0.723E+02, 0.743E+02] d Ewald = 0.7331550E+02 0.517E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5655586E-02 (-0.4413624E+00)
number of electron 692.0000069 magnetization
augmentation part 29.4879760 magnetization
free energy = -0.142860716460E+04 energy without entropy= -0.142865701908E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.9511917E-02 (-0.1294358E-01)
number of electron 692.0000069 magnetization
augmentation part 29.4794132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7943
0.7943
free energy = -0.142861667652E+04 energy without entropy= -0.142866574694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1574436E-02 (-0.4488114E-03)
number of electron 692.0000069 magnetization
augmentation part 29.4890952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
0.8933 1.5755
free energy = -0.142861510208E+04 energy without entropy= -0.142866441239E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1518287E-03 (-0.3942802E-03)
number of electron 692.0000069 magnetization
augmentation part 29.4908994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
2.1740 0.8636 0.8636
free energy = -0.142861495025E+04 energy without entropy= -0.142866415606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) : 0.2085332E-04 (-0.4971096E-04)
number of electron 692.0000069 magnetization
augmentation part 29.4889022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.3852 0.9263 0.9263 0.7715
free energy = -0.142861492940E+04 energy without entropy= -0.142866422228E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.3979971E-05 (-0.1284121E-04)
number of electron 692.0000069 magnetization
augmentation part 29.4883638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
2.4036 1.0323 1.0323 0.8037 0.8037
free energy = -0.142861492542E+04 energy without entropy= -0.142866400298E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) : 0.5933667E-05 (-0.1735265E-05)
number of electron 692.0000069 magnetization
augmentation part 29.4883638 magnetization
free energy = -0.142861491949E+04 energy without entropy= -0.142866398845E+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 -55.2404 3 -55.2583 4 -57.1730 5 -55.1064
6 -55.3078 7 -55.3244 8 -55.2120 9 -57.2460 10 -57.2642
11 -55.3736 12 -54.4504 13 -54.3338 14 -55.8820 15 -54.3910
16 -54.5053 17 -55.6919 18 -54.2677 19 -54.3707 20 -55.4233
21 -54.4242 22 -54.2584 23 -57.4364 24 -55.5517 25 -55.5481
26 -57.4789 27 -55.4498 28 -55.5574 29 -55.5219 30 -55.3718
31 -57.4143 32 -57.4600 33 -55.3422 34 -54.1416 35 -54.0883
36 -55.4494 37 -53.9025 38 -54.1619 39 -55.5936 40 -54.1600
41 -54.3258 42 -55.2732 43 -54.2851 44 -54.1439 45 -57.3149
46 -55.3476 47 -55.4279 48 -57.3094 49 -55.2978 50 -55.4984
51 -55.2705 52 -55.2159 53 -56.9613 54 -57.5169 55 -55.3933
56 -54.2250 57 -54.3119 58 -55.7209 59 -54.2004 60 -54.2951
61 -55.9982 62 -54.4008 63 -54.5780 64 -55.4256 65 -54.6839
66 -54.5270 67 -57.2374 68 -55.4131 69 -55.4102 70 -57.2934
71 -55.2536 72 -55.3576 73 -55.4040 74 -55.3345 75 -57.3400
76 -57.1855 77 -55.3277 78 -54.1866 79 -54.2363 80 -55.7649
81 -54.1514 82 -54.2049 83 -56.4748 84 -55.0616 85 -55.0495
86 -56.0658 87 -55.1976 88 -54.6379 89 -57.8831 90 -55.6163
91 -55.6242 92 -57.7333 93 -55.4308 94 -55.4616 95 -55.4412
96 -55.4177 97 -57.3585 98 -57.3107 99 -55.4692 100 -54.5615
101 -54.4472 102 -55.8814 103 -54.3301 104 -54.5371 105 -55.4829
106 -53.8146 107 -53.8727 108 -53.6738 109 -53.9979 110 -54.0651
111 -70.2972 112 -70.6368 113 -70.9202 114 -70.8787 115 -70.7034
116 -70.5839 117 -70.6201 118 -70.7046 119 -71.1982 120 -70.7983
121 -77.2540 122 -75.8384 123 -75.8098 124 -75.9381 125 -75.9915
126 -76.8746 127 -76.0947 128 -76.1898 129 -76.1490 130 -76.1528
131 -77.3174 132 -76.0863 133 -75.9398 134 -75.5420 135 -75.7783
136 -77.1872 137 -75.8563 138 -76.0170 139 -76.0196 140 -75.8802
141 -77.1431 142 -76.6978 143 -76.4471 144 -76.0641 145 -75.9951
146 -37.9656 147 -38.1081 148 -37.6192 149 -37.6481 150 -37.7552
151 -37.7751 152 -37.4823 153 -37.4987 154 -37.7528 155 -37.6415
156 -38.3998 157 -38.2073 158 -37.2945 159 -37.4131 160 -36.9695
161 -37.2744 162 -37.3459 163 -37.4333 164 -37.5899 165 -37.4530
166 -38.2964 167 -38.1254 168 -37.2615 169 -37.7307 170 -37.4259
171 -37.4470 172 -37.6257 173 -37.7345 174 -38.0374 175 -37.8738
176 -38.1745 177 -38.2661 178 -37.2786 179 -37.6672 180 -37.3780
181 -37.1937 182 -37.8758 183 -38.1190 184 -38.2003 185 -37.7568
186 -38.3187 187 -38.3496 188 -37.7162 189 -37.7414 190 -37.6082
191 -37.8062 192 -36.9020 193 -37.0628 194 -37.3503 195 -37.5919
196 -39.8816 197 -36.8291
E-fermi : -0.4091 XC(G=0): -7.3500 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9898 2.00000
2 -22.6333 2.00000
3 -22.6285 2.00000
4 -22.6218 2.00000
5 -22.6102 2.00000
6 -22.5651 2.00000
7 -22.5573 2.00000
8 -22.5256 2.00000
9 -22.4611 2.00000
10 -22.4356 2.00000
11 -22.3938 2.00000
12 -22.3824 2.00000
13 -22.3385 2.00000
14 -22.2905 2.00000
15 -22.2192 2.00000
16 -22.0872 2.00000
17 -22.0783 2.00000
18 -21.9783 2.00000
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22 -21.8442 2.00000
23 -21.7990 2.00000
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25 -21.5120 2.00000
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29 -19.8478 2.00000
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104 -10.9883 2.00000
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116 -10.2649 2.00000
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118 -10.2008 2.00000
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120 -10.1096 2.00000
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123 -9.9204 2.00000
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148 -8.0694 2.00000
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150 -7.9000 2.00000
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164 -7.2148 2.00000
165 -7.1997 2.00000
166 -7.1602 2.00000
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168 -7.1256 2.00000
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170 -7.0827 2.00000
171 -7.0591 2.00000
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275 -4.0814 2.00000
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282 -3.5651 2.00000
283 -3.4449 2.00000
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285 -3.4245 2.00000
286 -3.4089 2.00000
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290 -2.9856 2.00000
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342 -0.9044 2.00257
343 -0.7326 2.04452
344 -0.6602 2.07063
345 -0.5676 1.97627
346 -0.5452 1.90601
347 0.4896 -0.00000
348 0.5922 -0.00000
349 0.7880 -0.00000
350 0.8470 -0.00000
351 1.0193 -0.00000
352 1.1450 -0.00000
353 1.5977 -0.00000
354 1.6120 -0.00000
355 1.7623 -0.00000
356 1.7885 -0.00000
357 1.8464 -0.00000
358 1.9072 -0.00000
359 1.9194 -0.00000
360 2.1106 -0.00000
361 2.1705 -0.00000
362 2.6768 -0.00000
363 2.9162 -0.00000
364 3.0097 -0.00000
365 3.0211 -0.00000
366 3.0750 -0.00000
367 3.1644 -0.00000
368 3.1844 -0.00000
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370 3.2999 -0.00000
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379 3.6827 -0.00000
380 3.7665 -0.00000
381 3.8073 -0.00000
382 3.9829 -0.00000
383 4.0695 -0.00000
384 4.1707 -0.00000
385 4.3982 -0.00000
386 4.5534 -0.00000
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392 4.7449 -0.00000
393 4.7863 -0.00000
394 4.8151 -0.00000
395 4.8589 -0.00000
396 4.9308 0.00000
397 4.9516 0.00000
398 4.9799 0.00000
399 5.0003 0.00000
400 5.0266 0.00000
401 5.0399 0.00000
402 5.0856 0.00000
403 5.0930 0.00000
404 5.1258 0.00000
405 5.2128 0.00000
406 5.2401 0.00000
407 5.3671 0.00000
408 5.4128 0.00000
409 5.4646 0.00000
410 5.5290 0.00000
411 5.5975 0.00000
412 5.6634 0.00000
413 5.6988 0.00000
414 5.7930 0.00000
415 5.8665 0.00000
416 5.9377 0.00000
417 5.9804 0.00000
418 6.0689 0.00000
419 6.1426 0.00000
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426 6.4239 0.00000
427 6.5059 0.00000
428 6.5539 0.00000
429 6.5872 0.00000
430 6.6616 0.00000
431 6.6886 0.00000
432 6.7045 0.00000
433 6.7222 0.00000
434 6.7758 0.00000
435 6.7859 0.00000
436 6.8405 0.00000
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438 6.9048 0.00000
439 6.9257 0.00000
440 6.9844 0.00000
441 6.9973 0.00000
442 7.0177 0.00000
443 7.0688 0.00000
444 7.1175 0.00000
445 7.1434 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 0.005 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.423 -0.008 0.004
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0.007 0.009 -0.008 8.402 -0.004 0.013 -18.584 0.011
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total augmentation occupancy for first ion, spin component: 1
9.116 -4.352 -0.440 -0.035 -0.314 -0.103 -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 -3818.24204 134.49402 -2977.33561 -196.71197 2268.46989 1103.93693
Hartree 6001.88113 9668.47523 6529.32586 -320.30940 1160.23397 202.60077
E(xc) -2771.93724 -2773.53039 -2771.57557 0.99271 5.81066 4.84820
Local -10817.40277-18520.65271-12243.34799 543.88869 -3357.28579 -1228.39709
n-local -1259.32859 -1257.39698 -1257.17001 -8.20799 0.17973 -5.06814
augment 137.17183 139.29620 140.91991 -0.36050 2.27863 0.27290
Kinetic 11610.08079 11691.41486 11662.27631 -17.04526 -82.48218 -74.74950
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9625191 -22.0853955 -21.0927110 2.2462656 -2.7950950 3.4440663
in kB -14.3236067 -14.4037448 -13.7563317 1.4649788 -1.8229166 2.2461654
external PRESSURE = -14.1612277 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.844E+01 0.453E+01 0.598E+02 -.446E-12 0.426E-13 0.995E-13 -.849E+01 -.456E+01 -.598E+02 0.134E-01 -.230E-01 -.289E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60253 6.02793 11.86469 0.000693 -0.142820 0.075770
0.29777 6.72567 12.46473 0.034350 -0.055030 0.062482
0.38421 8.00023 11.88977 -0.032364 0.058455 -0.053500
12.77386 8.11449 10.85938 0.012340 0.137806 -0.063409
1.30510 8.94671 12.32464 0.049451 -0.034965 0.065892
2.11873 8.52949 13.37346 -0.033046 0.048797 -0.067920
2.04553 7.24622 0.46000 0.011030 -0.064713 0.046838
1.13994 6.29020 0.01337 -0.030028 0.017791 -0.031654
2.89854 7.21532 1.67568 0.008496 -0.144573 0.099849
3.01399 9.35736 0.74532 0.024956 0.164206 -0.039023
3.66114 9.11268 3.11045 -0.049403 -0.040407 0.023442
4.59145 10.13999 3.25203 0.052339 0.037792 -0.034753
4.67594 10.85526 4.44825 -0.042084 -0.035420 0.010258
3.82202 10.52066 5.49765 0.052037 0.118357 0.091283
2.89697 9.47793 5.36507 -0.056300 -0.036374 0.028435
2.81493 8.77359 4.17632 0.037087 0.036184 0.003296
4.46383 12.33236 7.01712 0.123352 0.040650 -0.001170
5.85424 12.43783 7.04993 -0.116990 -0.043820 -0.022103
6.43331 0.03119 7.62049 0.091702 0.087824 0.051690
5.62593 1.04364 8.14549 -0.041631 0.030320 0.019931
4.23204 0.94453 8.06909 0.099369 0.059568 0.030207
3.66017 13.35808 7.50219 -0.100169 -0.025227 -0.010276
7.17974 2.07808 9.84234 0.056696 -0.097047 0.037773
7.29872 3.44990 10.41541 0.020346 0.081284 0.050899
6.33901 4.26481 9.80621 -0.006574 -0.082218 -0.037835
5.65402 3.46352 8.76625 -0.070928 0.032048 -0.061896
6.13385 5.59609 10.15779 0.013400 0.122061 0.052146
7.00718 6.08659 11.12432 -0.023490 -0.072369 -0.056893
7.98780 5.27997 11.70829 0.007520 0.055070 0.011890
8.15796 3.93456 11.39914 0.002571 -0.121700 -0.040503
8.84083 6.13779 12.56096 0.069922 -0.001230 0.042070
7.20043 7.48247 11.61008 -0.023388 0.044482 -0.048223
9.26209 8.60526 12.55223 0.035727 -0.038522 0.027894
10.26824 8.54912 0.05491 -0.086083 -0.038165 -0.070102
11.25568 9.52467 0.08343 0.057172 -0.026609 0.078855
11.22530 10.58120 12.64945 -0.074704 0.032985 -0.074531
10.18702 10.68562 11.72140 0.066309 -0.012388 0.062071
9.20931 9.69742 11.66904 -0.074654 -0.041810 -0.057843
12.57987 12.03205 0.42461 0.011022 -0.022949 0.012712
0.44958 12.16572 0.79971 -0.030374 -0.011902 -0.023568
0.76805 12.56513 2.10325 -0.002221 0.007509 0.026263
13.20820 12.86541 2.99620 0.001566 -0.010107 -0.029494
11.87400 12.83986 2.56606 0.022520 0.008802 0.018797
11.55529 12.40988 1.29449 -0.008591 -0.002779 -0.014456
12.56008 12.38312 5.29142 -0.061993 -0.082224 -0.024803
12.61207 13.09812 6.57120 -0.025668 0.011226 0.053563
0.19187 0.48341 6.50493 0.027261 0.016934 0.009748
0.67237 0.53550 5.08087 0.085648 0.070085 -0.068553
0.61131 1.17776 7.63742 -0.029403 -0.006459 0.032290
13.31420 0.97177 8.78819 0.041893 0.036197 -0.019483
12.15391 0.20311 8.76495 -0.023797 0.015479 0.047223
11.78845 12.95677 7.67759 0.026670 -0.011992 -0.045363
11.45929 0.31011 10.06086 -0.013739 -0.015482 -0.010755
0.04565 1.50206 10.20225 0.031339 -0.083956 -0.022207
11.92447 1.48119 12.21782 -0.024808 0.011505 0.016545
10.57450 1.49457 12.61689 0.020124 -0.010127 -0.024110
10.21060 1.94053 0.41526 -0.021042 -0.000594 0.009065
11.18219 2.40701 1.30211 0.000128 0.010534 0.001507
12.52751 2.37490 0.92673 -0.019344 0.002825 0.014869
12.89925 1.90376 13.14140 0.024675 -0.006313 -0.016440
9.78738 3.40238 3.06279 -0.020569 0.007319 0.028444
8.84009 4.04987 2.26216 0.002503 -0.001799 -0.040776
7.77437 4.73377 2.85339 -0.011533 0.023382 0.063439
7.64490 4.77881 4.24128 0.021481 -0.004465 -0.054620
8.58763 4.11276 5.03822 -0.021254 0.027232 0.039222
9.64690 3.42487 4.45956 0.017051 -0.013447 -0.048010
5.41189 5.40924 5.40809 -0.087517 -0.126343 -0.022114
5.13549 6.55236 6.35535 -0.028026 0.024867 0.046382
6.24402 7.40754 6.34439 0.016043 -0.015837 -0.025241
7.18594 6.91517 5.31458 0.092579 0.092921 0.004126
6.39120 8.49046 7.20914 -0.014622 0.048366 0.057838
5.32291 8.70230 8.07204 0.029491 -0.043912 -0.065029
4.16995 7.91592 8.03295 -0.045287 0.037238 0.043080
4.04359 6.80945 7.18791 0.003647 -0.042078 -0.039652
3.16746 8.54546 8.94329 -0.063670 -0.013691 0.005742
5.12379 9.80423 9.04542 0.054491 0.108335 0.044774
3.06301 10.84550 10.01699 -0.051528 -0.004554 -0.024896
1.69772 11.00263 9.74710 0.106339 -0.069093 -0.009628
1.03181 12.17365 10.09675 -0.132903 0.029517 -0.016779
1.73211 13.25660 10.63506 0.077250 -0.003064 0.005269
3.06359 13.05784 11.02302 -0.087767 0.034700 -0.022826
3.71861 11.85935 10.73980 0.103034 -0.071153 -0.003060
1.49221 3.66326 10.05574 -0.008627 -0.034031 -0.011931
0.09230 3.07874 10.20620 0.022778 0.032793 -0.002450
12.56779 3.61143 9.21703 -0.020827 -0.032218 0.008913
12.96395 4.32991 8.14067 0.016913 0.049352 -0.054950
0.90489 4.55460 7.86396 -0.077680 -0.012182 0.014250
1.85949 4.20953 8.75718 -0.003392 -0.016618 0.019874
11.07715 5.90357 7.92869 0.001043 0.004479 0.010079
10.87118 7.03277 7.01471 0.022307 -0.005444 -0.052035
11.51599 6.74656 5.80123 -0.019978 0.036431 0.024219
12.30255 5.49813 5.98932 0.024275 0.001794 -0.041040
11.39009 7.57770 4.68898 0.055550 -0.062962 -0.062926
10.63366 8.72651 4.90226 -0.052923 0.072369 0.008872
10.11097 9.05989 6.15437 0.015402 -0.037401 -0.025494
10.19008 8.21790 7.25304 -0.063611 0.069690 0.078989
9.33633 10.31261 6.02975 -0.012767 0.025242 -0.003351
10.10101 9.71566 3.92384 -0.009637 0.026671 -0.017676
8.61711 11.75608 4.14813 -0.015864 -0.111630 -0.063058
7.82026 11.64509 3.00136 0.080099 0.001637 0.115568
7.02779 12.71839 2.59288 -0.057252 -0.039610 -0.100128
7.02995 0.36850 3.33685 0.077199 0.000066 0.082843
7.87139 0.49351 4.45012 -0.053352 -0.012722 -0.079909
8.66268 12.96857 4.84779 0.075676 0.011272 0.111324
5.58214 1.73784 1.94386 0.058183 -0.062576 0.016051
4.39524 2.46860 2.04879 -0.005316 0.004661 0.036858
3.75374 2.88227 0.88354 0.036412 -0.017531 0.003945
4.27987 2.56189 13.09881 -0.054948 0.030751 -0.006493
5.46203 1.82777 13.01800 0.034500 -0.023356 -0.007638
6.13343 1.42197 0.69988 -0.014763 0.002286 0.019065
12.06178 6.91935 10.95091 0.002492 0.012671 -0.000753
3.39826 8.53285 1.83704 0.006418 0.012216 0.006045
6.18537 2.16131 8.83234 0.006357 -0.013395 0.007108
8.40429 7.47775 12.35937 0.027387 0.000442 -0.031093
13.38918 13.08009 4.39471 0.019845 0.027614 0.006499
12.28192 1.06005 10.90278 0.020848 0.027283 -0.006433
6.72285 5.66185 4.89779 -0.055347 -0.042873 0.020659
3.76615 9.71635 9.48132 0.008753 -0.012694 -0.034890
12.04445 5.06688 7.33502 0.060693 -0.037917 0.045220
9.31174 10.63157 4.66768 0.035298 -0.030636 -0.021799
3.78502 11.15686 6.71946 -0.047293 -0.090552 -0.105241
12.17889 4.90413 12.11014 0.034403 0.059727 -0.022678
12.53061 9.02405 10.07698 0.005212 -0.073435 0.043184
3.09946 6.27979 2.43770 -0.008555 0.105037 -0.047430
3.31986 10.53293 0.60646 -0.032551 -0.108824 0.005655
12.25204 11.52805 12.64258 0.036357 0.014818 0.010963
7.76221 1.06080 10.18166 -0.033919 0.110368 0.002866
4.79821 3.84152 7.97685 0.020503 -0.019892 0.020755
9.75884 5.77601 13.28000 -0.016114 0.028901 -0.010259
6.48836 8.45417 11.40087 0.012471 -0.062257 -0.015843
10.93324 2.78463 2.61448 0.010506 -0.003989 -0.010483
11.95177 11.34793 5.05056 0.018900 0.034087 0.014535
1.49973 1.27546 4.57771 -0.060010 -0.062223 0.032909
10.35188 13.38076 10.31238 0.012146 0.001074 0.016640
2.25373 3.73784 11.02635 0.000370 -0.009848 -0.007838
1.23508 1.01028 10.83780 -0.060200 0.060978 -0.028059
4.71336 4.45707 5.12059 0.080985 0.137161 0.041048
8.17984 7.47672 4.87323 -0.016257 -0.021125 0.003408
2.02902 8.14247 9.15449 0.020480 0.032598 0.008004
5.93603 10.64628 9.38592 -0.050268 -0.077834 -0.044932
6.20453 1.44126 3.14643 -0.078445 0.069795 -0.050416
10.52410 5.69394 9.00667 -0.016527 0.013121 0.028228
13.05410 4.93249 5.21375 -0.045944 0.040900 0.020758
8.78127 10.93375 6.93260 0.004629 -0.026215 0.040977
10.24221 9.73461 2.71582 -0.000225 0.000284 0.033930
1.34871 9.95565 11.92026 -0.017594 -0.009961 -0.015088
1.04353 5.30105 0.46401 0.022041 0.037261 0.004577
5.22768 10.41294 2.41201 -0.014992 -0.012438 0.009847
5.38139 11.67830 4.54335 0.013588 0.003073 -0.009980
2.21767 9.25713 6.18963 0.015575 0.017905 -0.000918
2.07616 7.98005 4.06008 0.009740 0.021477 0.019165
6.49515 11.62968 6.70354 0.021004 0.024982 0.014339
7.51800 0.08838 7.70651 -0.021905 -0.002949 0.005514
3.61034 1.72984 8.49407 -0.017135 -0.025694 -0.014192
2.58167 13.21584 7.49530 0.020748 0.009544 0.003994
5.37235 6.22028 9.68970 0.020101 -0.057722 -0.012017
8.93536 3.32025 11.85740 -0.021081 0.066189 0.008964
10.29000 7.73708 0.77414 0.021207 0.013187 0.001540
12.03179 9.47892 0.84696 -0.012719 0.007548 -0.013746
10.14358 11.53771 11.04478 -0.012304 -0.022177 0.000242
8.40525 9.78868 10.93857 0.015237 -0.013781 0.007255
1.24670 11.90586 0.10332 0.005712 -0.005291 0.002139
1.81039 12.59881 2.42264 -0.005227 -0.001031 -0.006313
11.07699 13.13265 3.24885 -0.005282 0.000369 -0.000852
10.51579 12.33927 0.97740 0.000207 0.000767 0.001238
1.47333 1.84305 7.60782 -0.003988 -0.007245 -0.018540
10.92736 12.28643 7.70794 0.001883 0.007743 0.012389
9.80852 1.12089 11.93966 -0.007426 -0.000125 0.005163
9.16282 1.90128 0.71187 -0.001137 0.001641 -0.002616
13.28605 2.69529 1.64298 -0.000166 -0.003477 -0.006007
0.48694 1.86615 12.88590 -0.011805 -0.001977 0.001845
8.97131 4.08763 1.18345 -0.008002 -0.001067 0.014728
7.05822 5.27046 2.22955 0.001098 0.000321 -0.010434
8.49842 4.16029 6.12615 -0.000827 -0.000156 -0.002483
10.39594 2.91808 5.07093 -0.018380 0.012392 -0.001131
7.26355 9.14539 7.21934 -0.013708 -0.036431 -0.027591
3.15009 6.18742 7.16865 0.009960 0.040279 0.024576
1.12534 10.19889 9.29047 -0.026578 0.016361 0.005209
13.43182 12.19643 9.93655 0.030065 0.002733 -0.004621
3.59085 0.32453 11.53755 0.011526 -0.030598 -0.009727
4.75949 11.74028 11.03289 -0.035674 0.005515 -0.011391
13.22962 3.38211 11.21571 0.007616 -0.022099 -0.031907
11.51100 3.44451 9.42152 -0.002876 0.001740 -0.000238
1.17821 5.03447 6.92467 0.004850 0.006316 -0.023139
2.91197 4.42629 8.57970 0.006765 -0.004612 -0.004871
11.82655 7.32588 3.71973 -0.035629 0.026985 0.042835
9.73813 8.46646 8.21584 0.028722 -0.030597 -0.042232
7.80045 10.70519 2.45009 -0.021592 0.014286 -0.015526
6.37242 12.60230 1.72936 0.020209 0.010229 0.026612
7.85610 1.43196 5.00189 0.022210 -0.024965 0.004216
9.29410 13.06529 5.73017 -0.017202 -0.014656 -0.021444
4.00567 2.71700 3.03739 0.011440 -0.003625 -0.000744
2.83456 3.46536 0.96020 0.009260 0.004529 0.006133
5.88100 1.54951 12.05071 -0.006990 0.003895 -0.004461
7.06913 0.86947 0.62338 -0.006729 -0.000219 -0.004575
11.27756 6.66667 10.34227 -0.021040 -0.007441 -0.021376
3.76121 2.89015 12.19935 0.008297 -0.014433 0.012254
-----------------------------------------------------------------------------------
total drift: -0.037869 -0.046619 0.029401
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6149194850 eV
energy without entropy= -1428.6639884514 energy(sigma->0) = -1428.63127581
d Force = 0.1324817E-01[-0.870E-02, 0.352E-01] d Energy = 0.1341814E-01-0.170E-03
d Force =-0.4485379E+02[-0.450E+02,-0.447E+02] d Ewald =-0.4485369E+02-0.101E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.013418 1 .order -0.013248 -0.035199 0.008702
(g-gl).g = 0.420E-01 g.g = 0.419E-01 gl.gl = 0.115E+00
g(Force) = 0.419E-01 g(Stress)= 0.000E+00 ortho =-0.180E-03
gamma = 0.36660
trial = 0.84211
opt step = 0.67825 (harmonic = 0.67518) maximal distance =0.00620234
next E = -1428.615765 (d E = -0.01426)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5360645E-03 (-0.1663317E-01)
number of electron 692.0000068 magnetization
augmentation part 29.4841207 magnetization
free energy = -0.142861546148E+04 energy without entropy= -0.142866442394E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3394869E-03 (-0.4783764E-03)
number of electron 692.0000068 magnetization
augmentation part 29.4858156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
0.7948
free energy = -0.142861580097E+04 energy without entropy= -0.142866484255E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.5933995E-04 (-0.1634357E-04)
number of electron 692.0000068 magnetization
augmentation part 29.4839302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
0.8926 1.5908
free energy = -0.142861574163E+04 energy without entropy= -0.142866469696E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.6564500E-05 (-0.1469341E-04)
number of electron 692.0000068 magnetization
augmentation part 29.4835481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3012
2.1712 0.8662 0.8662
free energy = -0.142861573507E+04 energy without entropy= -0.142866462840E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.1262350E-05 (-0.1846378E-05)
number of electron 692.0000068 magnetization
augmentation part 29.4835481 magnetization
free energy = -0.142861573380E+04 energy without entropy= -0.142866454617E+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 -55.2424 3 -55.2608 4 -57.1752 5 -55.1079
6 -55.3100 7 -55.3267 8 -55.2137 9 -57.2493 10 -57.2674
11 -55.3729 12 -54.4512 13 -54.3350 14 -55.8829 15 -54.3916
16 -54.5060 17 -55.6944 18 -54.2717 19 -54.3735 20 -55.4250
21 -54.4273 22 -54.2622 23 -57.4378 24 -55.5521 25 -55.5490
26 -57.4808 27 -55.4503 28 -55.5576 29 -55.5229 30 -55.3721
31 -57.4153 32 -57.4608 33 -55.3421 34 -54.1424 35 -54.0898
36 -55.4496 37 -53.9035 38 -54.1625 39 -55.5914 40 -54.1583
41 -54.3239 42 -55.2709 43 -54.2832 44 -54.1423 45 -57.3162
46 -55.3476 47 -55.4278 48 -57.3104 49 -55.2975 50 -55.4979
51 -55.2703 52 -55.2157 53 -56.9605 54 -57.5156 55 -55.3918
56 -54.2239 57 -54.3106 58 -55.7191 59 -54.1986 60 -54.2932
61 -55.9972 62 -54.4004 63 -54.5773 64 -55.4241 65 -54.6832
66 -54.5266 67 -57.2374 68 -55.4134 69 -55.4113 70 -57.2949
71 -55.2541 72 -55.3581 73 -55.4051 74 -55.3350 75 -57.3420
76 -57.1871 77 -55.3307 78 -54.1903 79 -54.2403 80 -55.7678
81 -54.1553 82 -54.2080 83 -56.4726 84 -55.0594 85 -55.0476
86 -56.0637 87 -55.1967 88 -54.6368 89 -57.8828 90 -55.6167
91 -55.6242 92 -57.7331 93 -55.4307 94 -55.4616 95 -55.4411
96 -55.4179 97 -57.3592 98 -57.3105 99 -55.4702 100 -54.5636
101 -54.4494 102 -55.8815 103 -54.3323 104 -54.5393 105 -55.4796
106 -53.8118 107 -53.8710 108 -53.6715 109 -53.9968 110 -54.0632
111 -70.2905 112 -70.6313 113 -70.9179 114 -70.8759 115 -70.6992
116 -70.5816 117 -70.6151 118 -70.7035 119 -71.1965 120 -70.7986
121 -77.2553 122 -75.8437 123 -75.8149 124 -75.9455 125 -75.9987
126 -76.8724 127 -76.0987 128 -76.1933 129 -76.1513 130 -76.1553
131 -77.3157 132 -76.0903 133 -75.9432 134 -75.5419 135 -75.7761
136 -77.1887 137 -75.8593 138 -76.0209 139 -76.0231 140 -75.8842
141 -77.1393 142 -76.6975 143 -76.4477 144 -76.0653 145 -75.9951
146 -37.9620 147 -38.1064 148 -37.6204 149 -37.6461 150 -37.7566
151 -37.7754 152 -37.4818 153 -37.4999 154 -37.7521 155 -37.6426
156 -38.3988 157 -38.2068 158 -37.2918 159 -37.4115 160 -36.9664
161 -37.2740 162 -37.3448 163 -37.4326 164 -37.5877 165 -37.4511
166 -38.2944 167 -38.1229 168 -37.2605 169 -37.7290 170 -37.4241
171 -37.4460 172 -37.6250 173 -37.7322 174 -38.0360 175 -37.8724
176 -38.1743 177 -38.2661 178 -37.2773 179 -37.6677 180 -37.3764
181 -37.1949 182 -37.8757 183 -38.1179 184 -38.1982 185 -37.7556
186 -38.3193 187 -38.3506 188 -37.7129 189 -37.7408 190 -37.6054
191 -37.8067 192 -36.9001 193 -37.0603 194 -37.3485 195 -37.5892
196 -39.8720 197 -36.8274
E-fermi : -0.4072 XC(G=0): -7.3505 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9883 2.00000
2 -22.6337 2.00000
3 -22.6263 2.00000
4 -22.6225 2.00000
5 -22.6116 2.00000
6 -22.5651 2.00000
7 -22.5517 2.00000
8 -22.5262 2.00000
9 -22.4623 2.00000
10 -22.4363 2.00000
11 -22.3943 2.00000
12 -22.3847 2.00000
13 -22.3408 2.00000
14 -22.2857 2.00000
15 -22.2191 2.00000
16 -22.0933 2.00000
17 -22.0818 2.00000
18 -21.9793 2.00000
19 -21.9205 2.00000
20 -21.8777 2.00000
21 -21.8750 2.00000
22 -21.8512 2.00000
23 -21.7983 2.00000
24 -21.7291 2.00000
25 -21.5096 2.00000
26 -20.2619 2.00000
27 -19.9250 2.00000
28 -19.8610 2.00000
29 -19.8476 2.00000
30 -19.7706 2.00000
31 -19.7344 2.00000
32 -19.7298 2.00000
33 -19.6896 2.00000
34 -19.6332 2.00000
35 -19.3922 2.00000
36 -18.1473 2.00000
37 -18.0815 2.00000
38 -17.9727 2.00000
39 -17.9247 2.00000
40 -17.7492 2.00000
41 -17.2725 2.00000
42 -17.1284 2.00000
43 -17.1068 2.00000
44 -16.9718 2.00000
45 -16.9019 2.00000
46 -16.8446 2.00000
47 -16.7606 2.00000
48 -16.6890 2.00000
49 -16.5881 2.00000
50 -16.4084 2.00000
51 -16.0131 2.00000
52 -15.9476 2.00000
53 -15.8570 2.00000
54 -15.7533 2.00000
55 -15.6242 2.00000
56 -15.3602 2.00000
57 -15.2567 2.00000
58 -15.2312 2.00000
59 -15.0609 2.00000
60 -15.0025 2.00000
61 -14.9856 2.00000
62 -14.7786 2.00000
63 -14.7438 2.00000
64 -14.7151 2.00000
65 -14.4215 2.00000
66 -14.3322 2.00000
67 -14.2917 2.00000
68 -14.2201 2.00000
69 -14.1954 2.00000
70 -14.1739 2.00000
71 -14.0824 2.00000
72 -14.0356 2.00000
73 -13.9913 2.00000
74 -13.9666 2.00000
75 -13.9233 2.00000
76 -13.8648 2.00000
77 -13.7163 2.00000
78 -13.6528 2.00000
79 -13.4936 2.00000
80 -13.3894 2.00000
81 -13.0416 2.00000
82 -12.9192 2.00000
83 -12.8716 2.00000
84 -12.7624 2.00000
85 -12.6643 2.00000
86 -12.5608 2.00000
87 -12.5400 2.00000
88 -12.5067 2.00000
89 -12.4512 2.00000
90 -12.2908 2.00000
91 -12.1651 2.00000
92 -11.9908 2.00000
93 -11.9433 2.00000
94 -11.7451 2.00000
95 -11.6891 2.00000
96 -11.6195 2.00000
97 -11.4566 2.00000
98 -11.4465 2.00000
99 -11.3207 2.00000
100 -11.1927 2.00000
101 -11.1656 2.00000
102 -11.0723 2.00000
103 -11.0399 2.00000
104 -10.9866 2.00000
105 -10.9738 2.00000
106 -10.8966 2.00000
107 -10.8338 2.00000
108 -10.6880 2.00000
109 -10.6445 2.00000
110 -10.5716 2.00000
111 -10.5442 2.00000
112 -10.5316 2.00000
113 -10.4206 2.00000
114 -10.3745 2.00000
115 -10.3356 2.00000
116 -10.2627 2.00000
117 -10.2612 2.00000
118 -10.1984 2.00000
119 -10.1867 2.00000
120 -10.1050 2.00000
121 -10.0544 2.00000
122 -10.0019 2.00000
123 -9.9181 2.00000
124 -9.8005 2.00000
125 -9.7105 2.00000
126 -9.5721 2.00000
127 -9.4710 2.00000
128 -9.4174 2.00000
129 -9.3311 2.00000
130 -9.2187 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 -3818.80740 128.07734 -2979.10694 -196.63507 2265.79789 1102.27275
Hartree 6000.12334 9664.49985 6527.19293 -320.16363 1159.08507 201.66033
E(xc) -2771.77691 -2773.37788 -2771.41876 0.99337 5.80554 4.84610
Local -10814.96608-18510.83411-12239.38024 543.66540 -3353.72469 -1225.89902
n-local -1259.10578 -1257.09685 -1256.96173 -8.19448 0.18120 -5.06918
augment 137.18443 139.30710 140.93049 -0.36315 2.27885 0.27233
Kinetic 11609.16736 11690.12232 11661.61403 -17.14164 -82.28416 -74.69058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.3666694 -23.4878403 -21.3158287 2.1608020 -2.8602959 3.3927337
in kB -14.5871871 -15.3183970 -13.9018455 1.4092408 -1.8654396 2.2126871
external PRESSURE = -14.6024765 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
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 0.123E+02 -.869E+01 -.709E+02 -.125E+02 0.102E+02 0.556E+01 0.237E+00 -.156E+01 -.608E-03 0.155E-03 -.187E-04
-.622E+02 -.322E+02 -.493E+02 0.662E+02 0.339E+02 0.532E+02 -.402E+01 -.168E+01 -.383E+01 0.409E-03 0.465E-03 0.448E-04
-.709E+02 -.840E+01 -.313E+02 0.766E+02 0.817E+01 0.300E+02 -.575E+01 0.233E+00 0.134E+01 0.589E-03 0.258E-03 -.342E-03
0.112E+02 -.720E+01 0.424E+02 -.105E+02 0.751E+01 -.482E+02 -.761E+00 -.305E+00 0.587E+01 -.262E-03 0.177E-03 -.219E-03
0.483E+02 -.338E+02 0.470E+02 -.521E+02 0.366E+02 -.504E+02 0.384E+01 -.284E+01 0.331E+01 -.473E-03 0.497E-04 0.741E-04
-.163E+01 0.146E+02 -.593E+02 0.117E+01 -.144E+02 0.650E+02 0.465E+00 -.230E+00 -.568E+01 -.347E-03 -.172E-03 0.210E-03
-.373E+02 0.289E+02 -.383E+02 0.413E+02 -.316E+02 0.415E+02 -.397E+01 0.268E+01 -.318E+01 -.111E-03 0.246E-05 0.263E-03
-.402E+02 -.254E+02 -.957E+01 0.448E+02 0.289E+02 0.965E+01 -.470E+01 -.361E+01 -.106E+00 -.429E-03 0.262E-03 -.574E-04
0.554E+02 0.321E+02 0.181E+02 -.602E+02 -.354E+02 -.182E+02 0.482E+01 0.339E+01 0.115E+00 0.123E-03 0.148E-03 -.943E-04
0.413E+02 0.311E+02 0.385E+02 -.446E+02 -.355E+02 -.409E+02 0.320E+01 0.445E+01 0.243E+01 0.403E-03 -.345E-03 -.221E-03
0.478E+02 0.295E+02 0.112E+02 -.537E+02 -.295E+02 -.120E+02 0.587E+01 0.359E-01 0.826E+00 0.309E-03 -.146E-03 -.355E-03
-.455E+02 -.331E+02 -.475E+02 0.483E+02 0.373E+02 0.503E+02 -.279E+01 -.427E+01 -.277E+01 0.118E-03 -.839E-04 -.240E-03
-.679E+02 -.688E+01 -.521E+02 0.736E+02 0.622E+01 0.537E+02 -.574E+01 0.667E+00 -.154E+01 0.246E-04 -.176E-03 -.228E-03
0.675E+01 -.260E+02 -.576E+02 -.845E+01 0.276E+02 0.627E+02 0.171E+01 -.167E+01 -.515E+01 0.344E-03 0.346E-03 -.226E-03
0.732E+02 0.117E+02 -.506E-01 -.789E+02 -.125E+02 0.118E+01 0.572E+01 0.805E+00 -.113E+01 0.118E-03 0.194E-03 -.594E-04
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-.413E+02 -.187E+02 0.139E+02 0.471E+02 0.198E+02 -.148E+02 -.576E+01 -.112E+01 0.979E+00 0.260E-03 0.119E-04 -.166E-03
-.407E+02 0.217E+02 0.633E+02 0.430E+02 -.230E+02 -.684E+02 -.233E+01 0.136E+01 0.521E+01 0.245E-03 -.577E-04 0.534E-05
0.241E+02 -.181E+02 -.568E+02 -.264E+02 0.194E+02 0.620E+02 0.240E+01 -.139E+01 -.519E+01 -.267E-03 0.180E-03 -.487E-04
0.227E+02 0.497E+02 0.547E+02 -.228E+02 -.547E+02 -.577E+02 0.389E-01 0.504E+01 0.298E+01 -.465E-03 -.313E-03 0.324E-03
0.381E+02 0.213E+02 0.614E+02 -.416E+02 -.220E+02 -.660E+02 0.351E+01 0.633E+00 0.462E+01 -.608E-03 0.664E-04 0.344E-04
-.173E+00 -.464E+02 -.370E+02 0.755E-01 0.514E+02 0.399E+02 0.120E+00 -.506E+01 -.292E+01 -.611E-03 0.286E-06 0.780E-04
-.276E+02 -.338E+02 -.467E+02 0.309E+02 0.343E+02 0.515E+02 -.333E+01 -.504E+00 -.476E+01 -.193E-03 -.104E-03 0.547E-03
0.379E+02 -.162E+02 -.447E+02 -.400E+02 0.175E+02 0.501E+02 0.210E+01 -.136E+01 -.533E+01 0.507E-03 -.982E-04 0.912E-04
0.441E+02 -.296E+02 -.180E+02 -.489E+02 0.327E+02 0.184E+02 0.483E+01 -.309E+01 -.425E+00 0.200E-03 0.278E-03 0.531E-04
-.144E+02 0.260E+02 0.249E+02 0.167E+02 -.275E+02 -.300E+02 -.222E+01 0.152E+01 0.507E+01 -.184E-03 -.150E-03 -.288E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.212E+02 -.494E+01 0.293E+01 0.465E+00 -.633E-03 0.152E-03 0.303E-03
0.562E+02 0.252E+01 0.317E+02 -.618E+02 -.438E+01 -.361E+02 0.560E+01 0.185E+01 0.431E+01 -.258E-03 -.369E-03 -.491E-03
0.956E+01 -.183E+02 0.177E+02 -.124E+02 0.201E+02 -.226E+02 0.290E+01 -.184E+01 0.484E+01 0.106E-03 -.172E-03 0.918E-04
-----------------------------------------------------------------------------------------------
0.856E+01 0.445E+01 0.599E+02 -.146E-11 -.959E-13 -.167E-12 -.859E+01 -.449E+01 -.599E+02 -.777E-03 -.273E-02 0.284E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60206 6.02643 11.86518 0.017256 -0.067093 0.047970
0.29760 6.72531 12.46469 0.032496 -0.041217 0.054381
0.38429 8.00067 11.88940 -0.028012 0.041792 -0.038307
12.77390 8.11572 10.85868 0.012236 0.076850 -0.027871
1.30545 8.94748 12.32458 0.035476 -0.045973 0.058310
2.11885 8.52980 13.37346 -0.029855 0.037815 -0.057529
2.04550 7.24555 0.46008 0.010021 -0.042847 0.038315
1.13961 6.28931 0.01341 -0.020029 0.034260 -0.030131
2.89849 7.21388 1.67613 0.002888 -0.078812 0.060082
3.01431 9.35914 0.74504 0.006486 0.076315 -0.026308
3.66101 9.11260 3.11039 -0.041773 -0.035101 0.018261
4.59165 10.14017 3.25197 0.042015 0.031142 -0.027545
4.67625 10.85556 4.44837 -0.041424 -0.035256 0.006317
3.82213 10.52051 5.49768 0.043398 0.102576 0.074975
2.89670 9.47750 5.36490 -0.044270 -0.025260 0.026573
2.81458 8.77317 4.17610 0.037382 0.038497 0.006917
4.46393 12.33221 7.01703 0.105070 0.037043 0.000382
5.85427 12.43726 7.04953 -0.101043 -0.027243 -0.012236
6.43353 0.03119 7.62038 0.074283 0.071994 0.044535
5.62595 1.04366 8.14560 -0.038200 0.026043 0.014992
4.23199 0.94510 8.06934 0.086569 0.040341 0.020645
3.65996 13.35822 7.50219 -0.082228 -0.024631 -0.008410
7.18025 2.07676 9.84235 0.028119 -0.037015 0.026869
7.29875 3.44964 10.41516 0.016623 0.072124 0.047255
6.33886 4.26514 9.80618 -0.002366 -0.077593 -0.031586
5.65376 3.46394 8.76603 -0.050067 0.017766 -0.043312
6.13363 5.59707 10.15806 0.015941 0.086268 0.040015
7.00715 6.08685 11.12455 -0.020583 -0.062857 -0.051575
7.98778 5.27954 11.70835 0.005856 0.056332 0.009129
8.15810 3.93351 11.39897 -0.001645 -0.083357 -0.032264
8.84091 6.13746 12.56132 0.051946 0.005921 0.025642
7.19999 7.48361 11.61013 -0.000402 0.001759 -0.036797
9.26193 8.60547 12.55256 0.035229 -0.036008 0.020263
10.26800 8.54864 0.05522 -0.070180 -0.022283 -0.065969
11.25578 9.52451 0.08361 0.047409 -0.018876 0.062659
11.22541 10.58154 12.64918 -0.066614 0.021069 -0.060281
10.18720 10.68619 11.72117 0.054344 -0.020926 0.058943
9.20918 9.69769 11.66898 -0.060699 -0.039127 -0.047946
12.58000 12.03217 0.42461 0.007925 -0.020136 0.012214
0.44960 12.16575 0.79969 -0.026277 -0.011235 -0.019676
0.76805 12.56516 2.10333 -0.001700 0.005501 0.021152
13.20821 12.86539 2.99616 0.000696 -0.007638 -0.022781
11.87399 12.83985 2.56613 0.019808 0.007748 0.015004
11.55526 12.40986 1.29448 -0.006739 -0.001861 -0.012599
12.55942 12.38218 5.29116 -0.027128 -0.030965 -0.010489
12.61190 13.09807 6.57112 -0.019265 0.008616 0.045416
0.19204 0.48364 6.50504 0.019833 0.009709 0.005330
0.67296 0.53614 5.08067 0.049229 0.037236 -0.047015
0.61151 1.17802 7.63772 -0.028057 -0.010845 0.021842
13.31442 0.97174 8.78839 0.031063 0.030549 -0.020870
12.15376 0.20313 8.76492 -0.017252 0.012157 0.039845
11.78817 12.95647 7.67740 0.028768 -0.003608 -0.035336
11.45913 0.30986 10.06080 -0.004935 -0.007462 -0.008703
0.04590 1.50187 10.20241 0.019140 -0.065110 -0.021299
11.92449 1.48126 12.21784 -0.021980 0.008637 0.014261
10.57456 1.49456 12.61677 0.017170 -0.008173 -0.018682
10.21065 1.94054 0.41527 -0.018296 -0.000372 0.008577
11.18225 2.40705 1.30219 -0.000039 0.007737 -0.001107
12.52752 2.37494 0.92678 -0.017521 0.002105 0.012222
12.89929 1.90376 13.14145 0.019784 -0.005599 -0.015703
9.78753 3.40229 3.06287 -0.018943 0.007146 0.024301
8.84014 4.04981 2.26206 0.001783 -0.000637 -0.032967
7.77422 4.73381 2.85328 -0.006914 0.018429 0.056440
7.64475 4.77838 4.24109 0.019899 0.004237 -0.043079
8.58772 4.11265 5.03828 -0.019810 0.024770 0.032261
9.64722 3.42470 4.45960 0.009328 -0.008642 -0.042204
5.41130 5.40820 5.40763 -0.049827 -0.068818 -0.004495
5.13547 6.55224 6.35515 -0.024215 0.022694 0.042127
6.24412 7.40788 6.34447 0.012302 -0.020512 -0.024146
7.18632 6.91576 5.31460 0.061904 0.061541 0.005308
6.39142 8.49103 7.20959 -0.017919 0.032196 0.042266
5.32290 8.70243 8.07210 0.025738 -0.038481 -0.055451
4.16984 7.91558 8.03291 -0.034884 0.038238 0.037542
4.04344 6.80887 7.18754 0.006555 -0.027079 -0.028670
3.16730 8.54486 8.94317 -0.043933 0.000950 0.005748
5.12435 9.80504 9.04589 0.025602 0.063152 0.024359
3.06310 10.84526 10.01705 -0.047519 0.000096 -0.022443
1.69778 11.00209 9.74686 0.090379 -0.048628 -0.003207
1.03162 12.17362 10.09682 -0.108952 0.025444 -0.015588
1.73216 13.25702 10.63540 0.065762 -0.008027 -0.000459
3.06366 13.05837 11.02328 -0.077203 0.020186 -0.023857
3.71885 11.85931 10.74002 0.083335 -0.058309 -0.005794
1.49213 3.66348 10.05584 -0.005212 -0.031542 -0.010631
0.09229 3.07945 10.20637 0.019509 0.014223 -0.004524
12.56777 3.61159 9.21728 -0.018390 -0.030650 0.004976
12.96429 4.32977 8.14072 0.008465 0.044471 -0.048174
0.90487 4.55468 7.86396 -0.064046 -0.011546 0.011799
1.85953 4.20955 8.75727 -0.002606 -0.013766 0.014788
11.07722 5.90315 7.92878 0.000247 0.011823 0.004512
10.87102 7.03276 7.01460 0.023078 -0.007366 -0.043178
11.51606 6.74633 5.80122 -0.018412 0.034036 0.023057
12.30291 5.49754 5.98928 0.008677 0.016098 -0.029149
11.39038 7.57734 4.68872 0.042569 -0.047216 -0.048794
10.63378 8.72654 4.90215 -0.048129 0.061801 0.012086
10.11096 9.06013 6.15432 0.014078 -0.034992 -0.022997
10.18989 8.21835 7.25331 -0.050345 0.051223 0.062494
9.33606 10.31320 6.02972 -0.001876 0.005977 -0.007559
10.10101 9.71565 3.92367 -0.007809 0.021644 -0.010142
8.61707 11.75588 4.14792 -0.014684 -0.089823 -0.052425
7.82047 11.64445 3.00115 0.063990 0.014577 0.102197
7.02773 12.71820 2.59255 -0.047512 -0.030162 -0.078908
7.02986 0.36889 3.33696 0.066688 -0.004496 0.069839
7.87120 0.49421 4.45028 -0.043965 -0.024354 -0.072687
8.66279 12.96891 4.84797 0.060841 0.005635 0.090986
5.58216 1.73796 1.94385 0.049052 -0.054313 0.012650
4.39505 2.46871 2.04878 -0.002813 0.003076 0.030854
3.75352 2.88236 0.88351 0.034622 -0.016372 0.003601
4.27973 2.56201 13.09873 -0.044228 0.024210 -0.003850
5.46217 1.82771 13.01798 0.027718 -0.019442 -0.005830
6.13370 1.42191 0.69994 -0.017832 0.003287 0.014334
12.06180 6.91935 10.95100 0.001157 0.009764 -0.002898
3.39817 8.53289 1.83678 0.008935 0.010798 0.013939
6.18553 2.16111 8.83247 0.001447 -0.008958 0.001880
8.40397 7.47802 12.35974 0.028076 -0.004406 -0.032337
13.38912 13.08017 4.39477 0.017236 0.020756 0.004143
12.28205 1.05980 10.90283 0.015200 0.026503 -0.006852
6.72239 5.66157 4.89761 -0.035749 -0.030025 0.020071
3.76643 9.71616 9.48130 0.001468 -0.005789 -0.027677
12.04481 5.06613 7.33514 0.043364 -0.018404 0.035891
9.31156 10.63141 4.66743 0.032076 -0.021515 -0.012466
3.78487 11.15598 6.71928 -0.037406 -0.059393 -0.085504
12.17852 4.90298 12.11052 0.027368 0.049638 -0.020723
12.53072 9.02506 10.07654 -0.000266 -0.066141 0.033553
3.09935 6.27874 2.43788 -0.002182 0.091979 -0.031636
3.32024 10.53419 0.60628 -0.026690 -0.087506 0.005437
12.25254 11.52881 12.64221 0.020833 -0.002175 0.014681
7.76246 1.05984 10.18155 -0.022817 0.089715 0.009069
4.79803 3.84194 7.97682 0.017210 -0.022309 0.014910
9.75895 5.77548 13.27996 -0.012159 0.031587 -0.005650
6.48802 8.45509 11.40105 0.006472 -0.053139 -0.018976
10.93366 2.78446 2.61470 0.001101 -0.000365 -0.011604
11.95130 11.34723 5.05050 0.014119 0.023214 0.008926
1.50007 1.27590 4.57773 -0.046388 -0.051078 0.021827
10.35164 13.38070 10.31218 0.010755 0.000548 0.017871
2.25374 3.73794 11.02646 0.000012 -0.009622 -0.008654
1.23486 1.01135 10.83827 -0.044236 0.029322 -0.031251
4.71313 4.45641 5.12033 0.059069 0.108225 0.033371
8.18005 7.47718 4.87334 -0.011525 -0.022170 -0.001561
2.02894 8.14210 9.15429 0.013664 0.031172 0.010855
5.93636 10.64681 9.38627 -0.037418 -0.062749 -0.038624
6.20401 1.44232 3.14656 -0.053932 0.036415 -0.043464
10.52404 5.69393 9.00680 -0.013112 0.010403 0.022416
13.05441 4.93220 5.21375 -0.038418 0.035068 0.012777
8.78099 10.93415 6.93267 0.005052 -0.024814 0.037387
10.24220 9.73456 2.71575 0.000420 0.001023 0.026998
1.34888 9.95693 11.91987 -0.017416 -0.029028 -0.006152
1.04330 5.29987 0.46440 0.022040 0.049902 -0.002652
5.22789 10.41313 2.41190 -0.016481 -0.013753 0.010949
5.38192 11.67903 4.54352 0.002606 -0.009534 -0.011124
2.21751 9.25698 6.18968 0.016217 0.017612 -0.002343
2.07569 7.97941 4.05990 0.015683 0.028244 0.018779
6.49542 11.62879 6.70314 0.013027 0.035591 0.018656
7.51823 0.08841 7.70646 -0.023860 -0.003277 0.005025
3.61008 1.73061 8.49447 -0.009721 -0.034478 -0.018642
2.58146 13.21569 7.49524 0.022454 0.010668 0.004323
5.37189 6.22092 9.68961 0.024528 -0.058695 -0.008238
8.93578 3.31956 11.85745 -0.024463 0.066106 0.006498
10.28982 7.73632 0.77469 0.020455 0.023760 -0.007908
12.03195 9.47883 0.84718 -0.014438 0.007809 -0.016048
10.14368 11.53854 11.04432 -0.011856 -0.032152 0.007959
8.40510 9.78881 10.93849 0.016371 -0.013758 0.008487
1.24669 11.90586 0.10322 0.004727 -0.004295 0.003214
1.81037 12.59883 2.42265 -0.003723 -0.000915 -0.005248
11.07690 13.13268 3.24897 -0.002940 -0.000327 -0.002655
10.51572 12.33926 0.97740 0.001592 0.000752 0.001172
1.47372 1.84337 7.60794 -0.009427 -0.011127 -0.017341
10.92685 12.28597 7.70783 0.009969 0.013792 0.012131
9.80851 1.12087 11.93953 -0.005745 0.000254 0.006387
9.16289 1.90127 0.71189 -0.001841 0.001435 -0.002574
13.28605 2.69533 1.64305 -0.000092 -0.003718 -0.006027
0.48688 1.86619 12.88590 -0.008810 -0.002213 0.001658
8.97133 4.08768 1.18339 -0.007007 -0.001892 0.014020
7.05790 5.27070 2.22942 0.006259 -0.003750 -0.006706
8.49843 4.16030 6.12623 -0.000920 -0.000222 -0.003983
10.39625 2.91782 5.07108 -0.020444 0.014391 -0.003570
7.26398 9.14590 7.21955 -0.018369 -0.038682 -0.026088
3.14977 6.18692 7.16843 0.013592 0.041483 0.023868
1.12518 10.19806 9.29007 -0.019094 0.027784 0.011286
13.43167 12.19640 9.93662 0.029468 0.002713 -0.004607
3.59096 0.32535 11.53797 0.007661 -0.039309 -0.014819
4.75973 11.74021 11.03294 -0.035029 0.005964 -0.010553
13.22956 3.38235 11.21586 0.007357 -0.022604 -0.028705
11.51089 3.44444 9.42156 -0.000101 0.002678 -0.001070
1.17832 5.03464 6.92445 0.002175 0.002381 -0.015365
2.91207 4.42638 8.57968 0.003818 -0.005359 -0.003503
11.82679 7.32570 3.71955 -0.033930 0.025468 0.039363
9.73794 8.46667 8.21601 0.027353 -0.029111 -0.038865
7.80068 10.70404 2.44968 -0.021453 0.030888 -0.006258
6.37222 12.60219 1.72911 0.021280 0.010609 0.027654
7.85587 1.43298 5.00231 0.022400 -0.037767 -0.003488
9.29424 13.06543 5.73035 -0.017774 -0.014697 -0.022531
4.00552 2.71704 3.03744 0.012127 -0.004004 -0.001869
2.83417 3.46550 0.96018 0.013846 0.001393 0.005301
5.88116 1.54940 12.05058 -0.008811 0.005143 -0.000994
7.06950 0.86927 0.62336 -0.011233 0.002944 -0.003396
11.27742 6.66654 10.34222 -0.013464 -0.003340 -0.015517
3.76111 2.89031 12.19926 0.008680 -0.014735 0.011705
-----------------------------------------------------------------------------------
total drift: -0.038967 -0.038667 0.028671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6157338033 eV
energy without entropy= -1428.6645461702 energy(sigma->0) = -1428.63200459
d Force = 0.8421512E-03[-0.906E-05, 0.169E-02] d Energy = 0.8143183E-03 0.278E-04
d Force = 0.8753374E+01[ 0.875E+01, 0.876E+01] d Ewald = 0.8753373E+01 0.636E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1481290E-01 (-0.4108053E+00)
number of electron 692.0000072 magnetization
augmentation part 29.5195939 magnetization
free energy = -0.142860092216E+04 energy without entropy= -0.142864936031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.8008766E-02 (-0.1165489E-01)
number of electron 692.0000072 magnetization
augmentation part 29.5144291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
0.8938
free energy = -0.142860893093E+04 energy without entropy= -0.142865718512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1124178E-02 (-0.3633256E-03)
number of electron 692.0000072 magnetization
augmentation part 29.5200651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
0.9543 1.7850
free energy = -0.142860780675E+04 energy without entropy= -0.142865625012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1571331E-03 (-0.2585582E-03)
number of electron 692.0000072 magnetization
augmentation part 29.5224257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
2.1830 0.9403 0.9403
free energy = -0.142860764962E+04 energy without entropy= -0.142865633163E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.2759327E-05 (-0.4206628E-04)
number of electron 692.0000072 magnetization
augmentation part 29.5195872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
2.3579 1.0306 1.0306 0.9126
free energy = -0.142860764686E+04 energy without entropy= -0.142865639818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.6383925E-06 (-0.7948556E-05)
number of electron 692.0000072 magnetization
augmentation part 29.5195872 magnetization
free energy = -0.142860764750E+04 energy without entropy= -0.142865637183E+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 -57.1439 2 -55.2287 3 -55.2484 4 -57.1634 5 -55.0923
6 -55.2947 7 -55.3116 8 -55.1960 9 -57.2372 10 -57.2560
11 -55.3548 12 -54.4368 13 -54.3154 14 -55.8736 15 -54.3729
16 -54.4876 17 -55.6981 18 -54.2786 19 -54.3820 20 -55.4313
21 -54.4295 22 -54.2707 23 -57.4378 24 -55.5434 25 -55.5420
26 -57.4778 27 -55.4429 28 -55.5483 29 -55.5162 30 -55.3649
31 -57.4092 32 -57.4585 33 -55.3406 34 -54.1355 35 -54.0860
36 -55.4440 37 -53.8998 38 -54.1622 39 -55.5904 40 -54.1583
41 -54.3245 42 -55.2709 43 -54.2832 44 -54.1412 45 -57.3121
46 -55.3417 47 -55.4215 48 -57.3085 49 -55.2922 50 -55.4950
51 -55.2685 52 -55.2114 53 -56.9589 54 -57.5149 55 -55.3929
56 -54.2240 57 -54.3100 58 -55.7197 59 -54.1988 60 -54.2944
61 -55.9945 62 -54.4002 63 -54.5747 64 -55.4232 65 -54.6826
66 -54.5261 67 -57.2326 68 -55.4009 69 -55.4027 70 -57.2891
71 -55.2447 72 -55.3458 73 -55.3959 74 -55.3254 75 -57.3373
76 -57.1894 77 -55.3366 78 -54.1925 79 -54.2431 80 -55.7710
81 -54.1598 82 -54.2161 83 -56.4666 84 -55.0568 85 -55.0481
86 -56.0627 87 -55.1940 88 -54.6348 89 -57.8800 90 -55.6198
91 -55.6256 92 -57.7351 93 -55.4331 94 -55.4620 95 -55.4413
96 -55.4198 97 -57.3630 98 -57.3108 99 -55.4748 100 -54.5604
101 -54.4496 102 -55.8803 103 -54.3339 104 -54.5435 105 -55.4803
106 -53.8082 107 -53.8655 108 -53.6665 109 -53.9937 110 -54.0567
111 -70.2730 112 -70.6129 113 -70.9074 114 -70.8732 115 -70.6953
116 -70.5785 117 -70.5960 118 -70.6985 119 -71.1936 120 -70.8060
121 -77.2651 122 -75.8392 123 -75.8145 124 -75.9497 125 -76.0004
126 -76.8625 127 -76.1113 128 -76.2012 129 -76.1513 130 -76.1553
131 -77.3085 132 -76.0883 133 -75.9529 134 -75.5410 135 -75.7706
136 -77.1812 137 -75.8762 138 -76.0274 139 -76.0227 140 -75.9017
141 -77.1369 142 -76.6933 143 -76.4594 144 -76.0678 145 -75.9997
146 -37.9553 147 -38.1045 148 -37.6418 149 -37.6279 150 -37.7669
151 -37.7612 152 -37.4961 153 -37.5467 154 -37.7646 155 -37.6920
156 -38.4187 157 -38.2325 158 -37.2931 159 -37.4492 160 -36.9667
161 -37.3093 162 -37.3442 163 -37.4365 164 -37.5900 165 -37.4563
166 -38.2910 167 -38.1262 168 -37.2622 169 -37.7358 170 -37.4235
171 -37.4552 172 -37.6425 173 -37.7303 174 -38.0525 175 -37.8778
176 -38.1871 177 -38.2753 178 -37.2924 179 -37.7220 180 -37.3899
181 -37.2468 182 -37.8785 183 -38.1236 184 -38.1868 185 -37.7547
186 -38.3579 187 -38.3955 188 -37.7068 189 -37.7923 190 -37.6109
191 -37.8592 192 -36.9112 193 -37.0490 194 -37.3604 195 -37.5858
196 -39.8695 197 -36.8405
E-fermi : -0.4101 XC(G=0): -7.3477 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9894 2.00000
2 -22.6506 2.00000
3 -22.6427 2.00000
4 -22.6340 2.00000
5 -22.6215 2.00000
6 -22.5848 2.00000
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17 -22.1005 2.00000
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342 -0.9069 2.00249
343 -0.7372 2.04290
344 -0.6612 2.07064
345 -0.5685 1.97574
346 -0.5469 1.90822
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348 0.6072 -0.00000
349 0.8038 -0.00000
350 0.8635 -0.00000
351 1.0291 -0.00000
352 1.1434 -0.00000
353 1.5897 -0.00000
354 1.6146 -0.00000
355 1.7731 -0.00000
356 1.7952 -0.00000
357 1.8480 -0.00000
358 1.9258 -0.00000
359 1.9389 -0.00000
360 2.1361 -0.00000
361 2.2007 -0.00000
362 2.6858 -0.00000
363 2.9144 -0.00000
364 3.0105 -0.00000
365 3.0277 -0.00000
366 3.0715 -0.00000
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370 3.2998 -0.00000
371 3.3110 -0.00000
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376 3.5411 -0.00000
377 3.5885 -0.00000
378 3.6092 -0.00000
379 3.6872 -0.00000
380 3.7757 -0.00000
381 3.8140 -0.00000
382 3.9868 -0.00000
383 4.0676 -0.00000
384 4.1748 -0.00000
385 4.3983 -0.00000
386 4.5614 -0.00000
387 4.5962 -0.00000
388 4.6343 -0.00000
389 4.6550 -0.00000
390 4.6677 -0.00000
391 4.7240 -0.00000
392 4.7558 -0.00000
393 4.7967 -0.00000
394 4.8240 -0.00000
395 4.8666 -0.00000
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397 4.9575 0.00000
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400 5.0345 0.00000
401 5.0480 0.00000
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403 5.0976 0.00000
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405 5.2257 0.00000
406 5.2459 0.00000
407 5.3700 0.00000
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430 6.6643 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 13.488 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.488 17.935 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.305 0.005 -0.003 8.422 -0.008 0.004
-0.002 -0.003 0.005 -4.290 0.002 -0.008 8.400 -0.004
-0.003 -0.005 -0.003 0.002 -4.289 0.004 -0.004 8.397
0.004 0.006 8.422 -0.008 0.004 -18.613 0.013 -0.004
0.007 0.009 -0.008 8.400 -0.004 0.013 -18.580 0.011
0.011 0.015 0.004 -0.004 8.397 -0.004 0.011 -18.571
total augmentation occupancy for first ion, spin component: 1
9.173 -4.386 -0.461 -0.030 -0.321 -0.107 -0.003 -0.071
-4.386 2.248 0.292 0.052 0.245 0.068 0.003 0.046
-0.461 0.292 1.892 -0.201 0.248 0.205 -0.039 0.035
-0.030 0.052 -0.201 1.400 0.208 -0.039 0.119 0.027
-0.321 0.245 0.248 0.208 1.531 0.035 0.027 0.131
-0.107 0.068 0.205 -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
-0.071 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 -3796.96471 127.29146 -2957.40913 -195.44569 2267.37825 1114.57840
Hartree 6012.29202 9677.89955 6540.76593 -320.64084 1162.95058 206.70354
E(xc) -2772.61840 -2774.32109 -2772.25724 0.99545 5.79887 4.86775
Local -10845.34710-18526.28058-12271.81895 543.51910 -3360.10485 -1241.66820
n-local -1260.35661 -1258.98113 -1258.14208 -8.28175 0.24066 -5.08882
augment 137.15066 139.39758 140.91572 -0.36648 2.28189 0.25347
Kinetic 11612.00553 11700.19614 11664.15711 -16.79196 -82.00773 -75.31942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0242262 -18.9836922 -17.9742703 2.9878318 -3.4623323 4.3267182
in kB -11.7551145 -12.3808630 -11.7225341 1.9486165 -2.2580782 2.8218170
external PRESSURE = -11.9528372 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.865E+01 0.420E+01 0.600E+02 -.208E-11 0.533E-13 0.437E-12 -.870E+01 -.426E+01 -.600E+02 0.173E-01 0.111E-01 -.595E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60421 6.02906 11.86522 0.029357 0.019051 0.013484
0.29929 6.72510 12.46669 -0.082093 0.100576 -0.126491
0.38308 8.00064 11.88932 0.020132 -0.048580 0.041103
12.77419 8.11433 10.86002 0.022961 -0.066177 0.071629
1.30551 8.94336 12.32680 -0.055857 0.107865 -0.113515
2.11743 8.53008 13.37147 0.101184 -0.120277 0.165241
2.04596 7.24627 0.46114 0.004922 0.038007 -0.023998
1.14002 6.29344 0.01223 0.048162 -0.085887 0.094007
2.89877 7.21592 1.67671 -0.045202 0.123119 -0.117985
3.01348 9.35589 0.74505 -0.045561 -0.077366 0.000620
3.65999 9.11168 3.11123 0.107240 0.098309 -0.036676
4.59244 10.14066 3.25124 -0.105083 -0.095908 0.036366
4.67380 10.85336 4.44820 0.073121 0.083804 0.001778
3.82325 10.52453 5.50015 -0.117639 -0.148136 -0.051615
2.89608 9.47804 5.36636 0.110966 0.115879 -0.008715
2.81700 8.77588 4.17707 -0.067023 -0.040555 0.049998
4.46722 12.33400 7.01732 -0.244949 -0.024440 -0.009716
5.85067 12.43822 7.05042 0.236052 0.105393 0.050530
6.43537 0.03369 7.62229 -0.165715 -0.051399 -0.031175
5.62457 1.04450 8.14576 0.181812 0.011004 0.028083
4.23512 0.94461 8.06922 -0.167395 -0.081785 -0.044435
3.65782 13.35688 7.50191 0.191294 0.098712 0.035928
7.17954 2.07983 9.84324 -0.040348 0.085312 -0.015270
7.29924 3.45298 10.41761 -0.060970 -0.102603 -0.100838
6.33926 4.26138 9.80516 -0.054590 0.214888 0.035303
5.65291 3.46317 8.76525 0.092609 -0.058213 0.075472
6.13491 5.59682 10.15854 -0.018506 -0.152997 -0.082127
7.00655 6.08382 11.12203 0.084231 0.085786 0.083075
7.98806 5.28292 11.70847 0.048068 -0.199435 -0.027973
8.15758 3.93410 11.39842 0.008658 0.138923 0.063644
8.84244 6.13876 12.56102 -0.070884 0.035974 -0.058813
7.20143 7.47989 11.60870 -0.002766 0.026380 -0.049388
9.26368 8.60355 12.55218 -0.118401 0.030907 -0.147319
10.26636 8.54943 0.05191 0.134002 -0.002530 0.101116
11.25707 9.52438 0.08520 -0.149159 -0.009346 -0.119070
11.22274 10.58115 12.64797 0.130093 -0.057092 0.176517
10.18848 10.68359 11.72397 -0.166242 -0.012279 -0.128228
9.20752 9.69547 11.66754 0.112467 -0.016761 0.081422
12.57984 12.03107 0.42504 -0.034466 -0.030672 -0.007538
0.44864 12.16525 0.79907 0.033328 0.003527 0.038775
0.76799 12.56527 2.10380 -0.009953 -0.015446 -0.050616
13.20819 12.86519 2.99550 0.022619 0.005408 0.033326
11.87473 12.84015 2.56640 -0.029603 -0.007783 -0.040162
11.55513 12.40987 1.29409 0.019230 0.011187 0.041583
12.56066 12.38422 5.29165 -0.022065 -0.007992 0.009786
12.61180 13.09852 6.57295 0.065829 0.026772 -0.093794
0.19216 0.48322 6.50484 -0.001624 -0.002270 0.011074
0.67271 0.53532 5.07972 -0.101459 -0.086357 0.086002
0.60990 1.17677 7.63747 0.059397 0.044355 -0.026073
13.31476 0.97291 8.78700 -0.069987 -0.032370 0.067067
12.15368 0.20349 8.76638 0.023963 0.014124 -0.056681
11.79006 12.95733 7.67680 -0.049907 -0.000638 0.100117
11.45948 0.31042 10.06069 0.003281 0.002796 0.025776
0.04572 1.50024 10.20116 0.044521 -0.023038 -0.003333
11.92367 1.48135 12.21828 0.056800 0.012616 -0.024165
10.57496 1.49431 12.61654 -0.042636 0.004983 0.030341
10.20987 1.94052 0.41555 0.028168 -0.008246 -0.032103
11.18205 2.40718 1.30189 -0.041062 0.008259 0.003036
12.52690 2.37489 0.92701 0.027381 -0.012556 -0.038138
12.89982 1.90358 13.14074 -0.042260 0.012064 0.046582
9.78639 3.40283 3.06344 0.000575 -0.001036 -0.088947
8.84004 4.05001 2.26126 -0.036259 0.014712 0.074463
7.77448 4.73432 2.85561 0.027683 0.005108 -0.119451
7.64593 4.77994 4.24025 -0.026016 0.002982 0.109328
8.58674 4.11386 5.03920 0.056605 -0.023965 -0.069612
9.64651 3.42496 4.45800 -0.053129 0.031821 0.077159
5.41153 5.40925 5.40898 0.136642 0.203681 0.083443
5.13471 6.55342 6.35728 0.058065 -0.025609 -0.044608
6.24420 7.40604 6.34337 0.010295 0.099732 0.073286
7.18720 6.91592 5.31471 -0.092324 -0.058114 0.043707
6.39008 8.49027 7.20958 0.038846 -0.060754 -0.070508
5.32382 8.70068 8.06998 -0.106445 0.055952 0.088427
4.16899 7.91802 8.03432 -0.021105 -0.084456 -0.063110
4.04418 6.80985 7.18777 -0.027166 0.068326 0.069885
3.16632 8.54686 8.94375 0.061613 0.010672 -0.025740
5.12340 9.80456 9.04520 -0.088151 -0.120574 -0.084095
3.06116 10.84605 10.01610 0.190660 -0.044875 0.015618
1.70069 11.00220 9.74754 -0.197034 0.097020 -0.009999
1.02851 12.17459 10.09604 0.209357 -0.083316 0.002161
1.73426 13.25536 10.63427 -0.194597 0.022361 -0.067102
3.06078 13.05730 11.02159 0.179382 -0.104269 0.008951
3.72092 11.85743 10.73911 -0.165063 0.063587 -0.028500
1.49221 3.66166 10.05516 0.001068 -0.013817 -0.012240
0.09301 3.07759 10.20564 -0.002962 0.029876 -0.032693
12.56720 3.61001 9.21663 0.056638 0.044534 -0.081024
12.96346 4.33176 8.13889 -0.029547 -0.074284 0.107585
0.90272 4.55401 7.86437 0.043505 0.013002 -0.011888
1.85929 4.20903 8.75749 -0.047867 -0.015254 -0.020143
11.07699 5.90494 7.92864 0.013892 -0.052692 0.048271
10.87232 7.03252 7.01348 -0.107334 0.121628 0.086395
11.51520 6.74827 5.80204 0.043243 -0.004085 -0.092863
12.30201 5.50006 5.98840 -0.029295 0.020239 0.064233
11.39090 7.57690 4.68792 -0.098775 0.110387 0.096663
10.63173 8.72856 4.90295 0.114867 -0.143993 -0.097506
10.11150 9.05812 6.15370 -0.059238 0.046190 0.071043
10.18880 8.21863 7.25459 0.074671 -0.064740 -0.108969
9.33690 10.31146 6.02957 -0.029978 0.044901 0.044215
10.10075 9.71643 3.92387 -0.007671 0.005099 0.058028
8.61670 11.75343 4.14678 0.114559 0.086615 0.223498
7.82200 11.64706 3.00536 -0.100459 -0.060330 -0.161194
7.02630 12.71780 2.59090 0.129729 0.015775 0.164935
7.03245 0.36746 3.33901 -0.140683 -0.041436 -0.215961
7.87032 0.49107 4.44725 0.143046 -0.010471 0.175495
8.66451 12.96800 4.85052 -0.097666 -0.081188 -0.167057
5.58378 1.73570 1.94434 -0.079223 0.024994 0.017082
4.39559 2.46846 2.04989 0.075374 -0.049886 -0.030892
3.75545 2.88151 0.88374 -0.029239 0.022363 0.046629
4.27867 2.56247 13.09888 0.084246 -0.055222 0.000726
5.46266 1.82722 13.01786 -0.076723 0.044095 0.015475
6.13220 1.42223 0.70023 0.050858 -0.041128 -0.025189
12.06177 6.91969 10.95060 0.040557 -0.002601 0.044655
3.39877 8.53313 1.83812 -0.035739 -0.022129 -0.047964
6.18504 2.16148 8.83210 0.001579 0.016349 0.023292
8.40600 7.47696 12.35742 0.009096 -0.006726 -0.019194
13.38989 13.08061 4.39470 -0.014873 -0.002043 -0.010873
12.28215 1.06152 10.90242 -0.012913 -0.010046 -0.014596
6.72268 5.66146 4.89892 -0.004558 -0.005900 -0.000514
3.76554 9.71658 9.48039 -0.018676 0.016465 -0.010628
12.04513 5.06797 7.33599 0.010683 0.021463 -0.016722
9.31326 10.63120 4.66783 -0.012412 -0.008730 -0.035460
3.78408 11.15685 6.71691 0.034511 0.066501 0.049106
12.18069 4.90850 12.10854 -0.046510 -0.193219 0.041179
12.53035 9.01944 10.07915 -0.039406 0.193939 -0.162063
3.09965 6.28539 2.43620 0.050667 -0.226407 0.203929
3.31807 10.52702 0.60704 0.060358 0.245828 -0.042319
12.25161 11.52624 12.64395 0.039338 0.038222 -0.040380
7.76084 1.06611 10.18223 0.092863 -0.118685 0.072222
4.79922 3.83980 7.97744 -0.131719 0.059717 -0.114396
9.75816 5.77834 13.27991 0.113679 -0.038481 0.084697
6.48937 8.45022 11.39981 -0.034410 0.013492 -0.027195
10.93233 2.78503 2.61359 0.019197 -0.001024 0.021924
11.95333 11.35035 5.05101 -0.047280 -0.073311 -0.011622
1.49734 1.27270 4.57841 0.164625 0.139720 -0.097809
10.35280 13.38091 10.31347 -0.017898 -0.013679 0.015127
2.25371 3.73728 11.02579 0.005056 -0.018070 0.002463
1.23407 1.00885 10.83564 -0.001949 0.063603 0.006629
4.71591 4.46230 5.12232 -0.192805 -0.232928 -0.068636
8.17894 7.47490 4.87292 0.144842 0.084390 -0.056269
2.02969 8.14438 9.15534 -0.105516 -0.015768 0.028046
5.93399 10.64289 9.38379 0.145694 0.146248 0.056088
6.20387 1.44008 3.14461 0.012691 0.025010 0.065506
10.52380 5.69433 9.00715 -0.003653 0.036061 -0.017413
13.05207 4.93439 5.21418 0.024160 -0.007868 -0.062610
8.78208 10.93197 6.93374 0.018562 -0.040644 -0.001353
10.24225 9.73475 2.71692 0.011281 0.002252 -0.053798
1.34772 9.95170 11.92094 -0.009285 0.003219 -0.011486
1.04483 5.30549 0.46302 0.012407 -0.007596 0.019658
5.22662 10.41204 2.41264 0.040228 0.016021 -0.050660
5.38028 11.67630 4.54259 0.007652 -0.002387 -0.012177
2.21860 9.25810 6.18945 -0.038371 -0.005761 0.052545
2.07780 7.98252 4.06115 0.007939 0.019138 0.019183
6.49497 11.63297 6.70511 0.015462 -0.002117 0.003753
7.51663 0.08818 7.70679 0.091682 0.008715 0.017903
3.61060 1.72688 8.49251 -0.025433 0.017459 0.010320
2.58291 13.21655 7.49559 -0.095465 -0.010635 0.000305
5.37425 6.21677 9.68963 -0.037168 0.009488 -0.039713
8.93357 3.32410 11.85751 0.045928 -0.007875 0.040681
10.29110 7.73967 0.77260 0.003076 -0.016275 0.009766
12.03093 9.47939 0.84592 0.061225 -0.002933 0.067897
10.14295 11.53469 11.04613 -0.002025 -0.014595 0.004782
8.40616 9.78790 10.93906 -0.057953 -0.007743 -0.061065
1.24686 11.90569 0.10365 -0.002978 -0.006933 -0.000103
1.81031 12.59875 2.42243 0.000783 -0.000265 -0.002891
11.07710 13.13255 3.24847 -0.002829 0.003642 0.005165
10.51601 12.33933 0.97744 -0.014182 0.000030 -0.003141
1.47213 1.84192 7.60694 -0.002660 -0.004974 -0.012810
10.92888 12.28794 7.70862 -0.009808 -0.008588 0.003749
9.80836 1.12096 11.94015 -0.006366 -0.001972 -0.002844
9.16259 1.90135 0.71172 -0.018845 0.000262 0.001978
13.28604 2.69506 1.64262 -0.003012 -0.001519 -0.001156
0.48678 1.86601 12.88595 0.013905 -0.003295 -0.007999
8.97102 4.08745 1.18408 -0.006367 0.003092 -0.033652
7.05917 5.26979 2.22960 -0.005020 0.005376 0.002347
8.49834 4.16028 6.12582 -0.007489 0.004636 0.038167
10.39451 2.91915 5.07044 -0.000962 -0.000964 0.001807
7.26192 9.14288 7.21798 0.029888 0.007231 -0.016783
3.15130 6.19002 7.16996 -0.036948 -0.004052 0.015107
1.12506 10.20175 9.29178 -0.023811 -0.027774 -0.015349
13.43318 12.19660 9.93623 -0.121347 0.005801 -0.026636
3.59085 0.32126 11.53610 0.005909 0.000682 -0.000861
4.75773 11.74065 11.03242 0.090247 -0.014763 0.020535
13.23002 3.38077 11.21436 0.004229 -0.018859 -0.011986
11.51124 3.44477 9.42139 -0.034257 -0.008683 0.007188
1.17803 5.03417 6.92466 -0.004579 -0.003593 0.003848
2.91188 4.42590 8.57964 -0.003718 -0.004003 -0.007669
11.82483 7.32717 3.72150 0.021330 -0.009595 -0.067085
9.73950 8.46497 8.21410 -0.034451 0.008824 0.081476
7.79920 10.70888 2.45080 -0.007258 0.002512 0.000029
6.37362 12.60290 1.73090 -0.060350 -0.014583 -0.085215
7.85742 1.42830 5.00081 0.008571 -0.006430 -0.002008
9.29317 13.06445 5.72899 0.069322 0.005163 0.103225
4.00644 2.71675 3.03720 -0.004626 0.006683 0.036920
2.83593 3.46510 0.96043 0.019751 -0.002267 0.008944
5.88032 1.54992 12.05097 0.013022 -0.008443 -0.030931
7.06790 0.87003 0.62331 0.002410 -0.006215 -0.006154
11.27741 6.66685 10.34185 -0.009919 -0.008723 -0.012866
3.76173 2.88927 12.19997 -0.026517 0.008428 -0.027330
-----------------------------------------------------------------------------------
total drift: -0.029149 -0.046525 0.029848
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6076474957 eV
energy without entropy= -1428.6563718315 energy(sigma->0) = -1428.62388894
d Force =-0.8317723E-02[-0.395E-01, 0.228E-01] d Energy =-0.8086308E-02-0.231E-03
d Force =-0.4275475E+02[-0.429E+02,-0.426E+02] d Ewald =-0.4275464E+02-0.117E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.008086 1 .order 0.008318 -0.022841 0.039476
(g-gl).g = 0.317E-01 g.g = 0.319E-01 gl.gl = 0.419E-01
g(Force) = 0.319E-01 g(Stress)= 0.000E+00 ortho = 0.553E-04
gamma = 0.75648
trial = 0.71492
opt step = 0.26576 (harmonic = 0.26204) maximal distance =0.00247140
next E = -1428.619991 (d E = -0.00426)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.9729936E-02 (-0.1617689E+00)
number of electron 692.0000070 magnetization
augmentation part 29.4968709 magnetization
free energy = -0.142861737679E+04 energy without entropy= -0.142866636439E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.3141577E-02 (-0.4665917E-02)
number of electron 692.0000070 magnetization
augmentation part 29.5007297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8765
0.8765
free energy = -0.142862051837E+04 energy without entropy= -0.142866956647E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.4575793E-03 (-0.1443522E-03)
number of electron 692.0000070 magnetization
augmentation part 29.4969221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
0.9532 1.7597
free energy = -0.142862006079E+04 energy without entropy= -0.142866902114E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.7435800E-04 (-0.1064484E-03)
number of electron 692.0000070 magnetization
augmentation part 29.4951364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
2.1680 0.9360 0.9360
free energy = -0.142861998643E+04 energy without entropy= -0.142866878206E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.8069474E-06 (-0.1704205E-04)
number of electron 692.0000070 magnetization
augmentation part 29.4970674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
2.3558 0.9318 1.0259 1.0259
free energy = -0.142861998563E+04 energy without entropy= -0.142866877247E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) : 0.4102767E-06 (-0.3115429E-05)
number of electron 692.0000070 magnetization
augmentation part 29.4970674 magnetization
free energy = -0.142861998522E+04 energy without entropy= -0.142866876297E+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 -55.2372 3 -55.2561 4 -57.1715 5 -55.1021
6 -55.3043 7 -55.3210 8 -55.2071 9 -57.2452 10 -57.2638
11 -55.3656 12 -54.4450 13 -54.3270 14 -55.8787 15 -54.3839
16 -54.4984 17 -55.6960 18 -54.2745 19 -54.3770 20 -55.4280
21 -54.4285 22 -54.2656 23 -57.4389 24 -55.5494 25 -55.5469
26 -57.4805 27 -55.4481 28 -55.5547 29 -55.5208 30 -55.3700
31 -57.4135 32 -57.4608 33 -55.3415 34 -54.1398 35 -54.0881
36 -55.4469 37 -53.9020 38 -54.1624 39 -55.5903 40 -54.1577
41 -54.3237 42 -55.2705 43 -54.2829 44 -54.1413 45 -57.3153
46 -55.3460 47 -55.4260 48 -57.3105 49 -55.2961 50 -55.4973
51 -55.2700 52 -55.2146 53 -56.9603 54 -57.5157 55 -55.3920
56 -54.2237 57 -54.3101 58 -55.7191 59 -54.1984 60 -54.2934
61 -55.9962 62 -54.4003 63 -54.5764 64 -55.4240 65 -54.6831
66 -54.5265 67 -57.2368 68 -55.4094 69 -55.4086 70 -57.2933
71 -55.2512 72 -55.3541 73 -55.4023 74 -55.3320 75 -57.3411
76 -57.1891 77 -55.3339 78 -54.1918 79 -54.2419 80 -55.7697
81 -54.1578 82 -54.2118 83 -56.4700 84 -55.0583 85 -55.0475
86 -56.0631 87 -55.1953 88 -54.6357 89 -57.8814 90 -55.6178
91 -55.6247 92 -57.7337 93 -55.4318 94 -55.4618 95 -55.4413
96 -55.4187 97 -57.3608 98 -57.3110 99 -55.4721 100 -54.5623
101 -54.4493 102 -55.8811 103 -54.3330 104 -54.5407 105 -55.4801
106 -53.8106 107 -53.8688 108 -53.6698 109 -53.9955 110 -54.0608
111 -70.2836 112 -70.6237 113 -70.9145 114 -70.8749 115 -70.6975
116 -70.5805 117 -70.6082 118 -70.7021 119 -71.1955 120 -70.8015
121 -77.2584 122 -75.8420 123 -75.8148 124 -75.9468 125 -75.9992
126 -76.8700 127 -76.1044 128 -76.1969 129 -76.1515 130 -76.1559
131 -77.3138 132 -76.0901 133 -75.9476 134 -75.5419 135 -75.7738
136 -77.1885 137 -75.8668 138 -76.0235 139 -76.0235 140 -75.8920
141 -77.1405 142 -76.6956 143 -76.4525 144 -76.0665 145 -75.9973
146 -37.9585 147 -38.1043 148 -37.6266 149 -37.6375 150 -37.7588
151 -37.7679 152 -37.4873 153 -37.5183 154 -37.7575 155 -37.6618
156 -38.4061 157 -38.2163 158 -37.2923 159 -37.4256 160 -36.9664
161 -37.2875 162 -37.3443 163 -37.4336 164 -37.5884 165 -37.4527
166 -38.2933 167 -38.1243 168 -37.2608 169 -37.7313 170 -37.4236
171 -37.4492 172 -37.6315 173 -37.7313 174 -38.0423 175 -37.8744
176 -38.1789 177 -38.2693 178 -37.2837 179 -37.6890 180 -37.3823
181 -37.2157 182 -37.8762 183 -38.1197 184 -38.1935 185 -37.7549
186 -38.3342 187 -38.3676 188 -37.7105 189 -37.7601 190 -37.6075
191 -37.8268 192 -36.9042 193 -37.0555 194 -37.3529 195 -37.5876
196 -39.8701 197 -36.8320
E-fermi : -0.4084 XC(G=0): -7.3495 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9885 2.00000
2 -22.6363 2.00000
3 -22.6311 2.00000
4 -22.6250 2.00000
5 -22.6239 2.00000
6 -22.5728 2.00000
7 -22.5545 2.00000
8 -22.5312 2.00000
9 -22.4680 2.00000
10 -22.4450 2.00000
11 -22.4073 2.00000
12 -22.4018 2.00000
13 -22.3529 2.00000
14 -22.2850 2.00000
15 -22.2313 2.00000
16 -22.1106 2.00000
17 -22.0893 2.00000
18 -21.9823 2.00000
19 -21.9363 2.00000
20 -21.8992 2.00000
21 -21.8917 2.00000
22 -21.8758 2.00000
23 -21.7997 2.00000
24 -21.7443 2.00000
25 -21.5077 2.00000
26 -20.2635 2.00000
27 -19.9297 2.00000
28 -19.8653 2.00000
29 -19.8528 2.00000
30 -19.7732 2.00000
31 -19.7365 2.00000
32 -19.7317 2.00000
33 -19.6921 2.00000
34 -19.6380 2.00000
35 -19.3923 2.00000
36 -18.1511 2.00000
37 -18.0861 2.00000
38 -17.9758 2.00000
39 -17.9262 2.00000
40 -17.7529 2.00000
41 -17.2743 2.00000
42 -17.1314 2.00000
43 -17.1106 2.00000
44 -16.9747 2.00000
45 -16.9029 2.00000
46 -16.8447 2.00000
47 -16.7649 2.00000
48 -16.6914 2.00000
49 -16.5909 2.00000
50 -16.4082 2.00000
51 -16.0176 2.00000
52 -15.9512 2.00000
53 -15.8587 2.00000
54 -15.7545 2.00000
55 -15.6235 2.00000
56 -15.3611 2.00000
57 -15.2569 2.00000
58 -15.2319 2.00000
59 -15.0606 2.00000
60 -15.0058 2.00000
61 -14.9884 2.00000
62 -14.7807 2.00000
63 -14.7485 2.00000
64 -14.7196 2.00000
65 -14.4238 2.00000
66 -14.3343 2.00000
67 -14.2917 2.00000
68 -14.2185 2.00000
69 -14.1960 2.00000
70 -14.1746 2.00000
71 -14.0833 2.00000
72 -14.0350 2.00000
73 -13.9907 2.00000
74 -13.9694 2.00000
75 -13.9245 2.00000
76 -13.8655 2.00000
77 -13.7189 2.00000
78 -13.6530 2.00000
79 -13.4972 2.00000
80 -13.3912 2.00000
81 -13.0433 2.00000
82 -12.9213 2.00000
83 -12.8718 2.00000
84 -12.7599 2.00000
85 -12.6656 2.00000
86 -12.5550 2.00000
87 -12.5368 2.00000
88 -12.5099 2.00000
89 -12.4524 2.00000
90 -12.2924 2.00000
91 -12.1659 2.00000
92 -11.9918 2.00000
93 -11.9421 2.00000
94 -11.7375 2.00000
95 -11.6878 2.00000
96 -11.6197 2.00000
97 -11.4588 2.00000
98 -11.4481 2.00000
99 -11.3237 2.00000
100 -11.1974 2.00000
101 -11.1685 2.00000
102 -11.0738 2.00000
103 -11.0424 2.00000
104 -10.9917 2.00000
105 -10.9737 2.00000
106 -10.8993 2.00000
107 -10.8356 2.00000
108 -10.6913 2.00000
109 -10.6501 2.00000
110 -10.5736 2.00000
111 -10.5458 2.00000
112 -10.5332 2.00000
113 -10.4230 2.00000
114 -10.3752 2.00000
115 -10.3370 2.00000
116 -10.2674 2.00000
117 -10.2632 2.00000
118 -10.2029 2.00000
119 -10.1886 2.00000
120 -10.1035 2.00000
121 -10.0583 2.00000
122 -10.0043 2.00000
123 -9.9209 2.00000
124 -9.8030 2.00000
125 -9.7130 2.00000
126 -9.5742 2.00000
127 -9.4741 2.00000
128 -9.4193 2.00000
129 -9.3333 2.00000
130 -9.2206 2.00000
131 -9.1720 2.00000
132 -9.1163 2.00000
133 -9.0951 2.00000
134 -9.0417 2.00000
135 -8.9477 2.00000
136 -8.8614 2.00000
137 -8.8179 2.00000
138 -8.8020 2.00000
139 -8.7892 2.00000
140 -8.7096 2.00000
141 -8.6992 2.00000
142 -8.4695 2.00000
143 -8.4055 2.00000
144 -8.3505 2.00000
145 -8.2867 2.00000
146 -8.1387 2.00000
147 -8.1040 2.00000
148 -8.0704 2.00000
149 -8.0049 2.00000
150 -7.8997 2.00000
151 -7.8563 2.00000
152 -7.8343 2.00000
153 -7.7938 2.00000
154 -7.7826 2.00000
155 -7.7052 2.00000
156 -7.6660 2.00000
157 -7.6197 2.00000
158 -7.5701 2.00000
159 -7.5280 2.00000
160 -7.4183 2.00000
161 -7.3890 2.00000
162 -7.3446 2.00000
163 -7.2967 2.00000
164 -7.2145 2.00000
165 -7.1982 2.00000
166 -7.1616 2.00000
167 -7.1369 2.00000
168 -7.1252 2.00000
169 -7.1077 2.00000
170 -7.0895 2.00000
171 -7.0579 2.00000
172 -7.0355 2.00000
173 -7.0220 2.00000
174 -7.0003 2.00000
175 -6.9602 2.00000
176 -6.9347 2.00000
177 -6.9135 2.00000
178 -6.8899 2.00000
179 -6.8534 2.00000
180 -6.8214 2.00000
181 -6.8117 2.00000
182 -6.7946 2.00000
183 -6.7485 2.00000
184 -6.7394 2.00000
185 -6.6893 2.00000
186 -6.6867 2.00000
187 -6.6640 2.00000
188 -6.6388 2.00000
189 -6.5885 2.00000
190 -6.5722 2.00000
191 -6.5253 2.00000
192 -6.4795 2.00000
193 -6.4598 2.00000
194 -6.4396 2.00000
195 -6.3986 2.00000
196 -6.3816 2.00000
197 -6.3774 2.00000
198 -6.3549 2.00000
199 -6.3354 2.00000
200 -6.2939 2.00000
201 -6.2687 2.00000
202 -6.2286 2.00000
203 -6.1938 2.00000
204 -6.1828 2.00000
205 -6.1426 2.00000
206 -6.1270 2.00000
207 -6.1033 2.00000
208 -6.0953 2.00000
209 -6.0519 2.00000
210 -6.0241 2.00000
211 -6.0039 2.00000
212 -5.9936 2.00000
213 -5.9498 2.00000
214 -5.9448 2.00000
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216 -5.9017 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 -3810.70074 127.78577 -2971.05815 -196.19506 2266.38124 1106.84047
Hartree 6004.68616 9669.51461 6532.21841 -320.33053 1160.51422 203.56604
E(xc) -2772.08426 -2773.72279 -2771.72521 0.99378 5.80308 4.85398
Local -10826.27110-18516.59602-12251.37503 543.59251 -3356.08131 -1231.79900
n-local -1259.58089 -1257.80598 -1257.40770 -8.23042 0.20612 -5.07587
augment 137.17680 139.34475 140.92987 -0.36423 2.28007 0.26522
Kinetic 11610.26410 11693.89665 11662.59758 -17.01265 -82.17931 -74.92853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6955566 -21.7686212 -20.0058503 2.4534083 -3.0758895 3.7222980
in kB -13.4973138 -14.1971495 -13.0474983 1.6000740 -2.0060463 2.4276237
external PRESSURE = -13.5806539 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.732E+02 0.117E+02 -.703E-01 -.789E+02 -.125E+02 0.120E+01 0.573E+01 0.802E+00 -.113E+01 0.234E-03 0.347E-03 0.142E-03
-.339E+02 -.270E+02 0.651E+02 0.354E+02 0.295E+02 -.703E+02 -.153E+01 -.250E+01 0.514E+01 0.205E-03 0.205E-03 0.510E-03
-.413E+02 -.187E+02 0.139E+02 0.471E+02 0.198E+02 -.149E+02 -.576E+01 -.112E+01 0.979E+00 -.414E-03 0.326E-03 0.115E-03
-.407E+02 0.217E+02 0.633E+02 0.430E+02 -.230E+02 -.686E+02 -.234E+01 0.136E+01 0.524E+01 0.211E-03 0.818E-04 -.133E-03
0.241E+02 -.181E+02 -.569E+02 -.265E+02 0.195E+02 0.621E+02 0.241E+01 -.139E+01 -.521E+01 -.108E-04 -.122E-03 0.945E-04
0.228E+02 0.497E+02 0.548E+02 -.228E+02 -.547E+02 -.578E+02 0.467E-01 0.504E+01 0.299E+01 -.448E-03 -.252E-03 0.860E-04
0.381E+02 0.214E+02 0.615E+02 -.417E+02 -.220E+02 -.661E+02 0.353E+01 0.633E+00 0.464E+01 -.272E-03 -.300E-03 0.113E-03
-.212E+00 -.465E+02 -.370E+02 0.116E+00 0.515E+02 0.399E+02 0.113E+00 -.506E+01 -.293E+01 0.948E-04 0.345E-04 0.158E-04
-.276E+02 -.338E+02 -.468E+02 0.310E+02 0.343E+02 0.516E+02 -.334E+01 -.507E+00 -.478E+01 0.983E-04 -.893E-04 0.539E-04
0.379E+02 -.162E+02 -.448E+02 -.400E+02 0.175E+02 0.501E+02 0.210E+01 -.137E+01 -.534E+01 -.878E-04 0.119E-03 -.290E-03
0.441E+02 -.296E+02 -.180E+02 -.489E+02 0.327E+02 0.184E+02 0.483E+01 -.309E+01 -.424E+00 -.137E-03 0.272E-03 -.173E-03
-.144E+02 0.260E+02 0.250E+02 0.166E+02 -.276E+02 -.300E+02 -.222E+01 0.152E+01 0.507E+01 -.821E-04 0.303E-03 0.208E-03
-.398E+02 0.359E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.494E+01 0.293E+01 0.466E+00 -.331E-04 0.216E-03 -.291E-04
0.562E+02 0.255E+01 0.317E+02 -.618E+02 -.440E+01 -.361E+02 0.560E+01 0.185E+01 0.431E+01 0.161E-03 -.214E-03 -.580E-05
0.959E+01 -.183E+02 0.178E+02 -.125E+02 0.201E+02 -.226E+02 0.290E+01 -.184E+01 0.485E+01 -.111E-03 0.265E-03 0.629E-04
-----------------------------------------------------------------------------------------------
0.861E+01 0.436E+01 0.599E+02 0.449E-12 0.661E-12 -.274E-12 -.862E+01 -.440E+01 -.599E+02 -.135E-01 -.336E-02 0.299E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60286 6.02741 11.86520 0.021077 -0.036782 0.035454
0.29823 6.72523 12.46543 -0.008976 0.011562 -0.011513
0.38384 8.00066 11.88937 -0.010020 0.008272 -0.008748
12.77401 8.11520 10.85918 0.016143 0.024168 0.008372
1.30547 8.94595 12.32541 0.003003 0.009946 -0.004263
2.11832 8.52990 13.37272 0.018143 -0.020434 0.024655
2.04567 7.24582 0.46048 0.008402 -0.012290 0.015017
1.13976 6.29085 0.01297 0.004534 -0.010251 0.015633
2.89859 7.21464 1.67635 -0.014284 -0.004873 -0.004956
3.01400 9.35793 0.74504 -0.012465 0.019893 -0.016402
3.66063 9.11225 3.11070 0.013028 0.014487 -0.000866
4.59194 10.14035 3.25170 -0.012187 -0.015888 -0.004077
4.67534 10.85474 4.44831 0.001006 0.008413 0.004801
3.82255 10.52201 5.49860 -0.017297 0.007640 0.028501
2.89647 9.47770 5.36545 0.013950 0.027988 0.014219
2.81548 8.77418 4.17646 -0.000259 0.009925 0.022467
4.46516 12.33287 7.01714 -0.023989 0.013483 -0.003043
5.85293 12.43762 7.04986 0.020980 0.022468 0.011822
6.43421 0.03212 7.62109 -0.015307 0.025954 0.016325
5.62544 1.04397 8.14566 0.043346 0.020235 0.019639
4.23316 0.94492 8.06930 -0.007765 -0.005638 -0.003945
3.65916 13.35773 7.50209 0.019341 0.021324 0.008149
7.17999 2.07790 9.84268 0.003562 0.007419 0.011575
7.29893 3.45088 10.41607 -0.012294 0.007141 -0.007962
6.33901 4.26374 9.80581 -0.021391 0.031007 -0.006352
5.65344 3.46365 8.76574 0.002590 -0.009922 0.000805
6.13411 5.59698 10.15824 0.003621 -0.002333 -0.004741
7.00693 6.08573 11.12361 0.018347 -0.009004 -0.002536
7.98788 5.28080 11.70840 0.021991 -0.038786 -0.004377
8.15791 3.93373 11.39877 0.001670 -0.000767 0.002878
8.84148 6.13795 12.56121 0.006533 0.017668 -0.005831
7.20052 7.48223 11.60960 -0.001278 0.010220 -0.041302
9.26258 8.60475 12.55242 -0.021355 -0.011329 -0.041373
10.26739 8.54894 0.05399 0.005905 -0.015570 -0.004824
11.25626 9.52446 0.08420 -0.025483 -0.015329 -0.004587
11.22442 10.58139 12.64873 0.006557 -0.007641 0.026900
10.18767 10.68522 11.72221 -0.026856 -0.017429 -0.010190
9.20857 9.69686 11.66844 0.003661 -0.030068 -0.000524
12.57994 12.03176 0.42477 -0.007988 -0.023644 0.004069
0.44924 12.16557 0.79946 -0.003662 -0.005617 0.001987
0.76803 12.56520 2.10350 -0.004420 -0.002204 -0.005584
13.20820 12.86531 2.99591 0.008859 -0.002848 -0.002155
11.87426 12.83996 2.56623 0.001051 0.002070 -0.005603
11.55521 12.40986 1.29434 0.001988 0.003047 0.007322
12.55988 12.38294 5.29134 -0.025537 -0.022791 -0.003268
12.61186 13.09824 6.57180 0.011910 0.015302 -0.006183
0.19208 0.48348 6.50497 0.011876 0.005283 0.007578
0.67287 0.53584 5.08032 -0.006120 -0.008676 0.001744
0.61091 1.17756 7.63763 0.003263 0.009142 0.004087
13.31454 0.97217 8.78788 -0.005462 0.007723 0.011177
12.15373 0.20326 8.76546 -0.001947 0.013958 0.005139
11.78888 12.95679 7.67718 0.000103 -0.002317 0.014365
11.45926 0.31007 10.06076 -0.002000 -0.003955 0.003989
0.04583 1.50127 10.20194 0.028104 -0.048744 -0.014289
11.92419 1.48129 12.21800 0.007225 0.009931 0.000276
10.57471 1.49447 12.61668 -0.005355 -0.003263 -0.000710
10.21036 1.94053 0.41537 -0.001331 -0.003276 -0.006609
11.18217 2.40710 1.30208 -0.015154 0.007896 0.000339
12.52729 2.37492 0.92687 -0.000697 -0.003334 -0.006410
12.89949 1.90369 13.14119 -0.003290 0.001098 0.007453
9.78711 3.40249 3.06308 -0.011754 0.004476 -0.017772
8.84010 4.04988 2.26176 -0.012076 0.005126 0.006990
7.77432 4.73400 2.85414 0.006144 0.013690 -0.008817
7.64519 4.77896 4.24078 0.003141 0.003285 0.012932
8.58735 4.11310 5.03862 0.008605 0.006744 -0.005276
9.64695 3.42480 4.45900 -0.013862 0.006373 0.001816
5.41138 5.40859 5.40813 0.018675 0.030925 0.027060
5.13519 6.55268 6.35594 0.006460 0.005029 0.010646
6.24415 7.40720 6.34406 0.010659 0.024109 0.012272
7.18665 6.91582 5.31464 0.004979 0.017731 0.019280
6.39092 8.49075 7.20958 0.002357 -0.002044 0.000786
5.32324 8.70178 8.07131 -0.023483 -0.003697 -0.002402
4.16952 7.91649 8.03344 -0.029798 -0.006382 0.000466
4.04371 6.80923 7.18763 -0.004914 0.007889 0.007359
3.16694 8.54560 8.94339 -0.005541 0.003796 -0.006278
5.12400 9.80486 9.04563 -0.016372 -0.004985 -0.016228
3.06238 10.84556 10.01669 0.040558 -0.016543 -0.008755
1.69886 11.00213 9.74711 -0.015787 0.005790 -0.005798
1.03046 12.17398 10.09653 0.008965 -0.014552 -0.009461
1.73294 13.25640 10.63498 -0.030234 0.003185 -0.024616
3.06259 13.05797 11.02265 0.017672 -0.025991 -0.012113
3.71962 11.85861 10.73968 -0.008262 -0.013891 -0.014229
1.49216 3.66281 10.05559 -0.003264 -0.025067 -0.010601
0.09256 3.07876 10.20610 0.010903 0.020617 -0.014928
12.56756 3.61100 9.21704 0.008602 -0.002838 -0.026203
12.96398 4.33051 8.14004 -0.005387 0.000305 0.009615
0.90407 4.55443 7.86411 -0.024850 -0.002700 0.002745
1.85944 4.20935 8.75735 -0.019190 -0.014550 0.002027
11.07714 5.90382 7.92873 0.005054 -0.011925 0.021096
10.87151 7.03267 7.01418 -0.024801 0.039816 0.004391
11.51574 6.74705 5.80153 0.003421 0.020591 -0.020398
12.30257 5.49847 5.98895 -0.005557 0.017661 0.005955
11.39057 7.57717 4.68842 -0.009959 0.011666 0.004682
10.63302 8.72729 4.90245 0.012813 -0.014609 -0.028802
10.11116 9.05938 6.15409 -0.013387 -0.004044 0.012056
10.18948 8.21846 7.25379 -0.003897 0.007846 -0.000110
9.33637 10.31255 6.02966 -0.012508 0.020476 0.011146
10.10091 9.71594 3.92374 -0.008512 0.015840 0.015534
8.61693 11.75497 4.14750 0.032243 -0.023963 0.049060
7.82104 11.64542 3.00271 0.004920 -0.013686 0.005485
7.02720 12.71805 2.59194 0.017656 -0.013133 0.010675
7.03082 0.36836 3.33772 -0.009173 -0.018491 -0.035815
7.87087 0.49304 4.44915 0.025022 -0.017700 0.019190
8.66343 12.96857 4.84892 0.004278 -0.027761 -0.003409
5.58277 1.73712 1.94403 0.000797 -0.024616 0.014093
4.39525 2.46862 2.04919 0.026435 -0.016848 0.008332
3.75424 2.88204 0.88360 0.011059 -0.002188 0.018714
4.27934 2.56218 13.09878 0.003500 -0.005064 -0.002350
5.46235 1.82753 13.01794 -0.011657 0.004430 0.001833
6.13314 1.42203 0.70004 0.007889 -0.013122 0.000546
12.06179 6.91948 10.95085 0.016244 0.005890 0.014881
3.39839 8.53298 1.83728 -0.007789 -0.001732 -0.009616
6.18535 2.16125 8.83233 0.001645 0.000361 0.009789
8.40473 7.47763 12.35888 0.020970 -0.005328 -0.027390
13.38941 13.08034 4.39475 0.005710 0.012671 -0.000958
12.28208 1.06044 10.90268 0.005016 0.012849 -0.009736
6.72250 5.66153 4.89809 -0.025014 -0.021373 0.012583
3.76610 9.71632 9.48096 -0.005888 0.002825 -0.021064
12.04493 5.06681 7.33545 0.031548 -0.003915 0.016064
9.31219 10.63133 4.66758 0.015676 -0.017087 -0.021159
3.78458 11.15630 6.71840 -0.010126 -0.012566 -0.036068
12.17933 4.90503 12.10978 0.000762 -0.037781 0.001609
12.53058 9.02297 10.07751 -0.014240 0.028325 -0.037378
3.09946 6.28121 2.43725 0.016977 -0.023895 0.053633
3.31944 10.53153 0.60656 0.004671 0.033009 -0.012070
12.25219 11.52785 12.64285 0.026923 0.012420 -0.005102
7.76186 1.06217 10.18180 0.018927 0.013864 0.031917
4.79847 3.84114 7.97705 -0.037052 0.007397 -0.032367
9.75866 5.77654 13.27994 0.033701 0.006089 0.027178
6.48852 8.45328 11.40058 -0.008140 -0.029213 -0.021960
10.93316 2.78467 2.61429 0.008345 -0.000730 0.001287
11.95205 11.34839 5.05069 -0.007837 -0.011093 0.001787
1.49906 1.27471 4.57798 0.030189 0.018248 -0.021401
10.35207 13.38078 10.31266 0.000068 -0.004723 0.016700
2.25373 3.73769 11.02621 0.002410 -0.012826 -0.003978
1.23457 1.01042 10.83729 -0.028978 0.040848 -0.017905
4.71417 4.45860 5.12107 -0.031836 -0.014683 -0.003417
8.17964 7.47633 4.87318 0.045364 0.016775 -0.021480
2.02922 8.14295 9.15468 -0.029111 0.014623 0.016865
5.93548 10.64536 9.38535 0.029097 0.013427 -0.004079
6.20396 1.44149 3.14584 -0.029306 0.032774 -0.002996
10.52395 5.69408 9.00693 -0.010089 0.019842 0.008240
13.05354 4.93301 5.21391 -0.015231 0.019045 -0.015546
8.78139 10.93334 6.93307 0.009652 -0.030282 0.023757
10.24222 9.73463 2.71618 0.004358 0.001464 -0.002922
1.34845 9.95499 11.92027 -0.014418 -0.017304 -0.007985
1.04387 5.30196 0.46389 0.018469 0.028877 0.005419
5.22742 10.41272 2.41218 0.004509 -0.002696 -0.011901
5.38131 11.67801 4.54317 0.004502 -0.006895 -0.011565
2.21791 9.25739 6.18959 -0.004006 0.008941 0.017910
2.07647 7.98056 4.06036 0.012717 0.024775 0.018814
6.49525 11.63034 6.70387 0.013853 0.021425 0.012964
7.51764 0.08833 7.70659 0.018776 0.001277 0.009796
3.61027 1.72923 8.49374 -0.015486 -0.015121 -0.007875
2.58200 13.21601 7.49537 -0.021010 0.002730 0.002690
5.37277 6.21938 9.68962 0.001916 -0.033599 -0.019764
8.93496 3.32125 11.85747 0.001284 0.038873 0.018926
10.29030 7.73756 0.77391 0.013979 0.008963 -0.001555
12.03157 9.47904 0.84671 0.013446 0.003734 0.014800
10.14341 11.53711 11.04499 -0.008184 -0.025721 0.006728
8.40550 9.78847 10.93870 -0.010961 -0.011635 -0.017159
1.24676 11.90580 0.10338 0.002056 -0.005397 0.001870
1.81035 12.59880 2.42257 -0.001931 -0.000733 -0.004365
11.07698 13.13263 3.24878 -0.003038 0.001195 0.000301
10.51583 12.33928 0.97741 -0.004492 0.000537 -0.000543
1.47313 1.84283 7.60757 -0.007024 -0.008837 -0.015699
10.92760 12.28670 7.70812 0.002710 0.005500 0.008943
9.80845 1.12090 11.93976 -0.006059 -0.000617 0.002872
9.16278 1.90130 0.71183 -0.008325 0.000995 -0.000893
13.28605 2.69523 1.64289 -0.001087 -0.002861 -0.004181
0.48684 1.86612 12.88592 -0.000308 -0.002570 -0.001974
8.97122 4.08760 1.18364 -0.006780 -0.000042 -0.003720
7.05837 5.27036 2.22949 0.002066 -0.000356 -0.003342
8.49840 4.16029 6.12608 -0.003376 0.001607 0.011567
10.39560 2.91832 5.07084 -0.013184 0.008654 -0.001568
7.26322 9.14478 7.21896 -0.000650 -0.021824 -0.022692
3.15034 6.18807 7.16900 -0.004983 0.024719 0.020560
1.12513 10.19943 9.29071 -0.020741 0.007183 0.001402
13.43223 12.19647 9.93647 -0.025906 0.003841 -0.012726
3.59092 0.32383 11.53727 0.006991 -0.024443 -0.009612
4.75898 11.74038 11.03275 0.011063 -0.001770 0.000897
13.22973 3.38176 11.21530 0.006120 -0.021165 -0.022425
11.51102 3.44456 9.42150 -0.012927 -0.001570 0.002008
1.17821 5.03447 6.92452 -0.000308 0.000313 -0.008560
2.91200 4.42620 8.57966 0.001287 -0.004780 -0.005083
11.82607 7.32625 3.72028 -0.013526 0.012489 0.000139
9.73852 8.46604 8.21530 0.004619 -0.015168 0.005262
7.80013 10.70584 2.45010 -0.016216 0.020431 -0.003839
6.37274 12.60246 1.72978 -0.008707 0.001243 -0.013819
7.85644 1.43124 5.00175 0.017245 -0.026069 -0.002969
9.29385 13.06507 5.72984 0.014165 -0.007417 0.023572
4.00586 2.71693 3.03735 0.005898 -0.000012 0.012489
2.83482 3.46535 0.96027 0.016009 0.000136 0.006572
5.88085 1.54960 12.05073 -0.000672 0.000048 -0.012240
7.06891 0.86955 0.62334 -0.006155 -0.000485 -0.004455
11.27742 6.66666 10.34208 -0.012588 -0.005479 -0.014929
3.76134 2.88993 12.19952 -0.004425 -0.006109 -0.002693
-----------------------------------------------------------------------------------
total drift: -0.032227 -0.039940 0.037692
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6199852163 eV
energy without entropy= -1428.6687629667 energy(sigma->0) = -1428.63624447
d Force = 0.1241487E-01[ 0.281E-04, 0.248E-01] d Energy = 0.1233772E-01 0.771E-04
d Force = 0.2689076E+02[ 0.268E+02, 0.269E+02] d Ewald = 0.2689073E+02 0.306E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1123168E-02 (-0.4391196E-01)
number of electron 692.0000071 magnetization
augmentation part 29.4980793 magnetization
free energy = -0.142862110879E+04 energy without entropy= -0.142866987659E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.9454551E-03 (-0.1190807E-02)
number of electron 692.0000071 magnetization
augmentation part 29.4980253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
0.9019
free energy = -0.142862205425E+04 energy without entropy= -0.142867072237E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.7360013E-04 (-0.4197285E-04)
number of electron 692.0000071 magnetization
augmentation part 29.4986090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
1.0397 1.6837
free energy = -0.142862198065E+04 energy without entropy= -0.142867062918E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.2349552E-04 (-0.1486302E-04)
number of electron 692.0000071 magnetization
augmentation part 29.4982417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3599
2.2272 0.9263 0.9263
free energy = -0.142862195715E+04 energy without entropy= -0.142867055701E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) : 0.6795526E-06 (-0.2930568E-05)
number of electron 692.0000071 magnetization
augmentation part 29.4982417 magnetization
free energy = -0.142862195647E+04 energy without entropy= -0.142867048592E+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 -57.1505 2 -55.2384 3 -55.2576 4 -57.1678 5 -55.1027
6 -55.3051 7 -55.3219 8 -55.2060 9 -57.2412 10 -57.2622
11 -55.3600 12 -54.4410 13 -54.3212 14 -55.8782 15 -54.3786
16 -54.4935 17 -55.7008 18 -54.2790 19 -54.3800 20 -55.4315
21 -54.4305 22 -54.2700 23 -57.4412 24 -55.5490 25 -55.5466
26 -57.4809 27 -55.4464 28 -55.5532 29 -55.5202 30 -55.3677
31 -57.4116 32 -57.4646 33 -55.3407 34 -54.1374 35 -54.0875
36 -55.4453 37 -53.9013 38 -54.1614 39 -55.5887 40 -54.1559
41 -54.3219 42 -55.2691 43 -54.2823 44 -54.1402 45 -57.3182
46 -55.3453 47 -55.4254 48 -57.3072 49 -55.2948 50 -55.4964
51 -55.2696 52 -55.2144 53 -56.9585 54 -57.5145 55 -55.3911
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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 -3809.10498 129.37615 -2968.99349 -197.06757 2267.97432 1107.53121
Hartree 6005.97813 9671.37116 6533.63379 -320.24487 1160.56415 204.12454
E(xc) -2772.15489 -2773.80699 -2771.79255 0.99075 5.80760 4.85487
Local -10829.18351-18520.12968-12254.66281 544.17042 -3357.39579 -1233.08908
n-local -1259.65510 -1257.97805 -1257.52126 -8.21626 0.16195 -5.06627
augment 137.15545 139.34902 140.90146 -0.36074 2.27378 0.26345
Kinetic 11610.33071 11695.10812 11662.62975 -16.87727 -82.18569 -74.90651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8198141 -20.8958741 -19.9907221 2.3944537 -2.7996739 3.7122183
in kB -13.5783526 -13.6279577 -13.0376320 1.5616247 -1.8259029 2.4210499
external PRESSURE = -13.4146475 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.864E+01 0.420E+01 0.604E+02 -.853E-13 0.142E-11 -.142E-12 -.871E+01 -.424E+01 -.603E+02 0.257E-01 -.377E-02 0.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60390 6.02680 11.86627 -0.006854 0.016297 -0.017348
0.29828 6.72554 12.46546 0.008305 0.003271 0.008569
0.38331 8.00091 11.88909 0.024557 0.008722 0.020525
12.77455 8.11567 10.85968 -0.028636 0.017009 -0.032134
1.30557 8.94547 12.32569 -0.002349 -0.016990 0.002225
2.11860 8.52934 13.37309 0.002753 -0.007401 0.000382
2.04601 7.24558 0.46113 -0.003377 -0.007775 -0.002156
1.13998 6.29131 0.01322 0.002422 0.023919 -0.008512
2.89822 7.21488 1.67631 0.019022 -0.037004 0.056161
3.01347 9.35792 0.74455 0.002447 0.001936 0.011111
3.66083 9.11252 3.11083 -0.009444 -0.009036 -0.004259
4.59172 10.13997 3.25144 0.003891 0.012167 0.016258
4.67491 10.85458 4.44842 -0.003885 -0.000472 0.002304
3.82223 10.52299 5.49992 0.006598 -0.023230 -0.073134
2.89677 9.47864 5.36615 -0.002934 0.007465 0.009973
2.81593 8.77499 4.17732 0.011314 0.018413 0.009585
4.46505 12.33362 7.01710 -0.012719 -0.021561 -0.015867
5.85289 12.43847 7.05038 0.009764 0.032207 0.016103
6.43410 0.03337 7.62194 0.018219 -0.016320 -0.002511
5.62649 1.04474 8.14628 -0.021943 0.011966 0.011225
4.23351 0.94466 8.06916 0.017663 0.011877 0.007146
3.65935 13.35812 7.50228 -0.010308 0.005113 0.001588
7.17996 2.07870 9.84320 0.000885 0.025139 0.011887
7.29865 3.45172 10.41629 -0.022853 -0.012466 -0.025663
6.33844 4.26397 9.80542 -0.003088 0.012026 0.002391
5.65336 3.46321 8.76562 -0.053042 0.027052 -0.043975
6.13446 5.59686 10.15819 -0.000718 -0.018738 -0.013908
7.00737 6.08488 11.12306 0.033545 0.009337 0.012971
7.98860 5.28026 11.70829 0.010654 0.004552 0.000444
8.15786 3.93382 11.39875 -0.006741 0.010563 0.000296
8.84196 6.13872 12.56098 0.047222 -0.026703 0.022354
7.20076 7.48184 11.60808 0.038301 -0.056513 -0.021507
9.26227 8.60405 12.55110 0.012262 -0.020754 0.002631
10.26726 8.54862 0.05322 -0.003162 -0.006175 -0.014787
11.25574 9.52397 0.08436 -0.001153 -0.000936 0.004326
11.22412 10.58109 12.64932 0.001639 0.002543 0.000470
10.18710 10.68421 11.72243 -0.003880 -0.018633 0.009904
9.20836 9.69554 11.66816 -0.002868 0.002919 -0.024669
12.57967 12.03084 0.42497 0.007676 -0.007030 0.009778
0.44895 12.16530 0.79940 0.003214 -0.008146 0.005829
0.76789 12.56515 2.10342 0.006856 -0.006094 -0.013162
13.20847 12.86519 2.99572 -0.000476 0.006443 0.011026
11.87444 12.84008 2.56611 -0.001936 0.003668 0.005036
11.55525 12.40996 1.29448 -0.006458 -0.005601 -0.002549
12.55934 12.38263 5.29134 0.020362 0.041203 0.013534
12.61220 13.09878 6.57196 -0.008331 -0.008789 -0.007830
0.19247 0.48356 6.50516 0.002789 -0.000301 -0.008148
0.67264 0.53542 5.08019 0.040964 0.034636 -0.017377
0.61070 1.17760 7.63770 0.002114 0.006238 0.003903
13.31444 0.97263 8.78795 -0.008228 -0.012491 -0.004781
12.15366 0.20375 8.76589 -0.005595 -0.000750 -0.019255
11.78923 12.95688 7.67750 0.010812 0.015351 0.014439
11.45927 0.31006 10.06086 0.002539 0.006596 0.018293
0.04665 1.49949 10.20128 -0.003905 0.035404 0.002421
11.92425 1.48161 12.21809 0.006150 0.003334 -0.016379
10.57462 1.49432 12.61662 0.000541 0.000547 0.000924
10.21017 1.94043 0.41523 -0.007463 -0.000046 -0.001192
11.18168 2.40736 1.30203 0.005443 0.001061 -0.008241
12.52715 2.37481 0.92672 -0.010120 0.001521 0.004479
12.89949 1.90369 13.14128 -0.001351 0.001042 0.003615
9.78654 3.40273 3.06265 0.006265 -0.006707 0.001381
8.83972 4.05007 2.26182 -0.006464 0.004932 -0.009392
7.77455 4.73451 2.85432 -0.001727 0.013417 -0.000139
7.64551 4.77935 4.24101 -0.017251 0.004067 0.007952
8.58743 4.11353 5.03863 0.004759 0.004690 0.009640
9.64640 3.42504 4.45876 -0.004279 0.003971 -0.007216
5.41199 5.40972 5.40920 -0.047616 -0.058501 -0.004025
5.13524 6.55305 6.35666 0.022200 0.009199 0.002354
6.24449 7.40758 6.34423 0.001014 0.011944 0.009756
7.18696 6.91639 5.31524 0.048818 0.009437 -0.024073
6.39074 8.49054 7.20961 -0.011099 -0.004006 0.004573
5.32271 8.70134 8.07084 -0.028096 0.016670 0.016019
4.16846 7.91675 8.03372 -0.001314 -0.008858 -0.015326
4.04370 6.80966 7.18789 -0.005665 0.012917 0.012039
3.16658 8.54609 8.94331 -0.042776 -0.012148 -0.000946
5.12333 9.80462 9.04501 0.034758 0.022132 -0.010214
3.06323 10.84521 10.01625 -0.016709 -0.013319 -0.017389
1.69894 11.00233 9.74707 0.003573 -0.001369 -0.004280
1.03015 12.17372 10.09610 -0.000476 -0.005225 -0.009559
1.73242 13.25619 10.63402 0.000954 0.021079 -0.003567
3.06258 13.05699 11.02197 -0.014013 -0.009679 -0.018810
3.71976 11.85784 10.73908 0.001823 0.002706 -0.003269
1.49208 3.66171 10.05514 0.007358 -0.005579 0.000472
0.09302 3.07903 10.20551 -0.005090 -0.013444 -0.033878
12.56771 3.61062 9.21612 -0.012166 -0.014707 0.007727
12.96366 4.33090 8.13999 0.005001 -0.010593 0.007143
0.90292 4.55422 7.86427 0.030981 0.005885 -0.008691
1.85882 4.20882 8.75745 -0.002998 -0.005317 -0.022201
11.07725 5.90379 7.92934 0.009675 0.016009 -0.014458
10.87100 7.03383 7.01410 0.012198 -0.028970 0.006164
11.51568 6.74804 5.80107 -0.008254 -0.001286 0.036666
12.30224 5.49948 5.98897 0.003144 0.010877 0.007403
11.39037 7.57744 4.68841 -0.010012 0.022850 -0.013570
10.63302 8.72723 4.90173 -0.011793 0.005595 0.026662
10.11086 9.05888 6.15434 -0.011567 0.025358 -0.033858
10.18916 8.21875 7.25402 0.000846 0.005570 -0.012779
9.33615 10.31284 6.02997 0.030278 -0.043924 -0.008809
10.10061 9.71656 3.92425 0.021910 -0.021691 -0.033341
8.61784 11.75378 4.14876 -0.004541 0.005229 -0.007395
7.82147 11.64550 3.00367 0.006103 -0.007663 0.010978
7.02746 12.71758 2.59195 0.012631 -0.010705 0.006124
7.03103 0.36753 3.33702 -0.013488 0.035365 0.005115
7.87146 0.49192 4.44916 0.000754 -0.027089 -0.017377
8.66388 12.96756 4.84930 0.007998 -0.020171 0.007163
5.58309 1.73595 1.94454 -0.020644 0.000391 -0.024894
4.39615 2.46806 2.04965 0.001255 -0.005575 0.000540
3.75493 2.88182 0.88420 0.010325 -0.003256 0.008320
4.27924 2.56211 13.09874 0.006438 -0.006959 0.016599
5.46209 1.82757 13.01797 0.001734 -0.005382 -0.001760
6.13310 1.42169 0.70012 -0.009142 -0.005514 -0.004545
12.06227 6.91972 10.95123 -0.006424 -0.017615 0.004840
3.39827 8.53297 1.83724 -0.014323 0.004527 -0.009158
6.18531 2.16133 8.83256 0.011274 0.021261 0.021193
8.40574 7.47727 12.35761 -0.009233 -0.009171 -0.037124
13.38973 13.08080 4.39470 -0.018546 -0.012852 -0.001980
12.28225 1.06115 10.90231 -0.010313 -0.005944 -0.000558
6.72180 5.66087 4.89872 0.023701 0.040336 0.020688
3.76575 9.71648 9.48016 0.009584 0.006182 -0.016602
12.04594 5.06704 7.33610 -0.024764 0.043542 -0.008120
9.31298 10.63078 4.66702 -0.008134 0.006545 0.039068
3.78412 11.15608 6.71687 0.006008 0.066701 0.062482
12.17976 4.90493 12.10946 -0.002802 -0.069572 0.016930
12.53008 9.02277 10.07687 -0.000307 0.018872 -0.016543
3.10003 6.28174 2.43855 0.001336 0.006979 0.016429
3.31917 10.53117 0.60634 0.006659 0.055119 -0.019592
12.25283 11.52774 12.64303 -0.003696 -0.012377 -0.010407
7.76213 1.06377 10.18289 0.028120 -0.010893 0.033645
4.79758 3.84096 7.97619 0.019129 -0.018898 0.018259
9.75953 5.77727 13.28075 -0.012331 0.022023 -0.010009
6.48853 8.45148 11.39969 -0.044034 0.032043 -0.032513
10.93317 2.78475 2.61412 -0.010224 0.008212 0.006261
11.95220 11.34864 5.05084 -0.033618 -0.051974 -0.009496
1.49945 1.27466 4.57747 -0.004305 -0.011508 0.002056
10.35229 13.38068 10.31341 -0.001712 -0.007349 0.012438
2.25380 3.73718 11.02597 -0.002419 -0.018385 -0.011338
1.23354 1.01118 10.83626 0.023298 -0.017512 -0.005724
4.71373 4.45927 5.12134 0.005390 0.041955 0.018850
8.18080 7.47641 4.87246 -0.021781 -0.017225 0.008959
2.02848 8.14382 9.15538 -0.006625 0.018584 0.010475
5.93591 10.64502 9.38476 -0.007956 -0.016842 -0.014385
6.20305 1.44205 3.14538 0.039593 -0.036717 0.045327
10.52360 5.69475 9.00724 -0.010093 0.012143 0.013828
13.05264 4.93400 5.21352 -0.012459 0.016591 -0.017329
8.78189 10.93202 6.93398 -0.013707 0.003942 0.034229
10.24236 9.73471 2.71631 -0.000656 0.006257 0.012869
1.34780 9.95348 11.92023 -0.007609 0.012172 -0.014223
1.04471 5.30389 0.46379 0.010151 -0.019116 0.023958
5.22732 10.41244 2.41196 0.003976 -0.002354 -0.009292
5.38114 11.67729 4.54265 0.010674 0.002117 -0.009706
2.21800 9.25787 6.19009 -0.003585 0.009528 0.016682
2.07725 7.98190 4.06117 -0.000989 0.009615 0.018780
6.49559 11.63178 6.70463 0.017852 0.014217 0.009400
7.51790 0.08832 7.70694 0.010597 0.004079 0.010717
3.60990 1.72807 8.49313 -0.019130 -0.001043 -0.000752
2.58164 13.21625 7.49552 -0.002926 0.007784 0.003389
5.37327 6.21758 9.68902 -0.015126 -0.008159 -0.025883
8.93458 3.32328 11.85805 0.023652 0.008223 0.027321
10.29096 7.73846 0.77347 0.008004 -0.012206 0.009698
12.03179 9.47926 0.84692 -0.002280 -0.001389 0.005733
10.14302 11.53561 11.04554 -0.010410 -0.010350 -0.006130
8.40536 9.78795 10.93829 -0.008207 -0.013683 -0.016708
1.24685 11.90561 0.10352 -0.003216 -0.004642 0.003359
1.81028 12.59876 2.42240 -0.003148 -0.000170 -0.005352
11.07692 13.13264 3.24870 0.002092 0.001571 -0.002471
10.51575 12.33931 0.97740 0.000003 0.001746 0.002182
1.47262 1.84229 7.60691 0.008847 0.004316 -0.011566
10.92806 12.28724 7.70854 -0.005189 -0.002922 0.007975
9.80824 1.12090 11.93997 -0.006548 -0.001976 -0.000781
9.16247 1.90134 0.71177 -0.004724 -0.000081 -0.003322
13.28601 2.69509 1.64268 -0.002689 -0.003134 -0.003553
0.48682 1.86601 12.88587 -0.000589 -0.001710 -0.000609
8.97096 4.08755 1.18366 -0.009059 0.001691 -0.003129
7.05867 5.27018 2.22942 -0.004416 0.005297 -0.005247
8.49828 4.16033 6.12635 -0.001779 0.001307 0.003088
10.39488 2.91883 5.07068 -0.007535 0.004310 0.000153
7.26281 9.14355 7.21799 0.016645 -0.001591 -0.014932
3.15048 6.18940 7.16991 -0.020598 0.006310 0.014665
1.12449 10.20035 9.29107 -0.021722 -0.005222 -0.003827
13.43174 12.19663 9.93602 -0.019691 -0.001122 -0.013010
3.59111 0.32232 11.53663 0.010028 -0.016220 -0.005106
4.75894 11.74040 11.03268 0.015751 -0.004148 0.000974
13.23000 3.38083 11.21435 0.001548 -0.016484 -0.008142
11.51070 3.44458 9.42153 0.005802 -0.000614 -0.002532
1.17815 5.03439 6.92431 -0.008851 -0.007480 0.010103
2.91200 4.42597 8.57950 -0.021955 -0.009534 -0.003133
11.82529 7.32690 3.72065 -0.002217 0.004754 -0.019193
9.73896 8.46526 8.21510 -0.010294 -0.003381 0.031439
7.79936 10.70737 2.45019 -0.010091 -0.007300 -0.011663
6.37274 12.60263 1.72970 -0.002741 -0.005999 -0.010836
7.85726 1.42957 5.00138 0.016501 -0.006429 0.008336
9.29407 13.06466 5.73030 0.015526 -0.005978 0.025168
4.00621 2.71688 3.03768 0.011389 -0.002846 0.008207
2.83563 3.46528 0.96052 0.014818 0.001054 0.011412
5.88067 1.54970 12.05043 -0.003429 0.001929 -0.002708
7.06842 0.86968 0.62320 0.011354 -0.010932 -0.007618
11.27704 6.66655 10.34156 0.028681 0.007042 0.017118
3.76133 2.88955 12.19958 -0.009499 -0.002059 -0.006176
-----------------------------------------------------------------------------------
total drift: -0.037652 -0.039992 0.044136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6219564741 eV
energy without entropy= -1428.6704859211 energy(sigma->0) = -1428.63813296
d Force = 0.1955490E-02[-0.285E-03, 0.420E-02] d Energy = 0.1971258E-02-0.158E-04
d Force =-0.5250828E+01[-0.526E+01,-0.524E+01] d Ewald =-0.5250826E+01-0.189E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001971 1 .order -0.001955 -0.004196 0.000285
(g-gl).g = 0.687E-02 g.g = 0.673E-02 gl.gl = 0.319E-01
g(Force) = 0.673E-02 g(Stress)= 0.000E+00 ortho =-0.625E-04
gamma = 0.21534
trial = 0.62509
opt step = 0.58531 (harmonic = 0.58531) maximal distance =0.00189771
next E = -1428.621950 (d E = -0.00196)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4659953E-05 (-0.1777560E-03)
number of electron 692.0000071 magnetization
augmentation part 29.4982779 magnetization
free energy = -0.142862196181E+04 energy without entropy= -0.142867044793E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.2094275E-05 (-0.4446306E-05)
number of electron 692.0000071 magnetization
augmentation part 29.4982779 magnetization
free energy = -0.142862196391E+04 energy without entropy= -0.142867042361E+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 -57.1504 2 -55.2384 3 -55.2575 4 -57.1679 5 -55.1027
6 -55.3051 7 -55.3219 8 -55.2060 9 -57.2415 10 -57.2623
11 -55.3608 12 -54.4415 13 -54.3220 14 -55.8784 15 -54.3793
16 -54.4940 17 -55.7011 18 -54.2791 19 -54.3801 20 -55.4315
21 -54.4306 22 -54.2702 23 -57.4409 24 -55.5492 25 -55.5469
26 -57.4811 27 -55.4466 28 -55.5535 29 -55.5204 30 -55.3679
31 -57.4118 32 -57.4641 33 -55.3404 34 -54.1374 35 -54.0873
36 -55.4452 37 -53.9011 38 -54.1613 39 -55.5884 40 -54.1557
41 -54.3217 42 -55.2688 43 -54.2821 44 -54.1399 45 -57.3178
46 -55.3454 47 -55.4254 48 -57.3071 49 -55.2949 50 -55.4965
51 -55.2697 52 -55.2144 53 -56.9586 54 -57.5149 55 -55.3909
56 -54.2225 57 -54.3089 58 -55.7179 59 -54.1968 60 -54.2919
61 -55.9954 62 -54.4000 63 -54.5762 64 -55.4253 65 -54.6833
66 -54.5262 67 -57.2328 68 -55.4121 69 -55.4121 70 -57.2971
71 -55.2533 72 -55.3572 73 -55.4054 74 -55.3336 75 -57.3456
76 -57.1926 77 -55.3408 78 -54.1963 79 -54.2478 80 -55.7759
81 -54.1633 82 -54.2162 83 -56.4646 84 -55.0545 85 -55.0453
86 -56.0606 87 -55.1928 88 -54.6332 89 -57.8827 90 -55.6172
91 -55.6238 92 -57.7337 93 -55.4290 94 -55.4599 95 -55.4399
96 -55.4156 97 -57.3664 98 -57.3100 99 -55.4748 100 -54.5626
101 -54.4515 102 -55.8813 103 -54.3353 104 -54.5429 105 -55.4763
106 -53.8051 107 -53.8647 108 -53.6656 109 -53.9926 110 -54.0562
111 -70.2744 112 -70.6197 113 -70.9205 114 -70.8781 115 -70.6970
116 -70.5770 117 -70.6109 118 -70.7127 119 -71.1958 120 -70.8103
121 -77.2688 122 -75.8447 123 -75.8104 124 -75.9397 125 -76.0005
126 -76.8679 127 -76.1087 128 -76.1922 129 -76.1444 130 -76.1658
131 -77.3128 132 -76.0980 133 -75.9387 134 -75.5410 135 -75.7684
136 -77.1968 137 -75.8548 138 -76.0259 139 -76.0251 140 -75.8929
141 -77.1400 142 -76.6985 143 -76.4519 144 -76.0775 145 -75.9916
146 -37.9673 147 -38.1166 148 -37.6255 149 -37.6360 150 -37.7564
151 -37.7692 152 -37.4934 153 -37.5188 154 -37.7599 155 -37.6619
156 -38.4134 157 -38.2245 158 -37.2943 159 -37.4208 160 -36.9700
161 -37.2881 162 -37.3421 163 -37.4316 164 -37.5870 165 -37.4501
166 -38.2969 167 -38.1288 168 -37.2606 169 -37.7291 170 -37.4211
171 -37.4487 172 -37.6307 173 -37.7327 174 -38.0413 175 -37.8755
176 -38.1893 177 -38.2746 178 -37.2879 179 -37.6919 180 -37.3871
181 -37.2205 182 -37.8785 183 -38.1141 184 -38.1862 185 -37.7465
186 -38.3367 187 -38.3752 188 -37.7149 189 -37.7612 190 -37.6141
191 -37.8291 192 -36.8979 193 -37.0519 194 -37.3485 195 -37.5890
196 -39.8528 197 -36.8314
E-fermi : -0.4073 XC(G=0): -7.3492 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9891 2.00000
2 -22.6494 2.00000
3 -22.6469 2.00000
4 -22.6235 2.00000
5 -22.6229 2.00000
6 -22.5746 2.00000
7 -22.5541 2.00000
8 -22.5371 2.00000
9 -22.4691 2.00000
10 -22.4480 2.00000
11 -22.4001 2.00000
12 -22.3977 2.00000
13 -22.3541 2.00000
14 -22.2822 2.00000
15 -22.2296 2.00000
16 -22.1083 2.00000
17 -22.0917 2.00000
18 -21.9857 2.00000
19 -21.9313 2.00000
20 -21.8934 2.00000
21 -21.8879 2.00000
22 -21.8593 2.00000
23 -21.7995 2.00000
24 -21.7428 2.00000
25 -21.5009 2.00000
26 -20.2635 2.00000
27 -19.9351 2.00000
28 -19.8706 2.00000
29 -19.8626 2.00000
30 -19.7728 2.00000
31 -19.7348 2.00000
32 -19.7271 2.00000
33 -19.6913 2.00000
34 -19.6453 2.00000
35 -19.3838 2.00000
36 -18.1534 2.00000
37 -18.0908 2.00000
38 -17.9761 2.00000
39 -17.9319 2.00000
40 -17.7529 2.00000
41 -17.2744 2.00000
42 -17.1339 2.00000
43 -17.1138 2.00000
44 -16.9760 2.00000
45 -16.9029 2.00000
46 -16.8445 2.00000
47 -16.7694 2.00000
48 -16.6927 2.00000
49 -16.5925 2.00000
50 -16.4037 2.00000
51 -16.0169 2.00000
52 -15.9541 2.00000
53 -15.8627 2.00000
54 -15.7555 2.00000
55 -15.6242 2.00000
56 -15.3594 2.00000
57 -15.2617 2.00000
58 -15.2366 2.00000
59 -15.0665 2.00000
60 -15.0081 2.00000
61 -14.9884 2.00000
62 -14.7816 2.00000
63 -14.7512 2.00000
64 -14.7240 2.00000
65 -14.4260 2.00000
66 -14.3342 2.00000
67 -14.2932 2.00000
68 -14.2156 2.00000
69 -14.1984 2.00000
70 -14.1755 2.00000
71 -14.0842 2.00000
72 -14.0347 2.00000
73 -13.9903 2.00000
74 -13.9723 2.00000
75 -13.9272 2.00000
76 -13.8673 2.00000
77 -13.7206 2.00000
78 -13.6482 2.00000
79 -13.4986 2.00000
80 -13.3913 2.00000
81 -13.0448 2.00000
82 -12.9236 2.00000
83 -12.8699 2.00000
84 -12.7614 2.00000
85 -12.6673 2.00000
86 -12.5599 2.00000
87 -12.5428 2.00000
88 -12.5119 2.00000
89 -12.4544 2.00000
90 -12.2933 2.00000
91 -12.1675 2.00000
92 -11.9942 2.00000
93 -11.9460 2.00000
94 -11.7355 2.00000
95 -11.6943 2.00000
96 -11.6215 2.00000
97 -11.4613 2.00000
98 -11.4509 2.00000
99 -11.3274 2.00000
100 -11.2003 2.00000
101 -11.1689 2.00000
102 -11.0758 2.00000
103 -11.0426 2.00000
104 -10.9947 2.00000
105 -10.9722 2.00000
106 -10.8996 2.00000
107 -10.8384 2.00000
108 -10.6920 2.00000
109 -10.6508 2.00000
110 -10.5746 2.00000
111 -10.5473 2.00000
112 -10.5335 2.00000
113 -10.4233 2.00000
114 -10.3772 2.00000
115 -10.3361 2.00000
116 -10.2688 2.00000
117 -10.2670 2.00000
118 -10.2037 2.00000
119 -10.1883 2.00000
120 -10.1051 2.00000
121 -10.0581 2.00000
122 -10.0068 2.00000
123 -9.9231 2.00000
124 -9.8030 2.00000
125 -9.7151 2.00000
126 -9.5751 2.00000
127 -9.4758 2.00000
128 -9.4235 2.00000
129 -9.3347 2.00000
130 -9.2213 2.00000
131 -9.1755 2.00000
132 -9.1168 2.00000
133 -9.0990 2.00000
134 -9.0436 2.00000
135 -8.9494 2.00000
136 -8.8618 2.00000
137 -8.8183 2.00000
138 -8.8044 2.00000
139 -8.7882 2.00000
140 -8.7117 2.00000
141 -8.7008 2.00000
142 -8.4721 2.00000
143 -8.4091 2.00000
144 -8.3513 2.00000
145 -8.2863 2.00000
146 -8.1376 2.00000
147 -8.1024 2.00000
148 -8.0705 2.00000
149 -8.0062 2.00000
150 -7.9011 2.00000
151 -7.8584 2.00000
152 -7.8370 2.00000
153 -7.7956 2.00000
154 -7.7836 2.00000
155 -7.7082 2.00000
156 -7.6672 2.00000
157 -7.6213 2.00000
158 -7.5707 2.00000
159 -7.5276 2.00000
160 -7.4203 2.00000
161 -7.3902 2.00000
162 -7.3440 2.00000
163 -7.2964 2.00000
164 -7.2146 2.00000
165 -7.1996 2.00000
166 -7.1635 2.00000
167 -7.1378 2.00000
168 -7.1253 2.00000
169 -7.1113 2.00000
170 -7.0938 2.00000
171 -7.0590 2.00000
172 -7.0376 2.00000
173 -7.0251 2.00000
174 -7.0015 2.00000
175 -6.9620 2.00000
176 -6.9367 2.00000
177 -6.9144 2.00000
178 -6.8918 2.00000
179 -6.8547 2.00000
180 -6.8227 2.00000
181 -6.8134 2.00000
182 -6.7947 2.00000
183 -6.7485 2.00000
184 -6.7404 2.00000
185 -6.6899 2.00000
186 -6.6859 2.00000
187 -6.6641 2.00000
188 -6.6377 2.00000
189 -6.5886 2.00000
190 -6.5721 2.00000
191 -6.5250 2.00000
192 -6.4783 2.00000
193 -6.4603 2.00000
194 -6.4403 2.00000
195 -6.3994 2.00000
196 -6.3814 2.00000
197 -6.3770 2.00000
198 -6.3552 2.00000
199 -6.3370 2.00000
200 -6.2948 2.00000
201 -6.2703 2.00000
202 -6.2285 2.00000
203 -6.1933 2.00000
204 -6.1819 2.00000
205 -6.1421 2.00000
206 -6.1287 2.00000
207 -6.1028 2.00000
208 -6.0955 2.00000
209 -6.0510 2.00000
210 -6.0239 2.00000
211 -6.0035 2.00000
212 -5.9930 2.00000
213 -5.9495 2.00000
214 -5.9446 2.00000
215 -5.9177 2.00000
216 -5.9039 2.00000
217 -5.8912 2.00000
218 -5.8689 2.00000
219 -5.8485 2.00000
220 -5.8266 2.00000
221 -5.7980 2.00000
222 -5.7674 2.00000
223 -5.7552 2.00000
224 -5.7124 2.00000
225 -5.6927 2.00000
226 -5.6833 2.00000
227 -5.6367 2.00000
228 -5.6158 2.00000
229 -5.5775 2.00000
230 -5.5528 2.00000
231 -5.5317 2.00000
232 -5.5237 2.00000
233 -5.5179 2.00000
234 -5.4625 2.00000
235 -5.4478 2.00000
236 -5.4021 2.00000
237 -5.3779 2.00000
238 -5.3585 2.00000
239 -5.3277 2.00000
240 -5.3099 2.00000
241 -5.2859 2.00000
242 -5.2547 2.00000
243 -5.2412 2.00000
244 -5.2122 2.00000
245 -5.1908 2.00000
246 -5.1820 2.00000
247 -5.1207 2.00000
248 -5.1015 2.00000
249 -5.0942 2.00000
250 -5.0787 2.00000
251 -5.0545 2.00000
252 -5.0145 2.00000
253 -4.9787 2.00000
254 -4.9655 2.00000
255 -4.9383 2.00000
256 -4.9227 2.00000
257 -4.8545 2.00000
258 -4.8423 2.00000
259 -4.8171 2.00000
260 -4.7856 2.00000
261 -4.7730 2.00000
262 -4.7408 2.00000
263 -4.6948 2.00000
264 -4.6439 2.00000
265 -4.6285 2.00000
266 -4.5619 2.00000
267 -4.4949 2.00000
268 -4.4016 2.00000
269 -4.3420 2.00000
270 -4.3141 2.00000
271 -4.2923 2.00000
272 -4.1493 2.00000
273 -4.1430 2.00000
274 -4.1101 2.00000
275 -4.0827 2.00000
276 -3.9935 2.00000
277 -3.9896 2.00000
278 -3.8693 2.00000
279 -3.8166 2.00000
280 -3.7114 2.00000
281 -3.6079 2.00000
282 -3.5660 2.00000
283 -3.4512 2.00000
284 -3.4411 2.00000
285 -3.4271 2.00000
286 -3.4105 2.00000
287 -3.2703 2.00000
288 -3.1354 2.00000
289 -3.0638 2.00000
290 -2.9889 2.00000
291 -2.9333 2.00000
292 -2.9058 2.00000
293 -2.8717 2.00000
294 -2.8653 2.00000
295 -2.8491 2.00000
296 -2.8122 2.00000
297 -2.7857 2.00000
298 -2.7547 2.00000
299 -2.7423 2.00000
300 -2.6821 2.00000
301 -2.6367 2.00000
302 -2.6311 2.00000
303 -2.6038 2.00000
304 -2.5634 2.00000
305 -2.5154 2.00000
306 -2.4951 2.00000
307 -2.4769 2.00000
308 -2.3925 2.00000
309 -2.3798 2.00000
310 -2.3709 2.00000
311 -2.3569 2.00000
312 -2.3246 2.00000
313 -2.3008 2.00000
314 -2.2937 2.00000
315 -2.2353 2.00000
316 -2.2218 2.00000
317 -2.1919 2.00000
318 -2.0783 2.00000
319 -1.9936 2.00000
320 -1.9400 2.00000
321 -1.9004 2.00000
322 -1.8599 2.00000
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324 -1.8148 2.00000
325 -1.8067 2.00000
326 -1.7927 2.00000
327 -1.7752 2.00000
328 -1.7448 2.00000
329 -1.6883 2.00000
330 -1.6492 2.00000
331 -1.6430 2.00000
332 -1.5682 2.00000
333 -1.5554 2.00000
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335 -1.5011 2.00000
336 -1.4739 2.00000
337 -1.4577 2.00000
338 -1.4166 2.00000
339 -1.4051 2.00000
340 -1.3241 2.00000
341 -1.2143 2.00000
342 -0.9079 2.00229
343 -0.7367 2.04181
344 -0.6590 2.07058
345 -0.5661 1.97690
346 -0.5441 1.90842
347 0.4937 -0.00000
348 0.5970 -0.00000
349 0.7879 -0.00000
350 0.8480 -0.00000
351 1.0236 -0.00000
352 1.1461 -0.00000
353 1.5970 -0.00000
354 1.6136 -0.00000
355 1.7647 -0.00000
356 1.7909 -0.00000
357 1.8469 -0.00000
358 1.9136 -0.00000
359 1.9262 -0.00000
360 2.1148 -0.00000
361 2.1790 -0.00000
362 2.6809 -0.00000
363 2.9159 -0.00000
364 3.0117 -0.00000
365 3.0234 -0.00000
366 3.0704 -0.00000
367 3.1609 -0.00000
368 3.1861 -0.00000
369 3.2206 -0.00000
370 3.3006 -0.00000
371 3.3157 -0.00000
372 3.3509 -0.00000
373 3.3771 -0.00000
374 3.4690 -0.00000
375 3.5349 -0.00000
376 3.5412 -0.00000
377 3.5857 -0.00000
378 3.6105 -0.00000
379 3.6843 -0.00000
380 3.7703 -0.00000
381 3.8110 -0.00000
382 3.9874 -0.00000
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384 4.1724 -0.00000
385 4.3980 -0.00000
386 4.5547 -0.00000
387 4.5892 -0.00000
388 4.6254 -0.00000
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392 4.7467 -0.00000
393 4.7875 -0.00000
394 4.8184 -0.00000
395 4.8605 -0.00000
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397 4.9532 0.00000
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403 5.0955 0.00000
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405 5.2177 0.00000
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407 5.3685 0.00000
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409 5.4661 0.00000
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413 5.7017 0.00000
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417 5.9820 0.00000
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421 6.2124 0.00000
422 6.2716 0.00000
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424 6.3520 0.00000
425 6.3555 0.00000
426 6.4264 0.00000
427 6.5052 0.00000
428 6.5551 0.00000
429 6.5886 0.00000
430 6.6641 0.00000
431 6.6924 0.00000
432 6.7076 0.00000
433 6.7253 0.00000
434 6.7773 0.00000
435 6.7889 0.00000
436 6.8392 0.00000
437 6.8720 0.00000
438 6.9074 0.00000
439 6.9283 0.00000
440 6.9859 0.00000
441 6.9980 0.00000
442 7.0194 0.00000
443 7.0698 0.00000
444 7.1170 0.00000
445 7.1356 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 8.423 -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 8.398
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 -18.573
total augmentation occupancy for first ion, spin component: 1
9.136 -4.364 -0.455 -0.030 -0.316 -0.106 -0.003 -0.070
-4.364 2.236 0.287 0.051 0.242 0.067 0.003 0.046
-0.455 0.287 1.888 -0.199 0.247 0.204 -0.039 0.035
-0.030 0.051 -0.199 1.398 0.208 -0.039 0.119 0.027
-0.316 0.242 0.247 0.208 1.529 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 -3809.20654 129.27462 -2969.12511 -197.01210 2267.87282 1107.48716
Hartree 6005.91023 9671.25790 6533.53757 -320.25687 1160.56410 204.07828
E(xc) -2772.15072 -2773.80153 -2771.78871 0.99088 5.80743 4.85473
Local -10829.01456-18519.90870-12254.44336 544.13852 -3357.31597 -1232.99497
n-local -1259.64739 -1257.96468 -1257.50993 -8.21839 0.16392 -5.06681
augment 137.15719 139.34938 140.90359 -0.36087 2.27428 0.26355
Kinetic 11610.32207 11695.03314 11662.62422 -16.88324 -82.18510 -74.90669
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8153360 -20.9454890 -19.9873381 2.3979388 -2.8185137 3.7152567
in kB -13.5754321 -13.6603158 -13.0354250 1.5638977 -1.8381899 2.4230315
external PRESSURE = -13.4237243 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.864E+01 0.420E+01 0.604E+02 0.281E-12 0.806E-12 0.266E-12 -.870E+01 -.424E+01 -.603E+02 0.182E-01 0.432E-02 -.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60383 6.02684 11.86620 -0.004849 0.012658 -0.013735
0.29827 6.72552 12.46546 0.007260 0.003947 0.007314
0.38334 8.00089 11.88911 0.022231 0.008727 0.018590
12.77452 8.11564 10.85965 -0.025785 0.017820 -0.029694
1.30557 8.94550 12.32568 -0.001977 -0.015648 0.001980
2.11858 8.52937 13.37307 0.003873 -0.008463 0.002076
2.04599 7.24560 0.46109 -0.002228 -0.008036 -0.001167
1.13996 6.29128 0.01320 0.002581 0.022037 -0.007078
2.89824 7.21486 1.67631 0.016861 -0.035687 0.052781
3.01350 9.35792 0.74458 0.001341 0.002882 0.009280
3.66082 9.11250 3.11082 -0.008044 -0.007584 -0.004112
4.59174 10.13999 3.25145 0.002931 0.010463 0.014965
4.67494 10.85459 4.44841 -0.003429 0.000178 0.002445
3.82225 10.52293 5.49984 0.004998 -0.021249 -0.066550
2.89675 9.47858 5.36610 -0.001943 0.008824 0.010527
2.81590 8.77494 4.17727 0.010571 0.017958 0.010675
4.46506 12.33357 7.01711 -0.013670 -0.019227 -0.014919
5.85289 12.43842 7.05035 0.010484 0.031720 0.015945
6.43411 0.03329 7.62188 0.016246 -0.013606 -0.001188
5.62642 1.04469 8.14624 -0.017641 0.012931 0.012125
4.23349 0.94467 8.06917 0.016158 0.010698 0.006538
3.65933 13.35809 7.50227 -0.008192 0.005563 0.001618
7.17996 2.07865 9.84317 0.000777 0.024898 0.011908
7.29867 3.45167 10.41628 -0.022459 -0.010892 -0.024633
6.33847 4.26395 9.80545 -0.004393 0.013139 0.001645
5.65337 3.46324 8.76562 -0.050453 0.025198 -0.041862
6.13444 5.59687 10.15819 -0.000403 -0.017756 -0.013311
7.00734 6.08494 11.12310 0.032846 0.007817 0.012074
7.98856 5.28030 11.70829 0.011543 0.001688 0.000196
8.15786 3.93381 11.39875 -0.006267 0.009890 0.000430
8.84193 6.13867 12.56099 0.045259 -0.023872 0.020962
7.20074 7.48186 11.60818 0.036555 -0.053344 -0.022722
9.26229 8.60410 12.55119 0.009974 -0.020267 -0.000314
10.26727 8.54864 0.05327 -0.002774 -0.006845 -0.014252
11.25577 9.52401 0.08435 -0.002823 -0.001867 0.003725
11.22413 10.58111 12.64928 0.001944 0.001758 0.002373
10.18714 10.68427 11.72242 -0.005415 -0.018745 0.008744
9.20838 9.69562 11.66817 -0.002746 0.000613 -0.023238
12.57969 12.03090 0.42496 0.006630 -0.008240 0.009606
0.44897 12.16532 0.79941 0.002649 -0.008075 0.005580
0.76789 12.56516 2.10343 0.006129 -0.005885 -0.012609
13.20845 12.86520 2.99574 0.000124 0.005800 0.010079
11.87442 12.84007 2.56612 -0.001655 0.003587 0.004496
11.55524 12.40995 1.29447 -0.006392 -0.004896 -0.002533
12.55938 12.38265 5.29134 0.017573 0.037269 0.012316
12.61218 13.09875 6.57195 -0.006933 -0.007150 -0.007698
0.19244 0.48355 6.50515 0.003380 0.000030 -0.007116
0.67265 0.53545 5.08020 0.037995 0.031913 -0.016406
0.61072 1.17759 7.63770 0.002111 0.006319 0.004047
13.31445 0.97260 8.78795 -0.008160 -0.011174 -0.003840
12.15366 0.20372 8.76587 -0.005423 0.000259 -0.017570
11.78921 12.95688 7.67748 0.010177 0.014310 0.014473
11.45927 0.31006 10.06085 0.002363 0.006050 0.017612
0.04660 1.49960 10.20132 -0.002321 0.029742 0.001145
11.92425 1.48159 12.21809 0.006129 0.003935 -0.015079
10.57463 1.49433 12.61662 0.000317 0.000296 0.000707
10.21018 1.94043 0.41524 -0.007064 -0.000226 -0.001444
11.18171 2.40734 1.30204 0.003975 0.001454 -0.007896
12.52716 2.37481 0.92673 -0.009706 0.001289 0.003943
12.89949 1.90369 13.14127 -0.001586 0.000959 0.003689
9.78657 3.40272 3.06268 0.005026 -0.005967 -0.000112
8.83974 4.05006 2.26182 -0.006980 0.005006 -0.008320
7.77453 4.73447 2.85430 -0.001261 0.013574 -0.000441
7.64549 4.77933 4.24099 -0.015965 0.004146 0.008396
8.58742 4.11351 5.03863 0.004880 0.004941 0.008751
9.64644 3.42502 4.45877 -0.004977 0.004149 -0.006694
5.41195 5.40965 5.40914 -0.043186 -0.052490 -0.001853
5.13523 6.55303 6.35662 0.021332 0.009393 0.003268
6.24447 7.40755 6.34422 0.001661 0.012820 0.009986
7.18694 6.91635 5.31520 0.047793 0.010909 -0.021973
6.39075 8.49056 7.20960 -0.010344 -0.003936 0.004400
5.32274 8.70137 8.07087 -0.028074 0.015255 0.014831
4.16853 7.91674 8.03370 -0.003510 -0.008578 -0.014123
4.04370 6.80963 7.18788 -0.005554 0.012939 0.011932
3.16661 8.54606 8.94331 -0.041346 -0.011543 -0.001324
5.12337 9.80463 9.04505 0.031804 0.020311 -0.010893
3.06318 10.84523 10.01628 -0.012759 -0.013964 -0.017146
1.69893 11.00231 9.74707 0.002024 -0.000643 -0.004341
1.03017 12.17374 10.09613 0.000394 -0.006359 -0.009289
1.73246 13.25620 10.63408 -0.001512 0.020159 -0.005022
3.06258 13.05705 11.02201 -0.011989 -0.011006 -0.018506
3.71975 11.85789 10.73912 0.001154 0.001628 -0.004016
1.49209 3.66178 10.05517 0.006610 -0.006888 -0.000476
0.09299 3.07901 10.20555 -0.004010 -0.011311 -0.032834
12.56770 3.61065 9.21618 -0.011008 -0.014049 0.005287
12.96368 4.33087 8.13999 0.004416 -0.010085 0.007110
0.90299 4.55424 7.86426 0.027287 0.005378 -0.008041
1.85886 4.20885 8.75744 -0.003974 -0.005902 -0.020581
11.07724 5.90380 7.92930 0.009147 0.014241 -0.011607
10.87103 7.03375 7.01411 0.009795 -0.024455 0.005955
11.51568 6.74797 5.80109 -0.007793 0.000386 0.033353
12.30226 5.49942 5.98896 0.001990 0.012101 0.007640
11.39039 7.57743 4.68841 -0.010056 0.022191 -0.012374
10.63302 8.72723 4.90177 -0.010338 0.004467 0.023148
10.11088 9.05891 6.15432 -0.011702 0.023529 -0.031023
10.18918 8.21873 7.25401 0.000417 0.005762 -0.011894
9.33616 10.31283 6.02995 0.027517 -0.039831 -0.007314
10.10063 9.71652 3.92422 0.019858 -0.019201 -0.029570
8.61778 11.75386 4.14868 -0.002069 0.003157 -0.003563
7.82145 11.64549 3.00361 0.006079 -0.008095 0.010855
7.02744 12.71761 2.59195 0.013007 -0.010892 0.006520
7.03102 0.36758 3.33707 -0.013420 0.032000 0.002379
7.87142 0.49199 4.44916 0.002253 -0.026769 -0.015228
8.66385 12.96762 4.84927 0.007927 -0.020402 0.006459
5.58307 1.73602 1.94451 -0.019364 -0.001296 -0.022579
4.39610 2.46810 2.04962 0.003007 -0.006451 0.001267
3.75489 2.88183 0.88417 0.010386 -0.003179 0.009056
4.27925 2.56212 13.09874 0.006167 -0.006865 0.015358
5.46211 1.82757 13.01797 0.000820 -0.004767 -0.001611
6.13310 1.42171 0.70011 -0.007935 -0.006098 -0.004157
12.06224 6.91970 10.95120 -0.004756 -0.015854 0.005756
3.39828 8.53297 1.83724 -0.013627 0.004276 -0.009130
6.18531 2.16132 8.83255 0.010628 0.019999 0.020669
8.40568 7.47729 12.35769 -0.007172 -0.009376 -0.037321
13.38971 13.08077 4.39471 -0.016808 -0.010927 -0.001689
12.28224 1.06111 10.90233 -0.009105 -0.004471 -0.001530
6.72184 5.66091 4.89868 0.020070 0.036258 0.020662
3.76578 9.71647 9.48021 0.008092 0.006387 -0.017281
12.04588 5.06703 7.33606 -0.020850 0.040637 -0.006156
9.31293 10.63081 4.66705 -0.005977 0.004393 0.035229
3.78415 11.15610 6.71696 0.005730 0.062820 0.054807
12.17973 4.90494 12.10948 -0.002329 -0.067510 0.015920
12.53011 9.02278 10.07691 -0.001397 0.019271 -0.018069
3.10000 6.28171 2.43847 0.002651 0.005637 0.019291
3.31919 10.53119 0.60636 0.006531 0.054124 -0.019450
12.25279 11.52775 12.64302 -0.001334 -0.010883 -0.010471
7.76211 1.06367 10.18282 0.028238 -0.009450 0.034371
4.79764 3.84097 7.97625 0.016239 -0.017869 0.015587
9.75947 5.77722 13.28070 -0.009425 0.021660 -0.007428
6.48853 8.45160 11.39975 -0.042617 0.027917 -0.032422
10.93317 2.78475 2.61413 -0.009090 0.007725 0.006289
11.95219 11.34863 5.05083 -0.031730 -0.048903 -0.008448
1.49943 1.27466 4.57750 -0.001432 -0.009275 -0.000061
10.35228 13.38069 10.31336 -0.001815 -0.007312 0.013204
2.25379 3.73721 11.02598 -0.001784 -0.018085 -0.010417
1.23361 1.01113 10.83632 0.019905 -0.014098 -0.006957
4.71376 4.45923 5.12133 0.001858 0.037218 0.017259
8.18073 7.47640 4.87250 -0.020017 -0.016483 0.008088
2.02853 8.14377 9.15534 -0.006818 0.019455 0.011192
5.93588 10.64504 9.38480 -0.005767 -0.015342 -0.013940
6.20311 1.44202 3.14541 0.035215 -0.032467 0.042533
10.52362 5.69471 9.00722 -0.009915 0.013011 0.012684
13.05270 4.93393 5.21355 -0.012156 0.016377 -0.018125
8.78186 10.93210 6.93393 -0.011376 0.000580 0.032290
10.24235 9.73471 2.71631 -0.000222 0.006080 0.010646
1.34784 9.95358 11.92023 -0.008083 0.010311 -0.013733
1.04466 5.30377 0.46379 0.010648 -0.016218 0.022857
5.22732 10.41246 2.41197 0.004100 -0.002303 -0.009512
5.38115 11.67734 4.54268 0.010427 0.001715 -0.009854
2.21799 9.25784 6.19006 -0.003755 0.009456 0.016910
2.07720 7.98181 4.06112 -0.000243 0.010465 0.018826
6.49556 11.63168 6.70458 0.017565 0.014789 0.009663
7.51788 0.08832 7.70692 0.011146 0.003873 0.010665
3.60993 1.72814 8.49317 -0.018945 -0.001879 -0.001202
2.58166 13.21624 7.49551 -0.003928 0.007546 0.003326
5.37324 6.21770 9.68906 -0.014150 -0.009717 -0.025518
8.93460 3.32315 11.85801 0.022333 0.010047 0.026880
10.29092 7.73841 0.77350 0.008346 -0.010957 0.009044
12.03177 9.47925 0.84691 -0.001369 -0.001069 0.006301
10.14305 11.53570 11.04550 -0.010293 -0.011306 -0.005293
8.40537 9.78798 10.93832 -0.008436 -0.013535 -0.016801
1.24684 11.90562 0.10351 -0.002881 -0.004709 0.003276
1.81028 12.59876 2.42241 -0.003061 -0.000188 -0.005283
11.07692 13.13264 3.24871 0.001764 0.001563 -0.002279
10.51575 12.33931 0.97740 -0.000284 0.001676 0.002035
1.47265 1.84232 7.60695 0.007881 0.003559 -0.011821
10.92804 12.28721 7.70851 -0.004721 -0.002406 0.008065
9.80826 1.12090 11.93995 -0.006546 -0.001903 -0.000541
9.16249 1.90134 0.71177 -0.005006 -0.000026 -0.003166
13.28602 2.69510 1.64270 -0.002594 -0.003122 -0.003535
0.48682 1.86601 12.88587 -0.000513 -0.001746 -0.000636
8.97097 4.08756 1.18366 -0.008965 0.001583 -0.003096
7.05865 5.27019 2.22942 -0.004034 0.004936 -0.005099
8.49829 4.16033 6.12633 -0.001881 0.001330 0.003630
10.39493 2.91880 5.07069 -0.007891 0.004591 0.000060
7.26283 9.14363 7.21805 0.015575 -0.002869 -0.015369
3.15047 6.18931 7.16985 -0.019638 0.007440 0.015044
1.12453 10.20029 9.29105 -0.021667 -0.004349 -0.003398
13.43177 12.19662 9.93605 -0.019926 -0.000856 -0.012947
3.59110 0.32242 11.53667 0.009782 -0.016837 -0.005375
4.75894 11.74040 11.03268 0.015433 -0.003993 0.001017
13.22998 3.38089 11.21441 0.001764 -0.016823 -0.008950
11.51072 3.44458 9.42152 0.004698 -0.000653 -0.002239
1.17815 5.03439 6.92432 -0.008328 -0.006939 0.008823
2.91200 4.42598 8.57951 -0.020547 -0.009232 -0.003265
11.82534 7.32686 3.72063 -0.002876 0.005206 -0.018098
9.73893 8.46531 8.21511 -0.009406 -0.004093 0.029942
7.79941 10.70727 2.45019 -0.010480 -0.005640 -0.011209
6.37274 12.60262 1.72970 -0.003036 -0.005565 -0.010932
7.85720 1.42968 5.00140 0.016551 -0.007707 0.007617
9.29406 13.06468 5.73027 0.015460 -0.006029 0.025088
4.00619 2.71688 3.03766 0.011004 -0.002642 0.008601
2.83558 3.46528 0.96050 0.014837 0.001034 0.011173
5.88068 1.54969 12.05045 -0.003211 0.001799 -0.003339
7.06845 0.86967 0.62321 0.010393 -0.010353 -0.007453
11.27706 6.66656 10.34159 0.025728 0.006156 0.014856
3.76133 2.88957 12.19957 -0.009263 -0.002233 -0.006023
-----------------------------------------------------------------------------------
total drift: -0.034937 -0.039741 0.040282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6219639079 eV
energy without entropy= -1428.6704236096 energy(sigma->0) = -1428.63811714
d Force = 0.8356423E-05[-0.143E-05, 0.181E-04] d Energy = 0.7433780E-05 0.923E-06
d Force = 0.3347095E+00[ 0.335E+00, 0.335E+00] d Ewald = 0.3347094E+00 0.576E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1099096E-02 (-0.2471754E-01)
number of electron 692.0000074 magnetization
augmentation part 29.4980425 magnetization
free energy = -0.142862306091E+04 energy without entropy= -0.142867153277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.5017846E-03 (-0.6133290E-03)
number of electron 692.0000074 magnetization
augmentation part 29.4989420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
0.8720
free energy = -0.142862356269E+04 energy without entropy= -0.142867198439E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.3402647E-04 (-0.1886060E-04)
number of electron 692.0000074 magnetization
augmentation part 29.4988585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
0.9802 1.7765
free energy = -0.142862352867E+04 energy without entropy= -0.142867198551E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.9425639E-05 (-0.8536088E-05)
number of electron 692.0000074 magnetization
augmentation part 29.4988585 magnetization
free energy = -0.142862351924E+04 energy without entropy= -0.142867194278E+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 -55.2402 3 -55.2585 4 -57.1707 5 -55.1029
6 -55.3066 7 -55.3226 8 -55.2061 9 -57.2453 10 -57.2635
11 -55.3624 12 -54.4430 13 -54.3234 14 -55.8794 15 -54.3816
16 -54.4953 17 -55.6995 18 -54.2764 19 -54.3779 20 -55.4299
21 -54.4287 22 -54.2679 23 -57.4394 24 -55.5490 25 -55.5453
26 -57.4834 27 -55.4460 28 -55.5539 29 -55.5192 30 -55.3673
31 -57.4144 32 -57.4628 33 -55.3409 34 -54.1375 35 -54.0878
36 -55.4448 37 -53.9006 38 -54.1606 39 -55.5885 40 -54.1554
41 -54.3217 42 -55.2692 43 -54.2818 44 -54.1401 45 -57.3177
46 -55.3464 47 -55.4257 48 -57.3095 49 -55.2947 50 -55.4965
51 -55.2693 52 -55.2143 53 -56.9581 54 -57.5155 55 -55.3914
56 -54.2225 57 -54.3093 58 -55.7182 59 -54.1970 60 -54.2924
61 -55.9949 62 -54.3998 63 -54.5755 64 -55.4237 65 -54.6821
66 -54.5250 67 -57.2328 68 -55.4104 69 -55.4099 70 -57.2973
71 -55.2511 72 -55.3557 73 -55.4037 74 -55.3321 75 -57.3461
76 -57.1914 77 -55.3397 78 -54.1951 79 -54.2481 80 -55.7761
81 -54.1626 82 -54.2155 83 -56.4647 84 -55.0538 85 -55.0459
86 -56.0612 87 -55.1929 88 -54.6330 89 -57.8828 90 -55.6162
91 -55.6231 92 -57.7346 93 -55.4287 94 -55.4584 95 -55.4392
96 -55.4152 97 -57.3640 98 -57.3105 99 -55.4728 100 -54.5604
101 -54.4497 102 -55.8789 103 -54.3324 104 -54.5408 105 -55.4756
106 -53.8052 107 -53.8645 108 -53.6655 109 -53.9923 110 -54.0563
111 -70.2759 112 -70.6220 113 -70.9205 114 -70.8809 115 -70.6989
116 -70.5773 117 -70.6063 118 -70.7104 119 -71.1986 120 -70.8106
121 -77.2696 122 -75.8408 123 -75.8130 124 -75.9455 125 -75.9977
126 -76.8683 127 -76.1048 128 -76.1994 129 -76.1498 130 -76.1586
131 -77.3135 132 -76.0916 133 -75.9441 134 -75.5394 135 -75.7691
136 -77.2018 137 -75.8618 138 -76.0307 139 -76.0276 140 -75.8951
141 -77.1399 142 -76.6963 143 -76.4534 144 -76.0716 145 -75.9943
146 -37.9666 147 -38.1169 148 -37.6232 149 -37.6369 150 -37.7584
151 -37.7698 152 -37.4879 153 -37.5166 154 -37.7592 155 -37.6590
156 -38.4144 157 -38.2247 158 -37.2948 159 -37.4183 160 -36.9682
161 -37.2877 162 -37.3415 163 -37.4320 164 -37.5864 165 -37.4503
166 -38.2997 167 -38.1259 168 -37.2589 169 -37.7290 170 -37.4211
171 -37.4487 172 -37.6318 173 -37.7333 174 -38.0403 175 -37.8745
176 -38.1883 177 -38.2759 178 -37.2866 179 -37.6886 180 -37.3846
181 -37.2190 182 -37.8784 183 -38.1148 184 -38.1879 185 -37.7461
186 -38.3388 187 -38.3734 188 -37.7152 189 -37.7552 190 -37.6091
191 -37.8253 192 -36.8971 193 -37.0516 194 -37.3464 195 -37.5888
196 -39.8499 197 -36.8286
E-fermi : -0.4073 XC(G=0): -7.3491 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9863 2.00000
2 -22.6568 2.00000
3 -22.6486 2.00000
4 -22.6272 2.00000
5 -22.6234 2.00000
6 -22.5735 2.00000
7 -22.5541 2.00000
8 -22.5337 2.00000
9 -22.4674 2.00000
10 -22.4427 2.00000
11 -22.4061 2.00000
12 -22.3974 2.00000
13 -22.3591 2.00000
14 -22.2807 2.00000
15 -22.2226 2.00000
16 -22.1098 2.00000
17 -22.0875 2.00000
18 -21.9838 2.00000
19 -21.9315 2.00000
20 -21.8946 2.00000
21 -21.8942 2.00000
22 -21.8741 2.00000
23 -21.7982 2.00000
24 -21.7370 2.00000
25 -21.5023 2.00000
26 -20.2655 2.00000
27 -19.9373 2.00000
28 -19.8737 2.00000
29 -19.8646 2.00000
30 -19.7726 2.00000
31 -19.7346 2.00000
32 -19.7279 2.00000
33 -19.6914 2.00000
34 -19.6463 2.00000
35 -19.3813 2.00000
36 -18.1544 2.00000
37 -18.0923 2.00000
38 -17.9770 2.00000
39 -17.9317 2.00000
40 -17.7553 2.00000
41 -17.2760 2.00000
42 -17.1332 2.00000
43 -17.1140 2.00000
44 -16.9756 2.00000
45 -16.9040 2.00000
46 -16.8462 2.00000
47 -16.7691 2.00000
48 -16.6926 2.00000
49 -16.5929 2.00000
50 -16.4055 2.00000
51 -16.0179 2.00000
52 -15.9542 2.00000
53 -15.8620 2.00000
54 -15.7561 2.00000
55 -15.6257 2.00000
56 -15.3598 2.00000
57 -15.2613 2.00000
58 -15.2376 2.00000
59 -15.0667 2.00000
60 -15.0103 2.00000
61 -14.9890 2.00000
62 -14.7816 2.00000
63 -14.7514 2.00000
64 -14.7239 2.00000
65 -14.4260 2.00000
66 -14.3322 2.00000
67 -14.2933 2.00000
68 -14.2162 2.00000
69 -14.1986 2.00000
70 -14.1759 2.00000
71 -14.0836 2.00000
72 -14.0348 2.00000
73 -13.9907 2.00000
74 -13.9721 2.00000
75 -13.9274 2.00000
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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 -3807.40860 130.43275 -2969.24332 -196.93474 2266.87668 1107.90282
Hartree 6007.21384 9672.92516 6533.30017 -320.27309 1159.81904 204.04108
E(xc) -2772.17177 -2773.83354 -2771.81143 0.99103 5.80521 4.85676
Local -10831.94519-18522.97059-12253.98995 544.11411 -3355.58486 -1233.29200
n-local -1259.68086 -1258.01920 -1257.53745 -8.22345 0.14968 -5.07830
augment 137.13948 139.35147 140.88523 -0.36116 2.27151 0.26574
Kinetic 11610.22808 11695.76063 11662.54364 -16.86977 -81.96391 -74.93736
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8106492 -20.5389313 -20.0387179 2.4429293 -2.6266581 3.7587450
in kB -13.5723754 -13.3951653 -13.0689341 1.5932398 -1.7130648 2.4513939
external PRESSURE = -13.3454916 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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0.407E+02 -.274E+02 0.346E+02 -.451E+02 0.280E+02 -.385E+02 0.439E+01 -.606E+00 0.392E+01 0.395E-03 0.163E-03 0.187E-03
-.563E+02 0.216E+01 0.159E+02 0.607E+02 -.355E+01 -.196E+02 -.433E+01 0.138E+01 0.369E+01 0.637E-03 -.892E-04 0.752E-04
-.713E+02 -.898E+01 -.117E+02 0.769E+02 0.917E+01 0.134E+02 -.560E+01 -.192E+00 -.167E+01 0.799E-03 0.545E-04 0.288E-03
0.454E+02 -.286E+02 -.233E+02 -.498E+02 0.301E+02 0.269E+02 0.432E+01 -.155E+01 -.357E+01 -.423E-03 -.175E-03 0.342E-04
0.751E+02 -.215E+01 0.970E+01 -.807E+02 0.177E+01 -.114E+02 0.559E+01 0.386E+00 0.167E+01 -.382E-03 -.107E-03 0.370E-03
-.519E+02 -.371E+02 0.301E+02 0.566E+02 0.407E+02 -.303E+02 -.468E+01 -.363E+01 0.261E+00 0.211E-03 0.291E-03 0.559E-04
0.483E+02 0.330E+02 -.620E+01 -.530E+02 -.366E+02 0.643E+01 0.467E+01 0.363E+01 -.223E+00 0.142E-03 -.392E-04 -.138E-04
0.655E+02 0.178E+02 0.127E+02 -.697E+02 -.200E+02 -.164E+02 0.417E+01 0.217E+01 0.375E+01 -.120E-03 0.214E-03 0.157E-03
0.653E+02 0.123E+02 -.869E+01 -.708E+02 -.125E+02 0.102E+02 0.557E+01 0.235E+00 -.156E+01 -.633E-03 0.250E-03 0.238E-03
-.622E+02 -.322E+02 -.493E+02 0.662E+02 0.339E+02 0.532E+02 -.403E+01 -.168E+01 -.383E+01 0.818E-03 0.418E-03 0.228E-03
-.709E+02 -.838E+01 -.313E+02 0.767E+02 0.815E+01 0.300E+02 -.576E+01 0.234E+00 0.134E+01 0.793E-03 0.291E-03 -.255E-03
0.113E+02 -.718E+01 0.424E+02 -.105E+02 0.748E+01 -.483E+02 -.764E+00 -.301E+00 0.588E+01 -.202E-03 0.352E-03 -.137E-03
0.483E+02 -.337E+02 0.471E+02 -.522E+02 0.366E+02 -.504E+02 0.384E+01 -.283E+01 0.332E+01 -.319E-03 -.118E-03 -.246E-04
-.165E+01 0.147E+02 -.593E+02 0.118E+01 -.145E+02 0.650E+02 0.466E+00 -.224E+00 -.569E+01 -.341E-03 0.215E-03 -.588E-04
-.374E+02 0.289E+02 -.384E+02 0.413E+02 -.316E+02 0.415E+02 -.398E+01 0.268E+01 -.319E+01 0.937E-04 0.520E-04 0.259E-03
-.403E+02 -.254E+02 -.944E+01 0.450E+02 0.291E+02 0.952E+01 -.472E+01 -.361E+01 -.898E-01 -.295E-03 -.364E-03 -.696E-03
0.555E+02 0.322E+02 0.180E+02 -.604E+02 -.356E+02 -.181E+02 0.485E+01 0.340E+01 0.105E+00 -.321E-04 -.133E-03 -.731E-04
0.415E+02 0.311E+02 0.384E+02 -.447E+02 -.355E+02 -.408E+02 0.323E+01 0.445E+01 0.243E+01 0.179E-03 -.644E-03 -.185E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.312E-01 0.829E+00 0.554E-03 -.125E-04 -.195E-03
-.456E+02 -.331E+02 -.476E+02 0.484E+02 0.374E+02 0.504E+02 -.281E+01 -.427E+01 -.278E+01 0.284E-04 0.809E-03 0.329E-03
-.681E+02 -.693E+01 -.522E+02 0.738E+02 0.626E+01 0.538E+02 -.576E+01 0.659E+00 -.156E+01 -.235E-03 0.257E-03 0.647E-04
0.682E+01 -.260E+02 -.577E+02 -.853E+01 0.277E+02 0.628E+02 0.171E+01 -.166E+01 -.516E+01 0.423E-03 0.304E-03 -.235E-03
0.732E+02 0.117E+02 -.104E+00 -.789E+02 -.125E+02 0.124E+01 0.572E+01 0.796E+00 -.114E+01 0.410E-03 0.247E-03 -.122E-03
-.340E+02 -.270E+02 0.652E+02 0.355E+02 0.294E+02 -.703E+02 -.154E+01 -.249E+01 0.514E+01 0.502E-03 -.489E-05 0.184E-03
-.413E+02 -.187E+02 0.139E+02 0.470E+02 0.199E+02 -.149E+02 -.575E+01 -.111E+01 0.976E+00 0.219E-03 -.126E-03 0.110E-04
-.407E+02 0.217E+02 0.634E+02 0.431E+02 -.231E+02 -.687E+02 -.234E+01 0.136E+01 0.525E+01 0.152E-03 0.706E-05 -.822E-04
0.241E+02 -.181E+02 -.569E+02 -.265E+02 0.194E+02 0.622E+02 0.241E+01 -.139E+01 -.523E+01 0.205E-03 -.313E-03 -.203E-03
0.228E+02 0.497E+02 0.549E+02 -.229E+02 -.547E+02 -.580E+02 0.610E-01 0.504E+01 0.301E+01 -.227E-03 -.267E-03 0.378E-03
0.381E+02 0.213E+02 0.614E+02 -.416E+02 -.220E+02 -.661E+02 0.352E+01 0.623E+00 0.463E+01 -.442E-03 0.742E-03 0.539E-03
-.243E+00 -.465E+02 -.370E+02 0.150E+00 0.516E+02 0.400E+02 0.111E+00 -.507E+01 -.293E+01 -.957E-03 0.394E-03 -.498E-03
-.275E+02 -.338E+02 -.468E+02 0.309E+02 0.343E+02 0.516E+02 -.334E+01 -.513E+00 -.477E+01 -.428E-03 -.611E-04 -.388E-03
0.380E+02 -.162E+02 -.448E+02 -.400E+02 0.176E+02 0.501E+02 0.210E+01 -.137E+01 -.533E+01 0.293E-03 -.200E-03 -.432E-03
0.441E+02 -.297E+02 -.180E+02 -.489E+02 0.328E+02 0.184E+02 0.483E+01 -.310E+01 -.420E+00 0.239E-03 0.249E-03 0.126E-04
-.144E+02 0.260E+02 0.249E+02 0.166E+02 -.276E+02 -.300E+02 -.221E+01 0.151E+01 0.507E+01 -.700E-03 0.321E-03 0.696E-03
-.399E+02 0.359E+02 0.208E+02 0.448E+02 -.389E+02 -.213E+02 -.494E+01 0.293E+01 0.469E+00 -.950E-03 0.486E-03 0.806E-03
0.560E+02 0.252E+01 0.316E+02 -.615E+02 -.436E+01 -.359E+02 0.557E+01 0.184E+01 0.430E+01 -.832E-03 -.242E-03 -.831E-03
0.961E+01 -.182E+02 0.177E+02 -.125E+02 0.201E+02 -.226E+02 0.290E+01 -.184E+01 0.485E+01 0.197E-03 0.205E-04 0.455E-03
-----------------------------------------------------------------------------------------------
0.879E+01 0.420E+01 0.602E+02 -.149E-11 -.469E-12 0.746E-13 -.882E+01 -.425E+01 -.602E+02 -.166E-02 0.727E-03 -.397E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60434 6.02670 11.86659 -0.036688 -0.038404 -0.013597
0.29842 6.72576 12.46560 0.001100 0.000646 0.003788
0.38341 8.00117 11.88926 0.005667 -0.004369 0.007802
12.77439 8.11620 10.85944 -0.024238 0.003699 -0.022797
1.30559 8.94497 12.32587 0.009030 0.000787 0.005173
2.11880 8.52891 13.37331 0.000549 0.004256 -0.005173
2.04614 7.24533 0.46144 0.008758 0.002356 0.005626
1.14013 6.29191 0.01323 -0.002326 0.000780 -0.002927
2.89831 7.21440 1.67716 0.007927 -0.002947 0.019353
3.01322 9.35796 0.74446 0.018428 0.042425 0.008237
3.66080 9.11252 3.11083 -0.008579 -0.002741 -0.001630
4.59166 10.13995 3.25155 0.009753 0.011612 0.001470
4.67464 10.85450 4.44852 0.012917 0.007054 -0.014681
3.82216 10.52314 5.49949 0.007093 0.000701 -0.026735
2.89689 9.47927 5.36668 -0.013687 -0.005199 0.006960
2.81633 8.77570 4.17793 0.002922 0.006535 -0.002375
4.46477 12.33367 7.01684 0.008051 0.010506 -0.000191
5.85304 12.43944 7.05091 -0.004701 0.004048 0.000532
6.43431 0.03378 7.62235 0.020408 -0.002363 0.004728
5.62672 1.04534 8.14680 -0.015663 -0.002462 0.005821
4.23396 0.94470 8.06919 0.005301 0.016146 0.009921
3.65930 13.35841 7.50240 -0.006955 -0.004292 -0.005059
7.17996 2.07952 9.84366 0.013123 -0.014703 0.014926
7.29814 3.45197 10.41599 -0.002258 -0.001847 -0.003039
6.33808 4.26430 9.80526 -0.005338 -0.011551 -0.009614
5.65248 3.46340 8.76486 0.012173 0.014285 0.021529
6.13463 5.59651 10.15794 0.006834 0.004402 0.001874
7.00814 6.08459 11.12298 0.012549 -0.001436 -0.010030
7.98915 5.28002 11.70824 0.011627 0.017866 0.006957
8.15773 3.93403 11.39875 -0.010014 -0.005458 -0.009193
8.84296 6.13872 12.56121 -0.001417 -0.025115 -0.018498
7.20148 7.48075 11.60694 -0.013578 0.027802 -0.023296
9.26227 8.60336 12.55043 0.012413 -0.009926 0.001078
10.26715 8.54834 0.05260 -0.001320 -0.011182 -0.003284
11.25542 9.52370 0.08450 0.012086 0.009430 0.006452
11.22399 10.58097 12.64965 -0.002906 -0.001505 -0.008989
10.18673 10.68338 11.72269 0.008542 -0.002759 0.007438
9.20821 9.69488 11.66762 -0.003815 0.000714 -0.019956
12.57964 12.03024 0.42523 0.005345 0.000531 0.004256
0.44885 12.16503 0.79947 0.006160 -0.010421 0.001196
0.76791 12.56503 2.10317 0.002490 -0.002027 0.001843
13.20860 12.86522 2.99580 -0.006171 0.002932 0.001834
11.87449 12.84020 2.56613 0.000061 0.001489 0.002283
11.55516 12.40992 1.29451 -0.001382 -0.007537 -0.002050
12.55936 12.38310 5.29154 -0.018373 -0.033198 -0.014088
12.61226 13.09894 6.57191 -0.005321 -0.005138 -0.000628
0.19271 0.48360 6.50514 0.000209 0.002036 -0.010427
0.67316 0.53574 5.07986 0.007889 0.006518 0.007176
0.61064 1.17772 7.63781 -0.002709 -0.001741 -0.003508
13.31426 0.97267 8.78793 0.000344 -0.010839 -0.009313
12.15353 0.20400 8.76582 -0.006211 0.003191 -0.001123
11.78958 12.95717 7.67790 -0.002788 0.000265 -0.007053
11.45931 0.31015 10.06120 -0.005781 0.000777 0.009293
0.04702 1.49909 10.20096 -0.018738 0.051513 0.001665
11.92438 1.48183 12.21789 -0.002533 0.001927 -0.008896
10.57459 1.49425 12.61660 0.003559 0.001637 -0.002790
10.20996 1.94037 0.41513 -0.004182 0.002298 0.000894
11.18149 2.40752 1.30188 0.003178 -0.000386 -0.003616
12.52692 2.37477 0.92671 -0.006197 0.003029 0.005834
12.89946 1.90371 13.14139 -0.001366 -0.000933 -0.005367
9.78633 3.40275 3.06243 0.001283 -0.001959 0.004546
8.83941 4.05025 2.26172 0.001025 0.001783 -0.005903
7.77465 4.73499 2.85439 -0.005431 0.009334 0.007744
7.64540 4.77962 4.24126 -0.016677 0.006671 0.005114
8.58755 4.11383 5.03878 -0.005987 0.007626 0.005575
9.64604 3.42523 4.45852 0.002560 0.001090 -0.004950
5.41158 5.40942 5.40971 0.005818 0.021759 0.015798
5.13562 6.55339 6.35708 0.002898 0.001509 0.005070
6.24468 7.40798 6.34447 0.004182 -0.007197 -0.006588
7.18792 6.91685 5.31518 -0.019499 -0.021339 0.005340
6.39048 8.49037 7.20969 -0.016545 0.010955 0.017858
5.32197 8.70137 8.07085 -0.004227 0.014644 0.002579
4.16787 7.91675 8.03362 -0.001246 0.008286 -0.000794
4.04361 6.81009 7.18823 0.003670 -0.002778 -0.004633
3.16572 8.54615 8.94324 -0.000662 0.002963 -0.007124
5.12352 9.80483 9.04452 0.002591 -0.006022 -0.015518
3.06345 10.84480 10.01574 -0.023643 -0.001457 -0.012673
1.69900 11.00241 9.74697 0.000938 -0.013708 -0.009847
1.02999 12.17349 10.09572 -0.013469 0.014845 -0.004706
1.73214 13.25641 10.63346 0.010332 0.001481 -0.003687
3.06238 13.05631 11.02132 -0.016695 0.009573 -0.011536
3.71985 11.85748 10.73871 0.004349 -0.004379 -0.005836
1.49215 3.66104 10.05491 0.001624 0.003979 -0.010318
0.09319 3.07898 10.20467 -0.008943 -0.029095 -0.019910
12.56760 3.61019 9.21575 -0.011448 -0.009428 0.008682
12.96358 4.33092 8.14008 0.002980 -0.005161 -0.003342
0.90279 4.55421 7.86422 0.021276 0.004104 -0.009926
1.85844 4.20845 8.75716 0.014793 -0.006129 -0.013592
11.07745 5.90402 7.92946 -0.008677 0.020963 0.007429
10.87091 7.03400 7.01416 0.007349 -0.020477 0.010569
11.51552 6.74854 5.80139 -0.004465 0.002281 0.014505
12.30210 5.50019 5.98910 0.004283 0.009527 0.001066
11.39010 7.57795 4.68820 -0.004678 0.004959 0.006213
10.63284 8.72727 4.90175 -0.010616 0.009935 0.012050
10.11051 9.05902 6.15394 -0.002723 0.004624 -0.006761
10.18901 8.21899 7.25395 -0.001015 0.003421 -0.011586
9.33650 10.31233 6.03000 -0.001038 -0.006468 0.024869
10.10079 9.71656 3.92401 0.017746 -0.023220 0.004305
8.61826 11.75324 4.14934 -0.010341 0.004831 -0.016291
7.82180 11.64540 3.00434 0.000700 -0.007873 0.001706
7.02781 12.71716 2.59206 -0.002651 0.005562 -0.002848
7.03092 0.36764 3.33671 0.008194 0.008965 0.021276
7.87179 0.49091 4.44891 -0.002514 -0.011290 -0.012730
8.66424 12.96671 4.84959 0.010064 -0.002968 0.016995
5.58294 1.73534 1.94443 -0.006054 -0.000334 -0.007230
4.39666 2.46767 2.04991 -0.014575 0.002914 0.006765
3.75546 2.88165 0.88466 0.003879 -0.001300 0.000510
4.27930 2.56196 13.09897 -0.001680 -0.001546 0.008251
5.46197 1.82751 13.01796 0.008268 -0.010460 -0.005296
6.13294 1.42142 0.70008 -0.004071 -0.009683 -0.008340
12.06244 6.91958 10.95151 -0.004127 -0.008968 0.002263
3.39798 8.53304 1.83707 -0.008088 0.009227 0.011494
6.18546 2.16170 8.83302 0.001021 0.016777 0.011275
8.40613 7.47693 12.35636 -0.004704 -0.009836 -0.026781
13.38961 13.08085 4.39466 -0.013725 -0.009763 0.003020
12.28219 1.06144 10.90209 -0.003635 -0.006060 0.005532
6.72178 5.66113 4.89938 0.033844 0.030394 0.008577
3.76571 9.71667 9.47946 0.004196 0.001968 -0.012392
12.04611 5.06783 7.33632 -0.018898 0.030550 -0.003408
9.31328 10.63057 4.66732 -0.010444 0.004907 0.037856
3.78399 11.15702 6.71701 0.002575 0.036252 0.032210
12.17994 4.90376 12.10956 0.024252 0.003356 0.003912
12.52981 9.02299 10.07625 0.000848 0.011720 -0.009083
3.10036 6.28210 2.43953 0.005482 -0.017966 0.034738
3.31914 10.53189 0.60591 -0.007789 -0.000005 -0.011152
12.25313 11.52751 12.64294 -0.014831 -0.018359 -0.004566
7.76273 1.06442 10.18401 0.005497 0.021980 0.018318
4.79740 3.84057 7.97602 -0.026765 -0.000522 -0.026014
9.75981 5.77799 13.28103 0.021473 0.007329 0.016657
6.48782 8.45104 11.39870 0.011180 -0.037608 -0.018411
10.93301 2.78493 2.61413 -0.008818 0.005700 0.000104
11.95174 11.34796 5.05077 0.011083 0.025039 0.010324
1.49963 1.27448 4.57721 0.021421 0.011229 -0.014204
10.35237 13.38051 10.31400 0.006841 -0.004667 0.008982
2.25380 3.73662 11.02567 0.001025 -0.019459 -0.007467
1.23336 1.01133 10.83562 0.034364 -0.023489 0.001452
4.71354 4.46022 5.12177 -0.039125 -0.025203 -0.001318
8.18105 7.47617 4.87222 0.019692 0.008103 -0.008241
2.02799 8.14458 9.15593 -0.031447 0.005197 0.012587
5.93603 10.64460 9.38423 0.013272 0.009154 -0.003565
6.20317 1.44180 3.14585 0.029542 -0.029129 0.025478
10.52326 5.69531 9.00761 0.005434 0.011841 -0.010354
13.05198 4.93477 5.21303 -0.010855 0.013628 -0.010683
8.78195 10.93136 6.93498 0.008915 -0.018755 -0.008223
10.24242 9.73485 2.71656 0.002886 0.007059 -0.021561
1.34733 9.95289 11.91998 -0.003826 0.012236 -0.010749
1.04532 5.30459 0.46412 0.006665 -0.020968 0.021818
5.22733 10.41226 2.41169 -0.000747 -0.002778 -0.000142
5.38122 11.67696 4.54222 0.009915 0.003584 -0.006361
2.21798 9.25827 6.19062 0.000140 0.012017 0.013155
2.07764 7.98274 4.06189 -0.004478 0.006178 0.019177
6.49605 11.63274 6.70518 0.014784 0.017200 0.010445
7.51822 0.08839 7.70730 0.007785 0.004830 0.011296
3.60940 1.72745 8.49281 -0.016635 0.003998 0.002547
2.58139 13.21650 7.49565 0.004038 0.010862 0.004520
5.37329 6.21652 9.68830 -0.015080 -0.000340 -0.023109
8.93476 3.32447 11.85879 0.021366 0.000412 0.022445
10.29143 7.73874 0.77340 0.004352 -0.014958 0.007968
12.03187 9.47935 0.84713 -0.011767 -0.004547 0.000380
10.14266 11.53466 11.04572 -0.010057 -0.007553 -0.007453
8.40516 9.78746 10.93780 -0.006761 -0.013947 -0.016573
1.24685 11.90543 0.10364 -0.004276 -0.005035 0.002712
1.81019 12.59874 2.42222 0.000241 -0.000248 -0.005784
11.07692 13.13268 3.24862 0.001706 0.002800 -0.000978
10.51570 12.33936 0.97743 -0.001366 0.001909 0.001869
1.47249 1.84208 7.60638 0.014701 0.009982 -0.007402
10.92822 12.28747 7.70889 -0.000779 0.000096 0.007745
9.80803 1.12087 11.94006 -0.004421 -0.001546 -0.000865
9.16223 1.90136 0.71169 -0.003879 -0.000605 -0.003884
13.28595 2.69497 1.64252 -0.003775 -0.002715 -0.002127
0.48679 1.86592 12.88583 -0.001132 -0.000793 0.001464
8.97067 4.08756 1.18362 -0.010113 0.002397 -0.005251
7.05876 5.27017 2.22930 -0.007506 0.009030 -0.005650
8.49819 4.16038 6.12655 -0.000006 0.001207 0.001412
10.39438 2.91916 5.07059 -0.004555 0.002087 0.000266
7.26286 9.14289 7.21724 0.015087 0.003538 -0.009078
3.15022 6.19019 7.17061 -0.021054 0.001516 0.011174
1.12380 10.20073 9.29120 -0.016896 -0.004788 -0.003237
13.43115 12.19669 9.93557 -0.004438 -0.004836 -0.011242
3.59137 0.32128 11.53622 0.007382 -0.015552 -0.006061
4.75918 11.74035 11.03266 0.008865 -0.003786 -0.001115
13.23017 3.38007 11.21371 0.000734 -0.013132 -0.007766
11.51061 3.44458 9.42150 0.005540 -0.001681 -0.002213
1.17798 5.03423 6.92434 -0.007791 -0.004213 0.005899
2.91166 4.42569 8.57937 -0.023164 -0.009583 -0.004356
11.82485 7.32732 3.72054 -0.000182 0.003659 -0.022232
9.73902 8.46480 8.21549 -0.009362 -0.000193 0.023977
7.79880 10.70804 2.45005 -0.005815 -0.017393 -0.011075
6.37269 12.60262 1.72947 0.008207 -0.010162 0.000295
7.85794 1.42861 5.00132 0.016180 -0.008889 0.007088
9.29444 13.06435 5.73095 0.008730 -0.007483 0.015688
4.00657 2.71681 3.03799 0.014838 -0.005003 0.003810
2.83629 3.46526 0.96083 0.013254 0.002050 0.013440
5.88052 1.54978 12.05023 -0.004376 0.002504 0.001381
7.06835 0.86957 0.62301 0.011399 -0.011399 -0.007318
11.27727 6.66660 10.34155 0.029823 0.004199 0.019671
3.76116 2.88932 12.19950 -0.005565 -0.003815 0.004164
-----------------------------------------------------------------------------------
total drift: -0.031786 -0.051783 0.041091
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6235192425 eV
energy without entropy= -1428.6719427835 energy(sigma->0) = -1428.63966042
d Force = 0.1538353E-02[ 0.648E-03, 0.243E-02] d Energy = 0.1555335E-02-0.170E-04
d Force =-0.2837917E+01[-0.284E+01,-0.284E+01] d Ewald =-0.2837916E+01-0.423E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001555 1 .order -0.001538 -0.002429 -0.000648
(g-gl).g = 0.692E-02 g.g = 0.701E-02 gl.gl = 0.673E-02
g(Force) = 0.701E-02 g(Stress)= 0.000E+00 ortho = 0.360E-04
gamma = 1.02952
trial = 0.34472
opt step = 0.47002 (harmonic = 0.47002) maximal distance =0.00179669
next E = -1428.623620 (d E = -0.00166)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.6720478E-04 (-0.3267400E-02)
number of electron 692.0000076 magnetization
augmentation part 29.4986240 magnetization
free energy = -0.142862359587E+04 energy without entropy= -0.142867204875E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.6635716E-04 (-0.8111678E-04)
number of electron 692.0000076 magnetization
augmentation part 29.4989586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
0.8978
free energy = -0.142862366223E+04 energy without entropy= -0.142867207405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.4505557E-05 (-0.2274435E-05)
number of electron 692.0000076 magnetization
augmentation part 29.4989586 magnetization
free energy = -0.142862365772E+04 energy without entropy= -0.142867208746E+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 -57.1508 2 -55.2412 3 -55.2592 4 -57.1710 5 -55.1029
6 -55.3073 7 -55.3233 8 -55.2061 9 -57.2470 10 -57.2631
11 -55.3633 12 -54.4438 13 -54.3242 14 -55.8804 15 -54.3829
16 -54.4957 17 -55.6992 18 -54.2752 19 -54.3771 20 -55.4293
21 -54.4278 22 -54.2673 23 -57.4383 24 -55.5490 25 -55.5452
26 -57.4850 27 -55.4457 28 -55.5541 29 -55.5190 30 -55.3671
31 -57.4157 32 -57.4610 33 -55.3410 34 -54.1374 35 -54.0880
36 -55.4444 37 -53.9000 38 -54.1605 39 -55.5882 40 -54.1551
41 -54.3216 42 -55.2688 43 -54.2816 44 -54.1399 45 -57.3161
46 -55.3465 47 -55.4258 48 -57.3105 49 -55.2948 50 -55.4968
51 -55.2693 52 -55.2139 53 -56.9577 54 -57.5163 55 -55.3911
56 -54.2222 57 -54.3092 58 -55.7180 59 -54.1967 60 -54.2922
61 -55.9946 62 -54.3997 63 -54.5752 64 -55.4229 65 -54.6817
66 -54.5242 67 -57.2337 68 -55.4103 69 -55.4099 70 -57.2985
71 -55.2505 72 -55.3555 73 -55.4039 74 -55.3317 75 -57.3471
76 -57.1916 77 -55.3393 78 -54.1946 79 -54.2483 80 -55.7761
81 -54.1617 82 -54.2148 83 -56.4650 84 -55.0538 85 -55.0463
86 -56.0616 87 -55.1930 88 -54.6334 89 -57.8824 90 -55.6161
91 -55.6231 92 -57.7342 93 -55.4286 94 -55.4583 95 -55.4392
96 -55.4152 97 -57.3631 98 -57.3110 99 -55.4725 100 -54.5593
101 -54.4490 102 -55.8784 103 -54.3308 104 -54.5400 105 -55.4759
106 -53.8055 107 -53.8643 108 -53.6656 109 -53.9922 110 -54.0566
111 -70.2741 112 -70.6217 113 -70.9203 114 -70.8819 115 -70.6985
116 -70.5778 117 -70.6037 118 -70.7098 119 -71.1993 120 -70.8117
121 -77.2696 122 -75.8403 123 -75.8152 124 -75.9492 125 -75.9975
126 -76.8682 127 -76.1028 128 -76.2040 129 -76.1534 130 -76.1551
131 -77.3129 132 -76.0894 133 -75.9465 134 -75.5385 135 -75.7696
136 -77.2042 137 -75.8625 138 -76.0341 139 -76.0308 140 -75.8954
141 -77.1410 142 -76.6958 143 -76.4524 144 -76.0705 145 -75.9957
146 -37.9663 147 -38.1171 148 -37.6225 149 -37.6373 150 -37.7593
151 -37.7699 152 -37.4857 153 -37.5158 154 -37.7587 155 -37.6579
156 -38.4145 157 -38.2246 158 -37.2949 159 -37.4173 160 -36.9674
161 -37.2877 162 -37.3412 163 -37.4322 164 -37.5861 165 -37.4503
166 -38.3008 167 -38.1246 168 -37.2583 169 -37.7290 170 -37.4209
171 -37.4486 172 -37.6322 173 -37.7336 174 -38.0400 175 -37.8739
176 -38.1878 177 -38.2762 178 -37.2860 179 -37.6872 180 -37.3834
181 -37.2183 182 -37.8781 183 -38.1151 184 -38.1885 185 -37.7459
186 -38.3393 187 -38.3727 188 -37.7152 189 -37.7530 190 -37.6070
191 -37.8238 192 -36.8970 193 -37.0515 194 -37.3458 195 -37.5889
196 -39.8488 197 -36.8276
E-fermi : -0.4073 XC(G=0): -7.3491 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9850 2.00000
2 -22.6599 2.00000
3 -22.6489 2.00000
4 -22.6291 2.00000
5 -22.6230 2.00000
6 -22.5733 2.00000
7 -22.5549 2.00000
8 -22.5328 2.00000
9 -22.4662 2.00000
10 -22.4408 2.00000
11 -22.4090 2.00000
12 -22.3973 2.00000
13 -22.3615 2.00000
14 -22.2798 2.00000
15 -22.2199 2.00000
16 -22.1104 2.00000
17 -22.0858 2.00000
18 -21.9834 2.00000
19 -21.9314 2.00000
20 -21.8976 2.00000
21 -21.8950 2.00000
22 -21.8795 2.00000
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24 -21.7350 2.00000
25 -21.5030 2.00000
26 -20.2660 2.00000
27 -19.9382 2.00000
28 -19.8747 2.00000
29 -19.8656 2.00000
30 -19.7723 2.00000
31 -19.7344 2.00000
32 -19.7283 2.00000
33 -19.6916 2.00000
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35 -19.3798 2.00000
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50 -16.4065 2.00000
51 -16.0183 2.00000
52 -15.9543 2.00000
53 -15.8617 2.00000
54 -15.7563 2.00000
55 -15.6263 2.00000
56 -15.3601 2.00000
57 -15.2612 2.00000
58 -15.2379 2.00000
59 -15.0671 2.00000
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63 -14.7515 2.00000
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69 -14.1986 2.00000
70 -14.1761 2.00000
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73 -13.9907 2.00000
74 -13.9719 2.00000
75 -13.9273 2.00000
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84 -12.7658 2.00000
85 -12.6679 2.00000
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87 -12.5436 2.00000
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89 -12.4544 2.00000
90 -12.2934 2.00000
91 -12.1690 2.00000
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93 -11.9506 2.00000
94 -11.7387 2.00000
95 -11.6942 2.00000
96 -11.6221 2.00000
97 -11.4616 2.00000
98 -11.4517 2.00000
99 -11.3273 2.00000
100 -11.2007 2.00000
101 -11.1684 2.00000
102 -11.0751 2.00000
103 -11.0420 2.00000
104 -10.9943 2.00000
105 -10.9738 2.00000
106 -10.8992 2.00000
107 -10.8371 2.00000
108 -10.6926 2.00000
109 -10.6491 2.00000
110 -10.5752 2.00000
111 -10.5482 2.00000
112 -10.5327 2.00000
113 -10.4236 2.00000
114 -10.3787 2.00000
115 -10.3370 2.00000
116 -10.2686 2.00000
117 -10.2680 2.00000
118 -10.2030 2.00000
119 -10.1882 2.00000
120 -10.1063 2.00000
121 -10.0572 2.00000
122 -10.0071 2.00000
123 -9.9235 2.00000
124 -9.8032 2.00000
125 -9.7160 2.00000
126 -9.5759 2.00000
127 -9.4761 2.00000
128 -9.4243 2.00000
129 -9.3351 2.00000
130 -9.2219 2.00000
131 -9.1763 2.00000
132 -9.1168 2.00000
133 -9.1000 2.00000
134 -9.0445 2.00000
135 -8.9492 2.00000
136 -8.8612 2.00000
137 -8.8179 2.00000
138 -8.8032 2.00000
139 -8.7876 2.00000
140 -8.7117 2.00000
141 -8.6996 2.00000
142 -8.4711 2.00000
143 -8.4063 2.00000
144 -8.3506 2.00000
145 -8.2859 2.00000
146 -8.1380 2.00000
147 -8.1028 2.00000
148 -8.0723 2.00000
149 -8.0066 2.00000
150 -7.9022 2.00000
151 -7.8597 2.00000
152 -7.8382 2.00000
153 -7.7973 2.00000
154 -7.7833 2.00000
155 -7.7093 2.00000
156 -7.6682 2.00000
157 -7.6215 2.00000
158 -7.5711 2.00000
159 -7.5280 2.00000
160 -7.4211 2.00000
161 -7.3905 2.00000
162 -7.3433 2.00000
163 -7.2966 2.00000
164 -7.2144 2.00000
165 -7.1989 2.00000
166 -7.1632 2.00000
167 -7.1384 2.00000
168 -7.1242 2.00000
169 -7.1112 2.00000
170 -7.0940 2.00000
171 -7.0580 2.00000
172 -7.0377 2.00000
173 -7.0243 2.00000
174 -7.0009 2.00000
175 -6.9615 2.00000
176 -6.9367 2.00000
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180 -6.8224 2.00000
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183 -6.7480 2.00000
184 -6.7418 2.00000
185 -6.6906 2.00000
186 -6.6861 2.00000
187 -6.6635 2.00000
188 -6.6375 2.00000
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190 -6.5726 2.00000
191 -6.5254 2.00000
192 -6.4787 2.00000
193 -6.4599 2.00000
194 -6.4397 2.00000
195 -6.3993 2.00000
196 -6.3817 2.00000
197 -6.3767 2.00000
198 -6.3550 2.00000
199 -6.3364 2.00000
200 -6.2938 2.00000
201 -6.2703 2.00000
202 -6.2289 2.00000
203 -6.1935 2.00000
204 -6.1831 2.00000
205 -6.1429 2.00000
206 -6.1291 2.00000
207 -6.1024 2.00000
208 -6.0965 2.00000
209 -6.0516 2.00000
210 -6.0241 2.00000
211 -6.0045 2.00000
212 -5.9936 2.00000
213 -5.9506 2.00000
214 -5.9441 2.00000
215 -5.9169 2.00000
216 -5.9023 2.00000
217 -5.8895 2.00000
218 -5.8700 2.00000
219 -5.8463 2.00000
220 -5.8268 2.00000
221 -5.7983 2.00000
222 -5.7682 2.00000
223 -5.7555 2.00000
224 -5.7127 2.00000
225 -5.6932 2.00000
226 -5.6847 2.00000
227 -5.6372 2.00000
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229 -5.5780 2.00000
230 -5.5532 2.00000
231 -5.5330 2.00000
232 -5.5245 2.00000
233 -5.5183 2.00000
234 -5.4624 2.00000
235 -5.4483 2.00000
236 -5.4019 2.00000
237 -5.3783 2.00000
238 -5.3588 2.00000
239 -5.3300 2.00000
240 -5.3099 2.00000
241 -5.2866 2.00000
242 -5.2553 2.00000
243 -5.2418 2.00000
244 -5.2138 2.00000
245 -5.1900 2.00000
246 -5.1811 2.00000
247 -5.1212 2.00000
248 -5.1025 2.00000
249 -5.0945 2.00000
250 -5.0794 2.00000
251 -5.0546 2.00000
252 -5.0150 2.00000
253 -4.9796 2.00000
254 -4.9661 2.00000
255 -4.9388 2.00000
256 -4.9235 2.00000
257 -4.8552 2.00000
258 -4.8429 2.00000
259 -4.8186 2.00000
260 -4.7863 2.00000
261 -4.7736 2.00000
262 -4.7420 2.00000
263 -4.6953 2.00000
264 -4.6443 2.00000
265 -4.6285 2.00000
266 -4.5613 2.00000
267 -4.4948 2.00000
268 -4.4020 2.00000
269 -4.3415 2.00000
270 -4.3147 2.00000
271 -4.2928 2.00000
272 -4.1487 2.00000
273 -4.1432 2.00000
274 -4.1098 2.00000
275 -4.0814 2.00000
276 -3.9918 2.00000
277 -3.9882 2.00000
278 -3.8686 2.00000
279 -3.8178 2.00000
280 -3.7110 2.00000
281 -3.6071 2.00000
282 -3.5654 2.00000
283 -3.4518 2.00000
284 -3.4411 2.00000
285 -3.4255 2.00000
286 -3.4093 2.00000
287 -3.2707 2.00000
288 -3.1362 2.00000
289 -3.0645 2.00000
290 -2.9885 2.00000
291 -2.9324 2.00000
292 -2.9048 2.00000
293 -2.8735 2.00000
294 -2.8665 2.00000
295 -2.8498 2.00000
296 -2.8126 2.00000
297 -2.7874 2.00000
298 -2.7561 2.00000
299 -2.7440 2.00000
300 -2.6834 2.00000
301 -2.6386 2.00000
302 -2.6314 2.00000
303 -2.6049 2.00000
304 -2.5634 2.00000
305 -2.5160 2.00000
306 -2.4952 2.00000
307 -2.4764 2.00000
308 -2.3912 2.00000
309 -2.3799 2.00000
310 -2.3724 2.00000
311 -2.3580 2.00000
312 -2.3251 2.00000
313 -2.3016 2.00000
314 -2.2955 2.00000
315 -2.2362 2.00000
316 -2.2219 2.00000
317 -2.1951 2.00000
318 -2.0768 2.00000
319 -1.9933 2.00000
320 -1.9411 2.00000
321 -1.9008 2.00000
322 -1.8620 2.00000
323 -1.8507 2.00000
324 -1.8167 2.00000
325 -1.8078 2.00000
326 -1.7941 2.00000
327 -1.7775 2.00000
328 -1.7460 2.00000
329 -1.6885 2.00000
330 -1.6497 2.00000
331 -1.6432 2.00000
332 -1.5681 2.00000
333 -1.5557 2.00000
334 -1.5098 2.00000
335 -1.5009 2.00000
336 -1.4746 2.00000
337 -1.4580 2.00000
338 -1.4167 2.00000
339 -1.4040 2.00000
340 -1.3248 2.00000
341 -1.2139 2.00000
342 -0.9086 2.00225
343 -0.7371 2.04162
344 -0.6588 2.07060
345 -0.5664 1.97779
346 -0.5439 1.90774
347 0.4931 -0.00000
348 0.5958 -0.00000
349 0.7878 -0.00000
350 0.8463 -0.00000
351 1.0221 -0.00000
352 1.1463 -0.00000
353 1.5969 -0.00000
354 1.6143 -0.00000
355 1.7664 -0.00000
356 1.7915 -0.00000
357 1.8458 -0.00000
358 1.9130 -0.00000
359 1.9259 -0.00000
360 2.1166 -0.00000
361 2.1769 -0.00000
362 2.6809 -0.00000
363 2.9177 -0.00000
364 3.0128 -0.00000
365 3.0241 -0.00000
366 3.0720 -0.00000
367 3.1629 -0.00000
368 3.1862 -0.00000
369 3.2219 -0.00000
370 3.3014 -0.00000
371 3.3161 -0.00000
372 3.3521 -0.00000
373 3.3778 -0.00000
374 3.4693 -0.00000
375 3.5346 -0.00000
376 3.5424 -0.00000
377 3.5856 -0.00000
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379 3.6840 -0.00000
380 3.7705 -0.00000
381 3.8108 -0.00000
382 3.9880 -0.00000
383 4.0681 -0.00000
384 4.1717 -0.00000
385 4.3977 -0.00000
386 4.5552 -0.00000
387 4.5902 -0.00000
388 4.6251 -0.00000
389 4.6440 -0.00000
390 4.6610 -0.00000
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392 4.7476 -0.00000
393 4.7893 -0.00000
394 4.8183 -0.00000
395 4.8608 -0.00000
396 4.9335 0.00000
397 4.9531 0.00000
398 4.9833 0.00000
399 5.0039 0.00000
400 5.0294 0.00000
401 5.0436 0.00000
402 5.0880 0.00000
403 5.0960 0.00000
404 5.1288 0.00000
405 5.2154 0.00000
406 5.2422 0.00000
407 5.3686 0.00000
408 5.4135 0.00000
409 5.4662 0.00000
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411 5.6001 0.00000
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413 5.7013 0.00000
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415 5.8662 0.00000
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417 5.9820 0.00000
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424 6.3525 0.00000
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429 6.5895 0.00000
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444 7.1184 0.00000
445 7.1358 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
9.113 -4.350 -0.447 -0.032 -0.312 -0.105 -0.003 -0.070
-4.350 2.228 0.283 0.053 0.240 0.067 0.003 0.045
-0.447 0.283 1.884 -0.198 0.247 0.204 -0.039 0.035
-0.032 0.053 -0.198 1.396 0.209 -0.039 0.118 0.027
-0.312 0.240 0.247 0.209 1.528 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 0.045 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 -3806.75513 130.85402 -2969.28509 -196.90602 2266.51471 1108.05393
Hartree 6007.74112 9673.53804 6533.18663 -320.27011 1159.50399 204.02060
E(xc) -2772.17774 -2773.84336 -2771.81796 0.99105 5.80429 4.85751
Local -10833.06029-18524.07083-12253.78198 544.09054 -3354.90167 -1233.39108
n-local -1259.69248 -1258.03827 -1257.54705 -8.22951 0.14491 -5.08176
augment 137.13764 139.35646 140.88267 -0.36114 2.27113 0.26586
Kinetic 11610.21556 11696.03695 11662.52505 -16.85893 -81.88192 -74.95011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7769336 -20.3525920 -20.0233433 2.4558766 -2.5445595 3.7749515
in kB -13.5503866 -13.2736378 -13.0589070 1.6016838 -1.6595213 2.4619635
external PRESSURE = -13.2943105 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.884E+01 0.422E+01 0.602E+02 0.977E-13 0.125E-11 -.138E-11 -.888E+01 -.425E+01 -.601E+02 0.848E-02 -.230E-01 -.190E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60453 6.02665 11.86673 -0.046390 -0.056563 -0.012827
0.29847 6.72585 12.46565 -0.000540 -0.000094 0.003018
0.38343 8.00128 11.88931 0.000392 -0.008942 0.004823
12.77435 8.11640 10.85937 -0.023921 -0.001183 -0.020821
1.30560 8.94478 12.32594 0.012538 0.006106 0.006003
2.11889 8.52875 13.37340 -0.000592 0.007641 -0.007882
2.04620 7.24523 0.46157 0.012131 0.006405 0.008003
1.14019 6.29214 0.01324 -0.003913 -0.006518 -0.001333
2.89833 7.21424 1.67747 0.004963 0.009247 0.008664
3.01312 9.35797 0.74441 0.024304 0.056334 0.007454
3.66079 9.11253 3.11083 -0.008208 -0.000291 -0.000361
4.59163 10.13993 3.25159 0.011296 0.011843 -0.002204
4.67453 10.85447 4.44856 0.018191 0.009158 -0.020838
3.82213 10.52321 5.49936 0.007083 0.007735 -0.012967
2.89694 9.47952 5.36689 -0.017378 -0.009809 0.005281
2.81649 8.77597 4.17818 0.001163 0.002859 -0.006442
4.46467 12.33371 7.01674 0.015048 0.021465 0.005082
5.85309 12.43980 7.05112 -0.009636 -0.005505 -0.004672
6.43439 0.03395 7.62252 0.022466 0.002538 0.007195
5.62683 1.04558 8.14700 -0.015020 -0.008305 0.003571
4.23413 0.94471 8.06921 0.001079 0.018093 0.011319
3.65929 13.35852 7.50245 -0.006129 -0.008476 -0.007927
7.17996 2.07984 9.84384 0.018481 -0.028282 0.016533
7.29794 3.45208 10.41589 0.004772 0.001233 0.004586
6.33793 4.26443 9.80519 -0.005821 -0.020418 -0.013966
5.65216 3.46346 8.76458 0.033925 0.009782 0.043739
6.13470 5.59637 10.15785 0.009199 0.011303 0.006825
7.00843 6.08446 11.12294 0.005992 -0.004633 -0.018159
7.98937 5.27992 11.70821 0.012192 0.023776 0.008869
8.15768 3.93410 11.39875 -0.011120 -0.010436 -0.012320
8.84333 6.13873 12.56129 -0.017914 -0.024828 -0.032613
7.20175 7.48035 11.60649 -0.031897 0.055740 -0.025250
9.26227 8.60310 12.55016 0.013570 -0.006750 0.000757
10.26710 8.54823 0.05235 -0.000041 -0.012479 0.000255
11.25530 9.52359 0.08456 0.017344 0.013361 0.007275
11.22394 10.58092 12.64979 -0.004348 -0.002674 -0.012785
10.18658 10.68306 11.72279 0.013124 0.002537 0.006134
9.20816 9.69461 11.66743 -0.003878 0.000777 -0.019137
12.57963 12.03000 0.42533 0.004945 0.002914 0.002581
0.44880 12.16493 0.79949 0.008140 -0.011450 0.000228
0.76792 12.56499 2.10308 0.001624 -0.000926 0.006375
13.20866 12.86523 2.99582 -0.008581 0.001840 -0.000919
11.87452 12.84024 2.56613 0.000089 0.000624 0.001328
11.55513 12.40991 1.29453 -0.000043 -0.008701 -0.001337
12.55936 12.38326 5.29161 -0.031454 -0.058563 -0.023503
12.61229 13.09901 6.57190 -0.004588 -0.004241 0.002175
0.19281 0.48362 6.50513 -0.000809 0.002760 -0.011363
0.67334 0.53585 5.07973 -0.002423 -0.002950 0.015405
0.61061 1.17777 7.63785 -0.004478 -0.004654 -0.006278
13.31419 0.97270 8.78792 0.003551 -0.010610 -0.011295
12.15348 0.20410 8.76580 -0.006335 0.004457 0.004509
11.78972 12.95727 7.67805 -0.007248 -0.004501 -0.014383
11.45933 0.31018 10.06133 -0.009137 -0.001439 0.006248
0.04717 1.49890 10.20083 -0.025129 0.058856 0.001471
11.92443 1.48192 12.21782 -0.005485 0.001534 -0.007546
10.57457 1.49423 12.61659 0.003731 0.002007 -0.003768
10.20988 1.94035 0.41509 -0.004029 0.002779 0.000874
11.18142 2.40758 1.30182 0.002779 -0.000815 -0.001659
12.52683 2.37476 0.92670 -0.004493 0.003513 0.006256
12.89945 1.90371 13.14143 -0.000953 -0.001404 -0.008261
9.78625 3.40276 3.06235 0.000014 -0.000730 0.006098
8.83929 4.05032 2.26168 0.003622 0.000745 -0.005064
7.77469 4.73518 2.85443 -0.007595 0.008977 0.010538
7.64537 4.77973 4.24136 -0.016278 0.007554 0.004044
8.58759 4.11395 5.03884 -0.009576 0.008487 0.004661
9.64590 3.42530 4.45843 0.005017 0.000170 -0.004139
5.41144 5.40933 5.40992 0.023992 0.049165 0.022550
5.13576 6.55353 6.35725 -0.002940 -0.001474 0.005625
6.24476 7.40814 6.34457 0.004909 -0.014296 -0.012063
7.18827 6.91704 5.31517 -0.043782 -0.033916 0.014792
6.39038 8.49031 7.20972 -0.018683 0.015966 0.022298
5.32169 8.70137 8.07084 0.004218 0.014996 -0.001782
4.16763 7.91675 8.03359 -0.000371 0.014747 0.003553
4.04357 6.81025 7.18835 0.006802 -0.008014 -0.010438
3.16540 8.54618 8.94322 0.013704 0.009355 -0.009331
5.12357 9.80491 9.04432 -0.007758 -0.016190 -0.018012
3.06355 10.84464 10.01555 -0.027492 0.003645 -0.011010
1.69903 11.00245 9.74693 0.000242 -0.018226 -0.012245
1.02993 12.17340 10.09558 -0.018243 0.022365 -0.003571
1.73202 13.25649 10.63323 0.014639 -0.005733 -0.004077
3.06230 13.05604 11.02106 -0.018175 0.016861 -0.009764
3.71989 11.85733 10.73856 0.005615 -0.006593 -0.006878
1.49217 3.66077 10.05481 0.000038 0.007494 -0.014391
0.09326 3.07897 10.20435 -0.010449 -0.035407 -0.015398
12.56757 3.61003 9.21560 -0.011341 -0.008022 0.009549
12.96354 4.33094 8.14011 0.002558 -0.003529 -0.007134
0.90272 4.55420 7.86421 0.019315 0.003116 -0.010172
1.85829 4.20830 8.75706 0.020927 -0.007329 -0.011227
11.07753 5.90410 7.92951 -0.014343 0.023480 0.014545
10.87087 7.03409 7.01418 0.006820 -0.018896 0.011667
11.51546 6.74875 5.80150 -0.003283 0.003219 0.008528
12.30204 5.50047 5.98915 0.005346 0.009060 -0.002052
11.39000 7.57814 4.68812 -0.003145 -0.000790 0.012862
10.63278 8.72729 4.90174 -0.011212 0.011967 0.007788
10.11038 9.05906 6.15381 0.000375 -0.001719 0.001998
10.18894 8.21908 7.25392 -0.001499 0.002429 -0.011188
9.33662 10.31215 6.03002 -0.011146 0.005308 0.036446
10.10084 9.71657 3.92394 0.017146 -0.024673 0.016942
8.61843 11.75301 4.14958 -0.013404 0.005281 -0.020502
7.82192 11.64537 3.00460 -0.001356 -0.007687 -0.001373
7.02794 12.71700 2.59211 -0.008481 0.012451 -0.005678
7.03088 0.36767 3.33659 0.016610 -0.000460 0.028296
7.87193 0.49051 4.44882 -0.003673 -0.005516 -0.012274
8.66438 12.96638 4.84971 0.011114 0.001560 0.019881
5.58289 1.73509 1.94440 -0.002362 0.000171 -0.002871
4.39686 2.46752 2.05001 -0.019644 0.004989 0.008701
3.75567 2.88158 0.88484 0.001994 -0.001160 -0.002923
4.27931 2.56191 13.09906 -0.003963 -0.000093 0.005992
5.46193 1.82749 13.01796 0.009953 -0.012125 -0.006627
6.13289 1.42131 0.70007 -0.003639 -0.010888 -0.008502
12.06251 6.91953 10.95162 -0.003711 -0.006659 0.001263
3.39788 8.53306 1.83701 -0.006234 0.010699 0.018945
6.18552 2.16184 8.83319 -0.003173 0.015890 0.007578
8.40630 7.47680 12.35587 -0.001750 -0.010347 -0.024476
13.38957 13.08088 4.39464 -0.012634 -0.009037 0.004490
12.28217 1.06156 10.90201 -0.002044 -0.005820 0.008116
6.72176 5.66122 4.89963 0.039634 0.029271 0.005319
3.76569 9.71674 9.47919 0.001581 0.000539 -0.011818
12.04619 5.06812 7.33642 -0.017746 0.028397 -0.001110
9.31341 10.63048 4.66742 -0.011779 0.005433 0.038945
3.78393 11.15736 6.71702 0.000617 0.029090 0.024670
12.18001 4.90333 12.10959 0.034617 0.024838 -0.000185
12.52969 9.02306 10.07601 0.001584 0.007346 -0.005628
3.10050 6.28225 2.43992 0.006473 -0.023015 0.040152
3.31913 10.53215 0.60574 -0.012795 -0.016902 -0.009338
12.25325 11.52742 12.64291 -0.019053 -0.021796 -0.001784
7.76295 1.06469 10.18445 -0.000638 0.031876 0.015018
4.79732 3.84043 7.97593 -0.040110 0.003969 -0.038776
9.75993 5.77827 13.28116 0.031169 0.004129 0.024128
6.48757 8.45084 11.39832 0.027705 -0.058780 -0.015604
10.93296 2.78499 2.61414 -0.009084 0.005491 -0.002215
11.95158 11.34771 5.05075 0.024850 0.049103 0.016688
1.49970 1.27441 4.57710 0.028545 0.016857 -0.018864
10.35241 13.38044 10.31424 0.009740 -0.004204 0.008930
2.25380 3.73641 11.02556 0.002552 -0.021649 -0.006753
1.23327 1.01140 10.83536 0.038241 -0.026471 0.002455
4.71346 4.46059 5.12193 -0.053526 -0.043862 -0.006633
8.18117 7.47609 4.87212 0.031982 0.014587 -0.013472
2.02780 8.14488 9.15614 -0.040172 0.002571 0.014356
5.93609 10.64444 9.38403 0.021006 0.016956 -0.001254
6.20320 1.44172 3.14602 0.027152 -0.027275 0.020669
10.52313 5.69553 9.00775 0.009800 0.013044 -0.017580
13.05172 4.93507 5.21284 -0.011406 0.014102 -0.009878
8.78199 10.93109 6.93537 0.015304 -0.025482 -0.020029
10.24245 9.73491 2.71665 0.004207 0.007645 -0.032678
1.34715 9.95265 11.91989 -0.002314 0.012766 -0.009667
1.04556 5.30489 0.46424 0.005277 -0.022586 0.021417
5.22734 10.41218 2.41159 -0.002468 -0.003018 0.003225
5.38125 11.67682 4.54205 0.009691 0.004155 -0.005091
2.21797 9.25843 6.19082 0.001714 0.013071 0.011716
2.07780 7.98308 4.06216 -0.006012 0.004667 0.019440
6.49622 11.63313 6.70539 0.013979 0.018002 0.010775
7.51834 0.08841 7.70744 0.006625 0.005091 0.011570
3.60921 1.72720 8.49268 -0.015814 0.006083 0.003954
2.58130 13.21660 7.49570 0.006973 0.012009 0.004966
5.37331 6.21609 9.68802 -0.015450 0.002977 -0.022378
8.93482 3.32494 11.85907 0.021154 -0.003139 0.020961
10.29162 7.73886 0.77336 0.002986 -0.016438 0.007507
12.03191 9.47939 0.84721 -0.015563 -0.005883 -0.001764
10.14252 11.53428 11.04580 -0.010058 -0.006325 -0.008284
8.40508 9.78727 10.93762 -0.006039 -0.014216 -0.016452
1.24685 11.90536 0.10369 -0.004769 -0.005249 0.002578
1.81016 12.59873 2.42215 0.001386 -0.000348 -0.006024
11.07692 13.13269 3.24859 0.001699 0.003224 -0.000523
10.51568 12.33937 0.97744 -0.001782 0.001950 0.001796
1.47243 1.84199 7.60617 0.017173 0.012230 -0.005792
10.92829 12.28757 7.70902 0.000595 0.000934 0.007722
9.80795 1.12086 11.94010 -0.003762 -0.001559 -0.001033
9.16214 1.90137 0.71165 -0.003488 -0.000889 -0.004167
13.28593 2.69492 1.64246 -0.004188 -0.002626 -0.001607
0.48678 1.86589 12.88582 -0.001368 -0.000484 0.002274
8.97057 4.08756 1.18360 -0.010571 0.002644 -0.005919
7.05879 5.27016 2.22926 -0.008675 0.010516 -0.005873
8.49815 4.16040 6.12662 0.000711 0.001151 0.000574
10.39419 2.91930 5.07056 -0.003403 0.001197 0.000364
7.26287 9.14262 7.21694 0.015075 0.005829 -0.006862
3.15013 6.19051 7.17089 -0.021596 -0.000557 0.009868
1.12354 10.20090 9.29125 -0.015182 -0.004915 -0.003206
13.43093 12.19672 9.93540 0.001230 -0.006386 -0.010689
3.59147 0.32087 11.53605 0.006675 -0.015128 -0.006327
4.75926 11.74033 11.03265 0.006571 -0.003794 -0.001910
13.23024 3.37978 11.21346 0.000383 -0.011851 -0.007389
11.51057 3.44457 9.42149 0.005919 -0.002164 -0.002252
1.17791 5.03418 6.92435 -0.007597 -0.003359 0.004956
2.91154 4.42559 8.57931 -0.024506 -0.009915 -0.004710
11.82467 7.32748 3.72050 0.000785 0.003122 -0.023823
9.73905 8.46462 8.21563 -0.009425 0.001199 0.022010
7.79858 10.70833 2.45001 -0.004083 -0.021756 -0.011053
6.37267 12.60262 1.72939 0.012400 -0.011854 0.004353
7.85821 1.42821 5.00129 0.016061 -0.009351 0.006962
9.29458 13.06423 5.73119 0.006309 -0.008169 0.012331
4.00671 2.71678 3.03811 0.016437 -0.006040 0.001845
2.83655 3.46525 0.96095 0.012771 0.002365 0.014260
5.88047 1.54981 12.05015 -0.004881 0.002699 0.003172
7.06831 0.86954 0.62293 0.011613 -0.011867 -0.007199
11.27735 6.66661 10.34153 0.030618 0.003193 0.020940
3.76110 2.88922 12.19948 -0.004034 -0.004610 0.008128
-----------------------------------------------------------------------------------
total drift: -0.034156 -0.046118 0.039652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6236577245 eV
energy without entropy= -1428.6720874606 energy(sigma->0) = -1428.63980097
d Force = 0.1324698E-03[ 0.296E-04, 0.235E-03] d Energy = 0.1384820E-03-0.601E-05
d Force =-0.1032968E+01[-0.103E+01,-0.103E+01] d Ewald =-0.1032969E+01 0.381E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.7828642E-03 (-0.2720032E-01)
number of electron 692.0000079 magnetization
augmentation part 29.4979764 magnetization
free energy = -0.142862444509E+04 energy without entropy= -0.142867287932E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.5583464E-03 (-0.6744167E-03)
number of electron 692.0000079 magnetization
augmentation part 29.4988294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9238
0.9238
free energy = -0.142862500344E+04 energy without entropy= -0.142867344512E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.2712653E-04 (-0.2098151E-04)
number of electron 692.0000079 magnetization
augmentation part 29.4984100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
1.0081 1.7338
free energy = -0.142862497631E+04 energy without entropy= -0.142867341896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.1980341E-05 (-0.6357610E-05)
number of electron 692.0000079 magnetization
augmentation part 29.4984100 magnetization
free energy = -0.142862497433E+04 energy without entropy= -0.142867340031E+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 -55.2392 3 -55.2578 4 -57.1734 5 -55.1013
6 -55.3060 7 -55.3225 8 -55.2046 9 -57.2485 10 -57.2658
11 -55.3642 12 -54.4448 13 -54.3256 14 -55.8801 15 -54.3845
16 -54.4962 17 -55.6966 18 -54.2730 19 -54.3757 20 -55.4274
21 -54.4255 22 -54.2644 23 -57.4389 24 -55.5479 25 -55.5449
26 -57.4837 27 -55.4454 28 -55.5528 29 -55.5187 30 -55.3670
31 -57.4154 32 -57.4620 33 -55.3403 34 -54.1367 35 -54.0876
36 -55.4440 37 -53.8998 38 -54.1604 39 -55.5885 40 -54.1556
41 -54.3217 42 -55.2686 43 -54.2815 44 -54.1405 45 -57.3172
46 -55.3457 47 -55.4255 48 -57.3107 49 -55.2943 50 -55.4957
51 -55.2684 52 -55.2129 53 -56.9578 54 -57.5160 55 -55.3913
56 -54.2223 57 -54.3095 58 -55.7180 59 -54.1969 60 -54.2927
61 -55.9943 62 -54.3994 63 -54.5754 64 -55.4234 65 -54.6815
66 -54.5234 67 -57.2358 68 -55.4121 69 -55.4112 70 -57.2986
71 -55.2513 72 -55.3566 73 -55.4050 74 -55.3331 75 -57.3470
76 -57.1915 77 -55.3386 78 -54.1937 79 -54.2476 80 -55.7757
81 -54.1608 82 -54.2150 83 -56.4667 84 -55.0548 85 -55.0477
86 -56.0623 87 -55.1935 88 -54.6332 89 -57.8818 90 -55.6139
91 -55.6209 92 -57.7339 93 -55.4280 94 -55.4568 95 -55.4372
96 -55.4140 97 -57.3606 98 -57.3098 99 -55.4696 100 -54.5572
101 -54.4468 102 -55.8760 103 -54.3279 104 -54.5381 105 -55.4761
106 -53.8066 107 -53.8649 108 -53.6667 109 -53.9930 110 -54.0582
111 -70.2741 112 -70.6226 113 -70.9195 114 -70.8802 115 -70.6964
116 -70.5781 117 -70.6097 118 -70.7110 119 -71.1991 120 -70.8075
121 -77.2675 122 -75.8463 123 -75.8179 124 -75.9486 125 -76.0035
126 -76.8683 127 -76.1072 128 -76.1979 129 -76.1506 130 -76.1626
131 -77.3133 132 -76.0957 133 -75.9454 134 -75.5392 135 -75.7710
136 -77.2037 137 -75.8604 138 -76.0280 139 -76.0277 140 -75.8941
141 -77.1396 142 -76.6961 143 -76.4539 144 -76.0706 145 -75.9941
146 -37.9640 147 -38.1136 148 -37.6236 149 -37.6396 150 -37.7630
151 -37.7700 152 -37.4830 153 -37.5173 154 -37.7573 155 -37.6571
156 -38.4123 157 -38.2204 158 -37.2931 159 -37.4192 160 -36.9667
161 -37.2895 162 -37.3435 163 -37.4333 164 -37.5863 165 -37.4508
166 -38.2988 167 -38.1243 168 -37.2566 169 -37.7294 170 -37.4219
171 -37.4490 172 -37.6329 173 -37.7326 174 -38.0401 175 -37.8738
176 -38.1850 177 -38.2753 178 -37.2851 179 -37.6866 180 -37.3833
181 -37.2176 182 -37.8798 183 -38.1195 184 -38.1935 185 -37.7513
186 -38.3362 187 -38.3662 188 -37.7129 189 -37.7509 190 -37.6019
191 -37.8232 192 -36.9000 193 -37.0526 194 -37.3483 195 -37.5878
196 -39.8525 197 -36.8265
E-fermi : -0.4074 XC(G=0): -7.3490 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9872 2.00000
2 -22.6591 2.00000
3 -22.6440 2.00000
4 -22.6250 2.00000
5 -22.6230 2.00000
6 -22.5757 2.00000
7 -22.5532 2.00000
8 -22.5337 2.00000
9 -22.4682 2.00000
10 -22.4438 2.00000
11 -22.4018 2.00000
12 -22.3989 2.00000
13 -22.3568 2.00000
14 -22.2788 2.00000
15 -22.2245 2.00000
16 -22.1094 2.00000
17 -22.0912 2.00000
18 -21.9830 2.00000
19 -21.9337 2.00000
20 -21.8981 2.00000
21 -21.8915 2.00000
22 -21.8651 2.00000
23 -21.7995 2.00000
24 -21.7422 2.00000
25 -21.5037 2.00000
26 -20.2671 2.00000
27 -19.9379 2.00000
28 -19.8758 2.00000
29 -19.8639 2.00000
30 -19.7725 2.00000
31 -19.7347 2.00000
32 -19.7292 2.00000
33 -19.6927 2.00000
34 -19.6477 2.00000
35 -19.3801 2.00000
36 -18.1545 2.00000
37 -18.0929 2.00000
38 -17.9769 2.00000
39 -17.9339 2.00000
40 -17.7561 2.00000
41 -17.2776 2.00000
42 -17.1325 2.00000
43 -17.1133 2.00000
44 -16.9748 2.00000
45 -16.9045 2.00000
46 -16.8471 2.00000
47 -16.7682 2.00000
48 -16.6917 2.00000
49 -16.5919 2.00000
50 -16.4083 2.00000
51 -16.0193 2.00000
52 -15.9539 2.00000
53 -15.8627 2.00000
54 -15.7566 2.00000
55 -15.6248 2.00000
56 -15.3619 2.00000
57 -15.2593 2.00000
58 -15.2380 2.00000
59 -15.0683 2.00000
60 -15.0104 2.00000
61 -14.9895 2.00000
62 -14.7819 2.00000
63 -14.7506 2.00000
64 -14.7233 2.00000
65 -14.4258 2.00000
66 -14.3297 2.00000
67 -14.2921 2.00000
68 -14.2173 2.00000
69 -14.1976 2.00000
70 -14.1757 2.00000
71 -14.0817 2.00000
72 -14.0345 2.00000
73 -13.9907 2.00000
74 -13.9703 2.00000
75 -13.9261 2.00000
76 -13.8670 2.00000
77 -13.7196 2.00000
78 -13.6497 2.00000
79 -13.4975 2.00000
80 -13.3923 2.00000
81 -13.0461 2.00000
82 -12.9231 2.00000
83 -12.8738 2.00000
84 -12.7702 2.00000
85 -12.6672 2.00000
86 -12.5650 2.00000
87 -12.5476 2.00000
88 -12.5131 2.00000
89 -12.4542 2.00000
90 -12.2931 2.00000
91 -12.1693 2.00000
92 -11.9962 2.00000
93 -11.9529 2.00000
94 -11.7401 2.00000
95 -11.6979 2.00000
96 -11.6219 2.00000
97 -11.4609 2.00000
98 -11.4507 2.00000
99 -11.3250 2.00000
100 -11.2003 2.00000
101 -11.1678 2.00000
102 -11.0741 2.00000
103 -11.0419 2.00000
104 -10.9949 2.00000
105 -10.9742 2.00000
106 -10.8992 2.00000
107 -10.8374 2.00000
108 -10.6923 2.00000
109 -10.6487 2.00000
110 -10.5751 2.00000
111 -10.5477 2.00000
112 -10.5323 2.00000
113 -10.4234 2.00000
114 -10.3784 2.00000
115 -10.3369 2.00000
116 -10.2691 2.00000
117 -10.2678 2.00000
118 -10.2028 2.00000
119 -10.1884 2.00000
120 -10.1057 2.00000
121 -10.0569 2.00000
122 -10.0068 2.00000
123 -9.9234 2.00000
124 -9.8036 2.00000
125 -9.7158 2.00000
126 -9.5760 2.00000
127 -9.4758 2.00000
128 -9.4248 2.00000
129 -9.3349 2.00000
130 -9.2218 2.00000
131 -9.1762 2.00000
132 -9.1165 2.00000
133 -9.0995 2.00000
134 -9.0444 2.00000
135 -8.9490 2.00000
136 -8.8605 2.00000
137 -8.8178 2.00000
138 -8.8034 2.00000
139 -8.7876 2.00000
140 -8.7100 2.00000
141 -8.6964 2.00000
142 -8.4693 2.00000
143 -8.4062 2.00000
144 -8.3492 2.00000
145 -8.2851 2.00000
146 -8.1387 2.00000
147 -8.1037 2.00000
148 -8.0739 2.00000
149 -8.0071 2.00000
150 -7.9033 2.00000
151 -7.8598 2.00000
152 -7.8376 2.00000
153 -7.7970 2.00000
154 -7.7837 2.00000
155 -7.7092 2.00000
156 -7.6679 2.00000
157 -7.6212 2.00000
158 -7.5713 2.00000
159 -7.5283 2.00000
160 -7.4209 2.00000
161 -7.3900 2.00000
162 -7.3432 2.00000
163 -7.2964 2.00000
164 -7.2141 2.00000
165 -7.1981 2.00000
166 -7.1630 2.00000
167 -7.1387 2.00000
168 -7.1229 2.00000
169 -7.1099 2.00000
170 -7.0913 2.00000
171 -7.0567 2.00000
172 -7.0362 2.00000
173 -7.0236 2.00000
174 -6.9999 2.00000
175 -6.9612 2.00000
176 -6.9363 2.00000
177 -6.9128 2.00000
178 -6.8906 2.00000
179 -6.8544 2.00000
180 -6.8218 2.00000
181 -6.8125 2.00000
182 -6.7960 2.00000
183 -6.7479 2.00000
184 -6.7410 2.00000
185 -6.6907 2.00000
186 -6.6856 2.00000
187 -6.6631 2.00000
188 -6.6375 2.00000
189 -6.5882 2.00000
190 -6.5727 2.00000
191 -6.5245 2.00000
192 -6.4790 2.00000
193 -6.4601 2.00000
194 -6.4398 2.00000
195 -6.3999 2.00000
196 -6.3825 2.00000
197 -6.3768 2.00000
198 -6.3558 2.00000
199 -6.3370 2.00000
200 -6.2949 2.00000
201 -6.2706 2.00000
202 -6.2288 2.00000
203 -6.1941 2.00000
204 -6.1828 2.00000
205 -6.1440 2.00000
206 -6.1284 2.00000
207 -6.1019 2.00000
208 -6.0977 2.00000
209 -6.0526 2.00000
210 -6.0241 2.00000
211 -6.0055 2.00000
212 -5.9944 2.00000
213 -5.9511 2.00000
214 -5.9441 2.00000
215 -5.9180 2.00000
216 -5.9019 2.00000
217 -5.8893 2.00000
218 -5.8703 2.00000
219 -5.8464 2.00000
220 -5.8280 2.00000
221 -5.7991 2.00000
222 -5.7688 2.00000
223 -5.7561 2.00000
224 -5.7127 2.00000
225 -5.6934 2.00000
226 -5.6852 2.00000
227 -5.6375 2.00000
228 -5.6188 2.00000
229 -5.5775 2.00000
230 -5.5534 2.00000
231 -5.5330 2.00000
232 -5.5240 2.00000
233 -5.5183 2.00000
234 -5.4623 2.00000
235 -5.4482 2.00000
236 -5.4010 2.00000
237 -5.3784 2.00000
238 -5.3576 2.00000
239 -5.3276 2.00000
240 -5.3100 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 -3806.15425 132.32903 -2970.00583 -197.09241 2264.76438 1107.42076
Hartree 6008.41317 9674.98942 6532.41035 -320.04017 1158.42710 203.72292
E(xc) -2772.17859 -2773.84841 -2771.81685 0.99013 5.79960 4.85677
Local -10834.31785-18527.17125-12252.18438 543.96083 -3352.19820 -1232.50791
n-local -1259.64100 -1258.11164 -1257.49975 -8.21565 0.11865 -5.06842
augment 137.12519 139.36114 140.86555 -0.36060 2.27567 0.26660
Kinetic 11609.94720 11696.64417 11662.19749 -16.87089 -81.53739 -74.94149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9917413 -19.9931589 -20.2190419 2.3712417 -2.3501774 3.7492184
in kB -13.6904808 -13.0392212 -13.1865385 1.5464862 -1.5327485 2.4451808
external PRESSURE = -13.3054135 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.407E+02 0.217E+02 0.634E+02 0.431E+02 -.231E+02 -.687E+02 -.233E+01 0.136E+01 0.525E+01 0.363E-03 0.797E-04 0.827E-05
0.241E+02 -.180E+02 -.569E+02 -.265E+02 0.194E+02 0.621E+02 0.240E+01 -.138E+01 -.522E+01 0.234E-03 -.196E-03 0.543E-04
0.228E+02 0.497E+02 0.550E+02 -.229E+02 -.547E+02 -.580E+02 0.688E-01 0.503E+01 0.302E+01 -.330E-03 -.264E-04 -.273E-03
0.381E+02 0.213E+02 0.614E+02 -.416E+02 -.220E+02 -.661E+02 0.352E+01 0.620E+00 0.463E+01 -.521E-03 0.235E-03 -.141E-03
-.290E+00 -.465E+02 -.370E+02 0.198E+00 0.516E+02 0.400E+02 0.106E+00 -.506E+01 -.294E+01 -.374E-03 0.270E-03 -.229E-03
-.275E+02 -.339E+02 -.468E+02 0.308E+02 0.344E+02 0.516E+02 -.334E+01 -.515E+00 -.477E+01 0.878E-04 0.747E-04 -.292E-04
0.379E+02 -.162E+02 -.448E+02 -.400E+02 0.176E+02 0.501E+02 0.210E+01 -.137E+01 -.533E+01 -.265E-03 0.736E-04 -.420E-03
0.441E+02 -.297E+02 -.179E+02 -.489E+02 0.328E+02 0.184E+02 0.483E+01 -.310E+01 -.421E+00 0.138E-04 0.472E-05 -.116E-03
-.144E+02 0.260E+02 0.249E+02 0.166E+02 -.275E+02 -.300E+02 -.221E+01 0.151E+01 0.507E+01 -.198E-03 0.282E-04 0.427E-03
-.399E+02 0.359E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.494E+01 0.293E+01 0.470E+00 -.541E-03 0.248E-03 -.314E-04
0.560E+02 0.255E+01 0.317E+02 -.615E+02 -.439E+01 -.360E+02 0.558E+01 0.184E+01 0.431E+01 -.270E-03 -.276E-03 -.239E-03
0.961E+01 -.182E+02 0.177E+02 -.125E+02 0.200E+02 -.225E+02 0.289E+01 -.183E+01 0.485E+01 0.551E-04 0.855E-04 0.223E-03
-----------------------------------------------------------------------------------------------
0.863E+01 0.425E+01 0.602E+02 -.125E-11 0.846E-12 -.139E-12 -.866E+01 -.429E+01 -.601E+02 -.639E-02 -.106E-01 -.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60422 6.02565 11.86684 -0.006153 0.012492 -0.016139
0.29859 6.72605 12.46581 -0.018273 -0.012937 -0.006260
0.38350 8.00137 11.88951 -0.017061 -0.012211 -0.010385
12.77388 8.11684 10.85887 -0.003899 -0.022373 0.006026
1.30582 8.94444 12.32620 0.008709 0.018763 -0.003184
2.11906 8.52849 13.37347 0.012407 0.019161 0.004255
2.04652 7.24512 0.46198 0.013265 0.009695 0.008016
1.14026 6.29256 0.01323 0.002351 -0.025180 0.013467
2.89846 7.21401 1.67831 0.004600 0.007948 0.007703
3.01327 9.35889 0.74443 0.002461 -0.006068 0.002925
3.66065 9.11255 3.11083 0.002071 0.014465 0.007041
4.59175 10.14008 3.25164 0.003682 -0.002443 -0.016191
4.67457 10.85454 4.44832 0.021455 0.013618 -0.017454
3.82216 10.52350 5.49886 0.000291 0.023189 0.032297
2.89679 9.47992 5.36744 -0.004913 -0.002049 -0.002724
2.81686 8.77664 4.17862 -0.011368 -0.009506 -0.007362
4.46467 12.33413 7.01660 0.016927 0.035660 0.013714
5.85307 12.44055 7.05150 0.003741 -0.006650 -0.006817
6.43491 0.03439 7.62301 -0.000424 0.007388 0.009511
5.62684 1.04598 8.14751 0.005025 -0.007769 0.002797
4.23453 0.94502 8.06941 -0.023595 0.000920 0.002728
3.65916 13.35864 7.50244 0.010969 0.012558 -0.000109
7.18025 2.08010 9.84450 -0.001191 0.001904 0.003543
7.29758 3.45234 10.41573 0.015260 0.000352 0.014306
6.33752 4.26439 9.80481 0.002817 -0.011363 -0.004041
5.65197 3.46375 8.76464 -0.001395 0.010924 0.006166
6.13500 5.59626 10.15775 0.000342 0.013381 -0.001090
7.00917 6.08411 11.12257 -0.007814 0.002759 -0.025694
7.99005 5.28007 11.70830 0.000153 0.001000 -0.005505
8.15740 3.93412 11.39855 0.006461 -0.008767 0.002551
8.84389 6.13838 12.56095 -0.002753 -0.010950 -0.014855
7.20185 7.48031 11.60508 0.004995 -0.004395 -0.007835
9.26247 8.60239 12.54955 0.004934 -0.000109 -0.010032
10.26700 8.54780 0.05181 0.017268 -0.004288 0.015443
11.25529 9.52355 0.08480 0.000551 0.004716 -0.003192
11.22376 10.58076 12.64989 0.001292 -0.010785 -0.004538
10.18645 10.68237 11.72310 0.001093 0.009921 -0.011986
9.20796 9.69401 11.66668 0.006430 -0.002450 -0.003150
12.57967 12.02951 0.42560 -0.001667 0.003082 -0.008920
0.44883 12.16452 0.79954 0.004648 -0.008794 0.003608
0.76796 12.56487 2.10297 -0.005014 0.000499 0.010884
13.20865 12.86528 2.99585 -0.005042 -0.000030 -0.003942
11.87458 12.84036 2.56615 -0.002269 -0.002714 -0.005581
11.55505 12.40975 1.29454 0.005022 -0.007462 0.002249
12.55886 12.38271 5.29141 0.008573 0.009411 0.003005
12.61228 13.09910 6.57190 -0.001633 -0.007145 -0.005479
0.19302 0.48370 6.50495 -0.008106 -0.001099 -0.008758
0.67371 0.53604 5.07969 -0.001156 -0.004032 0.001475
0.61047 1.17780 7.63784 0.005834 -0.001721 -0.015744
13.31409 0.97259 8.78773 0.003916 -0.002178 -0.001088
12.15328 0.20440 8.76583 -0.007172 0.001428 0.008330
11.78991 12.95744 7.67817 -0.012608 -0.006593 -0.017466
11.45922 0.31024 10.06171 0.000465 -0.001097 -0.007009
0.04713 1.49941 10.20056 -0.021423 0.030455 -0.003591
11.92446 1.48214 12.21754 -0.007793 0.001711 0.003695
10.57459 1.49419 12.61651 -0.001872 0.003333 -0.003530
10.20963 1.94034 0.41502 0.002983 0.003417 -0.001798
11.18128 2.40771 1.30167 -0.005927 -0.000922 0.004209
12.52657 2.37478 0.92678 0.002507 0.000274 -0.004685
12.89942 1.90370 13.14139 -0.005804 0.000323 -0.006591
9.78605 3.40278 3.06224 -0.005872 0.005019 -0.000572
8.83907 4.05049 2.26152 -0.000249 0.002777 0.007548
7.77466 4.73574 2.85467 -0.007116 0.002339 0.003832
7.64504 4.78008 4.24165 -0.000804 0.004016 0.001049
8.58754 4.11435 5.03904 -0.010065 0.003806 -0.006206
9.64565 3.42547 4.45816 -0.001786 0.004607 0.007155
5.41151 5.40991 5.41075 -0.015690 -0.013270 -0.002874
5.13603 6.55381 6.35772 -0.007887 -0.009092 0.000142
6.24502 7.40827 6.34459 -0.002734 -0.006064 0.000965
7.18838 6.91692 5.31538 0.007595 0.005811 -0.001221
6.38986 8.49041 7.21014 0.003082 0.014770 0.003955
5.32113 8.70161 8.07080 0.011624 0.008331 -0.007341
4.16709 7.91699 8.03359 -0.000233 0.011557 0.000718
4.04360 6.81050 7.18847 -0.003997 -0.010911 -0.005622
3.16489 8.54640 8.94302 -0.010940 0.004155 -0.000271
5.12357 9.80482 9.04361 0.001040 0.009709 0.000539
3.06335 10.84434 10.01494 -0.010008 0.010736 -0.002125
1.69910 11.00225 9.74666 -0.026509 0.000465 -0.010119
1.02950 12.17354 10.09520 -0.003765 0.007825 -0.005696
1.73199 13.25657 10.63266 -0.000357 -0.014810 -0.010069
3.06185 13.05570 11.02034 0.010879 0.003284 -0.003590
3.72005 11.85689 10.73812 -0.008113 0.002265 -0.008097
1.49222 3.66029 10.05437 0.001142 0.007891 -0.014733
0.09326 3.07838 10.20339 -0.007129 -0.026960 0.007020
12.56731 3.60954 9.21539 0.000352 0.006612 -0.007800
12.96349 4.33093 8.14007 -0.005634 0.001948 -0.008474
0.90286 4.55422 7.86401 0.000865 -0.005765 0.000071
1.85827 4.20786 8.75665 0.007949 -0.007855 -0.002878
11.07748 5.90465 7.92986 -0.008329 0.024153 0.000987
10.87087 7.03400 7.01441 -0.009301 0.014885 0.008687
11.51528 6.74926 5.80187 0.003561 0.002639 -0.009308
12.30200 5.50125 5.98923 -0.003322 0.012307 -0.001746
11.38972 7.57855 4.68815 0.003623 -0.011341 0.011738
10.63247 8.72751 4.90185 0.002540 -0.001151 -0.005669
10.11008 9.05912 6.15353 0.005101 -0.012179 0.027318
10.18878 8.21933 7.25370 -0.003248 -0.009033 0.009514
9.33672 10.31182 6.03064 -0.004747 -0.000065 0.007199
10.10124 9.71621 3.92404 -0.000096 -0.000643 -0.001492
8.61861 11.75259 4.14980 -0.002484 0.003417 -0.000542
7.82219 11.64518 3.00517 -0.018558 -0.004022 -0.025006
7.02811 12.71683 2.59211 -0.003676 0.013169 0.002041
7.03106 0.36771 3.33674 0.020400 -0.033043 0.013655
7.87217 0.48954 4.44843 0.015973 0.007006 0.019733
8.66488 12.96566 4.85029 -0.001174 0.011621 0.006498
5.58274 1.73453 1.94429 0.010892 -0.002344 0.021697
4.39701 2.46725 2.05038 -0.010153 0.000301 0.005149
3.75616 2.88142 0.88520 -0.005276 0.002436 -0.004651
4.27929 2.56178 13.09934 0.000420 -0.002445 -0.004602
5.46197 1.82725 13.01785 -0.000221 -0.006402 -0.002246
6.13270 1.42091 0.69992 0.007230 -0.014959 -0.004309
12.06261 6.91932 10.95189 0.000131 0.001713 0.000141
3.39754 8.53328 1.83717 -0.000328 0.012242 0.027709
6.18559 2.16239 8.83369 -0.007593 -0.000432 0.000236
8.40665 7.47634 12.35439 0.008969 -0.005117 -0.009538
13.38929 13.08081 4.39467 -0.001011 -0.000189 0.002076
12.28209 1.06173 10.90194 0.006600 -0.001421 0.007749
6.72233 5.66186 4.90029 0.006638 0.002208 0.002484
3.76567 9.71691 9.47840 -0.004830 -0.003017 -0.008114
12.04610 5.06923 7.33661 0.005264 0.000807 0.006261
9.31351 10.63037 4.66824 -0.004287 -0.004542 0.008312
3.78381 11.15856 6.71744 -0.000780 -0.011456 -0.019336
12.18072 4.90276 12.10965 0.012846 -0.013809 0.004577
12.52947 9.02334 10.07538 -0.001906 0.002052 -0.003245
3.10090 6.28221 2.44141 0.001171 -0.003225 0.020006
3.31889 10.53245 0.60523 0.000118 0.017814 -0.006945
12.25323 11.52688 12.64283 -0.016663 -0.012687 0.006330
7.76345 1.06580 10.18565 0.009620 0.001841 0.016303
4.79649 3.84017 7.97514 0.002591 -0.008832 0.001642
9.76069 5.77897 13.28181 0.005568 0.004816 0.001473
6.48743 8.44946 11.39722 -0.006176 -0.000815 -0.023982
10.93270 2.78522 2.61411 -0.003597 0.000709 -0.006904
11.95161 11.34794 5.05097 -0.007269 -0.006772 0.000823
1.50031 1.27452 4.57656 0.009363 0.000479 -0.006203
10.35264 13.38023 10.31490 0.001047 -0.007963 0.008539
2.25385 3.73558 11.02520 -0.002027 -0.019434 -0.011298
1.23366 1.01115 10.83483 0.025680 -0.006258 0.004947
4.71245 4.46071 5.12219 0.005511 0.024581 0.011622
8.18193 7.47613 4.87169 -0.014075 -0.006818 0.009060
2.02674 8.14559 9.15684 -0.002948 0.008586 0.002733
5.93654 10.64434 9.38354 0.002450 -0.000336 -0.007243
6.20368 1.44111 3.14671 0.001242 -0.001731 -0.011442
10.52299 5.69622 9.00780 0.002647 0.006109 -0.000749
13.05096 4.93597 5.21226 -0.004504 0.007431 -0.005710
8.78230 10.93009 6.93592 -0.002031 -0.003244 0.006479
10.24258 9.73515 2.71635 0.001791 0.004735 0.002304
1.34670 9.95229 11.91953 0.001676 0.008746 -0.004444
1.04618 5.30521 0.46484 0.002382 -0.015796 0.014759
5.22731 10.41197 2.41141 -0.001201 -0.001537 0.004298
5.38146 11.67657 4.54160 0.012453 0.008785 -0.002820
2.21799 9.25899 6.19147 0.000671 0.012512 0.011779
2.07807 7.98392 4.06310 -0.008467 0.000650 0.016658
6.49683 11.63428 6.70604 0.010806 0.014658 0.009047
7.51872 0.08854 7.70793 0.010910 0.006098 0.012284
3.60854 1.72674 8.49244 -0.012116 0.012246 0.007619
2.58118 13.21700 7.49589 0.006578 0.011347 0.004535
5.37310 6.21517 9.68705 -0.006534 0.005020 -0.013168
8.93528 3.32597 11.86004 0.007362 -0.003906 0.008703
10.29209 7.73887 0.77340 -0.000799 -0.016346 0.003273
12.03174 9.47938 0.84737 -0.013061 -0.007159 0.002120
10.14204 11.53333 11.04585 -0.007271 -0.003568 -0.007551
8.40481 9.78662 10.93694 -0.003972 -0.012757 -0.016996
1.24678 11.90512 0.10384 -0.001149 -0.007037 -0.001536
1.81011 12.59871 2.42191 0.005400 0.000052 -0.004279
11.07695 13.13276 3.24851 0.000698 0.004351 0.000683
10.51561 12.33944 0.97750 -0.002201 0.001321 0.001143
1.47257 1.84198 7.60561 0.011420 0.008934 -0.001877
10.92845 12.28780 7.70944 0.000617 -0.000200 0.005939
9.80770 1.12080 11.94017 0.000119 -0.000311 0.000198
9.16187 1.90138 0.71152 -0.002982 -0.001203 -0.004245
13.28581 2.69477 1.64229 -0.003057 -0.001279 0.001881
0.48674 1.86581 12.88582 -0.000542 -0.000190 0.002789
8.97016 4.08760 1.18348 -0.010689 0.003447 -0.007658
7.05874 5.27031 2.22906 -0.008018 0.011644 -0.002813
8.49808 4.16045 6.12681 0.001782 0.001574 0.001116
10.39369 2.91961 5.07049 0.000674 -0.001567 0.001323
7.26313 9.14210 7.21617 0.004723 0.005837 0.000496
3.14959 6.19122 7.17167 -0.013358 -0.000943 0.005324
1.12271 10.20118 9.29132 -0.011268 -0.007829 -0.004648
13.43045 12.19668 9.93484 0.005042 -0.006583 -0.009428
3.59179 0.31971 11.53558 0.004249 -0.008689 -0.005317
4.75955 11.74023 11.03260 -0.000537 -0.004220 -0.005039
13.23039 3.37893 11.21278 0.001375 -0.009146 -0.009984
11.51058 3.44454 9.42144 -0.003273 -0.004254 -0.000291
1.17765 5.03399 6.92445 -0.002773 0.003711 -0.007400
2.91088 4.42520 8.57912 -0.002824 -0.006295 -0.008736
11.82428 7.32790 3.72006 -0.003182 0.004792 -0.011157
9.73897 8.46422 8.21629 -0.002912 0.001746 0.002046
7.79802 10.70862 2.44972 0.000184 -0.023816 -0.006113
6.37283 12.60244 1.72927 0.015480 -0.013062 0.007717
7.85906 1.42719 5.00133 0.013703 -0.011869 0.003219
9.29500 13.06383 5.73194 0.002985 -0.008599 0.007731
4.00728 2.71662 3.03841 0.013410 -0.004371 0.006797
2.83733 3.46527 0.96143 0.008306 0.004961 0.014177
5.88026 1.54992 12.05001 -0.002327 0.000689 -0.000571
7.06841 0.86927 0.62265 0.006576 -0.009642 -0.005974
11.27800 6.66670 10.34182 0.015229 -0.001920 0.010741
3.76091 2.88895 12.19955 -0.001488 -0.005218 0.015379
-----------------------------------------------------------------------------------
total drift: -0.036874 -0.046882 0.047157
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6249743337 eV
energy without entropy= -1428.6734003117 energy(sigma->0) = -1428.64111633
d Force = 0.1269139E-02[ 0.424E-03, 0.211E-02] d Energy = 0.1316609E-02-0.475E-04
d Force =-0.1355102E+01[-0.136E+01,-0.135E+01] d Ewald =-0.1355103E+01 0.853E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001317 1 .order -0.001269 -0.002114 -0.000424
(g-gl).g = 0.608E-02 g.g = 0.631E-02 gl.gl = 0.701E-02
g(Force) = 0.631E-02 g(Stress)= 0.000E+00 ortho = 0.236E-03
gamma = 0.86748
trial = 0.32448
opt step = 0.39207 (harmonic = 0.40583) maximal distance =0.00180494
next E = -1428.625019 (d E = -0.00136)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4438394E-04 (-0.1186707E-02)
number of electron 692.0000080 magnetization
augmentation part 29.4982252 magnetization
free energy = -0.142862502070E+04 energy without entropy= -0.142867345904E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2383806E-04 (-0.2914948E-04)
number of electron 692.0000080 magnetization
augmentation part 29.4983836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
0.9790
free energy = -0.142862504454E+04 energy without entropy= -0.142867347593E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) : 0.1160166E-05 (-0.7504510E-06)
number of electron 692.0000080 magnetization
augmentation part 29.4983836 magnetization
free energy = -0.142862504338E+04 energy without entropy= -0.142867347643E+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 -55.2389 3 -55.2575 4 -57.1737 5 -55.1007
6 -55.3058 7 -55.3223 8 -55.2042 9 -57.2486 10 -57.2668
11 -55.3645 12 -54.4452 13 -54.3262 14 -55.8801 15 -54.3852
16 -54.4963 17 -55.6962 18 -54.2722 19 -54.3753 20 -55.4269
21 -54.4249 22 -54.2638 23 -57.4390 24 -55.5478 25 -55.5452
26 -57.4831 27 -55.4453 28 -55.5528 29 -55.5190 30 -55.3669
31 -57.4154 32 -57.4628 33 -55.3401 34 -54.1365 35 -54.0876
36 -55.4439 37 -53.8994 38 -54.1605 39 -55.5885 40 -54.1558
41 -54.3217 42 -55.2685 43 -54.2814 44 -54.1406 45 -57.3180
46 -55.3454 47 -55.4256 48 -57.3106 49 -55.2943 50 -55.4956
51 -55.2684 52 -55.2126 53 -56.9580 54 -57.5160 55 -55.3912
56 -54.2222 57 -54.3095 58 -55.7178 59 -54.1967 60 -54.2926
61 -55.9941 62 -54.3993 63 -54.5753 64 -55.4230 65 -54.6813
66 -54.5228 67 -57.2347 68 -55.4125 69 -55.4114 70 -57.2983
71 -55.2513 72 -55.3568 73 -55.4054 74 -55.3333 75 -57.3470
76 -57.1913 77 -55.3384 78 -54.1937 79 -54.2477 80 -55.7757
81 -54.1602 82 -54.2149 83 -56.4669 84 -55.0554 85 -55.0478
86 -56.0624 87 -55.1940 88 -54.6337 89 -57.8821 90 -55.6138
91 -55.6208 92 -57.7335 93 -55.4278 94 -55.4569 95 -55.4371
96 -55.4139 97 -57.3606 98 -57.3091 99 -55.4690 100 -54.5567
101 -54.4465 102 -55.8758 103 -54.3269 104 -54.5378 105 -55.4762
106 -53.8070 107 -53.8649 108 -53.6670 109 -53.9933 110 -54.0586
111 -70.2736 112 -70.6222 113 -70.9186 114 -70.8792 115 -70.6951
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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 -3806.02899 132.63646 -2970.15562 -197.13112 2264.39988 1107.28877
Hartree 6008.56291 9675.29080 6532.24101 -319.97222 1158.17825 203.65503
E(xc) -2772.17793 -2773.84866 -2771.81588 0.98994 5.79868 4.85650
Local -10834.58473-18527.80556-12251.83373 543.90920 -3351.60253 -1232.31606
n-local -1259.63034 -1258.12860 -1257.49056 -8.21261 0.11238 -5.06500
augment 137.12596 139.36522 140.86540 -0.36068 2.27682 0.26651
Kinetic 11609.89766 11696.77502 11662.13562 -16.87188 -81.46317 -74.93869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.0210638 -19.9009326 -20.2393671 2.3506293 -2.2997042 3.7470598
in kB -13.7096045 -12.9790727 -13.1997943 1.5330432 -1.4998306 2.4437730
external PRESSURE = -13.2961572 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 0.123E+02 -.870E+01 -.708E+02 -.125E+02 0.103E+02 0.557E+01 0.235E+00 -.156E+01 0.892E-04 0.361E-04 -.119E-03
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-----------------------------------------------------------------------------------------------
0.858E+01 0.426E+01 0.601E+02 -.258E-12 0.249E-12 -.455E-12 -.861E+01 -.429E+01 -.601E+02 -.425E-02 -.522E-02 0.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60415 6.02544 11.86686 0.002830 0.026958 -0.016507
0.29861 6.72609 12.46584 -0.021895 -0.015364 -0.007936
0.38351 8.00139 11.88955 -0.020344 -0.012907 -0.012980
12.77378 8.11694 10.85877 0.000382 -0.026446 0.011633
1.30586 8.94437 12.32625 0.007733 0.020967 -0.005132
2.11909 8.52844 13.37349 0.015149 0.021763 0.006656
2.04658 7.24509 0.46206 0.013204 0.010175 0.007876
1.14027 6.29264 0.01323 0.003513 -0.028763 0.016644
2.89849 7.21396 1.67848 0.005496 0.007366 0.008960
3.01330 9.35908 0.74443 -0.002520 -0.019429 0.001792
3.66062 9.11255 3.11083 0.004563 0.017854 0.008867
4.59177 10.14011 3.25165 0.002100 -0.005202 -0.018576
4.67457 10.85456 4.44827 0.021972 0.014403 -0.017274
3.82217 10.52356 5.49876 -0.001731 0.026129 0.041393
2.89675 9.48001 5.36755 -0.002519 0.000362 -0.004426
2.81693 8.77677 4.17871 -0.014081 -0.011774 -0.007294
4.46467 12.33422 7.01657 0.016499 0.038663 0.015450
5.85306 12.44070 7.05158 0.006754 -0.006720 -0.006978
6.43502 0.03448 7.62311 -0.005113 0.007705 0.009852
5.62684 1.04607 8.14761 0.008923 -0.008019 0.002539
4.23462 0.94509 8.06945 -0.028918 -0.002561 0.001144
3.65914 13.35867 7.50244 0.014647 0.016660 0.001298
7.18031 2.08016 9.84464 -0.004649 0.008676 0.002237
7.29751 3.45239 10.41570 0.016828 0.000698 0.014884
6.33743 4.26438 9.80473 0.005044 -0.009014 -0.001822
5.65193 3.46381 8.76465 -0.009018 0.010799 -0.001872
6.13506 5.59623 10.15773 -0.001150 0.013224 -0.003233
7.00933 6.08403 11.12249 -0.009839 0.005145 -0.027457
7.99019 5.28010 11.70832 -0.002123 -0.003521 -0.008988
8.15734 3.93412 11.39851 0.010080 -0.007956 0.005826
8.84401 6.13831 12.56089 0.000669 -0.007518 -0.011284
7.20188 7.48031 11.60479 0.013546 -0.017988 -0.004967
9.26251 8.60224 12.54943 0.003635 0.001044 -0.012883
10.26698 8.54770 0.05169 0.021361 -0.003048 0.018359
11.25529 9.52354 0.08485 -0.003019 0.003117 -0.005610
11.22372 10.58072 12.64991 0.002688 -0.012698 -0.002471
10.18642 10.68223 11.72317 -0.001424 0.011135 -0.015878
9.20792 9.69389 11.66652 0.009100 -0.003541 -0.000268
12.57968 12.02941 0.42565 -0.003130 0.002561 -0.011037
0.44884 12.16443 0.79956 0.004030 -0.008721 0.004681
0.76797 12.56485 2.10295 -0.006293 0.000532 0.011768
13.20864 12.86529 2.99586 -0.004444 -0.000364 -0.004551
11.87459 12.84038 2.56616 -0.002867 -0.003347 -0.006977
11.55504 12.40972 1.29454 0.005927 -0.007490 0.003201
12.55875 12.38260 5.29137 0.017037 0.024178 0.008735
12.61228 13.09911 6.57190 -0.001124 -0.007839 -0.007161
0.19307 0.48372 6.50491 -0.009454 -0.001712 -0.007988
0.67378 0.53608 5.07968 -0.000104 -0.004113 -0.001252
0.61044 1.17781 7.63784 0.007789 -0.001213 -0.017793
13.31406 0.97257 8.78768 0.003715 -0.000427 0.001028
12.15323 0.20446 8.76584 -0.007200 0.000969 0.009055
11.78995 12.95747 7.67820 -0.013723 -0.006892 -0.017905
11.45920 0.31025 10.06179 0.002576 -0.000981 -0.009471
0.04712 1.49951 10.20050 -0.020808 0.024626 -0.004841
11.92447 1.48219 12.21748 -0.008150 0.001707 0.005621
10.57460 1.49419 12.61649 -0.003694 0.003600 -0.003274
10.20958 1.94034 0.41500 0.004134 0.003438 -0.002692
11.18126 2.40774 1.30164 -0.007899 -0.000686 0.005720
12.52651 2.37478 0.92680 0.004112 -0.000472 -0.007004
12.89941 1.90370 13.14138 -0.006621 0.000720 -0.006072
9.78601 3.40279 3.06222 -0.006973 0.006104 -0.002017
8.83903 4.05053 2.26148 -0.001250 0.003414 0.010109
7.77465 4.73585 2.85472 -0.006840 0.001433 0.001966
7.64497 4.78016 4.24171 0.002673 0.003625 0.000563
8.58753 4.11444 5.03908 -0.009988 0.003075 -0.008097
9.64560 3.42551 4.45811 -0.003331 0.005686 0.009632
5.41152 5.41004 5.41092 -0.024985 -0.026692 -0.007982
5.13608 6.55386 6.35781 -0.008682 -0.010510 -0.000502
6.24507 7.40829 6.34460 -0.004746 -0.004471 0.004162
7.18840 6.91689 5.31543 0.018927 0.013652 -0.005012
6.38975 8.49043 7.21023 0.007672 0.014249 -0.000236
5.32101 8.70166 8.07079 0.012995 0.007516 -0.008688
4.16697 7.91704 8.03359 -0.000510 0.010769 -0.000246
4.04360 6.81055 7.18850 -0.006299 -0.011084 -0.004343
3.16478 8.54644 8.94297 -0.016370 0.003709 0.001826
5.12357 9.80480 9.04346 0.003135 0.015308 0.003807
3.06331 10.84428 10.01481 -0.006375 0.012335 -0.000605
1.69911 11.00221 9.74660 -0.032254 0.004226 -0.010100
1.02942 12.17357 10.09512 -0.000601 0.004940 -0.006670
1.73198 13.25659 10.63254 -0.003706 -0.016637 -0.011882
3.06176 13.05562 11.02019 0.016446 0.000377 -0.003091
3.72009 11.85680 10.73803 -0.011032 0.004246 -0.008626
1.49223 3.66018 10.05428 0.001679 0.007104 -0.014994
0.09325 3.07826 10.20319 -0.006484 -0.026124 0.010518
12.56726 3.60943 9.21535 0.002877 0.008979 -0.011549
12.96348 4.33092 8.14006 -0.007225 0.002981 -0.008918
0.90288 4.55423 7.86397 -0.002581 -0.007954 0.002238
1.85827 4.20777 8.75656 0.005530 -0.008462 -0.001766
11.07747 5.90477 7.92994 -0.006587 0.024437 -0.002175
10.87087 7.03398 7.01446 -0.012313 0.021646 0.007827
11.51524 6.74937 5.80195 0.004840 0.002482 -0.012377
12.30199 5.50141 5.98924 -0.005452 0.013920 -0.001915
11.38966 7.57864 4.68816 0.004693 -0.012648 0.011903
10.63240 8.72755 4.90187 0.005099 -0.004311 -0.008431
10.11002 9.05913 6.15347 0.005413 -0.014321 0.032426
10.18874 8.21938 7.25365 -0.003814 -0.011630 0.013886
9.33674 10.31175 6.03076 -0.003342 -0.001792 0.001021
10.10132 9.71614 3.92406 -0.003657 0.004105 -0.005093
8.61865 11.75250 4.14984 -0.000471 0.003370 0.004049
7.82224 11.64514 3.00529 -0.022228 -0.003295 -0.029774
7.02814 12.71679 2.59211 -0.002654 0.013666 0.004001
7.03109 0.36772 3.33677 0.021095 -0.039966 0.010679
7.87223 0.48934 4.44835 0.020066 0.009697 0.026330
8.66498 12.96551 4.85041 -0.003876 0.013241 0.003608
5.58271 1.73442 1.94427 0.012683 -0.003076 0.026325
4.39704 2.46720 2.05045 -0.008005 -0.001228 0.004561
3.75626 2.88138 0.88527 -0.006656 0.003041 -0.004967
4.27929 2.56176 13.09940 0.001521 -0.003324 -0.006554
5.46198 1.82721 13.01782 -0.002617 -0.005435 -0.001240
6.13266 1.42082 0.69988 0.009061 -0.016322 -0.003347
12.06263 6.91928 10.95195 0.000276 0.002938 -0.000135
3.39747 8.53333 1.83720 0.000643 0.012810 0.030145
6.18561 2.16251 8.83380 -0.009177 -0.003331 -0.001393
8.40672 7.47624 12.35409 0.012712 -0.004718 -0.008334
13.38923 13.08079 4.39467 0.001065 0.001660 0.001587
12.28208 1.06177 10.90193 0.007845 -0.000388 0.007933
6.72244 5.66199 4.90042 0.001526 -0.002615 0.002614
3.76566 9.71695 9.47823 -0.007288 -0.003529 -0.008387
12.04608 5.06946 7.33665 0.009700 -0.003062 0.008644
9.31353 10.63034 4.66841 -0.002924 -0.006371 0.002816
3.78378 11.15882 6.71753 -0.002113 -0.016241 -0.026513
12.18087 4.90264 12.10966 0.010629 -0.020601 0.005393
12.52942 9.02340 10.07525 -0.002695 0.000560 -0.003184
3.10098 6.28220 2.44172 0.000308 0.001903 0.018304
3.31884 10.53252 0.60512 0.001634 0.023391 -0.007157
12.25323 11.52677 12.64281 -0.016075 -0.012191 0.007913
7.76356 1.06604 10.18590 0.012388 -0.002430 0.018756
4.79632 3.84011 7.97497 0.008517 -0.011749 0.007408
9.76085 5.77911 13.28194 0.002129 0.006567 -0.001318
6.48740 8.44918 11.39699 -0.012997 0.007814 -0.028011
10.93264 2.78527 2.61410 -0.003143 0.000453 -0.007995
11.95161 11.34798 5.05102 -0.013248 -0.016803 -0.001569
1.50044 1.27455 4.57645 0.006483 -0.003034 -0.004504
10.35268 13.38018 10.31504 0.000356 -0.009028 0.009981
2.25386 3.73541 11.02512 -0.002146 -0.021051 -0.012339
1.23374 1.01109 10.83472 0.024108 -0.003021 0.004231
4.71224 4.46074 5.12224 0.014223 0.037539 0.015680
8.18209 7.47614 4.87159 -0.021935 -0.011273 0.012834
2.02652 8.14574 9.15699 0.002283 0.011619 0.002070
5.93663 10.64432 9.38344 0.000107 -0.003512 -0.009481
6.20378 1.44099 3.14685 -0.003211 0.002353 -0.015776
10.52296 5.69637 9.00781 0.001085 0.006775 0.002351
13.05080 4.93616 5.21214 -0.004048 0.007332 -0.007270
8.78237 10.92988 6.93603 -0.004947 -0.001091 0.012981
10.24261 9.73519 2.71628 0.001696 0.004690 0.007035
1.34661 9.95221 11.91946 0.002425 0.007819 -0.003316
1.04631 5.30528 0.46496 0.001822 -0.014280 0.013500
5.22730 10.41193 2.41137 -0.000942 -0.001259 0.004684
5.38151 11.67652 4.54150 0.012874 0.009558 -0.002354
2.21799 9.25910 6.19160 0.000514 0.012510 0.011780
2.07812 7.98409 4.06329 -0.009020 -0.000138 0.016197
6.49696 11.63451 6.70618 0.010230 0.013941 0.008778
7.51880 0.08857 7.70803 0.011839 0.006269 0.012538
3.60839 1.72664 8.49239 -0.011416 0.013587 0.008471
2.58116 13.21709 7.49593 0.006363 0.011151 0.004484
5.37306 6.21498 9.68685 -0.004737 0.005353 -0.011322
8.93537 3.32618 11.86024 0.004548 -0.004073 0.006337
10.29218 7.73887 0.77341 -0.001553 -0.016508 0.002488
12.03171 9.47938 0.84740 -0.012530 -0.007425 0.003059
10.14194 11.53314 11.04586 -0.006749 -0.003068 -0.007379
8.40475 9.78649 10.93680 -0.003428 -0.012576 -0.017085
1.24677 11.90508 0.10387 -0.000496 -0.007501 -0.002258
1.81010 12.59870 2.42186 0.006130 0.000072 -0.003907
11.07695 13.13278 3.24850 0.000440 0.004603 0.001014
10.51560 12.33945 0.97751 -0.002322 0.001146 0.001091
1.47260 1.84197 7.60549 0.010155 0.008181 -0.001019
10.92848 12.28784 7.70953 0.000573 -0.000436 0.005685
9.80765 1.12079 11.94018 0.000829 -0.000114 0.000540
9.16182 1.90138 0.71149 -0.002945 -0.001295 -0.004214
13.28579 2.69474 1.64225 -0.002857 -0.001016 0.002708
0.48673 1.86579 12.88582 -0.000393 -0.000170 0.002970
8.97007 4.08761 1.18345 -0.010780 0.003613 -0.007935
7.05873 5.27034 2.22902 -0.007842 0.011908 -0.002109
8.49807 4.16046 6.12685 0.001972 0.001684 0.001291
10.39358 2.91968 5.07047 0.001483 -0.002162 0.001614
7.26319 9.14199 7.21601 0.002518 0.005781 0.002052
3.14948 6.19137 7.17183 -0.011662 -0.000947 0.004516
1.12253 10.20124 9.29134 -0.010538 -0.008467 -0.004910
13.43035 12.19667 9.93473 0.005719 -0.006643 -0.009177
3.59186 0.31946 11.53548 0.003777 -0.007347 -0.005099
4.75961 11.74021 11.03259 -0.001933 -0.004362 -0.005659
13.23042 3.37875 11.21264 0.001647 -0.008795 -0.010763
11.51058 3.44453 9.42143 -0.005280 -0.004837 0.000150
1.17760 5.03395 6.92447 -0.001807 0.005094 -0.009855
2.91074 4.42512 8.57908 0.001552 -0.005751 -0.009586
11.82420 7.32799 3.71996 -0.004076 0.005166 -0.008618
9.73896 8.46414 8.21643 -0.001679 0.001848 -0.001911
7.79790 10.70868 2.44967 0.001036 -0.024320 -0.005023
6.37286 12.60240 1.72925 0.016051 -0.013334 0.008375
7.85924 1.42698 5.00134 0.013222 -0.012353 0.002569
9.29508 13.06375 5.73209 0.002262 -0.008808 0.006879
4.00740 2.71659 3.03847 0.012896 -0.004139 0.007781
2.83749 3.46527 0.96154 0.007446 0.005475 0.014268
5.88022 1.54994 12.04998 -0.001896 0.000247 -0.001191
7.06843 0.86921 0.62259 0.005334 -0.009213 -0.005648
11.27814 6.66671 10.34188 0.011736 -0.003068 0.008567
3.76087 2.88889 12.19956 -0.000964 -0.005461 0.017033
-----------------------------------------------------------------------------------
total drift: -0.030330 -0.042291 0.034195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6250433759 eV
energy without entropy= -1428.6734764312 energy(sigma->0) = -1428.64118773
d Force = 0.6110357E-04[ 0.339E-04, 0.883E-04] d Energy = 0.6904217E-04-0.794E-05
d Force =-0.2829073E+00[-0.283E+00,-0.283E+00] d Ewald =-0.2829074E+00 0.902E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5723977E-03 (-0.1156313E-01)
number of electron 692.0000081 magnetization
augmentation part 29.4974039 magnetization
free energy = -0.142862561693E+04 energy without entropy= -0.142867415056E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.2214912E-03 (-0.2808732E-03)
number of electron 692.0000081 magnetization
augmentation part 29.4975054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9415
0.9415
free energy = -0.142862583842E+04 energy without entropy= -0.142867445240E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1538365E-04 (-0.8192364E-05)
number of electron 692.0000081 magnetization
augmentation part 29.4972950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4201
0.9997 1.8405
free energy = -0.142862582304E+04 energy without entropy= -0.142867444289E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.2167777E-05 (-0.3347999E-05)
number of electron 692.0000081 magnetization
augmentation part 29.4972950 magnetization
free energy = -0.142862582087E+04 energy without entropy= -0.142867451026E+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 -57.1554 2 -55.2401 3 -55.2590 4 -57.1753 5 -55.1023
6 -55.3071 7 -55.3242 8 -55.2060 9 -57.2490 10 -57.2666
11 -55.3622 12 -54.4431 13 -54.3242 14 -55.8795 15 -54.3832
16 -54.4946 17 -55.6963 18 -54.2729 19 -54.3760 20 -55.4274
21 -54.4252 22 -54.2642 23 -57.4389 24 -55.5482 25 -55.5461
26 -57.4837 27 -55.4457 28 -55.5529 29 -55.5201 30 -55.3674
31 -57.4159 32 -57.4627 33 -55.3402 34 -54.1368 35 -54.0871
36 -55.4441 37 -53.8992 38 -54.1607 39 -55.5890 40 -54.1560
41 -54.3220 42 -55.2688 43 -54.2817 44 -54.1408 45 -57.3178
46 -55.3464 47 -55.4268 48 -57.3116 49 -55.2955 50 -55.4966
51 -55.2694 52 -55.2137 53 -56.9584 54 -57.5148 55 -55.3910
56 -54.2220 57 -54.3094 58 -55.7182 59 -54.1966 60 -54.2925
61 -55.9939 62 -54.3993 63 -54.5750 64 -55.4219 65 -54.6806
66 -54.5227 67 -57.2351 68 -55.4110 69 -55.4102 70 -57.2968
71 -55.2500 72 -55.3553 73 -55.4044 74 -55.3325 75 -57.3458
76 -57.1905 77 -55.3362 78 -54.1919 79 -54.2455 80 -55.7733
81 -54.1581 82 -54.2135 83 -56.4679 84 -55.0552 85 -55.0485
86 -56.0630 87 -55.1952 88 -54.6342 89 -57.8818 90 -55.6137
91 -55.6207 92 -57.7333 93 -55.4280 94 -55.4571 95 -55.4369
96 -55.4134 97 -57.3601 98 -57.3101 99 -55.4704 100 -54.5580
101 -54.4473 102 -55.8765 103 -54.3280 104 -54.5385 105 -55.4774
106 -53.8073 107 -53.8651 108 -53.6674 109 -53.9935 110 -54.0591
111 -70.2778 112 -70.6225 113 -70.9182 114 -70.8804 115 -70.6966
116 -70.5788 117 -70.6067 118 -70.7090 119 -71.1984 120 -70.8061
121 -77.2659 122 -75.8468 123 -75.8180 124 -75.9484 125 -76.0033
126 -76.8689 127 -76.1078 128 -76.1989 129 -76.1508 130 -76.1630
131 -77.3134 132 -76.0948 133 -75.9459 134 -75.5392 135 -75.7722
136 -77.1985 137 -75.8660 138 -76.0279 139 -76.0280 140 -75.8944
141 -77.1400 142 -76.6967 143 -76.4531 144 -76.0705 145 -75.9962
146 -37.9643 147 -38.1141 148 -37.6263 149 -37.6404 150 -37.7618
151 -37.7719 152 -37.4855 153 -37.5164 154 -37.7569 155 -37.6562
156 -38.4108 157 -38.2192 158 -37.2923 159 -37.4200 160 -36.9687
161 -37.2875 162 -37.3444 163 -37.4331 164 -37.5861 165 -37.4499
166 -38.2974 167 -38.1267 168 -37.2562 169 -37.7284 170 -37.4221
171 -37.4484 172 -37.6308 173 -37.7306 174 -38.0385 175 -37.8737
176 -38.1843 177 -38.2748 178 -37.2846 179 -37.6862 180 -37.3846
181 -37.2148 182 -37.8824 183 -38.1202 184 -38.1948 185 -37.7565
186 -38.3321 187 -38.3640 188 -37.7121 189 -37.7527 190 -37.6053
191 -37.8226 192 -36.9026 193 -37.0549 194 -37.3501 195 -37.5880
196 -39.8597 197 -36.8284
E-fermi : -0.4076 XC(G=0): -7.3491 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9875 2.00000
2 -22.6515 2.00000
3 -22.6423 2.00000
4 -22.6238 2.00000
5 -22.6232 2.00000
6 -22.5745 2.00000
7 -22.5519 2.00000
8 -22.5332 2.00000
9 -22.4678 2.00000
10 -22.4424 2.00000
11 -22.4037 2.00000
12 -22.3954 2.00000
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14 -22.2801 2.00000
15 -22.2230 2.00000
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17 -22.0898 2.00000
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29 -19.8632 2.00000
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57 -15.2616 2.00000
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62 -14.7822 2.00000
63 -14.7509 2.00000
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65 -14.4250 2.00000
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68 -14.2162 2.00000
69 -14.1972 2.00000
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93 -11.9544 2.00000
94 -11.7425 2.00000
95 -11.6979 2.00000
96 -11.6217 2.00000
97 -11.4608 2.00000
98 -11.4506 2.00000
99 -11.3248 2.00000
100 -11.2002 2.00000
101 -11.1675 2.00000
102 -11.0736 2.00000
103 -11.0419 2.00000
104 -10.9933 2.00000
105 -10.9739 2.00000
106 -10.8989 2.00000
107 -10.8364 2.00000
108 -10.6922 2.00000
109 -10.6487 2.00000
110 -10.5748 2.00000
111 -10.5476 2.00000
112 -10.5322 2.00000
113 -10.4230 2.00000
114 -10.3783 2.00000
115 -10.3365 2.00000
116 -10.2682 2.00000
117 -10.2674 2.00000
118 -10.2026 2.00000
119 -10.1885 2.00000
120 -10.1059 2.00000
121 -10.0569 2.00000
122 -10.0070 2.00000
123 -9.9231 2.00000
124 -9.8038 2.00000
125 -9.7155 2.00000
126 -9.5763 2.00000
127 -9.4762 2.00000
128 -9.4234 2.00000
129 -9.3349 2.00000
130 -9.2216 2.00000
131 -9.1754 2.00000
132 -9.1165 2.00000
133 -9.0994 2.00000
134 -9.0439 2.00000
135 -8.9495 2.00000
136 -8.8610 2.00000
137 -8.8177 2.00000
138 -8.8027 2.00000
139 -8.7878 2.00000
140 -8.7095 2.00000
141 -8.6961 2.00000
142 -8.4684 2.00000
143 -8.4045 2.00000
144 -8.3488 2.00000
145 -8.2852 2.00000
146 -8.1393 2.00000
147 -8.1043 2.00000
148 -8.0752 2.00000
149 -8.0073 2.00000
150 -7.9032 2.00000
151 -7.8596 2.00000
152 -7.8372 2.00000
153 -7.7969 2.00000
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155 -7.7084 2.00000
156 -7.6672 2.00000
157 -7.6211 2.00000
158 -7.5716 2.00000
159 -7.5287 2.00000
160 -7.4202 2.00000
161 -7.3898 2.00000
162 -7.3435 2.00000
163 -7.2963 2.00000
164 -7.2142 2.00000
165 -7.1977 2.00000
166 -7.1629 2.00000
167 -7.1390 2.00000
168 -7.1226 2.00000
169 -7.1100 2.00000
170 -7.0904 2.00000
171 -7.0562 2.00000
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174 -7.0000 2.00000
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198 -6.3556 2.00000
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200 -6.2952 2.00000
201 -6.2701 2.00000
202 -6.2288 2.00000
203 -6.1939 2.00000
204 -6.1829 2.00000
205 -6.1446 2.00000
206 -6.1282 2.00000
207 -6.1018 2.00000
208 -6.0975 2.00000
209 -6.0527 2.00000
210 -6.0240 2.00000
211 -6.0061 2.00000
212 -5.9952 2.00000
213 -5.9512 2.00000
214 -5.9446 2.00000
215 -5.9181 2.00000
216 -5.9023 2.00000
217 -5.8896 2.00000
218 -5.8709 2.00000
219 -5.8468 2.00000
220 -5.8286 2.00000
221 -5.7990 2.00000
222 -5.7690 2.00000
223 -5.7564 2.00000
224 -5.7124 2.00000
225 -5.6938 2.00000
226 -5.6855 2.00000
227 -5.6374 2.00000
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229 -5.5771 2.00000
230 -5.5532 2.00000
231 -5.5334 2.00000
232 -5.5237 2.00000
233 -5.5183 2.00000
234 -5.4617 2.00000
235 -5.4479 2.00000
236 -5.4005 2.00000
237 -5.3781 2.00000
238 -5.3575 2.00000
239 -5.3278 2.00000
240 -5.3089 2.00000
241 -5.2861 2.00000
242 -5.2546 2.00000
243 -5.2406 2.00000
244 -5.2120 2.00000
245 -5.1903 2.00000
246 -5.1804 2.00000
247 -5.1200 2.00000
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249 -5.0942 2.00000
250 -5.0788 2.00000
251 -5.0543 2.00000
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253 -4.9789 2.00000
254 -4.9655 2.00000
255 -4.9385 2.00000
256 -4.9222 2.00000
257 -4.8545 2.00000
258 -4.8418 2.00000
259 -4.8172 2.00000
260 -4.7851 2.00000
261 -4.7726 2.00000
262 -4.7417 2.00000
263 -4.6949 2.00000
264 -4.6432 2.00000
265 -4.6277 2.00000
266 -4.5610 2.00000
267 -4.4939 2.00000
268 -4.4013 2.00000
269 -4.3419 2.00000
270 -4.3149 2.00000
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274 -4.1099 2.00000
275 -4.0819 2.00000
276 -3.9932 2.00000
277 -3.9883 2.00000
278 -3.8684 2.00000
279 -3.8173 2.00000
280 -3.7125 2.00000
281 -3.6075 2.00000
282 -3.5651 2.00000
283 -3.4522 2.00000
284 -3.4417 2.00000
285 -3.4251 2.00000
286 -3.4091 2.00000
287 -3.2719 2.00000
288 -3.1372 2.00000
289 -3.0645 2.00000
290 -2.9893 2.00000
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295 -2.8504 2.00000
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298 -2.7558 2.00000
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300 -2.6829 2.00000
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306 -2.4950 2.00000
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309 -2.3804 2.00000
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343 -0.7350 2.04272
344 -0.6584 2.07066
345 -0.5666 1.97749
346 -0.5439 1.90676
347 0.4919 -0.00000
348 0.5910 -0.00000
349 0.7852 -0.00000
350 0.8446 -0.00000
351 1.0210 -0.00000
352 1.1443 -0.00000
353 1.5991 -0.00000
354 1.6152 -0.00000
355 1.7667 -0.00000
356 1.7916 -0.00000
357 1.8462 -0.00000
358 1.9110 -0.00000
359 1.9260 -0.00000
360 2.1135 -0.00000
361 2.1740 -0.00000
362 2.6796 -0.00000
363 2.9187 -0.00000
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365 3.0247 -0.00000
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367 3.1635 -0.00000
368 3.1869 -0.00000
369 3.2217 -0.00000
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372 3.3528 -0.00000
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379 3.6844 -0.00000
380 3.7707 -0.00000
381 3.8106 -0.00000
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383 4.0697 -0.00000
384 4.1716 -0.00000
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391 4.7181 -0.00000
392 4.7495 -0.00000
393 4.7901 -0.00000
394 4.8179 -0.00000
395 4.8608 -0.00000
396 4.9330 0.00000
397 4.9537 0.00000
398 4.9825 0.00000
399 5.0027 0.00000
400 5.0286 0.00000
401 5.0423 0.00000
402 5.0878 0.00000
403 5.0958 0.00000
404 5.1286 0.00000
405 5.2144 0.00000
406 5.2423 0.00000
407 5.3682 0.00000
408 5.4128 0.00000
409 5.4659 0.00000
410 5.5318 0.00000
411 5.5997 0.00000
412 5.6631 0.00000
413 5.7014 0.00000
414 5.7951 0.00000
415 5.8663 0.00000
416 5.9395 0.00000
417 5.9816 0.00000
418 6.0702 0.00000
419 6.1448 0.00000
420 6.1683 0.00000
421 6.2118 0.00000
422 6.2716 0.00000
423 6.3161 0.00000
424 6.3510 0.00000
425 6.3549 0.00000
426 6.4257 0.00000
427 6.5055 0.00000
428 6.5564 0.00000
429 6.5900 0.00000
430 6.6647 0.00000
431 6.6919 0.00000
432 6.7078 0.00000
433 6.7233 0.00000
434 6.7757 0.00000
435 6.7898 0.00000
436 6.8396 0.00000
437 6.8737 0.00000
438 6.9063 0.00000
439 6.9297 0.00000
440 6.9864 0.00000
441 6.9982 0.00000
442 7.0205 0.00000
443 7.0714 0.00000
444 7.1192 0.00000
445 7.1357 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
9.115 -4.351 -0.451 -0.031 -0.313 -0.105 -0.003 -0.070
-4.351 2.229 0.285 0.052 0.240 0.067 0.003 0.045
-0.451 0.285 1.886 -0.199 0.246 0.204 -0.039 0.035
-0.031 0.052 -0.199 1.396 0.208 -0.039 0.118 0.027
-0.313 0.240 0.246 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
-0.003 0.003 -0.039 0.118 0.027 -0.006 0.011 0.003
-0.070 0.045 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 -3806.43084 133.47298 -2970.71003 -196.46635 2263.49635 1107.08139
Hartree 6008.81121 9675.93485 6531.29962 -319.65448 1157.50816 203.51712
E(xc) -2772.16259 -2773.83282 -2771.79584 0.99096 5.79644 4.85675
Local -10834.53939-18529.36697-12250.23979 542.99011 -3350.04848 -1231.98306
n-local -1259.58990 -1258.11265 -1257.47267 -8.21743 0.09044 -5.06453
augment 137.12161 139.36965 140.85865 -0.36102 2.27849 0.26717
Kinetic 11609.72043 11696.94676 11661.83765 -16.94258 -81.26040 -74.98745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2550778 -19.7738401 -20.4080256 2.3392279 -2.1389990 3.6873731
in kB -13.8622247 -12.8961849 -13.3097907 1.5256073 -1.3950212 2.4048463
external PRESSURE = -13.3560668 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.856E+01 0.431E+01 0.603E+02 -.533E-14 0.629E-12 -.103E-11 -.859E+01 -.436E+01 -.602E+02 -.720E-02 0.526E-02 -.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60405 6.02540 11.86665 0.004711 -0.000540 -0.000039
0.29831 6.72593 12.46579 -0.004618 -0.015051 0.006562
0.38321 8.00122 11.88944 0.001008 0.001842 -0.000194
12.77356 8.11672 10.85872 0.002753 0.002832 -0.004148
1.30609 8.94455 12.32629 -0.007474 -0.002217 -0.007592
2.11943 8.52867 13.37363 0.007441 0.012453 0.002540
2.04695 7.24520 0.46239 -0.001415 -0.003736 0.000118
1.14037 6.29238 0.01350 0.005867 -0.003691 0.007542
2.89864 7.21397 1.67903 0.009372 0.001617 0.019194
3.01334 9.35921 0.74447 0.007363 0.005816 0.006609
3.66062 9.11285 3.11098 -0.000651 0.012144 0.013507
4.59186 10.14010 3.25137 0.001449 0.002480 -0.002078
4.67495 10.85482 4.44787 -0.001745 0.001690 0.006744
3.82216 10.52413 5.49920 0.007585 0.013325 -0.000744
2.89664 9.48021 5.36775 0.006441 0.010645 -0.002851
2.81688 8.77690 4.17881 -0.006388 0.001638 0.003790
4.46494 12.33505 7.01675 0.012603 0.005679 0.001198
5.85316 12.44095 7.05166 0.010450 0.009834 0.001869
6.43518 0.03482 7.62351 -0.000176 -0.001321 0.004823
5.62700 1.04613 8.14790 -0.008432 0.001039 0.004710
4.23434 0.94519 8.06956 -0.008293 0.007011 0.006371
3.65932 13.35900 7.50245 -0.003124 0.018952 0.004260
7.18037 2.08043 9.84499 -0.003000 0.000821 0.001182
7.29761 3.45253 10.41586 0.005318 -0.003693 0.002886
6.33731 4.26422 9.80452 0.011776 0.011397 0.012208
5.65169 3.46413 8.76465 -0.005825 -0.004998 -0.004495
6.13519 5.59639 10.15763 -0.012382 -0.002826 -0.021085
7.00953 6.08394 11.12186 0.003574 0.006137 -0.011212
7.99049 5.28012 11.70822 -0.010097 -0.013995 -0.018309
8.15737 3.93399 11.39851 0.018859 0.002203 0.016988
8.84429 6.13802 12.56054 0.012587 0.000049 0.001931
7.20215 7.48000 11.60403 0.006657 -0.007669 -0.005790
9.26267 8.60192 12.54893 0.014631 -0.001685 0.000647
10.26728 8.54744 0.05173 0.006105 -0.001160 0.005092
11.25523 9.52357 0.08487 -0.005647 -0.008271 -0.000458
11.22368 10.58044 12.64992 -0.005699 -0.006931 -0.009661
10.18633 10.68208 11.72307 -0.001534 0.000774 -0.009926
9.20798 9.69355 11.66615 0.003779 0.000545 -0.005805
12.57965 12.02921 0.42560 0.000227 0.000346 -0.008568
0.44892 12.16409 0.79966 -0.004030 -0.005371 0.004665
0.76789 12.56480 2.10309 0.000063 -0.002145 0.004386
13.20857 12.86531 2.99580 -0.004091 -0.000352 0.001584
11.87457 12.84038 2.56606 -0.004314 -0.002203 -0.001818
11.55510 12.40952 1.29460 -0.000384 -0.006596 -0.001612
12.55879 12.38273 5.29141 0.003721 0.000909 0.000420
12.61226 13.09903 6.57178 -0.001743 -0.004480 -0.003270
0.19301 0.48373 6.50469 -0.005688 0.001073 -0.003851
0.67396 0.53611 5.07964 0.007846 0.003504 -0.012110
0.61050 1.17780 7.63755 0.007880 0.000911 -0.010568
13.31408 0.97251 8.78761 0.000554 0.003295 -0.001007
12.15302 0.20463 8.76600 -0.002095 -0.006173 -0.011333
11.78982 12.95744 7.67796 -0.004581 0.005592 -0.002708
11.45918 0.31026 10.06182 -0.001822 -0.001511 -0.001160
0.04676 1.50015 10.20029 -0.002041 -0.005533 -0.001178
11.92435 1.48233 12.21743 -0.005737 0.000241 0.003442
10.57455 1.49423 12.61640 -0.006272 0.004241 -0.000918
10.20953 1.94039 0.41492 -0.001325 0.002614 -0.002301
11.18106 2.40779 1.30165 -0.000924 -0.001200 0.001266
12.52645 2.37479 0.92672 -0.001013 -0.001092 -0.006519
12.89928 1.90371 13.14127 -0.002549 0.003109 -0.000149
9.78580 3.40289 3.06214 -0.004753 0.005223 0.003285
8.83890 4.05067 2.26157 -0.006867 0.006998 0.000181
7.77453 4.73615 2.85486 -0.007151 0.001219 -0.003828
7.64486 4.78039 4.24185 0.001913 0.007115 -0.002752
8.58735 4.11468 5.03904 -0.002952 -0.003064 -0.000758
9.64543 3.42569 4.45813 -0.003543 0.005679 0.004832
5.41115 5.40988 5.41119 0.013935 0.020626 0.002327
5.13607 6.55383 6.35803 -0.005155 -0.008906 -0.003060
6.24512 7.40828 6.34467 -0.006221 0.003604 0.011234
7.18876 6.91705 5.31545 -0.012119 -0.000431 0.009905
6.38962 8.49071 7.21043 0.014104 -0.000268 -0.017665
5.32095 8.70190 8.07062 0.000787 0.005859 -0.002046
4.16670 7.91733 8.03358 0.001184 -0.000856 -0.009344
4.04351 6.81049 7.18849 -0.010145 0.000839 0.006695
3.16426 8.54661 8.94291 -0.000570 0.007173 -0.000833
5.12362 9.80501 9.04317 -0.006748 0.005592 0.000863
3.06310 10.84434 10.01451 -0.015103 0.004985 -0.006113
1.69861 11.00218 9.74631 -0.016091 0.006983 -0.005272
1.02920 12.17372 10.09482 -0.002826 -0.007084 -0.010679
1.73191 13.25636 10.63206 0.005854 -0.007046 -0.004069
3.06180 13.05546 11.01979 0.008282 -0.007601 -0.007061
3.71999 11.85665 10.73767 -0.002839 0.004534 -0.005979
1.49229 3.66007 10.05382 -0.003364 -0.005530 -0.004795
0.09315 3.07756 10.20290 0.000562 -0.002633 0.002841
12.56718 3.60934 9.21507 -0.000877 0.005088 -0.006673
12.96334 4.33097 8.13990 -0.001818 0.004452 -0.005781
0.90291 4.55411 7.86391 -0.006436 -0.007069 -0.001646
1.85835 4.20741 8.75634 -0.005849 -0.004332 -0.004706
11.07734 5.90543 7.93007 0.001811 0.011267 -0.002200
10.87068 7.03429 7.01469 -0.000762 0.012853 -0.007630
11.51523 6.74966 5.80193 -0.001294 0.000187 0.006275
12.30188 5.50201 5.98925 0.000076 0.003116 -0.002173
11.38961 7.57863 4.68837 0.007264 -0.006216 -0.012323
10.63233 8.72759 4.90178 0.003877 -0.008085 0.009593
10.10997 9.05893 6.15387 0.007606 -0.004637 0.004754
10.18860 8.21932 7.25377 -0.009674 -0.006132 0.028013
9.33673 10.31157 6.03108 0.000091 -0.006936 -0.000296
10.10146 9.71603 3.92402 -0.008312 0.009030 0.000996
8.61873 11.75235 4.15002 -0.008969 0.000800 -0.004955
7.82201 11.64499 3.00508 -0.006302 -0.005085 -0.011828
7.02818 12.71693 2.59218 0.002828 -0.007187 -0.000550
7.03152 0.36709 3.33702 0.010155 -0.010060 0.012887
7.87267 0.48903 4.44858 0.013812 0.005212 0.016762
8.66515 12.96538 4.85074 0.003112 0.001176 0.004186
5.58285 1.73410 1.94464 0.010382 -0.002593 0.005807
4.39698 2.46705 2.05070 0.005882 -0.007438 -0.003872
3.75640 2.88135 0.88537 -0.000050 -0.001842 -0.000380
4.27930 2.56164 13.09943 0.003608 -0.004802 0.001897
5.46196 1.82700 13.01775 -0.003125 -0.005652 0.005488
6.13272 1.42036 0.69975 0.000961 -0.008909 0.008724
12.06269 6.91923 10.95208 -0.000718 0.002259 -0.000213
3.39731 8.53365 1.83776 -0.003796 0.006843 0.009589
6.18550 2.16273 8.83402 -0.002788 -0.008854 0.003209
8.40709 7.47595 12.35324 0.009401 -0.001456 -0.006219
13.38912 13.08079 4.39471 0.005379 0.005492 -0.002950
12.28217 1.06185 10.90203 0.004630 -0.000952 0.001165
6.72274 5.66226 4.90078 -0.013303 -0.015029 -0.000177
3.76553 9.71697 9.47771 -0.009538 0.007931 0.000655
12.04619 5.06994 7.33689 0.005304 0.003217 -0.000227
9.31353 10.63019 4.66886 -0.003670 -0.004748 -0.011092
3.78369 11.15914 6.71730 0.006225 0.005739 -0.007305
12.18138 4.90202 12.10978 0.012225 0.005786 -0.004788
12.52927 9.02355 10.07490 0.001407 -0.026507 0.018160
3.10118 6.28222 2.44274 -0.004389 0.018764 -0.000256
3.31875 10.53305 0.60476 -0.002971 -0.006137 0.000092
12.25295 11.52630 12.64289 -0.006817 -0.002614 0.007368
7.76400 1.06653 10.18679 0.003304 0.002019 0.009657
4.79606 3.83979 7.97471 0.009503 -0.006498 0.009747
9.76125 5.77955 13.28224 -0.013882 0.004670 -0.015540
6.48712 8.44864 11.39600 -0.002197 0.002475 -0.021119
10.93246 2.78539 2.61396 -0.003612 0.000809 -0.004403
11.95141 11.34782 5.05110 -0.000907 0.003157 0.002081
1.50084 1.27455 4.57612 -0.008835 -0.015675 0.006025
10.35280 13.37993 10.31553 0.004933 -0.006551 0.005765
2.25385 3.73467 11.02474 -0.002146 -0.016013 -0.013620
1.23433 1.01092 10.83453 0.003367 0.008639 -0.002906
4.71198 4.46142 5.12262 -0.010333 -0.003780 0.000850
8.18211 7.47597 4.87159 0.003732 0.005647 0.003178
2.02604 8.14627 9.15736 -0.000366 0.006387 -0.000115
5.93685 10.64422 9.38306 0.002533 0.004062 -0.004240
6.20396 1.44073 3.14693 0.005001 -0.005221 -0.007845
10.52291 5.69681 9.00786 -0.002153 0.005841 0.007418
13.05037 4.93671 5.21174 -0.005682 0.008099 -0.000426
8.78244 10.92937 6.93651 -0.009688 0.006038 0.016117
10.24270 9.73539 2.71625 0.000822 0.004296 0.010282
1.34643 9.95217 11.91923 0.004286 0.011775 -0.003617
1.04664 5.30520 0.46547 0.000557 -0.016838 0.013451
5.22727 10.41181 2.41136 0.004235 -0.000011 -0.004243
5.38182 11.67655 4.54124 0.017288 0.014219 -0.003174
2.21801 9.25958 6.19210 0.001354 0.011420 0.007995
2.07810 7.98449 4.06401 -0.013993 -0.007164 0.011503
6.49742 11.63530 6.70664 0.012581 0.004516 0.004210
7.51917 0.08873 7.70848 0.005041 0.006683 0.012393
3.60788 1.72663 8.49242 -0.009236 0.013578 0.008753
2.58121 13.21746 7.49609 0.010490 0.009750 0.003010
5.37289 6.21462 9.68619 0.000252 0.005957 -0.006431
8.93567 3.32662 11.86081 0.000099 -0.005637 0.001972
10.29238 7.73861 0.77347 -0.001467 -0.015322 0.001618
12.03143 9.47926 0.84752 -0.009472 -0.005685 0.004499
10.14160 11.53263 11.04577 -0.005068 0.004886 -0.011817
8.40457 9.78597 10.93620 0.004856 -0.012625 -0.010184
1.24673 11.90484 0.10390 0.002065 -0.008178 -0.002807
1.81017 12.59869 2.42167 0.003809 0.000225 -0.002506
11.07697 13.13289 3.24847 0.001216 0.003968 -0.000614
10.51553 12.33950 0.97755 0.001271 0.000691 0.001763
1.47283 1.84210 7.60521 0.004034 0.003647 -0.000902
10.92857 12.28795 7.70983 -0.005351 -0.005842 0.003049
9.80754 1.12077 11.94023 0.000763 -0.000044 -0.000197
9.16164 1.90136 0.71136 0.000321 -0.001102 -0.004997
13.28569 2.69466 1.64222 -0.001883 -0.000650 0.003095
0.48671 1.86575 12.88588 -0.002324 -0.000412 0.002150
8.96970 4.08769 1.18326 -0.010968 0.003438 0.000214
7.05858 5.27061 2.22890 -0.004614 0.009783 0.001924
8.49807 4.16052 6.12696 0.001439 0.002348 -0.002649
10.39337 2.91980 5.07046 0.002003 -0.002272 0.002147
7.26335 9.14184 7.21567 0.001324 0.008200 0.004936
3.14902 6.19169 7.17228 -0.007957 -0.001609 0.002137
1.12196 10.20124 9.29129 -0.011180 -0.009990 -0.006164
13.43021 12.19654 9.93431 0.003734 -0.004212 -0.008246
3.59208 0.31878 11.53517 0.005410 0.000406 -0.001803
4.75972 11.74009 11.03248 -0.010486 -0.004585 -0.008875
13.23053 3.37820 11.21213 -0.000188 -0.004401 -0.004771
11.51050 3.44444 9.42141 -0.004208 -0.003790 -0.001294
1.17744 5.03395 6.92436 -0.001153 0.004384 -0.008625
2.91044 4.42484 8.57883 0.013123 -0.003775 -0.011240
11.82395 7.32828 3.71961 -0.006981 0.005375 0.003046
9.73889 8.46398 8.21671 -0.001046 0.002048 -0.005094
7.79765 10.70842 2.44945 0.001020 -0.020988 -0.003423
6.37320 12.60210 1.72933 0.011498 -0.009454 0.005401
7.85987 1.42628 5.00140 0.011487 0.000639 0.008252
9.29532 13.06341 5.73257 -0.000028 -0.008962 0.003318
4.00789 2.71645 3.03874 0.008503 -0.001896 0.011810
2.83799 3.46537 0.96201 0.000944 0.009086 0.012614
5.88009 1.55000 12.04990 -0.000444 -0.001232 -0.003913
7.06856 0.86893 0.62236 0.005525 -0.009727 -0.005761
11.27865 6.66670 10.34216 -0.002879 -0.007084 -0.002340
3.76075 2.88866 12.19987 -0.003264 -0.003210 0.011147
-----------------------------------------------------------------------------------
total drift: -0.032262 -0.043953 0.038989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6258208735 eV
energy without entropy= -1428.6745102586 energy(sigma->0) = -1428.64205067
d Force = 0.7585043E-03[ 0.389E-03, 0.113E-02] d Energy = 0.7774976E-03-0.190E-04
d Force = 0.1197792E+00[ 0.118E+00, 0.121E+00] d Ewald = 0.1197787E+00 0.575E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000777 1 .order -0.000759 -0.001128 -0.000389
(g-gl).g = 0.294E-02 g.g = 0.311E-02 gl.gl = 0.631E-02
g(Force) = 0.311E-02 g(Stress)= 0.000E+00 ortho = 0.502E-03
gamma = 0.46545
trial = 0.33800
opt step = 0.51548 (harmonic = 0.51548) maximal distance =0.00155975
next E = -1428.625904 (d E = -0.00086)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.6625142E-04 (-0.3207711E-02)
number of electron 692.0000082 magnetization
augmentation part 29.4969571 magnetization
free energy = -0.142862588929E+04 energy without entropy= -0.142867465256E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.6177893E-04 (-0.7820641E-04)
number of electron 692.0000082 magnetization
augmentation part 29.4969759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
0.9514
free energy = -0.142862595107E+04 energy without entropy= -0.142867478432E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.4533853E-05 (-0.2020178E-05)
number of electron 692.0000082 magnetization
augmentation part 29.4969759 magnetization
free energy = -0.142862594654E+04 energy without entropy= -0.142867479140E+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 -55.2393 3 -55.2582 4 -57.1755 5 -55.1019
6 -55.3063 7 -55.3234 8 -55.2057 9 -57.2482 10 -57.2657
11 -55.3609 12 -54.4421 13 -54.3228 14 -55.8784 15 -54.3817
16 -54.4932 17 -55.6964 18 -54.2731 19 -54.3764 20 -55.4272
21 -54.4256 22 -54.2646 23 -57.4386 24 -55.5487 25 -55.5466
26 -57.4843 27 -55.4460 28 -55.5533 29 -55.5207 30 -55.3679
31 -57.4160 32 -57.4623 33 -55.3402 34 -54.1371 35 -54.0873
36 -55.4450 37 -53.8994 38 -54.1610 39 -55.5896 40 -54.1563
41 -54.3222 42 -55.2694 43 -54.2820 44 -54.1413 45 -57.3175
46 -55.3467 47 -55.4271 48 -57.3118 49 -55.2958 50 -55.4967
51 -55.2695 52 -55.2140 53 -56.9586 54 -57.5140 55 -55.3914
56 -54.2223 57 -54.3097 58 -55.7185 59 -54.1966 60 -54.2924
61 -55.9940 62 -54.3995 63 -54.5751 64 -55.4215 65 -54.6803
66 -54.5226 67 -57.2360 68 -55.4103 69 -55.4094 70 -57.2971
71 -55.2493 72 -55.3544 73 -55.4035 74 -55.3319 75 -57.3453
76 -57.1901 77 -55.3347 78 -54.1913 79 -54.2448 80 -55.7721
81 -54.1566 82 -54.2123 83 -56.4682 84 -55.0558 85 -55.0491
86 -56.0634 87 -55.1960 88 -54.6349 89 -57.8821 90 -55.6146
91 -55.6213 92 -57.7329 93 -55.4283 94 -55.4577 95 -55.4374
96 -55.4139 97 -57.3604 98 -57.3105 99 -55.4706 100 -54.5591
101 -54.4481 102 -55.8771 103 -54.3288 104 -54.5395 105 -55.4774
106 -53.8072 107 -53.8650 108 -53.6672 109 -53.9936 110 -54.0592
111 -70.2807 112 -70.6216 113 -70.9169 114 -70.8803 115 -70.6971
116 -70.5788 117 -70.6045 118 -70.7074 119 -71.1973 120 -70.8057
121 -77.2649 122 -75.8471 123 -75.8182 124 -75.9483 125 -76.0027
126 -76.8692 127 -76.1079 128 -76.2003 129 -76.1513 130 -76.1624
131 -77.3130 132 -76.0937 133 -75.9465 134 -75.5394 135 -75.7722
136 -77.1947 137 -75.8686 138 -76.0285 139 -76.0284 140 -75.8946
141 -77.1391 142 -76.6971 143 -76.4523 144 -76.0709 145 -75.9974
146 -37.9649 147 -38.1150 148 -37.6275 149 -37.6407 150 -37.7605
151 -37.7723 152 -37.4869 153 -37.5161 154 -37.7572 155 -37.6556
156 -38.4101 157 -38.2191 158 -37.2926 159 -37.4205 160 -36.9701
161 -37.2865 162 -37.3449 163 -37.4328 164 -37.5861 165 -37.4496
166 -38.2969 167 -38.1282 168 -37.2564 169 -37.7281 170 -37.4222
171 -37.4480 172 -37.6298 173 -37.7300 174 -38.0377 175 -37.8736
176 -38.1841 177 -38.2744 178 -37.2847 179 -37.6862 180 -37.3846
181 -37.2129 182 -37.8834 183 -38.1202 184 -38.1949 185 -37.7586
186 -38.3303 187 -38.3638 188 -37.7125 189 -37.7539 190 -37.6076
191 -37.8230 192 -36.9038 193 -37.0558 194 -37.3507 195 -37.5885
196 -39.8632 197 -36.8293
E-fermi : -0.4077 XC(G=0): -7.3491 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9875 2.00000
2 -22.6472 2.00000
3 -22.6415 2.00000
4 -22.6238 2.00000
5 -22.6231 2.00000
6 -22.5735 2.00000
7 -22.5507 2.00000
8 -22.5330 2.00000
9 -22.4674 2.00000
10 -22.4413 2.00000
11 -22.4060 2.00000
12 -22.3927 2.00000
13 -22.3564 2.00000
14 -22.2812 2.00000
15 -22.2218 2.00000
16 -22.1086 2.00000
17 -22.0884 2.00000
18 -21.9847 2.00000
19 -21.9286 2.00000
20 -21.8921 2.00000
21 -21.8912 2.00000
22 -21.8769 2.00000
23 -21.7982 2.00000
24 -21.7361 2.00000
25 -21.5049 2.00000
26 -20.2654 2.00000
27 -19.9366 2.00000
28 -19.8758 2.00000
29 -19.8632 2.00000
30 -19.7724 2.00000
31 -19.7348 2.00000
32 -19.7267 2.00000
33 -19.6924 2.00000
34 -19.6465 2.00000
35 -19.3861 2.00000
36 -18.1561 2.00000
37 -18.0937 2.00000
38 -17.9763 2.00000
39 -17.9310 2.00000
40 -17.7518 2.00000
41 -17.2785 2.00000
42 -17.1314 2.00000
43 -17.1126 2.00000
44 -16.9758 2.00000
45 -16.9033 2.00000
46 -16.8452 2.00000
47 -16.7658 2.00000
48 -16.6908 2.00000
49 -16.5916 2.00000
50 -16.4059 2.00000
51 -16.0205 2.00000
52 -15.9546 2.00000
53 -15.8613 2.00000
54 -15.7563 2.00000
55 -15.6236 2.00000
56 -15.3642 2.00000
57 -15.2634 2.00000
58 -15.2409 2.00000
59 -15.0669 2.00000
60 -15.0065 2.00000
61 -14.9889 2.00000
62 -14.7824 2.00000
63 -14.7511 2.00000
64 -14.7227 2.00000
65 -14.4245 2.00000
66 -14.3311 2.00000
67 -14.2905 2.00000
68 -14.2152 2.00000
69 -14.1971 2.00000
70 -14.1756 2.00000
71 -14.0820 2.00000
72 -14.0339 2.00000
73 -13.9904 2.00000
74 -13.9689 2.00000
75 -13.9256 2.00000
76 -13.8667 2.00000
77 -13.7189 2.00000
78 -13.6492 2.00000
79 -13.4970 2.00000
80 -13.3916 2.00000
81 -13.0457 2.00000
82 -12.9227 2.00000
83 -12.8759 2.00000
84 -12.7757 2.00000
85 -12.6661 2.00000
86 -12.5668 2.00000
87 -12.5481 2.00000
88 -12.5133 2.00000
89 -12.4537 2.00000
90 -12.2931 2.00000
91 -12.1702 2.00000
92 -11.9961 2.00000
93 -11.9549 2.00000
94 -11.7433 2.00000
95 -11.6974 2.00000
96 -11.6216 2.00000
97 -11.4608 2.00000
98 -11.4506 2.00000
99 -11.3249 2.00000
100 -11.2001 2.00000
101 -11.1675 2.00000
102 -11.0734 2.00000
103 -11.0420 2.00000
104 -10.9924 2.00000
105 -10.9733 2.00000
106 -10.8988 2.00000
107 -10.8358 2.00000
108 -10.6922 2.00000
109 -10.6488 2.00000
110 -10.5746 2.00000
111 -10.5477 2.00000
112 -10.5322 2.00000
113 -10.4228 2.00000
114 -10.3783 2.00000
115 -10.3360 2.00000
116 -10.2679 2.00000
117 -10.2670 2.00000
118 -10.2026 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 -3806.64130 133.91269 -2971.00090 -196.11690 2263.02214 1106.97243
Hartree 6008.91760 9676.31211 6530.79537 -319.47997 1157.14736 203.39691
E(xc) -2772.15538 -2773.82555 -2771.78616 0.99150 5.79512 4.85698
Local -10834.48486-18530.22759-12249.39004 542.50661 -3349.21805 -1231.75158
n-local -1259.56865 -1258.10124 -1257.46372 -8.21520 0.07614 -5.06422
augment 137.12141 139.37373 140.85725 -0.36208 2.27955 0.26746
Kinetic 11609.61759 11697.02392 11661.67593 -16.98422 -81.14765 -75.00929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3791960 -19.7175520 -20.4978718 2.3397369 -2.0453951 3.6686742
in kB -13.9431726 -12.8594747 -13.3683870 1.5259393 -1.3339743 2.3926512
external PRESSURE = -13.3903448 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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0.483E+02 0.330E+02 -.623E+01 -.530E+02 -.366E+02 0.646E+01 0.468E+01 0.363E+01 -.231E+00 -.234E-03 0.292E-03 -.402E-04
0.655E+02 0.178E+02 0.126E+02 -.697E+02 -.200E+02 -.164E+02 0.417E+01 0.217E+01 0.375E+01 0.164E-03 -.114E-04 0.854E-04
0.653E+02 0.123E+02 -.871E+01 -.708E+02 -.125E+02 0.103E+02 0.556E+01 0.235E+00 -.156E+01 0.116E-03 -.869E-04 0.345E-03
-.622E+02 -.322E+02 -.493E+02 0.662E+02 0.339E+02 0.532E+02 -.403E+01 -.168E+01 -.383E+01 -.108E-03 -.108E-03 0.950E-04
-.709E+02 -.836E+01 -.314E+02 0.767E+02 0.812E+01 0.300E+02 -.576E+01 0.235E+00 0.134E+01 -.292E-03 0.296E-03 0.299E-03
0.113E+02 -.715E+01 0.424E+02 -.106E+02 0.746E+01 -.483E+02 -.760E+00 -.299E+00 0.588E+01 0.197E-03 -.320E-03 0.116E-03
0.483E+02 -.337E+02 0.471E+02 -.522E+02 0.365E+02 -.504E+02 0.383E+01 -.282E+01 0.333E+01 0.611E-04 -.539E-03 -.109E-03
-.166E+01 0.148E+02 -.593E+02 0.120E+01 -.146E+02 0.649E+02 0.465E+00 -.219E+00 -.568E+01 0.162E-03 -.497E-03 -.118E-03
-.374E+02 0.289E+02 -.384E+02 0.414E+02 -.316E+02 0.416E+02 -.398E+01 0.268E+01 -.319E+01 0.138E-04 -.350E-03 -.154E-03
-.402E+02 -.254E+02 -.933E+01 0.449E+02 0.290E+02 0.940E+01 -.473E+01 -.360E+01 -.724E-01 0.551E-03 0.107E-03 -.137E-04
0.555E+02 0.321E+02 0.179E+02 -.604E+02 -.355E+02 -.180E+02 0.485E+01 0.338E+01 0.938E-01 -.133E-03 -.948E-03 0.178E-04
0.415E+02 0.310E+02 0.384E+02 -.448E+02 -.355E+02 -.408E+02 0.324E+01 0.445E+01 0.242E+01 -.324E-03 -.424E-03 -.293E-04
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.588E+01 0.347E-01 0.831E+00 -.932E-03 0.315E-03 0.221E-03
-.456E+02 -.331E+02 -.477E+02 0.485E+02 0.374E+02 0.505E+02 -.282E+01 -.426E+01 -.279E+01 0.258E-03 0.715E-03 0.539E-03
-.680E+02 -.693E+01 -.522E+02 0.738E+02 0.627E+01 0.538E+02 -.574E+01 0.653E+00 -.156E+01 0.491E-03 0.349E-03 0.314E-03
0.680E+01 -.261E+02 -.577E+02 -.852E+01 0.277E+02 0.629E+02 0.171E+01 -.166E+01 -.517E+01 -.308E-05 0.435E-03 0.237E-04
0.732E+02 0.116E+02 -.109E+00 -.789E+02 -.124E+02 0.125E+01 0.573E+01 0.793E+00 -.114E+01 -.431E-04 0.140E-03 0.155E-03
-.339E+02 -.270E+02 0.652E+02 0.355E+02 0.295E+02 -.704E+02 -.153E+01 -.250E+01 0.514E+01 -.742E-04 -.351E-03 0.123E-03
-.414E+02 -.188E+02 0.139E+02 0.472E+02 0.199E+02 -.149E+02 -.577E+01 -.112E+01 0.979E+00 0.812E-04 0.905E-04 0.235E-03
-.407E+02 0.217E+02 0.634E+02 0.430E+02 -.230E+02 -.686E+02 -.233E+01 0.136E+01 0.524E+01 -.182E-03 -.346E-04 0.118E-03
0.241E+02 -.180E+02 -.569E+02 -.265E+02 0.194E+02 0.621E+02 0.240E+01 -.137E+01 -.522E+01 0.196E-03 -.222E-04 0.365E-04
0.228E+02 0.497E+02 0.550E+02 -.229E+02 -.547E+02 -.580E+02 0.697E-01 0.503E+01 0.302E+01 0.560E-03 0.410E-03 -.819E-05
0.381E+02 0.214E+02 0.615E+02 -.416E+02 -.220E+02 -.661E+02 0.352E+01 0.626E+00 0.463E+01 0.365E-03 0.459E-03 0.190E-03
-.313E+00 -.466E+02 -.370E+02 0.221E+00 0.517E+02 0.400E+02 0.103E+00 -.507E+01 -.294E+01 -.484E-03 0.285E-03 -.380E-03
-.275E+02 -.339E+02 -.468E+02 0.308E+02 0.344E+02 0.516E+02 -.333E+01 -.513E+00 -.477E+01 -.179E-03 0.381E-03 -.221E-03
0.379E+02 -.163E+02 -.448E+02 -.400E+02 0.176E+02 0.501E+02 0.210E+01 -.137E+01 -.534E+01 0.149E-03 0.150E-03 0.652E-05
0.441E+02 -.297E+02 -.180E+02 -.490E+02 0.329E+02 0.184E+02 0.483E+01 -.310E+01 -.425E+00 -.219E-04 -.138E-03 -.232E-03
-.144E+02 0.260E+02 0.249E+02 0.166E+02 -.275E+02 -.300E+02 -.221E+01 0.151E+01 0.508E+01 0.971E-04 0.370E-03 0.184E-03
-.398E+02 0.359E+02 0.208E+02 0.448E+02 -.388E+02 -.212E+02 -.494E+01 0.293E+01 0.471E+00 0.944E-04 0.261E-03 0.587E-03
0.560E+02 0.261E+01 0.317E+02 -.616E+02 -.446E+01 -.360E+02 0.559E+01 0.184E+01 0.432E+01 -.700E-04 -.202E-03 -.465E-04
0.964E+01 -.182E+02 0.177E+02 -.125E+02 0.201E+02 -.225E+02 0.290E+01 -.183E+01 0.485E+01 0.266E-03 0.426E-03 0.251E-03
-----------------------------------------------------------------------------------------------
0.857E+01 0.435E+01 0.603E+02 0.938E-12 0.323E-12 -.124E-11 -.857E+01 -.440E+01 -.603E+02 -.217E-01 0.870E-02 0.754E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60399 6.02537 11.86653 0.006365 -0.015154 0.008919
0.29815 6.72585 12.46576 0.002383 -0.015525 0.013563
0.38305 8.00113 11.88938 0.010631 0.008840 0.005656
12.77344 8.11660 10.85869 0.004370 0.018011 -0.012047
1.30621 8.94464 12.32631 -0.013910 -0.012175 -0.009413
2.11960 8.52879 13.37371 0.004028 0.009437 -0.000241
2.04715 7.24526 0.46256 -0.008429 -0.011743 -0.003096
1.14042 6.29223 0.01364 0.007031 0.007008 0.004322
2.89872 7.21397 1.67932 0.010650 -0.001755 0.025775
3.01335 9.35927 0.74449 0.012015 0.019149 0.008543
3.66063 9.11301 3.11105 -0.003684 0.009143 0.015736
4.59191 10.14009 3.25122 0.000799 0.006522 0.006872
4.67515 10.85497 4.44766 -0.013037 -0.004117 0.018339
3.82215 10.52443 5.49943 0.011463 0.007563 -0.021389
2.89657 9.48031 5.36785 0.010578 0.015674 -0.002423
2.81686 8.77697 4.17886 -0.003080 0.009226 0.010069
4.46508 12.33549 7.01685 0.010652 -0.011075 -0.006020
5.85321 12.44108 7.05170 0.012022 0.018695 0.006665
6.43527 0.03499 7.62372 0.003983 -0.006357 0.002982
5.62707 1.04616 8.14805 -0.016962 0.004951 0.005867
4.23419 0.94525 8.06962 0.000861 0.011777 0.008993
3.65941 13.35918 7.50246 -0.011585 0.020608 0.005637
7.18040 2.08057 9.84518 -0.001505 -0.002671 0.001304
7.29766 3.45261 10.41595 -0.000765 -0.006596 -0.003139
6.33725 4.26413 9.80441 0.015058 0.022020 0.019512
5.65156 3.46430 8.76465 -0.004059 -0.013767 -0.005689
6.13526 5.59647 10.15758 -0.017251 -0.010849 -0.030666
7.00963 6.08390 11.12153 0.010866 0.007602 -0.003903
7.99064 5.28013 11.70817 -0.013586 -0.019531 -0.023714
8.15739 3.93393 11.39851 0.023261 0.007664 0.022687
8.84444 6.13786 12.56036 0.018800 0.004841 0.008260
7.20229 7.47983 11.60363 0.002431 -0.002429 -0.007847
9.26275 8.60175 12.54866 0.020511 -0.003093 0.006821
10.26744 8.54731 0.05175 -0.000932 -0.000609 -0.001778
11.25520 9.52359 0.08489 -0.006953 -0.013819 0.001651
11.22365 10.58029 12.64992 -0.009619 -0.004016 -0.013356
10.18629 10.68200 11.72301 -0.001130 -0.004859 -0.006794
9.20801 9.69336 11.66596 0.001708 0.001836 -0.008973
12.57963 12.02910 0.42557 0.002002 -0.001166 -0.006351
0.44896 12.16391 0.79971 -0.008496 -0.004713 0.004616
0.76785 12.56477 2.10316 0.002810 -0.003721 0.000808
13.20853 12.86532 2.99577 -0.003897 -0.000529 0.004440
11.87456 12.84038 2.56601 -0.004511 -0.001730 0.000876
11.55513 12.40942 1.29463 -0.003533 -0.006422 -0.004441
12.55880 12.38279 5.29143 -0.003373 -0.011280 -0.003570
12.61225 13.09899 6.57172 -0.002574 -0.003133 -0.001442
0.19299 0.48373 6.50457 -0.003458 0.002928 -0.001550
0.67406 0.53613 5.07962 0.011798 0.007223 -0.017532
0.61053 1.17780 7.63739 0.008028 0.002017 -0.007265
13.31408 0.97248 8.78757 -0.001487 0.005427 -0.001555
12.15290 0.20471 8.76609 -0.000062 -0.008994 -0.021046
11.78975 12.95743 7.67784 -0.000443 0.011639 0.004760
11.45918 0.31026 10.06184 -0.003998 -0.001875 0.003435
0.04657 1.50049 10.20018 0.006299 -0.020677 0.000399
11.92429 1.48240 12.21741 -0.004685 -0.000204 0.001668
10.57452 1.49425 12.61635 -0.007440 0.004768 0.000201
10.20950 1.94042 0.41488 -0.004078 0.002373 -0.002149
11.18096 2.40782 1.30166 0.001924 -0.001476 -0.001047
12.52642 2.37479 0.92668 -0.004057 -0.000977 -0.006426
12.89922 1.90371 13.14120 -0.000809 0.004318 0.002762
9.78569 3.40295 3.06209 -0.003315 0.004598 0.006469
8.83884 4.05074 2.26161 -0.009733 0.008892 -0.004625
7.77446 4.73630 2.85494 -0.007287 0.001085 -0.006842
7.64480 4.78051 4.24193 0.001992 0.009202 -0.004580
8.58725 4.11481 5.03902 0.000689 -0.005946 0.002997
9.64534 3.42578 4.45815 -0.003922 0.005685 0.002414
5.41095 5.40980 5.41133 0.033931 0.045880 0.008367
5.13606 6.55381 6.35815 -0.003175 -0.008632 -0.004535
6.24514 7.40827 6.34472 -0.006890 0.007398 0.014692
7.18895 6.91714 5.31546 -0.028776 -0.008421 0.017645
6.38956 8.49086 7.21053 0.017393 -0.007621 -0.026517
5.32092 8.70202 8.07054 -0.005029 0.005987 0.000709
4.16656 7.91748 8.03358 0.001400 -0.006417 -0.014363
4.04347 6.81046 7.18848 -0.012205 0.006968 0.012527
3.16399 8.54669 8.94287 0.007792 0.009751 -0.002252
5.12365 9.80511 9.04302 -0.011883 0.000339 -0.001405
3.06300 10.84437 10.01434 -0.019510 0.001566 -0.009083
1.69835 11.00216 9.74615 -0.008153 0.008434 -0.003279
1.02909 12.17380 10.09467 -0.004487 -0.012668 -0.013640
1.73187 13.25624 10.63182 0.010642 -0.000475 -0.000585
3.06183 13.05538 11.01958 0.004445 -0.011839 -0.009733
3.71994 11.85658 10.73749 0.001539 0.004889 -0.004507
1.49231 3.66000 10.05358 -0.005128 -0.013199 0.000849
0.09309 3.07718 10.20274 0.003021 0.007258 -0.001739
12.56714 3.60929 9.21492 -0.002855 0.002478 -0.004195
12.96327 4.33099 8.13981 0.000861 0.004859 -0.003959
0.90292 4.55405 7.86388 -0.007975 -0.007076 -0.003742
1.85839 4.20723 8.75622 -0.011186 -0.002792 -0.007262
11.07727 5.90578 7.93014 0.006751 0.004563 -0.001600
10.87057 7.03445 7.01482 0.004857 0.010105 -0.014946
11.51522 6.74981 5.80191 -0.004242 -0.000805 0.015945
12.30182 5.50232 5.98925 0.002846 -0.001978 -0.002327
11.38957 7.57863 4.68848 0.008489 -0.002664 -0.024220
10.63229 8.72761 4.90174 0.003306 -0.010288 0.018998
10.10994 9.05882 6.15408 0.008433 0.000408 -0.009241
10.18852 8.21928 7.25383 -0.012535 -0.003738 0.034914
9.33673 10.31147 6.03124 0.001696 -0.009668 -0.000422
10.10153 9.71598 3.92400 -0.010944 0.011624 0.004494
8.61877 11.75227 4.15011 -0.013376 -0.000354 -0.009119
7.82188 11.64491 3.00497 0.001251 -0.005956 -0.003056
7.02820 12.71701 2.59221 0.006036 -0.018515 -0.002850
7.03175 0.36676 3.33715 0.004436 0.005891 0.014726
7.87291 0.48886 4.44871 0.011392 0.002980 0.013214
8.66524 12.96531 4.85092 0.006404 -0.004286 0.004909
5.58292 1.73393 1.94484 0.009250 -0.002835 -0.003869
4.39695 2.46697 2.05084 0.011693 -0.010404 -0.008284
3.75646 2.88134 0.88542 0.003106 -0.004235 0.002716
4.27931 2.56158 13.09945 0.004380 -0.005707 0.006201
5.46195 1.82690 13.01771 -0.002852 -0.006329 0.008803
6.13275 1.42011 0.69969 -0.003126 -0.005937 0.013710
12.06272 6.91920 10.95215 -0.002104 0.001417 -0.000710
3.39723 8.53381 1.83806 -0.006435 0.004484 0.000879
6.18544 2.16284 8.83414 -0.000231 -0.011533 0.005484
8.40729 7.47579 12.35279 0.009400 -0.000336 -0.006605
13.38905 13.08078 4.39473 0.007527 0.007432 -0.005452
12.28222 1.06189 10.90208 0.002855 -0.001527 -0.002103
6.72290 5.66240 4.90097 -0.019857 -0.021102 -0.001331
3.76546 9.71699 9.47744 -0.011482 0.013747 0.004663
12.04625 5.07019 7.33701 0.003213 0.007301 -0.004162
9.31354 10.63010 4.66910 -0.004335 -0.003665 -0.017968
3.78364 11.15931 6.71718 0.009645 0.017181 0.002388
12.18166 4.90170 12.10984 0.015067 0.017405 -0.009784
12.52919 9.02363 10.07471 0.002789 -0.038977 0.027202
3.10129 6.28222 2.44328 -0.006804 0.028519 -0.006921
3.31871 10.53333 0.60457 -0.005821 -0.019529 0.002382
12.25281 11.52606 12.64294 -0.003010 0.000606 0.006908
7.76423 1.06680 10.18726 -0.000284 0.005235 0.007428
4.79593 3.83962 7.97457 0.009850 -0.004895 0.011072
9.76146 5.77979 13.28239 -0.020865 0.005058 -0.021853
6.48697 8.44835 11.39548 0.002591 -0.001039 -0.020761
10.93237 2.78545 2.61388 -0.004202 0.001435 -0.002875
11.95130 11.34773 5.05114 0.004661 0.012501 0.004215
1.50105 1.27456 4.57594 -0.015525 -0.022805 0.010476
10.35286 13.37980 10.31578 0.008210 -0.006050 0.004957
2.25384 3.73428 11.02455 -0.000893 -0.016067 -0.014127
1.23463 1.01083 10.83443 -0.005122 0.015158 -0.006057
4.71184 4.46177 5.12282 -0.023658 -0.023847 -0.006204
8.18211 7.47589 4.87159 0.016108 0.013435 -0.001377
2.02579 8.14655 9.15756 -0.002421 0.005438 -0.000427
5.93697 10.64416 9.38285 0.004543 0.008215 -0.002353
6.20405 1.44060 3.14697 0.009313 -0.010112 -0.004495
10.52288 5.69705 9.00790 -0.003421 0.007272 0.009315
13.05014 4.93701 5.21153 -0.006940 0.009162 0.000952
8.78248 10.92911 6.93676 -0.011478 0.008037 0.018011
10.24274 9.73549 2.71623 0.000702 0.004440 0.011330
1.34634 9.95214 11.91911 0.005338 0.014078 -0.003846
1.04681 5.30516 0.46574 -0.000086 -0.018411 0.013703
5.22725 10.41174 2.41135 0.006807 0.000564 -0.008754
5.38199 11.67657 4.54111 0.019637 0.016620 -0.003666
2.21802 9.25983 6.19237 0.001684 0.010864 0.006176
2.07809 7.98470 4.06438 -0.016741 -0.010907 0.009132
6.49766 11.63571 6.70688 0.013808 -0.000393 0.001898
7.51937 0.08882 7.70871 0.001366 0.006945 0.012497
3.60761 1.72663 8.49243 -0.008123 0.013354 0.008888
2.58124 13.21766 7.49618 0.012769 0.009088 0.002293
5.37280 6.21444 9.68585 0.002844 0.006347 -0.003919
8.93583 3.32684 11.86111 -0.002256 -0.006469 -0.000233
10.29249 7.73847 0.77350 -0.001329 -0.014879 0.001235
12.03128 9.47919 0.84759 -0.008037 -0.004762 0.005177
10.14143 11.53236 11.04572 -0.004211 0.008979 -0.014124
8.40447 9.78570 10.93588 0.009259 -0.012855 -0.006684
1.24670 11.90471 0.10392 0.003342 -0.008688 -0.002990
1.81021 12.59869 2.42158 0.002591 0.000239 -0.001674
11.07698 13.13295 3.24846 0.001614 0.003605 -0.001410
10.51549 12.33953 0.97757 0.003189 0.000355 0.002220
1.47296 1.84217 7.60506 0.000876 0.001298 -0.000896
10.92861 12.28800 7.70999 -0.008423 -0.008656 0.001681
9.80749 1.12075 11.94025 0.000801 0.000039 -0.000512
9.16155 1.90135 0.71129 0.002046 -0.000992 -0.005410
13.28563 2.69461 1.64220 -0.001384 -0.000468 0.003351
0.48669 1.86572 12.88590 -0.003336 -0.000600 0.001702
8.96950 4.08773 1.18316 -0.011127 0.003332 0.004493
7.05850 5.27075 2.22883 -0.002928 0.008730 0.004131
8.49807 4.16055 6.12701 0.001110 0.002753 -0.004708
10.39325 2.91986 5.07046 0.002280 -0.002338 0.002532
7.26344 9.14175 7.21549 0.000663 0.009528 0.006486
3.14879 6.19187 7.17252 -0.006153 -0.002007 0.000926
1.12166 10.20124 9.29127 -0.011633 -0.010804 -0.006811
13.43014 12.19647 9.93409 0.002791 -0.002914 -0.007819
3.59219 0.31842 11.53501 0.006369 0.004559 -0.000060
4.75978 11.74003 11.03242 -0.014789 -0.004725 -0.010527
13.23058 3.37791 11.21187 -0.001132 -0.002329 -0.001852
11.51045 3.44439 9.42140 -0.003522 -0.003296 -0.002096
1.17736 5.03395 6.92430 -0.000863 0.003865 -0.007839
2.91029 4.42469 8.57870 0.018824 -0.002959 -0.012113
11.82382 7.32843 3.71942 -0.008469 0.005432 0.009045
9.73886 8.46389 8.21687 -0.000718 0.002055 -0.006803
7.79751 10.70829 2.44933 0.000891 -0.019242 -0.002541
6.37337 12.60194 1.72937 0.009105 -0.007458 0.003960
7.86020 1.42591 5.00143 0.010686 0.007373 0.011327
9.29544 13.06324 5.73282 -0.001425 -0.009027 0.001341
4.00814 2.71637 3.03889 0.006121 -0.000762 0.013976
2.83825 3.46542 0.96225 -0.002408 0.010954 0.011826
5.88002 1.55003 12.04986 0.000239 -0.002046 -0.005197
7.06863 0.86879 0.62224 0.005633 -0.010145 -0.005848
11.27891 6.66670 10.34230 -0.009960 -0.009075 -0.007524
3.76070 2.88855 12.20003 -0.004604 -0.002024 0.007964
-----------------------------------------------------------------------------------
total drift: -0.028672 -0.040392 0.032014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6259465378 eV
energy without entropy= -1428.6747914035 energy(sigma->0) = -1428.64222816
d Force = 0.1187346E-03[ 0.334E-04, 0.204E-03] d Energy = 0.1256643E-03-0.693E-05
d Force = 0.6162136E-01[ 0.612E-01, 0.621E-01] d Ewald = 0.6162147E-01-0.104E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4330914E-03 (-0.1157363E-01)
number of electron 692.0000081 magnetization
augmentation part 29.4969765 magnetization
free energy = -0.142862638416E+04 energy without entropy= -0.142867536456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2102789E-03 (-0.2604941E-03)
number of electron 692.0000081 magnetization
augmentation part 29.4969492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
0.9523
free energy = -0.142862659444E+04 energy without entropy= -0.142867559857E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1375447E-04 (-0.7612535E-05)
number of electron 692.0000081 magnetization
augmentation part 29.4968360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
0.9958 1.8901
free energy = -0.142862658069E+04 energy without entropy= -0.142867561514E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.2602566E-05 (-0.2534540E-05)
number of electron 692.0000081 magnetization
augmentation part 29.4968360 magnetization
free energy = -0.142862657808E+04 energy without entropy= -0.142867565951E+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 -55.2389 3 -55.2574 4 -57.1753 5 -55.1015
6 -55.3058 7 -55.3230 8 -55.2055 9 -57.2481 10 -57.2650
11 -55.3586 12 -54.4405 13 -54.3215 14 -55.8770 15 -54.3806
16 -54.4920 17 -55.6959 18 -54.2724 19 -54.3761 20 -55.4267
21 -54.4248 22 -54.2637 23 -57.4380 24 -55.5484 25 -55.5459
26 -57.4843 27 -55.4454 28 -55.5530 29 -55.5198 30 -55.3671
31 -57.4166 32 -57.4618 33 -55.3406 34 -54.1376 35 -54.0877
36 -55.4461 37 -53.8999 38 -54.1615 39 -55.5906 40 -54.1570
41 -54.3226 42 -55.2697 43 -54.2822 44 -54.1417 45 -57.3176
46 -55.3468 47 -55.4270 48 -57.3123 49 -55.2961 50 -55.4972
51 -55.2697 52 -55.2141 53 -56.9592 54 -57.5129 55 -55.3915
56 -54.2222 57 -54.3097 58 -55.7192 59 -54.1969 60 -54.2925
61 -55.9952 62 -54.4006 63 -54.5760 64 -55.4229 65 -54.6811
66 -54.5237 67 -57.2354 68 -55.4113 69 -55.4100 70 -57.2978
71 -55.2495 72 -55.3548 73 -55.4038 74 -55.3324 75 -57.3443
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81 -54.1548 82 -54.2106 83 -56.4682 84 -55.0548 85 -55.0491
86 -56.0633 87 -55.1963 88 -54.6348 89 -57.8818 90 -55.6143
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96 -55.4136 97 -57.3608 98 -57.3111 99 -55.4719 100 -54.5603
101 -54.4487 102 -55.8786 103 -54.3299 104 -54.5404 105 -55.4782
106 -53.8077 107 -53.8654 108 -53.6673 109 -53.9937 110 -54.0594
111 -70.2780 112 -70.6193 113 -70.9161 114 -70.8798 115 -70.6958
116 -70.5788 117 -70.6079 118 -70.7070 119 -71.1975 120 -70.8067
121 -77.2647 122 -75.8473 123 -75.8215 124 -75.9504 125 -76.0032
126 -76.8716 127 -76.1073 128 -76.2022 129 -76.1550 130 -76.1615
131 -77.3149 132 -76.0943 133 -75.9499 134 -75.5404 135 -75.7729
136 -77.1914 137 -75.8633 138 -76.0270 139 -76.0266 140 -75.8934
141 -77.1404 142 -76.6964 143 -76.4539 144 -76.0694 145 -75.9989
146 -37.9613 147 -38.1111 148 -37.6275 149 -37.6354 150 -37.7563
151 -37.7706 152 -37.4865 153 -37.5154 154 -37.7560 155 -37.6578
156 -38.4118 157 -38.2219 158 -37.2915 159 -37.4214 160 -36.9705
161 -37.2861 162 -37.3433 163 -37.4329 164 -37.5868 165 -37.4503
166 -38.2968 167 -38.1275 168 -37.2571 169 -37.7283 170 -37.4214
171 -37.4479 172 -37.6304 173 -37.7300 174 -38.0383 175 -37.8736
176 -38.1847 177 -38.2738 178 -37.2813 179 -37.6865 180 -37.3829
181 -37.2126 182 -37.8855 183 -38.1194 184 -38.1935 185 -37.7577
186 -38.3342 187 -38.3700 188 -37.7116 189 -37.7575 190 -37.6120
191 -37.8243 192 -36.9015 193 -37.0559 194 -37.3494 195 -37.5869
196 -39.8636 197 -36.8300
E-fermi : -0.4080 XC(G=0): -7.3491 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6427 2.00000
3 -22.6399 2.00000
4 -22.6248 2.00000
5 -22.6241 2.00000
6 -22.5754 2.00000
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352 1.1438 -0.00000
353 1.5986 -0.00000
354 1.6154 -0.00000
355 1.7667 -0.00000
356 1.7914 -0.00000
357 1.8454 -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
9.117 -4.353 -0.451 -0.031 -0.312 -0.105 -0.003 -0.070
-4.353 2.230 0.285 0.052 0.239 0.067 0.003 0.045
-0.451 0.285 1.887 -0.199 0.246 0.204 -0.039 0.035
-0.031 0.052 -0.199 1.397 0.209 -0.039 0.118 0.027
-0.312 0.239 0.246 0.209 1.527 0.034 0.027 0.130
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-0.003 0.003 -0.039 0.118 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 -3806.27252 134.84072 -2971.74004 -195.94904 2262.31191 1106.98075
Hartree 6009.56859 9677.08686 6530.04145 -319.12879 1156.71853 203.49103
E(xc) -2772.14779 -2773.81848 -2771.77719 0.99129 5.79324 4.85709
Local -10835.53590-18531.94904-12247.84271 541.92389 -3348.13720 -1231.85799
n-local -1259.53473 -1258.11517 -1257.45830 -8.20518 0.08002 -5.07080
augment 137.12267 139.38245 140.85767 -0.36134 2.28327 0.26560
Kinetic 11609.44405 11697.22693 11661.53040 -16.98015 -81.02946 -74.99972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5412515 -19.5313564 -20.5743398 2.2906885 -1.9797005 3.6659475
in kB -14.0488627 -12.7380409 -13.4182582 1.4939507 -1.2911293 2.3908729
external PRESSURE = -13.4017206 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.857E+01 0.440E+01 0.603E+02 -.266E-13 0.398E-12 -.231E-12 -.859E+01 -.443E+01 -.603E+02 -.623E-02 0.793E-02 -.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60401 6.02510 11.86649 0.015874 0.001906 0.007885
0.29793 6.72548 12.46593 0.016312 0.003255 0.014797
0.38296 8.00113 11.88937 0.012252 -0.004065 0.013108
12.77332 8.11670 10.85846 0.016366 -0.016485 0.021734
1.30619 8.94460 12.32620 -0.006968 -0.006778 -0.003168
2.11994 8.52913 13.37383 -0.007631 -0.010829 -0.003028
2.04733 7.24517 0.46279 -0.002188 0.003522 -0.001944
1.14060 6.29212 0.01394 -0.000059 0.001421 0.002071
2.89902 7.21395 1.68018 -0.004640 0.026993 -0.008390
3.01357 9.35968 0.74465 0.001939 -0.005349 0.010320
3.66057 9.11340 3.11142 -0.007090 0.002933 0.010084
4.59200 10.14018 3.25110 0.000406 0.011045 0.017276
4.67526 10.85513 4.44761 -0.002143 0.006805 0.016489
3.82232 10.52502 5.49946 0.007291 -0.002234 -0.028739
2.89664 9.48073 5.36798 0.010000 0.020687 0.005827
2.81677 8.77722 4.17909 -0.005351 0.010641 0.018104
4.46547 12.33602 7.01691 -0.005472 -0.009650 -0.005426
5.85347 12.44158 7.05186 0.013808 0.011624 0.005089
6.43548 0.03518 7.62410 0.003529 0.005238 0.007995
5.62694 1.04629 8.14838 -0.012830 0.002827 0.004639
4.23397 0.94552 8.06986 0.005673 0.022170 0.013533
3.65938 13.35977 7.50256 0.000051 0.003152 -0.001906
7.18043 2.08076 9.84550 -0.002344 -0.004469 0.000916
7.29773 3.45262 10.41604 0.004892 0.000981 0.004334
6.33738 4.26433 9.80454 0.009384 0.004737 0.006748
5.65130 3.46435 8.76456 0.017265 -0.020968 0.014331
6.13510 5.59644 10.15702 -0.003581 0.000109 -0.014259
7.00997 6.08394 11.12094 0.002372 -0.003695 -0.009999
7.99068 5.27984 11.70771 -0.003278 0.000541 -0.010211
8.15777 3.93394 11.39886 0.005118 -0.004113 0.002031
8.84497 6.13769 12.56020 -0.018470 0.013265 -0.019645
7.20256 7.47954 11.60287 -0.001069 0.009991 -0.008608
9.26320 8.60142 12.54834 0.013346 -0.000326 0.001976
10.26768 8.54708 0.05175 -0.010477 -0.010669 -0.001669
11.25505 9.52340 0.08493 -0.002825 -0.008595 0.000226
11.22347 10.57999 12.64973 -0.007803 -0.003928 -0.005337
10.18620 10.68180 11.72282 -0.002796 -0.003124 -0.010840
9.20808 9.69310 11.66551 0.001067 -0.005593 -0.003628
12.57963 12.02892 0.42543 -0.003160 -0.002911 0.002014
0.44889 12.16355 0.79987 -0.003184 -0.003447 -0.001088
0.76782 12.56468 2.10329 0.001558 -0.004819 -0.004062
13.20840 12.86533 2.99579 0.000412 -0.001180 0.004026
11.87448 12.84035 2.56593 -0.002828 -0.002521 0.000647
11.55513 12.40915 1.29461 -0.002730 -0.003204 -0.003872
12.55878 12.38272 5.29141 0.000855 -0.003956 -0.003877
12.61219 13.09887 6.57160 0.000711 0.003798 0.000051
0.19289 0.48379 6.50436 0.000029 0.002895 -0.002453
0.67439 0.53626 5.07932 -0.017484 -0.017668 0.002353
0.61071 1.17783 7.63703 0.000390 0.001589 0.005352
13.31407 0.97251 8.78748 -0.002618 0.003220 -0.011165
12.15272 0.20471 8.76590 0.007454 0.000522 -0.012416
11.78963 12.95758 7.67772 -0.003545 0.004423 0.002699
11.45911 0.31024 10.06192 0.004079 -0.001305 0.001076
0.04636 1.50071 10.20001 0.017559 -0.033862 0.002440
11.92411 1.48251 12.21740 0.000086 -0.000700 -0.000683
10.57437 1.49436 12.61628 -0.004697 0.004116 0.000147
10.20940 1.94050 0.41478 -0.004707 0.003000 0.000128
11.18083 2.40784 1.30166 0.001647 -0.001863 -0.006506
12.52630 2.37478 0.92652 -0.004158 0.002043 0.003224
12.89910 1.90379 13.14115 0.000046 0.002568 0.000669
9.78546 3.40311 3.06212 -0.003371 0.005360 0.002173
8.83858 4.05099 2.26161 -0.007597 0.006450 -0.005037
7.77424 4.73657 2.85496 -0.008673 0.002729 -0.005790
7.64474 4.78085 4.24198 0.002877 0.001560 -0.005870
8.58710 4.11492 5.03904 -0.001497 -0.002748 0.003910
9.64513 3.42601 4.45821 0.002494 0.000389 -0.000491
5.41117 5.41038 5.41169 -0.003216 -0.009985 -0.009509
5.13600 6.55364 6.35826 -0.005164 0.006054 0.006381
6.24508 7.40838 6.34501 -0.006071 -0.002836 0.003735
7.18881 6.91715 5.31575 -0.001109 0.005044 0.005172
6.38972 8.49098 7.21029 0.004104 -0.000751 -0.010369
5.32079 8.70231 8.07041 -0.001677 -0.002143 -0.008019
4.16635 7.91763 8.03335 0.002945 0.001342 -0.006916
4.04320 6.81051 7.18867 -0.007370 0.000537 0.003320
3.16368 8.54698 8.94278 0.005807 0.006818 -0.002983
5.12350 9.80529 9.04276 -0.006638 0.007027 0.000872
3.06252 10.84444 10.01395 -0.014569 0.003101 -0.006537
1.69781 11.00227 9.74585 -0.000749 -0.008473 -0.009560
1.02883 12.17373 10.09421 -0.001422 -0.000490 -0.006774
1.73197 13.25604 10.63141 0.005717 0.005027 0.000031
3.06194 13.05506 11.01910 -0.000433 0.000383 -0.004303
3.71988 11.85653 10.73712 -0.000633 -0.008609 -0.010080
1.49228 3.65970 10.05321 -0.010492 -0.018986 -0.001565
0.09305 3.07670 10.20247 0.002712 0.020354 -0.009806
12.56703 3.60925 9.21461 -0.003890 -0.001180 0.000331
12.96316 4.33110 8.13961 0.000448 0.003173 0.000602
0.90282 4.55384 7.86378 -0.007459 -0.000526 -0.014307
1.85829 4.20689 8.75592 -0.004001 0.000273 -0.007902
11.07726 5.90641 7.93023 0.007312 -0.005577 0.006776
10.87048 7.03487 7.01479 0.005242 0.000969 -0.002476
11.51515 6.75004 5.80214 -0.002032 0.004886 -0.001342
12.30177 5.50280 5.98922 -0.003383 -0.001283 0.007795
11.38966 7.57858 4.68828 -0.000018 0.001521 -0.005661
10.63229 8.72748 4.90196 0.004242 -0.007539 0.010560
10.11002 9.05866 6.15427 0.003438 -0.000090 0.000995
10.18821 8.21917 7.25447 -0.004880 0.006832 0.003990
9.33675 10.31116 6.03150 -0.009113 0.004660 0.010989
10.10147 9.71607 3.92404 -0.008603 0.005420 0.016133
8.61863 11.75214 4.15011 -0.011570 -0.002605 -0.007597
7.82170 11.64470 3.00475 0.012270 -0.015961 0.006367
7.02833 12.71684 2.59223 0.009585 -0.016983 0.003385
7.03218 0.36632 3.33759 -0.002017 0.014571 0.006724
7.87346 0.48864 4.44911 0.002314 0.001090 0.002850
8.66549 12.96513 4.85128 0.007913 -0.016928 0.000212
5.58318 1.73362 1.94509 0.006622 -0.004835 -0.014386
4.39709 2.46668 2.05092 0.014327 -0.009016 0.000418
3.75662 2.88124 0.88554 0.003880 -0.005167 0.009149
4.27939 2.56140 13.09957 0.001699 -0.004424 0.009684
5.46189 1.82663 13.01779 0.001806 -0.009076 0.008340
6.13275 1.41963 0.69979 -0.000960 -0.004925 0.010413
12.06273 6.91917 10.95225 -0.001764 -0.003607 0.001934
3.39700 8.53415 1.83855 -0.003116 0.004365 -0.001968
6.18534 2.16284 8.83441 0.001561 -0.009871 0.008436
8.40775 7.47553 12.35197 0.006994 0.005793 -0.003838
13.38907 13.08089 4.39468 0.004024 0.002938 -0.008205
12.28234 1.06194 10.90213 -0.003186 -0.004175 -0.005894
6.72285 5.66230 4.90125 -0.019593 -0.007983 0.001681
3.76517 9.71722 9.47707 -0.008733 0.014136 0.004788
12.04640 5.07071 7.33715 -0.000682 0.009762 -0.006245
9.31347 10.62991 4.66919 -0.009264 0.000652 -0.012395
3.78371 11.15984 6.71702 0.015033 0.024653 0.008736
12.18232 4.90145 12.10979 0.003388 0.001779 -0.008943
12.52910 9.02314 10.07483 -0.006012 -0.004558 -0.002283
3.10135 6.28268 2.44403 -0.000198 0.005511 0.012043
3.31854 10.53347 0.60430 0.002960 -0.000424 0.004697
12.25253 11.52569 12.64312 0.002771 0.004652 -0.000690
7.76460 1.06730 10.18813 -0.004242 0.005189 0.002303
4.79586 3.83928 7.97452 -0.001525 0.002372 0.000731
9.76148 5.78024 13.28230 0.004982 -0.009124 -0.002723
6.48677 8.44789 11.39433 0.013751 -0.009947 -0.014492
10.93215 2.78557 2.61372 -0.005055 0.002465 0.002899
11.95120 11.34778 5.05127 0.002899 0.007439 0.000700
1.50115 1.27421 4.57583 0.009403 -0.000067 -0.004521
10.35309 13.37950 10.31627 0.004039 -0.006000 0.003548
2.25382 3.73341 11.02401 0.004734 -0.011311 -0.006853
1.23505 1.01092 10.83417 -0.013562 0.012127 -0.010800
4.71125 4.46197 5.12304 0.008027 0.016086 0.005004
8.18238 7.47596 4.87157 -0.012264 -0.001520 0.011011
2.02535 8.14708 9.15787 0.005404 0.004279 -0.004258
5.93722 10.64420 9.38249 -0.004680 0.002597 -0.002915
6.20435 1.44023 3.14696 0.014115 -0.011315 0.005488
10.52278 5.69754 9.00809 0.001553 0.008772 -0.001822
13.04967 4.93761 5.21121 0.000417 0.002659 -0.003380
8.78236 10.92881 6.93744 0.000541 -0.004306 -0.004616
10.24283 9.73572 2.71638 0.001272 0.003617 0.004653
1.34627 9.95232 11.91886 0.004886 0.006023 -0.001285
1.04708 5.30481 0.46639 0.000681 -0.008151 0.008470
5.22733 10.41165 2.41121 0.007232 0.000555 -0.009810
5.38255 11.67686 4.54083 0.011364 0.007773 -0.003685
2.21806 9.26039 6.19289 0.007182 0.012341 -0.001150
2.07782 7.98487 4.06513 -0.012751 -0.007651 0.006879
6.49827 11.63636 6.70730 0.011790 -0.001746 0.000694
7.51971 0.08906 7.70928 -0.004023 0.007083 0.012340
3.60705 1.72683 8.49259 -0.003746 0.011471 0.008411
2.58148 13.21812 7.49635 0.004934 0.007185 0.001115
5.37269 6.21423 9.68524 0.000791 0.008314 -0.005065
8.93604 3.32711 11.86158 0.001972 -0.010566 0.001993
10.29264 7.73801 0.77357 -0.001421 -0.008868 -0.003457
12.03092 9.47902 0.84778 -0.005890 -0.003197 0.005558
10.14107 11.53207 11.04542 -0.002194 0.009560 -0.012939
8.40445 9.78506 10.93526 0.013066 -0.012619 -0.003047
1.24672 11.90438 0.10390 0.000030 -0.007609 0.000957
1.81032 12.59868 2.42140 0.000720 0.000067 -0.000641
11.07702 13.13310 3.24842 0.000342 0.003351 -0.001715
10.51548 12.33958 0.97764 0.002215 -0.000729 0.000893
1.47317 1.84230 7.60480 -0.001671 -0.001068 -0.001569
10.92856 12.28796 7.71026 -0.006625 -0.007139 -0.000229
9.80741 1.12073 11.94028 -0.001082 -0.000325 -0.002116
9.16143 1.90132 0.71109 0.001598 -0.000686 -0.004720
13.28553 2.69453 1.64222 -0.003266 -0.001323 0.000739
0.48662 1.86568 12.88597 -0.004051 -0.000720 0.000831
8.96901 4.08785 1.18307 -0.010522 0.002941 0.006731
7.05832 5.27111 2.22879 -0.002249 0.007586 0.005437
8.49808 4.16064 6.12703 0.000214 0.002817 -0.004472
10.39311 2.91992 5.07049 -0.000022 -0.000598 0.000844
7.26359 9.14177 7.21531 0.002324 0.010786 0.005993
3.14831 6.19211 7.17291 -0.003686 -0.001643 -0.000014
1.12099 10.20108 9.29113 -0.007619 -0.005709 -0.004509
13.43006 12.19632 9.93362 -0.003338 -0.000824 -0.007832
3.59248 0.31792 11.53475 0.004155 0.004688 -0.001329
4.75965 11.73985 11.03216 -0.013918 -0.005920 -0.011204
13.23065 3.37741 11.21141 -0.002736 0.001081 0.003520
11.51033 3.44425 9.42134 -0.001553 -0.001964 -0.003593
1.17722 5.03400 6.92408 -0.001731 0.000642 -0.002569
2.91033 4.42441 8.57830 0.013503 -0.004297 -0.011169
11.82347 7.32876 3.71926 -0.003764 0.001419 0.002266
9.73880 8.46379 8.21700 -0.007923 0.005001 0.008357
7.79731 10.70777 2.44911 0.001417 -0.011591 0.001737
6.37380 12.60157 1.72950 0.002864 -0.004719 -0.001859
7.86089 1.42544 5.00166 0.009548 0.016901 0.015866
9.29562 13.06281 5.73323 -0.000591 -0.009968 0.001016
4.00864 2.71624 3.03933 0.007048 -0.001841 0.006600
2.83863 3.46567 0.96283 -0.002158 0.009837 0.009669
5.87992 1.55005 12.04971 -0.000542 -0.002371 -0.001298
7.06883 0.86840 0.62196 0.001215 -0.008005 -0.004486
11.27918 6.66655 10.34242 -0.015821 -0.010448 -0.012049
3.76053 2.88833 12.20042 -0.004982 -0.000907 0.003644
-----------------------------------------------------------------------------------
total drift: -0.032109 -0.026756 0.046294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6265780849 eV
energy without entropy= -1428.6756595052 energy(sigma->0) = -1428.64293856
d Force = 0.6191090E-03[ 0.332E-03, 0.906E-03] d Energy = 0.6315471E-03-0.124E-04
d Force =-0.5577122E+00[-0.559E+00,-0.557E+00] d Ewald =-0.5577114E+00-0.743E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000632 1 .order -0.000619 -0.000906 -0.000332
(g-gl).g = 0.275E-02 g.g = 0.266E-02 gl.gl = 0.311E-02
g(Force) = 0.266E-02 g(Stress)= 0.000E+00 ortho = 0.188E-03
gamma = 0.88495
trial = 0.32099
opt step = 0.50659 (harmonic = 0.50659) maximal distance =0.00136318
next E = -1428.626662 (d E = -0.00072)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3821864E-04 (-0.3888347E-02)
number of electron 692.0000081 magnetization
augmentation part 29.4970675 magnetization
free energy = -0.142862661891E+04 energy without entropy= -0.142867578367E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.7237551E-04 (-0.8864608E-04)
number of electron 692.0000081 magnetization
augmentation part 29.4969663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
0.9517
free energy = -0.142862669128E+04 energy without entropy= -0.142867587484E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) : 0.4674315E-05 (-0.2263518E-05)
number of electron 692.0000081 magnetization
augmentation part 29.4969663 magnetization
free energy = -0.142862668661E+04 energy without entropy= -0.142867588980E+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 -55.2376 3 -55.2558 4 -57.1760 5 -55.1002
6 -55.3042 7 -55.3213 8 -55.2045 9 -57.2482 10 -57.2652
11 -55.3577 12 -54.4400 13 -54.3209 14 -55.8760 15 -54.3798
16 -54.4912 17 -55.6956 18 -54.2720 19 -54.3760 20 -55.4261
21 -54.4249 22 -54.2634 23 -57.4376 24 -55.5483 25 -55.5456
26 -57.4844 27 -55.4456 28 -55.5530 29 -55.5195 30 -55.3674
31 -57.4172 32 -57.4611 33 -55.3404 34 -54.1381 35 -54.0879
36 -55.4467 37 -53.9003 38 -54.1619 39 -55.5909 40 -54.1571
41 -54.3227 42 -55.2697 43 -54.2823 44 -54.1418 45 -57.3179
46 -55.3466 47 -55.4267 48 -57.3134 49 -55.2961 50 -55.4972
51 -55.2694 52 -55.2141 53 -56.9593 54 -57.5121 55 -55.3915
56 -54.2224 57 -54.3100 58 -55.7194 59 -54.1969 60 -54.2924
61 -55.9956 62 -54.4012 63 -54.5767 64 -55.4235 65 -54.6814
66 -54.5241 67 -57.2342 68 -55.4117 69 -55.4101 70 -57.2972
71 -55.2495 72 -55.3547 73 -55.4035 74 -55.3327 75 -57.3437
76 -57.1890 77 -55.3318 78 -54.1891 79 -54.2426 80 -55.7691
81 -54.1538 82 -54.2098 83 -56.4682 84 -55.0548 85 -55.0494
86 -56.0633 87 -55.1964 88 -54.6350 89 -57.8815 90 -55.6150
91 -55.6216 92 -57.7327 93 -55.4289 94 -55.4579 95 -55.4383
96 -55.4146 97 -57.3605 98 -57.3110 99 -55.4723 100 -54.5614
101 -54.4494 102 -55.8795 103 -54.3308 104 -54.5413 105 -55.4787
106 -53.8077 107 -53.8653 108 -53.6673 109 -53.9938 110 -54.0598
111 -70.2769 112 -70.6177 113 -70.9150 114 -70.8786 115 -70.6952
116 -70.5784 117 -70.6098 118 -70.7065 119 -71.1967 120 -70.8066
121 -77.2629 122 -75.8481 123 -75.8231 124 -75.9517 125 -76.0043
126 -76.8713 127 -76.1071 128 -76.2036 129 -76.1569 130 -76.1602
131 -77.3141 132 -76.0949 133 -75.9520 134 -75.5411 135 -75.7729
136 -77.1886 137 -75.8604 138 -76.0268 139 -76.0264 140 -75.8931
141 -77.1400 142 -76.6962 143 -76.4536 144 -76.0698 145 -75.9987
146 -37.9592 147 -38.1090 148 -37.6279 149 -37.6331 150 -37.7542
151 -37.7694 152 -37.4857 153 -37.5151 154 -37.7558 155 -37.6587
156 -38.4129 157 -38.2238 158 -37.2911 159 -37.4217 160 -36.9707
161 -37.2861 162 -37.3424 163 -37.4329 164 -37.5872 165 -37.4507
166 -38.2967 167 -38.1271 168 -37.2577 169 -37.7287 170 -37.4208
171 -37.4477 172 -37.6307 173 -37.7305 174 -38.0387 175 -37.8732
176 -38.1854 177 -38.2738 178 -37.2802 179 -37.6875 180 -37.3815
181 -37.2123 182 -37.8861 183 -38.1191 184 -38.1924 185 -37.7569
186 -38.3365 187 -38.3743 188 -37.7114 189 -37.7593 190 -37.6143
191 -37.8255 192 -36.9002 193 -37.0557 194 -37.3488 195 -37.5865
196 -39.8639 197 -36.8303
E-fermi : -0.4080 XC(G=0): -7.3491 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9857 2.00000
2 -22.6408 2.00000
3 -22.6374 2.00000
4 -22.6247 2.00000
5 -22.6243 2.00000
6 -22.5764 2.00000
7 -22.5509 2.00000
8 -22.5319 2.00000
9 -22.4686 2.00000
10 -22.4433 2.00000
11 -22.3988 2.00000
12 -22.3961 2.00000
13 -22.3531 2.00000
14 -22.2849 2.00000
15 -22.2280 2.00000
16 -22.1106 2.00000
17 -22.0922 2.00000
18 -21.9825 2.00000
19 -21.9385 2.00000
20 -21.8996 2.00000
21 -21.8881 2.00000
22 -21.8604 2.00000
23 -21.7991 2.00000
24 -21.7473 2.00000
25 -21.5079 2.00000
26 -20.2652 2.00000
27 -19.9360 2.00000
28 -19.8754 2.00000
29 -19.8626 2.00000
30 -19.7726 2.00000
31 -19.7351 2.00000
32 -19.7257 2.00000
33 -19.6921 2.00000
34 -19.6454 2.00000
35 -19.3862 2.00000
36 -18.1574 2.00000
37 -18.0934 2.00000
38 -17.9750 2.00000
39 -17.9307 2.00000
40 -17.7451 2.00000
41 -17.2791 2.00000
42 -17.1319 2.00000
43 -17.1115 2.00000
44 -16.9769 2.00000
45 -16.9026 2.00000
46 -16.8438 2.00000
47 -16.7652 2.00000
48 -16.6908 2.00000
49 -16.5914 2.00000
50 -16.4053 2.00000
51 -16.0213 2.00000
52 -15.9534 2.00000
53 -15.8610 2.00000
54 -15.7557 2.00000
55 -15.6184 2.00000
56 -15.3649 2.00000
57 -15.2657 2.00000
58 -15.2427 2.00000
59 -15.0676 2.00000
60 -15.0034 2.00000
61 -14.9873 2.00000
62 -14.7821 2.00000
63 -14.7511 2.00000
64 -14.7213 2.00000
65 -14.4236 2.00000
66 -14.3340 2.00000
67 -14.2913 2.00000
68 -14.2139 2.00000
69 -14.1970 2.00000
70 -14.1756 2.00000
71 -14.0829 2.00000
72 -14.0343 2.00000
73 -13.9901 2.00000
74 -13.9696 2.00000
75 -13.9264 2.00000
76 -13.8680 2.00000
77 -13.7174 2.00000
78 -13.6481 2.00000
79 -13.4957 2.00000
80 -13.3912 2.00000
81 -13.0445 2.00000
82 -12.9207 2.00000
83 -12.8762 2.00000
84 -12.7751 2.00000
85 -12.6656 2.00000
86 -12.5650 2.00000
87 -12.5488 2.00000
88 -12.5131 2.00000
89 -12.4521 2.00000
90 -12.2909 2.00000
91 -12.1704 2.00000
92 -11.9959 2.00000
93 -11.9542 2.00000
94 -11.7421 2.00000
95 -11.6987 2.00000
96 -11.6212 2.00000
97 -11.4605 2.00000
98 -11.4496 2.00000
99 -11.3259 2.00000
100 -11.1992 2.00000
101 -11.1672 2.00000
102 -11.0732 2.00000
103 -11.0418 2.00000
104 -10.9915 2.00000
105 -10.9715 2.00000
106 -10.8990 2.00000
107 -10.8345 2.00000
108 -10.6924 2.00000
109 -10.6476 2.00000
110 -10.5738 2.00000
111 -10.5476 2.00000
112 -10.5318 2.00000
113 -10.4224 2.00000
114 -10.3782 2.00000
115 -10.3347 2.00000
116 -10.2692 2.00000
117 -10.2665 2.00000
118 -10.2015 2.00000
119 -10.1882 2.00000
120 -10.1004 2.00000
121 -10.0572 2.00000
122 -10.0067 2.00000
123 -9.9220 2.00000
124 -9.8040 2.00000
125 -9.7146 2.00000
126 -9.5750 2.00000
127 -9.4762 2.00000
128 -9.4213 2.00000
129 -9.3343 2.00000
130 -9.2215 2.00000
131 -9.1744 2.00000
132 -9.1170 2.00000
133 -9.0980 2.00000
134 -9.0428 2.00000
135 -8.9484 2.00000
136 -8.8619 2.00000
137 -8.8181 2.00000
138 -8.8025 2.00000
139 -8.7895 2.00000
140 -8.7089 2.00000
141 -8.6952 2.00000
142 -8.4666 2.00000
143 -8.4035 2.00000
144 -8.3468 2.00000
145 -8.2846 2.00000
146 -8.1399 2.00000
147 -8.1052 2.00000
148 -8.0761 2.00000
149 -8.0073 2.00000
150 -7.9023 2.00000
151 -7.8579 2.00000
152 -7.8363 2.00000
153 -7.7943 2.00000
154 -7.7834 2.00000
155 -7.7069 2.00000
156 -7.6651 2.00000
157 -7.6210 2.00000
158 -7.5712 2.00000
159 -7.5282 2.00000
160 -7.4189 2.00000
161 -7.3893 2.00000
162 -7.3432 2.00000
163 -7.2965 2.00000
164 -7.2146 2.00000
165 -7.1968 2.00000
166 -7.1618 2.00000
167 -7.1391 2.00000
168 -7.1228 2.00000
169 -7.1130 2.00000
170 -7.0959 2.00000
171 -7.0558 2.00000
172 -7.0347 2.00000
173 -7.0230 2.00000
174 -7.0011 2.00000
175 -6.9616 2.00000
176 -6.9359 2.00000
177 -6.9115 2.00000
178 -6.8885 2.00000
179 -6.8537 2.00000
180 -6.8203 2.00000
181 -6.8109 2.00000
182 -6.7958 2.00000
183 -6.7480 2.00000
184 -6.7403 2.00000
185 -6.6908 2.00000
186 -6.6853 2.00000
187 -6.6612 2.00000
188 -6.6377 2.00000
189 -6.5886 2.00000
190 -6.5726 2.00000
191 -6.5234 2.00000
192 -6.4797 2.00000
193 -6.4601 2.00000
194 -6.4414 2.00000
195 -6.3994 2.00000
196 -6.3826 2.00000
197 -6.3768 2.00000
198 -6.3548 2.00000
199 -6.3363 2.00000
200 -6.2953 2.00000
201 -6.2689 2.00000
202 -6.2288 2.00000
203 -6.1941 2.00000
204 -6.1830 2.00000
205 -6.1458 2.00000
206 -6.1275 2.00000
207 -6.1020 2.00000
208 -6.0975 2.00000
209 -6.0513 2.00000
210 -6.0242 2.00000
211 -6.0058 2.00000
212 -5.9955 2.00000
213 -5.9515 2.00000
214 -5.9445 2.00000
215 -5.9178 2.00000
216 -5.9033 2.00000
217 -5.8903 2.00000
218 -5.8706 2.00000
219 -5.8478 2.00000
220 -5.8288 2.00000
221 -5.7983 2.00000
222 -5.7683 2.00000
223 -5.7565 2.00000
224 -5.7128 2.00000
225 -5.6938 2.00000
226 -5.6848 2.00000
227 -5.6372 2.00000
228 -5.6198 2.00000
229 -5.5764 2.00000
230 -5.5536 2.00000
231 -5.5341 2.00000
232 -5.5236 2.00000
233 -5.5183 2.00000
234 -5.4624 2.00000
235 -5.4485 2.00000
236 -5.4000 2.00000
237 -5.3790 2.00000
238 -5.3575 2.00000
239 -5.3261 2.00000
240 -5.3090 2.00000
241 -5.2864 2.00000
242 -5.2551 2.00000
243 -5.2410 2.00000
244 -5.2108 2.00000
245 -5.1901 2.00000
246 -5.1806 2.00000
247 -5.1196 2.00000
248 -5.1018 2.00000
249 -5.0948 2.00000
250 -5.0787 2.00000
251 -5.0556 2.00000
252 -5.0134 2.00000
253 -4.9800 2.00000
254 -4.9661 2.00000
255 -4.9377 2.00000
256 -4.9224 2.00000
257 -4.8544 2.00000
258 -4.8414 2.00000
259 -4.8160 2.00000
260 -4.7838 2.00000
261 -4.7701 2.00000
262 -4.7419 2.00000
263 -4.6941 2.00000
264 -4.6405 2.00000
265 -4.6279 2.00000
266 -4.5611 2.00000
267 -4.4938 2.00000
268 -4.4010 2.00000
269 -4.3426 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 -3806.05921 135.37768 -2972.16679 -195.85195 2261.90116 1106.98551
Hartree 6009.95292 9677.51765 6529.56476 -318.91929 1156.44722 203.55278
E(xc) -2772.14525 -2773.81648 -2771.77392 0.99120 5.79207 4.85711
Local -10836.15682-18532.93662-12246.91245 541.57936 -3347.48223 -1231.92581
n-local -1259.50849 -1258.11430 -1257.44987 -8.19998 0.08292 -5.07351
augment 137.12193 139.38573 140.85631 -0.36118 2.28550 0.26474
Kinetic 11609.33079 11697.32774 11661.42864 -16.97388 -80.95780 -74.99171
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6497454 -19.4442236 -20.6389414 2.2642886 -1.9311465 3.6691096
in kB -14.1196206 -12.6812143 -13.4603903 1.4767331 -1.2594631 2.3929351
external PRESSURE = -13.4204084 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.275E+02 -.338E+02 -.468E+02 0.308E+02 0.343E+02 0.516E+02 -.333E+01 -.511E+00 -.477E+01 0.482E-04 0.496E-03 -.273E-03
0.379E+02 -.163E+02 -.447E+02 -.399E+02 0.176E+02 0.501E+02 0.209E+01 -.137E+01 -.534E+01 -.314E-03 0.116E-04 -.485E-03
0.441E+02 -.298E+02 -.180E+02 -.489E+02 0.329E+02 0.184E+02 0.483E+01 -.311E+01 -.430E+00 -.947E-04 -.234E-03 -.172E-03
-.143E+02 0.260E+02 0.249E+02 0.165E+02 -.275E+02 -.300E+02 -.221E+01 0.151E+01 0.507E+01 -.120E-04 0.214E-03 0.370E-03
-.398E+02 0.359E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.494E+01 0.293E+01 0.474E+00 0.216E-03 0.253E-03 0.380E-03
0.560E+02 0.266E+01 0.317E+02 -.616E+02 -.451E+01 -.361E+02 0.559E+01 0.185E+01 0.432E+01 -.150E-03 0.705E-04 -.263E-04
0.967E+01 -.183E+02 0.177E+02 -.126E+02 0.201E+02 -.225E+02 0.290E+01 -.183E+01 0.485E+01 0.110E-03 0.316E-03 0.274E-03
-----------------------------------------------------------------------------------------------
0.857E+01 0.442E+01 0.603E+02 -.229E-12 0.338E-12 0.504E-12 -.861E+01 -.446E+01 -.603E+02 0.112E-01 0.128E-01 0.155E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60401 6.02494 11.86647 0.021694 0.012406 0.007359
0.29781 6.72526 12.46602 0.023366 0.013699 0.014953
0.38291 8.00113 11.88936 0.012465 -0.011156 0.016759
12.77325 8.11675 10.85833 0.023827 -0.036777 0.041667
1.30618 8.94458 12.32613 -0.002871 -0.002573 -0.000127
2.12014 8.52932 13.37390 -0.013518 -0.022193 -0.004211
2.04743 7.24511 0.46292 0.001614 0.011697 -0.000711
1.14071 6.29205 0.01411 -0.004308 -0.002789 0.001284
2.89919 7.21394 1.68068 -0.013905 0.043606 -0.028293
3.01369 9.35991 0.74474 -0.004491 -0.019733 0.011061
3.66054 9.11363 3.11163 -0.008837 -0.000808 0.005194
4.59205 10.14023 3.25102 -0.000070 0.013526 0.023109
4.67533 10.85522 4.44758 0.004468 0.013480 0.015013
3.82242 10.52536 5.49948 0.004508 -0.007648 -0.031406
2.89668 9.48097 5.36805 0.008327 0.022071 0.010251
2.81672 8.77737 4.17923 -0.006413 0.012082 0.022332
4.46570 12.33632 7.01695 -0.014426 -0.008427 -0.005197
5.85363 12.44187 7.05196 0.015993 0.007486 0.003722
6.43559 0.03528 7.62432 0.003566 0.011707 0.010848
5.62686 1.04637 8.14858 -0.009819 0.001130 0.004161
4.23385 0.94568 8.07000 0.007913 0.026969 0.015649
3.65937 13.36012 7.50262 0.007347 -0.006094 -0.005983
7.18045 2.08087 9.84569 -0.003305 -0.004968 0.000875
7.29777 3.45263 10.41609 0.008241 0.005074 0.008766
6.33746 4.26445 9.80461 0.006021 -0.004853 -0.000675
5.65114 3.46438 8.76451 0.029382 -0.024986 0.025609
6.13500 5.59642 10.15670 0.004853 0.006488 -0.005197
7.01016 6.08396 11.12060 -0.002067 -0.009655 -0.014037
7.99070 5.27967 11.70745 0.003631 0.011922 -0.002822
8.15799 3.93395 11.39907 -0.005254 -0.010340 -0.009643
8.84527 6.13759 12.56010 -0.039677 0.018653 -0.035816
7.20271 7.47936 11.60242 -0.001894 0.016600 -0.009303
9.26346 8.60124 12.54816 0.009649 0.000596 -0.001788
10.26782 8.54694 0.05175 -0.015212 -0.016418 -0.001423
11.25496 9.52329 0.08496 -0.000753 -0.005917 -0.000722
11.22336 10.57982 12.64961 -0.007306 -0.004158 -0.000921
10.18614 10.68168 11.72270 -0.003730 -0.002527 -0.013624
9.20812 9.69295 11.66525 0.000745 -0.009884 -0.002405
12.57964 12.02881 0.42535 -0.006436 -0.004554 0.006764
0.44886 12.16334 0.79996 -0.000058 -0.003680 -0.003956
0.76781 12.56462 2.10337 0.000847 -0.005666 -0.006800
13.20833 12.86533 2.99580 0.002940 -0.001578 0.003924
11.87443 12.84034 2.56589 -0.001951 -0.003066 0.000450
11.55513 12.40899 1.29460 -0.002484 -0.001573 -0.002939
12.55877 12.38269 5.29140 0.003368 0.000742 -0.003594
12.61215 13.09880 6.57153 0.002246 0.007644 0.000759
0.19283 0.48382 6.50424 0.002080 0.002902 -0.002793
0.67458 0.53634 5.07914 -0.034634 -0.032207 0.014373
0.61081 1.17784 7.63682 -0.003766 0.002093 0.011890
13.31406 0.97253 8.78743 -0.003479 0.002311 -0.016206
12.15261 0.20470 8.76579 0.011466 0.006274 -0.007268
11.78957 12.95767 7.67765 -0.005738 0.000311 0.001430
11.45907 0.31023 10.06197 0.008651 -0.001040 -0.000009
0.04624 1.50084 10.19991 0.023788 -0.040909 0.003619
11.92401 1.48258 12.21739 0.002816 -0.000725 -0.002073
10.57428 1.49443 12.61624 -0.003282 0.004074 0.000325
10.20933 1.94055 0.41472 -0.005069 0.003353 0.001170
11.18075 2.40785 1.30166 0.001181 -0.001774 -0.009463
12.52623 2.37477 0.92643 -0.004057 0.003771 0.008446
12.89903 1.90383 13.14112 0.000302 0.001823 -0.000224
9.78533 3.40321 3.06214 -0.003302 0.005766 -0.000296
8.83843 4.05114 2.26161 -0.006643 0.005339 -0.005050
7.77412 4.73672 2.85497 -0.008902 0.003965 -0.005541
7.64470 4.78104 4.24201 0.003464 -0.002484 -0.006514
8.58702 4.11499 5.03905 -0.002527 -0.000804 0.004448
9.64501 3.42615 4.45824 0.006270 -0.002601 -0.001893
5.41129 5.41072 5.41189 -0.025137 -0.042844 -0.019889
5.13597 6.55355 6.35833 -0.006286 0.014327 0.012821
6.24504 7.40844 6.34518 -0.005523 -0.008676 -0.002326
7.18873 6.91715 5.31592 0.015301 0.012672 -0.002267
6.38982 8.49105 7.21015 -0.003815 0.003085 -0.001250
5.32072 8.70248 8.07034 0.000455 -0.006099 -0.013348
4.16623 7.91771 8.03321 0.003346 0.005911 -0.003012
4.04305 6.81055 7.18877 -0.004726 -0.003198 -0.001987
3.16350 8.54715 8.94273 0.004139 0.005362 -0.003600
5.12342 9.80540 9.04261 -0.003675 0.010827 0.001995
3.06225 10.84449 10.01372 -0.010933 0.004421 -0.004940
1.69750 11.00233 9.74568 0.003076 -0.017387 -0.013590
1.02869 12.17369 10.09394 0.000406 0.006368 -0.003635
1.73203 13.25592 10.63117 0.002688 0.008580 -0.000061
3.06200 13.05488 11.01882 -0.002730 0.007207 -0.001705
3.71985 11.85651 10.73691 -0.001959 -0.015583 -0.013476
1.49226 3.65952 10.05300 -0.013332 -0.023137 -0.003230
0.09302 3.07642 10.20231 0.002328 0.026902 -0.014403
12.56697 3.60923 9.21443 -0.004723 -0.003595 0.003179
12.96310 4.33116 8.13949 -0.000036 0.001960 0.003475
0.90276 4.55372 7.86372 -0.006823 0.002651 -0.020232
1.85823 4.20669 8.75574 0.000551 0.001295 -0.008319
11.07726 5.90677 7.93029 0.007904 -0.012059 0.011637
10.87043 7.03511 7.01477 0.005241 -0.004556 0.005015
11.51510 6.75017 5.80228 -0.000466 0.008318 -0.011167
12.30174 5.50307 5.98920 -0.006852 -0.000646 0.013463
11.38970 7.57856 4.68816 -0.005063 0.004034 0.005324
10.63228 8.72740 4.90208 0.004952 -0.006233 0.005697
10.11007 9.05856 6.15438 0.000365 -0.000293 0.007317
10.18803 8.21910 7.25483 0.000173 0.012459 -0.015237
9.33676 10.31099 6.03165 -0.015395 0.012796 0.017330
10.10143 9.71612 3.92406 -0.007119 0.001932 0.022349
8.61855 11.75206 4.15011 -0.010615 -0.003743 -0.006267
7.82160 11.64457 3.00462 0.018163 -0.021338 0.011509
7.02840 12.71674 2.59223 0.011815 -0.016014 0.007422
7.03242 0.36607 3.33784 -0.005918 0.019226 0.001888
7.87378 0.48852 4.44935 -0.002723 -0.000787 -0.002556
8.66563 12.96503 4.85149 0.008494 -0.023457 -0.002419
5.58332 1.73343 1.94524 0.004710 -0.006113 -0.020068
4.39716 2.46652 2.05097 0.015874 -0.008613 0.005633
3.75672 2.88119 0.88561 0.004418 -0.005515 0.012109
4.27943 2.56129 13.09964 0.000156 -0.004992 0.011580
5.46185 1.82647 13.01783 0.003702 -0.010541 0.008176
6.13275 1.41935 0.69985 0.000297 -0.004685 0.008530
12.06274 6.91916 10.95230 -0.001899 -0.006675 0.003416
3.39687 8.53434 1.83884 -0.001340 0.004760 -0.003028
6.18528 2.16284 8.83457 0.002269 -0.009122 0.010151
8.40802 7.47539 12.35150 0.006525 0.009374 -0.002916
13.38908 13.08095 4.39465 0.002033 0.000402 -0.009990
12.28241 1.06196 10.90216 -0.006744 -0.005789 -0.007863
6.72282 5.66224 4.90142 -0.018847 -0.000713 0.003542
3.76501 9.71736 9.47686 -0.007592 0.014661 0.004678
12.04648 5.07102 7.33723 -0.002619 0.011819 -0.006951
9.31343 10.62980 4.66925 -0.012448 0.003141 -0.008862
3.78375 11.16015 6.71693 0.017188 0.029107 0.012240
12.18271 4.90131 12.10976 -0.001867 -0.007462 -0.008828
12.52905 9.02287 10.07490 -0.011276 0.014425 -0.018901
3.10138 6.28294 2.44447 0.003092 -0.006422 0.022874
3.31845 10.53355 0.60414 0.007598 0.010197 0.005893
12.25237 11.52547 12.64322 0.005304 0.006060 -0.004422
7.76481 1.06759 10.18863 -0.006068 0.004657 0.000218
4.79582 3.83908 7.97449 -0.007827 0.006110 -0.004490
9.76149 5.78050 13.28225 0.019057 -0.016815 0.007642
6.48666 8.44761 11.39366 0.019638 -0.013630 -0.012638
10.93202 2.78564 2.61362 -0.005951 0.003471 0.005770
11.95114 11.34781 5.05134 0.001540 0.004334 -0.001203
1.50120 1.27401 4.57576 0.023378 0.012139 -0.012744
10.35322 13.37932 10.31655 0.002715 -0.006727 0.003671
2.25380 3.73291 11.02370 0.009407 -0.011719 -0.002846
1.23528 1.01097 10.83403 -0.016951 0.011486 -0.012798
4.71092 4.46208 5.12317 0.025938 0.039177 0.011342
8.18253 7.47600 4.87155 -0.028436 -0.010223 0.018311
2.02509 8.14739 9.15805 0.009845 0.004905 -0.006223
5.93737 10.64422 9.38228 -0.009759 -0.000187 -0.003550
6.20452 1.44001 3.14696 0.017099 -0.012256 0.011135
10.52273 5.69782 9.00820 0.004201 0.011160 -0.007379
13.04940 4.93797 5.21102 0.003754 0.000019 -0.006839
8.78229 10.92863 6.93784 0.006664 -0.011675 -0.015555
10.24288 9.73585 2.71646 0.001921 0.003800 0.001555
1.34623 9.95243 11.91872 0.004601 0.001606 0.000175
1.04724 5.30461 0.46676 0.001141 -0.002381 0.005708
5.22738 10.41159 2.41112 0.007354 0.000536 -0.010259
5.38288 11.67703 4.54067 0.006523 0.002627 -0.003668
2.21808 9.26072 6.19319 0.010208 0.013292 -0.005208
2.07766 7.98497 4.06556 -0.010634 -0.005782 0.005690
6.49862 11.63674 6.70754 0.010653 -0.002423 0.000146
7.51990 0.08921 7.70960 -0.007153 0.007239 0.012472
3.60673 1.72695 8.49268 -0.001222 0.010271 0.008144
2.58162 13.21839 7.49645 0.000294 0.006270 0.000496
5.37263 6.21412 9.68488 -0.000350 0.009520 -0.005777
8.93616 3.32726 11.86186 0.004346 -0.012763 0.003378
10.29272 7.73775 0.77360 -0.001395 -0.005295 -0.006172
12.03071 9.47891 0.84788 -0.004788 -0.002271 0.005785
10.14087 11.53190 11.04524 -0.001051 0.009811 -0.012179
8.40445 9.78469 10.93491 0.015310 -0.012538 -0.001021
1.24673 11.90419 0.10389 -0.001916 -0.007087 0.003334
1.81037 12.59868 2.42129 -0.000321 -0.000005 0.000081
11.07704 13.13319 3.24840 -0.000458 0.003274 -0.001823
10.51547 12.33961 0.97768 0.001659 -0.001340 0.000250
1.47329 1.84237 7.60465 -0.003068 -0.002281 -0.001982
10.92852 12.28793 7.71042 -0.005563 -0.006118 -0.001261
9.80737 1.12072 11.94029 -0.002115 -0.000399 -0.002890
9.16137 1.90130 0.71098 0.001412 -0.000424 -0.004321
13.28546 2.69448 1.64223 -0.004370 -0.001758 -0.000687
0.48658 1.86565 12.88601 -0.004452 -0.000729 0.000387
8.96873 4.08792 1.18302 -0.010260 0.002802 0.008085
7.05822 5.27131 2.22876 -0.001777 0.006971 0.006386
8.49809 4.16069 6.12705 -0.000333 0.002936 -0.004361
10.39302 2.91996 5.07051 -0.001373 0.000481 -0.000012
7.26368 9.14178 7.21520 0.003177 0.011550 0.005717
3.14804 6.19225 7.17314 -0.002318 -0.001346 -0.000444
1.12061 10.20098 9.29104 -0.005351 -0.002557 -0.003045
13.43002 12.19623 9.93334 -0.006679 0.000451 -0.007862
3.59264 0.31762 11.53460 0.002982 0.004892 -0.002015
4.75957 11.73975 11.03200 -0.013296 -0.006535 -0.011554
13.23069 3.37712 11.21115 -0.003622 0.002948 0.006443
11.51026 3.44418 9.42131 -0.000305 -0.001143 -0.004455
1.17713 5.03403 6.92395 -0.002255 -0.001263 0.000531
2.91036 4.42424 8.57807 0.010225 -0.005227 -0.010619
11.82327 7.32895 3.71917 -0.001102 -0.000838 -0.001628
9.73876 8.46373 8.21708 -0.011966 0.006563 0.016900
7.79720 10.70748 2.44898 0.001582 -0.007118 0.004255
6.37404 12.60135 1.72957 -0.000655 -0.003096 -0.005101
7.86129 1.42517 5.00179 0.009034 0.022201 0.018516
9.29572 13.06257 5.73348 -0.000273 -0.010480 0.000847
4.00894 2.71616 3.03959 0.007639 -0.002490 0.002381
2.83885 3.46582 0.96316 -0.001985 0.009309 0.008558
5.87986 1.55006 12.04962 -0.001105 -0.002564 0.001030
7.06895 0.86817 0.62180 -0.001608 -0.006777 -0.003598
11.27934 6.66646 10.34249 -0.018940 -0.011169 -0.014377
3.76044 2.88820 12.20064 -0.005175 -0.000366 0.001464
-----------------------------------------------------------------------------------
total drift: -0.029083 -0.029244 0.038258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6266866073 eV
energy without entropy= -1428.6758897987 energy(sigma->0) = -1428.64308767
d Force = 0.1039587E-03[ 0.159E-04, 0.192E-03] d Energy = 0.1085224E-03-0.456E-05
d Force =-0.3235114E+00[-0.324E+00,-0.323E+00] d Ewald =-0.3235115E+00 0.110E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4093087E-03 (-0.8012979E-02)
number of electron 692.0000082 magnetization
augmentation part 29.4967383 magnetization
free energy = -0.142862710059E+04 energy without entropy= -0.142867632905E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1413965E-03 (-0.1736201E-03)
number of electron 692.0000082 magnetization
augmentation part 29.4963182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
0.9656
free energy = -0.142862724199E+04 energy without entropy= -0.142867646663E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 919
total energy-change (2. order) : 0.7235918E-05 (-0.4442554E-05)
number of electron 692.0000082 magnetization
augmentation part 29.4963182 magnetization
free energy = -0.142862723475E+04 energy without entropy= -0.142867646891E+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 -55.2379 3 -55.2561 4 -57.1745 5 -55.1005
6 -55.3043 7 -55.3216 8 -55.2051 9 -57.2476 10 -57.2654
11 -55.3584 12 -54.4407 13 -54.3217 14 -55.8757 15 -54.3802
16 -54.4919 17 -55.6950 18 -54.2712 19 -54.3755 20 -55.4256
21 -54.4245 22 -54.2621 23 -57.4378 24 -55.5481 25 -55.5455
26 -57.4831 27 -55.4455 28 -55.5528 29 -55.5195 30 -55.3674
31 -57.4156 32 -57.4620 33 -55.3407 34 -54.1384 35 -54.0882
36 -55.4471 37 -53.9009 38 -54.1623 39 -55.5912 40 -54.1573
41 -54.3229 42 -55.2701 43 -54.2826 44 -54.1419 45 -57.3185
46 -55.3467 47 -55.4270 48 -57.3124 49 -55.2964 50 -55.4973
51 -55.2695 52 -55.2144 53 -56.9593 54 -57.5118 55 -55.3916
56 -54.2226 57 -54.3102 58 -55.7196 59 -54.1971 60 -54.2926
61 -55.9958 62 -54.4014 63 -54.5768 64 -55.4235 65 -54.6814
66 -54.5243 67 -57.2342 68 -55.4111 69 -55.4097 70 -57.2976
71 -55.2494 72 -55.3543 73 -55.4033 74 -55.3324 75 -57.3431
76 -57.1889 77 -55.3315 78 -54.1889 79 -54.2426 80 -55.7688
81 -54.1536 82 -54.2091 83 -56.4673 84 -55.0542 85 -55.0495
86 -56.0632 87 -55.1957 88 -54.6347 89 -57.8819 90 -55.6146
91 -55.6214 92 -57.7323 93 -55.4287 94 -55.4579 95 -55.4382
96 -55.4145 97 -57.3617 98 -57.3100 99 -55.4723 100 -54.5616
101 -54.4492 102 -55.8802 103 -54.3311 104 -54.5416 105 -55.4790
106 -53.8082 107 -53.8655 108 -53.6674 109 -53.9941 110 -54.0604
111 -70.2770 112 -70.6200 113 -70.9160 114 -70.8790 115 -70.6966
116 -70.5785 117 -70.6082 118 -70.7058 119 -71.1977 120 -70.8060
121 -77.2609 122 -75.8474 123 -75.8204 124 -75.9498 125 -76.0041
126 -76.8711 127 -76.1075 128 -76.2015 129 -76.1539 130 -76.1622
131 -77.3133 132 -76.0963 133 -75.9494 134 -75.5410 135 -75.7718
136 -77.1885 137 -75.8608 138 -76.0284 139 -76.0258 140 -75.8933
141 -77.1403 142 -76.6973 143 -76.4528 144 -76.0725 145 -75.9967
146 -37.9569 147 -38.1067 148 -37.6262 149 -37.6320 150 -37.7532
151 -37.7670 152 -37.4845 153 -37.5156 154 -37.7565 155 -37.6589
156 -38.4138 157 -38.2246 158 -37.2914 159 -37.4220 160 -36.9704
161 -37.2873 162 -37.3419 163 -37.4327 164 -37.5877 165 -37.4515
166 -38.2964 167 -38.1267 168 -37.2581 169 -37.7297 170 -37.4208
171 -37.4481 172 -37.6318 173 -37.7318 174 -38.0398 175 -37.8734
176 -38.1854 177 -38.2739 178 -37.2801 179 -37.6881 180 -37.3807
181 -37.2134 182 -37.8858 183 -38.1195 184 -38.1928 185 -37.7549
186 -38.3380 187 -38.3760 188 -37.7117 189 -37.7595 190 -37.6142
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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 -3804.97467 135.78508 -2973.03649 -195.40939 2261.56897 1107.26086
Hartree 6010.73039 9678.12302 6528.87156 -318.64412 1156.11092 203.70109
E(xc) -2772.13372 -2773.80749 -2771.76345 0.99173 5.79096 4.85773
Local -10837.96125-18534.05321-12245.37303 540.89044 -3346.79865 -1232.35086
n-local -1259.46764 -1258.11180 -1257.41181 -8.20530 0.07105 -5.06894
augment 137.11738 139.39087 140.85425 -0.36154 2.28651 0.26501
Kinetic 11609.12459 11697.47082 11661.28251 -16.98902 -80.87585 -75.01282
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.7505383 -19.3883310 -20.7620841 2.2728000 -1.8460772 3.6520585
in kB -14.1853562 -12.6447621 -13.5407020 1.4822842 -1.2039823 2.3818147
external PRESSURE = -13.4569401 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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0.402E+02 -.229E+02 0.276E+01 -.443E+02 0.263E+02 -.532E+01 0.416E+01 -.335E+01 0.255E+01 -.142E-03 0.381E-03 0.848E-03
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0.325E+02 -.258E+02 0.333E+02 -.328E+02 0.305E+02 -.370E+02 0.281E+00 -.470E+01 0.370E+01 0.940E-04 0.210E-03 0.529E-03
0.407E+02 -.274E+02 0.345E+02 -.451E+02 0.280E+02 -.384E+02 0.438E+01 -.598E+00 0.391E+01 -.640E-03 0.782E-03 0.870E-03
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0.454E+02 -.286E+02 -.233E+02 -.497E+02 0.302E+02 0.269E+02 0.432E+01 -.156E+01 -.357E+01 0.167E-03 0.636E-05 0.890E-04
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0.483E+02 0.329E+02 -.625E+01 -.530E+02 -.366E+02 0.648E+01 0.467E+01 0.363E+01 -.236E+00 -.594E-04 0.583E-04 -.400E-04
0.655E+02 0.178E+02 0.126E+02 -.696E+02 -.200E+02 -.164E+02 0.417E+01 0.218E+01 0.375E+01 0.318E-03 -.343E-03 -.506E-04
0.653E+02 0.123E+02 -.872E+01 -.708E+02 -.125E+02 0.103E+02 0.556E+01 0.237E+00 -.156E+01 0.156E-03 -.153E-03 0.343E-03
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0.114E+02 -.714E+01 0.424E+02 -.106E+02 0.744E+01 -.483E+02 -.757E+00 -.297E+00 0.588E+01 0.587E-03 -.566E-03 0.490E-04
0.483E+02 -.337E+02 0.471E+02 -.522E+02 0.365E+02 -.505E+02 0.383E+01 -.283E+01 0.333E+01 -.962E-04 -.205E-03 -.291E-03
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0.555E+02 0.321E+02 0.179E+02 -.604E+02 -.355E+02 -.180E+02 0.485E+01 0.338E+01 0.907E-01 -.884E-04 -.327E-04 -.259E-03
0.415E+02 0.310E+02 0.383E+02 -.448E+02 -.355E+02 -.407E+02 0.323E+01 0.445E+01 0.242E+01 0.353E-03 -.178E-03 0.203E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.368E-01 0.833E+00 -.510E-03 0.296E-03 0.734E-03
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0.681E+01 -.261E+02 -.577E+02 -.853E+01 0.278E+02 0.629E+02 0.171E+01 -.166E+01 -.517E+01 0.123E-03 -.343E-04 -.409E-04
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0.228E+02 0.497E+02 0.550E+02 -.229E+02 -.547E+02 -.580E+02 0.709E-01 0.503E+01 0.301E+01 -.704E-04 0.241E-03 -.301E-03
0.381E+02 0.214E+02 0.615E+02 -.416E+02 -.220E+02 -.661E+02 0.352E+01 0.630E+00 0.464E+01 -.381E-03 0.153E-03 -.216E-03
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0.379E+02 -.163E+02 -.447E+02 -.399E+02 0.176E+02 0.501E+02 0.209E+01 -.137E+01 -.533E+01 -.285E-03 0.360E-03 -.763E-03
0.441E+02 -.298E+02 -.180E+02 -.489E+02 0.329E+02 0.184E+02 0.482E+01 -.311E+01 -.431E+00 0.223E-04 -.353E-03 -.679E-03
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0.560E+02 0.267E+01 0.317E+02 -.616E+02 -.452E+01 -.360E+02 0.559E+01 0.185E+01 0.432E+01 0.304E-03 0.301E-04 0.145E-03
0.968E+01 -.183E+02 0.177E+02 -.126E+02 0.201E+02 -.225E+02 0.290E+01 -.183E+01 0.485E+01 0.293E-03 0.201E-03 0.400E-03
-----------------------------------------------------------------------------------------------
0.849E+01 0.439E+01 0.603E+02 0.853E-12 0.190E-11 0.728E-12 -.849E+01 -.440E+01 -.603E+02 -.228E-01 -.163E-01 0.569E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60423 6.02486 11.86651 0.018582 0.007090 0.008493
0.29787 6.72512 12.46629 0.024386 0.016274 0.013111
0.38296 8.00102 11.88952 0.011641 -0.013517 0.016738
12.77339 8.11647 10.85857 0.015111 -0.020988 0.024809
1.30614 8.94452 12.32605 0.004302 0.004433 0.004227
2.12026 8.52936 13.37394 -0.015191 -0.023065 -0.004640
2.04758 7.24516 0.46309 0.001490 0.012370 0.000244
1.14081 6.29194 0.01434 -0.001439 -0.007016 0.006589
2.89927 7.21435 1.68104 -0.013846 0.021852 -0.017415
3.01381 9.36002 0.74497 -0.008712 -0.013283 0.002976
3.66042 9.11391 3.11195 -0.007908 -0.000189 0.004900
4.59211 10.14043 3.25115 0.002050 0.012889 0.017391
4.67546 10.85548 4.44769 0.015932 0.019962 0.003505
3.82259 10.52573 5.49920 0.002063 0.000591 -0.009317
2.89681 9.48149 5.36825 0.002295 0.017174 0.012228
2.81659 8.77768 4.17963 -0.010098 0.006545 0.018661
4.46585 12.33664 7.01694 -0.009023 0.002730 -0.002130
5.85398 12.44232 7.05212 0.010456 0.002395 0.002187
6.43578 0.03554 7.62471 -0.000579 0.013820 0.011466
5.62666 1.04648 8.14887 -0.001625 0.002517 0.005756
4.23376 0.94615 8.07033 0.003926 0.016986 0.009756
3.65942 13.36051 7.50263 0.016086 -0.005446 -0.004918
7.18044 2.08096 9.84593 -0.002340 -0.001731 0.003011
7.29791 3.45269 10.41624 0.007118 0.005735 0.008151
6.33762 4.26456 9.80470 0.001923 -0.014499 -0.007796
5.65123 3.46417 8.76469 0.016752 -0.015112 0.014690
6.13493 5.59646 10.15623 0.011297 0.009874 0.001860
7.01040 6.08390 11.12002 -0.004245 -0.009431 -0.014059
7.99077 5.27957 11.70708 0.006905 0.018016 0.001518
8.15823 3.93386 11.39924 -0.009731 -0.011956 -0.014516
8.84528 6.13765 12.55963 -0.021142 0.012495 -0.019948
7.20289 7.47930 11.60176 0.006322 0.005581 -0.008854
9.26390 8.60100 12.54791 0.000623 -0.000215 -0.006180
10.26785 8.54661 0.05174 -0.012430 -0.015524 0.000098
11.25484 9.52309 0.08499 -0.001596 -0.004951 -0.002098
11.22315 10.57955 12.64945 -0.003530 -0.002466 0.003976
10.18604 10.68151 11.72243 -0.003845 -0.000656 -0.015060
9.20818 9.69266 11.66490 0.004339 -0.010637 0.000903
12.57958 12.02863 0.42531 -0.006783 -0.006230 0.008871
0.44881 12.16304 0.80004 0.001620 -0.002851 -0.005953
0.76779 12.56449 2.10340 -0.000544 -0.005523 -0.007300
13.20826 12.86532 2.99586 0.004816 -0.002618 -0.003587
11.87435 12.84029 2.56584 0.001497 -0.003536 0.000551
11.55510 12.40878 1.29456 -0.001526 0.001456 0.000898
12.55878 12.38264 5.29135 0.004236 0.006005 -0.001164
12.61213 13.09878 6.57145 0.001468 0.009550 0.001468
0.19278 0.48389 6.50406 0.001501 0.001599 -0.000164
0.67449 0.53612 5.07906 -0.016550 -0.015185 0.003645
0.61091 1.17789 7.63667 -0.005576 0.001913 0.010647
13.31402 0.97258 8.78720 -0.001484 0.001147 -0.014183
12.15259 0.20476 8.76558 0.008426 0.008257 -0.000116
11.78942 12.95779 7.67757 -0.006243 -0.004286 -0.002065
11.45910 0.31021 10.06203 0.009333 -0.003240 -0.002665
0.04632 1.50061 10.19982 0.022451 -0.034328 0.000386
11.92391 1.48265 12.21736 0.004052 -0.001113 -0.003180
10.57413 1.49455 12.61618 -0.000583 0.003277 -0.001142
10.20921 1.94064 0.41466 -0.003469 0.003087 -0.000254
11.18067 2.40785 1.30157 -0.002254 0.001110 -0.006104
12.52611 2.37479 0.92639 -0.002392 0.003690 0.008981
12.89895 1.90390 13.14107 -0.001301 0.000880 -0.000078
9.78513 3.40338 3.06216 -0.003798 0.007223 -0.004927
8.83818 4.05138 2.26156 -0.005138 0.003016 0.000020
7.77387 4.73696 2.85493 -0.006898 0.003491 -0.002802
7.64468 4.78127 4.24199 -0.000592 -0.004443 -0.002325
8.58688 4.11506 5.03911 -0.001422 0.000465 -0.001051
9.64492 3.42630 4.45827 0.006019 -0.003276 -0.002301
5.41120 5.41073 5.41196 -0.014943 -0.021297 -0.009703
5.13586 6.55356 6.35854 -0.007196 0.014137 0.012324
6.24493 7.40843 6.34538 -0.002032 -0.009354 -0.006812
7.18877 6.91728 5.31611 0.001287 0.001141 0.000377
6.38990 8.49116 7.20995 -0.009663 0.006521 0.007259
5.32062 8.70264 8.07011 0.000904 -0.004314 -0.013543
4.16611 7.91788 8.03301 0.001017 0.008808 0.001871
4.04280 6.81056 7.18889 -0.001221 -0.002671 -0.004961
3.16331 8.54742 8.94262 0.004921 0.005091 -0.003883
5.12328 9.80564 9.04243 -0.004620 0.007732 -0.000960
3.06179 10.84458 10.01337 -0.002808 0.001404 -0.004282
1.69712 11.00224 9.74532 0.000541 -0.015889 -0.012637
1.02850 12.17370 10.09356 0.004171 0.008947 -0.001186
1.73213 13.25586 10.63087 -0.003295 0.010200 -0.001245
3.06206 13.05471 11.01844 -0.001888 0.010379 0.000958
3.71978 11.85632 10.73650 -0.009752 -0.013562 -0.014133
1.49210 3.65907 10.05269 -0.006672 -0.017994 -0.006078
0.09301 3.07632 10.20196 -0.002115 0.023631 -0.012350
12.56684 3.60916 9.21424 -0.003402 -0.002596 0.001690
12.96302 4.33126 8.13938 -0.002167 0.001051 0.003408
0.90262 4.55359 7.86344 -0.003240 0.002871 -0.016833
1.85816 4.20645 8.75543 0.003946 0.001965 -0.009175
11.07733 5.90713 7.93047 0.008737 -0.009105 0.003746
10.87041 7.03537 7.01479 0.004097 -0.007188 0.010384
11.51504 6.75043 5.80234 0.000604 0.006532 -0.011836
12.30164 5.50342 5.98931 -0.004283 -0.001801 0.007047
11.38972 7.57856 4.68806 -0.007840 0.005707 0.011273
10.63232 8.72725 4.90230 -0.000000 0.003408 0.001043
10.11014 9.05844 6.15459 -0.004597 0.005108 0.008266
10.18779 8.21913 7.25516 0.005329 0.012377 -0.021779
9.33662 10.31088 6.03201 -0.008764 0.006723 0.002403
10.10132 9.71620 3.92431 -0.004374 -0.001227 0.014552
8.61834 11.75193 4.15005 -0.001538 -0.009603 0.001308
7.82165 11.64420 3.00457 0.015185 -0.020271 0.008947
7.02861 12.71646 2.59232 0.011564 -0.009416 0.011484
7.03269 0.36593 3.33818 -0.003074 0.007835 -0.005243
7.87416 0.48835 4.44962 -0.003043 -0.000711 -0.001752
8.66590 12.96466 4.85173 0.002011 -0.019212 -0.007754
5.58356 1.73314 1.94523 0.004844 -0.008248 -0.010158
4.39742 2.46622 2.05109 0.014811 -0.005532 0.011762
3.75688 2.88107 0.88581 0.001868 -0.003529 0.015542
4.27950 2.56110 13.09984 -0.001563 -0.004577 0.010323
5.46184 1.82617 13.01796 0.003090 -0.010419 0.005523
6.13275 1.41894 0.70001 0.006750 -0.006626 -0.001880
12.06273 6.91908 10.95241 -0.000056 -0.010047 0.005884
3.39668 8.53464 1.83917 0.000293 0.005485 -0.002054
6.18523 2.16276 8.83487 0.002647 -0.005781 0.011884
8.40842 7.47529 12.35086 0.000868 0.009772 -0.003659
13.38911 13.08104 4.39451 -0.002018 -0.003402 -0.004974
12.28243 1.06194 10.90212 -0.006568 -0.006183 -0.006999
6.72259 5.66216 4.90166 -0.006966 0.006121 -0.000328
3.76472 9.71767 9.47663 -0.002329 0.009282 0.001090
12.04656 5.07152 7.33726 -0.001332 0.006025 -0.002401
9.31326 10.62969 4.66924 -0.012933 0.000847 0.003177
3.78397 11.16084 6.71694 0.013473 0.016197 0.002217
12.18319 4.90105 12.10964 -0.002326 -0.005594 -0.009382
12.52888 9.02265 10.07481 -0.004934 0.002598 -0.006126
3.10146 6.28321 2.44525 -0.001144 0.011695 0.006998
3.31840 10.53376 0.60400 0.007865 0.003851 0.009044
12.25222 11.52524 12.64331 0.005256 0.005394 -0.008263
7.76503 1.06801 10.18927 -0.006056 -0.001378 -0.001869
4.79570 3.83888 7.97441 0.007108 0.000494 0.009350
9.76169 5.78067 13.28226 0.000422 -0.013148 -0.007634
6.48671 8.44713 11.39267 0.014726 -0.001510 -0.011180
10.93180 2.78577 2.61355 -0.004993 0.002708 0.005400
11.95109 11.34790 5.05143 -0.000038 -0.000335 -0.003926
1.50151 1.27386 4.57555 0.007837 -0.001098 -0.003015
10.35341 13.37903 10.31695 0.003704 -0.005265 0.000690
2.25387 3.73214 11.02327 0.008870 -0.011560 -0.002113
1.23543 1.01115 10.83371 -0.015411 0.003858 -0.012505
4.71073 4.46261 5.12345 0.009732 0.014479 0.002710
8.18244 7.47595 4.87171 -0.021598 -0.006373 0.015420
2.02486 8.14783 9.15822 0.012511 0.002756 -0.008448
5.93747 10.64425 9.38197 -0.011076 0.001260 -0.001718
6.20491 1.43961 3.14706 0.011005 -0.003647 0.008831
10.52270 5.69829 9.00827 0.004126 0.008342 -0.004411
13.04908 4.93842 5.21071 0.002018 -0.000344 -0.001573
8.78227 10.92830 6.93819 0.002936 -0.006788 -0.012155
10.24296 9.73606 2.71659 0.001489 0.002487 0.008994
1.34622 9.95258 11.91853 0.003907 -0.005649 0.002587
1.04746 5.30432 0.46729 0.001355 0.005723 0.001387
5.22751 10.41153 2.41091 0.003035 -0.000714 -0.003809
5.38337 11.67727 4.54043 0.001544 -0.001849 -0.002135
2.21821 9.26127 6.19353 0.012891 0.015074 -0.007134
2.07735 7.98504 4.06617 -0.004382 0.000880 0.006026
6.49917 11.63720 6.70785 0.008527 -0.001466 0.000061
7.52009 0.08946 7.71015 -0.007865 0.008390 0.013099
3.60630 1.72720 8.49287 0.001070 0.011011 0.008896
2.58180 13.21879 7.49659 -0.004092 0.004823 -0.000542
5.37255 6.21406 9.68437 -0.000605 0.009944 -0.006042
8.93637 3.32733 11.86225 0.004327 -0.013483 0.003106
10.29282 7.73736 0.77359 -0.002384 -0.003759 -0.007858
12.03039 9.47876 0.84808 -0.003678 -0.001106 0.005546
10.14060 11.53178 11.04490 0.000351 0.007664 -0.009700
8.40459 9.78410 10.93444 0.015154 -0.012502 -0.000552
1.24672 11.90387 0.10391 -0.003563 -0.006662 0.005006
1.81045 12.59867 2.42116 -0.001823 -0.000158 0.000390
11.07707 13.13333 3.24835 -0.001776 0.003087 -0.001850
10.51548 12.33963 0.97774 -0.000540 -0.002179 -0.001160
1.47341 1.84244 7.60444 -0.004466 -0.003584 -0.001613
10.92843 12.28784 7.71062 -0.003113 -0.003809 -0.002256
9.80729 1.12070 11.94029 -0.002950 -0.000306 -0.003482
9.16129 1.90128 0.71079 -0.001028 0.000065 -0.002763
13.28534 2.69440 1.64224 -0.004549 -0.001536 -0.000685
0.48648 1.86561 12.88607 -0.003433 -0.000603 -0.000273
8.96827 4.08803 1.18303 -0.009026 0.002880 0.005370
7.05808 5.27165 2.22879 -0.003290 0.007393 0.005652
8.49810 4.16078 6.12702 -0.001517 0.003117 -0.001714
10.39290 2.92001 5.07053 -0.001704 0.000960 -0.000846
7.26382 9.14190 7.21512 0.001368 0.010130 0.005187
3.14766 6.19242 7.17343 -0.001018 -0.001560 -0.001150
1.12006 10.20083 9.29091 -0.003818 -0.001329 -0.002697
13.42990 12.19612 9.93291 -0.008823 0.002304 -0.007325
3.59288 0.31730 11.53438 0.001438 0.004626 -0.003068
4.75934 11.73956 11.03170 -0.009130 -0.008420 -0.011387
13.23070 3.37677 11.21087 -0.003732 0.004473 0.006927
11.51016 3.44407 9.42123 -0.000384 -0.000630 -0.004607
1.17700 5.03406 6.92380 -0.002395 -0.001117 -0.000583
2.91049 4.42398 8.57767 0.003713 -0.006959 -0.009188
11.82300 7.32919 3.71903 0.001122 -0.002967 -0.004643
9.73859 8.46371 8.21735 -0.013290 0.007170 0.019243
7.79706 10.70702 2.44886 0.002767 -0.003761 0.007057
6.37435 12.60104 1.72962 -0.001862 -0.001601 -0.005462
7.86190 1.42503 5.00214 0.008400 0.020665 0.017138
9.29585 13.06215 5.73380 0.000757 -0.012003 0.000464
4.00939 2.71604 3.03994 0.009481 -0.004041 -0.003179
2.83912 3.46610 0.96368 0.001696 0.006152 0.007325
5.87977 1.55005 12.04952 -0.001846 -0.002913 0.005092
7.06908 0.86781 0.62155 -0.005024 -0.005221 -0.001809
11.27936 6.66624 10.34244 -0.015955 -0.009778 -0.012272
3.76026 2.88803 12.20094 -0.003720 -0.000679 0.001539
-----------------------------------------------------------------------------------
total drift: -0.026054 -0.027357 0.040974
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6272347509 eV
energy without entropy= -1428.6764689108 energy(sigma->0) = -1428.64364614
d Force = 0.5417250E-03[ 0.428E-03, 0.656E-03] d Energy = 0.5481436E-03-0.642E-05
d Force =-0.6222869E+00[-0.623E+00,-0.622E+00] d Ewald =-0.6222858E+00-0.105E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000548 1 .order -0.000542 -0.000656 -0.000428
(g-gl).g = 0.314E-02 g.g = 0.313E-02 gl.gl = 0.266E-02
g(Force) = 0.313E-02 g(Stress)= 0.000E+00 ortho = 0.859E-04
gamma = 1.18384
trial = 0.20276
opt step = 0.58330 (harmonic = 0.58330) maximal distance =0.00226215
next E = -1428.627630 (d E = -0.00094)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6569425E-04 (-0.2822575E-01)
number of electron 692.0000082 magnetization
augmentation part 29.4960553 magnetization
free energy = -0.142862717629E+04 energy without entropy= -0.142867638172E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.4950944E-03 (-0.6099175E-03)
number of electron 692.0000082 magnetization
augmentation part 29.4952670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
0.9613
free energy = -0.142862767139E+04 energy without entropy= -0.142867684020E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.2502919E-04 (-0.1617748E-04)
number of electron 692.0000082 magnetization
augmentation part 29.4954581 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
0.9982 1.9815
free energy = -0.142862764636E+04 energy without entropy= -0.142867680699E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.2762885E-05 (-0.6761941E-05)
number of electron 692.0000082 magnetization
augmentation part 29.4954581 magnetization
free energy = -0.142862764359E+04 energy without entropy= -0.142867676073E+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 -55.2394 3 -55.2580 4 -57.1744 5 -55.1028
6 -55.3065 7 -55.3243 8 -55.2072 9 -57.2499 10 -57.2681
11 -55.3617 12 -54.4437 13 -54.3241 14 -55.8774 15 -54.3834
16 -54.4952 17 -55.6947 18 -54.2704 19 -54.3748 20 -55.4247
21 -54.4231 22 -54.2604 23 -57.4374 24 -55.5471 25 -55.5449
26 -57.4822 27 -55.4446 28 -55.5519 29 -55.5190 30 -55.3664
31 -57.4142 32 -57.4630 33 -55.3409 34 -54.1381 35 -54.0884
36 -55.4480 37 -53.9014 38 -54.1626 39 -55.5915 40 -54.1575
41 -54.3231 42 -55.2703 43 -54.2825 44 -54.1414 45 -57.3194
46 -55.3471 47 -55.4277 48 -57.3114 49 -55.2967 50 -55.4973
51 -55.2697 52 -55.2150 53 -56.9597 54 -57.5116 55 -55.3920
56 -54.2223 57 -54.3096 58 -55.7195 59 -54.1971 60 -54.2928
61 -55.9954 62 -54.4005 63 -54.5756 64 -55.4226 65 -54.6804
66 -54.5239 67 -57.2311 68 -55.4091 69 -55.4081 70 -57.2972
71 -55.2487 72 -55.3539 73 -55.4028 74 -55.3312 75 -57.3422
76 -57.1893 77 -55.3312 78 -54.1882 79 -54.2429 80 -55.7694
81 -54.1545 82 -54.2092 83 -56.4662 84 -55.0534 85 -55.0496
86 -56.0632 87 -55.1950 88 -54.6338 89 -57.8821 90 -55.6129
91 -55.6199 92 -57.7314 93 -55.4274 94 -55.4569 95 -55.4370
96 -55.4128 97 -57.3626 98 -57.3083 99 -55.4711 100 -54.5610
101 -54.4484 102 -55.8804 103 -54.3307 104 -54.5414 105 -55.4792
106 -53.8092 107 -53.8665 108 -53.6677 109 -53.9948 110 -54.0607
111 -70.2777 112 -70.6254 113 -70.9167 114 -70.8798 115 -70.6978
116 -70.5789 117 -70.6049 118 -70.7054 119 -71.1989 120 -70.8047
121 -77.2632 122 -75.8465 123 -75.8172 124 -75.9472 125 -76.0044
126 -76.8726 127 -76.1077 128 -76.1978 129 -76.1488 130 -76.1664
131 -77.3137 132 -76.0980 133 -75.9436 134 -75.5411 135 -75.7704
136 -77.1892 137 -75.8626 138 -76.0307 139 -76.0247 140 -75.8942
141 -77.1406 142 -76.6987 143 -76.4519 144 -76.0751 145 -75.9947
146 -37.9543 147 -38.1029 148 -37.6252 149 -37.6307 150 -37.7538
151 -37.7651 152 -37.4829 153 -37.5164 154 -37.7559 155 -37.6594
156 -38.4148 157 -38.2250 158 -37.2905 159 -37.4226 160 -36.9696
161 -37.2894 162 -37.3408 163 -37.4321 164 -37.5880 165 -37.4522
166 -38.2956 167 -38.1262 168 -37.2581 169 -37.7309 170 -37.4209
171 -37.4490 172 -37.6322 173 -37.7321 174 -38.0408 175 -37.8730
176 -38.1853 177 -38.2733 178 -37.2789 179 -37.6890 180 -37.3809
181 -37.2176 182 -37.8865 183 -38.1199 184 -38.1925 185 -37.7503
186 -38.3404 187 -38.3779 188 -37.7108 189 -37.7598 190 -37.6132
191 -37.8284 192 -36.8959 193 -37.0531 194 -37.3467 195 -37.5841
196 -39.8613 197 -36.8291
E-fermi : -0.4081 XC(G=0): -7.3492 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9874 2.00000
2 -22.6394 2.00000
3 -22.6366 2.00000
4 -22.6213 2.00000
5 -22.6194 2.00000
6 -22.5727 2.00000
7 -22.5519 2.00000
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29 -19.8609 2.00000
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63 -14.7501 2.00000
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93 -11.9550 2.00000
94 -11.7446 2.00000
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98 -11.4497 2.00000
99 -11.3254 2.00000
100 -11.1995 2.00000
101 -11.1671 2.00000
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104 -10.9918 2.00000
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106 -10.8988 2.00000
107 -10.8332 2.00000
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109 -10.6474 2.00000
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111 -10.5477 2.00000
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114 -10.3784 2.00000
115 -10.3359 2.00000
116 -10.2694 2.00000
117 -10.2662 2.00000
118 -10.2014 2.00000
119 -10.1874 2.00000
120 -10.0987 2.00000
121 -10.0571 2.00000
122 -10.0063 2.00000
123 -9.9214 2.00000
124 -9.8038 2.00000
125 -9.7142 2.00000
126 -9.5748 2.00000
127 -9.4760 2.00000
128 -9.4198 2.00000
129 -9.3336 2.00000
130 -9.2212 2.00000
131 -9.1748 2.00000
132 -9.1164 2.00000
133 -9.0981 2.00000
134 -9.0425 2.00000
135 -8.9471 2.00000
136 -8.8614 2.00000
137 -8.8179 2.00000
138 -8.8012 2.00000
139 -8.7901 2.00000
140 -8.7082 2.00000
141 -8.6954 2.00000
142 -8.4668 2.00000
143 -8.4027 2.00000
144 -8.3479 2.00000
145 -8.2850 2.00000
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147 -8.1050 2.00000
148 -8.0757 2.00000
149 -8.0066 2.00000
150 -7.9015 2.00000
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152 -7.8362 2.00000
153 -7.7937 2.00000
154 -7.7825 2.00000
155 -7.7065 2.00000
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157 -7.6212 2.00000
158 -7.5708 2.00000
159 -7.5274 2.00000
160 -7.4187 2.00000
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162 -7.3430 2.00000
163 -7.2959 2.00000
164 -7.2141 2.00000
165 -7.1961 2.00000
166 -7.1609 2.00000
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168 -7.1226 2.00000
169 -7.1154 2.00000
170 -7.0997 2.00000
171 -7.0553 2.00000
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173 -7.0228 2.00000
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175 -6.9626 2.00000
176 -6.9362 2.00000
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180 -6.8199 2.00000
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183 -6.7473 2.00000
184 -6.7399 2.00000
185 -6.6898 2.00000
186 -6.6853 2.00000
187 -6.6611 2.00000
188 -6.6375 2.00000
189 -6.5885 2.00000
190 -6.5717 2.00000
191 -6.5236 2.00000
192 -6.4790 2.00000
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196 -6.3817 2.00000
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198 -6.3550 2.00000
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200 -6.2948 2.00000
201 -6.2691 2.00000
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203 -6.1944 2.00000
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206 -6.1279 2.00000
207 -6.1024 2.00000
208 -6.0967 2.00000
209 -6.0511 2.00000
210 -6.0242 2.00000
211 -6.0052 2.00000
212 -5.9945 2.00000
213 -5.9504 2.00000
214 -5.9425 2.00000
215 -5.9179 2.00000
216 -5.9029 2.00000
217 -5.8902 2.00000
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219 -5.8486 2.00000
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221 -5.7970 2.00000
222 -5.7676 2.00000
223 -5.7556 2.00000
224 -5.7118 2.00000
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234 -5.4617 2.00000
235 -5.4478 2.00000
236 -5.3991 2.00000
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239 -5.3274 2.00000
240 -5.3069 2.00000
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242 -5.2548 2.00000
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244 -5.2099 2.00000
245 -5.1891 2.00000
246 -5.1802 2.00000
247 -5.1191 2.00000
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250 -5.0788 2.00000
251 -5.0559 2.00000
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255 -4.9376 2.00000
256 -4.9215 2.00000
257 -4.8535 2.00000
258 -4.8411 2.00000
259 -4.8166 2.00000
260 -4.7836 2.00000
261 -4.7687 2.00000
262 -4.7412 2.00000
263 -4.6938 2.00000
264 -4.6399 2.00000
265 -4.6272 2.00000
266 -4.5604 2.00000
267 -4.4936 2.00000
268 -4.4010 2.00000
269 -4.3439 2.00000
270 -4.3148 2.00000
271 -4.2925 2.00000
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276 -3.9931 2.00000
277 -3.9891 2.00000
278 -3.8684 2.00000
279 -3.8157 2.00000
280 -3.7139 2.00000
281 -3.6082 2.00000
282 -3.5655 2.00000
283 -3.4530 2.00000
284 -3.4435 2.00000
285 -3.4246 2.00000
286 -3.4096 2.00000
287 -3.2709 2.00000
288 -3.1369 2.00000
289 -3.0630 2.00000
290 -2.9879 2.00000
291 -2.9332 2.00000
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295 -2.8499 2.00000
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300 -2.6822 2.00000
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342 -0.9025 2.00262
343 -0.7314 2.04462
344 -0.6580 2.07073
345 -0.5666 1.97636
346 -0.5441 1.90568
347 0.4918 -0.00000
348 0.5913 -0.00000
349 0.7860 -0.00000
350 0.8449 -0.00000
351 1.0203 -0.00000
352 1.1447 -0.00000
353 1.5996 -0.00000
354 1.6163 -0.00000
355 1.7676 -0.00000
356 1.7922 -0.00000
357 1.8456 -0.00000
358 1.9109 -0.00000
359 1.9267 -0.00000
360 2.1139 -0.00000
361 2.1736 -0.00000
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395 4.8614 -0.00000
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397 4.9531 0.00000
398 4.9817 0.00000
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400 5.0278 0.00000
401 5.0419 0.00000
402 5.0874 0.00000
403 5.0951 0.00000
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405 5.2152 0.00000
406 5.2429 0.00000
407 5.3671 0.00000
408 5.4113 0.00000
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424 6.3505 0.00000
425 6.3542 0.00000
426 6.4254 0.00000
427 6.5044 0.00000
428 6.5570 0.00000
429 6.5898 0.00000
430 6.6649 0.00000
431 6.6907 0.00000
432 6.7077 0.00000
433 6.7214 0.00000
434 6.7746 0.00000
435 6.7891 0.00000
436 6.8402 0.00000
437 6.8731 0.00000
438 6.9063 0.00000
439 6.9296 0.00000
440 6.9866 0.00000
441 6.9982 0.00000
442 7.0204 0.00000
443 7.0708 0.00000
444 7.1198 0.00000
445 7.1363 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 -18.583 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
9.118 -4.353 -0.452 -0.030 -0.311 -0.105 -0.003 -0.069
-4.353 2.230 0.286 0.052 0.239 0.067 0.003 0.045
-0.452 0.286 1.887 -0.198 0.246 0.204 -0.039 0.035
-0.030 0.052 -0.198 1.396 0.209 -0.039 0.118 0.027
-0.311 0.239 0.246 0.209 1.526 0.034 0.027 0.130
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 0.003 -0.039 0.118 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 -3802.93741 136.54986 -2974.66848 -194.57858 2260.94452 1107.77731
Hartree 6012.19101 9679.25912 6527.68896 -318.13065 1155.49590 204.02542
E(xc) -2772.10905 -2773.78723 -2771.74084 0.99306 5.78961 4.85855
Local -10841.32256-18536.12538-12242.59407 539.59775 -3345.52251 -1233.20870
n-local -1259.40885 -1258.12655 -1257.35135 -8.21280 0.05115 -5.06223
augment 137.11364 139.40650 140.85389 -0.36107 2.28936 0.26553
Kinetic 11608.76932 11697.79225 11661.02444 -17.01244 -80.71291 -75.06288
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8895375 -19.2170522 -20.9730601 2.2952655 -1.6648806 3.5930099
in kB -14.2760092 -12.5330567 -13.6782972 1.4969358 -1.0858087 2.3433041
external PRESSURE = -13.4957877 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.829E+01 0.428E+01 0.603E+02 0.359E-12 0.149E-11 0.476E-12 -.832E+01 -.432E+01 -.602E+02 0.187E-03 0.728E-02 -.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60465 6.02471 11.86658 0.012273 -0.003753 0.010292
0.29800 6.72485 12.46680 0.025856 0.021501 0.008605
0.38307 8.00081 11.88981 0.009565 -0.018035 0.015965
12.77366 8.11593 10.85901 -0.004093 0.013482 -0.010906
1.30605 8.94442 12.32589 0.018771 0.018319 0.012422
2.12049 8.52943 13.37403 -0.018357 -0.023798 -0.005692
2.04786 7.24525 0.46339 0.001391 0.011779 0.001734
1.14099 6.29172 0.01478 0.003235 -0.015926 0.016730
2.89943 7.21512 1.68173 -0.013767 -0.022907 0.006121
3.01402 9.36022 0.74540 -0.016564 0.000638 -0.012680
3.66018 9.11445 3.11256 -0.006256 0.000299 0.003772
4.59224 10.14081 3.25140 0.004851 0.009944 0.004973
4.67570 10.85595 4.44789 0.038363 0.032916 -0.018582
3.82290 10.52642 5.49867 -0.004422 0.014141 0.034937
2.89705 9.48247 5.36861 -0.009026 0.007688 0.017266
2.81634 8.77825 4.18037 -0.016813 -0.003983 0.010937
4.46614 12.33723 7.01693 0.002711 0.025819 0.005098
5.85465 12.44316 7.05242 -0.002521 -0.010184 -0.001946
6.43613 0.03601 7.62545 -0.009372 0.018954 0.011143
5.62629 1.04668 8.14941 0.014018 0.004838 0.008600
4.23360 0.94702 8.07095 -0.004710 -0.003365 -0.002487
3.65951 13.36124 7.50266 0.032871 -0.003996 -0.002169
7.18042 2.08113 9.84640 -0.000617 0.004655 0.007449
7.29816 3.45280 10.41653 0.004567 0.006130 0.005389
6.33792 4.26475 9.80486 -0.004429 -0.032363 -0.020065
5.65140 3.46379 8.76503 -0.009883 0.005462 -0.008302
6.13480 5.59653 10.15535 0.022344 0.016467 0.015626
7.01083 6.08379 11.11893 -0.010334 -0.008616 -0.012766
7.99088 5.27938 11.70640 0.013077 0.028958 0.010455
8.15867 3.93369 11.39955 -0.017535 -0.014391 -0.022885
8.84529 6.13775 12.55874 0.017621 -0.002379 0.012574
7.20323 7.47919 11.60052 0.023822 -0.018062 -0.006694
9.26470 8.60056 12.54743 -0.015632 -0.000662 -0.014802
10.26790 8.54599 0.05171 -0.006536 -0.012507 0.003289
11.25461 9.52272 0.08504 -0.003941 -0.001175 -0.006710
11.22275 10.57905 12.64916 0.003593 -0.000293 0.012879
10.18584 10.68118 11.72190 -0.003176 0.003833 -0.017238
9.20830 9.69211 11.66422 0.010330 -0.012275 0.008083
12.57947 12.02829 0.42524 -0.007385 -0.009005 0.013377
0.44871 12.16247 0.80019 0.003814 -0.000971 -0.010659
0.76777 12.56425 2.10345 -0.003705 -0.004835 -0.007450
13.20814 12.86530 2.99596 0.008450 -0.004662 -0.018778
11.87419 12.84020 2.56575 0.008896 -0.004247 0.000799
11.55505 12.40838 1.29448 0.000941 0.007731 0.007468
12.55881 12.38256 5.29126 0.006973 0.017141 0.002941
12.61209 13.09876 6.57130 0.000199 0.013048 0.003097
0.19268 0.48402 6.50371 0.000992 -0.001476 0.005701
0.67432 0.53572 5.07889 0.021082 0.019600 -0.018104
0.61108 1.17796 7.63639 -0.007813 0.001622 0.007298
13.31393 0.97267 8.78678 0.003211 -0.000479 -0.010047
12.15254 0.20487 8.76518 0.001600 0.012560 0.014941
11.78915 12.95801 7.67742 -0.007007 -0.012667 -0.009193
11.45916 0.31016 10.06214 0.010502 -0.007646 -0.007949
0.04646 1.50017 10.19965 0.018895 -0.021780 -0.006280
11.92372 1.48280 12.21731 0.006106 -0.001811 -0.004931
10.57385 1.49478 12.61608 0.004951 0.000831 -0.002793
10.20896 1.94082 0.41454 0.001132 0.001701 -0.002537
11.18050 2.40784 1.30140 -0.008601 0.005717 0.001296
12.52587 2.37485 0.92632 0.001083 0.003538 0.009883
12.89879 1.90404 13.14099 -0.004504 -0.001077 0.000054
9.78475 3.40372 3.06220 -0.005179 0.008932 -0.013091
8.83770 4.05183 2.26147 -0.000872 -0.002460 0.009969
7.77340 4.73740 2.85485 -0.001046 0.002032 0.002492
7.64466 4.78170 4.24194 -0.008007 -0.008234 0.005196
8.58663 4.11521 5.03921 0.000726 0.002748 -0.011733
9.64474 3.42658 4.45831 0.005748 -0.004814 -0.002983
5.41104 5.41076 5.41210 0.006980 0.022963 0.010381
5.13567 6.55360 6.35893 -0.010341 0.014531 0.012390
6.24473 7.40842 6.34574 0.004652 -0.010591 -0.015541
7.18886 6.91753 5.31648 -0.026892 -0.021704 0.005876
6.39006 8.49139 7.20959 -0.020003 0.013652 0.023476
5.32045 8.70294 8.06969 0.002009 -0.001530 -0.012477
4.16588 7.91819 8.03264 -0.003759 0.013740 0.011678
4.04235 6.81058 7.18911 0.004857 -0.001886 -0.010207
3.16295 8.54793 8.94243 0.005862 0.003691 -0.004747
5.12302 9.80609 9.04210 -0.007045 0.000902 -0.006699
3.06092 10.84477 10.01272 0.012773 -0.004273 -0.002407
1.69642 11.00207 9.74465 -0.004469 -0.010893 -0.010110
1.02816 12.17372 10.09285 0.010873 0.014185 0.004622
1.73232 13.25573 10.63030 -0.014999 0.013235 -0.003250
3.06216 13.05440 11.01772 -0.000232 0.015598 0.005616
3.71966 11.85597 10.73574 -0.024825 -0.007493 -0.013385
1.49181 3.65821 10.05211 0.005590 -0.008542 -0.011276
0.09300 3.07614 10.20132 -0.010393 0.016194 -0.007340
12.56660 3.60904 9.21387 -0.000013 -0.000290 0.000167
12.96287 4.33145 8.13916 -0.005400 -0.000341 0.003426
0.90235 4.55335 7.86292 0.004477 0.004101 -0.009232
1.85802 4.20600 8.75486 0.009863 0.002899 -0.011325
11.07747 5.90779 7.93081 0.009827 -0.003533 -0.011964
10.87038 7.03587 7.01484 0.001754 -0.011721 0.020628
11.51493 6.75090 5.80246 0.003023 0.003470 -0.013970
12.30144 5.50408 5.98952 0.001906 -0.004778 -0.007013
11.38974 7.57857 4.68788 -0.012193 0.008216 0.021463
10.63240 8.72695 4.90272 -0.010137 0.021447 -0.007677
10.11027 9.05820 6.15499 -0.013918 0.016518 0.009173
10.18735 8.21920 7.25578 0.014013 0.011759 -0.034645
9.33637 10.31069 6.03269 0.004986 -0.006570 -0.027925
10.10111 9.71637 3.92478 0.002701 -0.008327 -0.002770
8.61795 11.75167 4.14994 0.015806 -0.020097 0.015434
7.82173 11.64351 3.00446 0.009569 -0.018944 0.003155
7.02900 12.71592 2.59247 0.011487 0.003974 0.019510
7.03318 0.36566 3.33883 0.002458 -0.013821 -0.019487
7.87489 0.48803 4.45015 -0.003124 -0.001355 -0.000004
8.66640 12.96398 4.85219 -0.010589 -0.010364 -0.017785
5.58401 1.73259 1.94522 0.003940 -0.011619 0.009187
4.39790 2.46566 2.05131 0.010421 0.000379 0.022854
3.75718 2.88084 0.88621 -0.003716 0.000506 0.022778
4.27961 2.56075 13.10022 -0.004839 -0.002889 0.007103
5.46183 1.82560 13.01822 0.003545 -0.008748 0.000004
6.13276 1.41818 0.70031 0.019794 -0.009387 -0.022992
12.06271 6.91892 10.95261 0.003678 -0.016733 0.010386
3.39634 8.53520 1.83980 0.005400 0.007242 -0.000084
6.18513 2.16259 8.83543 0.004890 -0.000226 0.014568
8.40919 7.47510 12.34966 -0.011862 0.011683 -0.004910
13.38918 13.08119 4.39426 -0.010265 -0.011848 0.004838
12.28248 1.06189 10.90204 -0.005695 -0.006841 -0.005722
6.72217 5.66200 4.90212 0.015084 0.019288 -0.007834
3.76417 9.71827 9.47621 0.008389 0.000010 -0.004421
12.04672 5.07247 7.33732 0.000711 -0.006258 0.006071
9.31294 10.62948 4.66921 -0.013260 -0.002978 0.026360
3.78439 11.16212 6.71694 0.006021 -0.012659 -0.020182
12.18410 4.90057 12.10940 -0.003745 -0.000719 -0.009978
12.52855 9.02224 10.07463 0.009085 -0.026082 0.023802
3.10161 6.28373 2.44673 -0.008717 0.049428 -0.026964
3.31831 10.53415 0.60373 0.008658 -0.009094 0.015420
12.25193 11.52482 12.64348 0.005732 0.005049 -0.016174
7.76543 1.06880 10.19049 -0.004957 -0.014088 -0.005895
4.79546 3.83851 7.97426 0.040159 -0.011811 0.039537
9.76206 5.78100 13.28227 -0.040034 -0.004350 -0.040729
6.48679 8.44622 11.39082 0.003534 0.023396 -0.008864
10.93139 2.78600 2.61343 -0.002870 0.000731 0.002863
11.95098 11.34805 5.05159 -0.003377 -0.010546 -0.009411
1.50207 1.27360 4.57515 -0.024756 -0.028486 0.017768
10.35378 13.37848 10.31769 0.005658 -0.001495 -0.005750
2.25401 3.73070 11.02247 0.004671 -0.008974 -0.002987
1.23569 1.01149 10.83312 -0.012337 -0.011372 -0.011580
4.71039 4.46361 5.12397 -0.022680 -0.035961 -0.014851
8.18229 7.47586 4.87202 -0.007003 0.002317 0.008767
2.02443 8.14867 9.15854 0.017946 -0.001888 -0.012778
5.93765 10.64430 9.38140 -0.012823 0.004691 0.002695
6.20564 1.43887 3.14726 -0.002353 0.013637 0.002437
10.52264 5.69918 9.00841 0.002507 0.002458 0.003160
13.04848 4.93928 5.21014 -0.003057 0.000576 0.011180
8.78223 10.92766 6.93886 -0.006162 0.006966 -0.002184
10.24312 9.73646 2.71682 -0.000563 -0.001287 0.027173
1.34621 9.95286 11.91819 0.002645 -0.019686 0.007341
1.04787 5.30379 0.46830 0.001902 0.021153 -0.006874
5.22776 10.41140 2.41052 -0.005388 -0.003222 0.008773
5.38429 11.67772 4.53998 -0.007648 -0.010065 0.000614
2.21845 9.26231 6.19416 0.018185 0.018309 -0.011140
2.07677 7.98517 4.06731 0.007956 0.013849 0.006633
6.50021 11.63807 6.70844 0.004566 0.000110 -0.000228
7.52043 0.08994 7.71117 -0.008914 0.010554 0.014010
3.60550 1.72768 8.49325 0.005091 0.012616 0.010267
2.58214 13.21955 7.49684 -0.012311 0.002231 -0.002402
5.37240 6.21395 9.68340 -0.001179 0.010732 -0.006452
8.93675 3.32746 11.86298 0.004419 -0.014733 0.002626
10.29300 7.73663 0.77358 -0.004111 -0.000943 -0.010824
12.02979 9.47847 0.84844 -0.001651 0.001221 0.004975
10.14009 11.53156 11.04426 0.003051 0.003702 -0.004955
8.40485 9.78297 10.93356 0.014681 -0.012326 0.000055
1.24671 11.90327 0.10395 -0.006731 -0.005574 0.008039
1.81059 12.59866 2.42091 -0.004705 -0.000256 0.001002
11.07712 13.13360 3.24826 -0.004208 0.002803 -0.001858
10.51550 12.33967 0.97784 -0.004767 -0.003691 -0.003863
1.47365 1.84258 7.60405 -0.006955 -0.005979 -0.001082
10.92824 12.28766 7.71098 0.001752 0.000565 -0.004207
9.80715 1.12066 11.94027 -0.004459 -0.000135 -0.004672
9.16115 1.90123 0.71043 -0.005766 0.000983 0.000207
13.28511 2.69426 1.64225 -0.004772 -0.001149 -0.000819
0.48629 1.86553 12.88617 -0.001485 -0.000343 -0.001473
8.96740 4.08825 1.18305 -0.006494 0.002964 -0.000203
7.05780 5.27228 2.22885 -0.006400 0.008473 0.003906
8.49811 4.16096 6.12697 -0.003664 0.003489 0.003486
10.39267 2.92011 5.07058 -0.002347 0.001938 -0.002406
7.26409 9.14214 7.21497 -0.001793 0.007488 0.004228
3.14695 6.19274 7.17398 0.001279 -0.002111 -0.002511
1.11903 10.20055 9.29065 -0.001017 0.000758 -0.002143
13.42967 12.19592 9.93210 -0.012720 0.005769 -0.006256
3.59333 0.31668 11.53398 -0.001544 0.003820 -0.005171
4.75890 11.73919 11.03112 -0.001430 -0.011763 -0.011074
13.23073 3.37612 11.21035 -0.003770 0.007116 0.007410
11.50998 3.44386 9.42108 -0.000474 0.000431 -0.004892
1.17676 5.03411 6.92350 -0.002537 -0.000773 -0.002658
2.91074 4.42349 8.57692 -0.008677 -0.010003 -0.006477
11.82250 7.32963 3.71878 0.005432 -0.006950 -0.010318
9.73828 8.46369 8.21785 -0.015702 0.008322 0.023761
7.79681 10.70617 2.44862 0.005008 0.002357 0.011958
6.37493 12.60046 1.72971 -0.004080 0.001454 -0.006142
7.86304 1.42477 5.00280 0.007221 0.017509 0.014276
9.29610 13.06136 5.73440 0.002763 -0.014613 -0.000235
4.01023 2.71581 3.04061 0.012954 -0.006970 -0.014020
2.83962 3.46662 0.96465 0.009168 -0.000122 0.004858
5.87960 1.55003 12.04932 -0.003154 -0.003289 0.012776
7.06933 0.86713 0.62109 -0.011151 -0.002081 0.001443
11.27939 6.66583 10.34234 -0.009770 -0.006934 -0.008026
3.75994 2.88772 12.20151 -0.000641 -0.001241 0.001919
-----------------------------------------------------------------------------------
total drift: -0.033258 -0.032101 0.056891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6276435949 eV
energy without entropy= -1428.6767607277 energy(sigma->0) = -1428.64401597
d Force = 0.3561319E-03[-0.906E-04, 0.803E-03] d Energy = 0.4088440E-03-0.527E-04
d Force =-0.1170068E+01[-0.117E+01,-0.117E+01] d Ewald =-0.1170068E+01-0.420E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3957081E-03 (-0.8625273E-02)
number of electron 692.0000083 magnetization
augmentation part 29.4960028 magnetization
free energy = -0.142862804207E+04 energy without entropy= -0.142867716051E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1479120E-03 (-0.1812421E-03)
number of electron 692.0000083 magnetization
augmentation part 29.4955477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9685
0.9685
free energy = -0.142862818998E+04 energy without entropy= -0.142867731065E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.7406386E-05 (-0.4688698E-05)
number of electron 692.0000083 magnetization
augmentation part 29.4955477 magnetization
free energy = -0.142862818257E+04 energy without entropy= -0.142867729480E+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 -55.2396 3 -55.2579 4 -57.1733 5 -55.1028
6 -55.3062 7 -55.3239 8 -55.2079 9 -57.2496 10 -57.2677
11 -55.3618 12 -54.4443 13 -54.3249 14 -55.8780 15 -54.3831
16 -54.4958 17 -55.6948 18 -54.2705 19 -54.3746 20 -55.4247
21 -54.4242 22 -54.2605 23 -57.4372 24 -55.5468 25 -55.5446
26 -57.4816 27 -55.4450 28 -55.5517 29 -55.5188 30 -55.3669
31 -57.4137 32 -57.4623 33 -55.3405 34 -54.1386 35 -54.0883
36 -55.4477 37 -53.9017 38 -54.1624 39 -55.5910 40 -54.1572
41 -54.3230 42 -55.2701 43 -54.2825 44 -54.1413 45 -57.3188
46 -55.3468 47 -55.4273 48 -57.3115 49 -55.2966 50 -55.4972
51 -55.2697 52 -55.2152 53 -56.9589 54 -57.5115 55 -55.3915
56 -54.2223 57 -54.3097 58 -55.7191 59 -54.1967 60 -54.2926
61 -55.9949 62 -54.4006 63 -54.5761 64 -55.4225 65 -54.6802
66 -54.5236 67 -57.2315 68 -55.4094 69 -55.4083 70 -57.2970
71 -55.2489 72 -55.3534 73 -55.4028 74 -55.3318 75 -57.3422
76 -57.1891 77 -55.3318 78 -54.1895 79 -54.2440 80 -55.7701
81 -54.1548 82 -54.2087 83 -56.4651 84 -55.0530 85 -55.0495
86 -56.0632 87 -55.1943 88 -54.6340 89 -57.8823 90 -55.6130
91 -55.6201 92 -57.7313 93 -55.4275 94 -55.4570 95 -55.4370
96 -55.4137 97 -57.3626 98 -57.3079 99 -55.4711 100 -54.5615
101 -54.4485 102 -55.8806 103 -54.3314 104 -54.5413 105 -55.4794
106 -53.8089 107 -53.8664 108 -53.6676 109 -53.9947 110 -54.0614
111 -70.2761 112 -70.6248 113 -70.9171 114 -70.8795 115 -70.6984
116 -70.5783 117 -70.6061 118 -70.7056 119 -71.1999 120 -70.8048
121 -77.2600 122 -75.8458 123 -75.8165 124 -75.9487 125 -76.0049
126 -76.8700 127 -76.1076 128 -76.1984 129 -76.1489 130 -76.1648
131 -77.3105 132 -76.0971 133 -75.9453 134 -75.5400 135 -75.7690
136 -77.1912 137 -75.8606 138 -76.0302 139 -76.0251 140 -75.8942
141 -77.1398 142 -76.6987 143 -76.4515 144 -76.0760 145 -75.9936
146 -37.9556 147 -38.1053 148 -37.6246 149 -37.6353 150 -37.7563
151 -37.7656 152 -37.4824 153 -37.5168 154 -37.7569 155 -37.6566
156 -38.4139 157 -38.2237 158 -37.2925 159 -37.4217 160 -36.9697
161 -37.2895 162 -37.3415 163 -37.4315 164 -37.5874 165 -37.4521
166 -38.2957 167 -38.1270 168 -37.2577 169 -37.7313 170 -37.4216
171 -37.4488 172 -37.6321 173 -37.7330 174 -38.0403 175 -37.8732
176 -38.1842 177 -38.2736 178 -37.2811 179 -37.6884 180 -37.3816
181 -37.2165 182 -37.8851 183 -38.1203 184 -38.1937 185 -37.7502
186 -38.3384 187 -38.3743 188 -37.7129 189 -37.7571 190 -37.6114
191 -37.8273 192 -36.8969 193 -37.0528 194 -37.3467 195 -37.5862
196 -39.8578 197 -36.8279
E-fermi : -0.4077 XC(G=0): -7.3492 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9875 2.00000
2 -22.6415 2.00000
3 -22.6370 2.00000
4 -22.6211 2.00000
5 -22.6189 2.00000
6 -22.5729 2.00000
7 -22.5517 2.00000
8 -22.5318 2.00000
9 -22.4673 2.00000
10 -22.4429 2.00000
11 -22.4032 2.00000
12 -22.3933 2.00000
13 -22.3527 2.00000
14 -22.2826 2.00000
15 -22.2225 2.00000
16 -22.1068 2.00000
17 -22.0886 2.00000
18 -21.9827 2.00000
19 -21.9307 2.00000
20 -21.8922 2.00000
21 -21.8882 2.00000
22 -21.8706 2.00000
23 -21.7979 2.00000
24 -21.7380 2.00000
25 -21.5030 2.00000
26 -20.2690 2.00000
27 -19.9381 2.00000
28 -19.8764 2.00000
29 -19.8616 2.00000
30 -19.7725 2.00000
31 -19.7347 2.00000
32 -19.7288 2.00000
33 -19.6921 2.00000
34 -19.6454 2.00000
35 -19.3827 2.00000
36 -18.1589 2.00000
37 -18.0950 2.00000
38 -17.9753 2.00000
39 -17.9301 2.00000
40 -17.7451 2.00000
41 -17.2786 2.00000
42 -17.1312 2.00000
43 -17.1114 2.00000
44 -16.9760 2.00000
45 -16.9037 2.00000
46 -16.8453 2.00000
47 -16.7658 2.00000
48 -16.6905 2.00000
49 -16.5914 2.00000
50 -16.4065 2.00000
51 -16.0196 2.00000
52 -15.9522 2.00000
53 -15.8593 2.00000
54 -15.7548 2.00000
55 -15.6201 2.00000
56 -15.3631 2.00000
57 -15.2692 2.00000
58 -15.2455 2.00000
59 -15.0674 2.00000
60 -15.0026 2.00000
61 -14.9866 2.00000
62 -14.7808 2.00000
63 -14.7501 2.00000
64 -14.7208 2.00000
65 -14.4236 2.00000
66 -14.3354 2.00000
67 -14.2916 2.00000
68 -14.2167 2.00000
69 -14.1972 2.00000
70 -14.1754 2.00000
71 -14.0834 2.00000
72 -14.0344 2.00000
73 -13.9901 2.00000
74 -13.9711 2.00000
75 -13.9277 2.00000
76 -13.8698 2.00000
77 -13.7167 2.00000
78 -13.6482 2.00000
79 -13.4948 2.00000
80 -13.3909 2.00000
81 -13.0434 2.00000
82 -12.9206 2.00000
83 -12.8767 2.00000
84 -12.7742 2.00000
85 -12.6649 2.00000
86 -12.5635 2.00000
87 -12.5459 2.00000
88 -12.5113 2.00000
89 -12.4513 2.00000
90 -12.2897 2.00000
91 -12.1697 2.00000
92 -11.9957 2.00000
93 -11.9551 2.00000
94 -11.7431 2.00000
95 -11.6973 2.00000
96 -11.6210 2.00000
97 -11.4598 2.00000
98 -11.4497 2.00000
99 -11.3251 2.00000
100 -11.1998 2.00000
101 -11.1671 2.00000
102 -11.0732 2.00000
103 -11.0416 2.00000
104 -10.9921 2.00000
105 -10.9724 2.00000
106 -10.8988 2.00000
107 -10.8338 2.00000
108 -10.6917 2.00000
109 -10.6472 2.00000
110 -10.5735 2.00000
111 -10.5477 2.00000
112 -10.5317 2.00000
113 -10.4226 2.00000
114 -10.3784 2.00000
115 -10.3354 2.00000
116 -10.2689 2.00000
117 -10.2666 2.00000
118 -10.2012 2.00000
119 -10.1873 2.00000
120 -10.0995 2.00000
121 -10.0569 2.00000
122 -10.0062 2.00000
123 -9.9214 2.00000
124 -9.8037 2.00000
125 -9.7140 2.00000
126 -9.5747 2.00000
127 -9.4759 2.00000
128 -9.4201 2.00000
129 -9.3332 2.00000
130 -9.2209 2.00000
131 -9.1752 2.00000
132 -9.1163 2.00000
133 -9.0984 2.00000
134 -9.0429 2.00000
135 -8.9472 2.00000
136 -8.8613 2.00000
137 -8.8177 2.00000
138 -8.8011 2.00000
139 -8.7895 2.00000
140 -8.7080 2.00000
141 -8.6946 2.00000
142 -8.4669 2.00000
143 -8.4029 2.00000
144 -8.3480 2.00000
145 -8.2849 2.00000
146 -8.1393 2.00000
147 -8.1046 2.00000
148 -8.0756 2.00000
149 -8.0064 2.00000
150 -7.9015 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 -3801.69027 137.38561 -2975.23734 -194.53057 2260.15790 1108.49704
Hartree 6013.41808 9680.16006 6527.03698 -317.95357 1155.18533 204.49220
E(xc) -2772.11327 -2773.79273 -2771.74457 0.99263 5.78760 4.86013
Local -10843.78676-18537.94630-12241.33613 539.34665 -3344.53607 -1234.36469
n-local -1259.39715 -1258.12828 -1257.35069 -8.20858 0.05355 -5.06667
augment 137.10852 139.40861 140.84925 -0.36087 2.29115 0.26499
Kinetic 11608.68033 11697.95367 11660.94933 -16.99911 -80.61162 -75.07986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9661373 -19.1449808 -21.0187914 2.2865853 -1.6721691 3.6031413
in kB -14.3259665 -12.4860529 -13.7081225 1.4912747 -1.0905622 2.3499116
external PRESSURE = -13.5067139 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.114E+02 -.713E+01 0.424E+02 -.106E+02 0.743E+01 -.483E+02 -.753E+00 -.296E+00 0.588E+01 0.647E-03 -.172E-03 0.189E-03
0.483E+02 -.337E+02 0.471E+02 -.522E+02 0.365E+02 -.505E+02 0.383E+01 -.283E+01 0.333E+01 -.100E-03 -.243E-03 -.172E-03
-.169E+01 0.148E+02 -.593E+02 0.123E+01 -.146E+02 0.649E+02 0.461E+00 -.220E+00 -.569E+01 0.160E-03 -.247E-03 -.207E-03
-.374E+02 0.290E+02 -.383E+02 0.414E+02 -.316E+02 0.415E+02 -.397E+01 0.268E+01 -.319E+01 0.108E-03 -.486E-05 -.409E-05
-.401E+02 -.253E+02 -.932E+01 0.448E+02 0.289E+02 0.940E+01 -.473E+01 -.360E+01 -.751E-01 -.332E-03 -.240E-03 -.147E-03
0.555E+02 0.321E+02 0.179E+02 -.604E+02 -.354E+02 -.180E+02 0.485E+01 0.338E+01 0.871E-01 0.822E-05 -.657E-04 -.229E-03
0.415E+02 0.310E+02 0.383E+02 -.448E+02 -.355E+02 -.407E+02 0.324E+01 0.445E+01 0.241E+01 0.468E-03 -.328E-03 0.220E-03
0.479E+02 0.295E+02 0.111E+02 -.538E+02 -.296E+02 -.120E+02 0.589E+01 0.405E-01 0.835E+00 0.291E-03 0.111E-03 0.670E-03
-.457E+02 -.330E+02 -.478E+02 0.485E+02 0.373E+02 0.506E+02 -.283E+01 -.425E+01 -.279E+01 -.370E-03 -.239E-03 0.343E-03
-.680E+02 -.688E+01 -.523E+02 0.738E+02 0.621E+01 0.539E+02 -.575E+01 0.653E+00 -.157E+01 -.432E-03 0.531E-03 0.579E-03
0.680E+01 -.261E+02 -.577E+02 -.852E+01 0.277E+02 0.629E+02 0.171E+01 -.166E+01 -.517E+01 0.527E-03 -.171E-03 -.203E-03
0.732E+02 0.116E+02 -.103E+00 -.789E+02 -.124E+02 0.125E+01 0.572E+01 0.796E+00 -.115E+01 0.288E-03 0.180E-03 0.301E-04
-.339E+02 -.270E+02 0.652E+02 0.354E+02 0.295E+02 -.703E+02 -.153E+01 -.250E+01 0.514E+01 -.529E-04 0.926E-04 0.847E-04
-.413E+02 -.189E+02 0.139E+02 0.470E+02 0.200E+02 -.149E+02 -.576E+01 -.112E+01 0.979E+00 0.697E-04 0.504E-03 0.459E-03
-.407E+02 0.217E+02 0.635E+02 0.430E+02 -.230E+02 -.688E+02 -.232E+01 0.135E+01 0.525E+01 0.277E-03 -.184E-03 0.857E-04
0.241E+02 -.180E+02 -.569E+02 -.265E+02 0.194E+02 0.622E+02 0.240E+01 -.138E+01 -.523E+01 0.305E-03 -.693E-04 -.152E-03
0.229E+02 0.497E+02 0.550E+02 -.229E+02 -.547E+02 -.580E+02 0.741E-01 0.502E+01 0.301E+01 -.150E-03 0.117E-03 -.326E-03
0.381E+02 0.213E+02 0.615E+02 -.416E+02 -.220E+02 -.662E+02 0.352E+01 0.631E+00 0.464E+01 -.313E-03 0.345E-03 0.132E-03
-.376E+00 -.466E+02 -.370E+02 0.287E+00 0.517E+02 0.400E+02 0.961E-01 -.507E+01 -.294E+01 -.765E-03 0.229E-03 -.568E-03
-.274E+02 -.339E+02 -.468E+02 0.308E+02 0.344E+02 0.516E+02 -.333E+01 -.512E+00 -.477E+01 -.332E-03 0.753E-03 -.191E-03
0.378E+02 -.163E+02 -.447E+02 -.399E+02 0.177E+02 0.500E+02 0.208E+01 -.137E+01 -.533E+01 -.660E-03 0.403E-03 -.589E-03
0.440E+02 -.298E+02 -.180E+02 -.489E+02 0.329E+02 0.184E+02 0.482E+01 -.311E+01 -.435E+00 -.113E-03 -.554E-04 -.552E-03
-.143E+02 0.259E+02 0.249E+02 0.165E+02 -.274E+02 -.299E+02 -.221E+01 0.150E+01 0.507E+01 -.479E-03 0.239E-03 0.120E-03
-.398E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.494E+01 0.292E+01 0.482E+00 -.443E-04 0.367E-03 0.426E-03
0.558E+02 0.268E+01 0.316E+02 -.614E+02 -.454E+01 -.359E+02 0.558E+01 0.185E+01 0.432E+01 0.564E-03 0.404E-03 0.246E-03
0.971E+01 -.183E+02 0.176E+02 -.126E+02 0.201E+02 -.225E+02 0.291E+01 -.183E+01 0.485E+01 0.294E-03 0.695E-04 0.440E-03
-----------------------------------------------------------------------------------------------
0.837E+01 0.428E+01 0.602E+02 -.213E-12 0.134E-11 -.778E-12 -.840E+01 -.431E+01 -.602E+02 0.234E-03 -.150E-02 0.472E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60496 6.02460 11.86670 0.008301 -0.006415 0.008537
0.29827 6.72488 12.46714 0.019309 0.009201 0.009258
0.38320 8.00055 11.89010 0.012277 -0.002658 0.010781
12.77377 8.11575 10.85916 -0.006512 0.004354 -0.006524
1.30616 8.94451 12.32590 0.014510 0.008024 0.012506
2.12046 8.52928 13.37403 -0.010788 -0.010718 -0.002172
2.04802 7.24539 0.46357 -0.004513 -0.003472 0.004636
1.14112 6.29148 0.01514 0.009162 -0.003294 0.016557
2.89940 7.21535 1.68215 -0.015408 -0.009060 -0.003282
3.01401 9.36034 0.74553 -0.016924 0.002177 -0.013112
3.66000 9.11473 3.11291 -0.006196 0.003324 0.006672
4.59234 10.14109 3.25156 0.003874 0.006968 0.001502
4.67614 10.85646 4.44785 0.024134 0.019993 -0.015506
3.82304 10.52690 5.49867 0.003285 0.020067 0.029843
2.89711 9.48306 5.36894 -0.006654 0.005856 0.008387
2.81608 8.77852 4.18085 -0.010414 0.000924 0.006433
4.46631 12.33774 7.01697 0.015091 0.021247 0.001143
5.85498 12.44352 7.05256 -0.005948 -0.005697 0.001430
6.43624 0.03641 7.62593 -0.009989 0.009802 0.007110
5.62621 1.04683 8.14977 0.013122 0.008758 0.012163
4.23347 0.94746 8.07125 -0.001796 -0.006837 -0.004357
3.65982 13.36159 7.50266 0.016965 0.002967 0.001958
7.18041 2.08125 9.84670 0.002355 0.001537 0.010518
7.29833 3.45291 10.41673 -0.004125 -0.000818 -0.005105
6.33804 4.26460 9.80479 -0.005437 -0.018244 -0.016915
5.65141 3.46363 8.76515 0.002241 0.002757 0.003423
6.13490 5.59669 10.15501 0.016100 0.003285 0.003575
7.01098 6.08365 11.11826 0.001903 -0.000751 -0.001098
7.99105 5.27951 11.70612 0.012015 0.013379 0.004471
8.15876 3.93349 11.39954 -0.008671 -0.000383 -0.010452
8.84544 6.13778 12.55838 0.007728 0.001462 0.004724
7.20360 7.47899 11.59981 0.015678 -0.007490 -0.010374
9.26501 8.60033 12.54706 -0.016278 -0.004885 -0.010363
10.26788 8.54556 0.05172 -0.004486 -0.004529 -0.003114
11.25446 9.52251 0.08501 -0.004876 -0.004481 -0.003298
11.22257 10.57879 12.64910 0.001709 0.005384 0.006395
10.18571 10.68103 11.72149 0.002572 0.000585 -0.010353
9.20844 9.69172 11.66393 0.011036 -0.006434 0.001530
12.57935 12.02804 0.42530 -0.002686 -0.010729 0.009504
0.44870 12.16215 0.80018 -0.000539 -0.000518 -0.007651
0.76773 12.56409 2.10342 -0.000175 -0.005426 -0.009237
13.20814 12.86526 2.99586 0.006279 -0.005413 -0.016473
11.87418 12.84011 2.56571 0.007977 -0.002906 0.002640
11.55504 12.40822 1.29449 -0.002414 0.007269 0.008103
12.55888 12.38265 5.29124 -0.000071 0.007983 0.000214
12.61207 13.09884 6.57124 -0.002409 0.011474 0.002016
0.19264 0.48408 6.50358 0.002762 0.000734 0.006583
0.67440 0.53567 5.07866 0.010752 0.011297 -0.007178
0.61111 1.17802 7.63629 -0.006741 0.000939 0.000091
13.31391 0.97272 8.78648 0.003018 -0.001544 -0.001005
12.15253 0.20503 8.76509 -0.004806 0.005574 0.007362
11.78895 12.95802 7.67727 -0.001823 -0.006643 -0.003308
11.45927 0.31007 10.06213 0.007522 -0.008727 -0.005331
0.04669 1.49976 10.19951 0.011898 -0.008604 -0.008702
11.92367 1.48286 12.21724 0.004474 -0.002380 -0.005672
10.57374 1.49491 12.61601 0.005461 -0.000403 -0.004528
10.20884 1.94092 0.41446 0.000629 0.001139 -0.004606
11.18035 2.40789 1.30131 -0.007644 0.008170 0.004620
12.52576 2.37490 0.92636 -0.001729 0.001344 0.004691
12.89867 1.90410 13.14095 -0.004043 -0.000739 0.002538
9.78451 3.40396 3.06211 -0.001529 0.005958 -0.009298
8.83744 4.05205 2.26150 -0.003190 -0.001149 0.007246
7.77314 4.73765 2.85483 0.000303 0.002131 0.005386
7.64458 4.78186 4.24196 -0.010664 -0.006961 0.004285
8.58650 4.11531 5.03917 0.003726 0.001896 -0.009661
9.64470 3.42669 4.45832 0.000880 -0.001754 -0.006092
5.41101 5.41096 5.41225 -0.004066 0.013776 0.010193
5.13548 6.55373 6.35924 -0.003458 0.007820 0.003263
6.24467 7.40833 6.34582 0.002997 0.000398 -0.005896
7.18868 6.91748 5.31672 -0.022309 -0.020200 0.003169
6.38998 8.49161 7.20958 -0.012652 0.007716 0.014007
5.32038 8.70309 8.06937 -0.006680 0.005757 -0.003069
4.16573 7.91847 8.03253 -0.005668 0.007169 0.006570
4.04214 6.81057 7.18915 0.000767 0.005406 -0.002588
3.16280 8.54822 8.94229 0.009575 0.005450 -0.005520
5.12282 9.80633 9.04187 -0.004603 -0.000735 -0.010102
3.06057 10.84483 10.01236 0.009688 -0.009940 -0.007083
1.69601 11.00189 9.74421 -0.003332 -0.000573 -0.005625
1.02806 12.17385 10.09252 0.004539 0.006475 -0.000291
1.73230 13.25577 10.62997 -0.010439 0.012865 -0.002257
3.06222 13.05436 11.01739 -0.004876 0.011271 0.002254
3.71940 11.85573 10.73523 -0.021369 0.003534 -0.006905
1.49170 3.65769 10.05171 0.011967 -0.001958 -0.014201
0.09290 3.07617 10.20091 -0.010026 0.007081 -0.001739
12.56647 3.60897 9.21367 -0.000302 0.000920 -0.001231
12.96275 4.33155 8.13907 -0.003155 -0.000889 0.001695
0.90224 4.55325 7.86257 0.006410 0.001874 -0.001692
1.85803 4.20578 8.75446 0.006909 0.000014 -0.010997
11.07762 5.90811 7.93089 0.006434 -0.002850 -0.009049
10.87038 7.03604 7.01503 0.003877 -0.008047 0.011186
11.51489 6.75118 5.80241 0.001386 -0.000670 -0.001062
12.30135 5.50439 5.98957 -0.000230 -0.000149 -0.008960
11.38965 7.57864 4.68796 -0.010595 0.011752 0.011102
10.63237 8.72697 4.90288 -0.012481 0.023623 -0.003989
10.11022 9.05821 6.15527 -0.012903 0.019933 -0.003928
10.18723 8.21933 7.25583 0.009731 0.007977 -0.013454
9.33627 10.31053 6.03283 0.001516 -0.002892 -0.022859
10.10102 9.71639 3.92500 0.003135 -0.009430 0.002820
8.61787 11.75138 4.15000 0.016422 -0.023063 0.015293
7.82185 11.64299 3.00444 0.007216 -0.010430 0.007064
7.02930 12.71568 2.59271 0.007438 -0.000244 0.010815
7.03346 0.36541 3.33902 0.006202 -0.012885 -0.015156
7.87524 0.48785 4.45042 -0.003928 0.001050 0.000150
8.66658 12.96354 4.85230 -0.011153 -0.002934 -0.012990
5.58428 1.73220 1.94529 0.003873 -0.012334 0.009940
4.39823 2.46537 2.05161 0.011068 0.000586 0.017186
3.75731 2.88072 0.88659 0.000652 -0.001397 0.022152
4.27963 2.56054 13.10048 -0.005579 -0.004151 0.009657
5.46184 1.82523 13.01835 -0.001037 -0.005945 -0.000950
6.13292 1.41770 0.70028 0.013854 -0.007469 -0.019632
12.06273 6.91871 10.95280 0.002413 -0.016694 0.008558
3.39620 8.53555 1.84014 0.002549 0.007135 -0.001361
6.18512 2.16250 8.83585 0.004667 -0.000114 0.015426
8.40950 7.47509 12.34898 -0.015075 0.008862 -0.006549
13.38913 13.08118 4.39416 -0.009772 -0.011985 0.003394
12.28245 1.06181 10.90195 -0.000862 -0.005994 -0.004104
6.72207 5.66208 4.90230 0.013785 0.016158 -0.008262
3.76395 9.71859 9.47594 0.011010 -0.003799 -0.007412
12.04681 5.07292 7.33740 0.001157 -0.008832 0.007491
9.31266 10.62935 4.66941 -0.010184 -0.008635 0.028861
3.78465 11.16270 6.71679 0.003773 -0.009645 -0.015639
12.18454 4.90031 12.10920 -0.000006 0.000290 -0.008830
12.52845 9.02181 10.07473 0.008950 -0.017816 0.017959
3.10161 6.28440 2.44730 -0.007784 0.036010 -0.015663
3.31833 10.53428 0.60371 0.006514 -0.013289 0.014776
12.25182 11.52464 12.64344 0.003394 0.002796 -0.013265
7.76561 1.06910 10.19109 -0.006266 -0.014225 -0.006157
4.79566 3.83822 7.97449 0.025958 -0.006388 0.026641
9.76194 5.78113 13.28195 -0.026780 -0.009670 -0.030719
6.48687 8.44593 11.38977 0.011334 0.016111 -0.007755
10.93115 2.78613 2.61338 -0.003219 0.000996 0.001528
11.95089 11.34805 5.05161 0.001327 -0.002403 -0.007329
1.50217 1.27323 4.57508 -0.012252 -0.018154 0.009732
10.35402 13.37817 10.31804 0.007788 -0.002224 -0.007457
2.25412 3.72987 11.02202 0.004479 -0.012761 -0.004920
1.23574 1.01158 10.83272 -0.009113 -0.014812 -0.009927
4.71002 4.46385 5.12413 -0.015699 -0.026231 -0.012236
8.18215 7.47583 4.87225 -0.006996 0.002292 0.009730
2.02434 8.14910 9.15860 0.013390 -0.003385 -0.012612
5.93764 10.64437 9.38112 -0.013620 0.005817 0.002411
6.20601 1.43858 3.14738 -0.002553 0.014160 0.000602
10.52263 5.69967 9.00851 0.004894 0.002211 0.001874
13.04814 4.93974 5.20992 0.000483 -0.003410 0.008428
8.78216 10.92738 6.93920 -0.004451 0.003421 -0.005904
10.24320 9.73665 2.71717 0.001018 -0.000390 0.017960
1.34623 9.95285 11.91806 0.002997 -0.018692 0.007433
1.04810 5.30367 0.46878 0.001145 0.019433 -0.006495
5.22785 10.41131 2.41038 -0.008073 -0.004160 0.012500
5.38471 11.67788 4.53974 -0.002554 -0.003500 0.002360
2.21872 9.26301 6.19441 0.014220 0.017975 -0.005094
2.07653 7.98535 4.06798 0.008713 0.015313 0.006943
6.50080 11.63854 6.70874 0.002901 0.000435 -0.000355
7.52054 0.09028 7.71182 -0.009446 0.011656 0.014753
3.60511 1.72803 8.49352 0.007852 0.010362 0.009496
2.58222 13.21997 7.49696 -0.005589 0.001780 -0.003508
5.37231 6.21398 9.68284 0.003166 0.008671 -0.003589
8.93699 3.32742 11.86338 -0.000840 -0.012484 -0.001121
10.29307 7.73624 0.77348 -0.004847 -0.002873 -0.009077
12.02946 9.47832 0.84868 -0.002132 0.002112 0.003277
10.13984 11.53147 11.04388 0.003912 0.002536 -0.004036
8.40510 9.78228 10.93310 0.014579 -0.012616 0.000629
1.24665 11.90291 0.10404 -0.005247 -0.006321 0.006370
1.81062 12.59866 2.42078 -0.006346 -0.000701 0.001106
11.07711 13.13377 3.24820 -0.003035 0.001960 -0.002715
10.51547 12.33967 0.97787 -0.004828 -0.004020 -0.003911
1.47372 1.84261 7.60383 -0.007496 -0.006484 -0.000153
10.92816 12.28757 7.71114 0.001491 0.000479 -0.005342
9.80703 1.12064 11.94023 -0.003635 0.000597 -0.003928
9.16104 1.90121 0.71024 -0.006370 0.001471 0.000982
13.28495 2.69417 1.64225 -0.002897 -0.000045 0.001365
0.48618 1.86549 12.88621 -0.001096 -0.000124 -0.001574
8.96688 4.08839 1.18306 -0.005606 0.002812 -0.000593
7.05760 5.27268 2.22891 -0.006667 0.008086 0.003866
8.49809 4.16108 6.12697 -0.004246 0.003485 0.002739
10.39253 2.92018 5.07058 -0.001169 0.001360 -0.002170
7.26422 9.14232 7.21492 -0.006090 0.005169 0.004705
3.14658 6.19289 7.17424 0.003249 -0.002133 -0.003350
1.11848 10.20041 9.29050 -0.001551 -0.000101 -0.003042
13.42945 12.19585 9.93163 -0.008163 0.007593 -0.004627
3.59356 0.31638 11.53372 -0.001002 0.005703 -0.004398
4.75866 11.73891 11.03073 -0.002853 -0.012673 -0.012273
13.23072 3.37583 11.21014 -0.003256 0.007752 0.005611
11.50988 3.44376 9.42096 -0.000801 0.000758 -0.004781
1.17661 5.03414 6.92332 -0.002119 0.000502 -0.005853
2.91080 4.42314 8.57647 -0.010237 -0.010565 -0.006102
11.82228 7.32981 3.71856 0.003583 -0.006445 -0.004683
9.73799 8.46374 8.21831 -0.010367 0.005946 0.011641
7.79671 10.70574 2.44859 0.005574 0.000827 0.011577
6.37521 12.60017 1.72970 -0.000831 0.003263 -0.000606
7.86370 1.42478 5.00326 0.006538 0.010206 0.009547
9.29625 13.06083 5.73472 0.000485 -0.016056 -0.004548
4.01079 2.71563 3.04085 0.012294 -0.006682 -0.010610
2.83996 3.46690 0.96520 0.010165 -0.001691 0.004866
5.87949 1.54999 12.04932 -0.002881 -0.004494 0.012838
7.06938 0.86676 0.62086 -0.007795 -0.004507 0.001831
11.27933 6.66556 10.34223 -0.002249 -0.005595 -0.001671
3.75976 2.88754 12.20183 0.000812 -0.001844 0.003139
-----------------------------------------------------------------------------------
total drift: -0.025898 -0.024820 0.036240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6281825715 eV
energy without entropy= -1428.6772948017 energy(sigma->0) = -1428.64455331
d Force = 0.5099862E-03[ 0.430E-03, 0.590E-03] d Energy = 0.5389766E-03-0.290E-04
d Force =-0.1514054E+01[-0.151E+01,-0.151E+01] d Ewald =-0.1514053E+01-0.705E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000539 1 .order -0.000510 -0.000590 -0.000430
(g-gl).g = 0.381E-02 g.g = 0.386E-02 gl.gl = 0.313E-02
g(Force) = 0.386E-02 g(Stress)= 0.000E+00 ortho =-0.238E-03
gamma = 1.21778
trial = 0.16541
opt step = 0.60993 (harmonic = 0.60993) maximal distance =0.00256622
next E = -1428.628731 (d E = -0.00109)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.5224809E-03 (-0.6179741E-01)
number of electron 692.0000084 magnetization
augmentation part 29.4968436 magnetization
free energy = -0.142862766750E+04 energy without entropy= -0.142867678169E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1024310E-02 (-0.1271787E-02)
number of electron 692.0000085 magnetization
augmentation part 29.4958328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9780
0.9780
free energy = -0.142862869181E+04 energy without entropy= -0.142867785478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.5567155E-04 (-0.3419309E-04)
number of electron 692.0000084 magnetization
augmentation part 29.4964341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4912
0.9892 1.9932
free energy = -0.142862863614E+04 energy without entropy= -0.142867779408E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.3995869E-05 (-0.1277141E-04)
number of electron 692.0000084 magnetization
augmentation part 29.4969209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3983
2.3171 0.9390 0.9390
free energy = -0.142862863214E+04 energy without entropy= -0.142867783036E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.1171233E-05 (-0.2478839E-05)
number of electron 692.0000084 magnetization
augmentation part 29.4969209 magnetization
free energy = -0.142862863331E+04 energy without entropy= -0.142867780342E+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 -57.1517 2 -55.2396 3 -55.2581 4 -57.1728 5 -55.1032
6 -55.3064 7 -55.3243 8 -55.2085 9 -57.2497 10 -57.2664
11 -55.3608 12 -54.4437 13 -54.3235 14 -55.8778 15 -54.3819
16 -54.4963 17 -55.6944 18 -54.2701 19 -54.3733 20 -55.4233
21 -54.4239 22 -54.2602 23 -57.4344 24 -55.5438 25 -55.5422
26 -57.4797 27 -55.4435 28 -55.5492 29 -55.5169 30 -55.3653
31 -57.4130 32 -57.4605 33 -55.3407 34 -54.1394 35 -54.0895
36 -55.4487 37 -53.9024 38 -54.1615 39 -55.5911 40 -54.1574
41 -54.3232 42 -55.2705 43 -54.2826 44 -54.1414 45 -57.3178
46 -55.3467 47 -55.4268 48 -57.3121 49 -55.2962 50 -55.4964
51 -55.2697 52 -55.2156 53 -56.9576 54 -57.5120 55 -55.3920
56 -54.2223 57 -54.3097 58 -55.7191 59 -54.1972 60 -54.2933
61 -55.9955 62 -54.4013 63 -54.5769 64 -55.4236 65 -54.6809
66 -54.5244 67 -57.2311 68 -55.4088 69 -55.4077 70 -57.2965
71 -55.2485 72 -55.3523 73 -55.4026 74 -55.3316 75 -57.3413
76 -57.1888 77 -55.3325 78 -54.1906 79 -54.2462 80 -55.7728
81 -54.1571 82 -54.2095 83 -56.4641 84 -55.0525 85 -55.0495
86 -56.0634 87 -55.1937 88 -54.6340 89 -57.8818 90 -55.6112
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96 -55.4125 97 -57.3606 98 -57.3072 99 -55.4705 100 -54.5616
101 -54.4489 102 -55.8812 103 -54.3328 104 -54.5412 105 -55.4807
106 -53.8100 107 -53.8684 108 -53.6693 109 -53.9958 110 -54.0624
111 -70.2728 112 -70.6227 113 -70.9153 114 -70.8799 115 -70.6987
116 -70.5775 117 -70.6083 118 -70.7056 119 -71.2022 120 -70.8041
121 -77.2606 122 -75.8435 123 -75.8176 124 -75.9523 125 -76.0030
126 -76.8697 127 -76.1047 128 -76.2003 129 -76.1510 130 -76.1610
131 -77.3098 132 -76.0936 133 -75.9492 134 -75.5377 135 -75.7665
136 -77.1976 137 -75.8578 138 -76.0289 139 -76.0252 140 -75.8940
141 -77.1409 142 -76.6976 143 -76.4524 144 -76.0734 145 -75.9942
146 -37.9588 147 -38.1089 148 -37.6210 149 -37.6410 150 -37.7609
151 -37.7663 152 -37.4815 153 -37.5166 154 -37.7564 155 -37.6514
156 -38.4102 157 -38.2189 158 -37.2964 159 -37.4211 160 -36.9692
161 -37.2893 162 -37.3434 163 -37.4305 164 -37.5862 165 -37.4520
166 -38.2959 167 -38.1278 168 -37.2556 169 -37.7319 170 -37.4246
171 -37.4496 172 -37.6331 173 -37.7340 174 -38.0399 175 -37.8756
176 -38.1806 177 -38.2735 178 -37.2836 179 -37.6860 180 -37.3856
181 -37.2176 182 -37.8838 183 -38.1207 184 -38.1959 185 -37.7493
186 -38.3348 187 -38.3634 188 -37.7160 189 -37.7526 190 -37.6074
191 -37.8237 192 -36.8998 193 -37.0540 194 -37.3474 195 -37.5894
196 -39.8485 197 -36.8274
E-fermi : -0.4079 XC(G=0): -7.3491 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6503 2.00000
3 -22.6392 2.00000
4 -22.6248 2.00000
5 -22.6164 2.00000
6 -22.5740 2.00000
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352 1.1458 -0.00000
353 1.6024 -0.00000
354 1.6181 -0.00000
355 1.7674 -0.00000
356 1.7922 -0.00000
357 1.8462 -0.00000
358 1.9128 -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
9.114 -4.351 -0.452 -0.032 -0.312 -0.105 -0.003 -0.069
-4.351 2.229 0.286 0.053 0.239 0.067 0.003 0.045
-0.452 0.286 1.887 -0.198 0.245 0.204 -0.039 0.035
-0.032 0.053 -0.198 1.396 0.209 -0.039 0.118 0.027
-0.312 0.239 0.245 0.209 1.525 0.034 0.028 0.130
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-0.003 0.003 -0.039 0.118 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 -3798.33606 139.63160 -2976.76586 -194.40086 2258.04396 1110.43022
Hartree 6016.61553 9682.65986 6525.50224 -317.51019 1154.38215 205.63553
E(xc) -2772.12109 -2773.80376 -2771.75102 0.99122 5.78211 4.86397
Local -10850.25582-18542.84870-12238.13386 538.70814 -3341.93393 -1237.35056
n-local -1259.37094 -1258.14402 -1257.33849 -8.20353 0.05883 -5.08610
augment 137.10827 139.42880 140.85013 -0.36093 2.29528 0.26302
Kinetic 11608.48283 11698.45907 11660.79747 -16.97418 -80.34945 -75.11700
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0628920 -18.8027567 -21.0250186 2.2496705 -1.7210508 3.6390784
in kB -14.3890683 -12.2628597 -13.7121837 1.4671994 -1.1224421 2.3733492
external PRESSURE = -13.4547039 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.492E+02 -.121E+02 -.766E+02 0.528E+02 0.132E+02 0.789E+02 -.354E+01 -.115E+01 -.226E+01 0.625E-03 -.483E-03 0.372E-03
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-----------------------------------------------------------------------------------------------
0.855E+01 0.427E+01 0.603E+02 0.870E-13 -.188E-12 0.217E-12 -.859E+01 -.429E+01 -.602E+02 0.822E-02 -.665E-03 -.510E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60582 6.02430 11.86703 -0.000105 -0.012736 0.005109
0.29900 6.72496 12.46805 0.003199 -0.024965 0.008454
0.38355 7.99987 11.89086 0.018631 0.039605 -0.005281
12.77407 8.11527 10.85956 -0.012537 -0.020911 0.005363
1.30644 8.94476 12.32594 0.004049 -0.018100 0.012948
2.12040 8.52887 13.37404 0.009492 0.023667 0.007264
2.04845 7.24577 0.46404 -0.021795 -0.045724 0.010252
1.14145 6.29083 0.01612 0.026672 0.031899 0.015339
2.89933 7.21596 1.68326 -0.017460 0.032301 -0.031179
3.01396 9.36064 0.74587 -0.017179 0.005738 -0.013996
3.65953 9.11550 3.11386 -0.005417 0.009872 0.015783
4.59262 10.14183 3.25202 0.000333 -0.002240 -0.010937
4.67731 10.85785 4.44775 -0.015634 -0.016165 -0.004501
3.82339 10.52819 5.49867 0.023236 0.032836 0.014350
2.89726 9.48462 5.36983 0.001559 0.000980 -0.013764
2.81537 8.77926 4.18214 0.007561 0.011090 -0.006833
4.46677 12.33913 7.01706 0.048226 0.004117 -0.009218
5.85588 12.44450 7.05295 -0.016532 0.003083 0.007161
6.43654 0.03749 7.62721 -0.011901 -0.012850 -0.006530
5.62598 1.04722 8.15072 0.009591 0.019216 0.020112
4.23314 0.94864 8.07208 0.007113 -0.014393 -0.008513
3.66066 13.36254 7.50266 -0.027581 0.019266 0.012966
7.18037 2.08160 9.84752 0.011369 -0.006122 0.016831
7.29879 3.45320 10.41725 -0.028165 -0.019497 -0.034497
6.33837 4.26418 9.80459 -0.008827 0.019647 -0.006127
5.65144 3.46320 8.76546 0.036961 -0.005133 0.036735
6.13519 5.59715 10.15409 -0.004349 -0.034379 -0.028517
7.01138 6.08330 11.11644 0.030385 0.021060 0.033432
7.99150 5.27986 11.70536 0.008060 -0.027792 -0.009691
8.15902 3.93294 11.39950 0.017184 0.036119 0.024276
8.84584 6.13788 12.55739 -0.021350 0.011551 -0.018316
7.20459 7.47844 11.59790 -0.007994 0.022288 -0.021410
9.26582 8.59969 12.54606 -0.020441 -0.013796 0.003457
10.26781 8.54440 0.05176 -0.001189 0.018181 -0.020445
11.25405 9.52196 0.08494 -0.006605 -0.010773 0.003878
11.22209 10.57807 12.64896 -0.002418 0.020939 -0.011033
10.18537 10.68064 11.72038 0.019049 -0.006239 0.012023
9.20883 9.69068 11.66315 0.013133 0.010378 -0.010301
12.57903 12.02736 0.42549 0.011002 -0.013543 -0.001270
0.44865 12.16132 0.80016 -0.013628 0.002672 -0.001479
0.76763 12.56364 2.10335 0.008971 -0.005961 -0.013701
13.20815 12.86513 2.99560 0.000615 -0.007253 -0.011339
11.87415 12.83989 2.56560 0.006251 0.001286 0.007759
11.55499 12.40782 1.29454 -0.010040 0.008891 0.008144
12.55907 12.38291 5.29117 -0.020307 -0.018987 -0.007493
12.61202 13.09909 6.57109 -0.008689 0.006830 -0.000451
0.19252 0.48423 6.50321 0.007887 0.005299 0.009787
0.67461 0.53551 5.07804 -0.020068 -0.013847 0.023615
0.61120 1.17816 7.63604 -0.003049 -0.001151 -0.020639
13.31386 0.97284 8.78566 0.003501 -0.004539 0.022227
12.15249 0.20546 8.76484 -0.021794 -0.013431 -0.012524
11.78842 12.95807 7.67687 0.013020 0.008194 0.011028
11.45958 0.30984 10.06212 -0.001825 -0.012189 0.000061
0.04731 1.49867 10.19913 -0.011466 0.027791 -0.017762
11.92353 1.48302 12.21706 0.000172 -0.004552 -0.007988
10.57345 1.49525 12.61581 0.009265 -0.004971 -0.009924
10.20852 1.94121 0.41423 0.000344 -0.001076 -0.008214
11.17993 2.40800 1.30109 -0.004215 0.013955 0.014398
12.52544 2.37505 0.92646 -0.008801 -0.004799 -0.009127
12.89834 1.90427 13.14083 -0.002587 -0.000405 0.009100
9.78386 3.40463 3.06188 0.009677 -0.003256 0.002014
8.83673 4.05265 2.26158 -0.007730 0.002127 -0.000452
7.77245 4.73833 2.85478 0.003232 0.001539 0.014260
7.64437 4.78229 4.24201 -0.017637 -0.005930 0.002497
8.58616 4.11557 5.03907 0.011647 -0.000488 -0.005679
9.64457 3.42699 4.45832 -0.011420 0.005460 -0.014887
5.41092 5.41150 5.41267 -0.035002 -0.013473 0.008858
5.13497 6.55409 6.36006 0.015159 -0.009953 -0.022402
6.24449 7.40809 6.34601 -0.002143 0.029738 0.020302
7.18822 6.91736 5.31737 -0.008254 -0.013424 -0.004161
6.38978 8.49222 7.20957 0.008328 -0.008487 -0.010806
5.32017 8.70348 8.06850 -0.028038 0.022781 0.025144
4.16532 7.91921 8.03225 -0.008719 -0.011508 -0.004022
4.04160 6.81056 7.18924 -0.011964 0.024350 0.017969
3.16242 8.54902 8.94191 0.020590 0.008237 -0.007041
5.12229 9.80699 9.04126 0.002858 -0.005890 -0.017138
3.05961 10.84500 10.01139 -0.001355 -0.024891 -0.018095
1.69491 11.00141 9.74304 0.002038 0.027930 0.008138
1.02780 12.17418 10.09160 -0.009114 -0.012753 -0.008515
1.73225 13.25588 10.62909 0.002275 0.010294 0.001318
3.06236 13.05424 11.01649 -0.016120 -0.000447 -0.004967
3.71870 11.85507 10.73385 -0.010455 0.033560 0.013119
1.49140 3.65630 10.05064 0.030040 0.017635 -0.015838
0.09266 3.07626 10.19983 -0.009299 -0.017324 0.014141
12.56613 3.60880 9.21315 -0.000205 0.004220 -0.004430
12.96243 4.33182 8.13884 0.004446 -0.002087 -0.002366
0.90195 4.55299 7.86163 0.010798 -0.002521 0.019638
1.85805 4.20520 8.75340 -0.003145 -0.004336 -0.009532
11.07802 5.90898 7.93111 -0.004598 -0.000352 -0.000902
10.87037 7.03650 7.01554 0.009467 0.001171 -0.015245
11.51480 6.75193 5.80227 -0.003752 -0.015959 0.036695
12.30112 5.50522 5.98971 -0.005597 0.009502 -0.014073
11.38942 7.57883 4.68816 -0.005399 0.019693 -0.020074
10.63226 8.72701 4.90330 -0.019073 0.031211 0.005936
10.11011 9.05822 6.15604 -0.011602 0.030533 -0.040626
10.18691 8.21968 7.25596 -0.001676 -0.002580 0.045186
9.33602 10.31011 6.03319 -0.007186 0.006838 -0.007649
10.10077 9.71644 3.92561 0.003867 -0.012626 0.017790
8.61765 11.75059 4.15018 0.018499 -0.029494 0.013862
7.82218 11.64159 3.00436 0.001766 0.014184 0.016083
7.03010 12.71500 2.59334 -0.006329 -0.009791 -0.013081
7.03422 0.36474 3.33952 0.016982 -0.010477 -0.003842
7.87621 0.48737 4.45116 -0.007124 0.007614 0.001421
8.66707 12.96235 4.85257 -0.012523 0.019058 0.000251
5.58500 1.73117 1.94548 0.005068 -0.012716 0.013266
4.39913 2.46458 2.05241 0.009940 0.003218 0.000355
3.75766 2.88040 0.88764 0.010352 -0.004947 0.017673
4.27969 2.55998 13.10118 -0.007869 -0.003583 0.016176
5.46189 1.82423 13.01872 -0.012934 0.003799 -0.004429
6.13335 1.41642 0.70022 0.000019 0.003283 -0.012136
12.06279 6.91813 10.95330 -0.000801 -0.015150 0.001789
3.39582 8.53650 1.84104 -0.002394 0.003919 -0.007528
6.18509 2.16227 8.83697 0.006021 0.002038 0.015543
8.41034 7.47508 12.34717 -0.026594 0.002073 -0.006728
13.38899 13.08115 4.39390 -0.007739 -0.012756 -0.000325
12.28240 1.06160 10.90172 0.013110 -0.002834 0.000745
6.72179 5.66227 4.90279 0.011546 0.008107 -0.011756
3.76336 9.71944 9.47524 0.021204 -0.015282 -0.013646
12.04705 5.07413 7.33762 0.001886 -0.019745 0.009220
9.31192 10.62899 4.66993 0.000601 -0.022962 0.033877
3.78537 11.16426 6.71636 -0.001671 -0.010003 -0.005366
12.18575 4.89960 12.10865 0.003928 0.003702 -0.003178
12.52818 9.02067 10.07499 0.012383 -0.000636 0.009463
3.10163 6.28619 2.44882 -0.003022 -0.002971 0.008339
3.31839 10.53464 0.60365 0.002817 -0.021800 0.013649
12.25153 11.52416 12.64334 -0.002873 -0.001999 -0.004112
7.76608 1.06992 10.19269 -0.008433 -0.017751 -0.010054
4.79619 3.83744 7.97512 -0.007822 0.008278 -0.005320
9.76161 5.78150 13.28110 0.004795 -0.024161 -0.006151
6.48706 8.44514 11.38695 0.032873 -0.003442 0.001895
10.93050 2.78648 2.61326 -0.006081 0.000861 -0.006394
11.95066 11.34804 5.05164 0.015819 0.020848 -0.001793
1.50245 1.27224 4.57489 0.019627 0.011372 -0.011756
10.35466 13.37736 10.31898 0.011999 0.000538 -0.016965
2.25442 3.72763 11.02081 -0.004843 -0.014968 -0.015290
1.23585 1.01182 10.83163 -0.001231 -0.025008 -0.002779
4.70905 4.46449 5.12455 0.006042 -0.003610 -0.007185
8.18178 7.47576 4.87286 -0.010526 0.001005 0.012525
2.02410 8.15025 9.15878 0.001769 -0.012128 -0.013274
5.93762 10.64454 9.38036 -0.016118 0.008651 0.004858
6.20699 1.43781 3.14772 -0.007505 0.018124 -0.008072
10.52260 5.70099 9.00877 0.010434 -0.002267 -0.002676
13.04723 4.94096 5.20934 0.008751 -0.013779 0.007186
8.78196 10.92663 6.94011 -0.002186 0.002488 -0.014281
10.24341 9.73718 2.71808 0.002201 -0.001789 -0.000793
1.34627 9.95283 11.91772 0.004167 -0.015886 0.007521
1.04872 5.30337 0.47006 -0.000770 0.013892 -0.005459
5.22808 10.41107 2.41002 -0.015178 -0.006709 0.021946
5.38585 11.67831 4.53911 0.013199 0.016417 0.007161
2.21946 9.26488 6.19507 0.003259 0.016496 0.011437
2.07587 7.98583 4.06975 0.011144 0.019078 0.007135
6.50238 11.63978 6.70957 -0.001810 0.001125 -0.001140
7.52083 0.09119 7.71358 -0.010645 0.014542 0.015956
3.60407 1.72897 8.49427 0.015014 0.004653 0.007230
2.58244 13.22109 7.49727 0.013850 0.000452 -0.006634
5.37207 6.21405 9.68133 0.014668 0.002927 0.004301
8.93762 3.32729 11.86448 -0.015005 -0.006255 -0.011481
10.29324 7.73518 0.77322 -0.006756 -0.008323 -0.003911
12.02858 9.47793 0.84931 -0.003737 0.004830 -0.002212
10.13918 11.53122 11.04285 0.006281 0.000024 -0.001705
8.40579 9.78042 10.93185 0.013893 -0.013072 0.002210
1.24649 11.90194 0.10426 -0.000936 -0.007712 0.001596
1.81072 12.59864 2.42045 -0.010750 -0.001815 0.000960
11.07709 13.13421 3.24803 0.000379 -0.000306 -0.005336
10.51539 12.33965 0.97793 -0.004974 -0.004615 -0.004448
1.47391 1.84267 7.60325 -0.008657 -0.007772 0.002077
10.92794 12.28733 7.71157 0.000747 -0.000138 -0.008692
9.80673 1.12058 11.94011 -0.001367 0.002437 -0.002409
9.16072 1.90116 0.70974 -0.008244 0.002640 0.003000
13.28452 2.69394 1.64226 0.002449 0.002949 0.006797
0.48589 1.86537 12.88633 -0.000193 0.000478 -0.001995
8.96551 4.08876 1.18309 -0.002837 0.002128 -0.001793
7.05707 5.27376 2.22907 -0.007638 0.007241 0.003093
8.49804 4.16141 6.12697 -0.005608 0.003435 -0.000006
10.39215 2.92036 5.07059 0.001778 -0.000020 -0.002033
7.26456 9.14282 7.21479 -0.017453 -0.001306 0.005860
3.14560 6.19330 7.17497 0.008705 -0.002175 -0.005970
1.11699 10.20003 9.29009 -0.003302 -0.003278 -0.006151
13.42885 12.19568 9.93034 0.004324 0.012567 -0.000033
3.59417 0.31558 11.53303 0.000303 0.010393 -0.002515
4.75801 11.73814 11.02967 -0.007919 -0.014935 -0.015879
13.23068 3.37506 11.20956 -0.001676 0.009547 0.000291
11.50961 3.44347 9.42063 -0.001534 0.002046 -0.004634
1.17621 5.03420 6.92285 -0.000872 0.004293 -0.014435
2.91097 4.42223 8.57526 -0.013804 -0.011225 -0.005146
11.82167 7.33029 3.71798 -0.001437 -0.004820 0.010978
9.73722 8.46388 8.21953 0.004118 -0.000279 -0.021136
7.79646 10.70458 2.44852 0.007016 -0.003722 0.009767
6.37595 12.59937 1.72969 0.008499 0.008503 0.014984
7.86548 1.42479 5.00450 0.004417 -0.009733 -0.003818
9.29665 13.05940 5.73557 -0.005767 -0.019861 -0.016980
4.01227 2.71515 3.04150 0.010355 -0.005520 -0.001644
2.84087 3.46764 0.96668 0.013315 -0.006141 0.004367
5.87918 1.54989 12.04932 -0.001709 -0.007150 0.012577
7.06950 0.86576 0.62023 0.003043 -0.011136 0.002393
11.27917 6.66482 10.34191 0.018525 -0.001794 0.015120
3.75928 2.88706 12.20268 0.005495 -0.003273 0.006616
-----------------------------------------------------------------------------------
total drift: -0.032897 -0.021183 0.042739
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6286333106 eV
energy without entropy= -1428.6778034165 energy(sigma->0) = -1428.64502335
d Force = 0.4205538E-03[-0.314E-03, 0.116E-02] d Energy = 0.4507392E-03-0.302E-04
d Force =-0.4071697E+01[-0.407E+01,-0.407E+01] d Ewald =-0.4071697E+01-0.442E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2845585E-03 (-0.9314126E-02)
number of electron 692.0000085 magnetization
augmentation part 29.4969967 magnetization
free energy = -0.142862891670E+04 energy without entropy= -0.142867812438E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1604465E-03 (-0.1950057E-03)
number of electron 692.0000085 magnetization
augmentation part 29.4966687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
0.9643
free energy = -0.142862907714E+04 energy without entropy= -0.142867830032E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.8580857E-05 (-0.4646805E-05)
number of electron 692.0000085 magnetization
augmentation part 29.4966687 magnetization
free energy = -0.142862906856E+04 energy without entropy= -0.142867830383E+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 -55.2402 3 -55.2582 4 -57.1716 5 -55.1031
6 -55.3066 7 -55.3244 8 -55.2090 9 -57.2486 10 -57.2661
11 -55.3597 12 -54.4433 13 -54.3233 14 -55.8776 15 -54.3806
16 -54.4957 17 -55.6946 18 -54.2702 19 -54.3733 20 -55.4233
21 -54.4246 22 -54.2602 23 -57.4352 24 -55.5446 25 -55.5425
26 -57.4794 27 -55.4444 28 -55.5496 29 -55.5169 30 -55.3661
31 -57.4125 32 -57.4606 33 -55.3403 34 -54.1397 35 -54.0893
36 -55.4485 37 -53.9025 38 -54.1613 39 -55.5908 40 -54.1574
41 -54.3233 42 -55.2705 43 -54.2827 44 -54.1416 45 -57.3180
46 -55.3467 47 -55.4269 48 -57.3121 49 -55.2964 50 -55.4966
51 -55.2698 52 -55.2158 53 -56.9574 54 -57.5117 55 -55.3915
56 -54.2221 57 -54.3095 58 -55.7189 59 -54.1967 60 -54.2928
61 -55.9956 62 -54.4013 63 -54.5771 64 -55.4233 65 -54.6807
66 -54.5242 67 -57.2313 68 -55.4093 69 -55.4078 70 -57.2956
71 -55.2488 72 -55.3525 73 -55.4026 74 -55.3322 75 -57.3413
76 -57.1891 77 -55.3327 78 -54.1913 79 -54.2465 80 -55.7735
81 -54.1569 82 -54.2086 83 -56.4633 84 -55.0514 85 -55.0492
86 -56.0632 87 -55.1936 88 -54.6341 89 -57.8818 90 -55.6117
91 -55.6189 92 -57.7314 93 -55.4273 94 -55.4559 95 -55.4356
96 -55.4137 97 -57.3613 98 -57.3075 99 -55.4708 100 -54.5624
101 -54.4492 102 -55.8819 103 -54.3338 104 -54.5413 105 -55.4809
106 -53.8096 107 -53.8681 108 -53.6690 109 -53.9957 110 -54.0629
111 -70.2713 112 -70.6212 113 -70.9167 114 -70.8805 115 -70.6988
116 -70.5766 117 -70.6083 118 -70.7071 119 -71.2022 120 -70.8062
121 -77.2597 122 -75.8431 123 -75.8170 124 -75.9506 125 -76.0030
126 -76.8686 127 -76.1054 128 -76.1995 129 -76.1506 130 -76.1614
131 -77.3094 132 -76.0942 133 -75.9487 134 -75.5376 135 -75.7664
136 -77.1992 137 -75.8586 138 -76.0273 139 -76.0246 140 -75.8942
141 -77.1414 142 -76.6974 143 -76.4527 144 -76.0731 145 -75.9953
146 -37.9591 147 -38.1100 148 -37.6216 149 -37.6424 150 -37.7615
151 -37.7659 152 -37.4800 153 -37.5166 154 -37.7560 155 -37.6508
156 -38.4097 157 -38.2184 158 -37.2965 159 -37.4204 160 -36.9685
161 -37.2901 162 -37.3437 163 -37.4308 164 -37.5860 165 -37.4523
166 -38.2964 167 -38.1276 168 -37.2554 169 -37.7317 170 -37.4241
171 -37.4489 172 -37.6330 173 -37.7343 174 -38.0391 175 -37.8748
176 -38.1804 177 -38.2737 178 -37.2838 179 -37.6862 180 -37.3850
181 -37.2158 182 -37.8825 183 -38.1208 184 -38.1957 185 -37.7496
186 -38.3344 187 -38.3639 188 -37.7169 189 -37.7519 190 -37.6068
191 -37.8232 192 -36.9011 193 -37.0535 194 -37.3479 195 -37.5914
196 -39.8466 197 -36.8258
E-fermi : -0.4077 XC(G=0): -7.3491 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9877 2.00000
2 -22.6532 2.00000
3 -22.6400 2.00000
4 -22.6253 2.00000
5 -22.6168 2.00000
6 -22.5751 2.00000
7 -22.5527 2.00000
8 -22.5326 2.00000
9 -22.4685 2.00000
10 -22.4434 2.00000
11 -22.4020 2.00000
12 -22.3943 2.00000
13 -22.3545 2.00000
14 -22.2781 2.00000
15 -22.2218 2.00000
16 -22.1086 2.00000
17 -22.0892 2.00000
18 -21.9831 2.00000
19 -21.9349 2.00000
20 -21.8955 2.00000
21 -21.8887 2.00000
22 -21.8652 2.00000
23 -21.7977 2.00000
24 -21.7391 2.00000
25 -21.4994 2.00000
26 -20.2726 2.00000
27 -19.9422 2.00000
28 -19.8800 2.00000
29 -19.8653 2.00000
30 -19.7726 2.00000
31 -19.7337 2.00000
32 -19.7256 2.00000
33 -19.6940 2.00000
34 -19.6485 2.00000
35 -19.3774 2.00000
36 -18.1601 2.00000
37 -18.0957 2.00000
38 -17.9752 2.00000
39 -17.9313 2.00000
40 -17.7450 2.00000
41 -17.2791 2.00000
42 -17.1319 2.00000
43 -17.1117 2.00000
44 -16.9759 2.00000
45 -16.9031 2.00000
46 -16.8444 2.00000
47 -16.7671 2.00000
48 -16.6903 2.00000
49 -16.5915 2.00000
50 -16.4058 2.00000
51 -16.0199 2.00000
52 -15.9523 2.00000
53 -15.8600 2.00000
54 -15.7550 2.00000
55 -15.6182 2.00000
56 -15.3618 2.00000
57 -15.2705 2.00000
58 -15.2457 2.00000
59 -15.0679 2.00000
60 -15.0031 2.00000
61 -14.9869 2.00000
62 -14.7810 2.00000
63 -14.7508 2.00000
64 -14.7215 2.00000
65 -14.4239 2.00000
66 -14.3358 2.00000
67 -14.2921 2.00000
68 -14.2165 2.00000
69 -14.1972 2.00000
70 -14.1752 2.00000
71 -14.0833 2.00000
72 -14.0345 2.00000
73 -13.9905 2.00000
74 -13.9722 2.00000
75 -13.9286 2.00000
76 -13.8713 2.00000
77 -13.7160 2.00000
78 -13.6492 2.00000
79 -13.4942 2.00000
80 -13.3908 2.00000
81 -13.0441 2.00000
82 -12.9201 2.00000
83 -12.8787 2.00000
84 -12.7745 2.00000
85 -12.6642 2.00000
86 -12.5589 2.00000
87 -12.5448 2.00000
88 -12.5106 2.00000
89 -12.4497 2.00000
90 -12.2886 2.00000
91 -12.1699 2.00000
92 -11.9969 2.00000
93 -11.9564 2.00000
94 -11.7374 2.00000
95 -11.6985 2.00000
96 -11.6209 2.00000
97 -11.4607 2.00000
98 -11.4499 2.00000
99 -11.3247 2.00000
100 -11.2009 2.00000
101 -11.1674 2.00000
102 -11.0731 2.00000
103 -11.0417 2.00000
104 -10.9934 2.00000
105 -10.9700 2.00000
106 -10.8991 2.00000
107 -10.8357 2.00000
108 -10.6912 2.00000
109 -10.6466 2.00000
110 -10.5726 2.00000
111 -10.5479 2.00000
112 -10.5319 2.00000
113 -10.4207 2.00000
114 -10.3785 2.00000
115 -10.3331 2.00000
116 -10.2682 2.00000
117 -10.2676 2.00000
118 -10.2007 2.00000
119 -10.1873 2.00000
120 -10.1013 2.00000
121 -10.0566 2.00000
122 -10.0060 2.00000
123 -9.9215 2.00000
124 -9.8035 2.00000
125 -9.7135 2.00000
126 -9.5739 2.00000
127 -9.4755 2.00000
128 -9.4215 2.00000
129 -9.3321 2.00000
130 -9.2207 2.00000
131 -9.1769 2.00000
132 -9.1168 2.00000
133 -9.0984 2.00000
134 -9.0447 2.00000
135 -8.9482 2.00000
136 -8.8615 2.00000
137 -8.8176 2.00000
138 -8.8015 2.00000
139 -8.7886 2.00000
140 -8.7081 2.00000
141 -8.6922 2.00000
142 -8.4673 2.00000
143 -8.4041 2.00000
144 -8.3485 2.00000
145 -8.2851 2.00000
146 -8.1387 2.00000
147 -8.1039 2.00000
148 -8.0755 2.00000
149 -8.0062 2.00000
150 -7.9017 2.00000
151 -7.8589 2.00000
152 -7.8380 2.00000
153 -7.7947 2.00000
154 -7.7828 2.00000
155 -7.7078 2.00000
156 -7.6648 2.00000
157 -7.6221 2.00000
158 -7.5714 2.00000
159 -7.5278 2.00000
160 -7.4193 2.00000
161 -7.3905 2.00000
162 -7.3422 2.00000
163 -7.2956 2.00000
164 -7.2132 2.00000
165 -7.1957 2.00000
166 -7.1606 2.00000
167 -7.1404 2.00000
168 -7.1207 2.00000
169 -7.1144 2.00000
170 -7.0983 2.00000
171 -7.0543 2.00000
172 -7.0331 2.00000
173 -7.0225 2.00000
174 -7.0021 2.00000
175 -6.9627 2.00000
176 -6.9362 2.00000
177 -6.9112 2.00000
178 -6.8891 2.00000
179 -6.8540 2.00000
180 -6.8214 2.00000
181 -6.8115 2.00000
182 -6.7956 2.00000
183 -6.7476 2.00000
184 -6.7407 2.00000
185 -6.6900 2.00000
186 -6.6850 2.00000
187 -6.6603 2.00000
188 -6.6368 2.00000
189 -6.5882 2.00000
190 -6.5711 2.00000
191 -6.5227 2.00000
192 -6.4793 2.00000
193 -6.4596 2.00000
194 -6.4400 2.00000
195 -6.3986 2.00000
196 -6.3807 2.00000
197 -6.3766 2.00000
198 -6.3548 2.00000
199 -6.3358 2.00000
200 -6.2946 2.00000
201 -6.2689 2.00000
202 -6.2276 2.00000
203 -6.1955 2.00000
204 -6.1825 2.00000
205 -6.1462 2.00000
206 -6.1280 2.00000
207 -6.1032 2.00000
208 -6.0989 2.00000
209 -6.0501 2.00000
210 -6.0247 2.00000
211 -6.0044 2.00000
212 -5.9938 2.00000
213 -5.9506 2.00000
214 -5.9431 2.00000
215 -5.9175 2.00000
216 -5.9030 2.00000
217 -5.8896 2.00000
218 -5.8692 2.00000
219 -5.8486 2.00000
220 -5.8276 2.00000
221 -5.7962 2.00000
222 -5.7672 2.00000
223 -5.7550 2.00000
224 -5.7112 2.00000
225 -5.6922 2.00000
226 -5.6827 2.00000
227 -5.6368 2.00000
228 -5.6154 2.00000
229 -5.5752 2.00000
230 -5.5514 2.00000
231 -5.5319 2.00000
232 -5.5205 2.00000
233 -5.5155 2.00000
234 -5.4617 2.00000
235 -5.4483 2.00000
236 -5.3995 2.00000
237 -5.3779 2.00000
238 -5.3564 2.00000
239 -5.3264 2.00000
240 -5.3073 2.00000
241 -5.2847 2.00000
242 -5.2547 2.00000
243 -5.2410 2.00000
244 -5.2097 2.00000
245 -5.1898 2.00000
246 -5.1791 2.00000
247 -5.1184 2.00000
248 -5.1004 2.00000
249 -5.0937 2.00000
250 -5.0769 2.00000
251 -5.0565 2.00000
252 -5.0112 2.00000
253 -4.9797 2.00000
254 -4.9645 2.00000
255 -4.9383 2.00000
256 -4.9209 2.00000
257 -4.8534 2.00000
258 -4.8409 2.00000
259 -4.8172 2.00000
260 -4.7842 2.00000
261 -4.7705 2.00000
262 -4.7396 2.00000
263 -4.6938 2.00000
264 -4.6409 2.00000
265 -4.6272 2.00000
266 -4.5596 2.00000
267 -4.4933 2.00000
268 -4.4013 2.00000
269 -4.3442 2.00000
270 -4.3151 2.00000
271 -4.2922 2.00000
272 -4.1488 2.00000
273 -4.1408 2.00000
274 -4.1109 2.00000
275 -4.0832 2.00000
276 -3.9922 2.00000
277 -3.9915 2.00000
278 -3.8693 2.00000
279 -3.8172 2.00000
280 -3.7154 2.00000
281 -3.6096 2.00000
282 -3.5667 2.00000
283 -3.4517 2.00000
284 -3.4434 2.00000
285 -3.4251 2.00000
286 -3.4109 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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0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.574
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 -3797.16419 140.96602 -2977.23242 -194.30790 2257.99620 1111.33039
Hartree 6017.99393 9683.75557 6524.97484 -317.28545 1154.19323 206.18022
E(xc) -2772.13186 -2773.81348 -2771.75995 0.99064 5.78196 4.86581
Local -10852.83773-18545.28445-12237.10920 538.36700 -3341.66466 -1238.75607
n-local -1259.37485 -1258.16321 -1257.34607 -8.20295 0.05736 -5.08922
augment 137.10541 139.42921 140.84661 -0.36030 2.29480 0.26278
Kinetic 11608.52194 11698.59450 11660.79840 -16.94985 -80.34565 -75.13520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0729598 -18.7014511 -21.0134073 2.2511982 -1.6867550 3.6587027
in kB -14.3956344 -12.1967898 -13.7046110 1.4681958 -1.1000748 2.3861479
external PRESSURE = -13.4323451 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.440E+02 -.299E+02 -.180E+02 -.488E+02 0.330E+02 0.184E+02 0.481E+01 -.312E+01 -.438E+00 -.210E-03 -.299E-03 -.838E-03
-.142E+02 0.258E+02 0.249E+02 0.164E+02 -.273E+02 -.299E+02 -.221E+01 0.149E+01 0.508E+01 -.286E-03 0.352E-03 -.615E-04
-.398E+02 0.359E+02 0.208E+02 0.448E+02 -.388E+02 -.213E+02 -.495E+01 0.293E+01 0.487E+00 0.169E-03 0.326E-03 0.441E-03
0.557E+02 0.268E+01 0.315E+02 -.612E+02 -.452E+01 -.358E+02 0.556E+01 0.184E+01 0.431E+01 0.278E-03 0.504E-03 0.983E-04
0.974E+01 -.183E+02 0.175E+02 -.126E+02 0.201E+02 -.224E+02 0.291E+01 -.183E+01 0.484E+01 0.322E-03 0.159E-03 0.310E-03
-----------------------------------------------------------------------------------------------
0.861E+01 0.425E+01 0.602E+02 -.453E-12 0.128E-11 -.112E-11 -.863E+01 -.427E+01 -.603E+02 -.859E-02 0.890E-02 0.698E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60614 6.02411 11.86719 -0.000556 -0.010259 0.003026
0.29930 6.72484 12.46844 -0.000597 -0.020860 0.002532
0.38380 7.99984 11.89112 0.010555 0.029398 -0.007534
12.77411 8.11496 10.85974 -0.010747 -0.024142 0.009482
1.30658 8.94475 12.32603 0.004457 -0.017013 0.012136
2.12043 8.52885 13.37408 0.011758 0.021071 0.011760
2.04849 7.24564 0.46428 -0.015121 -0.031598 0.011239
1.14173 6.29077 0.01659 0.019251 0.026654 0.010275
2.89920 7.21638 1.68351 -0.012918 0.028334 -0.022978
3.01384 9.36079 0.74592 -0.015183 0.001488 -0.008733
3.65932 9.11585 3.11431 -0.003023 0.011331 0.008825
4.59273 10.14211 3.25213 -0.005665 -0.007289 -0.009017
4.67766 10.85828 4.44768 -0.019160 -0.016277 -0.000751
3.82367 10.52888 5.49876 0.020856 0.024103 0.004924
2.89733 9.48523 5.37010 0.007104 0.005579 -0.015953
2.81514 8.77960 4.18259 0.010854 0.015115 -0.007663
4.46723 12.33969 7.01705 0.036150 0.002809 -0.008407
5.85613 12.44489 7.05313 -0.009080 0.001804 0.006578
6.43659 0.03783 7.62767 -0.010552 -0.011105 -0.004950
5.62595 1.04749 8.15121 0.008775 0.014760 0.017373
4.23306 0.94901 8.07235 0.006947 -0.009515 -0.005470
3.66082 13.36301 7.50273 -0.024918 0.014806 0.010895
7.18042 2.08169 9.84794 0.011305 -0.009663 0.015431
7.29880 3.45320 10.41725 -0.020051 -0.014306 -0.024345
6.33844 4.26413 9.80447 -0.005775 0.020427 -0.003049
5.65166 3.46301 8.76579 0.027760 -0.002309 0.027885
6.13527 5.59712 10.15357 -0.000705 -0.028205 -0.022713
7.01170 6.08329 11.11594 0.024952 0.016365 0.025586
7.99172 5.27984 11.70502 0.006201 -0.024032 -0.009833
8.15921 3.93293 11.39962 0.013143 0.029909 0.018291
8.84586 6.13798 12.55690 -0.019795 0.009134 -0.016822
7.20492 7.47836 11.59705 -0.005018 0.019083 -0.019467
9.26602 8.59936 12.54570 -0.020025 -0.009708 0.002865
10.26778 8.54407 0.05166 -0.001836 0.015863 -0.019548
11.25385 9.52168 0.08494 -0.005119 -0.004902 0.001830
11.22188 10.57792 12.64884 -0.000644 0.018925 -0.008745
10.18535 10.68046 11.72002 0.020466 -0.004033 0.012074
9.20906 9.69034 11.66279 0.013560 0.008682 -0.010733
12.57898 12.02702 0.42555 0.006816 -0.012448 -0.002918
0.44855 12.16101 0.80015 -0.011235 0.001798 -0.001431
0.76764 12.56343 2.10324 0.007202 -0.005026 -0.012306
13.20816 12.86504 2.99544 0.001772 -0.007448 -0.006664
11.87417 12.83981 2.56560 0.002761 0.001982 0.006179
11.55491 12.40771 1.29460 -0.007936 0.006629 0.005121
12.55903 12.38289 5.29110 -0.017018 -0.010621 -0.004048
12.61194 13.09922 6.57103 -0.009405 0.005181 -0.001895
0.19252 0.48432 6.50312 0.004423 0.001372 0.004243
0.67457 0.53538 5.07794 -0.015351 -0.010649 0.020786
0.61121 1.17821 7.63583 -0.003810 -0.000388 -0.015645
13.31387 0.97285 8.78548 0.000808 -0.007412 0.020080
12.15235 0.20554 8.76467 -0.017936 -0.011431 -0.010597
11.78829 12.95813 7.67678 0.012194 0.007232 0.009798
11.45969 0.30968 10.06212 0.001545 -0.009492 -0.000072
0.04747 1.49841 10.19888 -0.017811 0.034916 -0.016705
11.92347 1.48306 12.21694 0.001260 -0.004390 -0.007299
10.57339 1.49536 12.61568 0.007391 -0.005872 -0.010079
10.20840 1.94131 0.41410 0.000061 -0.000500 -0.007246
11.17974 2.40813 1.30109 -0.005114 0.012929 0.010087
12.52527 2.37508 0.92645 -0.010078 -0.003995 -0.006759
12.89820 1.90433 13.14084 -0.001637 -0.001824 0.006802
9.78367 3.40487 3.06181 0.008273 -0.003731 0.001651
8.83642 4.05289 2.26161 -0.006477 0.001388 -0.001684
7.77221 4.73860 2.85484 0.001558 0.002704 0.012225
7.64418 4.78242 4.24204 -0.015491 -0.005941 0.003378
8.58610 4.11567 5.03900 0.008784 0.001228 -0.002173
9.64446 3.42714 4.45824 -0.009662 0.004500 -0.013366
5.41068 5.41162 5.41288 -0.033013 -0.014622 0.007274
5.13487 6.55416 6.36025 0.010296 -0.008855 -0.018548
6.24441 7.40817 6.34620 -0.004281 0.025728 0.018210
7.18800 6.91724 5.31759 -0.003929 -0.007502 -0.004303
6.38975 8.49241 7.20950 0.004967 -0.006342 -0.006798
5.31993 8.70376 8.06831 -0.022684 0.020152 0.020221
4.16511 7.91942 8.03212 -0.008044 -0.008749 -0.002880
4.04132 6.81070 7.18939 -0.008095 0.021667 0.013414
3.16239 8.54938 8.94172 0.013639 0.003233 -0.006684
5.12210 9.80721 9.04092 0.005297 -0.003487 -0.015415
3.05924 10.84492 10.01091 0.000347 -0.018490 -0.014466
1.69450 11.00139 9.74264 0.003102 0.023396 0.006585
1.02765 12.17423 10.09121 -0.010761 -0.009053 -0.007593
1.73225 13.25598 10.62876 -0.000319 0.003142 -0.001975
3.06232 13.05420 11.01612 -0.016839 0.002366 -0.003714
3.71837 11.85501 10.73340 -0.007606 0.027474 0.011168
1.49146 3.65587 10.05014 0.024579 0.018302 -0.016131
0.09251 3.07619 10.19950 -0.004922 -0.020455 0.014103
12.56600 3.60875 9.21292 -0.000360 0.003386 -0.003102
12.96233 4.33191 8.13874 0.007022 -0.003147 -0.002366
0.90191 4.55288 7.86138 0.008239 -0.000262 0.016267
1.85803 4.20495 8.75293 -0.001416 -0.006710 -0.007122
11.07815 5.90931 7.93120 -0.004741 -0.003070 0.001329
10.87042 7.03668 7.01565 0.005040 0.007617 -0.012292
11.51474 6.75213 5.80244 -0.003695 -0.009037 0.026260
12.30099 5.50559 5.98968 -0.004112 0.005891 -0.010638
11.38930 7.57902 4.68812 -0.006249 0.017680 -0.013457
10.63211 8.72720 4.90350 -0.013297 0.023110 0.002999
10.10999 9.05841 6.15609 -0.009982 0.019660 -0.025726
10.18678 8.21980 7.25628 -0.000037 0.000264 0.036240
9.33588 10.30999 6.03329 -0.009748 0.008891 -0.000113
10.10070 9.71639 3.92594 0.003133 -0.010107 0.014209
8.61767 11.75011 4.15032 0.014405 -0.021191 0.014148
7.82231 11.64114 3.00442 0.001739 0.014179 0.017187
7.03037 12.71469 2.59351 -0.006329 -0.009120 -0.013943
7.03461 0.36443 3.33969 0.015546 -0.005270 -0.001929
7.87653 0.48723 4.45145 -0.007566 0.007641 -0.000375
8.66718 12.96200 4.85267 -0.009988 0.016473 0.003037
5.58530 1.73070 1.94562 0.003776 -0.010762 0.006722
4.39954 2.46429 2.05272 0.011290 0.001163 -0.002337
3.75786 2.88025 0.88814 0.011023 -0.004956 0.015092
4.27967 2.55975 13.10154 -0.008813 -0.003620 0.015925
5.46184 1.82387 13.01883 -0.014980 0.004971 -0.003171
6.13352 1.41594 0.70012 -0.004785 0.005121 -0.005068
12.06280 6.91782 10.95351 0.003180 -0.011748 0.003125
3.39566 8.53689 1.84134 -0.006421 0.001686 -0.009591
6.18511 2.16219 8.83749 0.005381 0.003469 0.015723
8.41050 7.47508 12.34643 -0.023842 -0.001312 -0.003505
13.38890 13.08107 4.39380 -0.004610 -0.009720 -0.000595
12.28245 1.06151 10.90164 0.015098 -0.002954 0.000669
6.72175 5.66239 4.90291 0.003252 0.003134 -0.009574
3.76325 9.71968 9.47489 0.017948 -0.015961 -0.013395
12.04715 5.07448 7.33776 0.000141 -0.018478 0.005838
9.31164 10.62871 4.67033 0.001901 -0.021875 0.024443
3.78564 11.16480 6.71617 -0.000328 -0.003164 0.004411
12.18623 4.89936 12.10842 0.003630 -0.001320 -0.000176
12.52815 9.02023 10.07514 0.011341 0.005960 0.004392
3.10162 6.28686 2.44945 -0.005419 -0.003648 0.005495
3.31843 10.53465 0.60371 0.002800 -0.015464 0.010848
12.25141 11.52396 12.64327 -0.002787 -0.001636 -0.001778
7.76621 1.07013 10.19325 -0.008738 -0.019059 -0.010474
4.79634 3.83719 7.97533 -0.005827 0.007401 -0.003798
9.76151 5.78150 13.28073 0.007059 -0.023627 -0.004355
6.48733 8.44481 11.38588 0.027860 0.006452 0.000827
10.93022 2.78662 2.61318 -0.003597 0.000570 -0.004422
11.95066 11.34816 5.05164 0.009641 0.011177 -0.003823
1.50267 1.27193 4.57475 0.015309 0.007835 -0.009241
10.35498 13.37705 10.31925 0.006057 -0.002274 -0.016986
2.25451 3.72668 11.02026 0.000695 -0.015148 -0.011709
1.23589 1.01176 10.83119 0.000087 -0.022825 -0.000152
4.70871 4.46472 5.12467 0.007358 -0.002667 -0.007218
8.18157 7.47573 4.87317 -0.007501 0.002064 0.011443
2.02402 8.15062 9.15878 0.005262 -0.011235 -0.014309
5.93752 10.64466 9.38009 -0.016302 0.009277 0.004552
6.20733 1.43762 3.14780 -0.002771 0.013542 -0.005751
10.52265 5.70148 9.00885 0.011176 -0.003926 -0.002187
13.04693 4.94136 5.20916 0.010891 -0.016485 0.006131
8.78188 10.92635 6.94037 -0.002686 0.003059 -0.014957
10.24350 9.73738 2.71843 0.002541 -0.001804 -0.002830
1.34631 9.95273 11.91764 0.004762 -0.014880 0.007785
1.04896 5.30333 0.47052 -0.000643 0.013534 -0.004912
5.22809 10.41094 2.41000 -0.014113 -0.006088 0.020476
5.38636 11.67857 4.53891 0.013499 0.017030 0.007443
2.21976 9.26569 6.19539 0.000314 0.015936 0.015286
2.07568 7.98613 4.07047 0.010698 0.018934 0.006503
6.50298 11.64026 6.70988 -0.004758 0.002838 -0.000546
7.52088 0.09162 7.71434 -0.011807 0.014204 0.015738
3.60376 1.72936 8.49460 0.019030 0.000397 0.005221
2.58261 13.22153 7.49735 0.013989 -0.000554 -0.007574
5.37207 6.21410 9.68078 0.017943 0.000435 0.005793
8.93778 3.32721 11.86483 -0.017946 -0.004029 -0.013437
10.29327 7.73472 0.77310 -0.007347 -0.006097 -0.005748
12.02822 9.47781 0.84953 -0.004094 0.005116 -0.003505
10.13896 11.53113 11.04245 0.007589 -0.003059 0.000740
8.40613 9.77963 10.93138 0.012909 -0.011838 0.000994
1.24642 11.90152 0.10436 -0.000792 -0.007881 0.000545
1.81069 12.59863 2.42033 -0.009797 -0.002351 0.001077
11.07709 13.13438 3.24794 0.001553 -0.000793 -0.005229
10.51533 12.33962 0.97793 -0.005011 -0.004520 -0.004163
1.47393 1.84265 7.60303 -0.007835 -0.007212 0.002244
10.92786 12.28724 7.71169 0.002317 0.001250 -0.009663
9.80661 1.12058 11.94005 -0.000189 0.003083 -0.001847
9.16055 1.90115 0.70957 -0.007050 0.002979 0.002613
13.28436 2.69387 1.64230 0.002245 0.003013 0.006551
0.48577 1.86533 12.88636 -0.000426 0.000797 -0.001565
8.96496 4.08892 1.18309 -0.002169 0.002173 -0.001795
7.05683 5.27422 2.22915 -0.005797 0.005446 0.004763
8.49798 4.16156 6.12697 -0.005284 0.003047 -0.002153
10.39201 2.92043 5.07059 0.000884 0.000885 -0.003619
7.26459 9.14300 7.21477 -0.019008 -0.002265 0.005691
3.14527 6.19344 7.17521 0.009931 -0.001490 -0.006126
1.11640 10.19986 9.28989 -0.001179 0.000333 -0.004783
13.42865 12.19569 9.92985 0.006759 0.013632 0.001061
3.59440 0.31534 11.53276 -0.000942 0.010467 -0.003079
4.75771 11.73776 11.02917 -0.009096 -0.014000 -0.016107
13.23066 3.37482 11.20934 -0.001184 0.010144 -0.000526
11.50950 3.44338 9.42048 -0.001632 0.002662 -0.004986
1.17605 5.03425 6.92258 -0.001227 0.003171 -0.012792
2.91095 4.42181 8.57476 -0.012879 -0.011111 -0.005704
11.82144 7.33045 3.71782 -0.002264 -0.004311 0.013292
9.73694 8.46393 8.21987 0.005701 -0.000895 -0.023842
7.79641 10.70412 2.44854 0.007322 -0.002505 0.010697
6.37628 12.59912 1.72978 0.008433 0.009098 0.015687
7.86618 1.42474 5.00495 0.003139 -0.014015 -0.007371
9.29678 13.05874 5.73580 -0.007115 -0.019441 -0.018875
4.01290 2.71494 3.04174 0.009319 -0.004729 0.002464
2.84129 3.46789 0.96727 0.013655 -0.007223 0.004874
5.87905 1.54981 12.04940 -0.001567 -0.008254 0.010791
7.06956 0.86531 0.62000 0.005049 -0.012429 0.002027
11.27922 6.66453 10.34188 0.021604 -0.002050 0.018052
3.75913 2.88686 12.20304 0.006379 -0.003698 0.008463
-----------------------------------------------------------------------------------
total drift: -0.032501 -0.018107 0.034594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6290685635 eV
energy without entropy= -1428.6783038315 energy(sigma->0) = -1428.64548032
d Force = 0.4223651E-03[ 0.361E-03, 0.484E-03] d Energy = 0.4352529E-03-0.129E-04
d Force =-0.2039720E+01[-0.204E+01,-0.204E+01] d Ewald =-0.2039720E+01 0.243E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000435 1 .order -0.000422 -0.000484 -0.000361
(g-gl).g = 0.546E-02 g.g = 0.502E-02 gl.gl = 0.386E-02
g(Force) = 0.502E-02 g(Stress)= 0.000E+00 ortho =-0.707E-03
gamma = 1.41462
trial = 0.12042
opt step = 0.47568 (harmonic = 0.47568) maximal distance =0.00320975
next E = -1428.629588 (d E = -0.00096)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6889160E-03 (-0.8060606E-01)
number of electron 692.0000088 magnetization
augmentation part 29.4984909 magnetization
free energy = -0.142862838823E+04 energy without entropy= -0.142867768946E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1309574E-02 (-0.1645549E-02)
number of electron 692.0000088 magnetization
augmentation part 29.4975316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
0.9777
free energy = -0.142862969780E+04 energy without entropy= -0.142867908799E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.7687673E-04 (-0.4262574E-04)
number of electron 692.0000088 magnetization
augmentation part 29.4984996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
0.9698 2.0201
free energy = -0.142862962093E+04 energy without entropy= -0.142867903198E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1417277E-05 (-0.1821672E-04)
number of electron 692.0000088 magnetization
augmentation part 29.4988829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
2.3132 0.9443 0.9443
free energy = -0.142862961951E+04 energy without entropy= -0.142867911042E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.1006018E-05 (-0.3222674E-05)
number of electron 692.0000088 magnetization
augmentation part 29.4988829 magnetization
free energy = -0.142862962051E+04 energy without entropy= -0.142867911800E+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 -57.1505 2 -55.2405 3 -55.2583 4 -57.1712 5 -55.1026
6 -55.3067 7 -55.3243 8 -55.2085 9 -57.2451 10 -57.2635
11 -55.3565 12 -54.4405 13 -54.3199 14 -55.8757 15 -54.3770
16 -54.4936 17 -55.6947 18 -54.2705 19 -54.3731 20 -55.4228
21 -54.4246 22 -54.2606 23 -57.4341 24 -55.5440 25 -55.5414
26 -57.4769 27 -55.4447 28 -55.5487 29 -55.5156 30 -55.3661
31 -57.4119 32 -57.4605 33 -55.3408 34 -54.1408 35 -54.0909
36 -55.4503 37 -53.9033 38 -54.1609 39 -55.5920 40 -54.1583
41 -54.3240 42 -55.2716 43 -54.2834 44 -54.1428 45 -57.3180
46 -55.3466 47 -55.4268 48 -57.3117 49 -55.2960 50 -55.4965
51 -55.2695 52 -55.2159 53 -56.9565 54 -57.5117 55 -55.3921
56 -54.2224 57 -54.3101 58 -55.7199 59 -54.1975 60 -54.2937
61 -55.9970 62 -54.4019 63 -54.5774 64 -55.4235 65 -54.6814
66 -54.5253 67 -57.2320 68 -55.4092 69 -55.4068 70 -57.2936
71 -55.2484 72 -55.3520 73 -55.4014 74 -55.3318 75 -57.3386
76 -57.1884 77 -55.3314 78 -54.1905 79 -54.2461 80 -55.7746
81 -54.1569 82 -54.2078 83 -56.4626 84 -55.0501 85 -55.0484
86 -56.0625 87 -55.1931 88 -54.6329 89 -57.8811 90 -55.6115
91 -55.6188 92 -57.7319 93 -55.4290 94 -55.4551 95 -55.4354
96 -55.4146 97 -57.3589 98 -57.3079 99 -55.4719 100 -54.5641
101 -54.4513 102 -55.8841 103 -54.3372 104 -54.5425 105 -55.4819
106 -53.8093 107 -53.8689 108 -53.6701 109 -53.9961 110 -54.0633
111 -70.2692 112 -70.6168 113 -70.9180 114 -70.8829 115 -70.6986
116 -70.5752 117 -70.6088 118 -70.7083 119 -71.2027 120 -70.8088
121 -77.2609 122 -75.8425 123 -75.8167 124 -75.9454 125 -76.0021
126 -76.8699 127 -76.1054 128 -76.1953 129 -76.1497 130 -76.1627
131 -77.3120 132 -76.0961 133 -75.9470 134 -75.5377 135 -75.7659
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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 -3793.70553 144.90653 -2978.61063 -194.03257 2257.85382 1113.98440
Hartree 6022.03231 9687.03956 6523.55975 -316.64688 1153.67417 207.70853
E(xc) -2772.16669 -2773.84452 -2771.78953 0.98885 5.78214 4.87077
Local -10860.39998-18552.45204-12234.20796 537.38653 -3340.90320 -1242.80527
n-local -1259.38675 -1258.21590 -1257.37704 -8.19743 0.05561 -5.10888
augment 137.10537 139.44160 140.84539 -0.35944 2.29472 0.26213
Kinetic 11608.63346 11699.05076 11660.80586 -16.90138 -80.31548 -75.17733
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0734232 -18.2596327 -20.9597694 2.2376885 -1.5582298 3.7343492
in kB -14.3959366 -11.9086429 -13.6696293 1.4593850 -1.0162528 2.4354833
external PRESSURE = -13.3247363 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 13.538092910 0.000000000 0.000000000 0.073865648 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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0.653E+02 0.123E+02 -.877E+01 -.708E+02 -.125E+02 0.103E+02 0.557E+01 0.244E+00 -.155E+01 -.338E-03 -.243E-05 0.294E-03
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-----------------------------------------------------------------------------------------------
0.870E+01 0.423E+01 0.605E+02 -.776E-12 0.105E-11 0.458E-12 -.874E+01 -.425E+01 -.604E+02 0.895E-02 0.835E-04 -.608E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60710 6.02355 11.86764 0.000065 -0.001019 -0.001638
0.30018 6.72450 12.46961 -0.012430 -0.010422 -0.015809
0.38452 7.99974 11.89189 -0.014005 0.000112 -0.015952
12.77423 8.11406 10.86028 -0.005499 -0.030501 0.019576
1.30697 8.94472 12.32630 0.005687 -0.012236 0.009126
2.12051 8.52879 13.37421 0.019041 0.012082 0.025871
2.04861 7.24529 0.46500 0.006490 0.012022 0.014114
1.14256 6.29058 0.01796 -0.002889 0.009315 -0.004639
2.89882 7.21762 1.68423 0.001442 0.015745 0.003194
3.01349 9.36123 0.74607 -0.010745 -0.017003 0.006514
3.65869 9.11689 3.11565 0.004931 0.013734 -0.011300
4.59305 10.14291 3.25245 -0.023886 -0.024162 -0.004841
4.67872 10.85957 4.44748 -0.029841 -0.021106 0.011998
3.82447 10.53089 5.49900 0.013225 -0.001869 -0.025816
2.89753 9.48701 5.37087 0.026301 0.020962 -0.021485
2.81447 8.78062 4.18394 0.020351 0.025671 -0.011056
4.46858 12.34133 7.01700 -0.005137 -0.003469 -0.007287
5.85686 12.44605 7.05369 0.014610 -0.003281 0.004253
6.43672 0.03884 7.62900 -0.005447 -0.005898 -0.002185
5.62586 1.04826 8.15264 0.005039 -0.000633 0.009603
4.23280 0.95009 8.07314 0.008283 0.005393 0.003055
3.66130 13.36442 7.50295 -0.019217 -0.001517 0.002583
7.18057 2.08197 9.84915 0.010731 -0.017494 0.012004
7.29884 3.45320 10.41725 0.004310 0.001327 0.005887
6.33866 4.26400 9.80414 0.002889 0.022686 0.006488
5.65233 3.46243 8.76678 -0.002687 0.008994 -0.000494
6.13552 5.59704 10.15205 0.008093 -0.009192 -0.004508
7.01267 6.08325 11.11446 0.006820 0.000286 0.004957
7.99237 5.27976 11.70400 -0.000019 -0.012175 -0.008226
8.15980 3.93293 11.39999 0.002325 0.007544 -0.000867
8.84594 6.13828 12.55547 -0.013681 -0.000567 -0.012711
7.20591 7.47812 11.59452 -0.000228 0.006084 -0.015898
9.26659 8.59840 12.54463 -0.018715 0.004952 0.002716
10.26769 8.54307 0.05135 -0.005184 0.008840 -0.017159
11.25328 9.52087 0.08493 0.000205 0.014920 -0.005557
11.22129 10.57747 12.64849 0.005415 0.011112 -0.000974
10.18528 10.67992 11.71897 0.025097 0.004488 0.014035
9.20972 9.68933 11.66173 0.012821 0.002471 -0.009381
12.57881 12.02602 0.42573 -0.005537 -0.008200 -0.006943
0.44826 12.16011 0.80010 -0.005094 0.000426 -0.002877
0.76767 12.56283 2.10291 0.001876 -0.001847 -0.007775
13.20818 12.86477 2.99495 0.005879 -0.008055 0.006665
11.87425 12.83958 2.56560 -0.007447 0.004717 0.002209
11.55468 12.40740 1.29479 -0.001523 0.000042 -0.005248
12.55889 12.38285 5.29090 -0.006155 0.015628 0.006747
12.61173 13.09961 6.57085 -0.011099 -0.000088 -0.006423
0.19252 0.48458 6.50287 -0.005525 -0.009303 -0.012914
0.67447 0.53497 5.07764 0.000479 -0.000210 0.011619
0.61126 1.17835 7.63519 -0.005205 0.002050 -0.000688
13.31387 0.97291 8.78493 -0.006032 -0.015900 0.012784
12.15194 0.20579 8.76418 -0.006579 -0.006635 -0.005603
11.78791 12.95832 7.67651 0.010013 0.003096 0.005589
11.46001 0.30921 10.06211 0.011584 -0.002519 -0.001075
0.04797 1.49765 10.19815 -0.037160 0.058031 -0.012369
11.92332 1.48317 12.21660 0.004686 -0.003431 -0.006298
10.57322 1.49566 12.61528 0.003452 -0.008824 -0.011107
10.20805 1.94162 0.41370 0.000276 0.000652 -0.003048
11.17920 2.40850 1.30109 -0.006891 0.008912 -0.001305
12.52477 2.37516 0.92642 -0.009325 -0.001685 -0.001453
12.89779 1.90452 13.14087 0.000770 -0.006386 -0.000250
9.78310 3.40556 3.06158 0.004068 -0.004956 -0.000317
8.83549 4.05359 2.26170 -0.001912 -0.001994 -0.006800
7.77148 4.73939 2.85502 -0.003558 0.005381 0.006915
7.64364 4.78281 4.24213 -0.009187 -0.005962 0.006850
8.58591 4.11596 5.03878 -0.000419 0.006405 0.007933
9.64412 3.42757 4.45799 -0.003652 0.000609 -0.008283
5.40999 5.41200 5.41350 -0.026533 -0.016844 0.001912
5.13456 6.55440 6.36080 -0.002326 -0.005097 -0.009610
6.24417 7.40840 6.34677 -0.010177 0.013926 0.011379
7.18734 6.91687 5.31826 0.013364 0.011518 -0.005910
6.38967 8.49295 7.20930 -0.004576 0.000035 0.006439
5.31922 8.70459 8.06776 -0.006725 0.010359 0.006770
4.16450 7.92006 8.03173 -0.004462 -0.002551 0.001238
4.04049 6.81110 7.18980 0.001323 0.013166 0.001253
3.16230 8.55042 8.94117 -0.008320 -0.011651 -0.004530
5.12155 9.80785 9.03994 0.011139 0.003207 -0.010525
3.05813 10.84469 10.00950 0.002107 -0.000995 -0.004111
1.69330 11.00133 9.74146 0.005383 0.009246 0.002991
1.02720 12.17439 10.09003 -0.014013 0.002477 -0.001511
1.73223 13.25627 10.62778 -0.006836 -0.018532 -0.010539
3.06221 13.05407 11.01502 -0.018547 0.010760 0.002000
3.71740 11.85484 10.73208 0.001383 0.010329 0.007478
1.49163 3.65459 10.04866 0.009240 0.021407 -0.018046
0.09207 3.07599 10.19852 0.009323 -0.029305 0.016462
12.56561 3.60862 9.21226 -0.000807 0.001368 0.001236
12.96203 4.33217 8.13843 0.016531 -0.005920 -0.002085
0.90177 4.55255 7.86066 -0.001231 0.007823 0.004922
1.85800 4.20421 8.75156 0.002925 -0.012390 0.002941
11.07853 5.91028 7.93144 -0.005516 -0.009442 0.006885
10.87058 7.03722 7.01597 -0.008985 0.025946 -0.003620
11.51457 6.75271 5.80291 -0.004671 0.009717 -0.005473
12.30063 5.50669 5.98960 0.001452 -0.004238 -0.003925
11.38895 7.57957 4.68800 -0.008452 0.012186 0.004292
10.63167 8.72778 4.90408 0.006488 -0.002307 -0.005836
10.10966 9.05895 6.15626 -0.004170 -0.013025 0.018854
10.18638 8.22014 7.25720 0.004820 0.008835 0.009197
9.33547 10.30964 6.03358 -0.015066 0.012470 0.022999
10.10049 9.71623 3.92693 0.001251 -0.002958 0.000792
8.61774 11.74871 4.15076 0.002509 0.004793 0.015270
7.82271 11.63980 3.00461 0.001596 0.014691 0.021495
7.03118 12.71376 2.59401 -0.006257 -0.008506 -0.017225
7.03575 0.36349 3.34020 0.008477 0.013166 0.003087
7.87750 0.48681 4.45232 -0.008820 0.006992 -0.004398
8.66752 12.96098 4.85299 -0.003888 0.009255 0.009803
5.58621 1.72932 1.94606 0.001457 -0.004701 -0.012001
4.40073 2.46346 2.05364 0.015009 -0.001539 -0.013966
3.75844 2.87981 0.88963 0.015199 -0.004924 0.004207
4.27960 2.55905 13.10261 -0.011513 -0.002301 0.015207
5.46167 1.82280 13.01916 -0.021300 0.011675 0.001654
6.13401 1.41454 0.69984 -0.018369 0.012960 0.015920
12.06285 6.91691 10.95411 0.014154 -0.001841 0.006018
3.39520 8.53803 1.84222 -0.017311 -0.003666 -0.015548
6.18518 2.16195 8.83902 0.006945 0.006992 0.016159
8.41099 7.47510 12.34427 -0.018413 -0.010827 0.006128
13.38862 13.08082 4.39350 0.004035 -0.002120 -0.002338
12.28261 1.06122 10.90139 0.021731 -0.002738 0.000769
6.72163 5.66275 4.90326 -0.022203 -0.012530 -0.003765
3.76295 9.72038 9.47386 0.010560 -0.018254 -0.011796
12.04745 5.07551 7.33816 -0.005911 -0.015096 -0.005450
9.31082 10.62791 4.67151 0.006919 -0.017968 -0.004602
3.78642 11.16639 6.71560 0.009092 0.020379 0.028818
12.18766 4.89863 12.10775 0.000463 -0.019057 0.010206
12.52805 9.01893 10.07560 0.010813 0.015894 -0.002812
3.10159 6.28884 2.45131 -0.010327 -0.000681 -0.004070
3.31854 10.53468 0.60388 0.004575 0.009328 0.001869
12.25103 11.52337 12.64308 -0.004624 -0.001852 0.008264
7.76659 1.07075 10.19489 -0.003760 -0.027944 -0.007760
4.79680 3.83644 7.97595 0.008060 0.001366 0.007355
9.76123 5.78151 13.27966 0.008360 -0.020548 -0.002716
6.48812 8.44386 11.38272 0.014005 0.031125 -0.004172
10.92938 2.78704 2.61294 -0.001716 0.000866 -0.004998
11.95067 11.34851 5.05164 -0.008467 -0.017692 -0.009660
1.50331 1.27100 4.57434 0.002055 -0.001752 -0.002553
10.35591 13.37614 10.32002 -0.011173 -0.008834 -0.017894
2.25476 3.72389 11.01864 0.008654 -0.011968 -0.008162
1.23600 1.01160 10.82991 0.003857 -0.014697 0.008057
4.70771 4.46539 5.12503 0.011147 0.000666 -0.006008
8.18097 7.47566 4.87409 -0.006109 0.002699 0.012380
2.02379 8.15171 9.15875 0.015244 -0.009070 -0.016939
5.93722 10.64500 9.37932 -0.015721 0.011451 0.004503
6.20832 1.43707 3.14803 0.010824 -0.003214 -0.002575
10.52279 5.70293 9.00910 0.011676 -0.007466 -0.000795
13.04605 4.94251 5.20863 0.012072 -0.018626 0.006143
8.78162 10.92554 6.94115 -0.007289 0.010166 -0.010824
10.24378 9.73795 2.71945 0.000335 -0.002248 0.001684
1.34643 9.95243 11.91739 0.006579 -0.012036 0.008535
1.04965 5.30322 0.47188 -0.000323 0.011408 -0.003093
5.22809 10.41055 2.40996 -0.010828 -0.004408 0.015606
5.38788 11.67933 4.53832 0.015846 0.020666 0.008509
2.22065 9.26809 6.19633 -0.008180 0.013944 0.026524
2.07513 7.98700 4.07260 0.010254 0.018796 0.004582
6.50473 11.64168 6.71080 -0.014145 0.008616 0.001209
7.52104 0.09289 7.71660 -0.014818 0.013369 0.014548
3.60285 1.73050 8.49557 0.030485 -0.011284 -0.000508
2.58310 13.22281 7.49758 0.015258 -0.003718 -0.010398
5.37205 6.21423 9.67914 0.027370 -0.007004 0.010772
8.93824 3.32696 11.86587 -0.026546 0.002306 -0.019320
10.29334 7.73338 0.77274 -0.009207 0.000454 -0.010853
12.02715 9.47746 0.85021 -0.005758 0.006190 -0.008069
10.13832 11.53086 11.04127 0.011258 -0.011714 0.008076
8.40715 9.77730 10.93001 0.009176 -0.008029 -0.002894
1.24622 11.90029 0.10464 -0.000302 -0.007929 -0.002775
1.81062 12.59858 2.41996 -0.006784 -0.003684 0.001235
11.07707 13.13488 3.24766 0.005070 -0.002163 -0.005059
10.51515 12.33952 0.97792 -0.005568 -0.004078 -0.003560
1.47400 1.84260 7.60241 -0.004858 -0.005229 0.002669
10.92762 12.28696 7.71202 0.007041 0.005090 -0.012631
9.80624 1.12055 11.93987 0.003085 0.004845 -0.000455
9.16004 1.90114 0.70905 -0.003621 0.003918 0.001486
13.28392 2.69365 1.64242 0.001223 0.002959 0.005086
0.48544 1.86521 12.88646 -0.001858 0.001687 -0.000224
8.96335 4.08937 1.18308 -0.000079 0.002146 -0.002027
7.05609 5.27556 2.22939 -0.001029 0.000547 0.009011
8.49782 4.16199 6.12697 -0.004351 0.001921 -0.009021
10.39162 2.92063 5.07057 -0.002512 0.004017 -0.008949
7.26468 9.14354 7.21473 -0.023411 -0.005185 0.005391
3.14431 6.19387 7.17592 0.013497 0.000222 -0.006908
1.11467 10.19937 9.28932 0.004646 0.009952 -0.001182
13.42805 12.19571 9.92840 0.013177 0.016853 0.004515
3.59510 0.31461 11.53194 -0.005091 0.009719 -0.005117
4.75684 11.73663 11.02770 -0.014453 -0.011174 -0.017196
13.23059 3.37411 11.20869 0.000560 0.011883 -0.003637
11.50917 3.44309 9.42003 -0.002333 0.004611 -0.005886
1.17558 5.03439 6.92179 -0.002294 0.000355 -0.008020
2.91091 4.42058 8.57331 -0.008920 -0.009872 -0.007206
11.82073 7.33091 3.71735 -0.004956 -0.002526 0.020669
9.73613 8.46409 8.22089 0.009802 -0.002322 -0.030946
7.79624 10.70274 2.44862 0.008227 0.000586 0.012940
6.37727 12.59837 1.73002 0.008776 0.011290 0.018599
7.86827 1.42458 5.00629 -0.000780 -0.027290 -0.018480
9.29714 13.05678 5.73647 -0.011005 -0.018207 -0.024975
4.01475 2.71430 3.04245 0.006000 -0.002159 0.014950
2.84255 3.46863 0.96902 0.015274 -0.010803 0.006162
5.87868 1.54957 12.04961 -0.000752 -0.010954 0.004972
7.06975 0.86398 0.61934 0.013284 -0.016809 0.000642
11.27936 6.66366 10.34179 0.031626 -0.002415 0.027120
3.75868 2.88627 12.20411 0.009933 -0.004830 0.014570
-----------------------------------------------------------------------------------
total drift: -0.035585 -0.020213 0.040343
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6296205144 eV
energy without entropy= -1428.6791179959 energy(sigma->0) = -1428.64611967
d Force = 0.5175334E-03[-0.304E-04, 0.107E-02] d Energy = 0.5519509E-03-0.344E-04
d Force =-0.6020951E+01[-0.602E+01,-0.602E+01] d Ewald =-0.6020952E+01 0.602E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4850019E-03 (-0.4086632E-02)
number of electron 692.0000088 magnetization
augmentation part 29.4989074 magnetization
free energy = -0.142863010451E+04 energy without entropy= -0.142867960452E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.7458295E-04 (-0.9392733E-04)
number of electron 692.0000088 magnetization
augmentation part 29.4986984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9172
0.9172
free energy = -0.142863017909E+04 energy without entropy= -0.142867965984E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.5915907E-05 (-0.2705555E-05)
number of electron 692.0000088 magnetization
augmentation part 29.4986984 magnetization
free energy = -0.142863017318E+04 energy without entropy= -0.142867969448E+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 -55.2411 3 -55.2585 4 -57.1702 5 -55.1030
6 -55.3070 7 -55.3246 8 -55.2092 9 -57.2449 10 -57.2637
11 -55.3574 12 -54.4409 13 -54.3210 14 -55.8751 15 -54.3776
16 -54.4937 17 -55.6941 18 -54.2699 19 -54.3725 20 -55.4221
21 -54.4243 22 -54.2597 23 -57.4351 24 -55.5446 25 -55.5419
26 -57.4772 27 -55.4450 28 -55.5492 29 -55.5162 30 -55.3665
31 -57.4113 32 -57.4612 33 -55.3405 34 -54.1409 35 -54.0906
36 -55.4502 37 -53.9032 38 -54.1610 39 -55.5919 40 -54.1581
41 -54.3240 42 -55.2714 43 -54.2834 44 -54.1428 45 -57.3179
46 -55.3473 47 -55.4276 48 -57.3116 49 -55.2967 50 -55.4971
51 -55.2701 52 -55.2165 53 -56.9566 54 -57.5110 55 -55.3919
56 -54.2225 57 -54.3100 58 -55.7200 59 -54.1973 60 -54.2933
61 -55.9971 62 -54.4020 63 -54.5774 64 -55.4230 65 -54.6810
66 -54.5250 67 -57.2325 68 -55.4093 69 -55.4066 70 -57.2932
71 -55.2482 72 -55.3520 73 -55.4010 74 -55.3318 75 -57.3387
76 -57.1887 77 -55.3303 78 -54.1902 79 -54.2455 80 -55.7735
81 -54.1559 82 -54.2066 83 -56.4625 84 -55.0502 85 -55.0493
86 -56.0630 87 -55.1944 88 -54.6341 89 -57.8813 90 -55.6120
91 -55.6189 92 -57.7316 93 -55.4287 94 -55.4550 95 -55.4356
96 -55.4145 97 -57.3607 98 -57.3080 99 -55.4715 100 -54.5641
101 -54.4509 102 -55.8844 103 -54.3371 104 -54.5422 105 -55.4821
106 -53.8096 107 -53.8685 108 -53.6700 109 -53.9961 110 -54.0641
111 -70.2716 112 -70.6185 113 -70.9184 114 -70.8840 115 -70.6987
116 -70.5757 117 -70.6062 118 -70.7077 119 -71.2018 120 -70.8096
121 -77.2589 122 -75.8427 123 -75.8140 124 -75.9446 125 -76.0005
126 -76.8698 127 -76.1061 128 -76.1962 129 -76.1485 130 -76.1634
131 -77.3122 132 -76.0950 133 -75.9467 134 -75.5375 135 -75.7658
136 -77.2002 137 -75.8620 138 -76.0246 139 -76.0218 140 -75.8938
141 -77.1435 142 -76.6979 143 -76.4537 144 -76.0730 145 -75.9965
146 -37.9597 147 -38.1113 148 -37.6224 149 -37.6358 150 -37.7570
151 -37.7641 152 -37.4798 153 -37.5159 154 -37.7528 155 -37.6541
156 -38.4084 157 -38.2180 158 -37.2942 159 -37.4203 160 -36.9667
161 -37.2926 162 -37.3442 163 -37.4329 164 -37.5879 165 -37.4529
166 -38.2984 167 -38.1265 168 -37.2549 169 -37.7301 170 -37.4225
171 -37.4487 172 -37.6338 173 -37.7326 174 -38.0386 175 -37.8741
176 -38.1804 177 -38.2730 178 -37.2782 179 -37.6867 180 -37.3844
181 -37.2149 182 -37.8812 183 -38.1209 184 -38.1934 185 -37.7509
186 -38.3348 187 -38.3662 188 -37.7155 189 -37.7567 190 -37.6094
191 -37.8237 192 -36.9018 193 -37.0536 194 -37.3492 195 -37.5905
196 -39.8449 197 -36.8246
E-fermi : -0.4083 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 -22.6582 2.00000
3 -22.6415 2.00000
4 -22.6266 2.00000
5 -22.6209 2.00000
6 -22.5775 2.00000
7 -22.5536 2.00000
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9 -22.4696 2.00000
10 -22.4449 2.00000
11 -22.4033 2.00000
12 -22.3917 2.00000
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24 -21.7370 2.00000
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98 -11.4506 2.00000
99 -11.3254 2.00000
100 -11.2036 2.00000
101 -11.1677 2.00000
102 -11.0733 2.00000
103 -11.0420 2.00000
104 -10.9936 2.00000
105 -10.9692 2.00000
106 -10.8990 2.00000
107 -10.8360 2.00000
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109 -10.6466 2.00000
110 -10.5729 2.00000
111 -10.5488 2.00000
112 -10.5319 2.00000
113 -10.4206 2.00000
114 -10.3792 2.00000
115 -10.3327 2.00000
116 -10.2686 2.00000
117 -10.2680 2.00000
118 -10.2012 2.00000
119 -10.1874 2.00000
120 -10.1014 2.00000
121 -10.0570 2.00000
122 -10.0063 2.00000
123 -9.9217 2.00000
124 -9.8038 2.00000
125 -9.7138 2.00000
126 -9.5736 2.00000
127 -9.4758 2.00000
128 -9.4217 2.00000
129 -9.3323 2.00000
130 -9.2215 2.00000
131 -9.1775 2.00000
132 -9.1182 2.00000
133 -9.0974 2.00000
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137 -8.8185 2.00000
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139 -8.7894 2.00000
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148 -8.0772 2.00000
149 -8.0079 2.00000
150 -7.9019 2.00000
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152 -7.8402 2.00000
153 -7.7938 2.00000
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155 -7.7087 2.00000
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157 -7.6235 2.00000
158 -7.5728 2.00000
159 -7.5280 2.00000
160 -7.4203 2.00000
161 -7.3910 2.00000
162 -7.3423 2.00000
163 -7.2957 2.00000
164 -7.2133 2.00000
165 -7.1955 2.00000
166 -7.1602 2.00000
167 -7.1406 2.00000
168 -7.1213 2.00000
169 -7.1155 2.00000
170 -7.0996 2.00000
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201 -6.2690 2.00000
202 -6.2276 2.00000
203 -6.1963 2.00000
204 -6.1822 2.00000
205 -6.1463 2.00000
206 -6.1283 2.00000
207 -6.1036 2.00000
208 -6.0973 2.00000
209 -6.0502 2.00000
210 -6.0249 2.00000
211 -6.0044 2.00000
212 -5.9934 2.00000
213 -5.9500 2.00000
214 -5.9424 2.00000
215 -5.9178 2.00000
216 -5.9034 2.00000
217 -5.8896 2.00000
218 -5.8691 2.00000
219 -5.8492 2.00000
220 -5.8278 2.00000
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224 -5.7118 2.00000
225 -5.6922 2.00000
226 -5.6822 2.00000
227 -5.6366 2.00000
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230 -5.5517 2.00000
231 -5.5318 2.00000
232 -5.5210 2.00000
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234 -5.4616 2.00000
235 -5.4481 2.00000
236 -5.3997 2.00000
237 -5.3781 2.00000
238 -5.3570 2.00000
239 -5.3267 2.00000
240 -5.3070 2.00000
241 -5.2841 2.00000
242 -5.2551 2.00000
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244 -5.2097 2.00000
245 -5.1906 2.00000
246 -5.1794 2.00000
247 -5.1188 2.00000
248 -5.1010 2.00000
249 -5.0933 2.00000
250 -5.0765 2.00000
251 -5.0572 2.00000
252 -5.0112 2.00000
253 -4.9810 2.00000
254 -4.9649 2.00000
255 -4.9385 2.00000
256 -4.9211 2.00000
257 -4.8535 2.00000
258 -4.8415 2.00000
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260 -4.7840 2.00000
261 -4.7690 2.00000
262 -4.7396 2.00000
263 -4.6940 2.00000
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265 -4.6274 2.00000
266 -4.5597 2.00000
267 -4.4933 2.00000
268 -4.4015 2.00000
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270 -4.3157 2.00000
271 -4.2930 2.00000
272 -4.1490 2.00000
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275 -4.0831 2.00000
276 -3.9923 2.00000
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278 -3.8695 2.00000
279 -3.8174 2.00000
280 -3.7155 2.00000
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282 -3.5663 2.00000
283 -3.4515 2.00000
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286 -3.4112 2.00000
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342 -0.8992 2.00283
343 -0.7277 2.04641
344 -0.6566 2.07083
345 -0.5666 1.97561
346 -0.5440 1.90432
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348 0.5916 -0.00000
349 0.7887 -0.00000
350 0.8485 -0.00000
351 1.0216 -0.00000
352 1.1464 -0.00000
353 1.6002 -0.00000
354 1.6166 -0.00000
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400 5.0289 0.00000
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402 5.0887 0.00000
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406 5.2443 0.00000
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408 5.4104 0.00000
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410 5.5320 0.00000
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414 5.7961 0.00000
415 5.8662 0.00000
416 5.9398 0.00000
417 5.9830 0.00000
418 6.0715 0.00000
419 6.1443 0.00000
420 6.1688 0.00000
421 6.2099 0.00000
422 6.2721 0.00000
423 6.3157 0.00000
424 6.3507 0.00000
425 6.3553 0.00000
426 6.4257 0.00000
427 6.5042 0.00000
428 6.5580 0.00000
429 6.5890 0.00000
430 6.6669 0.00000
431 6.6907 0.00000
432 6.7081 0.00000
433 6.7210 0.00000
434 6.7733 0.00000
435 6.7892 0.00000
436 6.8406 0.00000
437 6.8730 0.00000
438 6.9058 0.00000
439 6.9283 0.00000
440 6.9876 0.00000
441 6.9979 0.00000
442 7.0211 0.00000
443 7.0702 0.00000
444 7.1206 0.00000
445 7.1385 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
9.116 -4.352 -0.454 -0.033 -0.313 -0.106 -0.004 -0.070
-4.352 2.229 0.287 0.053 0.240 0.067 0.003 0.045
-0.454 0.287 1.888 -0.197 0.245 0.204 -0.039 0.035
-0.033 0.053 -0.197 1.396 0.210 -0.039 0.118 0.027
-0.313 0.240 0.245 0.210 1.525 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 0.118 0.028 -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 -3793.21368 146.14282 -2978.68048 -193.73344 2258.04981 1114.56672
Hartree 6022.84577 9687.98714 6523.38181 -316.52973 1153.57339 208.14112
E(xc) -2772.18427 -2773.85908 -2771.80489 0.98924 5.78274 4.87101
Local -10861.74664-18554.60800-12233.92682 536.98935 -3340.92978 -1243.82090
n-local -1259.41826 -1258.23967 -1257.40070 -8.20123 0.05361 -5.10796
augment 137.10360 139.43539 140.84059 -0.35851 2.29334 0.26288
Kinetic 11608.81981 11699.11738 11660.90258 -16.89223 -80.35114 -75.16743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.9792858 -18.2096351 -20.8735360 2.2634585 -1.5280252 3.7454234
in kB -14.3345417 -11.8760352 -13.6133892 1.4761917 -0.9965538 2.4427058
external PRESSURE = -13.2746554 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.868E+01 0.419E+01 0.604E+02 0.508E-12 0.988E-12 0.142E-12 -.868E+01 -.423E+01 -.604E+02 -.230E-01 0.173E-01 0.436E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60728 6.02344 11.86771 -0.002568 -0.013556 0.002322
0.30023 6.72434 12.46969 -0.006859 -0.004118 -0.013047
0.38452 7.99973 11.89189 -0.010221 -0.008271 -0.007711
12.77420 8.11361 10.86056 -0.005823 -0.002371 0.000998
1.30709 8.94460 12.32643 0.004473 -0.010944 0.007692
2.12071 8.52889 13.37447 0.008034 0.005191 0.016050
2.04869 7.24533 0.46526 0.004953 0.014716 0.011262
1.14269 6.29063 0.01817 -0.005468 0.009349 -0.006406
2.89876 7.21800 1.68439 0.000987 0.003862 0.009203
3.01333 9.36116 0.74616 -0.001623 0.004404 0.006888
3.65862 9.11721 3.11580 -0.000319 0.004492 -0.021203
4.59289 10.14284 3.25247 -0.016212 -0.013385 -0.000841
4.67864 10.85962 4.44755 -0.006797 -0.003220 0.000548
3.82474 10.53126 5.49881 0.005635 0.001258 -0.005212
2.89781 9.48754 5.37081 0.010814 0.014574 -0.006609
2.81453 8.78105 4.18409 0.014383 0.021544 -0.009633
4.46879 12.34161 7.01692 -0.007543 0.004816 -0.001627
5.85713 12.44623 7.05384 0.005935 0.000607 0.004070
6.43669 0.03897 7.62924 -0.002538 -0.001366 0.001438
5.62589 1.04840 8.15299 0.003844 -0.002856 0.007916
4.23283 0.95034 8.07332 0.007963 -0.001138 0.000785
3.66121 13.36467 7.50301 0.001116 -0.000272 0.001079
7.18070 2.08186 9.84949 0.006638 -0.012216 0.009542
7.29888 3.45321 10.41731 0.007215 0.004043 0.010060
6.33873 4.26419 9.80414 0.007384 0.006389 0.003632
5.65243 3.46241 8.76696 0.001322 0.008357 0.003684
6.13564 5.59695 10.15172 0.013655 0.002546 0.005144
7.01292 6.08325 11.11422 -0.000208 -0.003548 -0.004447
7.99249 5.27963 11.70373 -0.001927 0.000580 -0.005921
8.15993 3.93300 11.40005 -0.004147 -0.000467 -0.008342
8.84583 6.13833 12.55508 0.001856 -0.009228 -0.001580
7.20609 7.47813 11.59390 -0.000381 0.007464 -0.012904
9.26652 8.59827 12.54446 -0.016903 0.006272 -0.000563
10.26763 8.54297 0.05113 -0.003078 0.006067 -0.011325
11.25317 9.52085 0.08487 -0.003485 0.012322 -0.006968
11.22123 10.57749 12.64841 0.009079 0.007915 0.004333
10.18550 10.67985 11.71890 0.015977 0.001922 0.006444
9.20996 9.68917 11.66144 0.013498 0.000876 -0.006377
12.57872 12.02576 0.42570 -0.006217 -0.005222 -0.003637
0.44816 12.15995 0.80007 -0.001908 -0.001342 -0.004766
0.76769 12.56270 2.10278 -0.002066 -0.001032 -0.004343
13.20824 12.86465 2.99492 0.001973 -0.007656 0.004855
11.87419 12.83958 2.56562 -0.001903 0.002064 -0.003185
11.55462 12.40734 1.29478 -0.001976 -0.000573 -0.003583
12.55881 12.38299 5.29092 -0.012933 0.000855 -0.001453
12.61159 13.09968 6.57076 -0.009256 0.001100 -0.005634
0.19247 0.48455 6.50271 -0.005225 -0.005550 -0.006055
0.67445 0.53489 5.07769 0.006034 0.002794 0.002634
0.61122 1.17840 7.63506 -0.010343 -0.002693 0.002135
13.31382 0.97278 8.78495 -0.005154 -0.010388 0.003973
12.15181 0.20578 8.76404 -0.000908 -0.002517 0.002460
11.78793 12.95838 7.67651 0.004546 -0.002259 0.000146
11.46018 0.30909 10.06209 0.001768 -0.005337 0.000345
0.04772 1.49805 10.19789 -0.025848 0.040765 -0.006548
11.92333 1.48316 12.21648 0.005081 -0.002913 -0.004381
10.57322 1.49564 12.61510 0.003486 -0.006131 -0.005308
10.20798 1.94168 0.41360 -0.001228 0.000057 -0.005185
11.17903 2.40865 1.30108 -0.006593 0.006545 -0.005247
12.52459 2.37517 0.92640 -0.004157 -0.000104 0.000785
12.89772 1.90450 13.14087 -0.000506 -0.006020 0.000022
9.78303 3.40565 3.06154 -0.001216 -0.002343 -0.003912
8.83530 4.05371 2.26165 -0.002243 -0.001257 -0.002004
7.77131 4.73959 2.85512 -0.000599 0.002267 0.003947
7.64345 4.78283 4.24221 -0.008218 -0.005456 0.007180
8.58587 4.11607 5.03882 -0.001224 0.005461 0.002322
9.64402 3.42766 4.45787 -0.003369 0.001121 -0.003428
5.40961 5.41191 5.41363 -0.008026 0.000469 0.003261
5.13448 6.55439 6.36082 -0.006944 0.000792 -0.002629
6.24403 7.40857 6.34698 -0.007942 0.002433 0.001059
7.18734 6.91691 5.31832 -0.004472 0.003260 0.002631
6.38961 8.49306 7.20932 -0.012111 0.001469 0.011316
5.31903 8.70485 8.06772 -0.001141 0.004218 -0.000654
4.16435 7.92016 8.03166 -0.001099 0.002359 0.002581
4.04035 6.81130 7.18989 0.004635 0.006711 -0.005151
3.16221 8.55051 8.94103 0.003286 -0.009141 -0.007117
5.12155 9.80800 9.03965 0.003911 0.001694 -0.008026
3.05794 10.84463 10.00919 0.005848 0.004171 -0.001023
1.69312 11.00141 9.74126 0.003598 0.004018 -0.000471
1.02699 12.17444 10.08979 -0.004886 -0.000450 -0.001757
1.73216 13.25616 10.62750 -0.011391 -0.011976 -0.009584
3.06202 13.05414 11.01483 -0.011614 0.005000 0.001715
3.71723 11.85491 10.73190 -0.005675 0.005172 0.001973
1.49175 3.65455 10.04822 0.004646 0.010711 -0.006853
0.09207 3.07568 10.19849 0.008712 -0.016671 0.007757
12.56553 3.60861 9.21214 0.002718 -0.000554 0.003139
12.96213 4.33216 8.13835 0.010002 -0.005617 -0.000247
0.90173 4.55255 7.86057 0.002196 0.007699 0.001475
1.85802 4.20396 8.75133 0.001239 -0.008706 -0.002509
11.07855 5.91038 7.93154 -0.001719 -0.004294 -0.002402
10.87052 7.03756 7.01599 -0.002951 0.012437 0.000487
11.51449 6.75290 5.80295 -0.004764 0.010404 -0.004856
12.30057 5.50686 5.98955 0.002430 -0.006734 -0.002331
11.38881 7.57979 4.68802 -0.005378 0.006891 0.005943
10.63165 8.72787 4.90414 0.003186 -0.000955 0.001639
10.10956 9.05893 6.15647 -0.004130 -0.009002 0.015131
10.18635 8.22029 7.25746 0.007072 0.009164 -0.001749
9.33525 10.30969 6.03384 -0.004526 -0.001579 0.011028
10.10047 9.71617 3.92712 0.001201 -0.002037 0.000919
8.61778 11.74849 4.15098 0.000915 0.009104 0.015045
7.82280 11.63969 3.00485 -0.001134 0.007374 0.014342
7.03127 12.71351 2.59394 0.003075 0.002081 0.000562
7.03605 0.36344 3.34032 0.005552 0.004606 -0.004159
7.87760 0.48680 4.45244 -0.004391 -0.002384 -0.006175
8.66755 12.96088 4.85314 -0.007489 0.003337 0.002417
5.58639 1.72901 1.94603 0.000638 -0.002522 -0.005364
4.40109 2.46328 2.05368 0.012061 -0.000988 -0.001249
3.75868 2.87968 0.88994 0.009932 -0.002278 0.003733
4.27948 2.55890 13.10295 -0.008861 -0.003140 0.008775
5.46145 1.82271 13.01924 -0.015548 0.007455 0.003790
6.13393 1.41440 0.69994 -0.006196 0.004422 0.006588
12.06299 6.91672 10.95428 0.015029 -0.003412 0.008612
3.39495 8.53821 1.84225 -0.012842 0.000403 -0.005321
6.18525 2.16197 8.83946 0.004652 0.003729 0.013506
8.41091 7.47500 12.34392 -0.013122 -0.007451 0.007865
13.38860 13.08075 4.39343 0.004296 -0.001008 0.002367
12.28284 1.06114 10.90135 0.013794 -0.003270 -0.000802
6.72140 5.66270 4.90329 -0.019884 -0.007277 -0.001211
3.76298 9.72034 9.47356 0.003268 -0.010632 -0.006946
12.04745 5.07557 7.33818 -0.006436 -0.012243 -0.007665
9.31073 10.62760 4.67169 0.001919 -0.009232 -0.004266
3.78665 11.16688 6.71576 0.006113 0.009541 0.017306
12.18794 4.89831 12.10771 0.003217 -0.009874 0.007830
12.52814 9.01883 10.07566 0.012786 -0.000291 0.009448
3.10149 6.28921 2.45162 -0.010953 0.001415 -0.005429
3.31860 10.53477 0.60393 0.000072 -0.003747 0.002743
12.25092 11.52324 12.64312 -0.002490 -0.000373 0.006688
7.76663 1.07061 10.19512 -0.003338 -0.028118 -0.006581
4.79696 3.83632 7.97614 0.002497 0.003480 0.001758
9.76125 5.78132 13.27943 -0.002758 -0.014180 -0.011264
6.48840 8.44397 11.38209 0.015484 0.029081 -0.005870
10.92921 2.78712 2.61285 0.000376 0.000718 -0.002643
11.95060 11.34842 5.05155 -0.002151 -0.005128 -0.005495
1.50345 1.27081 4.57424 -0.001831 -0.005128 0.001764
10.35598 13.37588 10.32000 -0.002045 -0.005273 -0.018161
2.25489 3.72326 11.01826 0.011077 -0.010613 -0.009558
1.23605 1.01143 10.82975 -0.000998 -0.007423 0.005868
4.70762 4.46552 5.12504 -0.002416 -0.015004 -0.009526
8.18080 7.47567 4.87437 0.007584 0.008602 0.005556
2.02389 8.15183 9.15859 0.002251 -0.012439 -0.014163
5.93702 10.64518 9.37922 -0.011393 0.014823 0.004233
6.20860 1.43693 3.14805 0.009837 -0.000820 -0.002332
10.52293 5.70314 9.00914 0.008544 -0.008935 0.006084
13.04600 4.94255 5.20858 0.009822 -0.016320 0.007294
8.78151 10.92548 6.94120 -0.013913 0.017628 -0.001556
10.24383 9.73804 2.71966 0.000881 -0.002257 -0.001299
1.34652 9.95226 11.91742 0.006895 -0.011254 0.008620
1.04977 5.30331 0.47210 -0.000203 0.010740 -0.002371
5.22800 10.41043 2.41010 -0.009748 -0.003838 0.013756
5.38831 11.67966 4.53829 0.004266 0.007386 0.006763
2.22074 9.26867 6.19675 0.000741 0.016841 0.015198
2.07512 7.98734 4.07304 0.011742 0.020691 0.004258
6.50493 11.64203 6.71098 -0.010962 0.004567 -0.000290
7.52093 0.09326 7.71716 -0.013049 0.012450 0.014134
3.60296 1.73062 8.49575 0.027849 -0.007957 0.001487
2.58333 13.22301 7.49753 0.005406 -0.004816 -0.010303
5.37230 6.21419 9.67893 0.024865 -0.005420 0.008576
8.93808 3.32693 11.86589 -0.022205 0.000291 -0.016436
10.29327 7.73313 0.77258 -0.009070 0.003941 -0.013661
12.02690 9.47745 0.85026 -0.004865 0.006151 -0.007462
10.13830 11.53070 11.04112 0.012617 -0.011136 0.008093
8.40743 9.77679 10.92972 0.009015 -0.005895 -0.004658
1.24618 11.89999 0.10467 -0.001452 -0.007518 -0.002369
1.81054 12.59853 2.41991 -0.004398 -0.004049 0.001024
11.07711 13.13495 3.24756 0.002316 -0.001118 -0.002301
10.51507 12.33946 0.97789 -0.004689 -0.003794 -0.003121
1.47396 1.84254 7.60231 -0.003691 -0.003965 0.002644
10.92764 12.28696 7.71197 0.007909 0.006083 -0.012347
9.80620 1.12059 11.93984 0.001747 0.003755 -0.002410
9.15992 1.90117 0.70897 -0.001771 0.003989 0.000468
13.28384 2.69364 1.64249 -0.001631 0.001899 0.002622
0.48536 1.86520 12.88647 -0.001105 0.001598 0.000002
8.96305 4.08948 1.18307 0.000203 0.002397 -0.003243
7.05595 5.27582 2.22952 -0.001047 0.000426 0.009338
8.49775 4.16209 6.12688 -0.004099 0.001776 -0.005396
10.39152 2.92071 5.07048 -0.002664 0.004323 -0.009403
7.26448 9.14359 7.21477 -0.019719 -0.002792 0.005130
3.14426 6.19395 7.17599 0.012794 0.000808 -0.006389
1.11438 10.19937 9.28920 0.006064 0.012152 -0.000259
13.42806 12.19587 9.92817 0.006784 0.016646 0.003687
3.59518 0.31457 11.53173 -0.007594 0.009717 -0.005904
4.75655 11.73631 11.02726 -0.009548 -0.009552 -0.014709
13.23058 3.37408 11.20853 0.001292 0.012206 -0.002371
11.50909 3.44308 9.41990 -0.002379 0.004889 -0.006289
1.17547 5.03442 6.92157 -0.002741 -0.001173 -0.004757
2.91081 4.42026 8.57297 -0.005715 -0.009513 -0.007610
11.82055 7.33097 3.71745 -0.004453 -0.002288 0.018597
9.73607 8.46409 8.22080 0.006077 -0.000131 -0.021450
7.79629 10.70249 2.44876 0.008616 0.004858 0.016185
6.37753 12.59833 1.73024 0.002529 0.009264 0.009774
7.86865 1.42430 5.00638 -0.001911 -0.020012 -0.014972
9.29710 13.05624 5.73637 -0.006621 -0.015124 -0.017240
4.01515 2.71416 3.04272 0.008623 -0.003475 0.009187
2.84292 3.46866 0.96941 0.014684 -0.010642 0.007020
5.87860 1.54942 12.04970 -0.002808 -0.010143 0.006480
7.06990 0.86358 0.61922 0.003377 -0.010759 0.001452
11.27967 6.66348 10.34202 0.026140 -0.003820 0.023076
3.75869 2.88611 12.20445 0.007733 -0.003896 0.013805
-----------------------------------------------------------------------------------
total drift: -0.029581 -0.023120 0.027078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6301731773 eV
energy without entropy= -1428.6796944770 energy(sigma->0) = -1428.64668028
d Force = 0.5508131E-03[ 0.432E-03, 0.670E-03] d Energy = 0.5526629E-03-0.185E-05
d Force =-0.1658312E+01[-0.166E+01,-0.166E+01] d Ewald =-0.1658311E+01-0.773E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000553 1 .order -0.000551 -0.000670 -0.000432
(g-gl).g = 0.175E-02 g.g = 0.353E-02 gl.gl = 0.502E-02
g(Force) = 0.353E-02 g(Stress)= 0.000E+00 ortho =-0.855E-04
gamma = 0.34899
trial = 0.19147
opt step = 0.53841 (harmonic = 0.53841) maximal distance =0.00163006
next E = -1428.630562 (d E = -0.00094)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1495910E-03 (-0.1329133E-01)
number of electron 692.0000089 magnetization
augmentation part 29.4996669 magnetization
free energy = -0.142863032868E+04 energy without entropy= -0.142867977967E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2214621E-03 (-0.2944180E-03)
number of electron 692.0000089 magnetization
augmentation part 29.4993061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
0.9506
free energy = -0.142863055015E+04 energy without entropy= -0.142868000790E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2003523E-04 (-0.9858954E-05)
number of electron 692.0000089 magnetization
augmentation part 29.4996201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
0.9719 1.8989
free energy = -0.142863053011E+04 energy without entropy= -0.142868002373E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.3254398E-05 (-0.4206115E-05)
number of electron 692.0000089 magnetization
augmentation part 29.4996201 magnetization
free energy = -0.142863052686E+04 energy without entropy= -0.142868000139E+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 -55.2429 3 -55.2603 4 -57.1714 5 -55.1049
6 -55.3084 7 -55.3259 8 -55.2107 9 -57.2454 10 -57.2639
11 -55.3595 12 -54.4423 13 -54.3232 14 -55.8754 15 -54.3805
16 -54.4961 17 -55.6927 18 -54.2682 19 -54.3707 20 -55.4205
21 -54.4225 22 -54.2579 23 -57.4347 24 -55.5444 25 -55.5410
26 -57.4769 27 -55.4444 28 -55.5493 29 -55.5157 30 -55.3655
31 -57.4115 32 -57.4619 33 -55.3408 34 -54.1414 35 -54.0910
36 -55.4507 37 -53.9027 38 -54.1609 39 -55.5927 40 -54.1581
41 -54.3240 42 -55.2720 43 -54.2832 44 -54.1429 45 -57.3179
46 -55.3483 47 -55.4286 48 -57.3119 49 -55.2976 50 -55.4977
51 -55.2704 52 -55.2169 53 -56.9571 54 -57.5095 55 -55.3922
56 -54.2227 57 -54.3101 58 -55.7203 59 -54.1975 60 -54.2934
61 -55.9971 62 -54.4015 63 -54.5765 64 -55.4219 65 -54.6803
66 -54.5247 67 -57.2321 68 -55.4086 69 -55.4056 70 -57.2928
71 -55.2472 72 -55.3510 73 -55.3991 74 -55.3306 75 -57.3361
76 -57.1868 77 -55.3268 78 -54.1873 79 -54.2416 80 -55.7697
81 -54.1530 82 -54.2038 83 -56.4635 84 -55.0505 85 -55.0506
86 -56.0640 87 -55.1963 88 -54.6350 89 -57.8820 90 -55.6116
91 -55.6187 92 -57.7324 93 -55.4279 94 -55.4536 95 -55.4347
96 -55.4127 97 -57.3600 98 -57.3067 99 -55.4700 100 -54.5633
101 -54.4498 102 -55.8835 103 -54.3357 104 -54.5409 105 -55.4803
106 -53.8089 107 -53.8678 108 -53.6688 109 -53.9957 110 -54.0636
111 -70.2766 112 -70.6213 113 -70.9179 114 -70.8862 115 -70.6995
116 -70.5766 117 -70.6032 118 -70.7048 119 -71.2019 120 -70.8082
121 -77.2598 122 -75.8422 123 -75.8111 124 -75.9439 125 -75.9974
126 -76.8722 127 -76.1059 128 -76.1976 129 -76.1465 130 -76.1637
131 -77.3143 132 -76.0925 133 -75.9460 134 -75.5363 135 -75.7665
136 -77.1953 137 -75.8648 138 -76.0276 139 -76.0218 140 -75.8929
141 -77.1422 142 -76.7002 143 -76.4541 144 -76.0748 145 -75.9958
146 -37.9595 147 -38.1122 148 -37.6247 149 -37.6288 150 -37.7517
151 -37.7650 152 -37.4823 153 -37.5151 154 -37.7532 155 -37.6580
156 -38.4105 157 -38.2208 158 -37.2919 159 -37.4211 160 -36.9667
161 -37.2933 162 -37.3431 163 -37.4340 164 -37.5897 165 -37.4521
166 -38.3000 167 -38.1264 168 -37.2558 169 -37.7285 170 -37.4205
171 -37.4485 172 -37.6337 173 -37.7318 174 -38.0399 175 -37.8735
176 -38.1831 177 -38.2729 178 -37.2740 179 -37.6887 180 -37.3824
181 -37.2152 182 -37.8827 183 -38.1221 184 -38.1933 185 -37.7539
186 -38.3356 187 -38.3714 188 -37.7117 189 -37.7621 190 -37.6131
191 -37.8268 192 -36.8986 193 -37.0540 194 -37.3485 195 -37.5848
196 -39.8522 197 -36.8253
E-fermi : -0.4084 XC(G=0): -7.3487 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9904 2.00000
2 -22.6518 2.00000
3 -22.6405 2.00000
4 -22.6278 2.00000
5 -22.6237 2.00000
6 -22.5760 2.00000
7 -22.5526 2.00000
8 -22.5377 2.00000
9 -22.4704 2.00000
10 -22.4432 2.00000
11 -22.4067 2.00000
12 -22.3907 2.00000
13 -22.3578 2.00000
14 -22.2826 2.00000
15 -22.2196 2.00000
16 -22.1097 2.00000
17 -22.0870 2.00000
18 -21.9882 2.00000
19 -21.9289 2.00000
20 -21.8905 2.00000
21 -21.8872 2.00000
22 -21.8762 2.00000
23 -21.7956 2.00000
24 -21.7309 2.00000
25 -21.5003 2.00000
26 -20.2728 2.00000
27 -19.9481 2.00000
28 -19.8879 2.00000
29 -19.8737 2.00000
30 -19.7727 2.00000
31 -19.7336 2.00000
32 -19.7236 2.00000
33 -19.6938 2.00000
34 -19.6507 2.00000
35 -19.3798 2.00000
36 -18.1611 2.00000
37 -18.0991 2.00000
38 -17.9767 2.00000
39 -17.9301 2.00000
40 -17.7469 2.00000
41 -17.2806 2.00000
42 -17.1316 2.00000
43 -17.1126 2.00000
44 -16.9761 2.00000
45 -16.9049 2.00000
46 -16.8466 2.00000
47 -16.7653 2.00000
48 -16.6901 2.00000
49 -16.5923 2.00000
50 -16.4079 2.00000
51 -16.0215 2.00000
52 -15.9543 2.00000
53 -15.8602 2.00000
54 -15.7561 2.00000
55 -15.6197 2.00000
56 -15.3651 2.00000
57 -15.2716 2.00000
58 -15.2498 2.00000
59 -15.0687 2.00000
60 -15.0061 2.00000
61 -14.9891 2.00000
62 -14.7833 2.00000
63 -14.7525 2.00000
64 -14.7227 2.00000
65 -14.4236 2.00000
66 -14.3376 2.00000
67 -14.2919 2.00000
68 -14.2174 2.00000
69 -14.1976 2.00000
70 -14.1763 2.00000
71 -14.0845 2.00000
72 -14.0335 2.00000
73 -13.9914 2.00000
74 -13.9709 2.00000
75 -13.9284 2.00000
76 -13.8712 2.00000
77 -13.7159 2.00000
78 -13.6498 2.00000
79 -13.4948 2.00000
80 -13.3910 2.00000
81 -13.0449 2.00000
82 -12.9221 2.00000
83 -12.8800 2.00000
84 -12.7806 2.00000
85 -12.6654 2.00000
86 -12.5612 2.00000
87 -12.5454 2.00000
88 -12.5107 2.00000
89 -12.4508 2.00000
90 -12.2898 2.00000
91 -12.1723 2.00000
92 -11.9991 2.00000
93 -11.9631 2.00000
94 -11.7387 2.00000
95 -11.6981 2.00000
96 -11.6223 2.00000
97 -11.4630 2.00000
98 -11.4510 2.00000
99 -11.3255 2.00000
100 -11.2048 2.00000
101 -11.1676 2.00000
102 -11.0736 2.00000
103 -11.0421 2.00000
104 -10.9925 2.00000
105 -10.9718 2.00000
106 -10.8987 2.00000
107 -10.8344 2.00000
108 -10.6921 2.00000
109 -10.6473 2.00000
110 -10.5732 2.00000
111 -10.5490 2.00000
112 -10.5319 2.00000
113 -10.4220 2.00000
114 -10.3799 2.00000
115 -10.3352 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 -3792.32194 148.38460 -2978.80704 -193.19130 2258.40505 1115.62159
Hartree 6024.23537 9689.74894 6523.16808 -316.29562 1153.45762 208.87193
E(xc) -2772.21944 -2773.88940 -2771.83640 0.99026 5.78418 4.87116
Local -10864.07928-18558.53327-12233.52530 536.25475 -3341.04226 -1245.60396
n-local -1259.46352 -1258.27768 -1257.44094 -8.20859 0.04953 -5.10467
augment 137.10525 139.43042 140.83714 -0.35694 2.29166 0.26412
Kinetic 11609.12483 11699.24950 11661.06677 -16.89411 -80.39800 -75.15166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8043510 -18.0724942 -20.7233109 2.2984495 -1.4522157 3.7685095
in kB -14.2204520 -11.7865941 -13.5154148 1.4990123 -0.9471120 2.4577622
external PRESSURE = -13.1741536 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 13.538092910 0.000000000 0.000000000 0.073865648 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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0.482E+02 0.329E+02 -.632E+01 -.529E+02 -.366E+02 0.656E+01 0.466E+01 0.363E+01 -.250E+00 -.431E-03 0.534E-04 -.200E-03
0.654E+02 0.179E+02 0.126E+02 -.695E+02 -.201E+02 -.163E+02 0.417E+01 0.218E+01 0.374E+01 -.731E-03 0.135E-03 -.292E-03
0.652E+02 0.123E+02 -.877E+01 -.708E+02 -.125E+02 0.103E+02 0.556E+01 0.244E+00 -.155E+01 -.793E-03 -.144E-04 0.230E-03
-.622E+02 -.321E+02 -.493E+02 0.662E+02 0.338E+02 0.532E+02 -.403E+01 -.167E+01 -.383E+01 0.516E-03 0.423E-03 0.149E-03
-.710E+02 -.827E+01 -.314E+02 0.768E+02 0.803E+01 0.300E+02 -.576E+01 0.242E+00 0.133E+01 0.425E-03 0.747E-03 0.327E-03
0.115E+02 -.712E+01 0.425E+02 -.108E+02 0.741E+01 -.483E+02 -.742E+00 -.292E+00 0.588E+01 -.363E-03 -.364E-03 0.872E-04
0.483E+02 -.338E+02 0.472E+02 -.522E+02 0.366E+02 -.505E+02 0.383E+01 -.283E+01 0.332E+01 -.434E-03 -.446E-03 -.508E-04
-.173E+01 0.148E+02 -.592E+02 0.126E+01 -.146E+02 0.649E+02 0.459E+00 -.222E+00 -.569E+01 -.157E-03 -.201E-03 0.183E-03
-.374E+02 0.290E+02 -.383E+02 0.413E+02 -.316E+02 0.415E+02 -.397E+01 0.268E+01 -.319E+01 -.129E-03 -.250E-03 0.287E-03
-.400E+02 -.253E+02 -.932E+01 0.448E+02 0.289E+02 0.940E+01 -.473E+01 -.359E+01 -.761E-01 0.249E-03 0.306E-03 -.354E-03
0.555E+02 0.321E+02 0.178E+02 -.603E+02 -.354E+02 -.179E+02 0.485E+01 0.337E+01 0.811E-01 0.687E-04 -.153E-03 -.371E-03
0.416E+02 0.310E+02 0.382E+02 -.448E+02 -.354E+02 -.406E+02 0.324E+01 0.444E+01 0.240E+01 0.133E-03 -.101E-03 -.451E-03
0.479E+02 0.296E+02 0.111E+02 -.538E+02 -.296E+02 -.119E+02 0.589E+01 0.450E-01 0.841E+00 -.919E-04 0.591E-04 -.525E-03
-.457E+02 -.330E+02 -.479E+02 0.485E+02 0.372E+02 0.507E+02 -.284E+01 -.424E+01 -.279E+01 0.827E-03 0.666E-03 0.551E-03
-.680E+02 -.678E+01 -.525E+02 0.738E+02 0.610E+01 0.540E+02 -.575E+01 0.668E+00 -.156E+01 0.901E-03 0.204E-03 0.309E-03
0.672E+01 -.261E+02 -.577E+02 -.843E+01 0.277E+02 0.629E+02 0.171E+01 -.165E+01 -.517E+01 -.282E-03 0.622E-03 -.257E-03
0.732E+02 0.116E+02 -.863E-01 -.789E+02 -.124E+02 0.123E+01 0.572E+01 0.799E+00 -.115E+01 0.853E-04 0.154E-03 -.681E-05
-.339E+02 -.270E+02 0.652E+02 0.354E+02 0.295E+02 -.703E+02 -.153E+01 -.250E+01 0.513E+01 0.182E-03 -.293E-03 0.127E-03
-.413E+02 -.189E+02 0.140E+02 0.470E+02 0.200E+02 -.150E+02 -.576E+01 -.111E+01 0.983E+00 -.325E-03 -.366E-04 0.361E-04
-.406E+02 0.217E+02 0.635E+02 0.429E+02 -.231E+02 -.688E+02 -.231E+01 0.135E+01 0.525E+01 0.266E-03 -.553E-04 0.742E-04
0.241E+02 -.180E+02 -.568E+02 -.265E+02 0.193E+02 0.621E+02 0.240E+01 -.137E+01 -.522E+01 -.126E-03 -.149E-04 -.386E-03
0.229E+02 0.497E+02 0.551E+02 -.230E+02 -.547E+02 -.580E+02 0.824E-01 0.502E+01 0.301E+01 -.718E-03 0.483E-03 0.477E-03
0.381E+02 0.213E+02 0.616E+02 -.416E+02 -.219E+02 -.663E+02 0.352E+01 0.629E+00 0.464E+01 -.333E-03 0.787E-03 0.649E-03
-.527E+00 -.466E+02 -.370E+02 0.446E+00 0.517E+02 0.399E+02 0.768E-01 -.506E+01 -.294E+01 -.711E-03 -.473E-03 -.802E-03
-.274E+02 -.339E+02 -.468E+02 0.308E+02 0.343E+02 0.516E+02 -.333E+01 -.496E+00 -.478E+01 -.523E-03 -.122E-03 -.126E-03
0.378E+02 -.164E+02 -.447E+02 -.398E+02 0.177E+02 0.500E+02 0.208E+01 -.138E+01 -.534E+01 0.702E-03 -.373E-03 -.709E-03
0.440E+02 -.300E+02 -.179E+02 -.488E+02 0.331E+02 0.184E+02 0.480E+01 -.312E+01 -.440E+00 0.658E-03 -.106E-03 -.199E-03
-.142E+02 0.258E+02 0.248E+02 0.164E+02 -.273E+02 -.299E+02 -.221E+01 0.149E+01 0.508E+01 -.888E-04 0.399E-03 0.585E-03
-.397E+02 0.359E+02 0.208E+02 0.447E+02 -.388E+02 -.213E+02 -.493E+01 0.292E+01 0.490E+00 -.116E-02 0.542E-03 0.959E-03
0.556E+02 0.272E+01 0.315E+02 -.611E+02 -.456E+01 -.358E+02 0.556E+01 0.184E+01 0.432E+01 0.136E-03 -.282E-03 0.283E-04
0.980E+01 -.184E+02 0.175E+02 -.127E+02 0.202E+02 -.223E+02 0.291E+01 -.183E+01 0.484E+01 0.899E-03 0.598E-05 0.972E-03
-----------------------------------------------------------------------------------------------
0.860E+01 0.416E+01 0.605E+02 -.520E-12 0.444E-12 0.536E-12 -.861E+01 -.418E+01 -.604E+02 -.263E-01 -.718E-03 -.322E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60761 6.02323 11.86784 -0.006760 -0.037520 0.010997
0.30032 6.72405 12.46982 0.003816 0.007886 -0.008103
0.38453 7.99970 11.89188 -0.003028 -0.023346 0.007293
12.77415 8.11279 10.86108 -0.006947 0.052661 -0.036033
1.30732 8.94439 12.32667 0.002196 -0.009355 0.005455
2.12105 8.52907 13.37495 -0.012566 -0.008421 -0.002964
2.04883 7.24541 0.46574 0.001923 0.020594 0.003188
1.14292 6.29072 0.01856 -0.010325 0.008850 -0.011642
2.89866 7.21868 1.68469 0.000652 -0.018197 0.020387
3.01303 9.36102 0.74632 0.015568 0.045224 0.006342
3.65849 9.11780 3.11607 -0.010815 -0.015385 -0.039827
4.59259 10.14271 3.25250 0.000130 0.007911 0.006647
4.67850 10.85970 4.44769 0.037611 0.029976 -0.022476
3.82524 10.53191 5.49846 -0.008537 0.007385 0.036381
2.89832 9.48850 5.37072 -0.017501 0.000616 0.023019
2.81465 8.78183 4.18436 0.002027 0.009862 -0.006299
4.46916 12.34211 7.01678 -0.011222 0.021769 0.010384
5.85762 12.44657 7.05410 -0.011278 0.005600 0.002797
6.43665 0.03921 7.62966 0.002869 0.008081 0.006899
5.62594 1.04866 8.15364 0.001529 -0.007072 0.003614
4.23288 0.95080 8.07364 0.008424 -0.013789 -0.004578
3.66105 13.36512 7.50313 0.037987 0.000311 -0.001580
7.18093 2.08167 9.85011 -0.000588 -0.001404 0.004437
7.29897 3.45323 10.41740 0.012409 0.009282 0.017836
6.33885 4.26452 9.80414 0.015317 -0.025758 -0.000686
5.65261 3.46236 8.76728 0.007541 0.007425 0.009852
6.13586 5.59676 10.15112 0.022280 0.025997 0.025110
7.01336 6.08324 11.11380 -0.015276 -0.010366 -0.020478
7.99271 5.27940 11.70324 -0.004809 0.025277 0.001012
8.16016 3.93313 11.40017 -0.016657 -0.016601 -0.023914
8.84563 6.13843 12.55438 0.030396 -0.024834 0.021901
7.20642 7.47815 11.59277 -0.004182 0.008662 -0.007220
9.26640 8.59802 12.54414 -0.012471 0.012639 -0.006258
10.26751 8.54278 0.05074 -0.001682 0.001555 -0.002312
11.25298 9.52083 0.08477 -0.008020 0.009684 -0.009737
11.22112 10.57752 12.64828 0.014392 -0.000444 0.014770
10.18590 10.67974 11.71878 -0.001550 -0.001366 -0.005357
9.21040 9.68887 11.66092 0.014026 -0.002551 0.000685
12.57857 12.02528 0.42565 -0.006871 0.002246 0.004517
0.44797 12.15965 0.80000 0.000737 -0.004930 -0.010089
0.76773 12.56246 2.10254 -0.010287 0.001284 0.003363
13.20834 12.86442 2.99486 -0.004819 -0.006743 0.000209
11.87409 12.83958 2.56566 0.009889 -0.002800 -0.012760
11.55452 12.40724 1.29475 -0.000862 -0.001209 -0.002859
12.55866 12.38323 5.29096 -0.025694 -0.028016 -0.016785
12.61134 13.09981 6.57059 -0.005532 0.002560 -0.004442
0.19238 0.48448 6.50241 -0.004204 -0.000075 0.003077
0.67443 0.53475 5.07778 0.016006 0.008490 -0.014418
0.61114 1.17848 7.63483 -0.019920 -0.011954 0.007401
13.31372 0.97253 8.78498 -0.000667 0.000284 -0.014294
12.15156 0.20575 8.76377 0.009882 0.005095 0.017490
11.78797 12.95850 7.67651 -0.005490 -0.012777 -0.010373
11.46048 0.30889 10.06207 -0.016868 -0.010643 0.003069
0.04727 1.49876 10.19744 -0.005083 0.007921 0.004509
11.92335 1.48314 12.21626 0.005726 -0.001853 0.000029
10.57322 1.49559 12.61478 0.005170 -0.001298 0.005420
10.20786 1.94179 0.41342 -0.003243 -0.001442 -0.008537
11.17873 2.40893 1.30105 -0.005835 0.001802 -0.012942
12.52426 2.37517 0.92636 0.005041 0.002745 0.005091
12.89759 1.90445 13.14087 -0.003242 -0.005660 -0.000141
9.78290 3.40580 3.06145 -0.011078 0.002595 -0.011091
8.83495 4.05391 2.26156 -0.002339 -0.000203 0.007172
7.77101 4.73995 2.85530 0.005062 -0.004057 -0.001173
7.64312 4.78286 4.24236 -0.005952 -0.004732 0.008062
8.58580 4.11628 5.03888 -0.002681 0.003442 -0.008331
9.64385 3.42781 4.45764 -0.002516 0.001480 0.005781
5.40893 5.41175 5.41387 0.028116 0.034429 0.006140
5.13433 6.55439 6.36084 -0.015590 0.011328 0.010078
6.24378 7.40888 6.34736 -0.003480 -0.019309 -0.018557
7.18734 6.91698 5.31845 -0.037471 -0.011959 0.018022
6.38950 8.49324 7.20936 -0.025512 0.004225 0.021401
5.31867 8.70530 8.06765 0.010099 -0.009112 -0.013849
4.16406 7.92033 8.03155 0.006546 0.011159 0.005118
4.04009 6.81166 7.19006 0.011387 -0.006382 -0.017379
3.16204 8.55067 8.94076 0.025715 -0.004247 -0.011365
5.12155 9.80828 9.03914 -0.009645 -0.001939 -0.001749
3.05760 10.84454 10.00864 0.012923 0.012983 0.006628
1.69280 11.00154 9.74091 0.001184 -0.007324 -0.004908
1.02660 12.17453 10.08937 0.011208 -0.004382 0.000522
1.73204 13.25595 10.62699 -0.019310 -0.000863 -0.006968
3.06167 13.05427 11.01449 0.003313 -0.003641 0.003556
3.71692 11.85502 10.73157 -0.020470 -0.004657 -0.007276
1.49197 3.65447 10.04741 -0.003405 -0.007045 0.015903
0.09208 3.07512 10.19843 0.007815 0.009399 -0.007116
12.56538 3.60859 9.21193 0.009312 -0.003341 0.006845
12.96231 4.33215 8.13821 -0.001937 -0.004402 0.002803
0.90166 4.55257 7.86040 0.008227 0.008891 -0.005605
1.85806 4.20350 8.75092 -0.001608 0.000241 -0.011548
11.07859 5.91055 7.93174 0.005558 0.005217 -0.021904
10.87042 7.03818 7.01604 0.007926 -0.014332 0.008056
11.51435 6.75326 5.80302 -0.004463 0.011053 -0.005197
12.30047 5.50716 5.98945 0.004770 -0.011687 -0.000819
11.38854 7.58018 4.68805 0.000673 -0.003572 0.008919
10.63160 8.72803 4.90424 -0.003161 0.001783 0.016200
10.10937 9.05890 6.15684 -0.003130 -0.002166 0.007046
10.18630 8.22056 7.25793 0.010786 0.009601 -0.022150
9.33486 10.30977 6.03432 0.016570 -0.028418 -0.012528
10.10042 9.71607 3.92747 0.001335 -0.000325 -0.000223
8.61784 11.74810 4.15138 -0.000845 0.016494 0.015591
7.82296 11.63948 3.00527 -0.006007 -0.005412 -0.000483
7.03144 12.71305 2.59382 0.020605 0.020862 0.032798
7.03658 0.36334 3.34054 -0.003438 -0.007602 -0.019870
7.87778 0.48678 4.45266 0.004670 -0.019738 -0.006888
8.66760 12.96068 4.85341 -0.014430 -0.006316 -0.012411
5.58672 1.72846 1.94597 0.002183 -0.000633 0.010191
4.40175 2.46297 2.05376 0.002068 0.003659 0.022389
3.75914 2.87945 0.89052 -0.001719 0.004618 0.003943
4.27927 2.55862 13.10357 -0.005225 -0.001952 -0.004354
5.46103 1.82254 13.01938 -0.001340 -0.000674 0.006833
6.13379 1.41414 0.70011 0.018238 -0.011132 -0.015042
12.06324 6.91638 10.95459 0.015560 -0.006130 0.012640
3.39450 8.53854 1.84229 -0.002853 0.007314 0.014493
6.18539 2.16201 8.84025 0.001455 -0.001008 0.007199
8.41077 7.47483 12.34328 -0.004766 -0.002169 0.012173
13.38857 13.08063 4.39329 0.005294 0.001278 0.010906
12.28326 1.06100 10.90128 -0.000292 -0.003947 -0.004367
6.72099 5.66261 4.90335 -0.015624 0.002500 0.003815
3.76306 9.72027 9.47301 -0.009147 0.002539 0.003099
12.04745 5.07567 7.33823 -0.007488 -0.007204 -0.012058
9.31056 10.62702 4.67201 -0.006041 0.007722 -0.004713
3.78707 11.16776 6.71605 0.002742 -0.012702 -0.009099
12.18843 4.89774 12.10765 0.006318 0.007139 0.004312
12.52828 9.01865 10.07577 0.017832 -0.038033 0.038961
3.10131 6.28987 2.45219 -0.010658 0.007402 -0.010711
3.31872 10.53493 0.60402 -0.008037 -0.028110 0.003993
12.25071 11.52301 12.64320 0.002726 0.003472 0.001620
7.76670 1.07036 10.19555 0.001060 -0.031588 -0.003806
4.79726 3.83609 7.97647 -0.004877 0.006316 -0.006446
9.76129 5.78097 13.27902 -0.028048 -0.000045 -0.030307
6.48890 8.44416 11.38094 0.015403 0.025034 -0.005305
10.92889 2.78727 2.61268 0.003554 0.000146 0.000444
11.95046 11.34824 5.05139 0.010665 0.019240 0.003020
1.50371 1.27047 4.57405 -0.010965 -0.011179 0.009763
10.35611 13.37543 10.31996 0.015062 0.003479 -0.019158
2.25512 3.72211 11.01757 0.010764 -0.002362 -0.013492
1.23615 1.01113 10.82945 -0.012675 0.006554 0.001461
4.70747 4.46576 5.12506 -0.030011 -0.048094 -0.016634
8.18050 7.47569 4.87489 0.031631 0.019020 -0.007460
2.02406 8.15205 9.15830 -0.023885 -0.021100 -0.007527
5.93665 10.64548 9.37903 -0.001125 0.020573 0.005118
6.20912 1.43669 3.14809 0.008024 0.000171 -0.006039
10.52317 5.70351 9.00922 0.000980 -0.013254 0.020069
13.04590 4.94263 5.20850 0.004150 -0.010586 0.011659
8.78130 10.92538 6.94128 -0.028817 0.036358 0.022382
10.24393 9.73819 2.72004 0.000981 -0.003214 -0.004243
1.34667 9.95196 11.91748 0.007540 -0.010006 0.008640
1.05000 5.30346 0.47251 0.000068 0.009107 -0.001225
5.22782 10.41023 2.41034 -0.007550 -0.002770 0.010343
5.38909 11.68027 4.53823 -0.016715 -0.017070 0.003222
2.22090 9.26972 6.19752 0.018067 0.021976 -0.006634
2.07511 7.98795 4.07384 0.015529 0.024753 0.003652
6.50529 11.64266 6.71132 -0.004826 -0.003331 -0.003411
7.52073 0.09392 7.71817 -0.009148 0.010877 0.012911
3.60316 1.73082 8.49607 0.022410 -0.001155 0.005321
2.58375 13.22339 7.49744 -0.012945 -0.007248 -0.010202
5.37275 6.21412 9.67856 0.019935 -0.002330 0.004836
8.93780 3.32689 11.86592 -0.013891 -0.003893 -0.011129
10.29315 7.73268 0.77227 -0.008909 0.010598 -0.018845
12.02644 9.47743 0.85035 -0.003517 0.006141 -0.006732
10.13827 11.53041 11.04085 0.014889 -0.009619 0.007961
8.40792 9.77586 10.92920 0.008187 -0.001750 -0.007900
1.24611 11.89944 0.10472 -0.003500 -0.006441 -0.002017
1.81040 12.59845 2.41980 0.000151 -0.004498 0.000536
11.07719 13.13509 3.24738 -0.002789 0.000779 0.002813
10.51491 12.33936 0.97783 -0.002975 -0.003289 -0.002388
1.47391 1.84243 7.60215 -0.001408 -0.001840 0.002530
10.92768 12.28695 7.71187 0.009650 0.007703 -0.012163
9.80613 1.12067 11.93977 -0.000789 0.001601 -0.006164
9.15968 1.90124 0.70882 0.001796 0.003929 -0.001542
13.28371 2.69362 1.64262 -0.007084 -0.000294 -0.002389
0.48521 1.86519 12.88650 0.000027 0.001345 0.000324
8.96250 4.08967 1.18303 0.000883 0.002713 -0.005674
7.05568 5.27629 2.22975 -0.001377 0.000245 0.009337
8.49763 4.16227 6.12673 -0.003552 0.001378 0.001297
10.39134 2.92085 5.07032 -0.003109 0.004940 -0.010507
7.26412 9.14369 7.21484 -0.012553 0.001661 0.004661
3.14415 6.19410 7.17612 0.011496 0.001421 -0.005643
1.11387 10.19937 9.28899 0.008486 0.015468 0.001145
13.42807 12.19617 9.92775 -0.006375 0.016123 0.002155
3.59533 0.31448 11.53137 -0.011998 0.009343 -0.007255
4.75601 11.73574 11.02648 -0.000905 -0.006711 -0.010177
13.23056 3.37404 11.20825 0.002768 0.012948 -0.000103
11.50894 3.44306 9.41965 -0.002657 0.005379 -0.006993
1.17527 5.03447 6.92117 -0.003434 -0.003734 0.001021
2.91065 4.41968 8.57235 0.000859 -0.008148 -0.008312
11.82023 7.33109 3.71763 -0.003465 -0.001939 0.014950
9.73596 8.46411 8.22063 -0.001245 0.004120 -0.003161
7.79637 10.70203 2.44900 0.009500 0.012649 0.021797
6.37802 12.59826 1.73064 -0.009315 0.005649 -0.006833
7.86935 1.42379 5.00652 -0.003923 -0.005973 -0.008285
9.29704 13.05527 5.73618 0.002272 -0.009447 -0.002573
4.01589 2.71391 3.04321 0.013119 -0.005851 -0.001249
2.84361 3.46873 0.97011 0.013707 -0.010580 0.008467
5.87846 1.54916 12.04986 -0.006216 -0.008337 0.009085
7.07019 0.86284 0.61900 -0.014077 0.000423 0.002534
11.28025 6.66314 10.34245 0.015993 -0.006511 0.015174
3.75870 2.88583 12.20506 0.003773 -0.001808 0.011741
-----------------------------------------------------------------------------------
total drift: -0.036739 -0.020892 0.034606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6305268567 eV
energy without entropy= -1428.6800013885 energy(sigma->0) = -1428.64701837
d Force = 0.3400276E-03[-0.102E-03, 0.782E-03] d Energy = 0.3536793E-03-0.137E-04
d Force =-0.3007002E+01[-0.301E+01,-0.301E+01] d Ewald =-0.3007001E+01-0.753E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3743924E-03 (-0.3596333E-02)
number of electron 692.0000089 magnetization
augmentation part 29.5002445 magnetization
free energy = -0.142863090450E+04 energy without entropy= -0.142868043715E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.6413652E-04 (-0.8059453E-04)
number of electron 692.0000089 magnetization
augmentation part 29.5001424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9479
0.9479
free energy = -0.142863096864E+04 energy without entropy= -0.142868048302E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) : 0.5062706E-05 (-0.2123079E-05)
number of electron 692.0000089 magnetization
augmentation part 29.5001424 magnetization
free energy = -0.142863096358E+04 energy without entropy= -0.142868050623E+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 -55.2425 3 -55.2594 4 -57.1713 5 -55.1042
6 -55.3079 7 -55.3254 8 -55.2105 9 -57.2459 10 -57.2650
11 -55.3604 12 -54.4425 13 -54.3239 14 -55.8758 15 -54.3806
16 -54.4959 17 -55.6928 18 -54.2683 19 -54.3704 20 -55.4201
21 -54.4225 22 -54.2579 23 -57.4352 24 -55.5449 25 -55.5416
26 -57.4769 27 -55.4447 28 -55.5495 29 -55.5161 30 -55.3658
31 -57.4117 32 -57.4619 33 -55.3400 34 -54.1411 35 -54.0905
36 -55.4506 37 -53.9027 38 -54.1606 39 -55.5923 40 -54.1579
41 -54.3236 42 -55.2714 43 -54.2831 44 -54.1428 45 -57.3180
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51 -55.2703 52 -55.2167 53 -56.9573 54 -57.5089 55 -55.3918
56 -54.2227 57 -54.3101 58 -55.7202 59 -54.1972 60 -54.2928
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116 -70.5763 117 -70.6043 118 -70.7049 119 -71.2012 120 -70.8095
121 -77.2583 122 -75.8446 123 -75.8123 124 -75.9445 125 -75.9999
126 -76.8725 127 -76.1068 128 -76.1969 129 -76.1477 130 -76.1642
131 -77.3137 132 -76.0939 133 -75.9468 134 -75.5377 135 -75.7665
136 -77.1903 137 -75.8635 138 -76.0260 139 -76.0203 140 -75.8929
141 -77.1429 142 -76.6990 143 -76.4543 144 -76.0751 145 -75.9953
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151 -37.7649 152 -37.4827 153 -37.5156 154 -37.7538 155 -37.6571
156 -38.4117 157 -38.2222 158 -37.2917 159 -37.4205 160 -36.9676
161 -37.2929 162 -37.3432 163 -37.4338 164 -37.5895 165 -37.4519
166 -38.2990 167 -38.1274 168 -37.2560 169 -37.7283 170 -37.4200
171 -37.4478 172 -37.6333 173 -37.7320 174 -38.0402 175 -37.8735
176 -38.1834 177 -38.2731 178 -37.2740 179 -37.6890 180 -37.3813
181 -37.2136 182 -37.8827 183 -38.1221 184 -38.1940 185 -37.7549
186 -38.3361 187 -38.3730 188 -37.7118 189 -37.7616 190 -37.6143
191 -37.8276 192 -36.8987 193 -37.0547 194 -37.3478 195 -37.5846
196 -39.8531 197 -36.8264
E-fermi : -0.4086 XC(G=0): -7.3486 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 8.402 -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
9.117 -4.353 -0.453 -0.034 -0.312 -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 -3792.01005 150.05958 -2978.99639 -193.06010 2258.30578 1116.29462
Hartree 6025.05329 9690.77572 6522.99986 -316.13389 1153.39157 209.38250
E(xc) -2772.24432 -2773.90990 -2771.85907 0.99011 5.78414 4.87162
Local -10865.28174-18561.10695-12233.16109 535.93104 -3340.89419 -1246.76083
n-local -1259.49835 -1258.31780 -1257.48412 -8.21064 0.05275 -5.10787
augment 137.10440 139.42183 140.83393 -0.35604 2.29163 0.26283
Kinetic 11609.36963 11699.30980 11661.24539 -16.86488 -80.41105 -75.13273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.6927432 -17.9533324 -20.6071123 2.2956040 -1.4793616 3.8101486
in kB -14.1476631 -11.7088787 -13.4396319 1.4971565 -0.9648162 2.4849185
external PRESSURE = -13.0987246 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.496E+02 -.121E+02 -.771E+02 0.531E+02 0.132E+02 0.794E+02 -.354E+01 -.116E+01 -.227E+01 -.137E-02 0.486E-03 0.395E-03
-.562E+02 0.713E+02 -.961E+02 0.567E+02 -.719E+02 0.966E+02 -.518E+00 0.646E+00 -.594E+00 -.513E-03 -.538E-03 0.512E-03
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-----------------------------------------------------------------------------------------------
0.863E+01 0.413E+01 0.604E+02 -.568E-13 -.101E-11 0.110E-11 -.866E+01 -.417E+01 -.604E+02 -.232E-04 0.275E-01 0.312E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60773 6.02291 11.86797 -0.000776 -0.024011 0.008187
0.30039 6.72396 12.46984 0.005593 0.005891 -0.004256
0.38452 7.99954 11.89192 0.002126 -0.018823 0.009961
12.77408 8.11272 10.86110 0.004265 0.034866 -0.017513
1.30744 8.94423 12.32682 -0.002415 -0.011448 0.002475
2.12114 8.52910 13.37516 -0.015224 -0.007350 -0.006451
2.04892 7.24557 0.46598 -0.003090 0.015480 0.000442
1.14297 6.29082 0.01868 -0.006953 0.011331 -0.008826
2.89861 7.21890 1.68496 -0.003531 -0.012716 0.012766
3.01298 9.36123 0.74643 0.011423 0.028698 0.006532
3.65836 9.11798 3.11596 -0.012371 -0.014179 -0.032381
4.59246 10.14270 3.25255 0.003518 0.013006 0.007469
4.67866 10.85992 4.44762 0.035223 0.028778 -0.019427
3.82542 10.53227 5.49851 -0.007455 0.009351 0.035197
2.89846 9.48896 5.37081 -0.018240 0.000480 0.023360
2.81471 8.78226 4.18445 -0.000437 0.010211 -0.003170
4.46927 12.34248 7.01678 -0.005519 0.018009 0.010518
5.85779 12.44677 7.05424 -0.014603 0.008672 0.003605
6.43664 0.03938 7.62990 0.002154 0.008178 0.008548
5.62597 1.04873 8.15397 0.000459 -0.006620 0.003776
4.23296 0.95094 8.07376 0.010427 -0.012765 -0.002875
3.66120 13.36534 7.50318 0.034126 0.001620 -0.002506
7.18103 2.08157 9.85043 -0.000059 -0.004697 0.004505
7.29908 3.45330 10.41756 0.008035 0.002157 0.011315
6.33900 4.26452 9.80413 0.015884 -0.023111 0.001107
5.65274 3.46238 8.76750 0.005353 0.006395 0.007175
6.13610 5.59683 10.15099 0.020035 0.018130 0.019435
7.01348 6.08318 11.11348 -0.010391 -0.002906 -0.016163
7.99279 5.27945 11.70302 -0.003966 0.021330 0.000425
8.16018 3.93309 11.40008 -0.015191 -0.008938 -0.019138
8.84572 6.13832 12.55418 0.016272 -0.020024 0.010785
7.20656 7.47821 11.59219 -0.002760 0.008289 -0.003215
9.26627 8.59798 12.54395 -0.007211 0.009545 -0.003702
10.26744 8.54270 0.05054 -0.002392 0.002584 -0.001943
11.25284 9.52087 0.08467 -0.007776 0.003929 -0.004693
11.22115 10.57753 12.64830 0.011711 0.000172 0.011140
10.18608 10.67968 11.71869 -0.004122 -0.005181 -0.006436
9.21069 9.68871 11.66068 0.010887 -0.001791 -0.002316
12.57846 12.02507 0.42565 -0.003958 0.004027 0.004849
0.44789 12.15948 0.79991 0.001735 -0.004824 -0.006983
0.76769 12.56235 2.10244 -0.009715 0.000322 0.003081
13.20836 12.86427 2.99484 -0.005933 -0.005255 0.001107
11.87410 12.83956 2.56561 0.008768 -0.003342 -0.012335
11.55447 12.40718 1.29473 -0.002948 -0.001776 -0.001619
12.55844 12.38318 5.29088 -0.016537 -0.016427 -0.014179
12.61118 13.09989 6.57048 -0.005437 0.001516 -0.004999
0.19231 0.48445 6.50228 -0.004463 0.001727 0.006213
0.67451 0.53473 5.07774 0.007601 0.000296 -0.011226
0.61099 1.17845 7.63477 -0.016147 -0.011281 0.005016
13.31366 0.97241 8.78491 -0.002234 0.005918 -0.013012
12.15150 0.20577 8.76375 0.009451 0.001365 0.015498
11.78796 12.95848 7.67645 -0.004048 -0.009285 -0.008882
11.46052 0.30873 10.06208 -0.010270 -0.006656 0.000272
0.04702 1.49914 10.19725 0.002296 -0.008167 0.006445
11.92340 1.48311 12.21615 0.004901 -0.002401 -0.000440
10.57325 1.49556 12.61466 0.004802 -0.000210 0.005782
10.20779 1.94184 0.41328 -0.004427 -0.001108 -0.008593
11.17856 2.40907 1.30096 -0.002467 0.001039 -0.013204
12.52414 2.37518 0.92638 0.005362 0.002457 0.003384
12.89751 1.90440 13.14087 -0.001810 -0.004261 0.001722
9.78278 3.40589 3.06135 -0.011081 0.002155 -0.007993
8.83477 4.05401 2.26157 -0.003343 0.001173 0.004769
7.77089 4.74009 2.85538 0.004111 -0.004764 -0.000082
7.64292 4.78285 4.24248 -0.006314 -0.003771 0.004201
8.58575 4.11640 5.03885 -0.003307 0.002231 -0.007408
9.64375 3.42790 4.45757 -0.003234 0.002667 0.004265
5.40878 5.41189 5.41402 0.014585 0.014097 -0.001658
5.13417 6.55445 6.36092 -0.011914 0.011014 0.007768
6.24364 7.40892 6.34743 -0.003753 -0.017395 -0.016283
7.18711 6.91694 5.31862 -0.021619 -0.003452 0.011191
6.38930 8.49336 7.20951 -0.021008 -0.000741 0.012628
5.31856 8.70547 8.06753 0.007033 -0.008442 -0.011216
4.16397 7.92048 8.03153 0.008267 0.008333 0.000496
4.04004 6.81179 7.19003 0.007664 -0.005322 -0.013715
3.16211 8.55072 8.94057 0.013738 -0.005369 -0.008219
5.12149 9.80839 9.03889 -0.009095 0.003868 0.002976
3.05752 10.84457 10.00842 0.007088 0.011380 0.004699
1.69265 11.00156 9.74071 0.004029 -0.007598 -0.005260
1.02649 12.17455 10.08917 0.011597 -0.006854 -0.001317
1.73187 13.25584 10.62671 -0.015043 0.006166 -0.003278
3.06152 13.05432 11.01435 0.001790 -0.005048 0.000573
3.71666 11.85505 10.73137 -0.016308 -0.005807 -0.007423
1.49205 3.65439 10.04713 -0.005865 -0.014629 0.016355
0.09212 3.07491 10.19836 0.004612 0.018113 -0.009525
12.56537 3.60856 9.21188 0.009568 -0.003464 0.006015
12.96238 4.33212 8.13816 -0.005800 -0.003086 0.002975
0.90168 4.55263 7.86029 0.006994 0.007063 -0.006819
1.85807 4.20329 8.75065 -0.001704 0.000969 -0.012718
11.07864 5.91067 7.93170 0.002791 0.003265 -0.012816
10.87043 7.03839 7.01611 0.010788 -0.018161 0.007267
11.51426 6.75350 5.80303 -0.001683 0.005205 -0.000630
12.30046 5.50724 5.98940 0.002898 -0.010527 0.000650
11.38842 7.58034 4.68812 0.001205 -0.003875 0.009461
10.63156 8.72812 4.90438 -0.004110 0.001725 0.017484
10.10927 9.05887 6.15706 -0.002151 0.003300 0.000181
10.18634 8.22074 7.25802 0.010957 0.004558 -0.019815
9.33477 10.30965 6.03448 0.008200 -0.018911 -0.003883
10.10040 9.71602 3.92764 0.001296 0.000522 -0.002550
8.61787 11.74801 4.15167 -0.005600 0.012148 0.006938
7.82300 11.63935 3.00547 -0.003828 -0.005474 0.002389
7.03164 12.71296 2.59396 0.018679 0.020474 0.030336
7.03681 0.36324 3.34053 -0.002476 -0.007234 -0.016416
7.87790 0.48665 4.45272 0.004190 -0.021804 -0.011612
8.66753 12.96055 4.85346 -0.011656 -0.009159 -0.010311
5.58689 1.72819 1.94601 0.002476 0.000689 0.009367
4.40207 2.46285 2.05393 0.001339 0.002834 0.023520
3.75934 2.87937 0.89082 -0.000852 0.003549 0.003899
4.27913 2.55848 13.10383 -0.001659 -0.003192 -0.002791
5.46083 1.82246 13.01949 0.003606 -0.004720 0.007073
6.13383 1.41395 0.70010 0.018311 -0.012476 -0.014677
12.06346 6.91618 10.95481 0.012690 -0.008391 0.012049
3.39427 8.53874 1.84239 -0.000223 0.008406 0.016765
6.18546 2.16202 8.84067 -0.000141 -0.004367 0.005979
8.41068 7.47473 12.34305 -0.002012 0.002599 0.011612
13.38859 13.08058 4.39328 0.003605 -0.000538 0.008255
12.28346 1.06090 10.90122 -0.007324 -0.003151 -0.002833
6.72070 5.66258 4.90340 -0.012796 0.005892 0.005416
3.76304 9.72026 9.47277 -0.010661 0.006922 0.004805
12.04741 5.07567 7.33818 -0.007440 -0.005419 -0.011891
9.31044 10.62680 4.67214 -0.007729 0.011209 0.000417
3.78729 11.16811 6.71613 0.002084 -0.012514 -0.010515
12.18870 4.89752 12.10765 0.003717 -0.002683 0.005952
12.52846 9.01834 10.07605 0.010999 -0.019491 0.021675
3.10115 6.29023 2.45240 -0.008771 -0.000006 -0.001308
3.31873 10.53485 0.60409 -0.003650 -0.010441 0.002412
12.25063 11.52293 12.64324 0.003643 0.003986 0.001650
7.76674 1.07005 10.19573 -0.002152 -0.023814 -0.003530
4.79737 3.83602 7.97659 -0.003334 0.005666 -0.004757
9.76114 5.78081 13.27865 -0.013157 -0.004817 -0.019474
6.48923 8.44441 11.38036 0.017280 0.022500 -0.009599
10.92877 2.78735 2.61260 0.001910 0.000905 -0.000154
11.95046 11.34827 5.05133 0.003850 0.009450 0.000536
1.50376 1.27024 4.57403 -0.002883 -0.005084 0.005781
10.35627 13.37523 10.31983 0.009551 0.000061 -0.015474
2.25529 3.72155 11.01716 0.015070 -0.003667 -0.011786
1.23613 1.01103 10.82931 -0.014705 0.010158 -0.000374
4.70721 4.46558 5.12497 -0.016936 -0.027366 -0.009203
8.18054 7.47582 4.87509 0.015894 0.009300 -0.000330
2.02400 8.15203 9.15811 -0.016565 -0.017777 -0.009462
5.93647 10.64575 9.37897 -0.004033 0.017493 0.001720
6.20941 1.43657 3.14807 0.007905 0.001330 -0.005372
10.52330 5.70360 9.00937 0.005150 -0.010710 0.011282
13.04588 4.94261 5.20854 0.003770 -0.009482 0.010383
8.78103 10.92555 6.94146 -0.020921 0.026126 0.010305
10.24399 9.73825 2.72019 0.001576 -0.003096 -0.004417
1.34679 9.95175 11.91755 0.007622 -0.009210 0.008378
1.05011 5.30359 0.47270 -0.000075 0.008950 -0.001102
5.22769 10.41011 2.41052 -0.005268 -0.001812 0.007103
5.38936 11.68046 4.53822 -0.017928 -0.019078 0.001780
2.22109 9.27035 6.19784 0.019877 0.021930 -0.010081
2.07519 7.98839 4.07425 0.014029 0.023644 0.003056
6.50544 11.64294 6.71146 -0.003516 -0.005130 -0.003884
7.52058 0.09429 7.71873 -0.005404 0.009844 0.012540
3.60339 1.73091 8.49625 0.019765 0.000712 0.006485
2.58388 13.22352 7.49733 -0.011937 -0.006711 -0.009775
5.37308 6.21408 9.67841 0.017229 0.000201 0.003021
8.93758 3.32684 11.86587 -0.010301 -0.006070 -0.008875
10.29303 7.73253 0.77202 -0.008317 0.011211 -0.018556
12.02620 9.47746 0.85036 -0.003371 0.005867 -0.006709
10.13834 11.53021 11.04077 0.015444 -0.007153 0.006001
8.40821 9.77541 10.92891 0.009445 -0.000006 -0.008284
1.24605 11.89914 0.10473 -0.003528 -0.006348 -0.002757
1.81034 12.59839 2.41976 0.000650 -0.004735 0.000229
11.07722 13.13516 3.24731 -0.002666 0.000797 0.002811
10.51482 12.33929 0.97779 -0.001914 -0.002910 -0.001743
1.47387 1.84237 7.60208 -0.003418 -0.003015 0.002868
10.92775 12.28699 7.71175 0.006858 0.005534 -0.011691
9.80609 1.12071 11.93970 -0.000692 0.001162 -0.006583
9.15958 1.90129 0.70874 0.002707 0.003797 -0.002511
13.28361 2.69360 1.64266 -0.007806 -0.000507 -0.002821
0.48514 1.86519 12.88652 0.000166 0.001046 0.000619
8.96225 4.08978 1.18298 0.000691 0.002767 -0.004329
7.05555 5.27651 2.22992 -0.001328 0.000064 0.009114
8.49755 4.16236 6.12667 -0.003140 0.001191 0.003006
10.39124 2.92094 5.07019 -0.002058 0.004326 -0.009387
7.26387 9.14374 7.21490 -0.010680 0.003180 0.005043
3.14418 6.19418 7.17614 0.010241 0.001164 -0.005407
1.11367 10.19946 9.28889 0.007696 0.013527 -0.000011
13.42804 12.19640 9.92756 -0.008575 0.015073 0.001642
3.59533 0.31450 11.53115 -0.013275 0.009119 -0.007411
4.75575 11.73543 11.02604 0.000130 -0.004954 -0.008844
13.23057 3.37410 11.20812 0.003722 0.012409 -0.000435
11.50885 3.44308 9.41948 -0.001104 0.005395 -0.006916
1.17515 5.03447 6.92098 -0.003000 -0.003830 0.001746
2.91058 4.41935 8.57201 0.003649 -0.007940 -0.008595
11.82006 7.33113 3.71781 -0.002547 -0.001847 0.012035
9.73590 8.46414 8.22053 -0.002900 0.005487 0.001633
7.79646 10.70189 2.44925 0.009099 0.012290 0.021594
6.37819 12.59827 1.73078 -0.009112 0.005105 -0.006993
7.86966 1.42352 5.00654 -0.004539 -0.001703 -0.006074
9.29703 13.05475 5.73607 0.004006 -0.006796 0.001764
4.01631 2.71375 3.04344 0.013578 -0.005719 -0.001587
2.84401 3.46870 0.97049 0.009980 -0.008336 0.009318
5.87836 1.54898 12.04998 -0.007956 -0.007583 0.009614
7.07024 0.86250 0.61891 -0.017118 0.002350 0.002279
11.28062 6.66295 10.34274 0.011164 -0.007979 0.011853
3.75873 2.88568 12.20542 0.000521 -0.000392 0.008651
-----------------------------------------------------------------------------------
total drift: -0.033325 -0.017901 0.013623
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6309635773 eV
energy without entropy= -1428.6805062313 energy(sigma->0) = -1428.64747780
d Force = 0.4309289E-03[ 0.372E-03, 0.490E-03] d Energy = 0.4367206E-03-0.579E-05
d Force =-0.1797519E+01[-0.180E+01,-0.180E+01] d Ewald =-0.1797519E+01-0.227E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000437 1 .order -0.000431 -0.000490 -0.000372
(g-gl).g = 0.469E-02 g.g = 0.434E-02 gl.gl = 0.353E-02
g(Force) = 0.434E-02 g(Stress)= 0.000E+00 ortho =-0.294E-03
gamma = 1.32787
trial = 0.12402
opt step = 0.49609 (harmonic = 0.51275) maximal distance =0.00252032
next E = -1428.631540 (d E = -0.00101)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.5264390E-04 (-0.3213006E-01)
number of electron 692.0000090 magnetization
augmentation part 29.5021181 magnetization
free energy = -0.142863091600E+04 energy without entropy= -0.142868048252E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.5426401E-03 (-0.6985005E-03)
number of electron 692.0000090 magnetization
augmentation part 29.5020437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9747
0.9747
free energy = -0.142863145864E+04 energy without entropy= -0.142868104538E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.4498588E-04 (-0.2116834E-04)
number of electron 692.0000090 magnetization
augmentation part 29.5023237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
0.9914 1.9340
free energy = -0.142863141365E+04 energy without entropy= -0.142868104824E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1648354E-05 (-0.9658983E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5023237 magnetization
free energy = -0.142863141200E+04 energy without entropy= -0.142868106659E+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 -55.2396 3 -55.2564 4 -57.1707 5 -55.1025
6 -55.3050 7 -55.3228 8 -55.2087 9 -57.2447 10 -57.2642
11 -55.3591 12 -54.4408 13 -54.3235 14 -55.8747 15 -54.3804
16 -54.4954 17 -55.6909 18 -54.2666 19 -54.3679 20 -55.4180
21 -54.4205 22 -54.2564 23 -57.4357 24 -55.5444 25 -55.5412
26 -57.4770 27 -55.4436 28 -55.5486 29 -55.5153 30 -55.3642
31 -57.4125 32 -57.4620 33 -55.3393 34 -54.1414 35 -54.0906
36 -55.4511 37 -53.9019 38 -54.1595 39 -55.5934 40 -54.1584
41 -54.3238 42 -55.2717 43 -54.2834 44 -54.1435 45 -57.3178
46 -55.3469 47 -55.4275 48 -57.3113 49 -55.2968 50 -55.4961
51 -55.2688 52 -55.2153 53 -56.9575 54 -57.5063 55 -55.3915
56 -54.2232 57 -54.3105 58 -55.7201 59 -54.1974 60 -54.2926
61 -55.9980 62 -54.4028 63 -54.5776 64 -55.4235 65 -54.6811
66 -54.5252 67 -57.2341 68 -55.4111 69 -55.4082 70 -57.2954
71 -55.2479 72 -55.3516 73 -55.4000 74 -55.3315 75 -57.3337
76 -57.1864 77 -55.3228 78 -54.1843 79 -54.2371 80 -55.7647
81 -54.1495 82 -54.1997 83 -56.4654 84 -55.0513 85 -55.0529
86 -56.0651 87 -55.1979 88 -54.6355 89 -57.8820 90 -55.6130
91 -55.6200 92 -57.7340 93 -55.4275 94 -55.4545 95 -55.4358
96 -55.4123 97 -57.3606 98 -57.3073 99 -55.4679 100 -54.5620
101 -54.4484 102 -55.8827 103 -54.3341 104 -54.5383 105 -55.4799
106 -53.8082 107 -53.8666 108 -53.6681 109 -53.9954 110 -54.0637
111 -70.2740 112 -70.6211 113 -70.9186 114 -70.8845 115 -70.6954
116 -70.5755 117 -70.6093 118 -70.7048 119 -71.2020 120 -70.8106
121 -77.2593 122 -75.8461 123 -75.8191 124 -75.9461 125 -76.0028
126 -76.8764 127 -76.1051 128 -76.1976 129 -76.1539 130 -76.1642
131 -77.3161 132 -76.0967 133 -75.9491 134 -75.5397 135 -75.7684
136 -77.1844 137 -75.8581 138 -76.0251 139 -76.0159 140 -75.8913
141 -77.1437 142 -76.6973 143 -76.4561 144 -76.0706 145 -75.9961
146 -37.9578 147 -38.1109 148 -37.6268 149 -37.6280 150 -37.7484
151 -37.7654 152 -37.4840 153 -37.5163 154 -37.7547 155 -37.6558
156 -38.4160 157 -38.2267 158 -37.2921 159 -37.4200 160 -36.9704
161 -37.2913 162 -37.3439 163 -37.4339 164 -37.5895 165 -37.4515
166 -38.2968 167 -38.1294 168 -37.2564 169 -37.7274 170 -37.4194
171 -37.4466 172 -37.6334 173 -37.7323 174 -38.0414 175 -37.8751
176 -38.1856 177 -38.2742 178 -37.2735 179 -37.6898 180 -37.3797
181 -37.2116 182 -37.8841 183 -38.1222 184 -38.1949 185 -37.7574
186 -38.3394 187 -38.3773 188 -37.7115 189 -37.7611 190 -37.6178
191 -37.8291 192 -36.8979 193 -37.0578 194 -37.3463 195 -37.5822
196 -39.8553 197 -36.8304
E-fermi : -0.4091 XC(G=0): -7.3483 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9858 2.00000
2 -22.6419 2.00000
3 -22.6387 2.00000
4 -22.6260 2.00000
5 -22.6254 2.00000
6 -22.5822 2.00000
7 -22.5554 2.00000
8 -22.5363 2.00000
9 -22.4690 2.00000
10 -22.4467 2.00000
11 -22.4028 2.00000
12 -22.3958 2.00000
13 -22.3527 2.00000
14 -22.2918 2.00000
15 -22.2311 2.00000
16 -22.1059 2.00000
17 -22.0952 2.00000
18 -21.9817 2.00000
19 -21.9386 2.00000
20 -21.8999 2.00000
21 -21.8832 2.00000
22 -21.8583 2.00000
23 -21.7997 2.00000
24 -21.7486 2.00000
25 -21.5045 2.00000
26 -20.2703 2.00000
27 -19.9484 2.00000
28 -19.8889 2.00000
29 -19.8738 2.00000
30 -19.7733 2.00000
31 -19.7346 2.00000
32 -19.7313 2.00000
33 -19.6933 2.00000
34 -19.6501 2.00000
35 -19.3850 2.00000
36 -18.1643 2.00000
37 -18.1030 2.00000
38 -17.9761 2.00000
39 -17.9336 2.00000
40 -17.7457 2.00000
41 -17.2823 2.00000
42 -17.1325 2.00000
43 -17.1135 2.00000
44 -16.9783 2.00000
45 -16.9055 2.00000
46 -16.8467 2.00000
47 -16.7647 2.00000
48 -16.6904 2.00000
49 -16.5927 2.00000
50 -16.4099 2.00000
51 -16.0227 2.00000
52 -15.9551 2.00000
53 -15.8616 2.00000
54 -15.7565 2.00000
55 -15.6207 2.00000
56 -15.3678 2.00000
57 -15.2770 2.00000
58 -15.2555 2.00000
59 -15.0727 2.00000
60 -15.0033 2.00000
61 -14.9877 2.00000
62 -14.7847 2.00000
63 -14.7540 2.00000
64 -14.7236 2.00000
65 -14.4238 2.00000
66 -14.3383 2.00000
67 -14.2922 2.00000
68 -14.2165 2.00000
69 -14.1982 2.00000
70 -14.1770 2.00000
71 -14.0850 2.00000
72 -14.0325 2.00000
73 -13.9909 2.00000
74 -13.9694 2.00000
75 -13.9280 2.00000
76 -13.8705 2.00000
77 -13.7166 2.00000
78 -13.6500 2.00000
79 -13.4954 2.00000
80 -13.3923 2.00000
81 -13.0452 2.00000
82 -12.9225 2.00000
83 -12.8814 2.00000
84 -12.7843 2.00000
85 -12.6655 2.00000
86 -12.5628 2.00000
87 -12.5501 2.00000
88 -12.5117 2.00000
89 -12.4513 2.00000
90 -12.2899 2.00000
91 -12.1741 2.00000
92 -12.0004 2.00000
93 -11.9656 2.00000
94 -11.7415 2.00000
95 -11.7016 2.00000
96 -11.6222 2.00000
97 -11.4636 2.00000
98 -11.4510 2.00000
99 -11.3270 2.00000
100 -11.2060 2.00000
101 -11.1673 2.00000
102 -11.0745 2.00000
103 -11.0431 2.00000
104 -10.9917 2.00000
105 -10.9729 2.00000
106 -10.8991 2.00000
107 -10.8347 2.00000
108 -10.6935 2.00000
109 -10.6487 2.00000
110 -10.5737 2.00000
111 -10.5500 2.00000
112 -10.5324 2.00000
113 -10.4238 2.00000
114 -10.3807 2.00000
115 -10.3367 2.00000
116 -10.2710 2.00000
117 -10.2676 2.00000
118 -10.2033 2.00000
119 -10.1881 2.00000
120 -10.1011 2.00000
121 -10.0587 2.00000
122 -10.0089 2.00000
123 -9.9227 2.00000
124 -9.8046 2.00000
125 -9.7144 2.00000
126 -9.5748 2.00000
127 -9.4764 2.00000
128 -9.4196 2.00000
129 -9.3331 2.00000
130 -9.2215 2.00000
131 -9.1746 2.00000
132 -9.1182 2.00000
133 -9.0972 2.00000
134 -9.0437 2.00000
135 -8.9518 2.00000
136 -8.8633 2.00000
137 -8.8194 2.00000
138 -8.8035 2.00000
139 -8.7914 2.00000
140 -8.7105 2.00000
141 -8.6982 2.00000
142 -8.4681 2.00000
143 -8.4042 2.00000
144 -8.3501 2.00000
145 -8.2863 2.00000
146 -8.1420 2.00000
147 -8.1072 2.00000
148 -8.0804 2.00000
149 -8.0102 2.00000
150 -7.9029 2.00000
151 -7.8603 2.00000
152 -7.8413 2.00000
153 -7.7940 2.00000
154 -7.7835 2.00000
155 -7.7082 2.00000
156 -7.6676 2.00000
157 -7.6246 2.00000
158 -7.5741 2.00000
159 -7.5291 2.00000
160 -7.4235 2.00000
161 -7.3900 2.00000
162 -7.3442 2.00000
163 -7.2978 2.00000
164 -7.2154 2.00000
165 -7.1959 2.00000
166 -7.1600 2.00000
167 -7.1430 2.00000
168 -7.1231 2.00000
169 -7.1199 2.00000
170 -7.1046 2.00000
171 -7.0560 2.00000
172 -7.0346 2.00000
173 -7.0232 2.00000
174 -7.0047 2.00000
175 -6.9645 2.00000
176 -6.9367 2.00000
177 -6.9119 2.00000
178 -6.8879 2.00000
179 -6.8548 2.00000
180 -6.8217 2.00000
181 -6.8116 2.00000
182 -6.7961 2.00000
183 -6.7489 2.00000
184 -6.7400 2.00000
185 -6.6906 2.00000
186 -6.6862 2.00000
187 -6.6605 2.00000
188 -6.6376 2.00000
189 -6.5893 2.00000
190 -6.5721 2.00000
191 -6.5228 2.00000
192 -6.4800 2.00000
193 -6.4603 2.00000
194 -6.4410 2.00000
195 -6.3986 2.00000
196 -6.3824 2.00000
197 -6.3773 2.00000
198 -6.3547 2.00000
199 -6.3360 2.00000
200 -6.2954 2.00000
201 -6.2691 2.00000
202 -6.2281 2.00000
203 -6.1970 2.00000
204 -6.1821 2.00000
205 -6.1471 2.00000
206 -6.1278 2.00000
207 -6.1031 2.00000
208 -6.0975 2.00000
209 -6.0506 2.00000
210 -6.0248 2.00000
211 -6.0050 2.00000
212 -5.9941 2.00000
213 -5.9506 2.00000
214 -5.9432 2.00000
215 -5.9190 2.00000
216 -5.9036 2.00000
217 -5.8905 2.00000
218 -5.8692 2.00000
219 -5.8486 2.00000
220 -5.8285 2.00000
221 -5.7974 2.00000
222 -5.7673 2.00000
223 -5.7553 2.00000
224 -5.7128 2.00000
225 -5.6922 2.00000
226 -5.6826 2.00000
227 -5.6377 2.00000
228 -5.6176 2.00000
229 -5.5763 2.00000
230 -5.5538 2.00000
231 -5.5330 2.00000
232 -5.5220 2.00000
233 -5.5167 2.00000
234 -5.4617 2.00000
235 -5.4479 2.00000
236 -5.3995 2.00000
237 -5.3791 2.00000
238 -5.3567 2.00000
239 -5.3257 2.00000
240 -5.3079 2.00000
241 -5.2859 2.00000
242 -5.2568 2.00000
243 -5.2419 2.00000
244 -5.2085 2.00000
245 -5.1908 2.00000
246 -5.1809 2.00000
247 -5.1200 2.00000
248 -5.1020 2.00000
249 -5.0940 2.00000
250 -5.0778 2.00000
251 -5.0578 2.00000
252 -5.0113 2.00000
253 -4.9817 2.00000
254 -4.9660 2.00000
255 -4.9391 2.00000
256 -4.9209 2.00000
257 -4.8546 2.00000
258 -4.8416 2.00000
259 -4.8169 2.00000
260 -4.7838 2.00000
261 -4.7687 2.00000
262 -4.7411 2.00000
263 -4.6946 2.00000
264 -4.6397 2.00000
265 -4.6281 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 -3791.07379 155.08651 -2979.56458 -192.66574 2258.00706 1118.31246
Hartree 6027.32870 9693.94353 6522.64993 -315.65401 1153.29225 210.69896
E(xc) -2772.32392 -2773.97618 -2771.93264 0.98946 5.78391 4.87286
Local -10868.69986-18568.88061-12232.22162 535.00005 -3340.57151 -1249.98445
n-local -1259.59806 -1258.43131 -1257.59559 -8.20194 0.07148 -5.12764
augment 137.10770 139.40643 140.83098 -0.35536 2.29207 0.25859
Kinetic 11610.01935 11699.48184 11661.75438 -16.80284 -80.43951 -75.05483
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.4255071 -17.5554013 -20.2647457 2.3096182 -1.5642460 3.9759518
in kB -13.9733760 -11.4493544 -13.2163458 1.5062964 -1.0201764 2.5930527
external PRESSURE = -12.8796921 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.275E+02 -.339E+02 -.468E+02 0.308E+02 0.343E+02 0.516E+02 -.334E+01 -.486E+00 -.478E+01 -.484E-03 -.184E-04 -.502E-03
0.378E+02 -.164E+02 -.447E+02 -.398E+02 0.177E+02 0.500E+02 0.207E+01 -.138E+01 -.534E+01 0.663E-03 -.465E-03 -.841E-03
0.440E+02 -.301E+02 -.179E+02 -.488E+02 0.332E+02 0.184E+02 0.481E+01 -.313E+01 -.442E+00 0.635E-03 -.383E-03 -.301E-03
-.142E+02 0.258E+02 0.248E+02 0.164E+02 -.273E+02 -.299E+02 -.221E+01 0.149E+01 0.507E+01 0.719E-04 0.388E-03 0.725E-03
-.397E+02 0.359E+02 0.208E+02 0.446E+02 -.388E+02 -.213E+02 -.493E+01 0.292E+01 0.491E+00 -.988E-03 0.703E-03 0.987E-03
0.556E+02 0.278E+01 0.315E+02 -.612E+02 -.463E+01 -.359E+02 0.557E+01 0.184E+01 0.433E+01 -.237E-03 -.117E-03 0.399E-04
0.984E+01 -.184E+02 0.175E+02 -.128E+02 0.203E+02 -.223E+02 0.291E+01 -.183E+01 0.485E+01 0.937E-03 -.137E-03 0.885E-03
-----------------------------------------------------------------------------------------------
0.879E+01 0.412E+01 0.604E+02 -.110E-11 0.142E-11 0.107E-12 -.879E+01 -.412E+01 -.603E+02 -.233E-01 -.935E-02 -.450E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60808 6.02194 11.86835 0.018852 0.018070 0.002181
0.30059 6.72369 12.46988 0.011204 -0.000371 0.007659
0.38448 7.99908 11.89205 0.017749 -0.003011 0.017237
12.77388 8.11250 10.86119 0.038007 -0.023527 0.042803
1.30781 8.94376 12.32727 -0.016094 -0.016051 -0.007318
2.12142 8.52921 13.37579 -0.023115 -0.003567 -0.018935
2.04916 7.24606 0.46672 -0.016502 -0.002917 -0.009113
1.14312 6.29111 0.01902 0.003151 0.016373 -0.003380
2.89848 7.21955 1.68575 -0.013201 0.004855 -0.012361
3.01284 9.36185 0.74677 -0.000522 -0.023279 0.006614
3.65798 9.11854 3.11562 -0.016485 -0.015807 -0.007683
4.59205 10.14265 3.25272 0.018077 0.031212 0.010415
4.67913 10.86058 4.44740 0.029566 0.026019 -0.010918
3.82597 10.53334 5.49867 -0.003596 0.013650 0.032157
2.89887 9.49034 5.37108 -0.024408 -0.006845 0.028403
2.81491 8.78354 4.18472 -0.007784 0.004937 0.005345
4.46960 12.34358 7.01677 0.010809 0.005929 0.009870
5.85829 12.44735 7.05466 -0.026882 0.016178 0.003107
6.43663 0.03987 7.63062 0.003010 0.010420 0.010199
5.62608 1.04897 8.15496 -0.001966 -0.003893 0.001017
4.23318 0.95134 8.07414 0.016788 -0.009282 0.000493
3.66166 13.36599 7.50332 0.017430 0.003868 -0.004321
7.18135 2.08126 9.85138 0.003623 -0.014699 0.005944
7.29942 3.45350 10.41802 -0.007031 -0.021113 -0.010932
6.33945 4.26454 9.80412 0.016123 -0.016596 0.006570
5.65313 3.46245 8.76814 -0.002152 0.002255 -0.002976
6.13682 5.59705 10.15059 0.008551 -0.005446 0.003367
7.01384 6.08298 11.11251 0.002310 0.020991 0.001816
7.99301 5.27957 11.70235 -0.002315 0.009348 0.001233
8.16021 3.93297 11.39981 -0.009561 0.014510 -0.003238
8.84598 6.13801 12.55357 -0.031260 -0.001801 -0.023317
7.20695 7.47840 11.59046 -0.002571 0.006373 0.010678
9.26588 8.59786 12.54338 0.007004 -0.000250 0.003679
10.26725 8.54245 0.04994 -0.006610 0.005767 -0.001375
11.25242 9.52101 0.08436 -0.006334 -0.012357 0.008254
11.22126 10.57757 12.64837 0.002278 -0.000861 0.000700
10.18662 10.67950 11.71842 -0.011606 -0.013993 -0.005759
9.21157 9.68823 11.65995 -0.003306 0.001198 -0.005900
12.57812 12.02443 0.42565 0.005719 0.012078 0.008440
0.44764 12.15896 0.79964 0.001020 -0.003725 0.000158
0.76756 12.56204 2.10216 -0.009836 -0.000925 0.002833
13.20842 12.86383 2.99476 -0.008733 -0.000052 0.002267
11.87414 12.83951 2.56543 0.007419 -0.004497 -0.010609
11.55430 12.40701 1.29464 -0.006803 -0.002669 -0.001590
12.55777 12.38303 5.29064 0.013530 0.020232 -0.006413
12.61071 13.10012 6.57016 -0.003234 -0.002216 -0.007102
0.19210 0.48435 6.50191 -0.004591 0.004890 0.014237
0.67476 0.53468 5.07762 -0.019770 -0.024893 -0.001381
0.61053 1.17835 7.63458 -0.003363 -0.009180 -0.002822
13.31351 0.97207 8.78469 -0.005023 0.022910 -0.009961
12.15132 0.20583 8.76370 0.009506 -0.009439 0.007247
11.78791 12.95842 7.67627 0.000656 0.000253 -0.004057
11.46065 0.30825 10.06210 0.010725 0.007161 -0.008354
0.04629 1.50030 10.19668 0.028454 -0.059087 0.013945
11.92354 1.48305 12.21583 0.001545 -0.002409 0.003357
10.57334 1.49548 12.61430 0.002373 0.001922 0.007855
10.20756 1.94198 0.41286 -0.006657 -0.001367 -0.007461
11.17802 2.40950 1.30070 0.007750 -0.004371 -0.015232
12.52376 2.37523 0.92642 0.006028 0.001538 -0.001506
12.89727 1.90423 13.14088 0.001752 0.000104 0.006569
9.78240 3.40616 3.06103 -0.010810 0.001062 0.000740
8.83424 4.05430 2.26158 -0.003079 0.003956 -0.002441
7.77055 4.74053 2.85561 0.001568 -0.007571 0.004012
7.64233 4.78281 4.24283 -0.006031 -0.000505 -0.007355
8.58560 4.11675 5.03879 -0.005001 -0.001473 -0.005407
9.64345 3.42815 4.45736 -0.005448 0.006331 -0.001031
5.40831 5.41228 5.41448 -0.030394 -0.054863 -0.027031
5.13369 6.55465 6.36113 -0.000498 0.008893 0.000358
6.24321 7.40902 6.34764 -0.002739 -0.011269 -0.009345
7.18644 6.91682 5.31912 0.028398 0.022937 -0.011598
6.38869 8.49370 7.20995 -0.004461 -0.017636 -0.015294
5.31824 8.70595 8.06717 -0.002216 -0.009581 -0.000527
4.16369 7.92093 8.03146 0.016186 -0.002551 -0.012332
4.03987 6.81219 7.18995 -0.003641 -0.002856 -0.001883
3.16233 8.55087 8.93999 -0.024779 -0.011388 0.005570
5.12132 9.80875 9.03812 -0.003193 0.021618 0.019152
3.05726 10.84466 10.00776 -0.009790 0.003778 0.000020
1.69222 11.00162 9.74012 0.013292 -0.009635 -0.002186
1.02614 12.17461 10.08857 0.011505 -0.015237 -0.004343
1.73135 13.25553 10.62586 -0.001378 0.029126 0.010031
3.06108 13.05444 11.01393 -0.000325 -0.010317 -0.002062
3.71585 11.85513 10.73077 -0.002216 -0.009569 -0.004697
1.49229 3.65416 10.04627 -0.014659 -0.031268 0.018057
0.09227 3.07429 10.19815 -0.003506 0.048890 -0.015160
12.56533 3.60847 9.21171 0.010025 -0.002218 0.002679
12.96260 4.33203 8.13802 -0.017988 0.002117 0.003358
0.90173 4.55282 7.85996 0.001577 0.003538 -0.011271
1.85809 4.20264 8.74985 -0.003988 0.009309 -0.011880
11.07879 5.91101 7.93159 -0.007065 -0.002739 0.015670
10.87043 7.03901 7.01632 0.018583 -0.032408 0.005078
11.51399 6.75421 5.80304 0.007104 -0.015335 0.012070
12.30040 5.50746 5.98925 -0.003087 -0.005943 0.004232
11.38806 7.58084 4.68832 0.003504 -0.005797 0.009963
10.63145 8.72837 4.90482 -0.007772 0.002444 0.021309
10.10895 9.05878 6.15772 0.001474 0.020564 -0.023915
10.18646 8.22129 7.25829 0.012055 -0.013778 -0.012486
9.33451 10.30926 6.03494 -0.017513 0.012342 0.025819
10.10035 9.71587 3.92813 0.000002 0.004149 -0.010613
8.61795 11.74774 4.15252 -0.016430 -0.004146 -0.018767
7.82312 11.63895 3.00606 0.002868 -0.005779 0.006496
7.03225 12.71268 2.59438 0.013499 0.014384 0.019441
7.03751 0.36297 3.34049 -0.000068 -0.003962 -0.006278
7.87824 0.48626 4.45291 0.002263 -0.024434 -0.019859
8.66734 12.96017 4.85363 -0.002145 -0.014564 -0.003547
5.58740 1.72740 1.94612 0.007860 0.003491 0.012758
4.40305 2.46247 2.05444 -0.004736 0.004444 0.027894
3.75995 2.87912 0.89171 -0.000261 0.001631 0.007794
4.27873 2.55805 13.10463 0.008689 -0.003741 -0.002303
5.46022 1.82221 13.01981 0.023982 -0.016850 0.007433
6.13396 1.41338 0.70007 0.021172 -0.016403 -0.020197
12.06410 6.91558 10.95547 0.002282 -0.009032 0.007173
3.39358 8.53934 1.84271 0.011960 0.008446 0.022386
6.18569 2.16206 8.84193 -0.005860 -0.010504 -0.002660
8.41039 7.47444 12.34237 0.006970 0.014956 0.012964
13.38865 13.08043 4.39328 -0.001298 -0.005215 -0.000222
12.28405 1.06063 10.90104 -0.029909 0.000228 0.000197
6.71984 5.66250 4.90354 0.000288 0.018963 0.010369
3.76297 9.72021 9.47205 -0.015693 0.020591 0.013358
12.04728 5.07568 7.33803 -0.006474 -0.000360 -0.011405
9.31010 10.62612 4.67252 -0.009120 0.023264 0.011811
3.78794 11.16914 6.71638 -0.001126 -0.018792 -0.017757
12.18952 4.89684 12.10764 -0.012697 -0.034159 0.013924
12.52899 9.01740 10.07690 -0.013996 0.042500 -0.036314
3.10070 6.29131 2.45301 0.001488 -0.029870 0.022492
3.31875 10.53458 0.60429 0.010415 0.048890 -0.004532
12.25039 11.52266 12.64338 0.010056 0.008806 -0.004249
7.76686 1.06912 10.19628 -0.010739 0.001769 -0.007173
4.79769 3.83580 7.97695 0.004807 0.003455 0.002065
9.76070 5.78032 13.27752 0.033036 -0.016343 0.019027
6.49022 8.44514 11.37864 0.016418 0.010657 -0.008196
10.92838 2.78757 2.61237 -0.002201 0.002366 -0.000307
11.95045 11.34837 5.05116 -0.017795 -0.023189 -0.006979
1.50393 1.26955 4.57394 0.020634 0.018371 -0.007011
10.35672 13.37464 10.31944 -0.010023 -0.005714 -0.003671
2.25581 3.71987 11.01593 0.021178 0.007643 -0.002767
1.23604 1.01072 10.82891 -0.026379 0.022987 -0.006720
4.70645 4.46506 5.12470 0.026741 0.037586 0.014877
8.18067 7.47619 4.87570 -0.037350 -0.025182 0.019035
2.02382 8.15196 9.15756 0.009356 -0.008824 -0.012977
5.93593 10.64656 9.37879 -0.011422 0.000805 -0.007240
6.21029 1.43623 3.14802 0.005538 0.002121 -0.007243
10.52366 5.70389 9.00983 0.015461 -0.006426 -0.017679
13.04581 4.94254 5.20863 0.002633 -0.005712 0.006883
8.78021 10.92605 6.94198 0.007272 -0.005757 -0.028376
10.24414 9.73841 2.72065 0.001875 -0.005501 -0.001898
1.34714 9.95114 11.91779 0.007645 -0.007055 0.007268
1.05044 5.30397 0.47326 -0.000384 0.008231 -0.001177
5.22730 10.40977 2.41106 0.002616 0.001463 -0.003987
5.39018 11.68101 4.53819 -0.020536 -0.024101 -0.002817
2.22165 9.27224 6.19881 0.025139 0.020921 -0.020913
2.07545 7.98970 4.07546 0.009514 0.019659 0.000786
6.50586 11.64377 6.71187 0.000347 -0.010751 -0.006057
7.52014 0.09543 7.72041 0.006619 0.006697 0.010359
3.60407 1.73117 8.49681 0.011381 0.006698 0.009447
2.58424 13.22392 7.49702 -0.008379 -0.005134 -0.008859
5.37408 6.21393 9.67796 0.007922 0.007953 -0.002658
8.93692 3.32670 11.86571 0.001113 -0.012902 -0.001922
10.29269 7.73208 0.77125 -0.006662 0.013249 -0.017810
12.02549 9.47754 0.85037 -0.003240 0.005120 -0.007228
10.13857 11.52963 11.04053 0.016766 0.001282 -0.000479
8.40907 9.77406 10.92803 0.012542 0.005721 -0.009440
1.24589 11.89823 0.10476 -0.003746 -0.005558 -0.005332
1.81014 12.59820 2.41962 0.001948 -0.005255 -0.001256
11.07728 13.13536 3.24711 -0.002044 0.000721 0.002330
10.51455 12.33909 0.97766 0.001554 -0.001809 -0.000116
1.47376 1.84218 7.60189 -0.009814 -0.006951 0.003481
10.92798 12.28712 7.71140 -0.002212 -0.001559 -0.010609
9.80597 1.12084 11.93949 -0.000225 -0.000099 -0.008138
9.15929 1.90145 0.70850 0.005611 0.003192 -0.005793
13.28329 2.69357 1.64280 -0.010058 -0.001249 -0.004817
0.48493 1.86519 12.88657 0.000286 0.000322 0.001315
8.96148 4.09010 1.18283 0.000256 0.002799 -0.000164
7.05514 5.27718 2.23042 -0.001220 -0.000708 0.007974
8.49730 4.16264 6.12648 -0.001787 0.000461 0.007564
10.39093 2.92123 5.06977 0.000845 0.002584 -0.006640
7.26314 9.14391 7.21509 -0.004601 0.007439 0.005538
3.14424 6.19441 7.17622 0.006480 0.000082 -0.005036
1.11310 10.19974 9.28861 0.005357 0.007129 -0.003760
13.42795 12.19710 9.92701 -0.016790 0.011717 -0.000099
3.59533 0.31455 11.53050 -0.017132 0.008024 -0.007970
4.75496 11.73450 11.02473 0.002349 0.000664 -0.004911
13.23060 3.37427 11.20771 0.006455 0.011584 -0.000869
11.50859 3.44315 9.41900 0.003705 0.005643 -0.006922
1.17481 5.03448 6.92043 -0.001555 -0.003583 0.002947
2.91036 4.41837 8.57098 0.012975 -0.006223 -0.009439
11.81954 7.33126 3.71834 0.000466 -0.001762 0.002781
9.73572 8.46423 8.22023 -0.008579 0.009668 0.016958
7.79675 10.70146 2.44999 0.007823 0.011165 0.020215
6.37871 12.59827 1.73122 -0.008753 0.003328 -0.007636
7.87058 1.42268 5.00660 -0.006541 0.012252 0.000755
9.29698 13.05320 5.73576 0.009892 0.001584 0.014925
4.01759 2.71329 3.04412 0.014069 -0.004822 -0.002121
2.84523 3.46861 0.97164 -0.002145 -0.001083 0.011521
5.87805 1.54846 12.05037 -0.012725 -0.004793 0.010728
7.07039 0.86146 0.61865 -0.024713 0.008203 0.000646
11.28173 6.66235 10.34361 -0.004379 -0.012754 0.000425
3.75882 2.88525 12.20649 -0.009871 0.005040 -0.002936
-----------------------------------------------------------------------------------
total drift: -0.025230 -0.014698 0.036003
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6314120019 eV
energy without entropy= -1428.6810665869 energy(sigma->0) = -1428.64796353
d Force = 0.3931089E-03[-0.329E-03, 0.111E-02] d Energy = 0.4484246E-03-0.553E-04
d Force =-0.5394992E+01[-0.540E+01,-0.539E+01] d Ewald =-0.5394992E+01 0.489E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1064473E-04 (-0.1654539E-02)
number of electron 692.0000089 magnetization
augmentation part 29.5018715 magnetization
free energy = -0.142863140301E+04 energy without entropy= -0.142868111843E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2540834E-04 (-0.3627282E-04)
number of electron 692.0000089 magnetization
augmentation part 29.5017899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9457
0.9457
free energy = -0.142863142841E+04 energy without entropy= -0.142868114365E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) : 0.3403926E-05 (-0.1108532E-05)
number of electron 692.0000089 magnetization
augmentation part 29.5017899 magnetization
free energy = -0.142863142501E+04 energy without entropy= -0.142868115209E+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 -55.2403 3 -55.2569 4 -57.1711 5 -55.1026
6 -55.3055 7 -55.3232 8 -55.2089 9 -57.2448 10 -57.2643
11 -55.3592 12 -54.4411 13 -54.3234 14 -55.8746 15 -54.3801
16 -54.4952 17 -55.6909 18 -54.2666 19 -54.3682 20 -55.4181
21 -54.4206 22 -54.2563 23 -57.4351 24 -55.5446 25 -55.5412
26 -57.4765 27 -55.4439 28 -55.5489 29 -55.5154 30 -55.3648
31 -57.4124 32 -57.4619 33 -55.3396 34 -54.1415 35 -54.0907
36 -55.4510 37 -53.9024 38 -54.1600 39 -55.5931 40 -54.1583
41 -54.3239 42 -55.2717 43 -54.2835 44 -54.1434 45 -57.3181
46 -55.3472 47 -55.4277 48 -57.3116 49 -55.2968 50 -55.4963
51 -55.2692 52 -55.2157 53 -56.9574 54 -57.5069 55 -55.3918
56 -54.2232 57 -54.3106 58 -55.7204 59 -54.1974 60 -54.2927
61 -55.9981 62 -54.4029 63 -54.5777 64 -55.4234 65 -54.6811
66 -54.5253 67 -57.2333 68 -55.4105 69 -55.4074 70 -57.2942
71 -55.2475 72 -55.3513 73 -55.3995 74 -55.3311 75 -57.3335
76 -57.1858 77 -55.3225 78 -54.1841 79 -54.2375 80 -55.7649
81 -54.1492 82 -54.1995 83 -56.4648 84 -55.0514 85 -55.0523
86 -56.0649 87 -55.1977 88 -54.6356 89 -57.8819 90 -55.6129
91 -55.6199 92 -57.7336 93 -55.4278 94 -55.4545 95 -55.4359
96 -55.4128 97 -57.3603 98 -57.3070 99 -55.4688 100 -54.5625
101 -54.4491 102 -55.8834 103 -54.3349 104 -54.5392 105 -55.4810
106 -53.8090 107 -53.8673 108 -53.6690 109 -53.9959 110 -54.0644
111 -70.2746 112 -70.6218 113 -70.9179 114 -70.8844 115 -70.6958
116 -70.5759 117 -70.6075 118 -70.7039 119 -71.2015 120 -70.8103
121 -77.2578 122 -75.8467 123 -75.8166 124 -75.9452 125 -76.0024
126 -76.8755 127 -76.1061 128 -76.1963 129 -76.1520 130 -76.1644
131 -77.3153 132 -76.0965 133 -75.9484 134 -75.5395 135 -75.7673
136 -77.1837 137 -75.8597 138 -76.0246 139 -76.0163 140 -75.8914
141 -77.1439 142 -76.6974 143 -76.4556 144 -76.0725 145 -75.9952
146 -37.9578 147 -38.1108 148 -37.6264 149 -37.6275 150 -37.7491
151 -37.7658 152 -37.4835 153 -37.5155 154 -37.7536 155 -37.6560
156 -38.4150 157 -38.2257 158 -37.2923 159 -37.4206 160 -36.9698
161 -37.2916 162 -37.3437 163 -37.4342 164 -37.5898 165 -37.4516
166 -38.2975 167 -38.1287 168 -37.2561 169 -37.7277 170 -37.4198
171 -37.4469 172 -37.6338 173 -37.7322 174 -38.0414 175 -37.8754
176 -38.1853 177 -38.2738 178 -37.2722 179 -37.6884 180 -37.3795
181 -37.2118 182 -37.8842 183 -38.1224 184 -38.1944 185 -37.7569
186 -38.3392 187 -38.3762 188 -37.7114 189 -37.7618 190 -37.6171
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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 -3791.28705 153.94165 -2979.43519 -192.75564 2258.07520 1117.85317
Hartree 6026.81947 9693.18236 6522.69597 -315.77213 1153.29593 210.41514
E(xc) -2772.30761 -2773.96329 -2771.91791 0.98948 5.78383 4.87234
Local -10867.94122-18567.06897-12232.41263 535.21919 -3340.62326 -1249.26337
n-local -1259.56807 -1258.39559 -1257.56851 -8.20384 0.06794 -5.12254
augment 137.10567 139.40883 140.83072 -0.35552 2.29197 0.25941
Kinetic 11609.85539 11699.42756 11661.62035 -16.81418 -80.43323 -75.07030
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5090337 -17.6530728 -20.3728298 2.3073584 -1.5416132 3.9438580
in kB -14.0278507 -11.5130541 -13.2868365 1.5048225 -1.0054157 2.5721216
external PRESSURE = -12.9425805 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 13.538092910 0.000000000 0.000000000 0.073865648 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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0.403E+02 -.229E+02 0.272E+01 -.444E+02 0.262E+02 -.527E+01 0.415E+01 -.334E+01 0.255E+01 0.520E-03 -.150E-03 -.438E-05
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0.326E+02 -.257E+02 0.332E+02 -.329E+02 0.304E+02 -.369E+02 0.297E+00 -.470E+01 0.370E+01 0.180E-03 -.219E-03 -.540E-04
0.406E+02 -.273E+02 0.345E+02 -.450E+02 0.279E+02 -.385E+02 0.438E+01 -.567E+00 0.392E+01 0.429E-03 -.484E-03 -.272E-03
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0.454E+02 -.288E+02 -.233E+02 -.497E+02 0.304E+02 0.268E+02 0.432E+01 -.157E+01 -.357E+01 0.592E-04 0.105E-03 -.115E-03
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0.482E+02 0.330E+02 -.631E+01 -.529E+02 -.366E+02 0.655E+01 0.466E+01 0.364E+01 -.249E+00 0.445E-04 0.111E-03 -.121E-03
0.653E+02 0.179E+02 0.126E+02 -.695E+02 -.201E+02 -.163E+02 0.418E+01 0.218E+01 0.374E+01 0.106E-03 0.120E-03 0.117E-03
0.652E+02 0.123E+02 -.878E+01 -.708E+02 -.125E+02 0.103E+02 0.556E+01 0.244E+00 -.155E+01 0.223E-04 0.208E-04 -.119E-03
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0.115E+02 -.713E+01 0.424E+02 -.108E+02 0.742E+01 -.483E+02 -.740E+00 -.292E+00 0.588E+01 -.186E-03 -.657E-04 -.501E-04
0.483E+02 -.338E+02 0.472E+02 -.521E+02 0.366E+02 -.505E+02 0.383E+01 -.284E+01 0.332E+01 -.118E-04 0.391E-04 0.917E-04
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0.555E+02 0.321E+02 0.178E+02 -.603E+02 -.355E+02 -.179E+02 0.485E+01 0.337E+01 0.801E-01 -.101E-03 -.382E-05 -.468E-04
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0.479E+02 0.296E+02 0.111E+02 -.538E+02 -.297E+02 -.119E+02 0.589E+01 0.400E-01 0.841E+00 -.385E-04 0.243E-03 -.206E-03
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0.241E+02 -.179E+02 -.569E+02 -.266E+02 0.193E+02 0.621E+02 0.241E+01 -.137E+01 -.523E+01 0.838E-04 0.923E-04 -.691E-04
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0.381E+02 0.213E+02 0.616E+02 -.416E+02 -.219E+02 -.663E+02 0.352E+01 0.627E+00 0.464E+01 0.238E-03 0.103E-03 0.859E-04
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0.440E+02 -.300E+02 -.179E+02 -.488E+02 0.332E+02 0.184E+02 0.481E+01 -.313E+01 -.442E+00 0.189E-03 -.318E-04 0.385E-03
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0.556E+02 0.277E+01 0.315E+02 -.612E+02 -.462E+01 -.359E+02 0.557E+01 0.184E+01 0.432E+01 -.273E-04 -.343E-03 0.904E-04
0.984E+01 -.184E+02 0.175E+02 -.128E+02 0.203E+02 -.223E+02 0.291E+01 -.183E+01 0.485E+01 -.127E-03 -.142E-03 0.115E-03
-----------------------------------------------------------------------------------------------
0.873E+01 0.414E+01 0.604E+02 -.799E-13 0.291E-12 0.764E-12 -.876E+01 -.414E+01 -.604E+02 0.347E-03 -.179E-01 -.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60800 6.02216 11.86826 0.015191 0.008817 0.003083
0.30054 6.72375 12.46987 0.009992 0.000813 0.004983
0.38449 7.99919 11.89202 0.014535 -0.006573 0.015618
12.77393 8.11255 10.86117 0.031353 -0.010887 0.030105
1.30773 8.94387 12.32717 -0.012867 -0.014989 -0.005122
2.12135 8.52919 13.37564 -0.021191 -0.004189 -0.015721
2.04910 7.24595 0.46655 -0.013186 0.001502 -0.006311
1.14309 6.29105 0.01894 0.000927 0.015193 -0.004338
2.89851 7.21940 1.68557 -0.012358 0.001311 -0.006812
3.01287 9.36171 0.74669 0.001917 -0.011770 0.006846
3.65807 9.11841 3.11570 -0.015691 -0.014879 -0.013169
4.59214 10.14266 3.25268 0.014532 0.027208 0.009990
4.67902 10.86043 4.44745 0.030872 0.026976 -0.012959
3.82585 10.53309 5.49864 -0.004277 0.013301 0.032556
2.89877 9.49003 5.37102 -0.022946 -0.004592 0.027478
2.81486 8.78325 4.18466 -0.006367 0.006803 0.003578
4.46953 12.34333 7.01677 0.007323 0.009043 0.009969
5.85818 12.44722 7.05457 -0.024099 0.014835 0.003563
6.43663 0.03976 7.63045 0.003678 0.009251 0.010108
5.62605 1.04891 8.15473 -0.001465 -0.004597 0.002309
4.23313 0.95125 8.07405 0.015406 -0.009811 0.000054
3.66155 13.36584 7.50329 0.021355 0.003520 -0.004022
7.18128 2.08133 9.85117 0.002232 -0.012929 0.005837
7.29934 3.45345 10.41791 -0.003422 -0.015860 -0.005734
6.33935 4.26453 9.80412 0.016372 -0.018079 0.005279
5.65304 3.46244 8.76799 -0.000510 0.003199 -0.000419
6.13665 5.59700 10.15068 0.011659 0.000109 0.006506
7.01376 6.08303 11.11273 -0.000114 0.015756 -0.002827
7.99296 5.27954 11.70250 -0.002539 0.012208 0.000965
8.16021 3.93299 11.39987 -0.010452 0.009215 -0.006139
8.84592 6.13808 12.55371 -0.020973 -0.005970 -0.016337
7.20686 7.47835 11.59086 -0.002060 0.007472 0.006570
9.26597 8.59789 12.54351 0.003626 0.002182 0.001752
10.26729 8.54251 0.05007 -0.005562 0.005001 -0.001008
11.25251 9.52098 0.08443 -0.006966 -0.009183 0.005821
11.22123 10.57756 12.64835 0.004745 -0.000308 0.002985
10.18649 10.67954 11.71848 -0.010107 -0.012310 -0.006601
9.21137 9.68834 11.66012 0.000270 0.000717 -0.005652
12.57820 12.02457 0.42565 0.003267 0.009928 0.007429
0.44770 12.15908 0.79970 0.001814 -0.003952 -0.001168
0.76759 12.56211 2.10223 -0.009534 -0.000798 0.002318
13.20841 12.86393 2.99478 -0.008096 -0.001358 0.002315
11.87413 12.83952 2.56547 0.007192 -0.004406 -0.011285
11.55434 12.40705 1.29466 -0.006317 -0.002458 -0.001011
12.55792 12.38307 5.29070 0.006850 0.012469 -0.008194
12.61082 13.10007 6.57023 -0.003555 -0.001597 -0.007045
0.19215 0.48438 6.50199 -0.004657 0.003895 0.012025
0.67470 0.53469 5.07764 -0.013589 -0.019638 -0.003293
0.61063 1.17838 7.63462 -0.006330 -0.009584 -0.001237
13.31355 0.97215 8.78474 -0.004607 0.018982 -0.010633
12.15136 0.20581 8.76371 0.009417 -0.006963 0.009132
11.78792 12.95843 7.67631 -0.000526 -0.002027 -0.005291
11.46062 0.30836 10.06210 0.006385 0.003649 -0.006793
0.04646 1.50004 10.19681 0.022782 -0.047507 0.012254
11.92351 1.48307 12.21591 0.002604 -0.002652 0.002049
10.57332 1.49550 12.61439 0.002482 0.001529 0.007576
10.20762 1.94195 0.41296 -0.006348 -0.001185 -0.008220
11.17814 2.40940 1.30076 0.005210 -0.002833 -0.014699
12.52385 2.37522 0.92641 0.006049 0.001732 -0.000487
12.89733 1.90427 13.14088 0.001217 -0.000765 0.005894
9.78248 3.40610 3.06111 -0.010955 0.001288 -0.001372
8.83436 4.05424 2.26157 -0.003465 0.003494 -0.000643
7.77063 4.74043 2.85556 0.002045 -0.006864 0.003110
7.64247 4.78282 4.24275 -0.006235 -0.000494 -0.004572
8.58564 4.11667 5.03881 -0.004617 -0.000433 -0.005715
9.64352 3.42809 4.45740 -0.005103 0.005819 0.000181
5.40842 5.41219 5.41438 -0.020493 -0.039368 -0.021575
5.13380 6.55460 6.36108 -0.003311 0.009501 0.002099
6.24331 7.40899 6.34759 -0.003395 -0.012778 -0.010772
7.18659 6.91685 5.31901 0.017737 0.017955 -0.005778
6.38883 8.49362 7.20985 -0.008442 -0.013726 -0.009003
5.31831 8.70584 8.06726 -0.000449 -0.008979 -0.003361
4.16375 7.92083 8.03148 0.014163 0.000359 -0.009666
4.03991 6.81210 7.18997 -0.001041 -0.003490 -0.004481
3.16228 8.55084 8.94012 -0.016200 -0.009696 0.002282
5.12136 9.80867 9.03830 -0.005808 0.017772 0.015643
3.05732 10.84464 10.00791 -0.006461 0.005946 0.000674
1.69232 11.00161 9.74025 0.011434 -0.009229 -0.003397
1.02622 12.17460 10.08871 0.011621 -0.012760 -0.004245
1.73147 13.25560 10.62606 -0.004973 0.023452 0.006335
3.06118 13.05441 11.01403 0.000215 -0.008753 -0.002131
3.71603 11.85511 10.73091 -0.005496 -0.008932 -0.005866
1.49224 3.65421 10.04646 -0.011575 -0.028231 0.017248
0.09224 3.07443 10.19820 -0.001732 0.041253 -0.013734
12.56534 3.60849 9.21175 0.009739 -0.002179 0.003383
12.96255 4.33205 8.13805 -0.015318 0.000879 0.003163
0.90172 4.55277 7.86003 0.002899 0.004199 -0.010470
1.85809 4.20279 8.75003 -0.003320 0.006992 -0.012664
11.07876 5.91093 7.93162 -0.004629 -0.001324 0.009807
10.87043 7.03887 7.01627 0.016934 -0.028890 0.005684
11.51405 6.75405 5.80303 0.004792 -0.010288 0.009422
12.30041 5.50741 5.98929 -0.001877 -0.007521 0.003961
11.38815 7.58072 4.68827 0.003486 -0.005472 0.009206
10.63147 8.72831 4.90472 -0.007125 0.002439 0.020680
10.10902 9.05880 6.15757 0.000429 0.016642 -0.018096
10.18643 8.22117 7.25823 0.012005 -0.009562 -0.014081
9.33457 10.30935 6.03483 -0.012540 0.005624 0.019547
10.10036 9.71590 3.92802 0.000286 0.003254 -0.008730
8.61793 11.74780 4.15232 -0.014042 -0.000956 -0.013041
7.82309 11.63904 3.00593 0.001486 -0.006009 0.006223
7.03211 12.71275 2.59429 0.014904 0.016006 0.022326
7.03735 0.36303 3.34050 -0.001047 -0.004163 -0.008914
7.87816 0.48635 4.45287 0.002300 -0.023353 -0.018211
8.66739 12.96026 4.85359 -0.004112 -0.013616 -0.005076
5.58729 1.72758 1.94609 0.006713 0.002871 0.011355
4.40282 2.46256 2.05433 -0.002792 0.003866 0.027021
3.75981 2.87917 0.89151 0.000056 0.001951 0.006848
4.27882 2.55815 13.10445 0.006289 -0.003844 -0.002291
5.46036 1.82227 13.01974 0.019288 -0.014559 0.006485
6.13393 1.41351 0.70008 0.020104 -0.015596 -0.018315
12.06395 6.91572 10.95532 0.005176 -0.010359 0.009065
3.39374 8.53920 1.84264 0.008404 0.009764 0.021389
6.18564 2.16205 8.84164 -0.003680 -0.009106 0.001563
8.41046 7.47451 12.34252 0.004135 0.011923 0.011474
13.38863 13.08047 4.39328 -0.000405 -0.004590 0.001617
12.28391 1.06069 10.90108 -0.024123 -0.001020 -0.000318
6.72004 5.66252 4.90351 -0.004415 0.015518 0.009432
3.76299 9.72022 9.47221 -0.014390 0.017004 0.010037
12.04731 5.07568 7.33806 -0.006921 -0.001193 -0.011973
9.31018 10.62627 4.67243 -0.009612 0.019553 0.010333
3.78779 11.16890 6.71632 0.000907 -0.015565 -0.015933
12.18934 4.89699 12.10765 -0.007398 -0.028626 0.012379
12.52887 9.01762 10.07671 -0.007373 0.027224 -0.021921
3.10081 6.29106 2.45287 -0.001258 -0.021938 0.018887
3.31874 10.53464 0.60424 0.007612 0.035583 -0.002726
12.25044 11.52272 12.64335 0.007928 0.007211 -0.002083
7.76683 1.06933 10.19615 -0.008695 -0.005345 -0.005487
4.79762 3.83585 7.97687 0.003283 0.003708 0.000831
9.76080 5.78043 13.27778 0.021583 -0.014734 0.008226
6.49000 8.44497 11.37903 0.018249 0.014705 -0.011384
10.92847 2.78752 2.61242 -0.002560 0.002649 -0.001266
11.95046 11.34834 5.05120 -0.012833 -0.015589 -0.005610
1.50389 1.26971 4.57396 0.015507 0.011957 -0.004279
10.35662 13.37477 10.31953 -0.005036 -0.005802 -0.007190
2.25570 3.72025 11.01621 0.020627 0.002287 -0.006796
1.23606 1.01079 10.82900 -0.023714 0.019621 -0.005928
4.70663 4.46518 5.12476 0.015923 0.022377 0.009111
8.18064 7.47610 4.87556 -0.025579 -0.016753 0.016241
2.02386 8.15198 9.15769 0.002296 -0.011432 -0.013136
5.93606 10.64638 9.37883 -0.010530 0.006628 -0.005269
6.21009 1.43631 3.14803 0.007670 0.001578 -0.006766
10.52358 5.70383 9.00973 0.014150 -0.006580 -0.010561
13.04583 4.94255 5.20861 0.002187 -0.006296 0.008530
8.78040 10.92593 6.94186 -0.000879 0.002687 -0.018456
10.24411 9.73838 2.72055 0.002081 -0.004586 -0.001735
1.34706 9.95128 11.91774 0.007716 -0.007469 0.007463
1.05036 5.30388 0.47314 -0.000296 0.008285 -0.000983
5.22739 10.40985 2.41094 0.000946 0.000773 -0.001537
5.38999 11.68089 4.53820 -0.019807 -0.022829 -0.001695
2.22152 9.27181 6.19859 0.024130 0.021360 -0.018500
2.07539 7.98940 4.07518 0.010566 0.020679 0.001395
6.50577 11.64358 6.71177 -0.000449 -0.009537 -0.005511
7.52024 0.09517 7.72003 0.004139 0.007489 0.011032
3.60392 1.73111 8.49668 0.013195 0.005565 0.008973
2.58416 13.22383 7.49709 -0.009119 -0.005486 -0.009022
5.37386 6.21396 9.67806 0.010074 0.006206 -0.001440
8.93707 3.32674 11.86575 -0.001387 -0.011429 -0.003419
10.29277 7.73218 0.77142 -0.007032 0.012910 -0.018013
12.02565 9.47752 0.85037 -0.003354 0.005250 -0.007110
10.13852 11.52976 11.04059 0.016445 -0.000546 0.000886
8.40887 9.77437 10.92823 0.011802 0.004417 -0.009183
1.24593 11.89844 0.10476 -0.003670 -0.005736 -0.004740
1.81018 12.59824 2.41965 0.001584 -0.005149 -0.000929
11.07726 13.13531 3.24715 -0.002106 0.000744 0.002392
10.51461 12.33913 0.97769 0.000777 -0.002012 -0.000431
1.47378 1.84223 7.60193 -0.008409 -0.006131 0.003360
10.92793 12.28709 7.71148 -0.000277 -0.000035 -0.010854
9.80600 1.12081 11.93954 -0.000422 0.000175 -0.007757
9.15935 1.90141 0.70855 0.004945 0.003328 -0.005067
13.28337 2.69358 1.64277 -0.009612 -0.001076 -0.004360
0.48498 1.86519 12.88656 0.000260 0.000449 0.001146
8.96165 4.09003 1.18286 0.000280 0.002825 -0.000938
7.05524 5.27703 2.23030 -0.001206 -0.000487 0.008338
8.49736 4.16258 6.12652 -0.002120 0.000651 0.006477
10.39100 2.92116 5.06987 0.000077 0.003059 -0.007330
7.26330 9.14387 7.21505 -0.006050 0.006463 0.005448
3.14422 6.19436 7.17620 0.007327 0.000368 -0.005068
1.11323 10.19968 9.28867 0.005738 0.008328 -0.003069
13.42797 12.19694 9.92713 -0.015145 0.012534 0.000233
3.59533 0.31454 11.53065 -0.016305 0.008311 -0.007902
4.75514 11.73471 11.02503 0.001832 -0.000707 -0.005911
13.23059 3.37423 11.20781 0.005950 0.011712 -0.000976
11.50865 3.44313 9.41911 0.002704 0.005632 -0.006982
1.17489 5.03448 6.92056 -0.001901 -0.003617 0.002672
2.91041 4.41860 8.57121 0.010879 -0.006692 -0.009318
11.81966 7.33123 3.71822 -0.000312 -0.001739 0.005003
9.73576 8.46421 8.22030 -0.007334 0.008756 0.013576
7.79668 10.70156 2.44982 0.008151 0.011291 0.020571
6.37859 12.59827 1.73112 -0.008694 0.003799 -0.007352
7.87037 1.42287 5.00659 -0.006088 0.009147 -0.000733
9.29699 13.05355 5.73583 0.008724 -0.000364 0.012203
4.01730 2.71339 3.04396 0.014078 -0.005029 -0.001952
2.84495 3.46863 0.97137 0.000604 -0.002629 0.011096
5.87812 1.54858 12.05028 -0.011729 -0.005441 0.010646
7.07036 0.86170 0.61871 -0.023124 0.006871 0.001051
11.28147 6.66249 10.34341 -0.000796 -0.011848 0.002983
3.75880 2.88535 12.20625 -0.007415 0.003682 -0.000069
-----------------------------------------------------------------------------------
total drift: -0.028661 -0.017596 0.024497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6314250100 eV
energy without entropy= -1428.6811520896 energy(sigma->0) = -1428.64800070
d Force = 0.2837702E-04[-0.181E-04, 0.748E-04] d Energy = 0.1300804E-04 0.154E-04
d Force = 0.1228737E+01[ 0.123E+01, 0.123E+01] d Ewald = 0.1228737E+01 0.120E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4400453E-03 (-0.4205353E-02)
number of electron 692.0000090 magnetization
augmentation part 29.5021923 magnetization
free energy = -0.142863186846E+04 energy without entropy= -0.142868164549E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.7519221E-04 (-0.9550768E-04)
number of electron 692.0000090 magnetization
augmentation part 29.5023164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9221
0.9221
free energy = -0.142863194365E+04 energy without entropy= -0.142868173327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.7337803E-05 (-0.2689136E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5023164 magnetization
free energy = -0.142863193631E+04 energy without entropy= -0.142868174256E+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 -55.2411 3 -55.2577 4 -57.1711 5 -55.1027
6 -55.3063 7 -55.3238 8 -55.2092 9 -57.2454 10 -57.2650
11 -55.3581 12 -54.4401 13 -54.3224 14 -55.8745 15 -54.3780
16 -54.4936 17 -55.6913 18 -54.2671 19 -54.3682 20 -55.4180
21 -54.4207 22 -54.2571 23 -57.4361 24 -55.5455 25 -55.5421
26 -57.4766 27 -55.4443 28 -55.5499 29 -55.5165 30 -55.3655
31 -57.4123 32 -57.4624 33 -55.3394 34 -54.1413 35 -54.0904
36 -55.4513 37 -53.9024 38 -54.1599 39 -55.5934 40 -54.1584
41 -54.3240 42 -55.2721 43 -54.2839 44 -54.1439 45 -57.3187
46 -55.3473 47 -55.4279 48 -57.3117 49 -55.2967 50 -55.4965
51 -55.2695 52 -55.2158 53 -56.9577 54 -57.5074 55 -55.3922
56 -54.2236 57 -54.3109 58 -55.7205 59 -54.1975 60 -54.2929
61 -55.9978 62 -54.4029 63 -54.5775 64 -55.4227 65 -54.6809
66 -54.5249 67 -57.2335 68 -55.4098 69 -55.4069 70 -57.2941
71 -55.2468 72 -55.3507 73 -55.3993 74 -55.3304 75 -57.3334
76 -57.1858 77 -55.3224 78 -54.1841 79 -54.2377 80 -55.7649
81 -54.1492 82 -54.1988 83 -56.4650 84 -55.0517 85 -55.0519
86 -56.0643 87 -55.1968 88 -54.6353 89 -57.8820 90 -55.6130
91 -55.6202 92 -57.7333 93 -55.4276 94 -55.4549 95 -55.4362
96 -55.4133 97 -57.3609 98 -57.3070 99 -55.4687 100 -54.5624
101 -54.4493 102 -55.8839 103 -54.3354 104 -54.5391 105 -55.4816
106 -53.8089 107 -53.8672 108 -53.6689 109 -53.9959 110 -54.0647
111 -70.2753 112 -70.6239 113 -70.9174 114 -70.8841 115 -70.6977
116 -70.5765 117 -70.6059 118 -70.7032 119 -71.2008 120 -70.8090
121 -77.2588 122 -75.8462 123 -75.8161 124 -75.9451 125 -76.0022
126 -76.8762 127 -76.1073 128 -76.1968 129 -76.1512 130 -76.1653
131 -77.3145 132 -76.0965 133 -75.9475 134 -75.5394 135 -75.7677
136 -77.1848 137 -75.8619 138 -76.0260 139 -76.0166 140 -75.8919
141 -77.1454 142 -76.6981 143 -76.4554 144 -76.0736 145 -75.9960
146 -37.9570 147 -38.1099 148 -37.6267 149 -37.6336 150 -37.7529
151 -37.7654 152 -37.4807 153 -37.5166 154 -37.7532 155 -37.6525
156 -38.4152 157 -38.2253 158 -37.2931 159 -37.4204 160 -36.9703
161 -37.2920 162 -37.3444 163 -37.4331 164 -37.5881 165 -37.4527
166 -38.2960 167 -38.1299 168 -37.2556 169 -37.7287 170 -37.4208
171 -37.4467 172 -37.6334 173 -37.7322 174 -38.0405 175 -37.8750
176 -38.1838 177 -38.2745 178 -37.2741 179 -37.6873 180 -37.3785
181 -37.2098 182 -37.8836 183 -38.1215 184 -38.1959 185 -37.7565
186 -38.3392 187 -38.3747 188 -37.7136 189 -37.7575 190 -37.6148
191 -37.8278 192 -36.9017 193 -37.0584 194 -37.3477 195 -37.5871
196 -39.8552 197 -36.8305
E-fermi : -0.4095 XC(G=0): -7.3483 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9873 2.00000
2 -22.6438 2.00000
3 -22.6409 2.00000
4 -22.6264 2.00000
5 -22.6238 2.00000
6 -22.5801 2.00000
7 -22.5578 2.00000
8 -22.5370 2.00000
9 -22.4697 2.00000
10 -22.4457 2.00000
11 -22.4011 2.00000
12 -22.3986 2.00000
13 -22.3532 2.00000
14 -22.2912 2.00000
15 -22.2273 2.00000
16 -22.1072 2.00000
17 -22.0928 2.00000
18 -21.9840 2.00000
19 -21.9346 2.00000
20 -21.8955 2.00000
21 -21.8848 2.00000
22 -21.8663 2.00000
23 -21.7992 2.00000
24 -21.7423 2.00000
25 -21.5041 2.00000
26 -20.2703 2.00000
27 -19.9483 2.00000
28 -19.8883 2.00000
29 -19.8737 2.00000
30 -19.7737 2.00000
31 -19.7349 2.00000
32 -19.7315 2.00000
33 -19.6930 2.00000
34 -19.6495 2.00000
35 -19.3847 2.00000
36 -18.1645 2.00000
37 -18.1040 2.00000
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39 -17.9332 2.00000
40 -17.7477 2.00000
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47 -16.7646 2.00000
48 -16.6907 2.00000
49 -16.5934 2.00000
50 -16.4098 2.00000
51 -16.0235 2.00000
52 -15.9560 2.00000
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54 -15.7568 2.00000
55 -15.6216 2.00000
56 -15.3672 2.00000
57 -15.2761 2.00000
58 -15.2559 2.00000
59 -15.0719 2.00000
60 -15.0045 2.00000
61 -14.9887 2.00000
62 -14.7847 2.00000
63 -14.7544 2.00000
64 -14.7239 2.00000
65 -14.4240 2.00000
66 -14.3386 2.00000
67 -14.2923 2.00000
68 -14.2159 2.00000
69 -14.1984 2.00000
70 -14.1770 2.00000
71 -14.0851 2.00000
72 -14.0331 2.00000
73 -13.9913 2.00000
74 -13.9693 2.00000
75 -13.9282 2.00000
76 -13.8709 2.00000
77 -13.7170 2.00000
78 -13.6510 2.00000
79 -13.4959 2.00000
80 -13.3924 2.00000
81 -13.0454 2.00000
82 -12.9231 2.00000
83 -12.8816 2.00000
84 -12.7852 2.00000
85 -12.6655 2.00000
86 -12.5632 2.00000
87 -12.5491 2.00000
88 -12.5121 2.00000
89 -12.4515 2.00000
90 -12.2904 2.00000
91 -12.1736 2.00000
92 -12.0003 2.00000
93 -11.9654 2.00000
94 -11.7421 2.00000
95 -11.7001 2.00000
96 -11.6226 2.00000
97 -11.4635 2.00000
98 -11.4515 2.00000
99 -11.3269 2.00000
100 -11.2059 2.00000
101 -11.1679 2.00000
102 -11.0746 2.00000
103 -11.0435 2.00000
104 -10.9914 2.00000
105 -10.9727 2.00000
106 -10.8993 2.00000
107 -10.8345 2.00000
108 -10.6932 2.00000
109 -10.6490 2.00000
110 -10.5740 2.00000
111 -10.5502 2.00000
112 -10.5327 2.00000
113 -10.4239 2.00000
114 -10.3808 2.00000
115 -10.3368 2.00000
116 -10.2714 2.00000
117 -10.2672 2.00000
118 -10.2033 2.00000
119 -10.1885 2.00000
120 -10.1021 2.00000
121 -10.0590 2.00000
122 -10.0090 2.00000
123 -9.9228 2.00000
124 -9.8049 2.00000
125 -9.7147 2.00000
126 -9.5752 2.00000
127 -9.4767 2.00000
128 -9.4196 2.00000
129 -9.3332 2.00000
130 -9.2217 2.00000
131 -9.1744 2.00000
132 -9.1181 2.00000
133 -9.0971 2.00000
134 -9.0439 2.00000
135 -8.9520 2.00000
136 -8.8636 2.00000
137 -8.8195 2.00000
138 -8.8026 2.00000
139 -8.7913 2.00000
140 -8.7103 2.00000
141 -8.6979 2.00000
142 -8.4684 2.00000
143 -8.4035 2.00000
144 -8.3511 2.00000
145 -8.2870 2.00000
146 -8.1424 2.00000
147 -8.1075 2.00000
148 -8.0812 2.00000
149 -8.0102 2.00000
150 -7.9028 2.00000
151 -7.8606 2.00000
152 -7.8415 2.00000
153 -7.7946 2.00000
154 -7.7835 2.00000
155 -7.7081 2.00000
156 -7.6676 2.00000
157 -7.6248 2.00000
158 -7.5746 2.00000
159 -7.5295 2.00000
160 -7.4230 2.00000
161 -7.3906 2.00000
162 -7.3444 2.00000
163 -7.2977 2.00000
164 -7.2157 2.00000
165 -7.1961 2.00000
166 -7.1603 2.00000
167 -7.1430 2.00000
168 -7.1231 2.00000
169 -7.1193 2.00000
170 -7.1038 2.00000
171 -7.0563 2.00000
172 -7.0344 2.00000
173 -7.0228 2.00000
174 -7.0046 2.00000
175 -6.9645 2.00000
176 -6.9370 2.00000
177 -6.9120 2.00000
178 -6.8880 2.00000
179 -6.8549 2.00000
180 -6.8218 2.00000
181 -6.8117 2.00000
182 -6.7959 2.00000
183 -6.7491 2.00000
184 -6.7402 2.00000
185 -6.6905 2.00000
186 -6.6866 2.00000
187 -6.6611 2.00000
188 -6.6380 2.00000
189 -6.5895 2.00000
190 -6.5718 2.00000
191 -6.5232 2.00000
192 -6.4800 2.00000
193 -6.4602 2.00000
194 -6.4411 2.00000
195 -6.3988 2.00000
196 -6.3825 2.00000
197 -6.3772 2.00000
198 -6.3549 2.00000
199 -6.3361 2.00000
200 -6.2956 2.00000
201 -6.2691 2.00000
202 -6.2280 2.00000
203 -6.1969 2.00000
204 -6.1821 2.00000
205 -6.1471 2.00000
206 -6.1281 2.00000
207 -6.1031 2.00000
208 -6.0969 2.00000
209 -6.0507 2.00000
210 -6.0250 2.00000
211 -6.0052 2.00000
212 -5.9944 2.00000
213 -5.9505 2.00000
214 -5.9430 2.00000
215 -5.9191 2.00000
216 -5.9034 2.00000
217 -5.8905 2.00000
218 -5.8695 2.00000
219 -5.8487 2.00000
220 -5.8287 2.00000
221 -5.7974 2.00000
222 -5.7677 2.00000
223 -5.7555 2.00000
224 -5.7129 2.00000
225 -5.6925 2.00000
226 -5.6827 2.00000
227 -5.6377 2.00000
228 -5.6175 2.00000
229 -5.5763 2.00000
230 -5.5536 2.00000
231 -5.5330 2.00000
232 -5.5222 2.00000
233 -5.5169 2.00000
234 -5.4615 2.00000
235 -5.4475 2.00000
236 -5.3995 2.00000
237 -5.3788 2.00000
238 -5.3570 2.00000
239 -5.3268 2.00000
240 -5.3075 2.00000
241 -5.2854 2.00000
242 -5.2568 2.00000
243 -5.2423 2.00000
244 -5.2087 2.00000
245 -5.1918 2.00000
246 -5.1811 2.00000
247 -5.1198 2.00000
248 -5.1023 2.00000
249 -5.0938 2.00000
250 -5.0784 2.00000
251 -5.0580 2.00000
252 -5.0116 2.00000
253 -4.9820 2.00000
254 -4.9661 2.00000
255 -4.9394 2.00000
256 -4.9212 2.00000
257 -4.8545 2.00000
258 -4.8420 2.00000
259 -4.8174 2.00000
260 -4.7840 2.00000
261 -4.7684 2.00000
262 -4.7413 2.00000
263 -4.6947 2.00000
264 -4.6396 2.00000
265 -4.6281 2.00000
266 -4.5607 2.00000
267 -4.4928 2.00000
268 -4.4010 2.00000
269 -4.3455 2.00000
270 -4.3168 2.00000
271 -4.2943 2.00000
272 -4.1487 2.00000
273 -4.1407 2.00000
274 -4.1112 2.00000
275 -4.0828 2.00000
276 -3.9922 2.00000
277 -3.9905 2.00000
278 -3.8682 2.00000
279 -3.8144 2.00000
280 -3.7159 2.00000
281 -3.6088 2.00000
282 -3.5658 2.00000
283 -3.4513 2.00000
284 -3.4451 2.00000
285 -3.4252 2.00000
286 -3.4102 2.00000
287 -3.2728 2.00000
288 -3.1376 2.00000
289 -3.0629 2.00000
290 -2.9879 2.00000
291 -2.9350 2.00000
292 -2.9085 2.00000
293 -2.8737 2.00000
294 -2.8704 2.00000
295 -2.8506 2.00000
296 -2.8142 2.00000
297 -2.7856 2.00000
298 -2.7562 2.00000
299 -2.7444 2.00000
300 -2.6821 2.00000
301 -2.6354 2.00000
302 -2.6307 2.00000
303 -2.6042 2.00000
304 -2.5621 2.00000
305 -2.5185 2.00000
306 -2.4953 2.00000
307 -2.4765 2.00000
308 -2.3922 2.00000
309 -2.3790 2.00000
310 -2.3727 2.00000
311 -2.3576 2.00000
312 -2.3229 2.00000
313 -2.3043 2.00000
314 -2.2938 2.00000
315 -2.2360 2.00000
316 -2.2211 2.00000
317 -2.1884 2.00000
318 -2.0772 2.00000
319 -1.9943 2.00000
320 -1.9428 2.00000
321 -1.9004 2.00000
322 -1.8622 2.00000
323 -1.8523 2.00000
324 -1.8190 2.00000
325 -1.8105 2.00000
326 -1.7941 2.00000
327 -1.7775 2.00000
328 -1.7464 2.00000
329 -1.6899 2.00000
330 -1.6479 2.00000
331 -1.6437 2.00000
332 -1.5666 2.00000
333 -1.5582 2.00000
334 -1.5120 2.00000
335 -1.5029 2.00000
336 -1.4740 2.00000
337 -1.4586 2.00000
338 -1.4165 2.00000
339 -1.3963 2.00000
340 -1.3229 2.00000
341 -1.2132 2.00000
342 -0.8969 2.00305
343 -0.7262 2.04764
344 -0.6577 2.07083
345 -0.5675 1.97478
346 -0.5450 1.90369
347 0.4882 -0.00000
348 0.5883 -0.00000
349 0.7871 -0.00000
350 0.8469 -0.00000
351 1.0208 -0.00000
352 1.1447 -0.00000
353 1.6010 -0.00000
354 1.6177 -0.00000
355 1.7677 -0.00000
356 1.7914 -0.00000
357 1.8437 -0.00000
358 1.9105 -0.00000
359 1.9262 -0.00000
360 2.1160 -0.00000
361 2.1773 -0.00000
362 2.6808 -0.00000
363 2.9172 -0.00000
364 3.0126 -0.00000
365 3.0243 -0.00000
366 3.0750 -0.00000
367 3.1652 -0.00000
368 3.1882 -0.00000
369 3.2217 -0.00000
370 3.3005 -0.00000
371 3.3141 -0.00000
372 3.3541 -0.00000
373 3.3775 -0.00000
374 3.4730 -0.00000
375 3.5410 -0.00000
376 3.5485 -0.00000
377 3.5881 -0.00000
378 3.6074 -0.00000
379 3.6844 -0.00000
380 3.7687 -0.00000
381 3.8080 -0.00000
382 3.9851 -0.00000
383 4.0702 -0.00000
384 4.1711 -0.00000
385 4.3981 -0.00000
386 4.5595 -0.00000
387 4.5995 -0.00000
388 4.6301 -0.00000
389 4.6499 -0.00000
390 4.6647 -0.00000
391 4.7214 -0.00000
392 4.7555 -0.00000
393 4.7981 -0.00000
394 4.8211 -0.00000
395 4.8647 -0.00000
396 4.9335 0.00000
397 4.9547 0.00000
398 4.9839 0.00000
399 5.0051 0.00000
400 5.0296 0.00000
401 5.0429 0.00000
402 5.0891 0.00000
403 5.0989 0.00000
404 5.1318 0.00000
405 5.2148 0.00000
406 5.2449 0.00000
407 5.3670 0.00000
408 5.4106 0.00000
409 5.4644 0.00000
410 5.5324 0.00000
411 5.5992 0.00000
412 5.6642 0.00000
413 5.7019 0.00000
414 5.7976 0.00000
415 5.8678 0.00000
416 5.9406 0.00000
417 5.9829 0.00000
418 6.0708 0.00000
419 6.1446 0.00000
420 6.1699 0.00000
421 6.2102 0.00000
422 6.2733 0.00000
423 6.3170 0.00000
424 6.3506 0.00000
425 6.3554 0.00000
426 6.4265 0.00000
427 6.5054 0.00000
428 6.5594 0.00000
429 6.5896 0.00000
430 6.6681 0.00000
431 6.6909 0.00000
432 6.7094 0.00000
433 6.7224 0.00000
434 6.7734 0.00000
435 6.7898 0.00000
436 6.8418 0.00000
437 6.8745 0.00000
438 6.9077 0.00000
439 6.9305 0.00000
440 6.9904 0.00000
441 6.9988 0.00000
442 7.0225 0.00000
443 7.0724 0.00000
444 7.1232 0.00000
445 7.1395 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 -18.583 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 -0.454 -0.034 -0.313 -0.106 -0.004 -0.069
-4.355 2.231 0.287 0.054 0.240 0.067 0.003 0.045
-0.454 0.287 1.889 -0.197 0.245 0.204 -0.039 0.035
-0.034 0.054 -0.197 1.396 0.210 -0.039 0.118 0.027
-0.313 0.240 0.245 0.210 1.525 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 0.118 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 -3790.45775 154.91707 -2979.58936 -192.47712 2258.28807 1118.70281
Hartree 6027.69165 9694.12286 6522.49295 -315.58885 1153.26697 210.83455
E(xc) -2772.32771 -2773.98153 -2771.93643 0.98937 5.78475 4.87420
Local -10869.60887-18568.97169-12232.02687 534.77675 -3340.74330 -1250.47781
n-local -1259.61447 -1258.42764 -1257.61527 -8.20365 0.06429 -5.12656
augment 137.10237 139.40303 140.83005 -0.35578 2.28992 0.25831
Kinetic 11610.07156 11699.52032 11661.82740 -16.82471 -80.46450 -75.10522
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3288363 -17.6031830 -20.2031502 2.3160030 -1.5137992 3.9602856
in kB -13.9103288 -11.4805168 -13.1761742 1.5104605 -0.9872758 2.5828354
external PRESSURE = -12.8556733 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.882E+01 0.408E+01 0.603E+02 0.432E-12 -.895E-12 0.149E-11 -.883E+01 -.411E+01 -.604E+02 -.130E-01 0.128E-01 0.638E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60823 6.02195 11.86840 0.009646 -0.004765 0.006412
0.30069 6.72368 12.46993 0.008123 -0.003186 0.006313
0.38460 7.99899 11.89219 0.011258 -0.004149 0.010633
12.77414 8.11239 10.86146 0.024561 -0.000126 0.016175
1.30772 8.94359 12.32725 -0.010628 -0.006461 -0.007068
2.12125 8.52918 13.37569 -0.013342 -0.001551 -0.007893
2.04906 7.24610 0.46672 -0.012810 0.000571 -0.004859
1.14314 6.29127 0.01901 0.001768 0.006342 0.000780
2.89836 7.21961 1.68575 -0.009497 -0.007486 0.001893
3.01284 9.36179 0.74685 0.003055 0.000553 0.001923
3.65782 9.11845 3.11548 -0.004740 0.003624 0.010985
4.59214 10.14289 3.25281 0.007833 0.018376 0.005262
4.67944 10.86086 4.44727 0.004406 0.007574 0.003173
3.82597 10.53353 5.49897 0.000160 0.005609 0.007690
2.89870 9.49040 5.37134 -0.003272 0.005543 0.008906
2.81486 8.78369 4.18478 -0.004433 0.009885 0.006089
4.46969 12.34374 7.01685 0.004960 -0.002223 0.005253
5.85812 12.44752 7.05472 -0.009218 0.009636 0.001921
6.43666 0.03998 7.63076 0.001518 0.006176 0.008760
5.62607 1.04894 8.15505 0.002467 -0.002104 0.003515
4.23333 0.95129 8.07416 0.010507 -0.002302 0.004160
3.66188 13.36606 7.50329 0.001460 0.002166 -0.003624
7.18139 2.08113 9.85150 -0.002571 -0.010606 0.001053
7.29942 3.45337 10.41800 -0.003407 -0.019268 -0.006887
6.33963 4.26438 9.80416 0.010408 -0.006650 0.004645
5.65316 3.46249 8.76818 0.000240 -0.002105 -0.001641
6.13697 5.59706 10.15062 0.007596 -0.009277 -0.001545
7.01387 6.08310 11.11242 0.004565 0.019973 0.002487
7.99301 5.27969 11.70231 -0.003511 0.004322 -0.002515
8.16013 3.93304 11.39973 -0.004855 0.011508 -0.000081
8.84581 6.13794 12.55339 -0.007581 -0.002200 -0.004368
7.20696 7.47847 11.59039 0.000757 0.008903 0.009727
9.26588 8.59787 12.54336 0.007000 0.000173 0.002489
10.26718 8.54248 0.04989 -0.007007 0.006214 -0.002744
11.25233 9.52094 0.08438 -0.003634 -0.006256 0.005720
11.22130 10.57757 12.64840 -0.001344 -0.002225 -0.001786
10.18657 10.67938 11.71834 -0.002990 -0.009630 -0.003643
9.21164 9.68821 11.65985 -0.004699 -0.001952 -0.006229
12.57813 12.02447 0.42572 0.004447 0.009352 0.004018
0.44764 12.15889 0.79961 0.001059 -0.002580 0.003287
0.76747 12.56201 2.10216 -0.004450 -0.001962 0.002693
13.20836 12.86379 2.99478 -0.004916 -0.000531 0.000359
11.87420 12.83947 2.56532 -0.001243 -0.001974 -0.003427
11.55424 12.40698 1.29463 -0.004198 -0.002787 -0.001838
12.55778 12.38313 5.29055 0.002679 0.003897 -0.006199
12.61065 13.10012 6.57008 -0.003827 -0.000846 -0.004908
0.19204 0.48438 6.50199 -0.006282 0.000470 0.004815
0.67465 0.53450 5.07758 -0.002610 -0.007789 -0.005173
0.61044 1.17826 7.63455 0.001256 -0.003592 -0.001913
13.31346 0.97221 8.78458 -0.007647 0.016854 -0.003562
12.15139 0.20577 8.76377 0.008447 -0.009928 0.000237
11.78790 12.95839 7.67621 0.001405 0.002224 -0.001449
11.46072 0.30825 10.06204 0.002519 0.002805 -0.005289
0.04644 1.49997 10.19674 0.020266 -0.042466 0.009742
11.92357 1.48302 12.21583 -0.000417 -0.002594 0.004763
10.57337 1.49549 12.61435 -0.000855 -0.000479 0.001536
10.20749 1.94198 0.41276 -0.002692 0.000779 -0.004628
11.17803 2.40950 1.30055 0.005197 -0.002538 -0.009930
12.52379 2.37525 0.92642 0.001777 0.000503 -0.003202
12.89727 1.90421 13.14093 0.003623 -0.000859 0.003190
9.78228 3.40619 3.06100 -0.008014 0.000024 0.001225
8.83417 4.05435 2.26157 -0.002225 0.002635 -0.004027
7.77054 4.74050 2.85565 -0.002477 -0.004509 0.002234
7.64224 4.78280 4.24282 -0.007380 0.002174 -0.003654
8.58555 4.11677 5.03874 -0.006412 -0.000591 -0.000185
9.64339 3.42822 4.45734 -0.004371 0.005208 -0.002920
5.40810 5.41197 5.41432 -0.005491 -0.012265 -0.011431
5.13362 6.55475 6.36117 -0.001388 0.000164 -0.005797
6.24315 7.40891 6.34756 -0.002541 -0.004777 -0.005225
7.18654 6.91697 5.31911 -0.000141 0.006160 0.000280
6.38857 8.49360 7.20990 -0.000180 -0.014122 -0.015640
5.31821 8.70591 8.06712 -0.002278 -0.002951 0.003457
4.16379 7.92097 8.03137 0.007397 -0.003114 -0.009306
4.03985 6.81219 7.18990 -0.001041 0.000915 -0.000863
3.16221 8.55080 8.93997 -0.012780 -0.005377 0.002639
5.12126 9.80893 9.03821 -0.009808 0.011440 0.012242
3.05719 10.84472 10.00772 -0.008075 0.001501 -0.001399
1.69229 11.00155 9.74005 0.008236 -0.004208 -0.002046
1.02621 12.17450 10.08849 0.004075 -0.005260 -0.003329
1.73127 13.25571 10.62586 0.001418 0.018100 0.006232
3.06105 13.05437 11.01388 -0.005161 -0.004240 -0.002773
3.71574 11.85506 10.73068 0.001080 -0.006119 -0.002834
1.49221 3.65389 10.04636 -0.006452 -0.021402 0.005787
0.09227 3.07461 10.19802 -0.004153 0.033169 -0.007886
12.56541 3.60844 9.21172 0.004481 0.000738 -0.000750
12.96248 4.33203 8.13803 -0.011036 0.003859 -0.001833
0.90176 4.55287 7.85984 -0.004341 0.000886 -0.007049
1.85807 4.20266 8.74968 -0.002102 0.003675 -0.005541
11.07876 5.91102 7.93167 0.000434 -0.004512 0.005326
10.87058 7.03880 7.01638 0.010777 -0.017034 0.005076
11.51401 6.75417 5.80312 0.008809 -0.015224 0.007656
12.30038 5.50741 5.98928 -0.002992 -0.006758 0.004700
11.38807 7.58082 4.68842 0.001187 -0.003417 0.013969
10.63138 8.72841 4.90503 -0.003390 0.000946 0.007500
10.10893 9.05892 6.15761 0.000881 0.013097 -0.007858
10.18657 8.22125 7.25819 0.009034 -0.011976 -0.005996
9.33438 10.30928 6.03514 -0.011748 0.009411 0.008372
10.10035 9.71588 3.92809 -0.002660 0.005627 -0.001756
8.61783 11.74771 4.15247 -0.012337 -0.007628 -0.011884
7.82314 11.63887 3.00616 0.001228 0.000833 0.007483
7.03242 12.71280 2.59461 0.003687 0.004158 0.002357
7.03755 0.36291 3.34041 0.002408 -0.000150 -0.001383
7.87828 0.48603 4.45276 0.002209 -0.010802 -0.011188
8.66729 12.96002 4.85359 0.000735 -0.011775 0.001650
5.58750 1.72737 1.94622 0.006785 0.003537 0.002777
4.40309 2.46248 2.05472 0.002690 0.000133 0.013014
3.75999 2.87912 0.89183 0.004314 -0.001399 0.007416
4.27876 2.55799 13.10467 0.009579 -0.004803 0.003577
5.46034 1.82206 13.01989 0.015685 -0.013051 0.006517
6.13414 1.41321 0.69991 0.005473 -0.007801 -0.004310
12.06419 6.91545 10.95560 0.005912 -0.006109 0.007424
3.39360 8.53946 1.84292 0.002633 0.001235 0.006324
6.18567 2.16198 8.84203 -0.006031 -0.008337 -0.000133
8.41041 7.47453 12.34242 0.003450 0.008460 0.009761
13.38865 13.08038 4.39329 -0.001711 -0.005311 -0.002889
12.28388 1.06060 10.90103 -0.021750 0.001213 0.000760
6.71974 5.66263 4.90364 0.003126 0.008322 0.002770
3.76284 9.72035 9.47208 -0.012771 0.013454 0.008731
12.04721 5.07568 7.33791 -0.005936 -0.004231 -0.006054
9.30999 10.62624 4.67263 -0.006448 0.015622 0.007972
3.78799 11.16907 6.71625 0.002904 -0.004467 -0.003562
12.18951 4.89654 12.10775 -0.000890 -0.011832 0.009144
12.52897 9.01758 10.07677 -0.003886 0.013869 -0.010109
3.10066 6.29119 2.45322 -0.003912 -0.012571 0.010637
3.31881 10.53487 0.60428 0.003637 0.021078 -0.001015
12.25044 11.52270 12.64337 0.006906 0.006402 -0.001700
7.76679 1.06900 10.19627 -0.007715 -0.004209 -0.003270
4.79775 3.83582 7.97698 0.002979 0.004746 0.000428
9.76085 5.78016 13.27751 0.012358 -0.010458 0.001462
6.49045 8.44532 11.37841 0.017504 0.012125 -0.012332
10.92833 2.78761 2.61234 -0.002880 0.002245 -0.003334
11.95034 11.34824 5.05110 -0.008259 -0.006874 -0.004199
1.50408 1.26961 4.57390 0.005365 0.002671 0.001032
10.35671 13.37455 10.31934 -0.004761 -0.005080 -0.005770
2.25603 3.71977 11.01578 0.020753 0.000733 -0.003291
1.23583 1.01087 10.82883 -0.019218 0.016887 -0.003848
4.70654 4.46522 5.12476 0.002305 0.003668 0.003550
8.18046 7.47607 4.87588 -0.009293 -0.008622 0.008487
2.02383 8.15186 9.15741 0.000468 -0.011340 -0.011630
5.93580 10.64668 9.37873 -0.006674 0.008926 -0.004982
6.21042 1.43622 3.14796 0.007903 0.001773 -0.004543
10.52381 5.70386 9.00977 0.010476 -0.006829 -0.004730
13.04583 4.94248 5.20871 0.002995 -0.006066 0.005848
8.78015 10.92611 6.94186 -0.001594 0.001578 -0.013290
10.24417 9.73838 2.72067 0.002479 -0.004702 -0.004639
1.34723 9.95104 11.91787 0.006671 -0.007779 0.006580
1.05046 5.30407 0.47329 -0.000234 0.009970 -0.001808
5.22728 10.40975 2.41109 0.004316 0.002660 -0.005582
5.39006 11.68085 4.53818 -0.007888 -0.010028 -0.001900
2.22190 9.27256 6.19872 0.013187 0.016493 -0.007440
2.07556 7.98998 4.07555 0.004373 0.014794 0.000300
6.50589 11.64375 6.71185 -0.005360 -0.003911 -0.003037
7.52014 0.09557 7.72062 0.006876 0.006110 0.010233
3.60424 1.73124 8.49693 0.013027 0.003566 0.007895
2.58419 13.22391 7.49692 0.000682 -0.003348 -0.008480
5.37424 6.21398 9.67791 0.008920 0.006650 -0.002452
8.93686 3.32659 11.86567 -0.001839 -0.009602 -0.003341
10.29261 7.73216 0.77103 -0.006614 0.009413 -0.014336
12.02541 9.47760 0.85031 -0.002189 0.004062 -0.005203
10.13873 11.52958 11.04052 0.015988 0.000580 -0.000932
8.40923 9.77400 10.92789 0.011560 0.005544 -0.010283
1.24584 11.89812 0.10473 -0.003323 -0.005654 -0.005229
1.81014 12.59814 2.41960 -0.000492 -0.005355 -0.001507
11.07726 13.13538 3.24711 0.001082 -0.000558 -0.000585
10.51454 12.33906 0.97764 0.000137 -0.001809 -0.000342
1.47368 1.84212 7.60190 -0.009853 -0.007278 0.003201
10.92799 12.28713 7.71128 -0.003032 -0.002226 -0.010024
9.80596 1.12086 11.93941 0.002156 0.000761 -0.006152
9.15931 1.90149 0.70844 0.003149 0.003158 -0.005345
13.28319 2.69355 1.64277 -0.007370 -0.000049 -0.002254
0.48492 1.86520 12.88658 0.000425 0.000275 0.001590
8.96143 4.09015 1.18281 -0.000030 0.003103 0.000431
7.05510 5.27722 2.23052 -0.000661 -0.001060 0.008051
8.49726 4.16267 6.12652 -0.001639 0.000461 0.004596
10.39091 2.92127 5.06968 0.000841 0.002679 -0.006164
7.26303 9.14398 7.21516 -0.007192 0.004860 0.005069
3.14431 6.19443 7.17618 0.004189 -0.001154 -0.004829
1.11310 10.19983 9.28856 0.004135 0.004235 -0.005139
13.42781 12.19726 9.92697 -0.009403 0.009738 0.000329
3.59519 0.31462 11.53039 -0.015960 0.007005 -0.007821
4.75492 11.73443 11.02459 0.000860 0.000695 -0.005246
13.23065 3.37438 11.20768 0.005912 0.011182 -0.001363
11.50860 3.44320 9.41891 0.005155 0.004975 -0.005889
1.17477 5.03445 6.92041 -0.000624 -0.001556 -0.000671
2.91043 4.41824 8.57083 0.010298 -0.006931 -0.009072
11.81950 7.33126 3.71842 0.000353 -0.001476 0.002851
9.73564 8.46432 8.22033 -0.004303 0.007269 0.008812
7.79684 10.70153 2.45022 0.006773 0.006246 0.016744
6.37867 12.59831 1.73119 -0.002189 0.004439 0.001000
7.87059 1.42271 5.00660 -0.006130 0.003951 -0.003899
9.29705 13.05308 5.73584 0.006210 0.000918 0.010152
4.01780 2.71321 3.04415 0.010796 -0.002655 0.006320
2.84532 3.46858 0.97181 -0.003485 -0.000060 0.011350
5.87792 1.54837 12.05049 -0.010618 -0.006295 0.006585
7.07020 0.86145 0.61864 -0.013721 0.001472 -0.000678
11.28180 6.66221 10.34370 -0.003366 -0.012281 0.001148
3.75876 2.88525 12.20657 -0.008905 0.004127 -0.002068
-----------------------------------------------------------------------------------
total drift: -0.026579 -0.014592 0.017749
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6319363136 eV
energy without entropy= -1428.6817425581 energy(sigma->0) = -1428.64853840
d Force = 0.5125473E-03[ 0.392E-03, 0.633E-03] d Energy = 0.5113036E-03 0.124E-05
d Force =-0.1650534E+01[-0.165E+01,-0.165E+01] d Ewald =-0.1650535E+01 0.107E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000511 1 .order -0.000513 -0.000633 -0.000392
(g-gl).g = 0.266E-02 g.g = 0.336E-02 gl.gl = 0.434E-02
g(Force) = 0.336E-02 g(Stress)= 0.000E+00 ortho = 0.214E-03
gamma = 0.61200
trial = 0.18149
opt step = 0.47642 (harmonic = 0.47642) maximal distance =0.00197221
next E = -1428.632256 (d E = -0.00083)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1372534E-03 (-0.1095054E-01)
number of electron 692.0000090 magnetization
augmentation part 29.5030425 magnetization
free energy = -0.142863208090E+04 energy without entropy= -0.142868197865E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1790877E-03 (-0.2362026E-03)
number of electron 692.0000090 magnetization
augmentation part 29.5032458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9877
0.9877
free energy = -0.142863225999E+04 energy without entropy= -0.142868217405E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1770527E-04 (-0.7720009E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5032609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
0.9814 1.9517
free energy = -0.142863224229E+04 energy without entropy= -0.142868218590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.1292894E-05 (-0.3197902E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5032609 magnetization
free energy = -0.142863224099E+04 energy without entropy= -0.142868221975E+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 -55.2412 3 -55.2582 4 -57.1731 5 -55.1031
6 -55.3067 7 -55.3243 8 -55.2093 9 -57.2466 10 -57.2659
11 -55.3554 12 -54.4371 13 -54.3187 14 -55.8728 15 -54.3740
16 -54.4907 17 -55.6902 18 -54.2671 19 -54.3673 20 -55.4166
21 -54.4200 22 -54.2572 23 -57.4367 24 -55.5455 25 -55.5425
26 -57.4771 27 -55.4446 28 -55.5500 29 -55.5171 30 -55.3657
31 -57.4125 32 -57.4630 33 -55.3388 34 -54.1406 35 -54.0901
36 -55.4513 37 -53.9016 38 -54.1589 39 -55.5939 40 -54.1589
41 -54.3247 42 -55.2730 43 -54.2848 44 -54.1446 45 -57.3195
46 -55.3473 47 -55.4281 48 -57.3127 49 -55.2965 50 -55.4960
51 -55.2693 52 -55.2157 53 -56.9575 54 -57.5081 55 -55.3925
56 -54.2240 57 -54.3112 58 -55.7204 59 -54.1978 60 -54.2933
61 -55.9973 62 -54.4025 63 -54.5768 64 -55.4218 65 -54.6805
66 -54.5247 67 -57.2326 68 -55.4072 69 -55.4047 70 -57.2934
71 -55.2452 72 -55.3486 73 -55.3974 74 -55.3280 75 -57.3326
76 -57.1855 77 -55.3212 78 -54.1830 79 -54.2375 80 -55.7650
81 -54.1494 82 -54.1982 83 -56.4655 84 -55.0519 85 -55.0517
86 -56.0635 87 -55.1951 88 -54.6340 89 -57.8817 90 -55.6126
91 -55.6199 92 -57.7325 93 -55.4276 94 -55.4548 95 -55.4357
96 -55.4134 97 -57.3607 98 -57.3073 99 -55.4667 100 -54.5609
101 -54.4487 102 -55.8828 103 -54.3348 104 -54.5376 105 -55.4829
106 -53.8092 107 -53.8679 108 -53.6701 109 -53.9963 110 -54.0647
111 -70.2782 112 -70.6264 113 -70.9169 114 -70.8846 115 -70.7000
116 -70.5768 117 -70.6035 118 -70.7019 119 -71.1997 120 -70.8072
121 -77.2592 122 -75.8443 123 -75.8162 124 -75.9446 125 -76.0006
126 -76.8773 127 -76.1080 128 -76.1981 129 -76.1501 130 -76.1657
131 -77.3147 132 -76.0956 133 -75.9462 134 -75.5389 135 -75.7684
136 -77.1874 137 -75.8646 138 -76.0286 139 -76.0163 140 -75.8925
141 -77.1478 142 -76.6990 143 -76.4548 144 -76.0737 145 -75.9975
146 -37.9578 147 -38.1091 148 -37.6251 149 -37.6383 150 -37.7573
151 -37.7655 152 -37.4780 153 -37.5177 154 -37.7523 155 -37.6493
156 -38.4166 157 -38.2253 158 -37.2949 159 -37.4210 160 -36.9704
161 -37.2919 162 -37.3454 163 -37.4319 164 -37.5864 165 -37.4542
166 -38.2949 167 -38.1311 168 -37.2545 169 -37.7302 170 -37.4228
171 -37.4469 172 -37.6327 173 -37.7310 174 -38.0389 175 -37.8754
176 -38.1824 177 -38.2750 178 -37.2756 179 -37.6844 180 -37.3784
181 -37.2095 182 -37.8840 183 -38.1207 184 -38.1962 185 -37.7552
186 -38.3409 187 -38.3718 188 -37.7164 189 -37.7526 190 -37.6122
191 -37.8265 192 -36.9060 193 -37.0607 194 -37.3496 195 -37.5919
196 -39.8580 197 -36.8328
E-fermi : -0.4099 XC(G=0): -7.3482 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9886 2.00000
2 -22.6472 2.00000
3 -22.6438 2.00000
4 -22.6272 2.00000
5 -22.6220 2.00000
6 -22.5787 2.00000
7 -22.5615 2.00000
8 -22.5372 2.00000
9 -22.4703 2.00000
10 -22.4448 2.00000
11 -22.4044 2.00000
12 -22.3972 2.00000
13 -22.3534 2.00000
14 -22.2930 2.00000
15 -22.2244 2.00000
16 -22.1084 2.00000
17 -22.0911 2.00000
18 -21.9856 2.00000
19 -21.9308 2.00000
20 -21.8918 2.00000
21 -21.8858 2.00000
22 -21.8738 2.00000
23 -21.7992 2.00000
24 -21.7375 2.00000
25 -21.5051 2.00000
26 -20.2698 2.00000
27 -19.9484 2.00000
28 -19.8879 2.00000
29 -19.8731 2.00000
30 -19.7744 2.00000
31 -19.7356 2.00000
32 -19.7332 2.00000
33 -19.6928 2.00000
34 -19.6488 2.00000
35 -19.3861 2.00000
36 -18.1651 2.00000
37 -18.1062 2.00000
38 -17.9776 2.00000
39 -17.9331 2.00000
40 -17.7506 2.00000
41 -17.2837 2.00000
42 -17.1330 2.00000
43 -17.1149 2.00000
44 -16.9801 2.00000
45 -16.9052 2.00000
46 -16.8454 2.00000
47 -16.7650 2.00000
48 -16.6910 2.00000
49 -16.5944 2.00000
50 -16.4096 2.00000
51 -16.0244 2.00000
52 -15.9573 2.00000
53 -15.8611 2.00000
54 -15.7572 2.00000
55 -15.6232 2.00000
56 -15.3670 2.00000
57 -15.2757 2.00000
58 -15.2575 2.00000
59 -15.0712 2.00000
60 -15.0059 2.00000
61 -14.9898 2.00000
62 -14.7848 2.00000
63 -14.7549 2.00000
64 -14.7244 2.00000
65 -14.4243 2.00000
66 -14.3383 2.00000
67 -14.2922 2.00000
68 -14.2141 2.00000
69 -14.1985 2.00000
70 -14.1771 2.00000
71 -14.0850 2.00000
72 -14.0337 2.00000
73 -13.9919 2.00000
74 -13.9694 2.00000
75 -13.9285 2.00000
76 -13.8713 2.00000
77 -13.7176 2.00000
78 -13.6521 2.00000
79 -13.4968 2.00000
80 -13.3926 2.00000
81 -13.0457 2.00000
82 -12.9242 2.00000
83 -12.8822 2.00000
84 -12.7873 2.00000
85 -12.6656 2.00000
86 -12.5643 2.00000
87 -12.5486 2.00000
88 -12.5126 2.00000
89 -12.4517 2.00000
90 -12.2910 2.00000
91 -12.1732 2.00000
92 -12.0004 2.00000
93 -11.9658 2.00000
94 -11.7436 2.00000
95 -11.6992 2.00000
96 -11.6232 2.00000
97 -11.4633 2.00000
98 -11.4522 2.00000
99 -11.3266 2.00000
100 -11.2061 2.00000
101 -11.1686 2.00000
102 -11.0749 2.00000
103 -11.0441 2.00000
104 -10.9913 2.00000
105 -10.9723 2.00000
106 -10.8995 2.00000
107 -10.8347 2.00000
108 -10.6929 2.00000
109 -10.6498 2.00000
110 -10.5745 2.00000
111 -10.5505 2.00000
112 -10.5333 2.00000
113 -10.4244 2.00000
114 -10.3811 2.00000
115 -10.3371 2.00000
116 -10.2722 2.00000
117 -10.2670 2.00000
118 -10.2035 2.00000
119 -10.1891 2.00000
120 -10.1038 2.00000
121 -10.0596 2.00000
122 -10.0097 2.00000
123 -9.9233 2.00000
124 -9.8052 2.00000
125 -9.7153 2.00000
126 -9.5756 2.00000
127 -9.4769 2.00000
128 -9.4196 2.00000
129 -9.3334 2.00000
130 -9.2219 2.00000
131 -9.1742 2.00000
132 -9.1177 2.00000
133 -9.0964 2.00000
134 -9.0439 2.00000
135 -8.9523 2.00000
136 -8.8639 2.00000
137 -8.8198 2.00000
138 -8.8016 2.00000
139 -8.7916 2.00000
140 -8.7099 2.00000
141 -8.6978 2.00000
142 -8.4688 2.00000
143 -8.4027 2.00000
144 -8.3526 2.00000
145 -8.2880 2.00000
146 -8.1431 2.00000
147 -8.1082 2.00000
148 -8.0829 2.00000
149 -8.0105 2.00000
150 -7.9028 2.00000
151 -7.8609 2.00000
152 -7.8419 2.00000
153 -7.7954 2.00000
154 -7.7834 2.00000
155 -7.7082 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 -3789.10936 156.50272 -2979.83939 -192.02394 2258.63439 1120.08307
Hartree 6029.04691 9695.55690 6522.14050 -315.29394 1153.20681 211.49064
E(xc) -2772.36713 -2774.01843 -2771.97385 0.98928 5.78624 4.87698
Local -10872.27568-18571.96796-12231.39762 534.06424 -3340.91292 -1252.40668
n-local -1259.66949 -1258.46227 -1257.68058 -8.20494 0.05923 -5.12964
augment 137.09621 139.39381 140.82884 -0.35586 2.28759 0.25673
Kinetic 11610.35482 11699.61442 11662.10190 -16.83970 -80.50373 -75.14875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.1093274 -17.5664188 -20.0058212 2.3351340 -1.4424025 4.0223475
in kB -13.7671686 -11.4565398 -13.0474794 1.5229374 -0.9407121 2.6233113
external PRESSURE = -12.7570626 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.483E+02 -.338E+02 0.472E+02 -.521E+02 0.366E+02 -.505E+02 0.383E+01 -.284E+01 0.332E+01 0.463E-04 -.409E-03 -.487E-05
-.174E+01 0.148E+02 -.592E+02 0.127E+01 -.146E+02 0.649E+02 0.461E+00 -.221E+00 -.569E+01 -.376E-04 -.733E-04 0.484E-04
-.374E+02 0.290E+02 -.383E+02 0.414E+02 -.316E+02 0.415E+02 -.397E+01 0.268E+01 -.319E+01 -.685E-04 -.126E-03 0.971E-04
-.401E+02 -.253E+02 -.929E+01 0.448E+02 0.289E+02 0.937E+01 -.473E+01 -.359E+01 -.752E-01 0.401E-03 0.171E-03 0.523E-04
0.555E+02 0.321E+02 0.178E+02 -.604E+02 -.355E+02 -.179E+02 0.486E+01 0.338E+01 0.796E-01 0.257E-03 -.206E-03 -.173E-04
0.416E+02 0.311E+02 0.382E+02 -.449E+02 -.355E+02 -.406E+02 0.325E+01 0.445E+01 0.240E+01 0.403E-04 0.209E-03 0.130E-03
0.479E+02 0.296E+02 0.111E+02 -.538E+02 -.297E+02 -.119E+02 0.588E+01 0.328E-01 0.839E+00 -.416E-04 0.858E-04 0.229E-04
-.457E+02 -.330E+02 -.479E+02 0.485E+02 0.372E+02 0.507E+02 -.284E+01 -.424E+01 -.279E+01 0.229E-03 0.306E-03 0.113E-03
-.680E+02 -.674E+01 -.525E+02 0.737E+02 0.606E+01 0.541E+02 -.575E+01 0.679E+00 -.156E+01 0.250E-03 0.242E-03 0.575E-04
0.667E+01 -.261E+02 -.577E+02 -.838E+01 0.277E+02 0.629E+02 0.171E+01 -.166E+01 -.517E+01 -.122E-03 0.223E-04 0.210E-03
0.732E+02 0.116E+02 -.495E-01 -.789E+02 -.124E+02 0.119E+01 0.572E+01 0.794E+00 -.114E+01 -.285E-03 -.106E-03 0.200E-03
-.339E+02 -.270E+02 0.652E+02 0.354E+02 0.295E+02 -.704E+02 -.153E+01 -.250E+01 0.514E+01 0.700E-04 -.207E-03 0.208E-04
-.413E+02 -.189E+02 0.140E+02 0.470E+02 0.200E+02 -.150E+02 -.577E+01 -.111E+01 0.986E+00 -.179E-03 -.205E-03 0.160E-03
-.406E+02 0.218E+02 0.636E+02 0.429E+02 -.232E+02 -.688E+02 -.231E+01 0.136E+01 0.525E+01 -.438E-04 -.368E-04 -.131E-03
0.241E+02 -.179E+02 -.568E+02 -.265E+02 0.193E+02 0.621E+02 0.241E+01 -.137E+01 -.522E+01 0.113E-04 0.106E-03 -.142E-04
0.229E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.581E+02 0.794E-01 0.503E+01 0.302E+01 0.251E-03 0.447E-03 0.111E-03
0.380E+02 0.213E+02 0.616E+02 -.415E+02 -.220E+02 -.662E+02 0.351E+01 0.626E+00 0.463E+01 0.292E-03 0.640E-03 0.116E-03
-.584E+00 -.467E+02 -.370E+02 0.506E+00 0.517E+02 0.399E+02 0.713E-01 -.506E+01 -.295E+01 -.207E-03 -.214E-03 -.362E-03
-.275E+02 -.339E+02 -.468E+02 0.308E+02 0.344E+02 0.516E+02 -.334E+01 -.483E+00 -.478E+01 -.196E-03 -.958E-04 -.202E-03
0.378E+02 -.164E+02 -.447E+02 -.399E+02 0.178E+02 0.501E+02 0.208E+01 -.138E+01 -.535E+01 0.146E-03 -.899E-05 -.253E-03
0.441E+02 -.301E+02 -.179E+02 -.489E+02 0.332E+02 0.184E+02 0.481E+01 -.313E+01 -.444E+00 0.209E-04 -.653E-04 -.216E-03
-.142E+02 0.258E+02 0.248E+02 0.164E+02 -.273E+02 -.299E+02 -.221E+01 0.149E+01 0.508E+01 0.204E-03 0.780E-04 0.107E-03
-.397E+02 0.359E+02 0.208E+02 0.447E+02 -.389E+02 -.213E+02 -.494E+01 0.293E+01 0.490E+00 -.209E-03 0.313E-03 0.990E-04
0.556E+02 0.279E+01 0.315E+02 -.612E+02 -.464E+01 -.359E+02 0.557E+01 0.185E+01 0.433E+01 -.524E-03 -.204E-03 -.275E-03
0.986E+01 -.185E+02 0.175E+02 -.128E+02 0.203E+02 -.223E+02 0.291E+01 -.184E+01 0.485E+01 0.758E-04 -.276E-04 -.352E-04
-----------------------------------------------------------------------------------------------
0.894E+01 0.404E+01 0.604E+02 -.567E-12 0.430E-12 0.458E-12 -.897E+01 -.404E+01 -.603E+02 -.986E-02 -.435E-02 -.492E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60862 6.02161 11.86863 0.001734 -0.028789 0.012352
0.30093 6.72356 12.47002 0.004407 -0.010804 0.008458
0.38479 7.99867 11.89247 0.004873 0.000382 0.001367
12.77449 8.11213 10.86192 0.013000 0.018417 -0.007187
1.30772 8.94315 12.32740 -0.007032 0.009397 -0.011325
2.12108 8.52918 13.37577 0.000825 0.003768 0.004746
2.04899 7.24636 0.46699 -0.010180 -0.002118 -0.002441
1.14322 6.29162 0.01911 0.004330 -0.009222 0.009896
2.89811 7.21994 1.68603 -0.003810 -0.021023 0.017035
3.01280 9.36192 0.74712 0.005175 0.021114 -0.006393
3.65741 9.11850 3.11513 0.014806 0.034357 0.051944
4.59215 10.14325 3.25304 -0.003508 0.002532 -0.002519
4.68011 10.86157 4.44699 -0.042538 -0.027275 0.032766
3.82618 10.53424 5.49951 0.009661 -0.006708 -0.035842
2.89857 9.49100 5.37187 0.029910 0.020511 -0.022946
2.81487 8.78441 4.18496 -0.000320 0.016099 0.012076
4.46996 12.34441 7.01699 0.000347 -0.022857 -0.003151
5.85802 12.44802 7.05498 0.017506 0.000857 -0.002292
6.43671 0.04035 7.63125 -0.000103 -0.000911 0.005037
5.62610 1.04899 8.15556 0.008904 0.003633 0.004919
4.23366 0.95135 8.07434 0.001375 0.011360 0.010989
3.66240 13.36643 7.50330 -0.033462 0.001619 -0.003048
7.18158 2.08079 9.85205 -0.010023 -0.006197 -0.006785
7.29953 3.45324 10.41814 -0.003177 -0.026604 -0.009468
6.34008 4.26413 9.80423 -0.000733 0.013044 0.003412
5.65334 3.46257 8.76848 0.000705 -0.011021 -0.004351
6.13748 5.59716 10.15052 -0.002162 -0.026179 -0.015937
7.01404 6.08323 11.11191 0.012221 0.028010 0.013663
7.99308 5.27992 11.70199 -0.005972 -0.009298 -0.006585
8.15999 3.93311 11.39951 0.006470 0.015932 0.013327
8.84564 6.13770 12.55286 0.015120 0.004465 0.016367
7.20713 7.47867 11.58965 0.005564 0.011226 0.015554
9.26574 8.59784 12.54311 0.011656 -0.002037 0.002942
10.26701 8.54243 0.04958 -0.009658 0.008321 -0.004337
11.25202 9.52087 0.08432 0.002248 -0.002002 0.005850
11.22142 10.57758 12.64848 -0.011429 -0.005181 -0.009683
10.18668 10.67912 11.71812 0.008748 -0.004030 0.002075
9.21207 9.68799 11.65942 -0.013404 -0.006059 -0.005892
12.57801 12.02430 0.42583 0.006139 0.008963 -0.001448
0.44755 12.15859 0.79946 -0.000776 -0.000028 0.010318
0.76728 12.56184 2.10206 0.004253 -0.003421 0.002700
13.20827 12.86355 2.99478 0.000611 0.001221 -0.002671
11.87432 12.83938 2.56508 -0.015303 0.002232 0.009658
11.55407 12.40686 1.29457 -0.001240 -0.002820 -0.004232
12.55755 12.38324 5.29032 -0.004006 -0.010742 -0.003187
12.61037 13.10021 6.56982 -0.002231 -0.000767 -0.002169
0.19188 0.48439 6.50198 -0.008746 -0.005154 -0.007759
0.67458 0.53420 5.07747 0.016007 0.012033 -0.009055
0.61013 1.17808 7.63444 0.015231 0.006854 -0.003448
13.31332 0.97231 8.78433 -0.010832 0.013658 0.007219
12.15143 0.20570 8.76387 0.006264 -0.015502 -0.015466
11.78787 12.95833 7.67604 0.005167 0.009622 0.005568
11.46087 0.30807 10.06196 -0.003663 0.000731 -0.003928
0.04640 1.49985 10.19664 0.016010 -0.034090 0.005180
11.92368 1.48296 12.21570 -0.005059 -0.002529 0.008701
10.57345 1.49547 12.61428 -0.006314 -0.004062 -0.008491
10.20729 1.94203 0.41244 0.002910 0.002999 0.001143
11.17785 2.40967 1.30022 0.003870 -0.002376 -0.003051
12.52369 2.37530 0.92643 -0.004240 -0.001750 -0.007864
12.89717 1.90412 13.14102 0.007917 -0.000544 -0.000744
9.78194 3.40633 3.06083 -0.003046 -0.001608 0.005023
8.83386 4.05455 2.26157 -0.000060 0.001648 -0.009624
7.77040 4.74062 2.85581 -0.009794 -0.000776 0.000891
7.64186 4.78277 4.24293 -0.009305 0.008609 -0.002760
8.58541 4.11694 5.03862 -0.009335 -0.000805 0.008481
9.64317 3.42842 4.45724 -0.002614 0.003815 -0.007723
5.40758 5.41160 5.41424 0.020127 0.034515 0.005448
5.13334 6.55498 6.36130 0.001469 -0.016522 -0.018966
6.24290 7.40878 6.34751 0.000200 0.009048 0.004150
7.18647 6.91717 5.31927 -0.029669 -0.013534 0.010542
6.38816 8.49357 7.20998 0.014358 -0.015299 -0.027523
5.31805 8.70602 8.06690 -0.005607 0.008031 0.016562
4.16385 7.92119 8.03120 -0.004587 -0.009854 -0.007191
4.03976 6.81233 7.18980 -0.002124 0.007143 0.006620
3.16208 8.55074 8.93972 -0.007566 0.001140 0.003149
5.12109 9.80935 9.03806 -0.017581 -0.000285 0.007439
3.05697 10.84485 10.00740 -0.010380 -0.007409 -0.004685
1.69224 11.00144 9.73971 0.002751 0.003529 0.000807
1.02621 12.17435 10.08814 -0.008452 0.006734 -0.001345
1.73095 13.25590 10.62554 0.011171 0.008603 0.007406
3.06084 13.05431 11.01365 -0.013102 0.004005 -0.002998
3.71528 11.85497 10.73031 0.011942 -0.002061 0.002876
1.49216 3.65338 10.04618 0.003087 -0.008876 -0.012877
0.09232 3.07489 10.19772 -0.007735 0.019354 0.003036
12.56553 3.60836 9.21169 -0.005287 0.005568 -0.007063
12.96237 4.33200 8.13801 -0.004155 0.009175 -0.010143
0.90182 4.55301 7.85953 -0.018877 -0.004019 -0.002109
1.85803 4.20244 8.74911 -0.000046 -0.001377 0.008565
11.07877 5.91117 7.93175 0.008911 -0.010145 -0.002489
10.87082 7.03869 7.01657 -0.000338 0.002346 0.004500
11.51394 6.75437 5.80326 0.015356 -0.024047 0.004471
12.30033 5.50741 5.98926 -0.004520 -0.005482 0.005200
11.38794 7.58099 4.68865 -0.001909 0.000316 0.019148
10.63122 8.72857 4.90553 0.002343 -0.001317 -0.015118
10.10879 9.05912 6.15767 0.000868 0.008172 0.009559
10.18680 8.22138 7.25812 0.004002 -0.017038 0.007688
9.33408 10.30918 6.03564 -0.010113 0.014583 -0.009035
10.10033 9.71586 3.92820 -0.008090 0.010076 0.009746
8.61767 11.74756 4.15269 -0.008171 -0.019078 -0.011352
7.82322 11.63860 3.00654 -0.000750 0.011871 0.007413
7.03293 12.71290 2.59513 -0.015498 -0.016053 -0.033278
7.03787 0.36272 3.34027 0.005877 0.009263 0.010619
7.87848 0.48551 4.45260 0.001448 0.012659 0.002429
8.66714 12.95964 4.85360 0.010957 -0.008009 0.014052
5.58784 1.72702 1.94644 0.007847 0.005144 -0.013626
4.40352 2.46235 2.05535 0.010664 -0.005216 -0.012094
3.76029 2.87902 0.89236 0.011365 -0.007072 0.008502
4.27865 2.55772 13.10503 0.015484 -0.006395 0.013431
5.46032 1.82174 13.02014 0.010321 -0.009677 0.004418
6.13449 1.41271 0.69963 -0.018040 0.004896 0.019622
12.06457 6.91501 10.95605 0.006478 0.001964 0.003848
3.39339 8.53989 1.84338 -0.005689 -0.012976 -0.019401
6.18573 2.16187 8.84266 -0.008923 -0.005271 -0.002635
8.41033 7.47456 12.34225 0.001752 0.001965 0.006186
13.38867 13.08024 4.39331 -0.003949 -0.006505 -0.011070
12.28382 1.06045 10.90094 -0.017725 0.004757 0.002298
6.71926 5.66282 4.90384 0.015068 -0.002855 -0.007444
3.76261 9.72057 9.47187 -0.010327 0.007352 0.006702
12.04705 5.07566 7.33767 -0.004239 -0.008686 0.004031
9.30969 10.62619 4.67296 0.000191 0.007836 0.004194
3.78832 11.16935 6.71615 0.006141 0.014664 0.018539
12.18981 4.89580 12.10793 0.008420 0.014425 0.004695
12.52912 9.01751 10.07687 0.002395 -0.012398 0.012727
3.10042 6.29140 2.45379 -0.007094 0.003282 -0.004916
3.31893 10.53525 0.60433 -0.002800 -0.002096 0.001064
12.25043 11.52268 12.64340 0.005892 0.005467 -0.001973
7.76672 1.06848 10.19645 -0.002948 -0.005232 0.000748
4.79795 3.83577 7.97717 0.006370 0.004475 0.002807
9.76095 5.77971 13.27708 -0.005790 -0.002485 -0.011584
6.49119 8.44588 11.37741 0.013313 0.008481 -0.011405
10.92811 2.78776 2.61222 -0.005698 0.002248 -0.009448
11.95016 11.34806 5.05093 -0.000840 0.006809 -0.001836
1.50438 1.26944 4.57379 -0.013107 -0.013311 0.010565
10.35686 13.37418 10.31905 -0.004573 -0.003436 -0.003755
2.25658 3.71899 11.01509 0.018273 0.000811 0.001139
1.23545 1.01100 10.82855 -0.012208 0.012312 -0.000765
4.70640 4.46529 5.12476 -0.021834 -0.030324 -0.006681
8.18016 7.47601 4.87641 0.016317 0.004301 -0.004355
2.02377 8.15167 9.15696 -0.001864 -0.011502 -0.008971
5.93539 10.64717 9.37857 0.000521 0.012677 -0.003368
6.21096 1.43607 3.14783 0.007948 0.001945 -0.000789
10.52419 5.70390 9.00985 0.003482 -0.007662 0.004779
13.04583 4.94235 5.20888 0.003718 -0.005078 0.001789
8.77974 10.92639 6.94185 -0.003307 0.001516 -0.001538
10.24428 9.73840 2.72087 0.002307 -0.004955 -0.006619
1.34751 9.95063 11.91809 0.004967 -0.008442 0.005084
1.05062 5.30437 0.47355 -0.000019 0.012652 -0.003255
5.22710 10.40959 2.41133 0.010404 0.005758 -0.013121
5.39017 11.68080 4.53814 0.012888 0.012357 -0.001998
2.22251 9.27378 6.19893 -0.005000 0.007987 0.011070
2.07583 7.99091 4.07616 -0.005538 0.004946 -0.001423
6.50609 11.64402 6.71197 -0.013502 0.005549 0.000912
7.51999 0.09623 7.72159 0.012197 0.003833 0.008555
3.60476 1.73145 8.49732 0.012467 0.000687 0.006016
2.58424 13.22402 7.49664 0.017183 0.000187 -0.007670
5.37487 6.21400 9.67767 0.006688 0.007079 -0.004228
8.93652 3.32637 11.86555 -0.002192 -0.006524 -0.003080
10.29234 7.73213 0.77040 -0.005920 0.003621 -0.008221
12.02501 9.47771 0.85021 -0.000166 0.002115 -0.002135
10.13907 11.52929 11.04042 0.015155 0.003083 -0.004208
8.40982 9.77341 10.92733 0.010462 0.007715 -0.012269
1.24571 11.89760 0.10467 -0.002656 -0.005266 -0.006151
1.81007 12.59797 2.41952 -0.004268 -0.005611 -0.002773
11.07726 13.13549 3.24705 0.006614 -0.002768 -0.005773
10.51442 12.33893 0.97758 -0.001000 -0.001400 -0.000405
1.47351 1.84194 7.60186 -0.012448 -0.009388 0.002782
10.92810 12.28719 7.71095 -0.007835 -0.006075 -0.008687
9.80589 1.12092 11.93920 0.006370 0.001650 -0.003649
9.15923 1.90161 0.70825 0.000143 0.002747 -0.005806
13.28290 2.69352 1.64278 -0.003688 0.001556 0.000915
0.48482 1.86520 12.88662 0.000699 0.000057 0.002241
8.96106 4.09035 1.18272 -0.000403 0.003528 0.002611
7.05489 5.27754 2.23088 0.000232 -0.001900 0.007276
8.49712 4.16281 6.12652 -0.000706 0.000060 0.001270
10.39076 2.92145 5.06938 0.001794 0.002253 -0.004634
7.26259 9.14415 7.21533 -0.008898 0.002020 0.004217
3.14444 6.19455 7.17615 -0.001283 -0.003904 -0.004406
1.11290 10.20009 9.28838 0.001032 -0.003209 -0.008945
13.42755 12.19778 9.92670 -0.000485 0.005197 0.000519
3.59496 0.31476 11.52996 -0.015500 0.004552 -0.007788
4.75457 11.73396 11.02387 -0.001175 0.003085 -0.004233
13.23075 3.37463 11.20747 0.005908 0.010341 -0.002111
11.50851 3.44332 9.41857 0.009794 0.004102 -0.004337
1.17457 5.03441 6.92018 0.001375 0.002047 -0.006576
2.91048 4.41767 8.57019 0.009825 -0.006796 -0.008474
11.81924 7.33129 3.71875 0.001409 -0.000956 -0.000643
9.73545 8.46449 8.22038 0.000561 0.004773 0.001080
7.79710 10.70148 2.45087 0.004503 -0.002633 0.009650
6.37880 12.59836 1.73130 0.008802 0.005425 0.014905
7.87095 1.42243 5.00662 -0.006279 -0.004240 -0.009160
9.29715 13.05232 5.73586 0.002717 0.003291 0.007161
4.01863 2.71291 3.04445 0.004878 0.001547 0.020410
2.84592 3.46850 0.97253 -0.010346 0.004255 0.011582
5.87760 1.54804 12.05083 -0.008588 -0.007366 -0.000509
7.06995 0.86104 0.61853 0.002960 -0.007774 -0.003625
11.28232 6.66175 10.34417 -0.006674 -0.012771 -0.001637
3.75870 2.88509 12.20709 -0.010972 0.004911 -0.005242
-----------------------------------------------------------------------------------
total drift: -0.034475 -0.012487 0.033225
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6322409943 eV
energy without entropy= -1428.6822197475 energy(sigma->0) = -1428.64890058
d Force = 0.2892352E-03[-0.584E-04, 0.637E-03] d Energy = 0.3046808E-03-0.154E-04
d Force =-0.2684015E+01[-0.269E+01,-0.268E+01] d Ewald =-0.2684014E+01-0.821E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3655360E-03 (-0.5961432E-02)
number of electron 692.0000090 magnetization
augmentation part 29.5037402 magnetization
free energy = -0.142863260782E+04 energy without entropy= -0.142868254821E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1077315E-03 (-0.1318283E-03)
number of electron 692.0000090 magnetization
augmentation part 29.5038970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
0.9271
free energy = -0.142863271555E+04 energy without entropy= -0.142868261767E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.7571318E-05 (-0.3358326E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5038970 magnetization
free energy = -0.142863270798E+04 energy without entropy= -0.142868261481E+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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E-fermi : -0.4099 XC(G=0): -7.3481 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 -18.575
total augmentation occupancy for first ion, spin component: 1
9.118 -4.353 -0.452 -0.035 -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 -3788.18065 157.60840 -2980.10184 -192.10071 2258.59632 1121.00620
Hartree 6030.02172 9696.44585 6521.99489 -315.17380 1153.17878 212.00803
E(xc) -2772.38966 -2774.03846 -2771.99545 0.98829 5.78629 4.87876
Local -10874.16712-18573.89528-12230.99685 533.98804 -3340.84533 -1253.79031
n-local -1259.71311 -1258.49235 -1257.71331 -8.20545 0.06502 -5.13258
augment 137.09346 139.38918 140.82815 -0.35593 2.28736 0.25487
Kinetic 11610.58689 11699.66151 11662.32272 -16.80271 -80.53038 -75.16439
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9340689 -17.5067679 -19.8473076 2.3377371 -1.4619379 4.0605827
in kB -13.6528678 -11.4176364 -12.9440993 1.5246351 -0.9534527 2.6482476
external PRESSURE = -12.6715345 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.497E+02 -.120E+02 -.773E+02 0.532E+02 0.131E+02 0.796E+02 -.354E+01 -.115E+01 -.227E+01 -.136E-02 0.881E-03 0.165E-03
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-----------------------------------------------------------------------------------------------
0.900E+01 0.396E+01 0.603E+02 0.105E-12 0.579E-12 0.114E-12 -.904E+01 -.398E+01 -.603E+02 0.374E-02 0.978E-02 0.856E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60889 6.02110 11.86891 0.004476 -0.012932 0.007272
0.30113 6.72337 12.47017 0.002832 -0.012180 0.008236
0.38497 7.99846 11.89268 0.001714 0.000311 -0.003459
12.77485 8.11213 10.86217 0.005673 0.006381 -0.007209
1.30764 8.94294 12.32738 0.000577 0.008943 -0.003766
2.12097 8.52921 13.37587 0.004532 0.007460 0.007314
2.04885 7.24651 0.46715 -0.005290 -0.000128 0.003723
1.14332 6.29178 0.01928 0.002357 -0.011130 0.009253
2.89791 7.21997 1.68639 -0.007018 -0.010287 0.008331
3.01282 9.36222 0.74723 0.000002 0.011892 -0.007796
3.65728 9.11887 3.11540 0.016623 0.034154 0.042097
4.59212 10.14353 3.25316 -0.003796 0.000801 -0.004165
4.68015 10.86178 4.44711 -0.034831 -0.022146 0.026389
3.82641 10.53465 5.49953 0.005974 -0.006715 -0.028556
2.89877 9.49160 5.37200 0.027481 0.021934 -0.020727
2.81487 8.78505 4.18520 -0.002122 0.013525 0.012395
4.47014 12.34464 7.01705 -0.002903 -0.016274 -0.001239
5.85812 12.44836 7.05513 0.020283 -0.001804 -0.002262
6.43674 0.04059 7.63163 0.005060 -0.003831 0.004289
5.62621 1.04906 8.15595 0.006447 0.002634 0.003944
4.23390 0.95149 8.07457 -0.005628 0.006557 0.008453
3.66243 13.36669 7.50328 -0.022914 0.002393 -0.002262
7.18161 2.08051 9.85235 -0.012114 -0.007385 -0.009468
7.29958 3.45290 10.41815 0.001639 -0.014669 -0.000713
6.34038 4.26409 9.80430 -0.002104 0.005438 -0.001047
5.65347 3.46251 8.76865 0.001806 -0.010605 -0.002419
6.13780 5.59698 10.15030 0.000770 -0.012636 -0.011606
7.01427 6.08359 11.11169 0.006976 0.015843 0.006317
7.99307 5.27999 11.70172 -0.003483 -0.001778 -0.002593
8.15997 3.93331 11.39949 0.004589 0.002520 0.007058
8.84567 6.13759 12.55266 0.011580 0.007911 0.013450
7.20729 7.47891 11.58929 0.010913 0.011291 0.016708
9.26576 8.59780 12.54297 0.006846 -0.000744 -0.003640
10.26680 8.54248 0.04933 -0.004291 0.008177 -0.000218
11.25184 9.52081 0.08432 0.001948 0.003111 0.000802
11.22139 10.57754 12.64844 -0.007867 -0.006259 -0.006434
10.18685 10.67890 11.71798 0.007507 -0.002140 -0.002135
9.21223 9.68778 11.65907 -0.008255 -0.005579 -0.002934
12.57799 12.02427 0.42588 0.002626 0.006615 -0.004115
0.44748 12.15838 0.79946 0.001740 -0.000898 0.009324
0.76718 12.56170 2.10201 0.005837 -0.004207 0.003253
13.20822 12.86341 2.99475 -0.000571 0.001358 -0.004934
11.87426 12.83935 2.56500 -0.013415 0.000701 0.007435
11.55394 12.40675 1.29449 0.001377 -0.000849 0.000022
12.55736 12.38320 5.29013 -0.002251 -0.008860 -0.000898
12.61017 13.10027 6.56963 -0.001242 -0.000144 -0.001781
0.19168 0.48435 6.50190 -0.004693 -0.003201 -0.010896
0.67469 0.53411 5.07731 0.005131 0.004243 0.000364
0.61006 1.17802 7.63433 0.006826 0.003502 -0.001288
13.31312 0.97251 8.78423 -0.008089 0.007289 0.005618
12.15153 0.20550 8.76379 0.005084 -0.009247 -0.011072
11.78790 12.95839 7.67598 -0.000117 0.003671 0.001259
11.46094 0.30795 10.06186 -0.008199 -0.002587 -0.002684
0.04653 1.49945 10.19662 0.004273 -0.014369 0.002878
11.92370 1.48289 12.21570 -0.007009 -0.003203 0.008182
10.57344 1.49541 12.61415 -0.006323 -0.002847 -0.007218
10.20719 1.94209 0.41224 0.005374 0.003333 0.000750
11.17776 2.40976 1.29996 -0.000818 -0.000731 0.001224
12.52358 2.37532 0.92636 -0.003902 -0.001684 -0.007557
12.89718 1.90406 13.14107 0.005397 -0.001294 -0.003806
9.78168 3.40642 3.06076 -0.001058 -0.001294 -0.000730
8.83365 4.05469 2.26147 -0.001696 0.001426 -0.004200
7.77021 4.74069 2.85593 -0.010548 -0.000562 -0.001548
7.64152 4.78284 4.24297 -0.004329 0.006838 -0.000673
8.58523 4.11704 5.03863 -0.010010 -0.000658 0.006819
9.64300 3.42860 4.45710 -0.003875 0.003056 -0.004008
5.40743 5.41168 5.41423 0.005984 0.014485 -0.001132
5.13316 6.55497 6.36121 -0.000702 -0.014934 -0.016297
6.24273 7.40877 6.34752 -0.002453 0.004795 0.001093
7.18613 6.91717 5.31948 -0.013064 -0.007891 0.002288
6.38802 8.49340 7.20978 0.009818 -0.002904 -0.014448
5.31789 8.70617 8.06691 -0.000530 0.005720 0.010477
4.16385 7.92125 8.03102 -0.008740 -0.002265 0.001425
4.03967 6.81249 7.18980 -0.000027 0.000568 -0.000120
3.16193 8.55070 8.93959 -0.002935 0.002880 0.000542
5.12081 9.80964 9.03803 -0.012368 0.001121 0.006180
3.05673 10.84487 10.00715 -0.004782 -0.005143 -0.001350
1.69223 11.00141 9.73949 -0.009119 0.009204 -0.000425
1.02612 12.17431 10.08789 -0.008694 0.014896 0.001035
1.73084 13.25610 10.62539 0.005601 -0.001279 0.003109
3.06058 13.05431 11.01346 -0.007286 0.005188 -0.002073
3.71507 11.85489 10.73008 0.006439 0.002184 0.002210
1.49216 3.65294 10.04594 0.013517 0.000873 -0.013686
0.09227 3.07526 10.19755 -0.006007 0.004018 0.006004
12.56556 3.60837 9.21160 -0.005825 0.009485 -0.010640
12.96225 4.33207 8.13789 -0.000822 0.007697 -0.010704
0.90169 4.55308 7.85930 -0.015752 -0.006319 0.001890
1.85801 4.20229 8.74881 -0.000342 -0.003209 0.006896
11.07886 5.91117 7.93179 0.008637 -0.011145 -0.001062
10.87098 7.03864 7.01674 -0.000740 0.004574 0.002357
11.51405 6.75427 5.80339 0.012110 -0.018279 0.004486
12.30025 5.50736 5.98930 -0.000561 -0.009042 0.002723
11.38784 7.58110 4.68899 0.002011 -0.003587 0.012352
10.63113 8.72867 4.90573 0.000872 0.001851 -0.014243
10.10869 9.05933 6.15780 0.003464 0.000660 0.014074
10.18699 8.22131 7.25815 -0.002407 -0.008764 0.013365
9.33377 10.30924 6.03590 -0.005968 0.011492 -0.015334
10.10024 9.71594 3.92837 -0.006709 0.008420 0.004320
8.61748 11.74728 4.15274 -0.002873 -0.011319 0.002144
7.82327 11.63852 3.00686 -0.006868 0.010104 -0.002439
7.03312 12.71281 2.59516 -0.013239 -0.012371 -0.027249
7.03814 0.36267 3.34027 0.004776 0.003134 0.005400
7.87863 0.48528 4.45251 0.007626 0.012047 0.011067
8.66715 12.95930 4.85374 0.007597 -0.004414 0.010499
5.58815 1.72684 1.94645 0.006548 0.005750 -0.011075
4.40392 2.46221 2.05566 0.011850 -0.006302 -0.010955
3.76060 2.87889 0.89280 0.007954 -0.004793 0.006325
4.27873 2.55749 13.10540 0.013805 -0.004908 0.009220
5.46040 1.82142 13.02035 0.001457 -0.005795 0.002945
6.13455 1.41242 0.69964 -0.016128 0.003456 0.022368
12.06489 6.91474 10.95639 0.004840 0.001611 0.001361
3.39319 8.54006 1.84351 -0.003261 -0.008912 -0.010707
6.18568 2.16174 8.84306 -0.007642 -0.003118 -0.000751
8.41029 7.47460 12.34219 0.002908 -0.000233 0.006846
13.38864 13.08009 4.39322 -0.003267 -0.005579 -0.011296
12.28361 1.06040 10.90090 -0.010366 0.005064 0.000987
6.71907 5.66291 4.90391 0.009741 -0.005238 -0.007389
3.76235 9.72079 9.47180 -0.008550 -0.001342 0.002290
12.04690 5.07557 7.33755 -0.004088 -0.010112 0.005834
9.30948 10.62623 4.67323 0.003260 0.000037 -0.002295
3.78859 11.16968 6.71625 0.006035 0.012111 0.016601
12.19008 4.89544 12.10809 0.007264 0.006114 0.007134
12.52925 9.01735 10.07707 0.003239 -0.008811 0.011149
3.10019 6.29158 2.45412 -0.006640 -0.001811 0.001384
3.31898 10.53548 0.60438 -0.002214 -0.000667 0.001214
12.25048 11.52271 12.64341 0.002461 0.002241 -0.001863
7.76665 1.06807 10.19659 -0.004142 -0.003161 0.001942
4.79815 3.83578 7.97732 0.004856 0.004719 0.000639
9.76095 5.77938 13.27668 -0.000901 -0.002867 -0.008016
6.49182 8.44634 11.37663 0.012917 0.009033 -0.014116
10.92791 2.78788 2.61204 -0.005211 0.002156 -0.009040
11.95002 11.34801 5.05080 -0.002069 0.006062 -0.002461
1.50445 1.26920 4.57383 -0.003927 -0.006850 0.004419
10.35692 13.37389 10.31882 -0.003316 -0.003015 -0.003863
2.25712 3.71847 11.01464 0.011964 -0.004138 -0.005109
1.23508 1.01120 10.82835 -0.002865 0.003739 0.002370
4.70609 4.46504 5.12470 -0.006068 -0.008261 -0.000127
8.18011 7.47601 4.87672 0.006658 -0.000615 0.000634
2.02372 8.15142 9.15656 -0.005171 -0.010815 -0.007490
5.93512 10.64762 9.37843 -0.004369 0.008964 -0.005827
6.21140 1.43599 3.14774 0.008184 0.004369 0.000589
10.52448 5.70386 9.00994 0.002722 -0.007158 0.006438
13.04586 4.94222 5.20901 0.001756 -0.003523 0.002250
8.77943 10.92659 6.94183 -0.006680 0.003090 0.003950
10.24438 9.73836 2.72094 0.000340 -0.003431 0.001812
1.34774 9.95028 11.91829 0.003365 -0.002763 0.001082
1.05072 5.30470 0.47370 -0.000014 0.007637 -0.000526
5.22708 10.40954 2.41136 0.010837 0.006918 -0.012619
5.39037 11.68088 4.53810 0.013066 0.012917 -0.001450
2.22288 9.27468 6.19918 -0.007127 0.006664 0.012647
2.07597 7.99159 4.07655 -0.009355 0.001959 -0.001741
6.50610 11.64425 6.71206 -0.013485 0.007177 0.001732
7.52000 0.09671 7.72233 0.011516 0.002169 0.007435
3.60523 1.73160 8.49765 0.009689 0.002559 0.007009
2.58444 13.22410 7.49637 0.012733 0.001050 -0.006967
5.37536 6.21408 9.67747 0.006251 0.004642 -0.005551
8.93627 3.32615 11.86543 -0.001738 -0.003068 -0.001599
10.29210 7.73214 0.76990 -0.005758 0.000110 -0.004159
12.02474 9.47781 0.85013 0.002170 0.000602 0.001475
10.13945 11.52913 11.04031 0.014561 0.002239 -0.004554
8.41031 9.77308 10.92684 0.007073 0.008348 -0.015152
1.24560 11.89720 0.10458 -0.004268 -0.004321 -0.004246
1.80998 12.59780 2.41944 -0.003986 -0.005774 -0.002317
11.07733 13.13554 3.24695 0.004296 -0.002186 -0.004125
10.51433 12.33883 0.97753 -0.001836 -0.001459 -0.000966
1.47327 1.84173 7.60185 -0.006260 -0.005086 0.001836
10.92809 12.28717 7.71064 -0.006463 -0.004648 -0.007107
9.80591 1.12098 11.93902 0.006145 0.000904 -0.004321
9.15919 1.90172 0.70806 -0.001428 0.002808 -0.005656
13.28267 2.69351 1.64279 -0.002681 0.002106 0.001711
0.48477 1.86521 12.88667 0.002802 -0.000190 0.002162
8.96081 4.09051 1.18269 -0.000435 0.003847 0.000673
7.05475 5.27774 2.23120 -0.001377 -0.000893 0.005017
8.49701 4.16291 6.12653 -0.000512 -0.000063 0.001359
10.39067 2.92160 5.06913 0.001504 0.002576 -0.004289
7.26220 9.14429 7.21548 -0.006977 0.000657 0.001960
3.14452 6.19460 7.17609 -0.003934 -0.004183 -0.003481
1.11278 10.20023 9.28817 0.000349 -0.005539 -0.010041
13.42737 12.19818 9.92652 0.003009 0.002334 0.000256
3.59465 0.31490 11.52960 -0.014277 0.003958 -0.007106
4.75432 11.73368 11.02335 0.001944 0.004139 -0.002280
13.23087 3.37490 11.20730 0.004814 0.009851 -0.000369
11.50854 3.44343 9.41831 0.008319 0.002874 -0.002732
1.17446 5.03440 6.91996 0.001475 0.002923 -0.007451
2.91061 4.41723 8.56969 0.005748 -0.007434 -0.007496
11.81908 7.33131 3.71897 0.000135 0.000326 0.001882
9.73532 8.46465 8.22042 0.004058 0.001850 -0.003369
7.79731 10.70143 2.45140 0.003103 -0.005889 0.006827
6.37897 12.59845 1.73152 0.006780 0.003593 0.010909
7.87114 1.42221 5.00655 -0.005969 -0.004372 -0.009111
9.29725 13.05184 5.73595 0.001921 0.003988 0.007145
4.01922 2.71273 3.04485 0.005127 0.001738 0.020379
2.84623 3.46849 0.97312 -0.008498 0.003037 0.011207
5.87731 1.54774 12.05105 -0.006096 -0.009057 -0.004709
7.06981 0.86069 0.61842 0.006640 -0.009944 -0.003552
11.28261 6.66132 10.34446 -0.004468 -0.011022 -0.000186
3.75855 2.88503 12.20739 -0.007518 0.002343 0.000368
-----------------------------------------------------------------------------------
total drift: -0.031991 -0.011398 0.022369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6327079834 eV
energy without entropy= -1428.6826148129 energy(sigma->0) = -1428.64934359
d Force = 0.4540441E-03[ 0.371E-03, 0.537E-03] d Energy = 0.4669890E-03-0.129E-04
d Force =-0.1771956E+01[-0.177E+01,-0.177E+01] d Ewald =-0.1771957E+01 0.228E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000467 1 .order -0.000454 -0.000537 -0.000371
(g-gl).g = 0.335E-02 g.g = 0.289E-02 gl.gl = 0.336E-02
g(Force) = 0.289E-02 g(Stress)= 0.000E+00 ortho =-0.198E-03
gamma = 0.99895
trial = 0.19901
opt step = 0.64681 (harmonic = 0.64681) maximal distance =0.00292398
next E = -1428.633113 (d E = -0.00087)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1363808E-03 (-0.2992671E-01)
number of electron 692.0000090 magnetization
augmentation part 29.5049945 magnetization
free energy = -0.142863257917E+04 energy without entropy= -0.142868232023E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.5107982E-03 (-0.6447698E-03)
number of electron 692.0000090 magnetization
augmentation part 29.5054572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9533
0.9533
free energy = -0.142863308997E+04 energy without entropy= -0.142868273099E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.3787038E-04 (-0.1816125E-04)
number of electron 692.0000090 magnetization
augmentation part 29.5052680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
0.9745 1.9617
free energy = -0.142863305210E+04 energy without entropy= -0.142868266589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.4211179E-06 (-0.8957351E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5052680 magnetization
free energy = -0.142863305168E+04 energy without entropy= -0.142868258603E+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 -55.2401 3 -55.2574 4 -57.1722 5 -55.1017
6 -55.3062 7 -55.3231 8 -55.2064 9 -57.2483 10 -57.2674
11 -55.3552 12 -54.4374 13 -54.3187 14 -55.8720 15 -54.3734
16 -54.4900 17 -55.6892 18 -54.2661 19 -54.3657 20 -55.4140
21 -54.4182 22 -54.2563 23 -57.4378 24 -55.5459 25 -55.5422
26 -57.4773 27 -55.4447 28 -55.5509 29 -55.5165 30 -55.3655
31 -57.4127 32 -57.4630 33 -55.3362 34 -54.1380 35 -54.0885
36 -55.4489 37 -53.8994 38 -54.1567 39 -55.5921 40 -54.1582
41 -54.3239 42 -55.2718 43 -54.2838 44 -54.1438 45 -57.3194
46 -55.3461 47 -55.4268 48 -57.3133 49 -55.2948 50 -55.4948
51 -55.2682 52 -55.2143 53 -56.9558 54 -57.5102 55 -55.3919
56 -54.2231 57 -54.3101 58 -55.7190 59 -54.1971 60 -54.2932
61 -55.9965 62 -54.4023 63 -54.5762 64 -55.4221 65 -54.6810
66 -54.5244 67 -57.2346 68 -55.4094 69 -55.4060 70 -57.2944
71 -55.2467 72 -55.3508 73 -55.3983 74 -55.3284 75 -57.3361
76 -57.1881 77 -55.3243 78 -54.1854 79 -54.2412 80 -55.7689
81 -54.1531 82 -54.2004 83 -56.4631 84 -55.0517 85 -55.0496
86 -56.0615 87 -55.1924 88 -54.6324 89 -57.8808 90 -55.6121
91 -55.6197 92 -57.7313 93 -55.4273 94 -55.4546 95 -55.4360
96 -55.4138 97 -57.3621 98 -57.3075 99 -55.4632 100 -54.5579
101 -54.4463 102 -55.8808 103 -54.3325 104 -54.5355 105 -55.4815
106 -53.8080 107 -53.8674 108 -53.6696 109 -53.9950 110 -54.0629
111 -70.2723 112 -70.6259 113 -70.9168 114 -70.8823 115 -70.6991
116 -70.5757 117 -70.6088 118 -70.7054 119 -71.1988 120 -70.8064
121 -77.2618 122 -75.8470 123 -75.8187 124 -75.9498 125 -76.0034
126 -76.8748 127 -76.1084 128 -76.1999 129 -76.1529 130 -76.1661
131 -77.3118 132 -76.0956 133 -75.9510 134 -75.5355 135 -75.7641
136 -77.1986 137 -75.8596 138 -76.0262 139 -76.0211 140 -75.8930
141 -77.1483 142 -76.6984 143 -76.4520 144 -76.0761 145 -75.9968
146 -37.9648 147 -38.1131 148 -37.6255 149 -37.6382 150 -37.7593
151 -37.7686 152 -37.4759 153 -37.5160 154 -37.7533 155 -37.6534
156 -38.4155 157 -38.2235 158 -37.2979 159 -37.4236 160 -36.9678
161 -37.2954 162 -37.3445 163 -37.4319 164 -37.5883 165 -37.4557
166 -38.3002 167 -38.1284 168 -37.2552 169 -37.7316 170 -37.4240
171 -37.4494 172 -37.6353 173 -37.7321 174 -38.0389 175 -37.8742
176 -38.1827 177 -38.2765 178 -37.2801 179 -37.6832 180 -37.3796
181 -37.2137 182 -37.8858 183 -38.1211 184 -38.1950 185 -37.7499
186 -38.3358 187 -38.3648 188 -37.7178 189 -37.7559 190 -37.6098
191 -37.8260 192 -36.9063 193 -37.0581 194 -37.3540 195 -37.5953
196 -39.8497 197 -36.8257
E-fermi : -0.4089 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9896 2.00000
2 -22.6628 2.00000
3 -22.6482 2.00000
4 -22.6291 2.00000
5 -22.6165 2.00000
6 -22.5805 2.00000
7 -22.5649 2.00000
8 -22.5384 2.00000
9 -22.4684 2.00000
10 -22.4468 2.00000
11 -22.4005 2.00000
12 -22.3977 2.00000
13 -22.3554 2.00000
14 -22.2889 2.00000
15 -22.2259 2.00000
16 -22.1097 2.00000
17 -22.0941 2.00000
18 -21.9862 2.00000
19 -21.9374 2.00000
20 -21.8977 2.00000
21 -21.8871 2.00000
22 -21.8600 2.00000
23 -21.7974 2.00000
24 -21.7421 2.00000
25 -21.4961 2.00000
26 -20.2712 2.00000
27 -19.9511 2.00000
28 -19.8882 2.00000
29 -19.8747 2.00000
30 -19.7743 2.00000
31 -19.7344 2.00000
32 -19.7322 2.00000
33 -19.6949 2.00000
34 -19.6519 2.00000
35 -19.3818 2.00000
36 -18.1655 2.00000
37 -18.1083 2.00000
38 -17.9779 2.00000
39 -17.9373 2.00000
40 -17.7524 2.00000
41 -17.2842 2.00000
42 -17.1345 2.00000
43 -17.1168 2.00000
44 -16.9807 2.00000
45 -16.9067 2.00000
46 -16.8476 2.00000
47 -16.7679 2.00000
48 -16.6920 2.00000
49 -16.5950 2.00000
50 -16.4114 2.00000
51 -16.0254 2.00000
52 -15.9587 2.00000
53 -15.8638 2.00000
54 -15.7580 2.00000
55 -15.6219 2.00000
56 -15.3646 2.00000
57 -15.2740 2.00000
58 -15.2580 2.00000
59 -15.0736 2.00000
60 -15.0086 2.00000
61 -14.9906 2.00000
62 -14.7849 2.00000
63 -14.7560 2.00000
64 -14.7261 2.00000
65 -14.4260 2.00000
66 -14.3383 2.00000
67 -14.2919 2.00000
68 -14.2156 2.00000
69 -14.1990 2.00000
70 -14.1774 2.00000
71 -14.0847 2.00000
72 -14.0346 2.00000
73 -13.9926 2.00000
74 -13.9709 2.00000
75 -13.9287 2.00000
76 -13.8716 2.00000
77 -13.7182 2.00000
78 -13.6544 2.00000
79 -13.4968 2.00000
80 -13.3930 2.00000
81 -13.0466 2.00000
82 -12.9244 2.00000
83 -12.8847 2.00000
84 -12.7907 2.00000
85 -12.6665 2.00000
86 -12.5660 2.00000
87 -12.5513 2.00000
88 -12.5129 2.00000
89 -12.4523 2.00000
90 -12.2912 2.00000
91 -12.1730 2.00000
92 -12.0019 2.00000
93 -11.9678 2.00000
94 -11.7435 2.00000
95 -11.7025 2.00000
96 -11.6237 2.00000
97 -11.4647 2.00000
98 -11.4527 2.00000
99 -11.3259 2.00000
100 -11.2080 2.00000
101 -11.1697 2.00000
102 -11.0746 2.00000
103 -11.0453 2.00000
104 -10.9951 2.00000
105 -10.9728 2.00000
106 -10.9001 2.00000
107 -10.8372 2.00000
108 -10.6924 2.00000
109 -10.6510 2.00000
110 -10.5744 2.00000
111 -10.5508 2.00000
112 -10.5338 2.00000
113 -10.4241 2.00000
114 -10.3816 2.00000
115 -10.3375 2.00000
116 -10.2714 2.00000
117 -10.2698 2.00000
118 -10.2042 2.00000
119 -10.1893 2.00000
120 -10.1057 2.00000
121 -10.0596 2.00000
122 -10.0100 2.00000
123 -9.9244 2.00000
124 -9.8055 2.00000
125 -9.7157 2.00000
126 -9.5755 2.00000
127 -9.4768 2.00000
128 -9.4224 2.00000
129 -9.3334 2.00000
130 -9.2222 2.00000
131 -9.1760 2.00000
132 -9.1179 2.00000
133 -9.0970 2.00000
134 -9.0458 2.00000
135 -8.9531 2.00000
136 -8.8644 2.00000
137 -8.8202 2.00000
138 -8.8029 2.00000
139 -8.7914 2.00000
140 -8.7101 2.00000
141 -8.6953 2.00000
142 -8.4687 2.00000
143 -8.4048 2.00000
144 -8.3517 2.00000
145 -8.2879 2.00000
146 -8.1423 2.00000
147 -8.1075 2.00000
148 -8.0844 2.00000
149 -8.0107 2.00000
150 -7.9041 2.00000
151 -7.8619 2.00000
152 -7.8432 2.00000
153 -7.7971 2.00000
154 -7.7840 2.00000
155 -7.7098 2.00000
156 -7.6689 2.00000
157 -7.6257 2.00000
158 -7.5758 2.00000
159 -7.5300 2.00000
160 -7.4234 2.00000
161 -7.3928 2.00000
162 -7.3450 2.00000
163 -7.2978 2.00000
164 -7.2163 2.00000
165 -7.1967 2.00000
166 -7.1611 2.00000
167 -7.1423 2.00000
168 -7.1236 2.00000
169 -7.1164 2.00000
170 -7.0991 2.00000
171 -7.0584 2.00000
172 -7.0351 2.00000
173 -7.0234 2.00000
174 -7.0043 2.00000
175 -6.9640 2.00000
176 -6.9377 2.00000
177 -6.9130 2.00000
178 -6.8892 2.00000
179 -6.8555 2.00000
180 -6.8219 2.00000
181 -6.8129 2.00000
182 -6.7968 2.00000
183 -6.7497 2.00000
184 -6.7413 2.00000
185 -6.6911 2.00000
186 -6.6876 2.00000
187 -6.6620 2.00000
188 -6.6386 2.00000
189 -6.5901 2.00000
190 -6.5721 2.00000
191 -6.5244 2.00000
192 -6.4799 2.00000
193 -6.4605 2.00000
194 -6.4413 2.00000
195 -6.4002 2.00000
196 -6.3835 2.00000
197 -6.3779 2.00000
198 -6.3562 2.00000
199 -6.3369 2.00000
200 -6.2970 2.00000
201 -6.2700 2.00000
202 -6.2281 2.00000
203 -6.1979 2.00000
204 -6.1828 2.00000
205 -6.1475 2.00000
206 -6.1290 2.00000
207 -6.1029 2.00000
208 -6.1000 2.00000
209 -6.0520 2.00000
210 -6.0250 2.00000
211 -6.0062 2.00000
212 -5.9951 2.00000
213 -5.9521 2.00000
214 -5.9446 2.00000
215 -5.9193 2.00000
216 -5.9034 2.00000
217 -5.8910 2.00000
218 -5.8704 2.00000
219 -5.8486 2.00000
220 -5.8303 2.00000
221 -5.7986 2.00000
222 -5.7689 2.00000
223 -5.7563 2.00000
224 -5.7138 2.00000
225 -5.6937 2.00000
226 -5.6835 2.00000
227 -5.6383 2.00000
228 -5.6189 2.00000
229 -5.5773 2.00000
230 -5.5546 2.00000
231 -5.5329 2.00000
232 -5.5229 2.00000
233 -5.5175 2.00000
234 -5.4628 2.00000
235 -5.4480 2.00000
236 -5.4007 2.00000
237 -5.3793 2.00000
238 -5.3575 2.00000
239 -5.3272 2.00000
240 -5.3091 2.00000
241 -5.2867 2.00000
242 -5.2574 2.00000
243 -5.2433 2.00000
244 -5.2099 2.00000
245 -5.1944 2.00000
246 -5.1817 2.00000
247 -5.1208 2.00000
248 -5.1023 2.00000
249 -5.0933 2.00000
250 -5.0790 2.00000
251 -5.0571 2.00000
252 -5.0124 2.00000
253 -4.9814 2.00000
254 -4.9661 2.00000
255 -4.9406 2.00000
256 -4.9225 2.00000
257 -4.8544 2.00000
258 -4.8434 2.00000
259 -4.8176 2.00000
260 -4.7853 2.00000
261 -4.7691 2.00000
262 -4.7422 2.00000
263 -4.6945 2.00000
264 -4.6409 2.00000
265 -4.6297 2.00000
266 -4.5613 2.00000
267 -4.4935 2.00000
268 -4.4015 2.00000
269 -4.3460 2.00000
270 -4.3162 2.00000
271 -4.2939 2.00000
272 -4.1491 2.00000
273 -4.1417 2.00000
274 -4.1120 2.00000
275 -4.0824 2.00000
276 -3.9914 2.00000
277 -3.9885 2.00000
278 -3.8690 2.00000
279 -3.8166 2.00000
280 -3.7155 2.00000
281 -3.6080 2.00000
282 -3.5651 2.00000
283 -3.4511 2.00000
284 -3.4445 2.00000
285 -3.4260 2.00000
286 -3.4109 2.00000
287 -3.2735 2.00000
288 -3.1372 2.00000
289 -3.0643 2.00000
290 -2.9896 2.00000
291 -2.9351 2.00000
292 -2.9085 2.00000
293 -2.8749 2.00000
294 -2.8715 2.00000
295 -2.8514 2.00000
296 -2.8150 2.00000
297 -2.7864 2.00000
298 -2.7572 2.00000
299 -2.7458 2.00000
300 -2.6830 2.00000
301 -2.6376 2.00000
302 -2.6309 2.00000
303 -2.6045 2.00000
304 -2.5634 2.00000
305 -2.5188 2.00000
306 -2.4972 2.00000
307 -2.4780 2.00000
308 -2.3928 2.00000
309 -2.3804 2.00000
310 -2.3744 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 8.402 -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 -4.355 -0.454 -0.034 -0.313 -0.106 -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 -3786.09096 160.09576 -2980.69022 -192.27196 2258.51133 1123.08255
Hartree 6032.07781 9698.36628 6521.70233 -314.90189 1153.11360 213.09874
E(xc) -2772.44612 -2774.08927 -2772.05044 0.98620 5.78639 4.88234
Local -10878.29644-18578.14794-12230.15027 533.81087 -3340.69211 -1256.80242
n-local -1259.79541 -1258.56384 -1257.78958 -8.20463 0.07658 -5.14221
augment 137.08668 139.38051 140.82494 -0.35661 2.28766 0.25005
Kinetic 11611.04456 11699.72744 11662.75600 -16.72204 -80.58288 -75.18808
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6054901 -17.4166848 -19.5828668 2.3399280 -1.4994354 4.1809638
in kB -13.4385739 -11.3588856 -12.7716352 1.5260639 -0.9779080 2.7267583
external PRESSURE = -12.5230316 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.919E+01 0.386E+01 0.603E+02 -.220E-12 0.387E-12 -.120E-11 -.921E+01 -.383E+01 -.602E+02 -.112E-01 -.326E-01 -.806E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60951 6.01995 11.86952 0.012074 0.027785 -0.005441
0.30159 6.72296 12.47049 -0.001667 -0.015733 0.007210
0.38536 7.99799 11.89314 -0.009071 -0.000790 -0.015809
12.77566 8.11213 10.86273 -0.011294 -0.022878 -0.006687
1.30748 8.94247 12.32735 0.018274 0.009926 0.012312
2.12073 8.52928 13.37610 0.015322 0.017626 0.012690
2.04852 7.24685 0.46750 0.010878 0.002007 0.017555
1.14355 6.29212 0.01965 -0.000474 -0.018164 0.008152
2.89746 7.22002 1.68720 -0.011369 0.015233 -0.014528
3.01287 9.36288 0.74749 -0.011622 -0.009969 -0.011871
3.65698 9.11970 3.11599 0.022591 0.029943 0.018111
4.59206 10.14414 3.25344 -0.003015 -0.003436 -0.008683
4.68025 10.86226 4.44738 -0.017271 -0.012038 0.011255
3.82694 10.53558 5.49957 -0.001513 -0.006356 -0.011377
2.89922 9.49296 5.37230 0.023584 0.020014 -0.017373
2.81487 8.78649 4.18574 -0.005939 0.005346 0.015048
4.47055 12.34515 7.01719 -0.010704 -0.002035 0.003320
5.85834 12.44913 7.05547 0.030120 -0.007528 -0.003850
6.43680 0.04113 7.63249 0.018353 -0.012270 -0.002011
5.62644 1.04921 8.15683 0.001006 0.001928 0.000292
4.23442 0.95183 8.07509 -0.022713 -0.004434 0.001536
3.66251 13.36728 7.50323 -0.000130 0.005355 0.000788
7.18167 2.07987 9.85304 -0.014733 -0.008423 -0.015572
7.29969 3.45212 10.41816 0.013625 0.012113 0.019460
6.34104 4.26399 9.80448 -0.009326 -0.015477 -0.014007
5.65377 3.46239 8.76902 0.003980 -0.010520 0.000969
6.13853 5.59657 10.14981 0.002369 0.019559 0.002102
7.01480 6.08439 11.11121 -0.007439 -0.011139 -0.008335
7.99306 5.28015 11.70110 0.000672 0.014936 0.007683
8.15991 3.93377 11.39945 0.002013 -0.030297 -0.005060
8.84573 6.13732 12.55222 0.002308 0.017537 0.007514
7.20766 7.47945 11.58849 0.020853 0.010017 0.021331
9.26580 8.59772 12.54265 -0.005509 0.003009 -0.018946
10.26632 8.54259 0.04878 0.006585 0.007561 0.010763
11.25143 9.52067 0.08435 0.001706 0.015415 -0.012034
11.22132 10.57745 12.64834 0.000449 -0.008680 0.001534
10.18721 10.67841 11.71769 0.003450 0.004577 -0.010636
9.21259 9.68732 11.65829 0.000717 -0.003243 0.007077
12.57795 12.02421 0.42602 -0.005265 0.002291 -0.011915
0.44731 12.15792 0.79946 0.008250 0.000563 0.006556
0.76698 12.56138 2.10192 0.009917 -0.004511 0.004767
13.20811 12.86308 2.99469 -0.003574 0.002593 -0.011316
11.87411 12.83926 2.56484 -0.008295 -0.002333 0.002471
11.55366 12.40651 1.29432 0.008011 0.003989 0.008023
12.55692 12.38313 5.28971 0.003226 -0.003814 0.005398
12.60970 13.10039 6.56919 0.001165 -0.000319 -0.001142
0.19124 0.48425 6.50171 0.005910 -0.000001 -0.019217
0.67492 0.53391 5.07695 -0.022051 -0.014986 0.021555
0.60992 1.17789 7.63409 -0.011231 -0.004588 0.003105
13.31268 0.97296 8.78399 0.002784 -0.005971 -0.001253
12.15173 0.20505 8.76361 0.002178 0.004536 -0.001855
11.78797 12.95850 7.67586 -0.012140 -0.010697 -0.008648
11.46109 0.30769 10.06165 -0.020376 -0.009379 -0.000459
0.04683 1.49854 10.19658 -0.025461 0.032079 -0.002161
11.92375 1.48273 12.21570 -0.010953 -0.003801 0.007758
10.57343 1.49530 12.61387 -0.005946 -0.000595 -0.004815
10.20695 1.94223 0.41178 0.010444 0.003225 0.001208
11.17756 2.40996 1.29938 -0.010790 0.000233 0.011531
12.52335 2.37536 0.92621 -0.002114 -0.001396 -0.005891
12.89720 1.90391 13.14118 -0.000134 -0.002823 -0.011932
9.78110 3.40661 3.06061 0.004277 -0.001052 -0.015142
8.83318 4.05502 2.26125 -0.004550 0.000673 0.007570
7.76979 4.74085 2.85618 -0.009713 -0.000821 -0.007117
7.64075 4.78299 4.24307 0.010367 0.001031 0.005090
8.58482 4.11728 5.03864 -0.010814 -0.000566 0.002707
9.64262 3.42899 4.45678 -0.005040 0.001117 0.005953
5.40708 5.41187 5.41422 -0.027108 -0.033411 -0.015515
5.13277 6.55496 6.36101 -0.005451 -0.011980 -0.009848
6.24235 7.40877 6.34753 -0.007854 -0.005382 -0.005595
7.18538 6.91718 5.31995 0.025905 0.005402 -0.016458
6.38770 8.49303 7.20931 -0.000205 0.025786 0.017555
5.31752 8.70651 8.06694 0.013518 0.001646 -0.001953
4.16385 7.92137 8.03060 -0.018393 0.014227 0.022006
4.03949 6.81286 7.18978 0.004433 -0.015460 -0.014396
3.16158 8.55063 8.93928 0.008174 0.006288 -0.004880
5.12017 9.81028 9.03797 -0.000190 0.003932 0.004661
3.05618 10.84491 10.00657 0.010502 -0.000054 0.007789
1.69222 11.00133 9.73900 -0.038119 0.022268 -0.000892
1.02593 12.17422 10.08733 -0.008765 0.032777 0.008514
1.73060 13.25656 10.62506 -0.008982 -0.023423 -0.006329
3.05998 13.05430 11.01304 0.008249 0.006430 0.001516
3.71462 11.85471 10.72958 -0.005018 0.013658 0.003271
1.49216 3.65197 10.04540 0.037354 0.024753 -0.014379
0.09218 3.07611 10.19716 -0.002255 -0.033194 0.013426
12.56562 3.60837 9.21139 -0.007742 0.018063 -0.018510
12.96199 4.33222 8.13763 0.007410 0.004358 -0.011702
0.90138 4.55321 7.85878 -0.009010 -0.011003 0.011989
1.85795 4.20193 8.74814 -0.003329 -0.005448 0.005093
11.07906 5.91117 7.93186 0.007302 -0.014012 0.001943
10.87134 7.03853 7.01711 -0.002377 0.010059 -0.004270
11.51428 6.75405 5.80370 0.004161 -0.005208 0.002975
12.30007 5.50724 5.98939 0.009112 -0.016975 -0.004366
11.38761 7.58135 4.68975 0.010834 -0.012262 -0.004650
10.63094 8.72888 4.90617 -0.001928 0.008814 -0.013720
10.10849 9.05980 6.15810 0.009306 -0.017674 0.024722
10.18742 8.22114 7.25821 -0.018663 0.010297 0.025080
9.33309 10.30940 6.03646 0.006414 0.004221 -0.032639
10.10004 9.71611 3.92876 -0.004914 0.005839 -0.009261
8.61706 11.74665 4.15284 0.012158 0.008798 0.031888
7.82338 11.63836 3.00760 -0.021989 0.006304 -0.029573
7.03356 12.71260 2.59523 -0.009779 -0.006096 -0.016221
7.03876 0.36258 3.34028 0.000596 -0.009394 -0.006235
7.87896 0.48476 4.45231 0.021307 0.013975 0.031545
8.66716 12.95855 4.85405 0.003336 0.004793 0.004381
5.58884 1.72643 1.94648 0.004065 0.007601 -0.005011
4.40480 2.46191 2.05636 0.012531 -0.007684 -0.009916
3.76130 2.87860 0.89379 -0.002447 0.000850 0.000324
4.27891 2.55695 13.10623 0.009545 0.002132 -0.004231
5.46059 1.82071 13.02083 -0.017305 0.005780 -0.001447
6.13469 1.41177 0.69965 -0.012720 0.003456 0.030270
12.06562 6.91411 10.95716 -0.001336 0.006360 -0.008629
3.39274 8.54043 1.84378 0.003601 -0.001817 0.008908
6.18557 2.16146 8.84397 -0.004754 0.005349 -0.000777
8.41020 7.47469 12.34207 0.006712 -0.007712 0.009161
13.38859 13.07974 4.39301 -0.000906 -0.001652 -0.012129
12.28314 1.06028 10.90081 0.007161 0.005526 -0.003304
6.71867 5.66312 4.90406 -0.000016 -0.009550 -0.007536
3.76177 9.72128 9.47162 -0.004237 -0.022153 -0.006517
12.04657 5.07537 7.33726 -0.003240 -0.012956 0.010830
9.30903 10.62632 4.67382 0.013794 -0.019641 -0.019428
3.78922 11.17042 6.71649 0.003269 0.004176 0.011304
12.19071 4.89463 12.10845 -0.002458 -0.017033 0.013548
12.52953 9.01698 10.07750 0.005671 -0.006269 0.011466
3.09968 6.29197 2.45488 -0.002031 -0.015817 0.011535
3.31910 10.53601 0.60450 -0.000548 0.002787 0.000366
12.25060 11.52279 12.64342 -0.004715 -0.004980 -0.003522
7.76648 1.06716 10.19688 -0.001540 -0.000381 0.004205
4.79860 3.83580 7.97767 0.004390 0.003346 -0.001686
9.76097 5.77865 13.27577 0.006930 -0.000104 0.001912
6.49323 8.44738 11.37487 0.001929 0.008741 -0.009957
10.92745 2.78815 2.61164 -0.006656 0.001844 -0.009597
11.94972 11.34789 5.05051 -0.004042 0.003138 -0.002795
1.50463 1.26866 4.57390 0.014948 0.010536 -0.009664
10.35705 13.37326 10.31829 -0.000386 0.001264 -0.003331
2.25835 3.71730 11.01361 -0.009646 -0.007629 -0.018769
1.23424 1.01166 10.82791 0.023269 -0.016685 0.012808
4.70541 4.46448 5.12455 0.031563 0.041706 0.014407
8.18001 7.47602 4.87742 -0.019727 -0.014446 0.009923
2.02360 8.15088 9.15568 -0.012421 -0.008547 -0.000241
5.93450 10.64863 9.37811 -0.013847 -0.004411 -0.009074
6.21238 1.43582 3.14754 0.005747 0.009086 0.003285
10.52513 5.70376 9.01016 -0.002277 -0.007205 0.010086
13.04594 4.94192 5.20931 -0.003326 0.001389 0.002588
8.77874 10.92705 6.94178 -0.014376 0.008908 0.025236
10.24459 9.73828 2.72110 -0.006405 0.000021 0.026554
1.34828 9.94949 11.91874 -0.000302 0.010799 -0.008316
1.05095 5.30543 0.47402 -0.000052 -0.004667 0.005628
5.22704 10.40943 2.41144 0.011771 0.009213 -0.011564
5.39082 11.68106 4.53800 0.013999 0.014591 -0.000467
2.22371 9.27670 6.19973 -0.011973 0.002877 0.015690
2.07626 7.99311 4.07744 -0.017395 -0.005030 -0.002546
6.50611 11.64478 6.71227 -0.013345 0.010800 0.003271
7.52003 0.09779 7.72398 0.010630 -0.001824 0.004056
3.60628 1.73193 8.49838 0.002624 0.007314 0.008991
2.58488 13.22429 7.49578 0.001981 0.002890 -0.005387
5.37646 6.21426 9.67702 0.005106 -0.001227 -0.007981
8.93571 3.32566 11.86518 -0.000684 0.004707 0.001528
10.29157 7.73216 0.76877 -0.005209 -0.008192 0.005385
12.02414 9.47803 0.84994 0.008056 -0.002775 0.009661
10.14029 11.52875 11.04006 0.012923 0.000834 -0.005396
8.41142 9.77235 10.92573 -0.001660 0.010216 -0.022193
1.24534 11.89630 0.10437 -0.007824 -0.001721 -0.000186
1.80978 12.59743 2.41926 -0.003261 -0.005836 -0.001539
11.07747 13.13564 3.24672 -0.001305 -0.000738 -0.000183
10.51412 12.33860 0.97741 -0.004220 -0.001520 -0.002637
1.47274 1.84126 7.60184 0.008231 0.004910 -0.000544
10.92808 12.28713 7.70996 -0.003274 -0.001501 -0.003657
9.80595 1.12112 11.93862 0.005323 -0.000944 -0.006246
9.15908 1.90197 0.70765 -0.005345 0.002673 -0.005261
13.28215 2.69350 1.64282 -0.000156 0.003272 0.003240
0.48463 1.86522 12.88678 0.007869 -0.000659 0.001686
8.96024 4.09089 1.18262 -0.000295 0.004340 -0.004227
7.05443 5.27818 2.23190 -0.005400 0.001645 -0.000896
8.49677 4.16313 6.12656 0.000151 -0.000454 0.001201
10.39049 2.92192 5.06856 0.000348 0.003575 -0.003985
7.26133 9.14459 7.21583 -0.002652 -0.002562 -0.003134
3.14469 6.19469 7.17594 -0.009911 -0.005126 -0.001546
1.11250 10.20054 9.28770 -0.001597 -0.011246 -0.012689
13.42697 12.19908 9.92613 0.010909 -0.004105 -0.000204
3.59396 0.31522 11.52878 -0.011417 0.002162 -0.005703
4.75376 11.73304 11.02217 0.008704 0.006784 0.002105
13.23115 3.37550 11.20694 0.002309 0.008490 0.003624
11.50862 3.44369 9.41771 0.005122 0.000181 0.000771
1.17419 5.03437 6.91947 0.001541 0.004810 -0.009130
2.91089 4.41622 8.56855 -0.003684 -0.008228 -0.005052
11.81872 7.33135 3.71946 -0.003172 0.003472 0.008191
9.73504 8.46501 8.22052 0.012013 -0.004844 -0.014111
7.79780 10.70130 2.45260 -0.000179 -0.013705 -0.000834
6.37935 12.59866 1.73200 0.001664 -0.000629 0.000992
7.87155 1.42170 5.00638 -0.005395 -0.004554 -0.009140
9.29746 13.05076 5.73613 0.000572 0.006104 0.007163
4.02057 2.71231 3.04574 0.004911 0.002494 0.020311
2.84691 3.46846 0.97446 -0.003974 -0.000129 0.009638
5.87664 1.54708 12.05156 -0.000071 -0.012349 -0.015358
7.06948 0.85991 0.61817 0.016612 -0.015134 -0.003695
11.28327 6.66035 10.34514 0.002423 -0.006195 0.003831
3.75822 2.88490 12.20807 0.000980 -0.003449 0.013414
-----------------------------------------------------------------------------------
total drift: -0.030257 -0.009909 0.048173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6330516807 eV
energy without entropy= -1428.6825860321 energy(sigma->0) = -1428.64956313
d Force = 0.2857620E-03[-0.264E-03, 0.836E-03] d Energy = 0.3436973E-03-0.579E-04
d Force =-0.3988692E+01[-0.399E+01,-0.399E+01] d Ewald =-0.3988692E+01 0.175E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1727167E-04 (-0.1717002E-02)
number of electron 692.0000090 magnetization
augmentation part 29.5049391 magnetization
free energy = -0.142863303483E+04 energy without entropy= -0.142868256549E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2728963E-04 (-0.3718737E-04)
number of electron 692.0000090 magnetization
augmentation part 29.5047872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
0.9167
free energy = -0.142863306212E+04 energy without entropy= -0.142868257564E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) : 0.3174777E-05 (-0.9494244E-06)
number of electron 692.0000090 magnetization
augmentation part 29.5047872 magnetization
free energy = -0.142863305894E+04 energy without entropy= -0.142868255790E+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 -55.2408 3 -55.2581 4 -57.1722 5 -55.1024
6 -55.3068 7 -55.3239 8 -55.2074 9 -57.2482 10 -57.2674
11 -55.3559 12 -54.4380 13 -54.3197 14 -55.8730 15 -54.3743
16 -54.4907 17 -55.6899 18 -54.2666 19 -54.3662 20 -55.4149
21 -54.4188 22 -54.2568 23 -57.4375 24 -55.5458 25 -55.5423
26 -57.4769 27 -55.4444 28 -55.5507 29 -55.5165 30 -55.3654
31 -57.4123 32 -57.4630 33 -55.3363 34 -54.1382 35 -54.0883
36 -55.4488 37 -53.8995 38 -54.1569 39 -55.5919 40 -54.1579
41 -54.3236 42 -55.2715 43 -54.2836 44 -54.1435 45 -57.3192
46 -55.3462 47 -55.4268 48 -57.3129 49 -55.2949 50 -55.4950
51 -55.2684 52 -55.2145 53 -56.9557 54 -57.5097 55 -55.3917
56 -54.2229 57 -54.3099 58 -55.7188 59 -54.1968 60 -54.2928
61 -55.9964 62 -54.4022 63 -54.5762 64 -55.4219 65 -54.6806
66 -54.5241 67 -57.2340 68 -55.4096 69 -55.4064 70 -57.2942
71 -55.2469 72 -55.3509 73 -55.3988 74 -55.3288 75 -57.3362
76 -57.1883 77 -55.3252 78 -54.1863 79 -54.2415 80 -55.7692
81 -54.1535 82 -54.2009 83 -56.4631 84 -55.0515 85 -55.0495
86 -56.0617 87 -55.1923 88 -54.6324 89 -57.8808 90 -55.6119
91 -55.6195 92 -57.7313 93 -55.4268 94 -55.4544 95 -55.4357
96 -55.4134 97 -57.3617 98 -57.3067 99 -55.4637 100 -54.5582
101 -54.4464 102 -55.8808 103 -54.3325 104 -54.5355 105 -55.4814
106 -53.8081 107 -53.8672 108 -53.6692 109 -53.9951 110 -54.0633
111 -70.2721 112 -70.6255 113 -70.9170 114 -70.8821 115 -70.6989
116 -70.5759 117 -70.6079 118 -70.7057 119 -71.1992 120 -70.8064
121 -77.2615 122 -75.8477 123 -75.8174 124 -75.9491 125 -76.0038
126 -76.8742 127 -76.1095 128 -76.1985 129 -76.1518 130 -76.1665
131 -77.3103 132 -76.0960 133 -75.9497 134 -75.5356 135 -75.7642
136 -77.1977 137 -75.8615 138 -76.0256 139 -76.0215 140 -75.8934
141 -77.1471 142 -76.6983 143 -76.4523 144 -76.0766 145 -75.9960
146 -37.9643 147 -38.1126 148 -37.6257 149 -37.6381 150 -37.7596
151 -37.7691 152 -37.4766 153 -37.5159 154 -37.7529 155 -37.6530
156 -38.4159 157 -38.2238 158 -37.2973 159 -37.4229 160 -36.9677
161 -37.2942 162 -37.3444 163 -37.4318 164 -37.5875 165 -37.4548
166 -38.2992 167 -38.1286 168 -37.2545 169 -37.7308 170 -37.4236
171 -37.4487 172 -37.6345 173 -37.7315 174 -38.0388 175 -37.8746
176 -38.1834 177 -38.2765 178 -37.2802 179 -37.6839 180 -37.3806
181 -37.2144 182 -37.8853 183 -38.1207 184 -38.1943 185 -37.7504
186 -38.3369 187 -38.3659 188 -37.7170 189 -37.7550 190 -37.6099
191 -37.8253 192 -36.9059 193 -37.0588 194 -37.3534 195 -37.5941
196 -39.8511 197 -36.8274
E-fermi : -0.4086 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9893 2.00000
2 -22.6607 2.00000
3 -22.6480 2.00000
4 -22.6287 2.00000
5 -22.6162 2.00000
6 -22.5800 2.00000
7 -22.5637 2.00000
8 -22.5380 2.00000
9 -22.4685 2.00000
10 -22.4463 2.00000
11 -22.4008 2.00000
12 -22.3983 2.00000
13 -22.3558 2.00000
14 -22.2888 2.00000
15 -22.2256 2.00000
16 -22.1096 2.00000
17 -22.0935 2.00000
18 -21.9859 2.00000
19 -21.9361 2.00000
20 -21.8971 2.00000
21 -21.8876 2.00000
22 -21.8625 2.00000
23 -21.7974 2.00000
24 -21.7414 2.00000
25 -21.4971 2.00000
26 -20.2709 2.00000
27 -19.9507 2.00000
28 -19.8879 2.00000
29 -19.8743 2.00000
30 -19.7741 2.00000
31 -19.7345 2.00000
32 -19.7325 2.00000
33 -19.6949 2.00000
34 -19.6521 2.00000
35 -19.3822 2.00000
36 -18.1653 2.00000
37 -18.1079 2.00000
38 -17.9777 2.00000
39 -17.9372 2.00000
40 -17.7524 2.00000
41 -17.2839 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 -3786.59310 159.49813 -2980.54911 -192.23100 2258.53167 1122.58372
Hartree 6031.58861 9697.87729 6521.75575 -314.97396 1153.12312 212.83484
E(xc) -2772.43347 -2774.07801 -2772.03851 0.98674 5.78627 4.88120
Local -10877.31551-18577.10538-12230.33385 533.85760 -3340.72411 -1256.07184
n-local -1259.77415 -1258.53995 -1257.76568 -8.20562 0.07393 -5.14182
augment 137.08830 139.38263 140.82556 -0.35635 2.28773 0.25107
Kinetic 11610.92547 11699.70212 11662.63861 -16.73528 -80.56950 -75.18070
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6994670 -17.4487950 -19.6528514 2.3421222 -1.4908956 4.1564634
in kB -13.4998642 -11.3798274 -12.8172781 1.5274950 -0.9723385 2.7107795
external PRESSURE = -12.5656566 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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0.289E+02 -.354E+02 -.110E+02 -.323E+02 0.396E+02 0.132E+02 0.338E+01 -.421E+01 -.224E+01 0.416E-03 -.230E-03 0.182E-03
0.440E+02 0.106E+01 0.174E+02 -.498E+02 -.188E+01 -.174E+02 0.578E+01 0.819E+00 0.175E-01 0.358E-03 -.113E-03 0.162E-04
0.403E+02 -.229E+02 0.273E+01 -.444E+02 0.263E+02 -.529E+01 0.415E+01 -.335E+01 0.255E+01 0.196E-03 0.163E-03 -.412E-03
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0.325E+02 -.257E+02 0.331E+02 -.328E+02 0.304E+02 -.369E+02 0.292E+00 -.470E+01 0.370E+01 0.319E-03 -.221E-03 -.319E-03
0.406E+02 -.273E+02 0.346E+02 -.450E+02 0.279E+02 -.386E+02 0.438E+01 -.563E+00 0.393E+01 0.273E-03 -.338E-03 -.403E-03
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0.482E+02 0.330E+02 -.629E+01 -.529E+02 -.366E+02 0.652E+01 0.467E+01 0.364E+01 -.244E+00 0.137E-03 0.452E-04 -.210E-04
0.653E+02 0.179E+02 0.126E+02 -.695E+02 -.200E+02 -.163E+02 0.417E+01 0.218E+01 0.374E+01 0.109E-03 0.762E-04 -.160E-03
0.652E+02 0.122E+02 -.880E+01 -.708E+02 -.125E+02 0.104E+02 0.557E+01 0.243E+00 -.156E+01 0.374E-04 0.110E-03 -.250E-03
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0.115E+02 -.715E+01 0.424E+02 -.108E+02 0.745E+01 -.483E+02 -.739E+00 -.292E+00 0.588E+01 -.188E-03 0.150E-03 -.208E-04
0.483E+02 -.338E+02 0.472E+02 -.522E+02 0.367E+02 -.505E+02 0.383E+01 -.284E+01 0.331E+01 -.152E-03 0.157E-03 0.275E-03
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0.417E+02 0.311E+02 0.382E+02 -.449E+02 -.356E+02 -.406E+02 0.325E+01 0.445E+01 0.240E+01 0.137E-03 0.301E-03 -.269E-03
0.478E+02 0.296E+02 0.110E+02 -.537E+02 -.297E+02 -.119E+02 0.588E+01 0.248E-01 0.836E+00 0.242E-03 0.502E-04 -.311E-03
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0.229E+02 0.498E+02 0.551E+02 -.230E+02 -.548E+02 -.582E+02 0.764E-01 0.503E+01 0.302E+01 -.143E-03 -.875E-04 0.499E-03
0.381E+02 0.213E+02 0.616E+02 -.416E+02 -.220E+02 -.663E+02 0.352E+01 0.623E+00 0.464E+01 -.406E-05 -.996E-04 0.178E-03
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0.378E+02 -.164E+02 -.447E+02 -.399E+02 0.178E+02 0.501E+02 0.207E+01 -.138E+01 -.535E+01 0.406E-03 -.134E-04 0.400E-03
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0.556E+02 0.281E+01 0.315E+02 -.611E+02 -.466E+01 -.358E+02 0.557E+01 0.185E+01 0.432E+01 -.428E-04 -.333E-03 -.783E-04
0.986E+01 -.185E+02 0.174E+02 -.128E+02 0.203E+02 -.222E+02 0.291E+01 -.184E+01 0.484E+01 -.322E-03 -.889E-04 -.360E-03
-----------------------------------------------------------------------------------------------
0.913E+01 0.386E+01 0.603E+02 -.115E-12 -.192E-12 -.380E-12 -.917E+01 -.387E+01 -.603E+02 0.700E-02 -.105E-01 -.456E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60937 6.02023 11.86937 0.010101 0.018489 -0.003225
0.30148 6.72306 12.47041 -0.000265 -0.015021 0.007628
0.38526 7.99810 11.89303 -0.006633 -0.000161 -0.012576
12.77547 8.11213 10.86259 -0.007300 -0.016465 -0.006317
1.30752 8.94258 12.32736 0.014043 0.009953 0.009112
2.12079 8.52926 13.37604 0.012770 0.015325 0.011847
2.04860 7.24677 0.46742 0.006935 0.001906 0.014711
1.14349 6.29204 0.01956 0.000225 -0.016272 0.008898
2.89757 7.22001 1.68700 -0.010846 0.009604 -0.008582
3.01286 9.36272 0.74743 -0.008791 -0.004583 -0.010313
3.65705 9.11950 3.11585 0.020955 0.031361 0.023552
4.59207 10.14399 3.25337 -0.003095 -0.001695 -0.007440
4.68022 10.86214 4.44731 -0.021322 -0.014268 0.014548
3.82681 10.53535 5.49956 0.000562 -0.005744 -0.015479
2.89911 9.49263 5.37223 0.023923 0.020150 -0.018090
2.81487 8.78614 4.18561 -0.004970 0.007566 0.014394
4.47045 12.34503 7.01716 -0.008711 -0.005017 0.002418
5.85829 12.44894 7.05539 0.028193 -0.005461 -0.003172
6.43679 0.04100 7.63229 0.015458 -0.010208 -0.000085
5.62639 1.04918 8.15662 0.002608 0.002308 0.001612
4.23430 0.95175 8.07496 -0.019243 -0.001787 0.002912
3.66249 13.36714 7.50324 -0.005404 0.005045 0.000035
7.18166 2.08003 9.85287 -0.014363 -0.007829 -0.013659
7.29967 3.45231 10.41816 0.010839 0.005275 0.014625
6.34088 4.26401 9.80444 -0.007116 -0.010757 -0.010868
5.65370 3.46242 8.76893 0.003225 -0.009924 0.000529
6.13836 5.59667 10.14993 0.001740 0.012398 -0.001553
7.01467 6.08420 11.11133 -0.003450 -0.003897 -0.005260
7.99306 5.28011 11.70125 -0.000240 0.011171 0.004819
8.15993 3.93366 11.39946 0.002650 -0.022151 -0.002162
8.84572 6.13739 12.55232 0.004563 0.014760 0.008535
7.20757 7.47932 11.58869 0.020013 0.010546 0.019916
9.26579 8.59774 12.54273 -0.002474 0.002224 -0.015553
10.26644 8.54256 0.04891 0.003613 0.007580 0.008018
11.25153 9.52070 0.08434 0.002538 0.012298 -0.008250
11.22134 10.57748 12.64837 -0.001572 -0.008101 -0.000512
10.18713 10.67853 11.71776 0.004778 0.002375 -0.009321
9.21250 9.68743 11.65848 -0.001001 -0.003873 0.004363
12.57796 12.02422 0.42598 -0.003782 0.003177 -0.010003
0.44735 12.15803 0.79946 0.006640 -0.000052 0.007327
0.76703 12.56146 2.10194 0.008951 -0.004690 0.004504
13.20813 12.86316 2.99470 -0.003103 0.002033 -0.009989
11.87414 12.83928 2.56488 -0.009620 -0.001634 0.003671
11.55373 12.40657 1.29436 0.006445 0.003147 0.006458
12.55703 12.38315 5.28981 0.001915 -0.004825 0.003536
12.60981 13.10036 6.56930 0.001298 -0.000293 -0.001605
0.19135 0.48427 6.50176 0.003225 -0.000902 -0.017462
0.67486 0.53396 5.07704 -0.015860 -0.010854 0.016570
0.60995 1.17792 7.63415 -0.006885 -0.002551 0.001914
13.31278 0.97285 8.78405 0.000034 -0.002888 0.000264
12.15168 0.20516 8.76366 0.003059 0.001129 -0.004091
11.78796 12.95847 7.67589 -0.009356 -0.007256 -0.006439
11.46105 0.30775 10.06170 -0.017620 -0.008136 -0.001139
0.04676 1.49876 10.19659 -0.019236 0.020938 -0.001037
11.92373 1.48277 12.21570 -0.010196 -0.003619 0.007988
10.57343 1.49532 12.61394 -0.005964 -0.001066 -0.005515
10.20700 1.94219 0.41189 0.009201 0.003583 0.000914
11.17761 2.40991 1.29952 -0.008930 0.000248 0.008678
12.52340 2.37535 0.92625 -0.002617 -0.001356 -0.006256
12.89720 1.90395 13.14115 0.001123 -0.002597 -0.009967
9.78124 3.40656 3.06064 0.003271 -0.000921 -0.012307
8.83329 4.05494 2.26131 -0.004168 0.001031 0.004941
7.76989 4.74081 2.85612 -0.010144 -0.000753 -0.005720
7.64094 4.78295 4.24305 0.006717 0.001929 0.003312
8.58492 4.11722 5.03864 -0.010644 -0.000578 0.003753
9.64271 3.42889 4.45685 -0.004939 0.001775 0.003652
5.40716 5.41183 5.41422 -0.019726 -0.022916 -0.012505
5.13286 6.55497 6.36106 -0.004765 -0.012488 -0.011334
6.24245 7.40877 6.34753 -0.006927 -0.002931 -0.003878
7.18556 6.91718 5.31984 0.016755 0.002710 -0.011579
6.38777 8.49312 7.20942 0.001863 0.019031 0.010019
5.31761 8.70643 8.06693 0.010052 0.003061 0.000935
4.16385 7.92134 8.03070 -0.016276 0.010593 0.016971
4.03953 6.81277 7.18979 0.003223 -0.011521 -0.011043
3.16166 8.55065 8.93935 0.005071 0.004802 -0.004334
5.12033 9.81012 9.03798 -0.002747 0.004298 0.004849
3.05631 10.84490 10.00671 0.006924 -0.002049 0.005111
1.69222 11.00135 9.73912 -0.031732 0.019955 -0.000979
1.02598 12.17424 10.08747 -0.008757 0.028292 0.006378
1.73065 13.25645 10.62514 -0.006079 -0.017810 -0.004336
3.06012 13.05430 11.01314 0.004955 0.006006 0.000649
3.71473 11.85476 10.72970 -0.002180 0.011445 0.003032
1.49216 3.65220 10.04553 0.032768 0.019170 -0.014317
0.09220 3.07591 10.19726 -0.003001 -0.024063 0.011616
12.56561 3.60837 9.21144 -0.007350 0.016035 -0.016725
12.96205 4.33218 8.13769 0.005368 0.005208 -0.011678
0.90145 4.55318 7.85891 -0.010530 -0.009983 0.009427
1.85796 4.20202 8.74830 -0.002699 -0.005256 0.004817
11.07902 5.91117 7.93184 0.007870 -0.013249 0.001272
10.87125 7.03856 7.01702 -0.001694 0.008711 -0.002315
11.51422 6.75410 5.80363 0.006200 -0.008423 0.003575
12.30011 5.50727 5.98937 0.006874 -0.015333 -0.002705
11.38767 7.58129 4.68957 0.008630 -0.009977 -0.000449
10.63099 8.72883 4.90606 -0.001358 0.007426 -0.013434
10.10854 9.05969 6.15803 0.007786 -0.013027 0.022464
10.18732 8.22118 7.25820 -0.014634 0.005881 0.022341
9.33326 10.30936 6.03633 0.003405 0.005814 -0.029504
10.10009 9.71607 3.92867 -0.005074 0.006144 -0.006360
8.61716 11.74680 4.15282 0.008255 0.003974 0.025078
7.82335 11.63840 3.00742 -0.018378 0.006955 -0.022559
7.03345 12.71265 2.59522 -0.010608 -0.007187 -0.018735
7.03861 0.36260 3.34028 0.002042 -0.006493 -0.003390
7.87888 0.48488 4.45235 0.018188 0.013400 0.026384
8.66716 12.95873 4.85398 0.004701 0.001876 0.006344
5.58867 1.72652 1.94647 0.004929 0.007041 -0.007005
4.40459 2.46198 2.05619 0.012520 -0.007681 -0.010100
3.76113 2.87867 0.89355 -0.000033 -0.000568 0.001574
4.27886 2.55708 13.10603 0.010422 0.000096 -0.000920
5.46055 1.82088 13.02071 -0.012951 0.002701 -0.000007
6.13466 1.41192 0.69964 -0.013711 0.003231 0.028915
12.06544 6.91426 10.95697 0.001510 0.003291 -0.004386
3.39285 8.54034 1.84372 0.001207 -0.002429 0.004649
6.18560 2.16153 8.84375 -0.005012 0.002349 0.001011
8.41022 7.47466 12.34210 0.005044 -0.005587 0.008025
13.38860 13.07982 4.39306 -0.001828 -0.003262 -0.012074
12.28325 1.06031 10.90083 0.002508 0.005249 -0.002494
6.71877 5.66307 4.90402 0.001188 -0.008743 -0.007126
3.76191 9.72116 9.47167 -0.006802 -0.015967 -0.004321
12.04665 5.07542 7.33733 -0.003971 -0.012789 0.009315
9.30914 10.62630 4.67368 0.010487 -0.014663 -0.013377
3.78907 11.17024 6.71643 0.005382 0.007734 0.012436
12.19056 4.89483 12.10836 0.001573 -0.012849 0.013075
12.52946 9.01707 10.07739 0.005741 -0.007820 0.012505
3.09980 6.29187 2.45469 -0.004062 -0.010760 0.009863
3.31907 10.53588 0.60447 -0.000862 0.002166 0.000963
12.25058 11.52277 12.64342 -0.002764 -0.003013 -0.003023
7.76652 1.06738 10.19681 -0.002418 -0.003193 0.004188
4.79849 3.83579 7.97759 0.005513 0.003772 -0.000429
9.76096 5.77883 13.27599 0.004754 -0.002498 -0.002494
6.49289 8.44713 11.37529 0.007168 0.011496 -0.014506
10.92756 2.78808 2.61173 -0.007804 0.002803 -0.010407
11.94980 11.34791 5.05058 -0.004361 0.003281 -0.003320
1.50459 1.26879 4.57388 0.010489 0.005294 -0.005964
10.35701 13.37341 10.31842 -0.001398 -0.001176 -0.004530
2.25805 3.71758 11.01386 -0.002117 -0.008679 -0.017354
1.23445 1.01155 10.82802 0.016041 -0.012816 0.009313
4.70557 4.46461 5.12459 0.021219 0.028790 0.010834
8.18003 7.47602 4.87725 -0.014107 -0.011186 0.009504
2.02363 8.15101 9.15589 -0.009625 -0.009889 -0.004003
5.93465 10.64839 9.37819 -0.014048 -0.000132 -0.009193
6.21215 1.43586 3.14759 0.008391 0.007799 0.002702
10.52498 5.70379 9.01011 0.000002 -0.007496 0.010383
13.04592 4.94199 5.20924 -0.001460 -0.000809 0.002809
8.77891 10.92694 6.94179 -0.014102 0.008696 0.020046
10.24454 9.73830 2.72106 -0.004319 -0.001015 0.021211
1.34815 9.94968 11.91863 0.000533 0.007552 -0.005885
1.05090 5.30525 0.47394 -0.000044 -0.001718 0.004293
5.22705 10.40946 2.41142 0.011580 0.008707 -0.011736
5.39071 11.68102 4.53802 0.013966 0.014386 -0.000719
2.22351 9.27622 6.19960 -0.010786 0.003945 0.014993
2.07619 7.99274 4.07723 -0.015353 -0.003106 -0.002297
6.50611 11.64466 6.71222 -0.013339 0.010033 0.002945
7.52002 0.09753 7.72358 0.011014 -0.000784 0.005001
3.60603 1.73185 8.49820 0.004220 0.006500 0.008677
2.58478 13.22424 7.49592 0.004401 0.002523 -0.005818
5.37619 6.21421 9.67713 0.005510 0.000151 -0.007351
8.93585 3.32578 11.86524 -0.000929 0.002834 0.000859
10.29170 7.73216 0.76904 -0.005389 -0.006197 0.003173
12.02429 9.47798 0.84998 0.006689 -0.001885 0.007892
10.14009 11.52884 11.04012 0.013353 0.001310 -0.005262
8.41116 9.77253 10.92600 0.000311 0.009764 -0.020775
1.24540 11.89652 0.10442 -0.007072 -0.002316 -0.001027
1.80982 12.59752 2.41931 -0.003468 -0.005780 -0.001691
11.07744 13.13562 3.24678 -0.000044 -0.001004 -0.001026
10.51417 12.33866 0.97744 -0.003768 -0.001472 -0.002220
1.47287 1.84137 7.60184 0.004883 0.002700 0.000033
10.92808 12.28714 7.71012 -0.004069 -0.002203 -0.004473
9.80594 1.12109 11.93872 0.005456 -0.000526 -0.005856
9.15910 1.90191 0.70775 -0.004502 0.002749 -0.005292
13.28227 2.69350 1.64281 -0.000797 0.003023 0.002940
0.48467 1.86522 12.88675 0.006760 -0.000490 0.001901
8.96038 4.09080 1.18263 -0.000357 0.004252 -0.003027
7.05451 5.27807 2.23173 -0.004553 0.001175 0.000517
8.49683 4.16308 6.12655 -0.000018 -0.000314 0.001276
10.39053 2.92184 5.06870 0.000479 0.003471 -0.004168
7.26154 9.14452 7.21574 -0.003813 -0.001828 -0.001849
3.14465 6.19467 7.17597 -0.008457 -0.004898 -0.001956
1.11257 10.20046 9.28781 -0.001157 -0.009753 -0.012005
13.42707 12.19886 9.92623 0.009111 -0.002443 -0.000028
3.59413 0.31514 11.52898 -0.012246 0.002423 -0.006130
4.75389 11.73320 11.02245 0.006835 0.006178 0.000958
13.23108 3.37535 11.20703 0.002917 0.008850 0.002652
11.50860 3.44363 9.41785 0.005789 0.000880 -0.000046
1.17426 5.03438 6.91959 0.001543 0.004466 -0.008935
2.91083 4.41646 8.56882 -0.001469 -0.008090 -0.005626
11.81881 7.33134 3.71934 -0.002504 0.002810 0.006912
9.73511 8.46492 8.22049 0.010142 -0.003181 -0.011511
7.79768 10.70133 2.45231 0.000688 -0.012037 0.001008
6.37926 12.59861 1.73189 0.002864 0.000503 0.003266
7.87145 1.42182 5.00642 -0.005496 -0.004434 -0.009105
9.29741 13.05102 5.73609 0.001070 0.005580 0.007409
4.02025 2.71241 3.04553 0.005088 0.002323 0.020458
2.84675 3.46847 0.97414 -0.004883 0.000593 0.010101
5.87680 1.54724 12.05143 -0.001498 -0.011565 -0.012827
7.06956 0.86010 0.61823 0.014352 -0.014025 -0.003617
11.28311 6.66058 10.34498 0.000843 -0.007526 0.002956
3.75830 2.88493 12.20791 -0.000889 -0.002100 0.010640
-----------------------------------------------------------------------------------
total drift: -0.032069 -0.018095 0.033842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6330589450 eV
energy without entropy= -1428.6825579025 energy(sigma->0) = -1428.64955860
d Force = 0.2218086E-04[-0.192E-04, 0.635E-04] d Energy = 0.7264302E-05 0.149E-04
d Force = 0.9586505E+00[ 0.959E+00, 0.959E+00] d Ewald = 0.9586510E+00-0.474E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3476908E-03 (-0.7969437E-02)
number of electron 692.0000089 magnetization
augmentation part 29.5051837 magnetization
free energy = -0.142863340981E+04 energy without entropy= -0.142868281706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1512065E-03 (-0.1907528E-03)
number of electron 692.0000089 magnetization
augmentation part 29.5053467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
0.9261
free energy = -0.142863356102E+04 energy without entropy= -0.142868290910E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1266166E-04 (-0.5442812E-05)
number of electron 692.0000089 magnetization
augmentation part 29.5052869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
1.0063 1.8330
free energy = -0.142863354836E+04 energy without entropy= -0.142868289322E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) : 0.2103763E-05 (-0.2201353E-05)
number of electron 692.0000089 magnetization
augmentation part 29.5052869 magnetization
free energy = -0.142863354625E+04 energy without entropy= -0.142868284225E+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 -55.2419 3 -55.2591 4 -57.1724 5 -55.1034
6 -55.3080 7 -55.3251 8 -55.2080 9 -57.2486 10 -57.2683
11 -55.3580 12 -54.4399 13 -54.3218 14 -55.8738 15 -54.3765
16 -54.4926 17 -55.6902 18 -54.2660 19 -54.3660 20 -55.4147
21 -54.4187 22 -54.2565 23 -57.4380 24 -55.5453 25 -55.5418
26 -57.4772 27 -55.4440 28 -55.5503 29 -55.5162 30 -55.3648
31 -57.4128 32 -57.4633 33 -55.3361 34 -54.1381 35 -54.0883
36 -55.4481 37 -53.8992 38 -54.1568 39 -55.5914 40 -54.1574
41 -54.3230 42 -55.2711 43 -54.2831 44 -54.1431 45 -57.3192
46 -55.3463 47 -55.4271 48 -57.3125 49 -55.2950 50 -55.4948
51 -55.2683 52 -55.2143 53 -56.9558 54 -57.5090 55 -55.3912
56 -54.2225 57 -54.3095 58 -55.7187 59 -54.1967 60 -54.2926
61 -55.9962 62 -54.4018 63 -54.5754 64 -55.4208 65 -54.6800
66 -54.5237 67 -57.2339 68 -55.4091 69 -55.4062 70 -57.2934
71 -55.2466 72 -55.3509 73 -55.3989 74 -55.3288 75 -57.3364
76 -57.1890 77 -55.3257 78 -54.1869 79 -54.2415 80 -55.7690
81 -54.1536 82 -54.2012 83 -56.4620 84 -55.0502 85 -55.0485
86 -56.0609 87 -55.1925 88 -54.6321 89 -57.8806 90 -55.6122
91 -55.6194 92 -57.7318 93 -55.4266 94 -55.4542 95 -55.4358
96 -55.4131 97 -57.3619 98 -57.3074 99 -55.4632 100 -54.5581
101 -54.4456 102 -55.8805 103 -54.3315 104 -54.5350 105 -55.4796
106 -53.8074 107 -53.8666 108 -53.6682 109 -53.9944 110 -54.0624
111 -70.2725 112 -70.6256 113 -70.9186 114 -70.8834 115 -70.6985
116 -70.5749 117 -70.6056 118 -70.7072 119 -71.1992 120 -70.8087
121 -77.2628 122 -75.8460 123 -75.8189 124 -75.9485 125 -76.0046
126 -76.8734 127 -76.1088 128 -76.1988 129 -76.1528 130 -76.1657
131 -77.3116 132 -76.0962 133 -75.9478 134 -75.5365 135 -75.7646
136 -77.1977 137 -75.8646 138 -76.0271 139 -76.0205 140 -75.8949
141 -77.1456 142 -76.6971 143 -76.4535 144 -76.0737 145 -75.9979
146 -37.9659 147 -38.1162 148 -37.6264 149 -37.6347 150 -37.7557
151 -37.7698 152 -37.4797 153 -37.5161 154 -37.7545 155 -37.6551
156 -38.4153 157 -38.2245 158 -37.2976 159 -37.4222 160 -36.9679
161 -37.2935 162 -37.3440 163 -37.4332 164 -37.5894 165 -37.4534
166 -38.2991 167 -38.1289 168 -37.2561 169 -37.7293 170 -37.4223
171 -37.4490 172 -37.6338 173 -37.7327 174 -38.0388 175 -37.8735
176 -38.1848 177 -38.2759 178 -37.2803 179 -37.6860 180 -37.3822
181 -37.2141 182 -37.8844 183 -38.1211 184 -38.1921 185 -37.7488
186 -38.3361 187 -38.3688 188 -37.7173 189 -37.7591 190 -37.6128
191 -37.8250 192 -36.9021 193 -37.0569 194 -37.3521 195 -37.5911
196 -39.8497 197 -36.8246
E-fermi : -0.4081 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9892 2.00000
2 -22.6608 2.00000
3 -22.6487 2.00000
4 -22.6292 2.00000
5 -22.6180 2.00000
6 -22.5804 2.00000
7 -22.5623 2.00000
8 -22.5377 2.00000
9 -22.4697 2.00000
10 -22.4455 2.00000
11 -22.4030 2.00000
12 -22.3979 2.00000
13 -22.3559 2.00000
14 -22.2877 2.00000
15 -22.2247 2.00000
16 -22.1089 2.00000
17 -22.0932 2.00000
18 -21.9847 2.00000
19 -21.9334 2.00000
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22 -21.8696 2.00000
23 -21.7992 2.00000
24 -21.7409 2.00000
25 -21.4989 2.00000
26 -20.2723 2.00000
27 -19.9529 2.00000
28 -19.8900 2.00000
29 -19.8761 2.00000
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31 -19.7338 2.00000
32 -19.7307 2.00000
33 -19.6955 2.00000
34 -19.6532 2.00000
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93 -11.9697 2.00000
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97 -11.4647 2.00000
98 -11.4528 2.00000
99 -11.3261 2.00000
100 -11.2090 2.00000
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102 -11.0746 2.00000
103 -11.0446 2.00000
104 -10.9947 2.00000
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107 -10.8374 2.00000
108 -10.6926 2.00000
109 -10.6511 2.00000
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111 -10.5509 2.00000
112 -10.5336 2.00000
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114 -10.3814 2.00000
115 -10.3382 2.00000
116 -10.2709 2.00000
117 -10.2698 2.00000
118 -10.2047 2.00000
119 -10.1887 2.00000
120 -10.1061 2.00000
121 -10.0593 2.00000
122 -10.0098 2.00000
123 -9.9240 2.00000
124 -9.8046 2.00000
125 -9.7153 2.00000
126 -9.5757 2.00000
127 -9.4767 2.00000
128 -9.4219 2.00000
129 -9.3335 2.00000
130 -9.2221 2.00000
131 -9.1761 2.00000
132 -9.1180 2.00000
133 -9.0983 2.00000
134 -9.0457 2.00000
135 -8.9534 2.00000
136 -8.8639 2.00000
137 -8.8198 2.00000
138 -8.8034 2.00000
139 -8.7910 2.00000
140 -8.7105 2.00000
141 -8.6969 2.00000
142 -8.4689 2.00000
143 -8.4048 2.00000
144 -8.3513 2.00000
145 -8.2872 2.00000
146 -8.1419 2.00000
147 -8.1071 2.00000
148 -8.0835 2.00000
149 -8.0106 2.00000
150 -7.9042 2.00000
151 -7.8624 2.00000
152 -7.8438 2.00000
153 -7.7975 2.00000
154 -7.7838 2.00000
155 -7.7098 2.00000
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158 -7.5755 2.00000
159 -7.5293 2.00000
160 -7.4240 2.00000
161 -7.3922 2.00000
162 -7.3449 2.00000
163 -7.2974 2.00000
164 -7.2157 2.00000
165 -7.1968 2.00000
166 -7.1611 2.00000
167 -7.1422 2.00000
168 -7.1233 2.00000
169 -7.1168 2.00000
170 -7.0997 2.00000
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172 -7.0351 2.00000
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174 -7.0040 2.00000
175 -6.9642 2.00000
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211 -6.0064 2.00000
212 -5.9951 2.00000
213 -5.9520 2.00000
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215 -5.9193 2.00000
216 -5.9039 2.00000
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219 -5.8487 2.00000
220 -5.8301 2.00000
221 -5.7987 2.00000
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234 -5.4626 2.00000
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239 -5.3283 2.00000
240 -5.3090 2.00000
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244 -5.2104 2.00000
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246 -5.1814 2.00000
247 -5.1209 2.00000
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250 -5.0790 2.00000
251 -5.0570 2.00000
252 -5.0125 2.00000
253 -4.9812 2.00000
254 -4.9660 2.00000
255 -4.9403 2.00000
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257 -4.8543 2.00000
258 -4.8432 2.00000
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260 -4.7853 2.00000
261 -4.7696 2.00000
262 -4.7418 2.00000
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266 -4.5611 2.00000
267 -4.4931 2.00000
268 -4.4013 2.00000
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275 -4.0822 2.00000
276 -3.9912 2.00000
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278 -3.8687 2.00000
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282 -3.5649 2.00000
283 -3.4519 2.00000
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286 -3.4106 2.00000
287 -3.2730 2.00000
288 -3.1371 2.00000
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290 -2.9892 2.00000
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342 -0.9009 2.00272
343 -0.7295 2.04549
344 -0.6572 2.07079
345 -0.5662 1.97518
346 -0.5442 1.90582
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348 0.5853 -0.00000
349 0.7853 -0.00000
350 0.8443 -0.00000
351 1.0215 -0.00000
352 1.1481 -0.00000
353 1.6014 -0.00000
354 1.6178 -0.00000
355 1.7678 -0.00000
356 1.7916 -0.00000
357 1.8436 -0.00000
358 1.9085 -0.00000
359 1.9263 -0.00000
360 2.1143 -0.00000
361 2.1749 -0.00000
362 2.6823 -0.00000
363 2.9190 -0.00000
364 3.0146 -0.00000
365 3.0262 -0.00000
366 3.0768 -0.00000
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369 3.2227 -0.00000
370 3.3014 -0.00000
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381 3.8095 -0.00000
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385 4.3990 -0.00000
386 4.5604 -0.00000
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392 4.7566 -0.00000
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394 4.8215 -0.00000
395 4.8649 -0.00000
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397 4.9550 0.00000
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400 5.0295 0.00000
401 5.0425 0.00000
402 5.0896 0.00000
403 5.0999 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
9.117 -4.353 -0.452 -0.034 -0.312 -0.105 -0.004 -0.069
-4.353 2.229 0.286 0.054 0.239 0.067 0.003 0.045
-0.452 0.286 1.889 -0.196 0.244 0.204 -0.039 0.035
-0.034 0.054 -0.196 1.396 0.210 -0.039 0.118 0.027
-0.312 0.239 0.244 0.210 1.525 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 0.118 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 -3785.88096 160.32246 -2980.75243 -191.88468 2258.38053 1123.32247
Hartree 6032.46836 9698.54328 6521.56430 -314.78446 1153.04920 213.22866
E(xc) -2772.44840 -2774.08966 -2772.05184 0.98720 5.78612 4.88225
Local -10878.92787-18578.53513-12229.92622 533.35873 -3340.50041 -1257.16585
n-local -1259.80561 -1258.56603 -1257.78464 -8.21414 0.07605 -5.15022
augment 137.08779 139.38149 140.82404 -0.35674 2.28798 0.25094
Kinetic 11611.11828 11699.71293 11662.74946 -16.71869 -80.58839 -75.18458
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5740154 -17.4162718 -19.5629361 2.3872282 -1.5089191 4.1836603
in kB -13.4180466 -11.3586163 -12.7586367 1.5569124 -0.9840931 2.7285169
external PRESSURE = -12.5117665 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.497E+02 -.119E+02 -.773E+02 0.533E+02 0.131E+02 0.796E+02 -.353E+01 -.114E+01 -.227E+01 0.506E-03 -.180E-02 0.741E-03
-.563E+02 0.715E+02 -.959E+02 0.569E+02 -.722E+02 0.965E+02 -.512E+00 0.652E+00 -.583E+00 0.898E-03 -.244E-03 0.432E-03
-.522E+02 -.252E+02 -.192E+02 0.528E+02 0.262E+02 0.190E+02 -.595E+00 -.105E+01 0.205E+00 0.108E-02 -.726E-03 -.191E-04
-.302E+02 -.348E+01 -.444E+01 0.338E+02 0.432E+01 0.708E+01 -.356E+01 -.860E+00 -.264E+01 0.173E-02 -.125E-02 0.554E-03
-.547E+02 -.765E+02 -.425E+01 0.549E+02 0.799E+02 0.259E+01 -.155E+00 -.337E+01 0.168E+01 0.137E-02 -.375E-03 0.135E-03
-.598E+02 -.786E+01 0.286E+01 0.593E+02 0.834E+01 -.400E+01 0.527E+00 -.475E+00 0.115E+01 0.682E-03 0.153E-03 0.554E-03
-.402E+02 0.110E+03 -.431E+02 0.398E+02 -.111E+03 0.428E+02 0.453E+00 0.108E+01 0.277E+00 -.159E-03 0.136E-03 0.409E-03
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-.947E+01 0.706E+02 0.273E+02 0.696E+01 -.714E+02 -.308E+02 0.251E+01 0.822E+00 0.348E+01 -.430E-03 -.448E-03 0.111E-02
-.443E+02 0.228E+02 0.228E+02 0.414E+02 -.248E+02 -.257E+02 0.287E+01 0.195E+01 0.288E+01 0.571E-03 0.180E-02 0.301E-03
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0.356E+02 -.342E+01 0.101E+03 -.357E+02 0.160E+00 -.107E+03 0.113E+00 0.327E+01 0.673E+01 0.491E-03 -.103E-02 -.265E-02
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0.622E+02 -.840E+02 0.131E+02 -.636E+02 0.848E+02 -.124E+02 0.143E+01 -.827E+00 -.717E+00 0.599E-03 -.714E-03 0.219E-04
0.912E+02 -.599E+02 0.643E+02 -.932E+02 0.599E+02 -.644E+02 0.199E+01 -.502E-01 0.588E-01 0.544E-03 -.950E-03 -.120E-03
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0.489E+02 0.291E+02 0.851E+01 -.497E+02 -.294E+02 -.753E+01 0.839E+00 0.295E+00 -.985E+00 -.290E-03 -.575E-03 0.680E-03
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0.368E+02 -.375E+02 0.105E+03 -.373E+02 0.381E+02 -.107E+03 0.463E+00 -.552E+00 0.260E+01 -.158E-02 0.781E-04 0.240E-03
0.969E+02 -.619E+02 0.128E+03 -.978E+02 0.628E+02 -.129E+03 0.880E+00 -.929E+00 0.110E+01 -.118E-02 -.393E-03 0.329E-03
0.314E+02 0.412E+02 0.483E+02 -.277E+02 -.451E+02 -.514E+02 -.362E+01 0.389E+01 0.305E+01 -.170E-02 -.580E-04 -.918E-04
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0.558E+02 -.996E+00 0.401E+02 -.574E+02 0.370E+01 -.373E+02 0.165E+01 -.269E+01 -.281E+01 -.569E-03 0.411E-03 -.880E-03
0.831E+02 0.521E+02 0.426E+02 -.842E+02 -.527E+02 -.422E+02 0.110E+01 0.556E+00 -.411E+00 -.131E-03 -.174E-03 -.224E-02
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0.394E+02 -.939E+01 0.209E+02 -.419E+02 0.111E+02 -.179E+02 0.242E+01 -.176E+01 -.307E+01 -.267E-02 -.281E-03 -.311E-06
-.116E+03 -.445E+02 -.367E+01 0.118E+03 0.466E+02 0.360E+01 -.266E+01 -.210E+01 0.901E-01 -.550E-03 0.719E-03 -.143E-02
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0.780E+02 0.657E+02 0.519E+02 -.798E+02 -.673E+02 -.534E+02 0.177E+01 0.164E+01 0.146E+01 0.122E-02 0.969E-04 -.552E-03
0.721E+02 0.625E+02 0.136E+02 -.742E+02 -.633E+02 -.140E+02 0.206E+01 0.827E+00 0.332E+00 0.171E-02 -.537E-03 -.919E-03
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0.233E+02 -.379E+02 -.135E+03 -.249E+02 0.387E+02 0.137E+03 0.160E+01 -.880E+00 -.267E+01 -.190E-03 0.276E-03 0.252E-03
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0.657E+02 0.825E+02 0.157E+03 -.663E+02 -.841E+02 -.158E+03 0.601E+00 0.163E+01 0.111E+01 -.174E-02 0.434E-03 0.143E-02
0.832E+02 0.467E+02 0.161E+03 -.842E+02 -.475E+02 -.163E+03 0.981E+00 0.841E+00 0.172E+01 -.177E-02 0.107E-02 0.123E-02
0.182E+02 0.129E+02 0.305E+02 -.139E+02 -.184E+02 -.291E+02 -.429E+01 0.552E+01 -.134E+01 -.182E-02 0.429E-03 -.292E-03
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0.633E+02 -.391E+01 0.316E+02 -.674E+02 0.586E+01 -.381E+02 0.406E+01 -.194E+01 0.648E+01 0.189E-03 -.582E-03 0.449E-03
0.112E+03 -.490E+02 -.874E+02 -.114E+03 0.500E+02 0.893E+02 0.185E+01 -.100E+01 -.189E+01 0.246E-02 -.139E-02 -.145E-03
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-----------------------------------------------------------------------------------------------
0.923E+01 0.378E+01 0.602E+02 -.284E-13 0.920E-12 -.519E-12 -.924E+01 -.378E+01 -.602E+02 -.172E-01 -.118E-01 -.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60976 6.01998 11.86959 -0.000247 -0.000035 -0.000561
0.30167 6.72269 12.47065 0.000814 -0.002256 0.001927
0.38534 7.99790 11.89306 0.003191 -0.003070 -0.003316
12.77572 8.11192 10.86275 -0.006030 -0.023101 -0.000631
1.30764 8.94252 12.32747 0.009787 0.002411 0.008388
2.12085 8.52949 13.37629 0.006455 0.007012 0.007709
2.04855 7.24694 0.46775 0.003034 0.000768 0.009236
1.14359 6.29197 0.01984 0.004409 -0.004600 0.006927
2.89724 7.22015 1.68723 -0.002642 0.001942 0.006591
3.01276 9.36294 0.74741 -0.003616 -0.002261 -0.001512
3.65719 9.12026 3.11640 0.001796 0.002880 -0.003273
4.59200 10.14422 3.25339 0.010350 0.011382 -0.005443
4.67999 10.86216 4.44761 0.013012 0.011084 -0.006675
3.82704 10.53567 5.49938 0.000592 0.008255 0.012627
2.89961 9.49347 5.37212 -0.007981 0.004633 0.010242
2.81480 8.78685 4.18602 -0.004195 0.001707 0.003761
4.47051 12.34518 7.01725 0.007324 0.008728 0.005911
5.85875 12.44919 7.05549 0.000443 0.001228 0.000793
6.43701 0.04110 7.63265 0.014926 -0.005035 0.001547
5.62652 1.04927 8.15701 -0.007323 -0.006625 -0.004122
4.23427 0.95186 8.07522 -0.006924 -0.002520 0.002142
3.66245 13.36745 7.50322 0.006786 -0.000230 -0.001247
7.18150 2.07966 9.85298 -0.005078 -0.006360 -0.004410
7.29985 3.45205 10.41835 0.000545 0.006222 0.004784
6.34107 4.26383 9.80437 -0.002907 -0.005776 -0.004083
5.65386 3.46225 8.76909 0.000790 -0.003083 0.000549
6.13869 5.59666 10.14970 0.002169 0.008386 -0.003602
7.01485 6.08448 11.11106 -0.001153 -0.006462 -0.001919
7.99305 5.28032 11.70105 0.003354 0.001801 0.005546
8.15994 3.93357 11.39942 0.001658 -0.010284 0.001644
8.84580 6.13747 12.55225 -0.001750 0.008142 0.002239
7.20798 7.47968 11.58861 0.007777 0.010077 0.009654
9.26578 8.59773 12.54240 0.002175 0.000040 -0.006695
10.26628 8.54271 0.04878 0.002091 0.006588 0.004803
11.25139 9.52080 0.08424 0.003902 0.006078 -0.001516
11.22129 10.57733 12.64832 0.001284 0.000404 -0.005193
10.18734 10.67836 11.71751 0.002488 -0.000352 -0.007432
9.21264 9.68718 11.65820 -0.000713 0.004920 -0.004645
12.57789 12.02424 0.42591 0.000030 0.002855 -0.005663
0.44737 12.15783 0.79955 0.001266 -0.001252 0.001414
0.76706 12.56126 2.10196 0.001755 -0.004459 0.002561
13.20805 12.86304 2.99455 -0.003313 0.002514 -0.009143
11.87396 12.83923 2.56486 0.000881 -0.002825 0.000527
11.55369 12.40651 1.29437 0.000683 0.002497 0.001119
12.55687 12.38306 5.28968 0.004082 -0.001008 0.001211
12.60963 13.10041 6.56909 -0.000414 -0.002052 -0.001501
0.19120 0.48422 6.50146 0.003519 0.001668 -0.005534
0.67476 0.53373 5.07710 -0.001217 0.000713 -0.001586
0.60980 1.17784 7.63407 -0.008820 -0.003522 -0.002406
13.31259 0.97300 8.78396 0.002964 -0.006545 -0.001289
12.15181 0.20499 8.76353 -0.005633 0.001530 -0.000557
11.78786 12.95843 7.67575 -0.006364 -0.006179 -0.007710
11.46089 0.30754 10.06160 -0.002917 -0.001615 -0.004006
0.04664 1.49864 10.19656 -0.021616 0.029108 -0.000597
11.92362 1.48265 12.21581 -0.005897 -0.004578 -0.000609
10.57335 1.49526 12.61375 -0.002651 0.001865 0.001180
10.20702 1.94230 0.41171 -0.000321 0.000985 -0.000840
11.17741 2.41000 1.29939 -0.003295 -0.000407 0.004877
12.52327 2.37534 0.92610 -0.001560 -0.000585 -0.002793
12.89722 1.90385 13.14107 -0.002580 -0.001176 -0.005550
9.78103 3.40663 3.06042 -0.000771 0.001416 -0.004603
8.83304 4.05509 2.26128 -0.005394 0.001278 0.001310
7.76959 4.74086 2.85616 -0.006629 -0.001937 -0.001883
7.64070 4.78304 4.24314 0.006915 0.000769 -0.000405
8.58461 4.11731 5.03869 -0.004070 -0.003716 0.000668
9.64248 3.42908 4.45677 -0.004906 0.001461 -0.000741
5.40676 5.41161 5.41406 0.008425 0.009024 -0.004050
5.13263 6.55480 6.36083 -0.002644 -0.004516 -0.005771
6.24220 7.40873 6.34749 -0.005735 -0.001162 -0.003090
7.18546 6.91722 5.31989 -0.002387 -0.010148 -0.004188
6.38766 8.49320 7.20936 -0.006698 0.011626 0.010067
5.31758 8.70661 8.06695 0.001510 0.000009 0.001749
4.16364 7.92153 8.03075 -0.004857 0.003613 0.006978
4.03949 6.81278 7.18964 -0.001000 -0.006559 -0.004603
3.16158 8.55068 8.93916 -0.008201 -0.000695 -0.001635
5.12002 9.81045 9.03802 -0.003088 -0.005991 -0.002889
3.05617 10.84489 10.00653 -0.008614 0.003796 0.005419
1.69181 11.00157 9.73890 -0.019000 0.014670 -0.000486
1.02579 12.17457 10.08731 -0.010403 0.016491 0.002390
1.73047 13.25642 10.62495 -0.001602 -0.007191 0.000765
3.05993 13.05437 11.01297 0.002167 0.001326 -0.002671
3.71451 11.85483 10.72953 0.000076 0.008087 0.001989
1.49258 3.65204 10.04512 0.012670 0.012501 -0.014161
0.09212 3.07596 10.19724 0.002823 -0.021441 0.002168
12.56554 3.60858 9.21114 0.000084 0.009852 -0.006916
12.96201 4.33231 8.13743 0.002839 -0.000105 -0.005461
0.90119 4.55311 7.85881 0.002691 -0.004424 0.000659
1.85791 4.20180 8.74808 0.002252 -0.001078 -0.005369
11.07920 5.91100 7.93189 0.000145 -0.008548 0.007980
10.87138 7.03862 7.01715 0.000038 0.001763 0.001398
11.51440 6.75390 5.80380 0.000998 0.000472 0.003114
12.30012 5.50703 5.98937 -0.000223 -0.008609 0.004250
11.38768 7.58127 4.68988 0.004737 -0.002928 -0.003208
10.63089 8.72902 4.90607 0.001681 -0.002541 0.002851
10.10855 9.05972 6.15844 0.005543 -0.005364 0.004025
10.18731 8.22118 7.25851 -0.008335 0.002852 0.010495
9.33301 10.30950 6.03618 -0.003408 0.009479 0.004403
10.09994 9.71622 3.92875 0.000130 -0.003974 0.008975
8.61709 11.74659 4.15318 -0.001576 0.008691 0.007946
7.82316 11.63842 3.00744 -0.005414 -0.000766 -0.008917
7.03350 12.71247 2.59500 -0.003286 0.003838 -0.001613
7.03890 0.36248 3.34024 0.006749 -0.005559 0.003302
7.87926 0.48484 4.45261 0.008374 -0.002038 0.006320
8.66722 12.95844 4.85419 0.005954 0.006619 0.009805
5.58903 1.72644 1.94640 0.005032 0.005308 0.010973
4.40512 2.46175 2.05636 -0.000722 0.001225 0.005212
3.76142 2.87854 0.89399 -0.002810 0.001521 0.000188
4.27907 2.55685 13.10637 -0.000444 0.006885 -0.003842
5.46046 1.82062 13.02091 -0.007046 -0.001337 -0.000629
6.13454 1.41169 0.70002 0.004691 -0.006467 0.003977
12.06577 6.91404 10.95724 -0.003176 -0.002716 -0.006036
3.39267 8.54046 1.84389 0.005431 0.006969 0.016686
6.18549 2.16144 8.84414 -0.003678 -0.001708 -0.001223
8.41025 7.47463 12.34215 0.006220 0.002136 0.009205
13.38855 13.07963 4.39282 -0.001264 -0.000328 -0.002124
12.28309 1.06032 10.90076 0.001152 0.002124 -0.002566
6.71861 5.66305 4.90400 -0.001655 -0.006452 -0.005853
3.76158 9.72116 9.47154 -0.003984 -0.012296 -0.001782
12.04645 5.07517 7.33733 -0.002055 -0.010333 0.002084
9.30908 10.62615 4.67375 0.003745 -0.007202 -0.011390
3.78941 11.17065 6.71669 0.000164 -0.006310 -0.000878
12.19084 4.89432 12.10869 0.007588 0.008831 0.007241
12.52966 9.01681 10.07773 0.002805 0.000878 0.003886
3.09953 6.29190 2.45514 -0.006997 0.000903 -0.001168
3.31911 10.53613 0.60453 -0.002109 -0.002113 0.000109
12.25059 11.52277 12.64338 -0.004564 -0.005058 -0.003592
7.76642 1.06695 10.19699 -0.006669 0.002663 0.000845
4.79875 3.83585 7.97772 0.004876 0.001410 -0.001870
9.76103 5.77849 13.27558 0.009985 0.000380 0.003513
6.49358 8.44771 11.37436 0.013310 0.001590 -0.008124
10.92726 2.78823 2.61143 -0.004644 0.002070 -0.005505
11.94961 11.34791 5.05042 -0.006064 0.000163 -0.002829
1.50479 1.26863 4.57384 -0.003851 -0.006958 0.003471
10.35705 13.37313 10.31813 -0.012137 -0.004365 -0.000383
2.25854 3.71697 11.01320 0.005286 -0.006203 -0.006441
1.23430 1.01158 10.82795 0.016989 -0.015658 0.008990
4.70556 4.46475 5.12467 -0.002608 -0.003503 0.000229
8.17981 7.47587 4.87767 0.005778 -0.000286 -0.000464
2.02345 8.15066 9.15547 -0.000861 -0.002996 -0.003177
5.93421 10.64881 9.37794 -0.009924 0.003976 -0.005363
6.21267 1.43588 3.14754 0.008660 0.006428 0.002619
10.52525 5.70365 9.01033 0.002427 -0.005633 0.003744
13.04594 4.94185 5.20940 0.004335 -0.005702 -0.004453
8.77844 10.92725 6.94203 0.001547 -0.007668 -0.006746
10.24457 9.73825 2.72140 -0.003784 0.001913 0.000334
1.34838 9.94944 11.91874 -0.000156 0.012295 -0.008552
1.05100 5.30554 0.47413 -0.000273 -0.012212 0.009717
5.22718 10.40952 2.41130 0.007735 0.008068 -0.005817
5.39108 11.68128 4.53797 0.001593 0.001347 -0.000261
2.22372 9.27712 6.20002 0.000551 0.007657 0.001519
2.07612 7.99335 4.07757 -0.013244 -0.000331 -0.001288
6.50594 11.64501 6.71234 -0.002744 0.000044 -0.001181
7.52017 0.09797 7.72435 0.012000 -0.002347 0.003944
3.60653 1.73207 8.49862 -0.001002 0.009182 0.009886
2.58502 13.22435 7.49560 -0.004238 0.002639 -0.005070
5.37673 6.21429 9.67684 0.003121 0.000379 -0.009157
8.93560 3.32561 11.86514 0.003610 0.001567 0.004380
10.29141 7.73209 0.76860 -0.004555 -0.006662 0.005429
12.02412 9.47805 0.85001 0.005114 -0.001726 0.006406
10.14062 11.52870 11.03995 0.012066 0.001087 -0.006388
8.41163 9.77234 10.92526 0.001602 0.008955 -0.018142
1.24520 11.89611 0.10432 -0.006454 -0.001597 0.000146
1.80969 12.59729 2.41921 0.002000 -0.005489 0.001043
11.07750 13.13565 3.24667 -0.005187 0.000366 0.003046
10.51404 12.33854 0.97736 -0.000022 -0.001146 -0.001077
1.47270 1.84121 7.60184 0.006478 0.003703 -0.000451
10.92803 12.28710 7.70978 -0.004958 -0.002707 -0.003105
9.80603 1.12114 11.93848 0.002184 -0.001931 -0.007745
9.15900 1.90205 0.70751 -0.001625 0.003025 -0.005913
13.28204 2.69353 1.64286 -0.001768 0.002387 0.001026
0.48470 1.86522 12.88682 0.007039 -0.001063 0.000879
8.96013 4.09101 1.18256 -0.000977 0.004238 -0.001705
7.05432 5.27827 2.23203 -0.007751 0.003021 -0.003070
8.49672 4.16317 6.12658 -0.000554 -0.000212 0.002553
10.39046 2.92202 5.06841 0.000257 0.003442 -0.002959
7.26113 9.14462 7.21587 0.003624 0.001655 -0.003563
3.14462 6.19465 7.17589 -0.008631 -0.004400 -0.001580
1.11243 10.20047 9.28746 -0.001943 -0.007095 -0.010747
13.42701 12.19921 9.92606 0.004588 -0.001963 -0.000476
3.59368 0.31530 11.52855 -0.008426 0.005946 -0.002872
4.75374 11.73301 11.02197 0.006512 0.008018 0.002293
13.23124 3.37572 11.20691 0.002021 0.008355 0.004242
11.50871 3.44375 9.41760 0.000818 0.000445 0.000196
1.17416 5.03442 6.91927 -0.000581 0.000226 -0.000533
2.91093 4.41593 8.56827 -0.006284 -0.007908 -0.005367
11.81862 7.33139 3.71963 -0.000850 0.001594 0.004287
9.73512 8.46503 8.22039 0.005853 -0.002274 -0.000317
7.79789 10.70112 2.45283 -0.001187 -0.013063 -0.002155
6.37946 12.59870 1.73213 -0.005952 -0.001885 -0.009591
7.87155 1.42155 5.00623 -0.004015 0.006675 -0.001141
9.29751 13.05064 5.73626 0.001255 0.005731 0.008170
4.02089 2.71227 3.04617 0.009848 -0.000902 0.008016
2.84698 3.46846 0.97483 -0.000946 -0.002070 0.009212
5.87650 1.54681 12.05148 -0.001810 -0.011229 -0.009124
7.06961 0.85959 0.61808 0.005372 -0.008425 -0.000932
11.28340 6.66008 10.34530 0.002184 -0.006170 0.003390
3.75815 2.88485 12.20833 0.001998 -0.003831 0.013413
-----------------------------------------------------------------------------------
total drift: -0.030841 -0.011930 0.029509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6335462516 eV
energy without entropy= -1428.6828422523 energy(sigma->0) = -1428.64997825
d Force = 0.4791638E-03[ 0.251E-03, 0.707E-03] d Energy = 0.4873067E-03-0.814E-05
d Force =-0.1333147E+01[-0.133E+01,-0.133E+01] d Ewald =-0.1333148E+01 0.648E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000487 1 .order -0.000479 -0.000707 -0.000251
(g-gl).g = 0.205E-02 g.g = 0.252E-02 gl.gl = 0.289E-02
g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho = 0.178E-03
gamma = 0.70763
trial = 0.26705
opt step = 0.41404 (harmonic = 0.41404) maximal distance =0.00140329
next E = -1428.633607 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4109374E-04 (-0.2408927E-02)
number of electron 692.0000088 magnetization
augmentation part 29.5054685 magnetization
free energy = -0.142863358945E+04 energy without entropy= -0.142868285229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.4475865E-04 (-0.5698858E-04)
number of electron 692.0000088 magnetization
augmentation part 29.5055472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
0.9639
free energy = -0.142863363421E+04 energy without entropy= -0.142868284471E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) : 0.3687193E-05 (-0.1458831E-05)
number of electron 692.0000088 magnetization
augmentation part 29.5055472 magnetization
free energy = -0.142863363052E+04 energy without entropy= -0.142868284019E+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 -55.2426 3 -55.2594 4 -57.1724 5 -55.1037
6 -55.3086 7 -55.3257 8 -55.2085 9 -57.2485 10 -57.2688
11 -55.3599 12 -54.4415 13 -54.3234 14 -55.8746 15 -54.3780
16 -54.4937 17 -55.6904 18 -54.2657 19 -54.3661 20 -55.4145
21 -54.4187 22 -54.2563 23 -57.4383 24 -55.5448 25 -55.5412
26 -57.4772 27 -55.4434 28 -55.5496 29 -55.5156 30 -55.3644
31 -57.4131 32 -57.4631 33 -55.3358 34 -54.1380 35 -54.0880
36 -55.4474 37 -53.8991 38 -54.1569 39 -55.5906 40 -54.1571
41 -54.3227 42 -55.2707 43 -54.2830 44 -54.1429 45 -57.3192
46 -55.3463 47 -55.4271 48 -57.3117 49 -55.2948 50 -55.4946
51 -55.2682 52 -55.2142 53 -56.9559 54 -57.5084 55 -55.3910
56 -54.2224 57 -54.3094 58 -55.7186 59 -54.1965 60 -54.2923
61 -55.9961 62 -54.4017 63 -54.5753 64 -55.4204 65 -54.6797
66 -54.5233 67 -57.2352 68 -55.4090 69 -55.4062 70 -57.2935
71 -55.2463 72 -55.3507 73 -55.3986 74 -55.3287 75 -57.3366
76 -57.1893 77 -55.3259 78 -54.1873 79 -54.2417 80 -55.7690
81 -54.1535 82 -54.2012 83 -56.4614 84 -55.0490 85 -55.0486
86 -56.0612 87 -55.1927 88 -54.6320 89 -57.8804 90 -55.6120
91 -55.6190 92 -57.7323 93 -55.4260 94 -55.4534 95 -55.4355
96 -55.4129 97 -57.3615 98 -57.3081 99 -55.4630 100 -54.5581
101 -54.4456 102 -55.8806 103 -54.3312 104 -54.5350 105 -55.4795
106 -53.8073 107 -53.8662 108 -53.6679 109 -53.9941 110 -54.0625
111 -70.2719 112 -70.6243 113 -70.9206 114 -70.8845 115 -70.6978
116 -70.5739 117 -70.6045 118 -70.7083 119 -71.2001 120 -70.8111
121 -77.2624 122 -75.8461 123 -75.8186 124 -75.9481 125 -76.0054
126 -76.8720 127 -76.1093 128 -76.1983 129 -76.1533 130 -76.1655
131 -77.3109 132 -76.0968 133 -75.9466 134 -75.5376 135 -75.7640
136 -77.1970 137 -75.8667 138 -76.0272 139 -76.0204 140 -75.8954
141 -77.1451 142 -76.6967 143 -76.4545 144 -76.0730 145 -75.9982
146 -37.9669 147 -38.1184 148 -37.6268 149 -37.6327 150 -37.7532
151 -37.7700 152 -37.4816 153 -37.5163 154 -37.7554 155 -37.6562
156 -38.4151 157 -38.2251 158 -37.2976 159 -37.4216 160 -36.9680
161 -37.2932 162 -37.3437 163 -37.4341 164 -37.5905 165 -37.4525
166 -38.2989 167 -38.1291 168 -37.2570 169 -37.7284 170 -37.4215
171 -37.4491 172 -37.6334 173 -37.7336 174 -38.0389 175 -37.8729
176 -38.1857 177 -38.2756 178 -37.2803 179 -37.6871 180 -37.3830
181 -37.2138 182 -37.8840 183 -38.1215 184 -38.1906 185 -37.7478
186 -38.3358 187 -38.3707 188 -37.7175 189 -37.7616 190 -37.6147
191 -37.8249 192 -36.8999 193 -37.0558 194 -37.3513 195 -37.5893
196 -39.8487 197 -36.8232
E-fermi : -0.4079 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9894 2.00000
2 -22.6605 2.00000
3 -22.6487 2.00000
4 -22.6295 2.00000
5 -22.6183 2.00000
6 -22.5806 2.00000
7 -22.5620 2.00000
8 -22.5376 2.00000
9 -22.4705 2.00000
10 -22.4452 2.00000
11 -22.4049 2.00000
12 -22.3971 2.00000
13 -22.3559 2.00000
14 -22.2864 2.00000
15 -22.2241 2.00000
16 -22.1085 2.00000
17 -22.0930 2.00000
18 -21.9840 2.00000
19 -21.9317 2.00000
20 -21.8947 2.00000
21 -21.8880 2.00000
22 -21.8739 2.00000
23 -21.8003 2.00000
24 -21.7405 2.00000
25 -21.4996 2.00000
26 -20.2733 2.00000
27 -19.9543 2.00000
28 -19.8912 2.00000
29 -19.8774 2.00000
30 -19.7732 2.00000
31 -19.7334 2.00000
32 -19.7295 2.00000
33 -19.6960 2.00000
34 -19.6539 2.00000
35 -19.3826 2.00000
36 -18.1641 2.00000
37 -18.1069 2.00000
38 -17.9774 2.00000
39 -17.9358 2.00000
40 -17.7529 2.00000
41 -17.2830 2.00000
42 -17.1340 2.00000
43 -17.1173 2.00000
44 -16.9794 2.00000
45 -16.9083 2.00000
46 -16.8499 2.00000
47 -16.7682 2.00000
48 -16.6919 2.00000
49 -16.5949 2.00000
50 -16.4124 2.00000
51 -16.0239 2.00000
52 -15.9583 2.00000
53 -15.8635 2.00000
54 -15.7576 2.00000
55 -15.6239 2.00000
56 -15.3636 2.00000
57 -15.2729 2.00000
58 -15.2563 2.00000
59 -15.0727 2.00000
60 -15.0098 2.00000
61 -14.9901 2.00000
62 -14.7845 2.00000
63 -14.7554 2.00000
64 -14.7262 2.00000
65 -14.4259 2.00000
66 -14.3390 2.00000
67 -14.2912 2.00000
68 -14.2186 2.00000
69 -14.1999 2.00000
70 -14.1777 2.00000
71 -14.0861 2.00000
72 -14.0339 2.00000
73 -13.9925 2.00000
74 -13.9713 2.00000
75 -13.9289 2.00000
76 -13.8713 2.00000
77 -13.7181 2.00000
78 -13.6529 2.00000
79 -13.4964 2.00000
80 -13.3927 2.00000
81 -13.0462 2.00000
82 -12.9249 2.00000
83 -12.8839 2.00000
84 -12.7904 2.00000
85 -12.6665 2.00000
86 -12.5690 2.00000
87 -12.5521 2.00000
88 -12.5120 2.00000
89 -12.4528 2.00000
90 -12.2917 2.00000
91 -12.1740 2.00000
92 -12.0030 2.00000
93 -11.9710 2.00000
94 -11.7449 2.00000
95 -11.7030 2.00000
96 -11.6235 2.00000
97 -11.4650 2.00000
98 -11.4529 2.00000
99 -11.3265 2.00000
100 -11.2097 2.00000
101 -11.1686 2.00000
102 -11.0746 2.00000
103 -11.0445 2.00000
104 -10.9947 2.00000
105 -10.9752 2.00000
106 -10.8993 2.00000
107 -10.8376 2.00000
108 -10.6928 2.00000
109 -10.6513 2.00000
110 -10.5744 2.00000
111 -10.5511 2.00000
112 -10.5335 2.00000
113 -10.4243 2.00000
114 -10.3813 2.00000
115 -10.3384 2.00000
116 -10.2708 2.00000
117 -10.2697 2.00000
118 -10.2051 2.00000
119 -10.1886 2.00000
120 -10.1064 2.00000
121 -10.0593 2.00000
122 -10.0096 2.00000
123 -9.9239 2.00000
124 -9.8043 2.00000
125 -9.7151 2.00000
126 -9.5758 2.00000
127 -9.4768 2.00000
128 -9.4218 2.00000
129 -9.3336 2.00000
130 -9.2221 2.00000
131 -9.1761 2.00000
132 -9.1181 2.00000
133 -9.0989 2.00000
134 -9.0458 2.00000
135 -8.9536 2.00000
136 -8.8639 2.00000
137 -8.8197 2.00000
138 -8.8037 2.00000
139 -8.7907 2.00000
140 -8.7109 2.00000
141 -8.6975 2.00000
142 -8.4690 2.00000
143 -8.4048 2.00000
144 -8.3509 2.00000
145 -8.2868 2.00000
146 -8.1416 2.00000
147 -8.1068 2.00000
148 -8.0830 2.00000
149 -8.0106 2.00000
150 -7.9042 2.00000
151 -7.8627 2.00000
152 -7.8442 2.00000
153 -7.7978 2.00000
154 -7.7838 2.00000
155 -7.7098 2.00000
156 -7.6697 2.00000
157 -7.6258 2.00000
158 -7.5755 2.00000
159 -7.5290 2.00000
160 -7.4243 2.00000
161 -7.3920 2.00000
162 -7.3449 2.00000
163 -7.2973 2.00000
164 -7.2155 2.00000
165 -7.1968 2.00000
166 -7.1612 2.00000
167 -7.1420 2.00000
168 -7.1232 2.00000
169 -7.1169 2.00000
170 -7.0996 2.00000
171 -7.0577 2.00000
172 -7.0352 2.00000
173 -7.0235 2.00000
174 -7.0038 2.00000
175 -6.9642 2.00000
176 -6.9373 2.00000
177 -6.9131 2.00000
178 -6.8896 2.00000
179 -6.8560 2.00000
180 -6.8226 2.00000
181 -6.8135 2.00000
182 -6.7971 2.00000
183 -6.7493 2.00000
184 -6.7416 2.00000
185 -6.6910 2.00000
186 -6.6877 2.00000
187 -6.6621 2.00000
188 -6.6382 2.00000
189 -6.5901 2.00000
190 -6.5724 2.00000
191 -6.5252 2.00000
192 -6.4801 2.00000
193 -6.4606 2.00000
194 -6.4412 2.00000
195 -6.3998 2.00000
196 -6.3835 2.00000
197 -6.3783 2.00000
198 -6.3565 2.00000
199 -6.3375 2.00000
200 -6.2968 2.00000
201 -6.2705 2.00000
202 -6.2282 2.00000
203 -6.1976 2.00000
204 -6.1825 2.00000
205 -6.1472 2.00000
206 -6.1292 2.00000
207 -6.1036 2.00000
208 -6.1002 2.00000
209 -6.0525 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 -3785.48875 160.77632 -2980.86406 -191.69385 2258.29754 1123.72867
Hartree 6032.98413 9698.87376 6521.41909 -314.68787 1152.98549 213.46390
E(xc) -2772.45687 -2774.09623 -2772.05934 0.98740 5.78596 4.88280
Local -10879.85227-18579.28712-12229.65909 533.08599 -3340.35047 -1257.78417
n-local -1259.82459 -1258.57711 -1257.79480 -8.21805 0.07795 -5.15307
augment 137.08759 139.38033 140.82326 -0.35665 2.28811 0.25069
Kinetic 11611.22809 11699.71087 11662.80681 -16.70419 -80.59943 -75.18722
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5082916 -17.4047933 -19.5137581 2.4127727 -1.5148472 4.2016054
in kB -13.3751826 -11.3511302 -12.7265636 1.5735721 -0.9879593 2.7402204
external PRESSURE = -12.4842921 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.680E+02 -.671E+01 -.526E+02 0.737E+02 0.604E+01 0.541E+02 -.576E+01 0.686E+00 -.155E+01 -.201E-03 -.125E-03 0.274E-03
0.660E+01 -.260E+02 -.577E+02 -.830E+01 0.277E+02 0.629E+02 0.171E+01 -.166E+01 -.518E+01 0.318E-03 -.183E-03 -.214E-04
0.732E+02 0.116E+02 -.634E-01 -.789E+02 -.124E+02 0.121E+01 0.572E+01 0.795E+00 -.114E+01 -.139E-03 -.182E-03 0.213E-03
-.339E+02 -.270E+02 0.652E+02 0.355E+02 0.295E+02 -.703E+02 -.153E+01 -.250E+01 0.514E+01 0.117E-03 0.187E-03 -.582E-04
-.412E+02 -.188E+02 0.141E+02 0.470E+02 0.199E+02 -.151E+02 -.576E+01 -.110E+01 0.989E+00 0.839E-05 0.345E-03 0.217E-03
-.405E+02 0.218E+02 0.636E+02 0.428E+02 -.232E+02 -.689E+02 -.231E+01 0.136E+01 0.525E+01 0.180E-03 0.104E-03 -.156E-03
0.242E+02 -.179E+02 -.568E+02 -.266E+02 0.193E+02 0.620E+02 0.241E+01 -.137E+01 -.522E+01 0.380E-04 -.554E-04 0.103E-03
0.229E+02 0.498E+02 0.551E+02 -.230E+02 -.549E+02 -.582E+02 0.725E-01 0.504E+01 0.301E+01 -.163E-03 -.486E-03 -.294E-03
0.381E+02 0.213E+02 0.617E+02 -.416E+02 -.220E+02 -.663E+02 0.352E+01 0.622E+00 0.464E+01 -.549E-03 -.622E-03 -.274E-03
-.594E+00 -.468E+02 -.370E+02 0.517E+00 0.518E+02 0.400E+02 0.738E-01 -.507E+01 -.295E+01 -.152E-03 0.374E-03 0.337E-03
-.275E+02 -.339E+02 -.468E+02 0.308E+02 0.344E+02 0.516E+02 -.334E+01 -.480E+00 -.478E+01 0.228E-03 0.310E-03 -.512E-04
0.378E+02 -.164E+02 -.447E+02 -.398E+02 0.177E+02 0.500E+02 0.207E+01 -.138E+01 -.534E+01 -.650E-03 0.484E-03 -.157E-03
0.441E+02 -.301E+02 -.179E+02 -.489E+02 0.332E+02 0.184E+02 0.480E+01 -.313E+01 -.448E+00 -.247E-03 0.262E-03 -.572E-03
-.142E+02 0.258E+02 0.249E+02 0.164E+02 -.273E+02 -.300E+02 -.220E+01 0.149E+01 0.509E+01 0.258E-04 0.226E-03 -.240E-03
-.397E+02 0.360E+02 0.209E+02 0.447E+02 -.389E+02 -.214E+02 -.494E+01 0.293E+01 0.497E+00 0.102E-03 0.926E-04 -.348E-03
0.556E+02 0.283E+01 0.315E+02 -.611E+02 -.469E+01 -.358E+02 0.557E+01 0.185E+01 0.432E+01 0.339E-03 0.747E-03 0.254E-03
0.989E+01 -.185E+02 0.174E+02 -.128E+02 0.203E+02 -.222E+02 0.291E+01 -.184E+01 0.484E+01 -.161E-03 0.197E-03 -.158E-03
-----------------------------------------------------------------------------------------------
0.924E+01 0.372E+01 0.601E+02 0.830E-12 0.182E-11 -.121E-12 -.928E+01 -.373E+01 -.601E+02 0.368E-02 0.107E-02 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60997 6.01985 11.86971 -0.005951 -0.009323 0.000242
0.30177 6.72248 12.47078 0.001323 0.004255 -0.001174
0.38538 7.99779 11.89308 0.008261 -0.003931 0.001481
12.77585 8.11180 10.86283 -0.005908 -0.026315 0.002001
1.30770 8.94248 12.32753 0.007717 -0.001327 0.008044
2.12089 8.52961 13.37642 0.003122 0.002962 0.005622
2.04853 7.24703 0.46794 0.000456 0.000271 0.007441
1.14364 6.29193 0.01999 0.006441 0.001628 0.006104
2.89706 7.22023 1.68736 0.001294 -0.001832 0.015233
3.01271 9.36306 0.74739 -0.000898 -0.000912 0.003588
3.65727 9.12067 3.11670 -0.008407 -0.011654 -0.017862
4.59197 10.14435 3.25341 0.016696 0.018076 -0.004174
4.67986 10.86217 4.44778 0.031421 0.024575 -0.017348
3.82716 10.53585 5.49928 0.000666 0.016013 0.027504
2.89989 9.49393 5.37207 -0.026315 -0.004015 0.025027
2.81477 8.78724 4.18625 -0.003351 -0.000792 -0.002087
4.47054 12.34526 7.01730 0.015561 0.015994 0.007700
5.85900 12.44933 7.05554 -0.013951 0.005782 0.003058
6.43714 0.04115 7.63285 0.015803 -0.001819 0.003308
5.62659 1.04932 8.15723 -0.012639 -0.011399 -0.006766
4.23426 0.95193 8.07536 -0.000873 -0.002917 0.001746
3.66243 13.36762 7.50321 0.012797 -0.002780 -0.002447
7.18141 2.07945 9.85305 -0.000470 -0.005222 0.000897
7.29995 3.45191 10.41846 -0.004738 0.006572 -0.000175
6.34118 4.26373 9.80433 -0.000594 -0.003093 -0.000670
5.65395 3.46215 8.76918 -0.000669 0.001327 0.000532
6.13887 5.59665 10.14957 0.002163 0.007222 -0.005111
7.01495 6.08464 11.11091 0.000600 -0.007239 -0.000562
7.99304 5.28043 11.70094 0.005472 -0.002918 0.005788
8.15994 3.93352 11.39939 0.001114 -0.004348 0.003543
8.84585 6.13751 12.55220 -0.004829 0.004092 -0.001698
7.20821 7.47988 11.58856 0.001540 0.010017 0.003246
9.26577 8.59773 12.54221 0.004622 -0.001492 -0.002046
10.26620 8.54278 0.04870 0.000984 0.006400 0.003102
11.25131 9.52085 0.08419 0.004943 0.002275 0.003066
11.22126 10.57725 12.64830 0.002963 0.005536 -0.008041
10.18746 10.67826 11.71738 0.001018 -0.002532 -0.008166
9.21272 9.68705 11.65805 -0.000045 0.009893 -0.009912
12.57785 12.02424 0.42587 0.001795 0.002208 -0.004086
0.44738 12.15772 0.79960 -0.000737 -0.001933 -0.001360
0.76707 12.56115 2.10196 -0.001731 -0.004746 0.001036
13.20800 12.86298 2.99446 -0.003421 0.002661 -0.008220
11.87385 12.83920 2.56485 0.006066 -0.003662 -0.001455
11.55367 12.40648 1.29437 -0.003113 0.001750 -0.001276
12.55678 12.38300 5.28961 0.005093 0.001213 -0.000245
12.60953 13.10043 6.56898 -0.000977 -0.003002 -0.001669
0.19112 0.48419 6.50129 0.003530 0.003161 0.000824
0.67470 0.53361 5.07713 0.007043 0.006903 -0.011187
0.60972 1.17779 7.63403 -0.009450 -0.003644 -0.004879
13.31249 0.97309 8.78390 0.004489 -0.008575 -0.002125
12.15188 0.20489 8.76346 -0.009773 0.002128 0.001042
11.78781 12.95841 7.67567 -0.004852 -0.005584 -0.008564
11.46080 0.30742 10.06154 0.005401 0.001745 -0.005718
0.04657 1.49858 10.19654 -0.022709 0.033603 -0.000317
11.92356 1.48259 12.21586 -0.003528 -0.005357 -0.005661
10.57330 1.49523 12.61364 -0.000629 0.003591 0.004482
10.20703 1.94236 0.41161 -0.005669 -0.000130 -0.002194
11.17730 2.41004 1.29931 -0.000589 -0.000384 0.003103
12.52319 2.37534 0.92602 -0.000571 -0.000135 -0.001058
12.89723 1.90380 13.14103 -0.004375 -0.000350 -0.002733
9.78092 3.40667 3.06030 -0.002690 0.002661 -0.000696
8.83290 4.05517 2.26126 -0.006361 0.001489 -0.000562
7.76942 4.74090 2.85618 -0.003885 -0.003142 0.000446
7.64057 4.78309 4.24318 0.006867 -0.000089 -0.002530
8.58444 4.11736 5.03872 -0.000673 -0.005453 -0.000906
9.64236 3.42919 4.45672 -0.004808 0.000979 -0.002706
5.40654 5.41149 5.41397 0.022864 0.025311 0.000453
5.13251 6.55471 6.36070 -0.001835 -0.000019 -0.003106
6.24206 7.40870 6.34746 -0.005089 -0.000314 -0.003120
7.18540 6.91724 5.31992 -0.012632 -0.016678 0.000132
6.38760 8.49325 7.20932 -0.011455 0.008129 0.010231
5.31757 8.70671 8.06696 -0.003000 -0.001230 0.002112
4.16352 7.92164 8.03077 0.000984 0.000205 0.001664
4.03947 6.81279 7.18956 -0.003584 -0.004110 -0.001504
3.16154 8.55070 8.93906 -0.015197 -0.003612 -0.000516
5.11986 9.81063 9.03804 -0.002563 -0.011131 -0.007538
3.05609 10.84488 10.00644 -0.016778 0.006946 0.004948
1.69158 11.00170 9.73878 -0.012075 0.011932 -0.000339
1.02568 12.17475 10.08723 -0.010885 0.010420 -0.000038
1.73037 13.25640 10.62484 0.000782 -0.001438 0.003433
3.05983 13.05441 11.01288 0.000299 -0.001295 -0.005232
3.71439 11.85487 10.72943 0.001363 0.006678 0.000906
1.49281 3.65195 10.04489 0.002188 0.007558 -0.014222
0.09208 3.07598 10.19724 0.005793 -0.020050 -0.002897
12.56550 3.60870 9.21097 0.004127 0.006295 -0.001607
12.96199 4.33238 8.13729 0.001259 -0.003121 -0.001896
0.90104 4.55307 7.85876 0.009820 -0.001705 -0.004096
1.85787 4.20168 8.74795 0.004760 0.000436 -0.011122
11.07931 5.91091 7.93192 -0.004283 -0.005689 0.011645
10.87145 7.03866 7.01722 0.001241 -0.002020 0.003800
11.51450 6.75379 5.80390 -0.001809 0.005503 0.002852
12.30013 5.50689 5.98937 -0.004093 -0.004954 0.007768
11.38769 7.58126 4.69006 0.002910 0.000352 -0.004788
10.63084 8.72912 4.90608 0.003671 -0.008038 0.011643
10.10856 9.05973 6.15867 0.004376 -0.001087 -0.005444
10.18731 8.22119 7.25868 -0.004917 0.001628 0.004293
9.33288 10.30958 6.03611 -0.007006 0.011003 0.022300
10.09985 9.71631 3.92879 0.003299 -0.009759 0.016903
8.61705 11.74647 4.15338 -0.007169 0.011415 -0.001033
7.82305 11.63843 3.00745 0.001399 -0.005327 -0.001226
7.03353 12.71237 2.59489 0.000607 0.009886 0.007408
7.03906 0.36241 3.34021 0.009774 -0.005559 0.006954
7.87947 0.48481 4.45275 0.002902 -0.009970 -0.005018
8.66725 12.95828 4.85431 0.006656 0.008718 0.011826
5.58922 1.72640 1.94635 0.004535 0.004732 0.019498
4.40542 2.46163 2.05645 -0.006603 0.005017 0.013691
3.76158 2.87847 0.89423 -0.004269 0.002587 -0.001354
4.27919 2.55673 13.10655 -0.006071 0.009654 -0.005996
5.46041 1.82047 13.02102 -0.004927 -0.003366 0.000072
6.13447 1.41156 0.70023 0.013379 -0.011227 -0.007598
12.06594 6.91392 10.95739 -0.004884 -0.006987 -0.006057
3.39258 8.54053 1.84399 0.007615 0.012261 0.022969
6.18543 2.16139 8.84436 -0.003055 -0.004763 -0.001277
8.41027 7.47461 12.34218 0.006970 0.006733 0.009834
13.38853 13.07953 4.39269 -0.001207 0.000873 0.002966
12.28300 1.06033 10.90072 0.000012 0.000610 -0.002413
6.71852 5.66304 4.90398 -0.003739 -0.005448 -0.005205
3.76140 9.72116 9.47147 -0.003072 -0.010244 -0.000640
12.04635 5.07503 7.33733 -0.001148 -0.009843 -0.001552
9.30905 10.62607 4.67380 -0.000303 -0.003272 -0.009629
3.78959 11.17088 6.71684 -0.001882 -0.012908 -0.007676
12.19100 4.89404 12.10886 0.012012 0.018115 0.005548
12.52976 9.01667 10.07792 0.001968 0.004701 0.000593
3.09939 6.29191 2.45538 -0.009770 0.007547 -0.005258
3.31913 10.53627 0.60456 -0.003017 -0.004904 0.000127
12.25060 11.52276 12.64336 -0.005866 -0.006455 -0.003214
7.76637 1.06672 10.19709 -0.009727 0.004722 -0.000288
4.79890 3.83588 7.97780 0.004730 0.000702 -0.002968
9.76107 5.77830 13.27535 0.013088 0.001135 0.005484
6.49396 8.44804 11.37385 0.019107 -0.001883 -0.008147
10.92710 2.78831 2.61126 -0.003894 0.002388 -0.003918
11.94951 11.34790 5.05033 -0.007123 -0.001006 -0.002839
1.50491 1.26855 4.57381 -0.010402 -0.013371 0.008089
10.35707 13.37297 10.31798 -0.017295 -0.006757 0.000895
2.25881 3.71664 11.01284 0.011159 -0.007380 -0.002667
1.23422 1.01160 10.82792 0.017182 -0.017432 0.008579
4.70555 4.46482 5.12471 -0.014596 -0.019340 -0.004853
8.17968 7.47580 4.87790 0.015747 0.005027 -0.004205
2.02335 8.15046 9.15524 0.003227 -0.000369 -0.004059
5.93397 10.64905 9.37780 -0.009275 0.007282 -0.004194
6.21296 1.43590 3.14751 0.009252 0.007039 0.003321
10.52540 5.70358 9.01046 0.004389 -0.005115 0.001446
13.04595 4.94178 5.20949 0.007227 -0.008564 -0.007437
8.77818 10.92742 6.94216 0.007654 -0.014997 -0.019842
10.24459 9.73822 2.72159 -0.003424 0.003305 -0.009226
1.34851 9.94931 11.91880 -0.000497 0.014906 -0.009996
1.05105 5.30570 0.47424 -0.000380 -0.017853 0.012746
5.22726 10.40956 2.41124 0.005594 0.007726 -0.002559
5.39128 11.68143 4.53794 -0.005192 -0.005747 0.000086
2.22383 9.27762 6.20026 0.006778 0.009903 -0.005787
2.07608 7.99368 4.07776 -0.012282 0.001247 -0.000648
6.50585 11.64520 6.71241 0.003122 -0.005343 -0.003398
7.52026 0.09822 7.72477 0.012567 -0.003166 0.003524
3.60681 1.73219 8.49885 -0.003842 0.010717 0.010653
2.58515 13.22441 7.49542 -0.009035 0.002784 -0.004704
5.37702 6.21434 9.67668 0.001882 0.000555 -0.010248
8.93546 3.32552 11.86509 0.006032 0.000880 0.006322
10.29125 7.73205 0.76836 -0.004093 -0.006951 0.006780
12.02402 9.47809 0.85002 0.004334 -0.001617 0.005708
10.14091 11.52862 11.03985 0.011441 0.000964 -0.007122
8.41189 9.77224 10.92486 0.002330 0.008479 -0.016824
1.24509 11.89588 0.10426 -0.006103 -0.001268 0.000851
1.80962 12.59716 2.41915 0.004950 -0.005384 0.002546
11.07753 13.13567 3.24661 -0.008004 0.001146 0.005256
10.51396 12.33848 0.97732 0.001945 -0.000907 -0.000459
1.47262 1.84112 7.60184 0.007440 0.004338 -0.000707
10.92800 12.28707 7.70959 -0.005466 -0.002948 -0.002379
9.80608 1.12117 11.93834 0.000351 -0.002684 -0.008793
9.15894 1.90212 0.70737 -0.000129 0.003241 -0.006257
13.28192 2.69355 1.64289 -0.002244 0.002100 0.000079
0.48471 1.86522 12.88686 0.007315 -0.001371 0.000312
8.96000 4.09113 1.18252 -0.001373 0.004305 -0.000982
7.05421 5.27838 2.23220 -0.009525 0.004057 -0.004952
8.49667 4.16322 6.12659 -0.000912 -0.000116 0.003284
10.39042 2.92212 5.06825 0.000182 0.003426 -0.002232
7.26090 9.14468 7.21594 0.007628 0.003631 -0.004470
3.14460 6.19464 7.17584 -0.008781 -0.004131 -0.001367
1.11236 10.20048 9.28727 -0.002462 -0.005556 -0.010066
13.42698 12.19940 9.92597 0.002295 -0.001592 -0.000694
3.59344 0.31539 11.52832 -0.006422 0.007899 -0.001150
4.75366 11.73290 11.02170 0.006311 0.009083 0.002994
13.23132 3.37593 11.20684 0.001485 0.008140 0.005145
11.50877 3.44382 9.41746 -0.001762 0.000341 0.000288
1.17411 5.03445 6.91909 -0.001790 -0.002122 0.004063
2.91098 4.41564 8.56796 -0.008838 -0.007967 -0.005298
11.81852 7.33142 3.71979 0.000018 0.000961 0.002942
9.73513 8.46509 8.22033 0.003594 -0.001770 0.005699
7.79801 10.70101 2.45311 -0.002236 -0.013725 -0.003923
6.37957 12.59875 1.73227 -0.010640 -0.003152 -0.016582
7.87161 1.42140 5.00613 -0.003171 0.012790 0.003245
9.29757 13.05043 5.73636 0.001376 0.005777 0.008665
4.02123 2.71218 3.04652 0.012601 -0.002674 0.001238
2.84710 3.46846 0.97521 0.001259 -0.003460 0.008800
5.87633 1.54657 12.05151 -0.002089 -0.011159 -0.007152
7.06964 0.85931 0.61799 0.000299 -0.005401 0.000653
11.28355 6.65980 10.34547 0.002941 -0.005495 0.003683
3.75806 2.88480 12.20857 0.003705 -0.004883 0.015242
-----------------------------------------------------------------------------------
total drift: -0.029625 -0.013028 0.021264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6336305206 eV
energy without entropy= -1428.6828401876 energy(sigma->0) = -1428.65003374
d Force = 0.8029617E-04[ 0.224E-04, 0.138E-03] d Energy = 0.8426896E-04-0.397E-05
d Force =-0.7344478E+00[-0.735E+00,-0.734E+00] d Ewald =-0.7344476E+00-0.257E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2990022E-03 (-0.6218463E-02)
number of electron 692.0000088 magnetization
augmentation part 29.5053914 magnetization
free energy = -0.142863393321E+04 energy without entropy= -0.142868316533E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1087541E-03 (-0.1382042E-03)
number of electron 692.0000088 magnetization
augmentation part 29.5054414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9355
0.9355
free energy = -0.142863404196E+04 energy without entropy= -0.142868330357E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.8125593E-05 (-0.3824526E-05)
number of electron 692.0000088 magnetization
augmentation part 29.5054414 magnetization
free energy = -0.142863403384E+04 energy without entropy= -0.142868329552E+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 -55.2427 3 -55.2596 4 -57.1717 5 -55.1042
6 -55.3090 7 -55.3259 8 -55.2087 9 -57.2486 10 -57.2689
11 -55.3592 12 -54.4416 13 -54.3231 14 -55.8747 15 -54.3772
16 -54.4936 17 -55.6906 18 -54.2662 19 -54.3668 20 -55.4146
21 -54.4191 22 -54.2571 23 -57.4385 24 -55.5441 25 -55.5406
26 -57.4770 27 -55.4429 28 -55.5488 29 -55.5153 30 -55.3641
31 -57.4129 32 -57.4636 33 -55.3358 34 -54.1376 35 -54.0878
36 -55.4474 37 -53.8987 38 -54.1571 39 -55.5906 40 -54.1569
41 -54.3226 42 -55.2706 43 -54.2829 44 -54.1428 45 -57.3186
46 -55.3462 47 -55.4268 48 -57.3121 49 -55.2946 50 -55.4945
51 -55.2684 52 -55.2143 53 -56.9558 54 -57.5078 55 -55.3908
56 -54.2221 57 -54.3090 58 -55.7188 59 -54.1961 60 -54.2923
61 -55.9964 62 -54.4018 63 -54.5754 64 -55.4209 65 -54.6799
66 -54.5233 67 -57.2346 68 -55.4092 69 -55.4063 70 -57.2930
71 -55.2465 72 -55.3506 73 -55.3984 74 -55.3290 75 -57.3366
76 -57.1891 77 -55.3251 78 -54.1874 79 -54.2409 80 -55.7681
81 -54.1526 82 -54.2009 83 -56.4614 84 -55.0492 85 -55.0487
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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 -3785.30703 161.34124 -2981.23669 -191.22391 2258.18535 1123.96783
Hartree 6033.36839 9699.28481 6520.99852 -314.26967 1152.88022 213.77409
E(xc) -2772.45623 -2774.09228 -2772.05632 0.98799 5.78602 4.88282
Local -10880.46440-18580.25294-12228.85401 532.18652 -3340.12492 -1258.37595
n-local -1259.81441 -1258.57891 -1257.79119 -8.21276 0.08319 -5.15172
augment 137.08910 139.37949 140.82453 -0.35664 2.28911 0.25091
Kinetic 11611.24309 11699.63949 11662.77360 -16.71975 -80.63064 -75.16330
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5271044 -17.4647099 -19.5271744 2.3917880 -1.5316651 4.1846865
in kB -13.3874520 -11.3902069 -12.7353135 1.5598862 -0.9989277 2.7291862
external PRESSURE = -12.5043241 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 13.538092910 0.000000000 0.000000000 0.073865648 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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-----------------------------------------------------------------------------------------------
0.925E+01 0.374E+01 0.601E+02 -.284E-13 0.203E-12 0.611E-12 -.927E+01 -.380E+01 -.602E+02 -.809E-02 0.505E-01 0.726E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61018 6.01953 11.86988 -0.000387 0.002436 0.000014
0.30194 6.72227 12.47094 0.004170 0.008581 -0.001615
0.38556 7.99758 11.89312 0.010486 -0.007573 0.006143
12.77596 8.11127 10.86297 -0.004217 -0.007901 -0.006289
1.30789 8.94241 12.32772 0.002212 0.003207 0.000001
2.12098 8.52983 13.37669 -0.000448 -0.006409 0.004862
2.04850 7.24716 0.46830 -0.000327 0.001746 0.005571
1.14381 6.29191 0.02028 0.005084 0.002058 0.005711
2.89683 7.22032 1.68775 0.003841 0.009487 0.013071
3.01263 9.36321 0.74743 0.004983 -0.000893 0.014636
3.65726 9.12107 3.11687 -0.008581 -0.009726 -0.012269
4.59216 10.14479 3.25336 0.012063 0.013329 -0.001473
4.68013 10.86253 4.44776 0.023481 0.019216 -0.012677
3.82734 10.53632 5.49954 0.003039 0.011560 0.015275
2.89989 9.49450 5.37234 -0.020925 -0.002161 0.018697
2.81467 8.78776 4.18653 -0.003669 -0.002273 -0.003630
4.47081 12.34561 7.01747 0.010705 0.009815 0.004059
5.85915 12.44961 7.05566 -0.008411 0.004535 0.004172
6.43754 0.04120 7.63317 0.005208 0.002365 0.003119
5.62651 1.04923 8.15743 -0.004932 -0.012114 -0.006609
4.23423 0.95198 8.07557 0.001231 0.001776 0.003192
3.66258 13.36782 7.50316 0.003783 -0.002904 -0.001391
7.18129 2.07910 9.85314 -0.001083 0.007781 0.004345
7.30003 3.45181 10.41860 -0.008550 0.000185 -0.005341
6.34131 4.26355 9.80427 0.000401 0.006171 0.003476
5.65407 3.46203 8.76931 -0.000687 0.002540 -0.000159
6.13915 5.59675 10.14932 0.002837 -0.000671 -0.006553
7.01509 6.08476 11.11070 0.003642 -0.001999 0.004493
7.99312 5.28055 11.70088 0.005297 -0.008282 0.003820
8.15996 3.93338 11.39941 0.000694 0.005908 0.007023
8.84585 6.13763 12.55212 0.005790 -0.004514 0.005951
7.20854 7.48030 11.58855 0.000819 -0.006936 -0.004470
9.26583 8.59770 12.54193 0.008839 0.004065 0.002351
10.26610 8.54298 0.04865 0.000176 0.000696 0.003882
11.25128 9.52096 0.08416 0.005534 -0.000096 0.006136
11.22126 10.57723 12.64815 0.003425 0.004208 -0.005676
10.18764 10.67809 11.71707 0.001793 -0.000306 -0.007851
9.21283 9.68700 11.65770 -0.001558 0.008949 -0.013414
12.57783 12.02429 0.42576 0.000663 0.001136 -0.001077
0.44738 12.15755 0.79966 -0.005245 -0.002505 -0.004408
0.76707 12.56093 2.10199 -0.003030 -0.004344 -0.002222
13.20788 12.86294 2.99423 0.000813 0.002480 0.000156
11.87380 12.83910 2.56481 0.001851 -0.001613 -0.001639
11.55360 12.40646 1.29436 -0.002568 0.000221 -0.006450
12.55674 12.38295 5.28950 0.001691 -0.002300 -0.004382
12.60938 13.10042 6.56880 0.001730 -0.002315 -0.002274
0.19106 0.48420 6.50107 -0.001111 -0.000148 0.004547
0.67472 0.53354 5.07702 -0.002788 -0.002358 -0.006060
0.60947 1.17767 7.63390 0.001698 0.003906 -0.006058
13.31241 0.97308 8.78380 -0.000976 -0.008607 0.001603
12.15184 0.20479 8.76337 -0.011400 0.000406 -0.002684
11.78767 12.95829 7.67545 -0.001982 -0.001504 -0.003857
11.46076 0.30729 10.06138 -0.005623 -0.001560 -0.001190
0.04615 1.49897 10.19651 -0.009746 0.017147 -0.000904
11.92343 1.48243 12.21586 0.001147 -0.003413 -0.006736
10.57323 1.49523 12.61356 -0.001594 0.001865 0.001630
10.20696 1.94244 0.41144 -0.007595 -0.000045 -0.000227
11.17714 2.41010 1.29926 0.001388 -0.001744 -0.003613
12.52309 2.37534 0.92590 -0.001112 0.000477 0.002063
12.89719 1.90372 13.14093 -0.001986 -0.000214 -0.001121
9.78073 3.40676 3.06012 -0.006347 0.004600 0.003005
8.83262 4.05531 2.26123 -0.005120 0.000728 -0.004064
7.76913 4.74089 2.85621 -0.003291 -0.001083 0.000089
7.64049 4.78315 4.24321 0.003842 -0.002768 -0.004791
8.58419 4.11736 5.03875 0.002171 -0.005088 -0.000153
9.64212 3.42934 4.45661 -0.000639 -0.002212 -0.004816
5.40656 5.41169 5.41385 0.002877 -0.002055 -0.005790
5.13231 6.55459 6.36048 0.000508 0.007192 0.000881
6.24180 7.40867 6.34738 -0.003715 0.005770 0.001445
7.18514 6.91703 5.31996 0.003264 -0.002835 -0.003378
6.38735 8.49343 7.20941 -0.006967 -0.001383 -0.000235
5.31750 8.70683 8.06701 -0.010329 -0.003085 0.004207
4.16338 7.92178 8.03083 0.003915 -0.011379 -0.008769
4.03939 6.81273 7.18943 -0.007962 0.001838 0.005387
3.16126 8.55067 8.93891 -0.005703 -0.003181 -0.002612
5.11959 9.81071 9.03796 -0.001524 -0.007485 -0.006040
3.05574 10.84497 10.00637 -0.019173 0.007914 0.003899
1.69109 11.00204 9.73861 -0.002979 0.000656 -0.002775
1.02538 12.17514 10.08711 -0.005217 -0.000806 -0.002104
1.73025 13.25635 10.62474 0.000723 0.005016 0.004839
3.05969 13.05445 11.01268 0.000063 -0.000891 -0.005084
3.71424 11.85502 10.72931 0.003050 -0.000748 -0.001828
1.49316 3.65193 10.04438 -0.002916 -0.003120 -0.000282
0.09210 3.07573 10.19718 0.007053 -0.003338 -0.005710
12.56551 3.60894 9.21072 0.005578 -0.003407 0.008978
12.96198 4.33243 8.13707 0.003607 -0.005677 0.001415
0.90098 4.55300 7.85862 0.011477 0.001832 -0.010777
1.85790 4.20152 8.74762 0.005002 0.001638 -0.014802
11.07939 5.91070 7.93212 -0.004898 0.001259 0.003592
10.87157 7.03867 7.01737 -0.000518 -0.004398 0.009337
11.51461 6.75372 5.80407 -0.002680 0.006675 0.001747
12.30008 5.50663 5.98949 0.000175 -0.005136 0.000439
11.38774 7.58124 4.69023 -0.000895 0.003048 0.000493
10.63082 8.72915 4.90626 0.005558 -0.010972 0.015292
10.10863 9.05974 6.15891 -0.001192 0.004604 -0.004347
10.18723 8.22121 7.25898 0.003715 -0.003103 -0.009323
9.33259 10.30984 6.03632 0.010228 -0.011756 0.005788
10.09979 9.71628 3.92910 0.005332 -0.009873 0.001648
8.61689 11.74647 4.15365 -0.007429 0.005562 -0.011025
7.82293 11.63837 3.00744 0.007349 -0.006886 0.006863
7.03357 12.71238 2.59483 0.000997 0.006016 0.006652
7.03941 0.36224 3.34028 0.006985 0.001172 0.006441
7.87979 0.48464 4.45287 -0.001902 -0.004950 -0.006511
8.66740 12.95818 4.85464 0.005367 0.006024 0.008423
5.58956 1.72640 1.94657 0.006012 0.001816 0.015982
4.40573 2.46152 2.05677 -0.008329 0.007547 0.012273
3.76174 2.87840 0.89454 -0.002446 0.001578 0.002054
4.27926 2.55670 13.10672 -0.006333 0.007985 0.005828
5.46028 1.82023 13.02118 0.002928 -0.007889 -0.002476
6.13457 1.41123 0.70040 0.011065 -0.008623 -0.014958
12.06612 6.91366 10.95750 -0.003587 -0.012349 -0.002556
3.39255 8.54080 1.84445 0.001414 0.007228 0.009734
6.18530 2.16125 8.84464 -0.003810 -0.007108 -0.002928
8.41039 7.47468 12.34236 0.003252 0.007138 0.007387
13.38848 13.07940 4.39254 -0.001365 0.001281 0.003077
12.28287 1.06035 10.90063 -0.003430 -0.000806 -0.003511
6.71835 5.66294 4.90389 -0.003502 -0.000882 -0.003416
3.76110 9.72101 9.47136 -0.005639 -0.000513 0.004082
12.04619 5.07470 7.33731 -0.001296 -0.006533 -0.006575
9.30900 10.62591 4.67372 -0.006624 0.004024 0.001076
3.78981 11.17100 6.71693 0.003066 -0.002686 -0.000246
12.19138 4.89392 12.10918 0.006633 0.007685 0.006330
12.52994 9.01654 10.07819 0.002262 -0.004612 0.005722
3.09904 6.29204 2.45565 -0.008058 0.002287 0.000113
3.31912 10.53639 0.60461 -0.003052 -0.004761 -0.000894
12.25053 11.52267 12.64329 -0.002809 -0.002801 -0.003387
7.76615 1.06646 10.19722 -0.006825 -0.000936 0.000758
4.79916 3.83593 7.97786 0.002912 0.000344 -0.004712
9.76130 5.77806 13.27512 0.003706 0.006789 -0.000811
6.49475 8.44845 11.37303 0.014826 0.003940 -0.005574
10.92682 2.78846 2.61098 -0.001906 0.002799 0.001833
11.94927 11.34788 5.05016 -0.004176 0.002922 -0.001284
1.50492 1.26824 4.57389 0.000236 -0.003792 0.000762
10.35685 13.37266 10.31778 -0.003472 -0.000526 -0.001224
2.25934 3.71607 11.01231 0.009167 -0.004948 -0.006482
1.23435 1.01137 10.82799 0.004874 -0.005072 0.005547
4.70533 4.46465 5.12470 0.000645 0.001073 0.000642
8.17974 7.47576 4.87816 0.003302 -0.003135 0.000186
2.02327 8.15019 9.15486 -0.005901 -0.000832 -0.000955
5.93351 10.64947 9.37755 -0.010972 0.004058 -0.004443
6.21349 1.43602 3.14752 0.012433 0.003011 0.007410
10.52567 5.70340 9.01065 0.001967 -0.005684 0.005557
13.04606 4.94155 5.20950 0.000523 -0.004144 -0.000928
8.77793 10.92743 6.94206 -0.001147 -0.004398 -0.007359
10.24457 9.73823 2.72171 -0.003609 0.001715 -0.001251
1.34867 9.94934 11.91874 -0.000759 0.009245 -0.007712
1.05112 5.30566 0.47457 0.000510 -0.016867 0.012990
5.22743 10.40972 2.41111 0.005510 0.008186 -0.002020
5.39149 11.68154 4.53790 -0.000514 -0.000412 0.000727
2.22409 9.27845 6.20050 0.001772 0.007773 -0.000753
2.07585 7.99415 4.07801 -0.009330 0.004537 -0.000122
6.50577 11.64539 6.71246 0.004399 -0.006787 -0.003887
7.52055 0.09851 7.72539 0.014003 -0.004122 0.002846
3.60713 1.73252 8.49932 -0.004034 0.007349 0.008648
2.58521 13.22453 7.49510 -0.005747 0.002975 -0.004455
5.37745 6.21440 9.67632 0.000030 0.001587 -0.011514
8.93536 3.32540 11.86511 0.008360 -0.000449 0.008064
10.29097 7.73190 0.76813 -0.003393 -0.002752 0.005034
12.02396 9.47811 0.85012 0.002702 -0.000980 0.003962
10.14147 11.52853 11.03962 0.010058 0.000279 -0.007918
8.41228 9.77222 10.92406 0.004058 0.007754 -0.013641
1.24485 11.89555 0.10420 -0.003524 -0.001460 0.000327
1.80960 12.59691 2.41912 0.005992 -0.005406 0.003838
11.07746 13.13571 3.24660 -0.006344 0.000179 0.004177
10.51389 12.33838 0.97726 0.002513 -0.000653 -0.000004
1.47260 1.84106 7.60182 0.001997 0.000442 -0.001045
10.92788 12.28700 7.70929 -0.006098 -0.003634 -0.001936
9.80615 1.12117 11.93803 0.000226 -0.002160 -0.007157
9.15886 1.90228 0.70710 -0.000868 0.003324 -0.005927
13.28171 2.69360 1.64292 -0.002694 0.001504 -0.001669
0.48484 1.86520 12.88692 0.002875 -0.001709 0.000156
8.95980 4.09135 1.18246 -0.002215 0.004315 0.000307
7.05393 5.27859 2.23236 -0.009083 0.003054 -0.004727
8.49658 4.16328 6.12666 -0.001108 -0.000463 0.002185
10.39037 2.92231 5.06800 -0.000806 0.003732 -0.002026
7.26069 9.14481 7.21596 0.007513 0.003310 -0.004527
3.14444 6.19456 7.17576 -0.007054 -0.002529 -0.001139
1.11222 10.20040 9.28686 -0.001260 0.001354 -0.006573
13.42698 12.19964 9.92583 -0.007081 0.000299 -0.001500
3.59301 0.31563 11.52798 -0.004490 0.008511 -0.000093
4.75364 11.73289 11.02138 0.003392 0.009983 0.002853
13.23146 3.37632 11.20683 0.003254 0.006091 0.000842
11.50882 3.44391 9.41727 -0.002432 0.000719 -0.000321
1.17402 5.03445 6.91890 -0.001959 -0.003707 0.006145
2.91093 4.41512 8.56747 -0.005364 -0.006223 -0.006468
11.81838 7.33147 3.72006 0.002388 -0.000467 -0.002116
9.73519 8.46515 8.22033 -0.000558 -0.000289 0.014885
7.79814 10.70066 2.45345 -0.003173 -0.010813 -0.003972
6.37957 12.59878 1.73222 -0.010484 -0.002336 -0.016066
7.87164 1.42138 5.00603 -0.002116 0.012001 0.003561
9.29767 13.05022 5.73661 0.003070 0.006296 0.010977
4.02189 2.71204 3.04702 0.011692 -0.002250 -0.000429
2.84729 3.46840 0.97586 0.001375 -0.003589 0.007585
5.87607 1.54609 12.05144 -0.004421 -0.009616 -0.001145
7.06968 0.85884 0.61789 -0.000941 -0.004530 0.001293
11.28381 6.65934 10.34577 -0.000449 -0.005278 0.000405
3.75800 2.88467 12.20910 0.000253 -0.002260 0.007345
-----------------------------------------------------------------------------------
total drift: -0.028061 -0.007467 0.020756
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6340338385 eV
energy without entropy= -1428.6832955178 energy(sigma->0) = -1428.65045440
d Force = 0.4042033E-03[ 0.288E-03, 0.520E-03] d Energy = 0.4033180E-03 0.885E-06
d Force =-0.3740242E+00[-0.374E+00,-0.374E+00] d Ewald =-0.3740237E+00-0.518E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000403 1 .order -0.000404 -0.000520 -0.000288
(g-gl).g = 0.171E-02 g.g = 0.165E-02 gl.gl = 0.252E-02
g(Force) = 0.165E-02 g(Stress)= 0.000E+00 ortho = 0.152E-03
gamma = 0.67974
trial = 0.29645
opt step = 0.66369 (harmonic = 0.66369) maximal distance =0.00184610
next E = -1428.634213 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1538472E-04 (-0.9505875E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5052222 magnetization
free energy = -0.142863405735E+04 energy without entropy= -0.142868342180E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1602650E-03 (-0.2073216E-03)
number of electron 692.0000087 magnetization
augmentation part 29.5053004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
0.9528
free energy = -0.142863421761E+04 energy without entropy= -0.142868361642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1189207E-04 (-0.6233131E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5052131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
0.9824 1.9496
free energy = -0.142863420572E+04 energy without entropy= -0.142868363626E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.5421462E-06 (-0.2913512E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5052131 magnetization
free energy = -0.142863420518E+04 energy without entropy= -0.142868367020E+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 -57.1564 2 -55.2426 3 -55.2600 4 -57.1720 5 -55.1049
6 -55.3094 7 -55.3264 8 -55.2089 9 -57.2478 10 -57.2680
11 -55.3574 12 -54.4400 13 -54.3212 14 -55.8735 15 -54.3753
16 -54.4927 17 -55.6902 18 -54.2665 19 -54.3671 20 -55.4144
21 -54.4193 22 -54.2575 23 -57.4382 24 -55.5437 25 -55.5403
26 -57.4765 27 -55.4429 28 -55.5489 29 -55.5156 30 -55.3638
31 -57.4135 32 -57.4646 33 -55.3360 34 -54.1378 35 -54.0879
36 -55.4475 37 -53.8983 38 -54.1573 39 -55.5913 40 -54.1571
41 -54.3227 42 -55.2708 43 -54.2830 44 -54.1431 45 -57.3179
46 -55.3465 47 -55.4271 48 -57.3122 49 -55.2954 50 -55.4952
51 -55.2692 52 -55.2147 53 -56.9568 54 -57.5082 55 -55.3910
56 -54.2222 57 -54.3090 58 -55.7196 59 -54.1968 60 -54.2930
61 -55.9973 62 -54.4020 63 -54.5755 64 -55.4215 65 -54.6806
66 -54.5242 67 -57.2346 68 -55.4093 69 -55.4068 70 -57.2938
71 -55.2472 72 -55.3505 73 -55.3982 74 -55.3291 75 -57.3352
76 -57.1890 77 -55.3233 78 -54.1860 79 -54.2379 80 -55.7653
81 -54.1504 82 -54.1997 83 -56.4624 84 -55.0508 85 -55.0489
86 -56.0613 87 -55.1944 88 -54.6327 89 -57.8818 90 -55.6124
91 -55.6191 92 -57.7324 93 -55.4256 94 -55.4530 95 -55.4349
96 -55.4121 97 -57.3635 98 -57.3058 99 -55.4633 100 -54.5587
101 -54.4464 102 -55.8807 103 -54.3319 104 -54.5356 105 -55.4790
106 -53.8070 107 -53.8667 108 -53.6676 109 -53.9947 110 -54.0621
111 -70.2749 112 -70.6209 113 -70.9203 114 -70.8875 115 -70.6962
116 -70.5765 117 -70.6093 118 -70.7068 119 -71.2013 120 -70.8102
121 -77.2633 122 -75.8500 123 -75.8156 124 -75.9495 125 -76.0051
126 -76.8732 127 -76.1099 128 -76.1980 129 -76.1510 130 -76.1683
131 -77.3149 132 -76.0945 133 -75.9498 134 -75.5359 135 -75.7644
136 -77.1907 137 -75.8604 138 -76.0252 139 -76.0198 140 -75.8951
141 -77.1446 142 -76.6990 143 -76.4529 144 -76.0794 145 -75.9934
146 -37.9628 147 -38.1181 148 -37.6273 149 -37.6359 150 -37.7571
151 -37.7679 152 -37.4828 153 -37.5198 154 -37.7548 155 -37.6547
156 -38.4153 157 -38.2264 158 -37.2947 159 -37.4200 160 -36.9674
161 -37.2915 162 -37.3444 163 -37.4354 164 -37.5895 165 -37.4517
166 -38.2942 167 -38.1308 168 -37.2563 169 -37.7281 170 -37.4203
171 -37.4467 172 -37.6322 173 -37.7333 174 -38.0396 175 -37.8723
176 -38.1863 177 -38.2731 178 -37.2748 179 -37.6917 180 -37.3826
181 -37.2114 182 -37.8816 183 -38.1218 184 -38.1895 185 -37.7508
186 -38.3382 187 -38.3769 188 -37.7162 189 -37.7619 190 -37.6144
191 -37.8284 192 -36.8990 193 -37.0559 194 -37.3469 195 -37.5886
196 -39.8540 197 -36.8285
E-fermi : -0.4081 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9915 2.00000
2 -22.6523 2.00000
3 -22.6497 2.00000
4 -22.6309 2.00000
5 -22.6234 2.00000
6 -22.5809 2.00000
7 -22.5614 2.00000
8 -22.5391 2.00000
9 -22.4688 2.00000
10 -22.4454 2.00000
11 -22.4001 2.00000
12 -22.3966 2.00000
13 -22.3564 2.00000
14 -22.2879 2.00000
15 -22.2265 2.00000
16 -22.1106 2.00000
17 -22.0927 2.00000
18 -21.9864 2.00000
19 -21.9357 2.00000
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22 -21.8617 2.00000
23 -21.7945 2.00000
24 -21.7403 2.00000
25 -21.4978 2.00000
26 -20.2759 2.00000
27 -19.9562 2.00000
28 -19.8946 2.00000
29 -19.8780 2.00000
30 -19.7731 2.00000
31 -19.7336 2.00000
32 -19.7264 2.00000
33 -19.6970 2.00000
34 -19.6537 2.00000
35 -19.3859 2.00000
36 -18.1629 2.00000
37 -18.1056 2.00000
38 -17.9772 2.00000
39 -17.9344 2.00000
40 -17.7527 2.00000
41 -17.2833 2.00000
42 -17.1346 2.00000
43 -17.1176 2.00000
44 -16.9798 2.00000
45 -16.9074 2.00000
46 -16.8488 2.00000
47 -16.7670 2.00000
48 -16.6920 2.00000
49 -16.5953 2.00000
50 -16.4106 2.00000
51 -16.0235 2.00000
52 -15.9585 2.00000
53 -15.8639 2.00000
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55 -15.6241 2.00000
56 -15.3648 2.00000
57 -15.2716 2.00000
58 -15.2542 2.00000
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60 -15.0097 2.00000
61 -14.9903 2.00000
62 -14.7855 2.00000
63 -14.7558 2.00000
64 -14.7266 2.00000
65 -14.4254 2.00000
66 -14.3400 2.00000
67 -14.2914 2.00000
68 -14.2178 2.00000
69 -14.2000 2.00000
70 -14.1784 2.00000
71 -14.0870 2.00000
72 -14.0339 2.00000
73 -13.9927 2.00000
74 -13.9707 2.00000
75 -13.9288 2.00000
76 -13.8710 2.00000
77 -13.7180 2.00000
78 -13.6509 2.00000
79 -13.4967 2.00000
80 -13.3926 2.00000
81 -13.0464 2.00000
82 -12.9250 2.00000
83 -12.8827 2.00000
84 -12.7889 2.00000
85 -12.6664 2.00000
86 -12.5694 2.00000
87 -12.5530 2.00000
88 -12.5116 2.00000
89 -12.4524 2.00000
90 -12.2915 2.00000
91 -12.1752 2.00000
92 -12.0033 2.00000
93 -11.9730 2.00000
94 -11.7436 2.00000
95 -11.7046 2.00000
96 -11.6238 2.00000
97 -11.4652 2.00000
98 -11.4525 2.00000
99 -11.3282 2.00000
100 -11.2114 2.00000
101 -11.1684 2.00000
102 -11.0754 2.00000
103 -11.0448 2.00000
104 -10.9944 2.00000
105 -10.9753 2.00000
106 -10.8995 2.00000
107 -10.8373 2.00000
108 -10.6940 2.00000
109 -10.6519 2.00000
110 -10.5747 2.00000
111 -10.5510 2.00000
112 -10.5336 2.00000
113 -10.4242 2.00000
114 -10.3807 2.00000
115 -10.3375 2.00000
116 -10.2711 2.00000
117 -10.2688 2.00000
118 -10.2056 2.00000
119 -10.1888 2.00000
120 -10.1060 2.00000
121 -10.0587 2.00000
122 -10.0090 2.00000
123 -9.9229 2.00000
124 -9.8040 2.00000
125 -9.7147 2.00000
126 -9.5757 2.00000
127 -9.4766 2.00000
128 -9.4207 2.00000
129 -9.3333 2.00000
130 -9.2220 2.00000
131 -9.1749 2.00000
132 -9.1183 2.00000
133 -9.0987 2.00000
134 -9.0448 2.00000
135 -8.9537 2.00000
136 -8.8635 2.00000
137 -8.8198 2.00000
138 -8.8044 2.00000
139 -8.7908 2.00000
140 -8.7111 2.00000
141 -8.6985 2.00000
142 -8.4695 2.00000
143 -8.4051 2.00000
144 -8.3517 2.00000
145 -8.2868 2.00000
146 -8.1415 2.00000
147 -8.1068 2.00000
148 -8.0818 2.00000
149 -8.0108 2.00000
150 -7.9041 2.00000
151 -7.8627 2.00000
152 -7.8447 2.00000
153 -7.7980 2.00000
154 -7.7848 2.00000
155 -7.7090 2.00000
156 -7.6692 2.00000
157 -7.6262 2.00000
158 -7.5759 2.00000
159 -7.5291 2.00000
160 -7.4241 2.00000
161 -7.3914 2.00000
162 -7.3455 2.00000
163 -7.2977 2.00000
164 -7.2162 2.00000
165 -7.1972 2.00000
166 -7.1613 2.00000
167 -7.1421 2.00000
168 -7.1236 2.00000
169 -7.1176 2.00000
170 -7.1008 2.00000
171 -7.0572 2.00000
172 -7.0349 2.00000
173 -7.0239 2.00000
174 -7.0035 2.00000
175 -6.9644 2.00000
176 -6.9373 2.00000
177 -6.9128 2.00000
178 -6.8891 2.00000
179 -6.8555 2.00000
180 -6.8225 2.00000
181 -6.8133 2.00000
182 -6.7971 2.00000
183 -6.7495 2.00000
184 -6.7411 2.00000
185 -6.6910 2.00000
186 -6.6876 2.00000
187 -6.6624 2.00000
188 -6.6382 2.00000
189 -6.5906 2.00000
190 -6.5727 2.00000
191 -6.5249 2.00000
192 -6.4800 2.00000
193 -6.4609 2.00000
194 -6.4414 2.00000
195 -6.3997 2.00000
196 -6.3837 2.00000
197 -6.3787 2.00000
198 -6.3567 2.00000
199 -6.3380 2.00000
200 -6.2974 2.00000
201 -6.2702 2.00000
202 -6.2280 2.00000
203 -6.1969 2.00000
204 -6.1822 2.00000
205 -6.1468 2.00000
206 -6.1289 2.00000
207 -6.1035 2.00000
208 -6.0985 2.00000
209 -6.0514 2.00000
210 -6.0244 2.00000
211 -6.0060 2.00000
212 -5.9950 2.00000
213 -5.9516 2.00000
214 -5.9441 2.00000
215 -5.9192 2.00000
216 -5.9047 2.00000
217 -5.8910 2.00000
218 -5.8699 2.00000
219 -5.8502 2.00000
220 -5.8298 2.00000
221 -5.7982 2.00000
222 -5.7693 2.00000
223 -5.7559 2.00000
224 -5.7142 2.00000
225 -5.6933 2.00000
226 -5.6842 2.00000
227 -5.6386 2.00000
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229 -5.5782 2.00000
230 -5.5543 2.00000
231 -5.5333 2.00000
232 -5.5227 2.00000
233 -5.5178 2.00000
234 -5.4625 2.00000
235 -5.4486 2.00000
236 -5.4010 2.00000
237 -5.3790 2.00000
238 -5.3579 2.00000
239 -5.3272 2.00000
240 -5.3089 2.00000
241 -5.2868 2.00000
242 -5.2571 2.00000
243 -5.2426 2.00000
244 -5.2097 2.00000
245 -5.1922 2.00000
246 -5.1818 2.00000
247 -5.1206 2.00000
248 -5.1027 2.00000
249 -5.0930 2.00000
250 -5.0795 2.00000
251 -5.0573 2.00000
252 -5.0125 2.00000
253 -4.9817 2.00000
254 -4.9657 2.00000
255 -4.9398 2.00000
256 -4.9219 2.00000
257 -4.8544 2.00000
258 -4.8427 2.00000
259 -4.8169 2.00000
260 -4.7847 2.00000
261 -4.7690 2.00000
262 -4.7413 2.00000
263 -4.6946 2.00000
264 -4.6407 2.00000
265 -4.6297 2.00000
266 -4.5615 2.00000
267 -4.4926 2.00000
268 -4.4008 2.00000
269 -4.3452 2.00000
270 -4.3162 2.00000
271 -4.2942 2.00000
272 -4.1478 2.00000
273 -4.1425 2.00000
274 -4.1112 2.00000
275 -4.0821 2.00000
276 -3.9910 2.00000
277 -3.9899 2.00000
278 -3.8681 2.00000
279 -3.8158 2.00000
280 -3.7150 2.00000
281 -3.6073 2.00000
282 -3.5644 2.00000
283 -3.4527 2.00000
284 -3.4461 2.00000
285 -3.4248 2.00000
286 -3.4101 2.00000
287 -3.2725 2.00000
288 -3.1377 2.00000
289 -3.0650 2.00000
290 -2.9891 2.00000
291 -2.9343 2.00000
292 -2.9080 2.00000
293 -2.8739 2.00000
294 -2.8695 2.00000
295 -2.8501 2.00000
296 -2.8147 2.00000
297 -2.7850 2.00000
298 -2.7566 2.00000
299 -2.7455 2.00000
300 -2.6825 2.00000
301 -2.6381 2.00000
302 -2.6310 2.00000
303 -2.6038 2.00000
304 -2.5640 2.00000
305 -2.5180 2.00000
306 -2.4968 2.00000
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310 -2.3750 2.00000
311 -2.3581 2.00000
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313 -2.3038 2.00000
314 -2.2940 2.00000
315 -2.2371 2.00000
316 -2.2226 2.00000
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336 -1.4749 2.00000
337 -1.4583 2.00000
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340 -1.3212 2.00000
341 -1.2130 2.00000
342 -0.8988 2.00284
343 -0.7280 2.04619
344 -0.6572 2.07079
345 -0.5661 1.97500
346 -0.5440 1.90518
347 0.4883 -0.00000
348 0.5865 -0.00000
349 0.7837 -0.00000
350 0.8426 -0.00000
351 1.0208 -0.00000
352 1.1463 -0.00000
353 1.6013 -0.00000
354 1.6183 -0.00000
355 1.7673 -0.00000
356 1.7911 -0.00000
357 1.8436 -0.00000
358 1.9081 -0.00000
359 1.9251 -0.00000
360 2.1129 -0.00000
361 2.1738 -0.00000
362 2.6820 -0.00000
363 2.9186 -0.00000
364 3.0145 -0.00000
365 3.0261 -0.00000
366 3.0771 -0.00000
367 3.1663 -0.00000
368 3.1895 -0.00000
369 3.2231 -0.00000
370 3.3016 -0.00000
371 3.3155 -0.00000
372 3.3551 -0.00000
373 3.3794 -0.00000
374 3.4745 -0.00000
375 3.5420 -0.00000
376 3.5488 -0.00000
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379 3.6858 -0.00000
380 3.7713 -0.00000
381 3.8096 -0.00000
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386 4.5606 -0.00000
387 4.6015 -0.00000
388 4.6285 -0.00000
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434 6.7751 0.00000
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440 6.9936 0.00000
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445 7.1417 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
-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 -18.617 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
9.121 -4.355 -0.453 -0.033 -0.312 -0.106 -0.004 -0.069
-4.355 2.231 0.287 0.053 0.239 0.067 0.003 0.045
-0.453 0.287 1.890 -0.197 0.245 0.204 -0.039 0.035
-0.033 0.053 -0.197 1.396 0.210 -0.039 0.118 0.027
-0.312 0.239 0.245 0.210 1.525 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 0.118 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 -3785.08151 162.04023 -2981.69725 -190.64084 2258.04667 1124.26337
Hartree 6033.87649 9699.81451 6520.47091 -313.78181 1152.76403 214.14330
E(xc) -2772.45348 -2774.08602 -2772.05109 0.98842 5.78603 4.88243
Local -10881.25703-18581.45824-12227.85662 531.10377 -3339.86308 -1259.09589
n-local -1259.79910 -1258.58240 -1257.78616 -8.21073 0.09210 -5.15029
augment 137.09034 139.37825 140.82558 -0.35667 2.29096 0.25000
Kinetic 11611.27484 11699.56274 11662.74919 -16.74305 -80.67218 -75.13682
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5350655 -17.5165507 -19.5310475 2.3590984 -1.5554867 4.1561011
in kB -13.3926441 -11.4240166 -12.7378395 1.5385666 -1.0144637 2.7105432
external PRESSURE = -12.5181667 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.927E+01 0.386E+01 0.602E+02 -.711E-14 -.881E-12 -.540E-12 -.928E+01 -.386E+01 -.602E+02 -.304E-01 -.130E-01 -.185E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61045 6.01914 11.87008 0.008042 0.019357 -0.000111
0.30214 6.72200 12.47114 0.007705 0.013779 -0.001888
0.38578 7.99732 11.89318 0.013582 -0.009851 0.011817
12.77609 8.11060 10.86315 -0.002256 0.018129 -0.018003
1.30814 8.94232 12.32796 -0.005346 0.009046 -0.010614
2.12109 8.53009 13.37702 -0.004526 -0.019902 0.004247
2.04846 7.24733 0.46875 -0.000652 0.003866 0.002601
1.14401 6.29188 0.02064 0.003323 0.002559 0.004692
2.89654 7.22042 1.68823 0.007641 0.024988 0.010163
3.01252 9.36340 0.74747 0.011600 -0.000021 0.028056
3.65725 9.12157 3.11707 -0.007063 -0.005386 -0.004088
4.59239 10.14533 3.25331 0.004710 0.005849 0.001885
4.68047 10.86299 4.44773 0.011771 0.011020 -0.005029
3.82757 10.53690 5.49985 0.006811 0.005530 -0.004492
2.89989 9.49520 5.37269 -0.012560 -0.000991 0.008955
2.81455 8.78840 4.18688 -0.001592 -0.003598 -0.006595
4.47114 12.34603 7.01769 0.003937 0.000614 -0.001146
5.85933 12.44995 7.05581 -0.000685 0.002608 0.005169
6.43803 0.04126 7.63356 -0.009822 0.007166 0.003134
5.62641 1.04911 8.15768 0.005220 -0.013337 -0.006712
4.23419 0.95203 8.07584 0.003543 0.007887 0.004070
3.66277 13.36807 7.50310 -0.008225 -0.003871 0.000662
7.18113 2.07866 9.85326 -0.003281 0.025158 0.007763
7.30012 3.45168 10.41878 -0.013299 -0.006865 -0.012635
6.34148 4.26333 9.80420 0.002592 0.019425 0.010095
5.65421 3.46189 8.76947 -0.001433 0.003715 -0.001510
6.13950 5.59686 10.14902 0.003891 -0.010753 -0.008381
7.01527 6.08490 11.11044 0.007639 0.004634 0.011436
7.99320 5.28069 11.70080 0.003996 -0.016023 0.001490
8.15999 3.93322 11.39943 0.000023 0.020160 0.010858
8.84584 6.13778 12.55202 0.020169 -0.015792 0.016284
7.20896 7.48082 11.58853 0.000909 -0.029116 -0.013901
9.26589 8.59767 12.54158 0.014226 0.011505 0.007733
10.26597 8.54323 0.04858 -0.000330 -0.006335 0.004889
11.25123 9.52109 0.08412 0.006441 -0.002988 0.009467
11.22127 10.57719 12.64796 0.004016 0.002691 -0.003305
10.18786 10.67788 11.71670 0.002540 0.003010 -0.007028
9.21296 9.68695 11.65727 -0.003931 0.007717 -0.016968
12.57779 12.02434 0.42562 -0.001569 -0.000335 0.003679
0.44739 12.15733 0.79972 -0.010024 -0.002479 -0.007542
0.76707 12.56067 2.10202 -0.003832 -0.003999 -0.006152
13.20774 12.86288 2.99394 0.006327 0.002430 0.011051
11.87373 12.83898 2.56476 -0.003949 0.001057 -0.001909
11.55351 12.40643 1.29435 -0.001673 -0.001701 -0.012956
12.55668 12.38289 5.28938 -0.003121 -0.007566 -0.009768
12.60919 13.10041 6.56858 0.005890 -0.001016 -0.002780
0.19099 0.48421 6.50080 -0.007184 -0.004452 0.008774
0.67475 0.53345 5.07688 -0.016388 -0.015446 0.000858
0.60916 1.17752 7.63374 0.016169 0.013779 -0.007179
13.31232 0.97307 8.78368 -0.007532 -0.008706 0.006748
12.15178 0.20467 8.76327 -0.013791 -0.002324 -0.007444
11.78750 12.95815 7.67517 0.002262 0.004206 0.002719
11.46070 0.30712 10.06118 -0.020676 -0.006356 0.004601
0.04563 1.49946 10.19648 0.007749 -0.003900 -0.001038
11.92326 1.48223 12.21586 0.007243 -0.000389 -0.008726
10.57314 1.49523 12.61346 -0.002851 -0.000692 -0.002382
10.20688 1.94253 0.41123 -0.010329 0.000066 0.002316
11.17695 2.41018 1.29919 0.004166 -0.003727 -0.012279
12.52295 2.37534 0.92575 -0.001722 0.001193 0.005958
12.89713 1.90362 13.14080 0.000359 -0.000013 -0.000321
9.78049 3.40687 3.05990 -0.010961 0.007889 0.007531
8.83227 4.05547 2.26120 -0.002873 -0.001008 -0.008599
7.76877 4.74089 2.85625 -0.002415 0.001753 -0.000469
7.64039 4.78323 4.24325 0.000383 -0.005952 -0.007671
8.58389 4.11734 5.03878 0.005366 -0.004398 0.001175
9.64182 3.42954 4.45648 0.003960 -0.005551 -0.006495
5.40659 5.41194 5.41370 -0.023910 -0.039306 -0.014593
5.13206 6.55443 6.36021 0.003493 0.015201 0.005554
6.24148 7.40862 6.34729 -0.000490 0.013604 0.007529
7.18482 6.91677 5.32001 0.024026 0.013830 -0.008102
6.38705 8.49366 7.20953 -0.000809 -0.013834 -0.014283
5.31743 8.70698 8.06707 -0.019751 -0.005740 0.006951
4.16320 7.92196 8.03090 0.008222 -0.026352 -0.022269
4.03929 6.81267 7.18926 -0.012732 0.009773 0.014402
3.16091 8.55063 8.93873 0.007991 -0.001857 -0.004767
5.11926 9.81082 9.03786 -0.001001 -0.002493 -0.003762
3.05531 10.84509 10.00630 -0.022227 0.008674 0.001995
1.69049 11.00246 9.73840 0.009584 -0.014303 -0.005298
1.02501 12.17563 10.08696 0.002575 -0.015212 -0.004261
1.73009 13.25629 10.62462 0.001797 0.012121 0.006761
3.05952 13.05450 11.01243 0.000070 -0.000606 -0.004091
3.71406 11.85521 10.72917 0.005802 -0.010738 -0.004666
1.49359 3.65191 10.04374 -0.010490 -0.016545 0.018472
0.09213 3.07542 10.19712 0.008812 0.018988 -0.008656
12.56552 3.60925 9.21041 0.007544 -0.015909 0.023411
12.96196 4.33250 8.13679 0.005949 -0.008262 0.004766
0.90091 4.55290 7.85846 0.010929 0.007079 -0.020145
1.85793 4.20133 8.74722 0.005008 0.003977 -0.017152
11.07949 5.91044 7.93237 -0.004867 0.009904 -0.007946
10.87171 7.03870 7.01756 -0.002891 -0.007333 0.015851
11.51474 6.75363 5.80428 -0.003675 0.007231 0.000569
12.30002 5.50631 5.98963 0.006151 -0.006410 -0.008669
11.38780 7.58123 4.69044 -0.005706 0.006198 0.007351
10.63079 8.72918 4.90648 0.008037 -0.013842 0.019788
10.10872 9.05975 6.15920 -0.008510 0.012303 -0.003736
10.18714 8.22125 7.25935 0.014771 -0.009485 -0.026973
9.33224 10.31016 6.03658 0.033682 -0.041869 -0.019762
10.09970 9.71625 3.92947 0.009228 -0.010391 -0.020446
8.61670 11.74647 4.15397 -0.007449 -0.001517 -0.024367
7.82278 11.63830 3.00744 0.014818 -0.008477 0.016430
7.03363 12.71239 2.59477 0.001275 0.000687 0.005054
7.03985 0.36203 3.34037 0.003744 0.009833 0.007375
7.88019 0.48442 4.45302 -0.008280 0.002187 -0.008213
8.66758 12.95806 4.85505 0.004036 0.002264 0.003928
5.58997 1.72641 1.94685 0.007596 -0.001731 0.010243
4.40611 2.46140 2.05717 -0.011026 0.010607 0.009300
3.76194 2.87833 0.89492 0.001251 -0.000439 0.005781
4.27934 2.55666 13.10693 -0.006561 0.006500 0.021107
5.46011 1.81992 13.02136 0.012883 -0.013162 -0.005402
6.13470 1.41081 0.70062 0.006515 -0.003748 -0.023365
12.06634 6.91333 10.95764 -0.002607 -0.018946 0.001759
3.39253 8.54114 1.84503 -0.006212 0.000595 -0.007461
6.18514 2.16108 8.84498 -0.004638 -0.009843 -0.005679
8.41054 7.47477 12.34258 -0.001001 0.008125 0.004393
13.38841 13.07924 4.39237 -0.001177 0.002300 0.002337
12.28272 1.06038 10.90052 -0.007731 -0.002498 -0.005045
6.71814 5.66283 4.90377 -0.002369 0.005295 -0.001435
3.76074 9.72083 9.47123 -0.008443 0.011447 0.009507
12.04598 5.07429 7.33729 -0.001394 -0.002100 -0.012689
9.30894 10.62571 4.67362 -0.014513 0.013827 0.015000
3.79009 11.17116 6.71703 0.008762 0.010843 0.011002
12.19186 4.89377 12.10958 -0.002303 -0.010119 0.007778
12.53015 9.01639 10.07852 0.003492 -0.021367 0.015861
3.09862 6.29220 2.45597 -0.004797 -0.007404 0.007681
3.31910 10.53653 0.60466 -0.002695 -0.002813 -0.002905
12.25043 11.52255 12.64320 0.001324 0.002160 -0.003905
7.76589 1.06615 10.19738 -0.000613 -0.010804 0.002855
4.79949 3.83600 7.97794 0.001085 -0.001080 -0.005608
9.76160 5.77776 13.27483 -0.009450 0.014790 -0.009291
6.49573 8.44896 11.37201 0.007781 0.012082 -0.002188
10.92648 2.78864 2.61063 0.000807 0.003214 0.008626
11.94898 11.34786 5.04996 0.000103 0.007754 0.001330
1.50493 1.26785 4.57399 0.014792 0.010342 -0.009379
10.35658 13.37228 10.31753 0.014614 0.008369 -0.003702
2.26000 3.71538 11.01165 0.003775 -0.000867 -0.013078
1.23452 1.01109 10.82808 -0.012477 0.011199 0.000577
4.70505 4.46444 5.12469 0.022177 0.029306 0.007865
8.17980 7.47572 4.87847 -0.016841 -0.016030 0.006560
2.02316 8.14985 9.15439 -0.020848 -0.003198 0.003507
5.93293 10.65000 9.37724 -0.013469 -0.001752 -0.004902
6.21414 1.43617 3.14753 0.015875 -0.001253 0.013109
10.52601 5.70318 9.01088 -0.002415 -0.007070 0.012226
13.04620 4.94127 5.20952 -0.008734 0.002073 0.008030
8.77762 10.92745 6.94193 -0.014486 0.012764 0.014895
10.24454 9.73825 2.72187 -0.004356 -0.000098 0.013675
1.34888 9.94939 11.91867 -0.001093 0.001804 -0.004804
1.05120 5.30561 0.47497 0.001635 -0.015405 0.013070
5.22766 10.40992 2.41096 0.005675 0.008768 -0.001922
5.39174 11.68169 4.53786 0.006025 0.007179 0.001776
2.22440 9.27947 6.20080 -0.004762 0.004987 0.006011
2.07556 7.99473 4.07833 -0.005437 0.008689 0.000469
6.50567 11.64563 6.71251 0.005775 -0.008268 -0.004514
7.52092 0.09887 7.72617 0.016133 -0.005204 0.001929
3.60753 1.73291 8.49991 -0.004050 0.002931 0.005874
2.58528 13.22468 7.49472 -0.001104 0.003245 -0.004109
5.37798 6.21449 9.67587 -0.002337 0.002803 -0.012999
8.93523 3.32526 11.86513 0.011422 -0.002075 0.010194
10.29062 7.73171 0.76784 -0.002498 0.002829 0.002421
12.02388 9.47815 0.85024 0.000623 -0.000127 0.001522
10.14217 11.52841 11.03933 0.008339 -0.000318 -0.008948
8.41277 9.77220 10.92308 0.006073 0.006881 -0.009759
1.24455 11.89515 0.10412 -0.000150 -0.001619 -0.000574
1.80956 12.59660 2.41907 0.007226 -0.005406 0.005273
11.07738 13.13576 3.24659 -0.004037 -0.001066 0.002563
10.51380 12.33826 0.97718 0.003214 -0.000297 0.000429
1.47258 1.84098 7.60181 -0.005120 -0.004654 -0.001424
10.92773 12.28690 7.70893 -0.006949 -0.004548 -0.001319
9.80624 1.12117 11.93765 0.000142 -0.001497 -0.005164
9.15876 1.90246 0.70676 -0.001907 0.003429 -0.005468
13.28146 2.69367 1.64297 -0.003370 0.000736 -0.004122
0.48500 1.86518 12.88699 -0.002981 -0.002069 0.000011
8.95955 4.09162 1.18237 -0.003097 0.004328 0.001852
7.05358 5.27885 2.23256 -0.008416 0.001896 -0.004482
8.49647 4.16336 6.12674 -0.001255 -0.000794 0.000599
10.39030 2.92254 5.06769 -0.002193 0.004340 -0.001998
7.26044 9.14498 7.21600 0.007207 0.002576 -0.004757
3.14426 6.19447 7.17565 -0.004762 -0.000430 -0.000916
1.11206 10.20031 9.28635 0.000420 0.009944 -0.002252
13.42697 12.19994 9.92566 -0.019554 0.002546 -0.002616
3.59247 0.31592 11.52757 -0.002055 0.009347 0.001227
4.75361 11.73288 11.02098 -0.000362 0.011195 0.002681
13.23163 3.37681 11.20681 0.005673 0.003546 -0.005129
11.50889 3.44403 9.41704 -0.003362 0.001067 -0.001024
1.17390 5.03446 6.91867 -0.002028 -0.005313 0.008318
2.91087 4.41448 8.56686 -0.000572 -0.003796 -0.007871
11.81821 7.33154 3.72039 0.005421 -0.002220 -0.008533
9.73527 8.46522 8.22033 -0.005878 0.001674 0.026630
7.79830 10.70022 2.45386 -0.004331 -0.006786 -0.003841
6.37956 12.59881 1.73216 -0.009976 -0.001323 -0.015081
7.87168 1.42135 5.00591 -0.000828 0.010844 0.003731
9.29779 13.04997 5.73693 0.005463 0.007001 0.014014
4.02271 2.71185 3.04765 0.010510 -0.001590 -0.002406
2.84752 3.46834 0.97666 0.001542 -0.003671 0.005980
5.87576 1.54549 12.05136 -0.007323 -0.007364 0.006574
7.06973 0.85827 0.61776 -0.002230 -0.003362 0.002020
11.28413 6.65877 10.34614 -0.005243 -0.005067 -0.004158
3.75793 2.88450 12.20977 -0.004004 0.001092 -0.002741
-----------------------------------------------------------------------------------
total drift: -0.035087 -0.011129 0.034452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6342051796 eV
energy without entropy= -1428.6836702018 energy(sigma->0) = -1428.65069352
d Force = 0.1586080E-03[-0.395E-04, 0.357E-03] d Energy = 0.1713411E-03-0.127E-04
d Force =-0.4639647E+00[-0.464E+00,-0.464E+00] d Ewald =-0.4639646E+00-0.777E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2167624E-03 (-0.3305979E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5052329 magnetization
free energy = -0.142863442248E+04 energy without entropy= -0.142868393253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.5828372E-04 (-0.7214387E-04)
number of electron 692.0000087 magnetization
augmentation part 29.5052275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9485
0.9485
free energy = -0.142863448077E+04 energy without entropy= -0.142868403224E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.4113543E-05 (-0.1505648E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5052275 magnetization
free energy = -0.142863447665E+04 energy without entropy= -0.142868403569E+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 -57.1567 2 -55.2424 3 -55.2592 4 -57.1717 5 -55.1045
6 -55.3090 7 -55.3256 8 -55.2089 9 -57.2476 10 -57.2681
11 -55.3566 12 -54.4400 13 -54.3208 14 -55.8729 15 -54.3741
16 -54.4918 17 -55.6899 18 -54.2665 19 -54.3676 20 -55.4143
21 -54.4195 22 -54.2576 23 -57.4382 24 -55.5438 25 -55.5401
26 -57.4764 27 -55.4426 28 -55.5487 29 -55.5153 30 -55.3639
31 -57.4139 32 -57.4641 33 -55.3361 34 -54.1378 35 -54.0880
36 -55.4476 37 -53.8985 38 -54.1578 39 -55.5914 40 -54.1574
41 -54.3231 42 -55.2713 43 -54.2836 44 -54.1435 45 -57.3185
46 -55.3464 47 -55.4270 48 -57.3122 49 -55.2952 50 -55.4951
51 -55.2692 52 -55.2149 53 -56.9573 54 -57.5077 55 -55.3910
56 -54.2224 57 -54.3091 58 -55.7197 59 -54.1966 60 -54.2930
61 -55.9973 62 -54.4024 63 -54.5759 64 -55.4217 65 -54.6809
66 -54.5241 67 -57.2347 68 -55.4086 69 -55.4057 70 -57.2933
71 -55.2464 72 -55.3499 73 -55.3974 74 -55.3285 75 -57.3346
76 -57.1882 77 -55.3223 78 -54.1858 79 -54.2376 80 -55.7646
81 -54.1496 82 -54.1992 83 -56.4626 84 -55.0508 85 -55.0492
86 -56.0616 87 -55.1946 88 -54.6332 89 -57.8824 90 -55.6124
91 -55.6190 92 -57.7324 93 -55.4253 94 -55.4532 95 -55.4352
96 -55.4126 97 -57.3633 98 -57.3060 99 -55.4636 100 -54.5591
101 -54.4471 102 -55.8811 103 -54.3325 104 -54.5365 105 -55.4794
106 -53.8071 107 -53.8667 108 -53.6676 109 -53.9948 110 -54.0625
111 -70.2752 112 -70.6206 113 -70.9205 114 -70.8875 115 -70.6968
116 -70.5764 117 -70.6091 118 -70.7053 119 -71.2020 120 -70.8099
121 -77.2628 122 -75.8503 123 -75.8152 124 -75.9490 125 -76.0056
126 -76.8735 127 -76.1099 128 -76.1973 129 -76.1523 130 -76.1676
131 -77.3135 132 -76.0955 133 -75.9490 134 -75.5379 135 -75.7644
136 -77.1881 137 -75.8620 138 -76.0250 139 -76.0194 140 -75.8942
141 -77.1454 142 -76.7000 143 -76.4535 144 -76.0789 145 -75.9933
146 -37.9619 147 -38.1171 148 -37.6274 149 -37.6379 150 -37.7585
151 -37.7665 152 -37.4818 153 -37.5198 154 -37.7547 155 -37.6543
156 -38.4146 157 -38.2259 158 -37.2944 159 -37.4203 160 -36.9678
161 -37.2922 162 -37.3448 163 -37.4350 164 -37.5894 165 -37.4524
166 -38.2943 167 -38.1308 168 -37.2564 169 -37.7291 170 -37.4203
171 -37.4460 172 -37.6329 173 -37.7333 174 -38.0398 175 -37.8721
176 -38.1847 177 -38.2725 178 -37.2742 179 -37.6924 180 -37.3817
181 -37.2107 182 -37.8806 183 -38.1218 184 -38.1913 185 -37.7521
186 -38.3379 187 -38.3756 188 -37.7158 189 -37.7610 190 -37.6136
191 -37.8297 192 -36.9004 193 -37.0557 194 -37.3468 195 -37.5895
196 -39.8549 197 -36.8288
E-fermi : -0.4082 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9918 2.00000
2 -22.6515 2.00000
3 -22.6479 2.00000
4 -22.6305 2.00000
5 -22.6225 2.00000
6 -22.5813 2.00000
7 -22.5624 2.00000
8 -22.5388 2.00000
9 -22.4694 2.00000
10 -22.4456 2.00000
11 -22.4012 2.00000
12 -22.3966 2.00000
13 -22.3552 2.00000
14 -22.2883 2.00000
15 -22.2269 2.00000
16 -22.1098 2.00000
17 -22.0933 2.00000
18 -21.9858 2.00000
19 -21.9352 2.00000
20 -21.8967 2.00000
21 -21.8876 2.00000
22 -21.8648 2.00000
23 -21.7959 2.00000
24 -21.7412 2.00000
25 -21.4983 2.00000
26 -20.2764 2.00000
27 -19.9561 2.00000
28 -19.8945 2.00000
29 -19.8774 2.00000
30 -19.7735 2.00000
31 -19.7341 2.00000
32 -19.7266 2.00000
33 -19.6969 2.00000
34 -19.6526 2.00000
35 -19.3864 2.00000
36 -18.1631 2.00000
37 -18.1055 2.00000
38 -17.9770 2.00000
39 -17.9338 2.00000
40 -17.7524 2.00000
41 -17.2835 2.00000
42 -17.1346 2.00000
43 -17.1176 2.00000
44 -16.9801 2.00000
45 -16.9071 2.00000
46 -16.8483 2.00000
47 -16.7665 2.00000
48 -16.6919 2.00000
49 -16.5952 2.00000
50 -16.4100 2.00000
51 -16.0236 2.00000
52 -15.9584 2.00000
53 -15.8635 2.00000
54 -15.7575 2.00000
55 -15.6239 2.00000
56 -15.3650 2.00000
57 -15.2717 2.00000
58 -15.2538 2.00000
59 -15.0703 2.00000
60 -15.0090 2.00000
61 -14.9901 2.00000
62 -14.7856 2.00000
63 -14.7560 2.00000
64 -14.7264 2.00000
65 -14.4251 2.00000
66 -14.3403 2.00000
67 -14.2916 2.00000
68 -14.2173 2.00000
69 -14.1998 2.00000
70 -14.1784 2.00000
71 -14.0870 2.00000
72 -14.0339 2.00000
73 -13.9927 2.00000
74 -13.9705 2.00000
75 -13.9287 2.00000
76 -13.8710 2.00000
77 -13.7178 2.00000
78 -13.6509 2.00000
79 -13.4966 2.00000
80 -13.3925 2.00000
81 -13.0461 2.00000
82 -12.9247 2.00000
83 -12.8829 2.00000
84 -12.7886 2.00000
85 -12.6661 2.00000
86 -12.5686 2.00000
87 -12.5520 2.00000
88 -12.5114 2.00000
89 -12.4521 2.00000
90 -12.2912 2.00000
91 -12.1751 2.00000
92 -12.0033 2.00000
93 -11.9726 2.00000
94 -11.7433 2.00000
95 -11.7037 2.00000
96 -11.6236 2.00000
97 -11.4652 2.00000
98 -11.4524 2.00000
99 -11.3284 2.00000
100 -11.2115 2.00000
101 -11.1686 2.00000
102 -11.0753 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 -3785.08354 162.70089 -2982.14690 -189.99544 2257.78691 1124.67904
Hartree 6034.17202 9700.20595 6520.02602 -313.39162 1152.65818 214.32669
E(xc) -2772.45139 -2774.08091 -2772.04724 0.98923 5.78543 4.88346
Local -10881.59808-18582.45428-12226.97515 530.10528 -3339.51533 -1259.66098
n-local -1259.78767 -1258.56977 -1257.77827 -8.21205 0.09690 -5.15484
augment 137.09263 139.37686 140.82932 -0.35772 2.29147 0.24964
Kinetic 11611.29359 11699.46176 11662.73526 -16.77261 -80.66978 -75.15839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5480630 -17.5451261 -19.5425743 2.3650740 -1.5662214 4.1646279
in kB -13.4011209 -11.4426530 -12.7453571 1.5424638 -1.0214647 2.7161043
external PRESSURE = -12.5297103 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
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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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0.454E+02 -.289E+02 -.232E+02 -.497E+02 0.304E+02 0.268E+02 0.431E+01 -.158E+01 -.357E+01 0.384E-04 0.572E-04 0.175E-05
0.751E+02 -.227E+01 0.976E+01 -.807E+02 0.190E+01 -.114E+02 0.559E+01 0.373E+00 0.167E+01 -.231E-04 0.173E-04 0.215E-03
-.518E+02 -.370E+02 0.303E+02 0.565E+02 0.406E+02 -.305E+02 -.468E+01 -.362E+01 0.264E+00 -.204E-03 -.441E-05 -.345E-04
0.482E+02 0.329E+02 -.629E+01 -.529E+02 -.366E+02 0.653E+01 0.467E+01 0.364E+01 -.240E+00 0.944E-04 0.594E-04 0.150E-03
0.653E+02 0.179E+02 0.126E+02 -.695E+02 -.200E+02 -.164E+02 0.417E+01 0.218E+01 0.375E+01 0.731E-04 -.138E-03 0.134E-03
0.652E+02 0.122E+02 -.879E+01 -.708E+02 -.125E+02 0.103E+02 0.557E+01 0.242E+00 -.155E+01 0.551E-04 -.125E-03 0.523E-03
-.622E+02 -.321E+02 -.494E+02 0.662E+02 0.338E+02 0.532E+02 -.402E+01 -.167E+01 -.384E+01 0.231E-04 -.198E-03 0.279E-04
-.710E+02 -.833E+01 -.314E+02 0.768E+02 0.809E+01 0.301E+02 -.576E+01 0.236E+00 0.133E+01 -.136E-03 0.296E-03 0.317E-03
0.115E+02 -.719E+01 0.424E+02 -.108E+02 0.749E+01 -.483E+02 -.741E+00 -.293E+00 0.588E+01 0.387E-03 -.930E-04 0.171E-04
0.483E+02 -.339E+02 0.473E+02 -.522E+02 0.368E+02 -.506E+02 0.383E+01 -.285E+01 0.331E+01 0.329E-03 -.126E-03 -.281E-03
-.179E+01 0.148E+02 -.592E+02 0.133E+01 -.146E+02 0.649E+02 0.455E+00 -.222E+00 -.569E+01 0.382E-03 -.150E-03 -.120E-03
-.375E+02 0.289E+02 -.382E+02 0.414E+02 -.316E+02 0.414E+02 -.398E+01 0.268E+01 -.318E+01 0.313E-04 -.108E-03 0.211E-04
-.401E+02 -.252E+02 -.931E+01 0.448E+02 0.289E+02 0.939E+01 -.473E+01 -.360E+01 -.834E-01 0.432E-03 -.226E-03 0.280E-04
0.555E+02 0.321E+02 0.177E+02 -.603E+02 -.355E+02 -.178E+02 0.485E+01 0.338E+01 0.803E-01 0.121E-04 -.441E-03 -.471E-04
0.416E+02 0.311E+02 0.382E+02 -.448E+02 -.356E+02 -.406E+02 0.324E+01 0.445E+01 0.240E+01 -.328E-03 -.354E-03 0.259E-03
0.479E+02 0.297E+02 0.110E+02 -.538E+02 -.297E+02 -.119E+02 0.589E+01 0.278E-01 0.840E+00 -.679E-03 -.219E-03 0.851E-04
-.457E+02 -.331E+02 -.479E+02 0.485E+02 0.373E+02 0.507E+02 -.284E+01 -.426E+01 -.279E+01 0.405E-03 0.122E-03 0.592E-03
-.680E+02 -.669E+01 -.526E+02 0.737E+02 0.601E+01 0.541E+02 -.575E+01 0.687E+00 -.154E+01 0.224E-03 0.720E-04 0.555E-03
0.653E+01 -.261E+02 -.577E+02 -.822E+01 0.277E+02 0.628E+02 0.170E+01 -.166E+01 -.517E+01 0.126E-04 -.242E-03 -.139E-03
0.732E+02 0.117E+02 -.890E-01 -.789E+02 -.125E+02 0.123E+01 0.572E+01 0.797E+00 -.114E+01 0.719E-05 -.125E-03 0.108E-03
-.339E+02 -.270E+02 0.652E+02 0.355E+02 0.295E+02 -.703E+02 -.152E+01 -.250E+01 0.514E+01 -.289E-03 -.515E-04 -.177E-03
-.412E+02 -.188E+02 0.142E+02 0.470E+02 0.199E+02 -.152E+02 -.577E+01 -.109E+01 0.993E+00 0.304E-03 0.136E-03 0.551E-03
-.405E+02 0.218E+02 0.636E+02 0.428E+02 -.232E+02 -.689E+02 -.231E+01 0.136E+01 0.526E+01 -.310E-03 0.519E-04 0.277E-04
0.242E+02 -.179E+02 -.568E+02 -.266E+02 0.193E+02 0.621E+02 0.242E+01 -.138E+01 -.522E+01 0.219E-03 -.659E-04 -.222E-03
0.229E+02 0.499E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.682E-01 0.504E+01 0.300E+01 0.328E-03 0.462E-03 -.251E-03
0.381E+02 0.214E+02 0.616E+02 -.416E+02 -.220E+02 -.663E+02 0.352E+01 0.622E+00 0.464E+01 0.382E-03 0.195E-03 0.368E-03
-.573E+00 -.468E+02 -.370E+02 0.494E+00 0.518E+02 0.399E+02 0.787E-01 -.507E+01 -.294E+01 -.926E-04 -.582E-04 -.306E-03
-.275E+02 -.339E+02 -.468E+02 0.309E+02 0.344E+02 0.516E+02 -.334E+01 -.479E+00 -.478E+01 0.129E-03 0.252E-03 -.416E-03
0.378E+02 -.164E+02 -.447E+02 -.398E+02 0.177E+02 0.500E+02 0.206E+01 -.137E+01 -.534E+01 -.322E-03 -.357E-05 -.455E-03
0.441E+02 -.301E+02 -.179E+02 -.489E+02 0.332E+02 0.184E+02 0.480E+01 -.313E+01 -.455E+00 0.134E-03 -.235E-03 -.651E-03
-.141E+02 0.258E+02 0.248E+02 0.163E+02 -.273E+02 -.299E+02 -.220E+01 0.149E+01 0.508E+01 -.328E-04 0.852E-03 0.312E-03
-.397E+02 0.360E+02 0.209E+02 0.446E+02 -.389E+02 -.214E+02 -.494E+01 0.294E+01 0.501E+00 0.478E-04 0.489E-03 0.410E-03
0.556E+02 0.288E+01 0.315E+02 -.611E+02 -.474E+01 -.358E+02 0.557E+01 0.186E+01 0.432E+01 -.168E-03 0.597E-03 -.133E-03
0.996E+01 -.185E+02 0.173E+02 -.129E+02 0.204E+02 -.222E+02 0.292E+01 -.184E+01 0.485E+01 0.307E-03 0.777E-04 0.326E-03
-----------------------------------------------------------------------------------------------
0.925E+01 0.386E+01 0.601E+02 0.455E-12 0.105E-11 -.330E-12 -.929E+01 -.389E+01 -.601E+02 -.860E-03 0.216E-01 0.199E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61064 6.01904 11.87020 0.006980 0.015183 0.001278
0.30229 6.72193 12.47123 0.009885 0.009973 0.001230
0.38599 7.99712 11.89328 0.011791 -0.005105 0.008218
12.77614 8.11034 10.86314 0.004267 0.013242 -0.007842
1.30824 8.94232 12.32803 -0.004948 0.007545 -0.010050
2.12113 8.53012 13.37723 -0.006128 -0.016172 0.001511
2.04844 7.24744 0.46902 -0.000576 0.002215 0.003960
1.14415 6.29187 0.02087 0.000641 -0.000884 0.005308
2.89643 7.22063 1.68856 0.006842 0.021481 0.009744
3.01254 9.36350 0.74766 0.009739 -0.001820 0.027016
3.65720 9.12181 3.11715 -0.003686 0.000618 0.001828
4.59255 10.14566 3.25329 -0.000445 0.000286 0.001733
4.68073 10.86330 4.44769 0.004923 0.006572 -0.002273
3.82773 10.53725 5.50000 0.005246 0.000451 -0.011551
2.89981 9.49559 5.37293 -0.004215 0.003056 -0.000670
2.81448 8.78873 4.18703 -0.002110 -0.001271 -0.004321
4.47135 12.34627 7.01781 -0.000004 -0.001202 -0.000990
5.85942 12.45015 7.05593 0.005214 -0.000602 0.004563
6.43824 0.04134 7.63380 -0.009020 0.005084 0.002019
5.62639 1.04897 8.15777 0.007119 -0.008022 -0.002849
4.23419 0.95211 8.07602 0.002149 0.006367 0.002996
3.66283 13.36818 7.50307 -0.009871 -0.000341 0.002764
7.18103 2.07857 9.85338 -0.001452 0.018359 0.008761
7.30008 3.45157 10.41880 -0.009642 -0.003761 -0.007680
6.34159 4.26332 9.80422 0.002229 0.016129 0.007777
5.65428 3.46183 8.76955 -0.001975 0.003917 -0.002434
6.13971 5.59686 10.14880 0.004699 -0.005377 -0.005579
7.01541 6.08500 11.11036 0.006904 0.002058 0.009259
7.99328 5.28068 11.70076 0.003553 -0.011010 0.003028
8.16001 3.93325 11.39950 -0.000561 0.014097 0.008019
8.84596 6.13776 12.55206 0.013086 -0.013688 0.009726
7.20919 7.48093 11.58844 0.000331 -0.024580 -0.016890
9.26602 8.59772 12.54144 0.011526 0.013804 0.005744
10.26590 8.54333 0.04857 0.001780 -0.006392 0.005276
11.25125 9.52115 0.08416 0.004104 -0.002974 0.008244
11.22130 10.57719 12.64784 0.004162 -0.000706 -0.000059
10.18800 10.67779 11.71645 0.003519 0.003550 -0.007546
9.21300 9.68697 11.65693 -0.000137 0.005358 -0.015021
12.57777 12.02437 0.42556 -0.003806 -0.001985 0.002388
0.44733 12.15719 0.79971 -0.009234 -0.002918 -0.007388
0.76704 12.56049 2.10201 -0.002663 -0.004227 -0.007143
13.20770 12.86286 2.99384 0.006296 0.001399 0.012070
11.87367 12.83892 2.56473 -0.004969 0.001841 -0.002411
11.55345 12.40641 1.29426 -0.000747 -0.001071 -0.010634
12.55663 12.38280 5.28925 -0.003163 -0.004121 -0.007399
12.60913 13.10040 6.56844 0.004446 -0.002183 -0.001483
0.19091 0.48418 6.50071 -0.006965 -0.004507 0.008015
0.67466 0.53331 5.07681 -0.011290 -0.010852 -0.000456
0.60909 1.17753 7.63361 0.013688 0.012637 -0.002868
13.31222 0.97301 8.78365 -0.007822 -0.006600 0.004272
12.15167 0.20459 8.76317 -0.012620 -0.001170 -0.006313
11.78742 12.95810 7.67503 0.001227 0.003457 0.002370
11.46054 0.30699 10.06110 -0.014429 -0.003134 0.002366
0.04540 1.49971 10.19645 0.012898 -0.014167 -0.001381
11.92321 1.48211 12.21580 0.007226 0.001229 -0.007416
10.57307 1.49523 12.61339 -0.002660 -0.001311 -0.003546
10.20677 1.94259 0.41113 -0.008137 0.000035 -0.000302
11.17687 2.41020 1.29908 0.002117 -0.002682 -0.011355
12.52287 2.37534 0.92570 -0.001662 -0.000050 0.004101
12.89710 1.90357 13.14073 0.001567 0.000216 0.001418
9.78030 3.40698 3.05982 -0.010286 0.007512 0.004666
8.83206 4.05556 2.26113 -0.003317 -0.000949 -0.007252
7.76856 4.74090 2.85627 -0.002290 0.002737 -0.003689
7.64033 4.78324 4.24322 -0.002475 -0.005963 -0.005005
8.58376 4.11731 5.03881 0.005990 -0.003753 -0.000021
9.64168 3.42961 4.45637 0.003359 -0.005929 -0.004362
5.40646 5.41184 5.41353 -0.016428 -0.024567 -0.007708
5.13195 6.55444 6.36009 0.000636 0.016306 0.007367
6.24129 7.40868 6.34728 0.001330 0.010506 0.003832
7.18479 6.91671 5.31999 0.014350 0.012543 -0.001883
6.38687 8.49370 7.20951 0.000837 -0.010500 -0.012344
5.31726 8.70703 8.06714 -0.015462 -0.007983 0.002004
4.16315 7.92190 8.03080 0.004577 -0.021942 -0.017251
4.03916 6.81269 7.18926 -0.011281 0.005409 0.009349
3.16077 8.55060 8.93860 0.003854 -0.003211 -0.003267
5.11908 9.81086 9.03778 -0.004750 -0.000430 -0.002306
3.05494 10.84520 10.00626 -0.014271 0.005546 0.001151
1.69022 11.00260 9.73825 0.008380 -0.015674 -0.006016
1.02482 12.17581 10.08686 0.004021 -0.016691 -0.004453
1.73001 13.25633 10.62459 -0.001188 0.010817 0.004532
3.05942 13.05452 11.01226 0.001801 0.000586 -0.002848
3.71400 11.85524 10.72906 0.002728 -0.010587 -0.005439
1.49377 3.65180 10.04350 -0.011615 -0.018971 0.015751
0.09220 3.07536 10.19703 0.007528 0.023851 -0.005697
12.56557 3.60933 9.21038 0.007824 -0.016053 0.021593
12.96199 4.33249 8.13667 0.005957 -0.010166 0.007506
0.90093 4.55289 7.85825 0.008525 0.005159 -0.017064
1.85798 4.20124 8.74689 0.002319 0.001129 -0.014575
11.07951 5.91036 7.93246 -0.005770 0.008643 -0.005205
10.87178 7.03867 7.01776 -0.001030 -0.007688 0.012435
11.51479 6.75362 5.80441 -0.002809 0.004816 0.001902
12.30002 5.50610 5.98965 0.002485 -0.001068 -0.007725
11.38780 7.58126 4.69060 -0.003963 0.003296 0.007703
10.63082 8.72911 4.90671 0.006542 -0.008823 0.015229
10.10872 9.05983 6.15934 -0.006606 0.008718 -0.003094
10.18718 8.22121 7.25939 0.011743 -0.006386 -0.019368
9.33225 10.31009 6.03661 0.024586 -0.031771 -0.012352
10.09971 9.71617 3.92955 0.007513 -0.009165 -0.014566
8.61655 11.74646 4.15400 -0.001478 -0.002328 -0.016716
7.82278 11.63820 3.00754 0.010685 -0.008524 0.011586
7.03366 12.71239 2.59476 0.000973 -0.002377 0.003065
7.04012 0.36197 3.34046 0.000591 0.008773 0.002391
7.88036 0.48431 4.45305 -0.005512 0.005847 -0.001778
8.66770 12.95801 4.85530 0.000774 0.001146 -0.000853
5.59024 1.72640 1.94706 0.006241 -0.000988 0.003547
4.40626 2.46140 2.05744 -0.002782 0.006565 0.005925
3.76206 2.87828 0.89517 0.001006 0.000306 0.008893
4.27935 2.55668 13.10718 -0.002094 0.001932 0.021807
5.46009 1.81967 13.02143 0.009588 -0.011271 -0.004591
6.13481 1.41056 0.70060 0.002699 -0.001377 -0.017280
12.06644 6.91303 10.95773 -0.000088 -0.017768 0.002821
3.39247 8.54132 1.84530 -0.007284 -0.001145 -0.010219
6.18503 2.16093 8.84514 -0.003198 -0.006867 -0.003056
8.41062 7.47486 12.34273 -0.002920 0.004428 0.002409
13.38837 13.07916 4.39229 -0.001059 0.002034 0.001436
12.28259 1.06038 10.90043 -0.008362 -0.001967 -0.004720
6.71801 5.66279 4.90369 -0.000308 0.005178 -0.002445
3.76049 9.72080 9.47122 -0.010186 0.011511 0.008808
12.04587 5.07405 7.33719 -0.001975 -0.001515 -0.011352
9.30882 10.62568 4.67365 -0.012576 0.009804 0.017247
3.79030 11.17131 6.71716 0.011447 0.014221 0.013044
12.19211 4.89362 12.10985 0.000228 -0.007023 0.008041
12.53029 9.01617 10.07880 0.000642 -0.014081 0.008019
3.09836 6.29224 2.45619 -0.005927 -0.003338 0.008144
3.31908 10.53660 0.60468 -0.001867 -0.001092 -0.001936
12.25039 11.52249 12.64313 0.003030 0.004429 -0.002969
7.76574 1.06591 10.19749 -0.004036 -0.004841 0.002431
4.79968 3.83603 7.97795 0.000639 -0.000648 -0.006738
9.76170 5.77769 13.27461 -0.001848 0.012473 -0.003865
6.49632 8.44932 11.37144 0.012262 0.007917 -0.004148
10.92629 2.78876 2.61048 0.001027 0.003736 0.009102
11.94882 11.34789 5.04985 -0.001379 0.005655 0.000172
1.50502 1.26770 4.57399 0.010885 0.005814 -0.007346
10.35652 13.37212 10.31738 0.009667 0.005764 -0.002136
2.26038 3.71499 11.01121 0.006197 -0.002338 -0.012739
1.23454 1.01100 10.82813 -0.017285 0.017392 -0.000065
4.70503 4.46449 5.12473 0.012193 0.015590 0.003239
8.17974 7.47560 4.87869 -0.008185 -0.012454 0.003523
2.02297 8.14964 9.15415 -0.016613 -0.001284 0.001452
5.93253 10.65028 9.37704 -0.013182 -0.000331 -0.006224
6.21460 1.43624 3.14762 0.015749 -0.000010 0.012682
10.52618 5.70302 9.01109 -0.000277 -0.006208 0.008776
13.04623 4.94113 5.20958 -0.007064 0.000184 0.006176
8.77737 10.92754 6.94195 -0.008144 0.004663 0.006340
10.24449 9.73825 2.72204 -0.002788 -0.000935 0.007206
1.34899 9.94942 11.91860 -0.001228 -0.000663 -0.003785
1.05126 5.30550 0.47527 0.002399 -0.010885 0.011508
5.22781 10.41008 2.41086 0.005239 0.008874 -0.001232
5.39192 11.68181 4.53784 0.010236 0.011910 0.002226
2.22455 9.28006 6.20100 -0.009356 0.003293 0.010862
2.07537 7.99511 4.07850 -0.004666 0.009537 0.000429
6.50565 11.64571 6.71252 0.005141 -0.006802 -0.003561
7.52122 0.09903 7.72661 0.012114 -0.005685 0.001450
3.60773 1.73315 8.50026 -0.003275 0.000437 0.004536
2.58531 13.22479 7.49448 -0.000135 0.003052 -0.003863
5.37826 6.21455 9.67555 -0.001566 0.001890 -0.012846
8.93523 3.32517 11.86520 0.010304 -0.000529 0.009911
10.29041 7.73163 0.76769 -0.002151 0.004475 0.002237
12.02384 9.47817 0.85031 0.000875 0.000277 0.001671
10.14261 11.52835 11.03912 0.007570 -0.000641 -0.009546
8.41307 9.77223 10.92247 0.005614 0.006154 -0.008959
1.24439 11.89491 0.10407 0.000938 -0.001789 -0.000810
1.80959 12.59639 2.41908 0.005519 -0.005675 0.004944
11.07730 13.13578 3.24661 -0.002695 -0.001815 0.001293
10.51377 12.33819 0.97714 0.002165 -0.000276 -0.000027
1.47254 1.84091 7.60179 -0.004723 -0.004062 -0.001932
10.92760 12.28682 7.70872 -0.005639 -0.003564 -0.001154
9.80629 1.12116 11.93741 -0.000033 -0.000976 -0.003838
9.15869 1.90259 0.70654 -0.004083 0.003541 -0.004513
13.28130 2.69371 1.64297 -0.002868 0.000850 -0.004042
0.48507 1.86515 12.88703 -0.005256 -0.002217 -0.000036
8.95939 4.09180 1.18234 -0.003320 0.004200 0.001086
7.05334 5.27901 2.23264 -0.007257 0.000651 -0.003234
8.49640 4.16340 6.12679 -0.001306 -0.001059 -0.000268
10.39025 2.92269 5.06750 -0.001801 0.003827 -0.001612
7.26035 9.14508 7.21599 0.004674 0.000666 -0.004914
3.14412 6.19441 7.17559 -0.003769 0.001048 -0.000366
1.11197 10.20032 9.28606 0.000455 0.012111 -0.001187
13.42684 12.20012 9.92555 -0.021305 0.003185 -0.002645
3.59217 0.31614 11.52734 -0.001127 0.008559 0.001168
4.75360 11.73294 11.02077 -0.001192 0.010751 0.002419
13.23176 3.37710 11.20676 0.006721 0.002159 -0.007560
11.50891 3.44410 9.41691 -0.002704 0.001011 -0.000580
1.17382 5.03443 6.91860 -0.000727 -0.003586 0.004331
2.91083 4.41411 8.56647 0.003249 -0.002561 -0.008832
11.81815 7.33156 3.72051 0.005405 -0.002019 -0.008548
9.73527 8.46527 8.22049 -0.004164 0.000420 0.022911
7.79836 10.69993 2.45407 -0.004684 -0.003471 -0.002337
6.37950 12.59882 1.73203 -0.006938 -0.000433 -0.010762
7.87170 1.42141 5.00587 -0.000249 0.008050 0.002524
9.29789 13.04987 5.73719 0.005334 0.006663 0.013817
4.02322 2.71174 3.04797 0.008074 -0.000112 0.000004
2.84766 3.46828 0.97714 0.001113 -0.003306 0.005199
5.87554 1.54512 12.05135 -0.007669 -0.007185 0.007258
7.06975 0.85794 0.61770 -0.001435 -0.003826 0.001837
11.28428 6.65843 10.34631 -0.007255 -0.005867 -0.005472
3.75786 2.88442 12.21012 -0.005231 0.002182 -0.004944
-----------------------------------------------------------------------------------
total drift: -0.036947 -0.013430 0.019309
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6344766543 eV
energy without entropy= -1428.6840356934 energy(sigma->0) = -1428.65099633
d Force = 0.2650837E-03[ 0.236E-03, 0.294E-03] d Energy = 0.2714747E-03-0.639E-05
d Force =-0.2089800E+00[-0.209E+00,-0.209E+00] d Ewald =-0.2089797E+00-0.249E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000271 1 .order -0.000265 -0.000294 -0.000236
(g-gl).g = 0.268E-02 g.g = 0.252E-02 gl.gl = 0.165E-02
g(Force) = 0.252E-02 g(Stress)= 0.000E+00 ortho =-0.108E-03
gamma = 1.61940
trial = 0.12499
opt step = 0.49997 (harmonic = 0.63966) maximal distance =0.00237238
next E = -1428.634957 (d E = -0.00075)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1308289E-03 (-0.2950485E-01)
number of electron 692.0000087 magnetization
augmentation part 29.5051713 magnetization
free energy = -0.142863434994E+04 energy without entropy= -0.142868397783E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.5014292E-03 (-0.6276193E-03)
number of electron 692.0000087 magnetization
augmentation part 29.5051902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
0.9621
free energy = -0.142863485137E+04 energy without entropy= -0.142868458813E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.3274354E-04 (-0.1597961E-04)
number of electron 692.0000087 magnetization
augmentation part 29.5049914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
0.9794 2.0337
free energy = -0.142863481862E+04 energy without entropy= -0.142868455299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.4150861E-06 (-0.7666705E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5049914 magnetization
free energy = -0.142863481821E+04 energy without entropy= -0.142868466312E+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 -55.2409 3 -55.2578 4 -57.1721 5 -55.1043
6 -55.3081 7 -55.3245 8 -55.2083 9 -57.2471 10 -57.2675
11 -55.3558 12 -54.4394 13 -54.3192 14 -55.8724 15 -54.3725
16 -54.4917 17 -55.6884 18 -54.2659 19 -54.3675 20 -55.4133
21 -54.4195 22 -54.2576 23 -57.4375 24 -55.5444 25 -55.5400
26 -57.4763 27 -55.4431 28 -55.5498 29 -55.5154 30 -55.3642
31 -57.4145 32 -57.4634 33 -55.3362 34 -54.1384 35 -54.0885
36 -55.4478 37 -53.8980 38 -54.1579 39 -55.5920 40 -54.1580
41 -54.3243 42 -55.2721 43 -54.2850 44 -54.1444 45 -57.3189
46 -55.3465 47 -55.4272 48 -57.3123 49 -55.2961 50 -55.4961
51 -55.2693 52 -55.2151 53 -56.9587 54 -57.5081 55 -55.3909
56 -54.2224 57 -54.3089 58 -55.7199 59 -54.1972 60 -54.2938
61 -55.9975 62 -54.4026 63 -54.5757 64 -55.4212 65 -54.6814
66 -54.5246 67 -57.2333 68 -55.4061 69 -55.4033 70 -57.2927
71 -55.2450 72 -55.3481 73 -55.3949 74 -55.3260 75 -57.3316
76 -57.1867 77 -55.3198 78 -54.1837 79 -54.2343 80 -55.7613
81 -54.1471 82 -54.1979 83 -56.4642 84 -55.0522 85 -55.0494
86 -56.0615 87 -55.1937 88 -54.6320 89 -57.8841 90 -55.6139
91 -55.6206 92 -57.7329 93 -55.4263 94 -55.4545 95 -55.4365
96 -55.4141 97 -57.3631 98 -57.3072 99 -55.4651 100 -54.5608
101 -54.4493 102 -55.8825 103 -54.3338 104 -54.5377 105 -55.4819
106 -53.8082 107 -53.8678 108 -53.6696 109 -53.9962 110 -54.0637
111 -70.2756 112 -70.6215 113 -70.9197 114 -70.8867 115 -70.6978
116 -70.5770 117 -70.6065 118 -70.7022 119 -71.2023 120 -70.8097
121 -77.2627 122 -75.8479 123 -75.8197 124 -75.9479 125 -76.0052
126 -76.8733 127 -76.1067 128 -76.1980 129 -76.1549 130 -76.1659
131 -77.3147 132 -76.0961 133 -75.9478 134 -75.5400 135 -75.7665
136 -77.1845 137 -75.8644 138 -76.0276 139 -76.0144 140 -75.8940
141 -77.1483 142 -76.7000 143 -76.4545 144 -76.0747 145 -75.9967
146 -37.9596 147 -38.1127 148 -37.6264 149 -37.6408 150 -37.7623
151 -37.7648 152 -37.4796 153 -37.5184 154 -37.7539 155 -37.6539
156 -38.4132 157 -38.2243 158 -37.2949 159 -37.4210 160 -36.9680
161 -37.2922 162 -37.3459 163 -37.4345 164 -37.5892 165 -37.4541
166 -38.2951 167 -38.1296 168 -37.2559 169 -37.7311 170 -37.4210
171 -37.4442 172 -37.6345 173 -37.7323 174 -38.0404 175 -37.8729
176 -38.1805 177 -38.2697 178 -37.2720 179 -37.6923 180 -37.3798
181 -37.2100 182 -37.8790 183 -38.1216 184 -38.1946 185 -37.7549
186 -38.3391 187 -38.3718 188 -37.7148 189 -37.7588 190 -37.6120
191 -37.8315 192 -36.9034 193 -37.0562 194 -37.3466 195 -37.5901
196 -39.8576 197 -36.8316
E-fermi : -0.4086 XC(G=0): -7.3478 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9920 2.00000
2 -22.6517 2.00000
3 -22.6425 2.00000
4 -22.6293 2.00000
5 -22.6219 2.00000
6 -22.5823 2.00000
7 -22.5656 2.00000
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9 -22.4708 2.00000
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120 -10.1054 2.00000
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128 -9.4184 2.00000
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132 -9.1181 2.00000
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258 -4.8428 2.00000
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278 -3.8683 2.00000
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281 -3.6077 2.00000
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283 -3.4526 2.00000
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286 -3.4102 2.00000
287 -3.2731 2.00000
288 -3.1388 2.00000
289 -3.0641 2.00000
290 -2.9888 2.00000
291 -2.9347 2.00000
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336 -1.4746 2.00000
337 -1.4586 2.00000
338 -1.4159 2.00000
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341 -1.2134 2.00000
342 -0.8954 2.00310
343 -0.7252 2.04772
344 -0.6568 2.07084
345 -0.5667 1.97517
346 -0.5440 1.90317
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348 0.5865 -0.00000
349 0.7872 -0.00000
350 0.8459 -0.00000
351 1.0206 -0.00000
352 1.1465 -0.00000
353 1.5999 -0.00000
354 1.6178 -0.00000
355 1.7688 -0.00000
356 1.7923 -0.00000
357 1.8427 -0.00000
358 1.9080 -0.00000
359 1.9249 -0.00000
360 2.1157 -0.00000
361 2.1762 -0.00000
362 2.6804 -0.00000
363 2.9179 -0.00000
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380 3.7713 -0.00000
381 3.8093 -0.00000
382 3.9853 -0.00000
383 4.0702 -0.00000
384 4.1718 -0.00000
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392 4.7554 -0.00000
393 4.7993 -0.00000
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395 4.8660 -0.00000
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401 5.0422 0.00000
402 5.0904 0.00000
403 5.1003 0.00000
404 5.1326 0.00000
405 5.2168 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 -18.584 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
9.120 -4.354 -0.452 -0.033 -0.312 -0.105 -0.004 -0.069
-4.354 2.230 0.286 0.054 0.239 0.067 0.003 0.045
-0.452 0.286 1.889 -0.197 0.244 0.204 -0.039 0.034
-0.033 0.054 -0.197 1.396 0.210 -0.039 0.118 0.027
-0.312 0.239 0.244 0.210 1.525 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 0.118 0.028 -0.006 0.011 0.003
-0.069 0.045 0.034 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 -3785.08842 164.68045 -2983.49503 -188.05795 2257.00793 1125.92384
Hartree 6034.97674 9701.32262 6518.81469 -312.25654 1152.33250 214.86244
E(xc) -2772.44266 -2774.06344 -2772.03366 0.99171 5.78357 4.88648
Local -10882.54068-18585.36422-12224.46917 527.15028 -3338.47618 -1261.32788
n-local -1259.76565 -1258.53734 -1257.75090 -8.22083 0.11976 -5.16318
augment 137.09922 139.37318 140.83960 -0.35906 2.29329 0.24857
Kinetic 11611.36789 11699.17930 11662.69781 -16.84626 -80.67655 -75.21197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5791763 -17.5950458 -19.5822723 2.4013380 -1.6156646 4.2182852
in kB -13.4214124 -11.4752099 -12.7712475 1.5661146 -1.0537108 2.7510987
external PRESSURE = -12.5559566 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.934E+01 0.399E+01 0.600E+02 0.728E-13 0.210E-12 0.330E-12 -.934E+01 -.396E+01 -.599E+02 -.359E-01 -.382E-01 -.335E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61121 6.01874 11.87054 0.005680 0.000183 0.008513
0.30277 6.72174 12.47153 0.015870 -0.000639 0.011306
0.38660 7.99652 11.89358 0.005603 0.012489 -0.002927
12.77631 8.10957 10.86311 0.022623 -0.003907 0.023378
1.30854 8.94234 12.32824 -0.004145 0.004064 -0.009047
2.12124 8.53020 13.37785 -0.009872 -0.005833 -0.008068
2.04837 7.24778 0.46980 0.001615 -0.000861 0.006806
1.14454 6.29187 0.02156 -0.006615 -0.012050 0.005863
2.89610 7.22125 1.68954 0.007350 0.010986 0.007616
3.01258 9.36381 0.74824 0.004759 -0.008613 0.021482
3.65704 9.12254 3.11741 0.009367 0.017937 0.020945
4.59302 10.14666 3.25324 -0.017585 -0.019998 0.001982
4.68150 10.86425 4.44756 -0.022911 -0.013910 0.014651
3.82823 10.53831 5.50045 0.002132 -0.015889 -0.034615
2.89959 9.49674 5.37366 0.025877 0.013319 -0.031730
2.81425 8.78973 4.18749 -0.000142 0.003280 0.002239
4.47197 12.34699 7.01815 -0.013877 -0.008319 -0.005180
5.85971 12.45076 7.05627 0.023973 -0.011194 0.001129
6.43888 0.04156 7.63451 -0.005176 -0.000660 -0.004499
5.62632 1.04854 8.15806 0.012163 0.008028 0.006871
4.23419 0.95235 8.07653 -0.003486 0.002507 -0.002404
3.66299 13.36851 7.50297 -0.016897 0.010725 0.009023
7.18071 2.07830 9.85372 0.006416 -0.003037 0.011598
7.29999 3.45124 10.41886 0.002645 0.005647 0.007210
6.34191 4.26330 9.80428 0.001451 0.007140 0.002582
5.65449 3.46166 8.76979 -0.002964 0.002169 -0.005174
6.14036 5.59686 10.14814 0.005120 0.010618 0.006499
7.01584 6.08532 11.11014 0.002480 -0.006405 0.004465
7.99349 5.28063 11.70065 0.000383 0.004922 0.007651
8.16006 3.93334 11.39973 -0.002788 -0.004861 -0.001504
8.84632 6.13772 12.55218 -0.010528 -0.005865 -0.010524
7.20989 7.48126 11.58816 -0.005370 -0.012440 -0.021734
9.26639 8.59787 12.54100 0.002377 0.022123 -0.000473
10.26568 8.54362 0.04855 0.009568 -0.006708 0.007590
11.25129 9.52131 0.08427 -0.002999 -0.003910 0.003385
11.22138 10.57718 12.64747 0.003569 -0.010256 0.010422
10.18841 10.67750 11.71570 0.004004 0.006988 -0.005890
9.21315 9.68702 11.65591 0.008736 -0.001158 -0.007478
12.57769 12.02445 0.42540 -0.010215 -0.007594 -0.001430
0.44715 12.15679 0.79968 -0.007854 -0.000935 -0.007729
0.76696 12.55998 2.10195 0.002532 -0.000968 -0.008003
13.20757 12.86281 2.99356 0.006220 -0.001018 0.014800
11.87349 12.83875 2.56462 -0.008824 0.004441 -0.004758
11.55327 12.40633 1.29401 0.001790 0.000592 -0.004056
12.55648 12.38256 5.28886 -0.002372 0.006450 0.000149
12.60893 13.10037 6.56803 0.001817 -0.005958 0.002800
0.19066 0.48411 6.50043 -0.005812 -0.005431 0.006200
0.67441 0.53288 5.07659 0.006545 0.004449 -0.005654
0.60887 1.17753 7.63322 0.005999 0.008256 0.011182
13.31192 0.97284 8.78356 -0.005302 0.000074 -0.004850
12.15133 0.20434 8.76287 -0.009023 0.000838 -0.005137
11.78718 12.95795 7.67462 -0.000770 0.000948 0.001874
11.46008 0.30659 10.06085 0.005900 0.006932 -0.004723
0.04468 1.50044 10.19637 0.029723 -0.046320 -0.003090
11.92307 1.48178 12.21564 0.007873 0.006765 -0.003685
10.57287 1.49523 12.61319 -0.002795 -0.004254 -0.006755
10.20645 1.94275 0.41082 -0.000465 -0.002267 -0.005238
11.17662 2.41026 1.29874 -0.004183 -0.000572 -0.007778
12.52261 2.37536 0.92555 0.000178 -0.003558 -0.001367
12.89702 1.90341 13.14052 0.005090 0.001350 0.006429
9.77971 3.40730 3.05959 -0.006909 0.005027 -0.003228
8.83143 4.05582 2.26091 -0.002406 -0.001184 -0.004278
7.76792 4.74093 2.85633 -0.000868 0.006569 -0.014015
7.64017 4.78326 4.24314 -0.009445 -0.006044 0.002872
8.58335 4.11721 5.03889 0.007548 -0.000287 -0.002753
9.64127 3.42983 4.45604 0.005008 -0.007343 0.002595
5.40608 5.41154 5.41302 0.010275 0.022519 0.014285
5.13160 6.55446 6.35974 -0.006928 0.018100 0.014321
6.24075 7.40886 6.34726 0.008864 0.000811 -0.006189
7.18470 6.91653 5.31992 -0.017253 0.006246 0.016726
6.38635 8.49382 7.20945 0.006918 -0.001442 -0.006118
5.31678 8.70717 8.06737 -0.003322 -0.015164 -0.011383
4.16300 7.92173 8.03052 -0.006458 -0.009104 -0.001390
4.03877 6.81276 7.18925 -0.005856 -0.009284 -0.005962
3.16034 8.55051 8.93821 -0.008192 -0.008685 0.001879
5.11852 9.81099 9.03755 -0.017468 0.004222 0.003810
3.05382 10.84555 10.00617 0.009132 -0.003263 -0.000445
1.68939 11.00304 9.73780 0.007369 -0.022576 -0.007091
1.02425 12.17635 10.08654 0.008908 -0.023444 -0.003246
1.72979 13.25646 10.62452 -0.008689 0.005660 -0.001756
3.05914 13.05458 11.01178 0.007172 0.004110 0.001654
3.71380 11.85536 10.72873 -0.005269 -0.011909 -0.006976
1.49429 3.65147 10.04278 -0.016620 -0.022568 0.007829
0.09241 3.07519 10.19677 0.003969 0.040486 0.004659
12.56573 3.60955 9.21029 0.008648 -0.016936 0.016665
12.96207 4.33245 8.13630 0.007819 -0.014694 0.015061
0.90101 4.55286 7.85762 -0.001849 0.000786 -0.007133
1.85812 4.20099 8.74591 -0.008332 -0.004089 -0.002706
11.07959 5.91011 7.93273 -0.008471 0.003279 0.003126
10.87196 7.03857 7.01835 0.003112 -0.009416 -0.000387
11.51495 6.75361 5.80477 -0.001583 -0.003944 0.007010
12.30003 5.50546 5.98973 -0.009128 0.015761 -0.004960
11.38781 7.58135 4.69108 0.000664 -0.006948 0.008282
10.63093 8.72891 4.90743 0.000207 0.007086 0.000113
10.10872 9.06007 6.15976 -0.002172 -0.001943 -0.000902
10.18729 8.22109 7.25951 0.002522 0.001844 0.002416
9.33228 10.30987 6.03669 -0.004073 0.001214 0.010136
10.09974 9.71594 3.92980 0.001301 -0.004568 0.004850
8.61609 11.74644 4.15410 0.017042 -0.003258 0.005467
7.82279 11.63792 3.00783 -0.001566 -0.007891 -0.004962
7.03378 12.71242 2.59474 -0.000444 -0.012640 -0.003587
7.04091 0.36179 3.34074 -0.007483 0.003908 -0.011907
7.88088 0.48399 4.45315 0.001483 0.019120 0.016819
8.66807 12.95785 4.85605 -0.008098 -0.003436 -0.016942
5.59106 1.72638 1.94769 0.000789 -0.000812 -0.020133
4.40669 2.46138 2.05827 0.022347 -0.007463 -0.006630
3.76241 2.87815 0.89591 0.000400 0.001924 0.017319
4.27938 2.55673 13.10791 0.012848 -0.011915 0.023270
5.46005 1.81893 13.02165 -0.001585 -0.001698 -0.002746
6.13514 1.40980 0.70053 -0.010157 0.009395 0.003542
12.06675 6.91215 10.95800 0.006319 -0.007721 0.003815
3.39231 8.54189 1.84611 -0.008525 -0.007631 -0.018690
6.18469 2.16048 8.84561 0.001329 0.004855 0.001342
8.41085 7.47515 12.34317 -0.008463 -0.007134 -0.004642
13.38824 13.07893 4.39204 0.000092 0.002263 -0.002359
12.28219 1.06037 10.90016 -0.009086 -0.000745 -0.004758
6.71761 5.66270 4.90347 0.008061 0.007137 -0.004266
3.75973 9.72071 9.47117 -0.012974 0.014716 0.007284
12.04551 5.07334 7.33692 -0.003021 0.003982 -0.007589
9.30846 10.62560 4.67376 -0.004818 -0.002404 0.021542
3.79092 11.17177 6.71754 0.017901 0.024058 0.018294
12.19286 4.89319 12.11065 0.001190 0.001200 0.004089
12.53071 9.01553 10.07963 -0.011622 0.009546 -0.019174
3.09757 6.29237 2.45687 -0.001629 0.006521 0.005281
3.31900 10.53679 0.60472 0.001523 0.003874 -0.000368
12.25027 11.52233 12.64291 0.009905 0.013073 -0.001545
7.76528 1.06519 10.19781 -0.009970 0.015767 -0.001882
4.80024 3.83612 7.97798 -0.002484 -0.000951 -0.008591
9.76202 5.77746 13.27397 0.020408 0.005789 0.018259
6.49809 8.45039 11.36972 0.013908 -0.010337 0.005192
10.92574 2.78912 2.61006 0.003995 0.002934 0.010999
11.94833 11.34799 5.04954 -0.003327 -0.004555 -0.002058
1.50531 1.26725 4.57399 -0.004198 -0.004598 -0.001776
10.35633 13.37164 10.31690 -0.005067 0.001277 0.005910
2.26153 3.71382 11.00988 0.005443 0.003092 -0.006174
1.23459 1.01074 10.82829 -0.037166 0.038644 -0.005169
4.70498 4.46467 5.12485 -0.019255 -0.029695 -0.012764
8.17955 7.47523 4.87933 0.017373 -0.000171 -0.011083
2.02242 8.14902 9.15344 -0.001907 0.007459 0.001392
5.93134 10.65112 9.37644 -0.005958 -0.004696 -0.004924
6.21597 1.43647 3.14787 0.011232 0.003915 0.013480
10.52668 5.70253 9.01170 0.002412 -0.002290 -0.004915
13.04631 4.94070 5.20975 -0.002221 -0.003343 -0.001447
8.77660 10.92781 6.94200 0.014645 -0.018821 -0.019162
10.24437 9.73827 2.72254 0.002353 -0.004559 -0.012092
1.34931 9.94952 11.91840 -0.001797 -0.008755 -0.000687
1.05143 5.30514 0.47618 0.004660 0.002669 0.006123
5.22828 10.41056 2.41057 0.003674 0.008549 0.000521
5.39245 11.68218 4.53780 0.023474 0.026690 0.003657
2.22498 9.28184 6.20160 -0.022940 -0.002485 0.025071
2.07480 7.99623 4.07902 -0.000949 0.012473 0.000177
6.50559 11.64594 6.71253 0.002921 -0.002206 -0.000953
7.52211 0.09953 7.72793 0.000086 -0.007178 -0.000833
3.60832 1.73386 8.50133 -0.001201 -0.007065 -0.000178
2.58540 13.22510 7.49376 0.002938 0.002405 -0.003229
5.37910 6.21474 9.67457 0.000661 -0.001289 -0.011771
8.93523 3.32490 11.86542 0.006902 0.004003 0.008588
10.28979 7.73137 0.76726 -0.001046 0.009495 0.001123
12.02372 9.47823 0.85054 0.001704 0.001359 0.001742
10.14391 11.52815 11.03848 0.004871 -0.000868 -0.011439
8.41398 9.77232 10.92067 0.003452 0.004110 -0.006398
1.24390 11.89421 0.10393 0.004311 -0.002056 -0.001895
1.80966 12.59578 2.41909 -0.000001 -0.006135 0.003448
11.07709 13.13584 3.24664 0.001457 -0.004066 -0.002942
10.51367 12.33798 0.97701 -0.001371 -0.000173 -0.001823
1.47242 1.84070 7.60174 -0.003666 -0.002468 -0.003530
10.92723 12.28659 7.70809 -0.001811 -0.000814 -0.000682
9.80644 1.12113 11.93668 -0.000683 0.000297 -0.000188
9.15850 1.90296 0.70589 -0.011125 0.003533 -0.001393
13.28082 2.69383 1.64298 -0.001555 0.000861 -0.004495
0.48528 1.86507 12.88714 -0.012792 -0.002524 -0.000134
8.95891 4.09233 1.18223 -0.003514 0.003566 -0.002029
7.05261 5.27947 2.23288 -0.003862 -0.002783 -0.000238
8.49619 4.16352 6.12694 -0.001175 -0.001883 -0.003087
10.39011 2.92315 5.06695 -0.000751 0.002287 -0.000826
7.26006 9.14540 7.21597 -0.003219 -0.005644 -0.005523
3.14373 6.19425 7.17540 -0.000724 0.005168 0.001056
1.11170 10.20035 9.28518 0.001041 0.018407 0.002204
13.42647 12.20066 9.92523 -0.027588 0.004696 -0.002851
3.59125 0.31679 11.52668 0.001810 0.005429 0.000889
4.75354 11.73311 11.02016 -0.004488 0.009358 0.001612
13.23215 3.37797 11.20664 0.009914 -0.002089 -0.015364
11.50896 3.44432 9.41650 -0.000741 0.000576 0.000599
1.17359 5.03434 6.91837 0.003280 0.002390 -0.008971
2.91072 4.41299 8.56532 0.015821 0.002069 -0.011382
11.81796 7.33163 3.72090 0.005053 -0.001455 -0.008340
9.73529 8.46543 8.22097 0.000904 -0.003523 0.011170
7.79855 10.69909 2.45468 -0.005746 0.007208 0.001882
6.37932 12.59884 1.73166 0.002765 0.002171 0.002741
7.87175 1.42156 5.00574 0.001293 -0.000615 -0.001582
9.29819 13.04957 5.73797 0.005191 0.005523 0.012989
4.02477 2.71141 3.04896 0.000299 0.004315 0.007285
2.84808 3.46810 0.97858 0.000036 -0.002441 0.002300
5.87488 1.54399 12.05133 -0.008827 -0.006007 0.009170
7.06979 0.85693 0.61752 0.001284 -0.005091 0.001093
11.28471 6.65739 10.34684 -0.014384 -0.008546 -0.010662
3.75766 2.88416 12.21117 -0.008421 0.005145 -0.011493
-----------------------------------------------------------------------------------
total drift: -0.035699 -0.007322 0.035261
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6348182096 eV
energy without entropy= -1428.6846631214 energy(sigma->0) = -1428.65143318
d Force = 0.2918242E-03[-0.125E-03, 0.709E-03] d Energy = 0.3415552E-03-0.497E-04
d Force =-0.6264957E+00[-0.626E+00,-0.627E+00] d Ewald =-0.6264968E+00 0.108E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2857426E-03 (-0.8061468E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5045356 magnetization
free energy = -0.142863510437E+04 energy without entropy= -0.142868485100E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1425920E-03 (-0.1765996E-03)
number of electron 692.0000087 magnetization
augmentation part 29.5043284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
0.9447
free energy = -0.142863524696E+04 energy without entropy= -0.142868503317E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) : 0.8332747E-05 (-0.4273112E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5043284 magnetization
free energy = -0.142863523863E+04 energy without entropy= -0.142868500081E+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 -57.1555 2 -55.2410 3 -55.2576 4 -57.1711 5 -55.1039
6 -55.3072 7 -55.3235 8 -55.2085 9 -57.2473 10 -57.2676
11 -55.3568 12 -54.4407 13 -54.3206 14 -55.8716 15 -54.3730
16 -54.4917 17 -55.6877 18 -54.2650 19 -54.3676 20 -55.4126
21 -54.4192 22 -54.2569 23 -57.4377 24 -55.5444 25 -55.5400
26 -57.4756 27 -55.4428 28 -55.5498 29 -55.5156 30 -55.3645
31 -57.4145 32 -57.4626 33 -55.3363 34 -54.1384 35 -54.0890
36 -55.4480 37 -53.8986 38 -54.1587 39 -55.5923 40 -54.1581
41 -54.3245 42 -55.2726 43 -54.2854 44 -54.1448 45 -57.3198
46 -55.3464 47 -55.4270 48 -57.3122 49 -55.2956 50 -55.4958
51 -55.2696 52 -55.2155 53 -56.9593 54 -57.5076 55 -55.3912
56 -54.2228 57 -54.3095 58 -55.7199 59 -54.1970 60 -54.2937
61 -55.9974 62 -54.4033 63 -54.5765 64 -55.4217 65 -54.6818
66 -54.5245 67 -57.2336 68 -55.4063 69 -55.4033 70 -57.2926
71 -55.2446 72 -55.3478 73 -55.3950 74 -55.3261 75 -57.3312
76 -57.1853 77 -55.3195 78 -54.1839 79 -54.2352 80 -55.7610
81 -54.1468 82 -54.1973 83 -56.4640 84 -55.0522 85 -55.0489
86 -56.0609 87 -55.1932 88 -54.6325 89 -57.8846 90 -55.6142
91 -55.6208 92 -57.7327 93 -55.4262 94 -55.4551 95 -55.4370
96 -55.4149 97 -57.3627 98 -57.3069 99 -55.4641 100 -54.5607
101 -54.4490 102 -55.8819 103 -54.3332 104 -54.5381 105 -55.4801
106 -53.8079 107 -53.8674 108 -53.6685 109 -53.9959 110 -54.0639
111 -70.2758 112 -70.6243 113 -70.9190 114 -70.8847 115 -70.6994
116 -70.5770 117 -70.6079 118 -70.7000 119 -71.2014 120 -70.8078
121 -77.2603 122 -75.8473 123 -75.8166 124 -75.9478 125 -76.0050
126 -76.8744 127 -76.1083 128 -76.1968 129 -76.1549 130 -76.1650
131 -77.3114 132 -76.0974 133 -75.9475 134 -75.5415 135 -75.7659
136 -77.1840 137 -75.8635 138 -76.0257 139 -76.0154 140 -75.8918
141 -77.1475 142 -76.7022 143 -76.4542 144 -76.0745 145 -75.9964
146 -37.9598 147 -38.1125 148 -37.6253 149 -37.6393 150 -37.7584
151 -37.7644 152 -37.4797 153 -37.5170 154 -37.7539 155 -37.6547
156 -38.4121 157 -38.2232 158 -37.2961 159 -37.4214 160 -36.9691
161 -37.2931 162 -37.3459 163 -37.4339 164 -37.5895 165 -37.4548
166 -38.2967 167 -38.1294 168 -37.2568 169 -37.7315 170 -37.4211
171 -37.4446 172 -37.6356 173 -37.7335 174 -38.0404 175 -37.8736
176 -38.1793 177 -38.2706 178 -37.2744 179 -37.6904 180 -37.3791
181 -37.2088 182 -37.8802 183 -38.1209 184 -38.1968 185 -37.7542
186 -38.3375 187 -38.3696 188 -37.7154 189 -37.7577 190 -37.6131
191 -37.8295 192 -36.9031 193 -37.0566 194 -37.3477 195 -37.5897
196 -39.8562 197 -36.8273
E-fermi : -0.4083 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9926 2.00000
2 -22.6497 2.00000
3 -22.6428 2.00000
4 -22.6294 2.00000
5 -22.6187 2.00000
6 -22.5811 2.00000
7 -22.5646 2.00000
8 -22.5381 2.00000
9 -22.4709 2.00000
10 -22.4462 2.00000
11 -22.4035 2.00000
12 -22.3963 2.00000
13 -22.3500 2.00000
14 -22.2896 2.00000
15 -22.2267 2.00000
16 -22.1080 2.00000
17 -22.0936 2.00000
18 -21.9844 2.00000
19 -21.9338 2.00000
20 -21.8948 2.00000
21 -21.8838 2.00000
22 -21.8698 2.00000
23 -21.7998 2.00000
24 -21.7416 2.00000
25 -21.5009 2.00000
26 -20.2764 2.00000
27 -19.9549 2.00000
28 -19.8919 2.00000
29 -19.8751 2.00000
30 -19.7751 2.00000
31 -19.7356 2.00000
32 -19.7300 2.00000
33 -19.6956 2.00000
34 -19.6475 2.00000
35 -19.3869 2.00000
36 -18.1645 2.00000
37 -18.1053 2.00000
38 -17.9764 2.00000
39 -17.9319 2.00000
40 -17.7512 2.00000
41 -17.2842 2.00000
42 -17.1343 2.00000
43 -17.1171 2.00000
44 -16.9804 2.00000
45 -16.9063 2.00000
46 -16.8472 2.00000
47 -16.7648 2.00000
48 -16.6912 2.00000
49 -16.5945 2.00000
50 -16.4088 2.00000
51 -16.0241 2.00000
52 -15.9580 2.00000
53 -15.8619 2.00000
54 -15.7569 2.00000
55 -15.6232 2.00000
56 -15.3656 2.00000
57 -15.2727 2.00000
58 -15.2530 2.00000
59 -15.0679 2.00000
60 -15.0064 2.00000
61 -14.9890 2.00000
62 -14.7852 2.00000
63 -14.7558 2.00000
64 -14.7253 2.00000
65 -14.4243 2.00000
66 -14.3408 2.00000
67 -14.2923 2.00000
68 -14.2165 2.00000
69 -14.1992 2.00000
70 -14.1780 2.00000
71 -14.0866 2.00000
72 -14.0338 2.00000
73 -13.9928 2.00000
74 -13.9695 2.00000
75 -13.9283 2.00000
76 -13.8712 2.00000
77 -13.7171 2.00000
78 -13.6515 2.00000
79 -13.4957 2.00000
80 -13.3917 2.00000
81 -13.0451 2.00000
82 -12.9237 2.00000
83 -12.8841 2.00000
84 -12.7876 2.00000
85 -12.6651 2.00000
86 -12.5654 2.00000
87 -12.5480 2.00000
88 -12.5108 2.00000
89 -12.4508 2.00000
90 -12.2901 2.00000
91 -12.1744 2.00000
92 -12.0029 2.00000
93 -11.9704 2.00000
94 -11.7434 2.00000
95 -11.6995 2.00000
96 -11.6230 2.00000
97 -11.4651 2.00000
98 -11.4518 2.00000
99 -11.3277 2.00000
100 -11.2113 2.00000
101 -11.1695 2.00000
102 -11.0748 2.00000
103 -11.0462 2.00000
104 -10.9932 2.00000
105 -10.9736 2.00000
106 -10.9003 2.00000
107 -10.8349 2.00000
108 -10.6938 2.00000
109 -10.6522 2.00000
110 -10.5740 2.00000
111 -10.5510 2.00000
112 -10.5339 2.00000
113 -10.4236 2.00000
114 -10.3801 2.00000
115 -10.3369 2.00000
116 -10.2704 2.00000
117 -10.2669 2.00000
118 -10.2053 2.00000
119 -10.1887 2.00000
120 -10.1052 2.00000
121 -10.0579 2.00000
122 -10.0071 2.00000
123 -9.9212 2.00000
124 -9.8039 2.00000
125 -9.7135 2.00000
126 -9.5745 2.00000
127 -9.4754 2.00000
128 -9.4182 2.00000
129 -9.3318 2.00000
130 -9.2213 2.00000
131 -9.1733 2.00000
132 -9.1179 2.00000
133 -9.0957 2.00000
134 -9.0436 2.00000
135 -8.9530 2.00000
136 -8.8632 2.00000
137 -8.8193 2.00000
138 -8.8017 2.00000
139 -8.7910 2.00000
140 -8.7100 2.00000
141 -8.6969 2.00000
142 -8.4690 2.00000
143 -8.4029 2.00000
144 -8.3520 2.00000
145 -8.2870 2.00000
146 -8.1423 2.00000
147 -8.1072 2.00000
148 -8.0815 2.00000
149 -8.0109 2.00000
150 -7.9024 2.00000
151 -7.8624 2.00000
152 -7.8442 2.00000
153 -7.7972 2.00000
154 -7.7843 2.00000
155 -7.7076 2.00000
156 -7.6685 2.00000
157 -7.6258 2.00000
158 -7.5763 2.00000
159 -7.5297 2.00000
160 -7.4226 2.00000
161 -7.3916 2.00000
162 -7.3457 2.00000
163 -7.2983 2.00000
164 -7.2167 2.00000
165 -7.1970 2.00000
166 -7.1607 2.00000
167 -7.1416 2.00000
168 -7.1236 2.00000
169 -7.1158 2.00000
170 -7.0989 2.00000
171 -7.0580 2.00000
172 -7.0348 2.00000
173 -7.0224 2.00000
174 -7.0032 2.00000
175 -6.9633 2.00000
176 -6.9366 2.00000
177 -6.9126 2.00000
178 -6.8883 2.00000
179 -6.8547 2.00000
180 -6.8213 2.00000
181 -6.8131 2.00000
182 -6.7966 2.00000
183 -6.7495 2.00000
184 -6.7405 2.00000
185 -6.6905 2.00000
186 -6.6873 2.00000
187 -6.6627 2.00000
188 -6.6386 2.00000
189 -6.5906 2.00000
190 -6.5733 2.00000
191 -6.5246 2.00000
192 -6.4795 2.00000
193 -6.4609 2.00000
194 -6.4417 2.00000
195 -6.3998 2.00000
196 -6.3832 2.00000
197 -6.3783 2.00000
198 -6.3562 2.00000
199 -6.3371 2.00000
200 -6.2968 2.00000
201 -6.2693 2.00000
202 -6.2276 2.00000
203 -6.1973 2.00000
204 -6.1821 2.00000
205 -6.1469 2.00000
206 -6.1286 2.00000
207 -6.1039 2.00000
208 -6.0972 2.00000
209 -6.0515 2.00000
210 -6.0254 2.00000
211 -6.0057 2.00000
212 -5.9951 2.00000
213 -5.9515 2.00000
214 -5.9444 2.00000
215 -5.9201 2.00000
216 -5.9052 2.00000
217 -5.8916 2.00000
218 -5.8695 2.00000
219 -5.8506 2.00000
220 -5.8299 2.00000
221 -5.7976 2.00000
222 -5.7692 2.00000
223 -5.7558 2.00000
224 -5.7139 2.00000
225 -5.6932 2.00000
226 -5.6823 2.00000
227 -5.6379 2.00000
228 -5.6184 2.00000
229 -5.5779 2.00000
230 -5.5536 2.00000
231 -5.5332 2.00000
232 -5.5215 2.00000
233 -5.5171 2.00000
234 -5.4620 2.00000
235 -5.4475 2.00000
236 -5.4002 2.00000
237 -5.3791 2.00000
238 -5.3581 2.00000
239 -5.3279 2.00000
240 -5.3081 2.00000
241 -5.2858 2.00000
242 -5.2574 2.00000
243 -5.2421 2.00000
244 -5.2077 2.00000
245 -5.1926 2.00000
246 -5.1806 2.00000
247 -5.1198 2.00000
248 -5.1024 2.00000
249 -5.0931 2.00000
250 -5.0791 2.00000
251 -5.0568 2.00000
252 -5.0127 2.00000
253 -4.9811 2.00000
254 -4.9653 2.00000
255 -4.9401 2.00000
256 -4.9216 2.00000
257 -4.8546 2.00000
258 -4.8425 2.00000
259 -4.8156 2.00000
260 -4.7837 2.00000
261 -4.7683 2.00000
262 -4.7414 2.00000
263 -4.6946 2.00000
264 -4.6399 2.00000
265 -4.6298 2.00000
266 -4.5615 2.00000
267 -4.4923 2.00000
268 -4.4006 2.00000
269 -4.3464 2.00000
270 -4.3168 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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0.011 0.015 0.004 -0.004 8.398 -0.004 0.011 -18.575
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 -3785.42879 165.55253 -2983.96355 -187.19120 2256.55132 1126.36927
Hartree 6035.01815 9701.90725 6518.39808 -311.58231 1152.18347 215.04644
E(xc) -2772.43042 -2774.04764 -2772.01879 0.99263 5.78228 4.88788
Local -10882.35141-18586.74472-12223.63697 525.62327 -3337.90941 -1261.94104
n-local -1259.73936 -1258.50176 -1257.71198 -8.21243 0.12511 -5.16994
augment 137.10000 139.36737 140.84036 -0.36018 2.29380 0.24888
Kinetic 11611.33719 11698.97187 11662.59649 -16.87787 -80.65548 -75.23237
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6802565 -17.6807078 -19.6819756 2.3919063 -1.6289158 4.2091085
in kB -13.4873353 -11.5310773 -12.8362724 1.5599634 -1.0623531 2.7451138
external PRESSURE = -12.6182283 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.561E+00 -.468E+02 -.370E+02 0.480E+00 0.518E+02 0.399E+02 0.830E-01 -.507E+01 -.294E+01 -.199E-03 0.121E-03 -.243E-03
-.275E+02 -.339E+02 -.468E+02 0.308E+02 0.344E+02 0.515E+02 -.334E+01 -.479E+00 -.478E+01 0.200E-04 0.296E-04 -.506E-03
0.377E+02 -.163E+02 -.447E+02 -.398E+02 0.177E+02 0.500E+02 0.206E+01 -.137E+01 -.535E+01 -.814E-03 -.226E-04 -.105E-02
0.441E+02 -.301E+02 -.179E+02 -.489E+02 0.332E+02 0.184E+02 0.480E+01 -.313E+01 -.460E+00 0.219E-03 -.224E-03 -.111E-02
-.141E+02 0.258E+02 0.248E+02 0.163E+02 -.273E+02 -.299E+02 -.219E+01 0.150E+01 0.508E+01 0.250E-04 0.104E-02 0.243E-03
-.397E+02 0.360E+02 0.210E+02 0.446E+02 -.390E+02 -.215E+02 -.493E+01 0.294E+01 0.502E+00 -.263E-03 0.694E-03 0.192E-03
0.556E+02 0.289E+01 0.314E+02 -.611E+02 -.476E+01 -.358E+02 0.557E+01 0.186E+01 0.432E+01 0.364E-04 0.101E-02 -.110E-03
0.100E+02 -.186E+02 0.173E+02 -.129E+02 0.204E+02 -.222E+02 0.292E+01 -.184E+01 0.484E+01 0.614E-03 -.160E-03 0.746E-03
-----------------------------------------------------------------------------------------------
0.935E+01 0.392E+01 0.598E+02 0.396E-12 0.419E-12 0.101E-11 -.938E+01 -.394E+01 -.599E+02 -.458E-02 0.108E-01 0.556E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61156 6.01859 11.87079 0.004477 -0.006844 0.010912
0.30315 6.72163 12.47178 0.013980 -0.004065 0.010737
0.38695 7.99634 11.89371 0.003081 0.011868 -0.004972
12.77661 8.10915 10.86332 0.017517 0.004541 0.014478
1.30865 8.94239 12.32825 -0.000995 0.000053 -0.005046
2.12119 8.53018 13.37809 -0.007235 0.000983 -0.005646
2.04834 7.24794 0.47026 -0.001527 -0.004440 0.005744
1.14468 6.29175 0.02195 -0.004729 -0.009554 0.009040
2.89600 7.22167 1.69011 0.001315 -0.000538 0.003223
3.01264 9.36388 0.74873 -0.001573 -0.004493 0.007007
3.65706 9.12307 3.11774 0.004437 0.009473 0.012075
4.59308 10.14697 3.25323 -0.010097 -0.012417 0.000937
4.68166 10.86458 4.44763 -0.011417 -0.005297 0.007529
3.82850 10.53868 5.50033 0.001655 -0.006043 -0.017678
2.89972 9.49744 5.37372 0.012725 0.007955 -0.016738
2.81414 8.79026 4.18774 0.000150 0.005813 0.000378
4.47215 12.34726 7.01827 -0.006348 0.000145 -0.002156
5.86009 12.45095 7.05645 0.012850 -0.009772 0.002061
6.43915 0.04167 7.63482 0.002454 -0.003039 -0.004377
5.62640 1.04840 8.15827 0.006163 0.012189 0.009375
4.23415 0.95249 8.07677 0.000041 0.000963 -0.002547
3.66291 13.36878 7.50302 -0.007046 0.010000 0.007764
7.18062 2.07814 9.85400 -0.000113 0.002128 0.006976
7.29997 3.45113 10.41897 0.004891 0.008038 0.010926
6.34209 4.26336 9.80434 0.000526 0.001376 -0.001538
5.65457 3.46160 8.76986 -0.001843 0.002553 -0.004697
6.14073 5.59696 10.14788 0.003891 0.013565 0.006136
7.01608 6.08541 11.11007 -0.000135 -0.007936 -0.000253
7.99360 5.28065 11.70067 -0.000399 0.004236 0.007505
8.16005 3.93334 11.39983 0.000150 -0.009363 -0.000321
8.84639 6.13764 12.55215 -0.001038 -0.001171 -0.003253
7.21019 7.48130 11.58781 0.000906 -0.007616 -0.018338
9.26659 8.59816 12.54078 -0.002709 0.013003 0.000419
10.26567 8.54371 0.04861 0.006199 -0.001504 0.000137
11.25129 9.52136 0.08436 -0.001473 -0.002823 0.002822
11.22145 10.57708 12.64739 0.001640 -0.008522 0.006331
10.18865 10.67742 11.71528 0.009352 0.004471 -0.001812
9.21330 9.68703 11.65533 0.012365 -0.000791 -0.006881
12.57755 12.02441 0.42530 -0.006456 -0.007379 -0.001816
0.44699 12.15658 0.79959 -0.006048 -0.001592 -0.006562
0.76695 12.55971 2.10185 0.000258 -0.000201 -0.002666
13.20757 12.86277 2.99356 0.001204 -0.003958 0.004581
11.87331 12.83871 2.56451 -0.000309 0.004953 -0.003414
11.55320 12.40630 1.29384 -0.000237 0.001893 -0.000210
12.55638 12.38250 5.28867 -0.004402 0.005155 0.001375
12.60884 13.10029 6.56785 -0.000078 -0.006434 0.004159
0.19048 0.48403 6.50034 -0.000758 -0.001340 0.005085
0.67435 0.53271 5.07643 0.007436 0.005785 -0.001043
0.60882 1.17762 7.63313 -0.003729 -0.000246 0.010146
13.31173 0.97276 8.78347 -0.002844 0.001810 -0.009536
12.15107 0.20422 8.76267 -0.005040 0.004471 -0.002513
11.78705 12.95788 7.67443 -0.004797 -0.002257 0.000234
11.45990 0.30646 10.06068 0.004981 0.007709 -0.004243
0.04461 1.50036 10.19631 0.024332 -0.040762 -0.003621
11.92308 1.48167 12.21552 0.002466 0.007384 -0.000670
10.57275 1.49518 12.61302 0.003669 -0.003127 -0.007478
10.20628 1.94280 0.41062 -0.000883 -0.002454 -0.007275
11.17646 2.41028 1.29850 -0.004979 0.001955 -0.002468
12.52248 2.37533 0.92547 -0.003181 -0.004085 -0.003293
12.89702 1.90334 13.14048 0.001505 0.000007 0.004616
9.77935 3.40751 3.05945 -0.001888 0.001613 -0.004697
8.83109 4.05593 2.26076 -0.004322 0.000343 -0.002983
7.76760 4.74101 2.85622 -0.000599 0.005451 -0.009551
7.64000 4.78321 4.24313 -0.008942 -0.006152 -0.000042
8.58323 4.11716 5.03890 0.005397 0.001276 -0.004214
9.64111 3.42987 4.45590 0.000671 -0.004049 0.001424
5.40599 5.41160 5.41291 -0.001004 0.009863 0.011662
5.13136 6.55464 6.35971 -0.005042 0.010866 0.007776
6.24057 7.40895 6.34718 0.006598 0.000307 -0.005729
7.18448 6.91650 5.32005 -0.006072 0.009356 0.009952
6.38616 8.49387 7.20936 0.005742 0.001832 -0.002765
5.31650 8.70709 8.06737 -0.000289 -0.011981 -0.011883
4.16286 7.92155 8.03036 -0.011867 -0.002593 0.006231
4.03851 6.81270 7.18918 -0.004588 -0.009807 -0.008850
3.16005 8.55038 8.93804 -0.009744 -0.005751 0.003970
5.11807 9.81110 9.03747 -0.020127 0.003272 0.002486
3.05336 10.84569 10.00612 0.014491 -0.009143 -0.003183
1.68906 11.00304 9.73751 0.008241 -0.013344 -0.003566
1.02405 12.17639 10.08635 -0.000897 -0.018079 -0.003558
1.72959 13.25657 10.62446 -0.007423 0.002587 -0.003129
3.05907 13.05465 11.01155 0.001226 0.005635 0.000265
3.71366 11.85530 10.72850 -0.007470 -0.003450 -0.003489
1.49439 3.65109 10.04250 -0.010152 -0.015491 -0.002783
0.09255 3.07550 10.19669 0.001508 0.027587 0.005210
12.56589 3.60949 9.21040 0.006368 -0.010941 0.008028
12.96219 4.33229 8.13626 0.002793 -0.012525 0.011806
0.90103 4.55285 7.85723 -0.004653 -0.002837 -0.000995
1.85811 4.20083 8.74539 -0.004791 -0.008947 0.001361
11.07955 5.91002 7.93290 -0.003265 -0.001679 0.000925
10.87208 7.03844 7.01865 -0.000135 -0.002608 -0.001289
11.51501 6.75356 5.80502 -0.000391 -0.005209 0.004970
12.29995 5.50529 5.98972 -0.007505 0.013567 -0.004297
11.38781 7.58132 4.69140 0.002591 -0.007759 0.004256
10.63098 8.72888 4.90779 -0.000001 0.008348 -0.005690
10.10869 9.06017 6.15995 0.001384 -0.008041 0.002045
10.18737 8.22105 7.25960 -0.001003 0.003333 0.013565
9.33225 10.30977 6.03682 -0.007075 0.004347 0.005383
10.09977 9.71578 3.92998 -0.002441 0.000680 0.004866
8.61603 11.74639 4.15419 0.018244 -0.005816 0.009458
7.82278 11.63771 3.00792 -0.003766 -0.004224 -0.005681
7.03383 12.71231 2.59470 -0.000093 -0.013003 -0.004197
7.04124 0.36174 3.34076 -0.003769 0.001417 -0.008356
7.88115 0.48401 4.45336 0.001154 0.011553 0.011695
8.66817 12.95774 4.85626 -0.004321 0.002018 -0.008874
5.59148 1.72636 1.94782 0.002662 -0.001526 -0.015217
4.40712 2.46130 2.05861 0.023195 -0.006390 -0.001163
3.76259 2.87810 0.89644 0.002483 0.000746 0.019115
4.27951 2.55664 13.10849 0.005700 -0.010311 0.009513
5.46001 1.81854 13.02173 -0.004389 -0.000746 0.002601
6.13520 1.40952 0.70054 -0.003984 0.005135 0.004556
12.06697 6.91163 10.95817 0.008442 -0.003664 0.002106
3.39215 8.54209 1.84633 -0.001440 -0.000355 -0.001757
6.18453 2.16030 8.84585 0.004262 0.009612 0.006122
8.41088 7.47523 12.34335 -0.006031 -0.009084 -0.006406
13.38818 13.07884 4.39190 -0.000265 0.001362 -0.000359
12.28191 1.06037 10.89998 -0.004709 0.000573 -0.004796
6.71750 5.66272 4.90332 0.001698 0.007860 0.000187
3.75923 9.72081 9.47122 -0.010004 0.004980 0.000911
12.04530 5.07302 7.33671 -0.002220 0.000880 0.000124
9.30823 10.62554 4.67402 0.001488 -0.009597 0.014095
3.79140 11.17222 6.71790 0.013769 0.009545 0.004475
12.19324 4.89298 12.11109 0.005228 0.004134 0.005521
12.53081 9.01530 10.07986 -0.008266 0.000416 -0.010996
3.09716 6.29249 2.45725 -0.002141 0.013012 0.007962
3.31898 10.53692 0.60474 0.001228 -0.002011 0.003861
12.25030 11.52238 12.64279 0.006867 0.009676 -0.001124
7.76496 1.06499 10.19795 -0.006807 0.009301 0.002693
4.80049 3.83615 7.97791 -0.002160 -0.000244 -0.009323
9.76238 5.77740 13.27382 0.011737 0.007701 0.009903
6.49910 8.45082 11.36892 0.013315 -0.008222 -0.001347
10.92550 2.78933 2.60995 0.002933 0.003140 0.006331
11.94805 11.34799 5.04937 -0.001843 -0.000440 -0.002487
1.50541 1.26698 4.57397 -0.002571 -0.005121 -0.003112
10.35619 13.37141 10.31672 -0.003697 0.001040 0.004955
2.26216 3.71327 11.00916 0.007350 -0.001545 -0.005167
1.23426 1.01098 10.82832 -0.031466 0.029539 -0.004063
4.70477 4.46447 5.12478 -0.006921 -0.012001 -0.007320
8.17962 7.47505 4.87954 0.010609 -0.003652 -0.005467
2.02213 8.14878 9.15310 -0.001620 0.006927 -0.000942
5.93069 10.65149 9.37609 -0.005179 -0.000643 -0.006113
6.21675 1.43661 3.14813 0.005869 0.006700 0.001555
10.52696 5.70226 9.01195 0.002194 -0.001922 -0.003436
13.04632 4.94046 5.20983 -0.004883 -0.001050 -0.000724
8.77636 10.92776 6.94184 0.010741 -0.015964 -0.010001
10.24433 9.73824 2.72267 0.002424 -0.005911 -0.007085
1.34946 9.94949 11.91829 -0.001686 -0.008001 -0.000798
1.05156 5.30499 0.47669 0.004698 0.005277 0.005033
5.22855 10.41089 2.41043 -0.001219 0.006285 0.006065
5.39294 11.68262 4.53781 0.017194 0.019784 0.003272
2.22498 9.28270 6.20214 -0.014959 0.000250 0.014972
2.07451 7.99691 4.07928 -0.000671 0.012503 0.000178
6.50559 11.64604 6.71252 0.005751 -0.003758 -0.000872
7.52256 0.09971 7.72857 -0.007151 -0.007388 -0.001638
3.60860 1.73415 8.50186 -0.001066 -0.008484 -0.001190
2.58548 13.22527 7.49338 -0.001429 0.002077 -0.002416
5.37953 6.21482 9.67397 0.003228 -0.002489 -0.010191
8.93530 3.32480 11.86562 0.003581 0.006825 0.006879
10.28948 7.73133 0.76705 -0.000566 0.007951 0.003769
12.02367 9.47827 0.85067 0.001645 0.001873 0.001614
10.14461 11.52804 11.03806 0.004351 -0.000586 -0.012343
8.41446 9.77241 10.91971 0.003592 0.002443 -0.004616
1.24370 11.89385 0.10384 0.003786 -0.001934 -0.001693
1.80970 12.59541 2.41914 -0.002510 -0.006555 0.001896
11.07700 13.13584 3.24663 0.001167 -0.004309 -0.003727
10.51361 12.33788 0.97693 -0.002173 -0.000117 -0.002425
1.47232 1.84057 7.60168 0.000330 0.000990 -0.003672
10.92703 12.28646 7.70777 0.000593 0.001099 -0.000398
9.80650 1.12112 11.93632 -0.001902 0.000200 0.000197
9.15829 1.90318 0.70555 -0.011025 0.003601 -0.000972
13.28056 2.69390 1.64293 -0.000660 0.001057 -0.003714
0.48526 1.86501 12.88720 -0.011272 -0.002613 -0.000630
8.95865 4.09263 1.18216 -0.003315 0.003099 -0.003816
7.05221 5.27968 2.23300 -0.003756 -0.003010 -0.000623
8.49608 4.16357 6.12699 -0.000902 -0.002240 -0.004237
10.39003 2.92340 5.06667 0.001980 -0.000017 0.000917
7.25988 9.14550 7.21590 -0.004451 -0.006246 -0.005375
3.14352 6.19422 7.17531 -0.001889 0.004291 0.001019
1.11157 10.20054 9.28476 -0.002737 0.013520 -0.000130
13.42602 12.20097 9.92504 -0.018773 0.003513 -0.001747
3.59081 0.31717 11.52635 0.004294 0.004201 0.001044
4.75347 11.73329 11.01987 -0.005626 0.007564 0.000765
13.23243 3.37838 11.20643 0.008818 -0.002612 -0.011172
11.50898 3.44443 9.41631 0.001504 -0.000263 0.002242
1.17351 5.03432 6.91817 0.004315 0.004676 -0.014090
2.91082 4.41245 8.56464 0.013694 0.001880 -0.010707
11.81792 7.33165 3.72101 0.003299 -0.000603 -0.003662
9.73531 8.46547 8.22132 0.004505 -0.005643 0.003303
7.79858 10.69874 2.45501 -0.006188 0.007714 0.001734
6.37925 12.59888 1.73150 0.005769 0.002256 0.006855
7.87179 1.42163 5.00566 0.002416 0.001607 0.001058
9.29839 13.04947 5.73848 -0.000407 0.003720 0.004631
4.02553 2.71128 3.04952 0.000419 0.004257 0.005320
2.84828 3.46799 0.97932 -0.000818 -0.001619 0.001921
5.87446 1.54338 12.05141 -0.008147 -0.006349 0.006963
7.06982 0.85638 0.61744 -0.001621 -0.003096 0.001289
11.28479 6.65679 10.34700 -0.010403 -0.007439 -0.007500
3.75748 2.88409 12.21158 -0.004173 0.002746 -0.003945
-----------------------------------------------------------------------------------
total drift: -0.042222 -0.006593 0.020553
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6352386264 eV
energy without entropy= -1428.6850008066 energy(sigma->0) = -1428.65182602
d Force = 0.3932112E-03[ 0.331E-03, 0.455E-03] d Energy = 0.4204169E-03-0.272E-04
d Force =-0.6317660E-01[-0.630E-01,-0.633E-01] d Ewald =-0.6317706E-01 0.450E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000420 1 .order -0.000393 -0.000455 -0.000331
(g-gl).g = 0.235E-02 g.g = 0.259E-02 gl.gl = 0.252E-02
g(Force) = 0.259E-02 g(Stress)= 0.000E+00 ortho =-0.335E-03
gamma = 0.93161
trial = 0.19999
opt step = 0.73541 (harmonic = 0.73541) maximal distance =0.00371646
next E = -1428.635655 (d E = -0.00084)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6602142E-03 (-0.5717146E-01)
number of electron 692.0000087 magnetization
augmentation part 29.5028298 magnetization
free energy = -0.142863458674E+04 energy without entropy= -0.142868409343E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.9672703E-03 (-0.1216587E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5023613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
0.9651
free energy = -0.142863555402E+04 energy without entropy= -0.142868501658E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.6040816E-04 (-0.3101633E-04)
number of electron 692.0000087 magnetization
augmentation part 29.5022197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
0.9824 2.0360
free energy = -0.142863549361E+04 energy without entropy= -0.142868488003E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.9425494E-06 (-0.1526907E-04)
number of electron 692.0000087 magnetization
augmentation part 29.5024268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3889
2.2946 0.9360 0.9360
free energy = -0.142863549266E+04 energy without entropy= -0.142868475867E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.1047010E-07 (-0.3373519E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5024268 magnetization
free energy = -0.142863549268E+04 energy without entropy= -0.142868470143E+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 -55.2408 3 -55.2582 4 -57.1719 5 -55.1050
6 -55.3073 7 -55.3233 8 -55.2087 9 -57.2501 10 -57.2702
11 -55.3648 12 -54.4477 13 -54.3274 14 -55.8762 15 -54.3812
16 -54.4991 17 -55.6865 18 -54.2632 19 -54.3663 20 -55.4104
21 -54.4180 22 -54.2553 23 -57.4368 24 -55.5446 25 -55.5401
26 -57.4747 27 -55.4434 28 -55.5508 29 -55.5162 30 -55.3648
31 -57.4129 32 -57.4608 33 -55.3356 34 -54.1377 35 -54.0886
36 -55.4469 37 -53.8971 38 -54.1582 39 -55.5905 40 -54.1568
41 -54.3245 42 -55.2718 43 -54.2848 44 -54.1433 45 -57.3199
46 -55.3462 47 -55.4268 48 -57.3122 49 -55.2956 50 -55.4961
51 -55.2697 52 -55.2153 53 -56.9588 54 -57.5082 55 -55.3899
56 -54.2212 57 -54.3081 58 -55.7177 59 -54.1962 60 -54.2929
61 -55.9958 62 -54.4021 63 -54.5758 64 -55.4214 65 -54.6817
66 -54.5234 67 -57.2336 68 -55.4080 69 -55.4046 70 -57.2935
71 -55.2463 72 -55.3496 73 -55.3962 74 -55.3262 75 -57.3320
76 -57.1864 77 -55.3220 78 -54.1854 79 -54.2380 80 -55.7629
81 -54.1497 82 -54.1999 83 -56.4634 84 -55.0514 85 -55.0472
86 -56.0587 87 -55.1893 88 -54.6295 89 -57.8848 90 -55.6149
91 -55.6215 92 -57.7307 93 -55.4270 94 -55.4560 95 -55.4370
96 -55.4162 97 -57.3602 98 -57.3072 99 -55.4620 100 -54.5601
101 -54.4485 102 -55.8800 103 -54.3305 104 -54.5371 105 -55.4786
106 -53.8077 107 -53.8676 108 -53.6695 109 -53.9960 110 -54.0641
111 -70.2770 112 -70.6328 113 -70.9167 114 -70.8804 115 -70.7007
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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 -3786.33948 167.88309 -2985.21596 -184.86705 2255.32942 1127.55581
Hartree 6035.16799 9703.30091 6517.36098 -309.85707 1151.73038 215.61933
E(xc) -2772.39040 -2773.99798 -2771.97247 0.99510 5.77900 4.89101
Local -10881.88342-18590.23920-12221.45634 521.59514 -3336.35628 -1263.65313
n-local -1259.64744 -1258.40350 -1257.59934 -8.21046 0.13858 -5.17207
augment 137.10681 139.35642 140.84514 -0.36018 2.29589 0.24882
Kinetic 11611.32093 11698.48152 11662.36146 -16.92273 -80.62082 -75.28910
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8506360 -17.8043485 -19.8621452 2.3727500 -1.7038325 4.2006578
in kB -13.5984542 -11.6117138 -12.9537762 1.5474699 -1.1112126 2.7396024
external PRESSURE = -12.7213147 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 13.538092910 0.000000000 0.000000000 0.073865648 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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-----------------------------------------------------------------------------------------------
0.946E+01 0.386E+01 0.597E+02 0.753E-12 0.309E-12 0.180E-11 -.951E+01 -.387E+01 -.596E+02 0.548E-02 -.106E-01 -.476E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61247 6.01819 11.87146 0.001201 -0.028138 0.017888
0.30419 6.72135 12.47247 0.004332 -0.011878 0.007558
0.38791 7.99585 11.89404 -0.005405 0.011365 -0.010662
12.77743 8.10803 10.86388 0.000709 0.029908 -0.012378
1.30895 8.94251 12.32829 0.007781 -0.009852 0.005991
2.12108 8.53013 13.37871 0.000713 0.018773 -0.000862
2.04829 7.24837 0.47149 -0.008020 -0.014360 0.000030
1.14504 6.29143 0.02302 0.003627 -0.003844 0.015775
2.89575 7.22278 1.69161 -0.013136 -0.032056 -0.008242
3.01282 9.36408 0.75006 -0.019543 0.011625 -0.036614
3.65710 9.12450 3.11863 -0.009499 -0.016600 -0.012062
4.59325 10.14778 3.25321 0.010682 0.007779 -0.001371
4.68210 10.86548 4.44783 0.018096 0.015604 -0.011887
3.82921 10.53968 5.50003 0.000972 0.019439 0.030713
2.90009 9.49931 5.37387 -0.023413 -0.012450 0.020142
2.81383 8.79168 4.18841 0.002216 0.007774 -0.002100
4.47261 12.34800 7.01860 0.014984 0.024498 0.006463
5.86109 12.45147 7.05693 -0.016671 -0.006543 0.001867
6.43986 0.04195 7.63565 0.024896 -0.008366 -0.004546
5.62662 1.04804 8.15883 -0.010136 0.024182 0.014378
4.23406 0.95288 8.07739 0.008062 -0.002473 -0.004758
3.66270 13.36950 7.50313 0.018403 0.007122 0.004563
7.18036 2.07770 9.85475 -0.017735 0.018455 -0.006074
7.29992 3.45084 10.41924 0.011737 0.015217 0.020434
6.34256 4.26353 9.80448 -0.002967 -0.014662 -0.012616
5.65477 3.46143 8.77005 0.000474 0.003057 -0.004123
6.14172 5.59723 10.14718 -0.002559 0.021707 0.009099
7.01671 6.08567 11.10988 -0.009771 -0.013338 -0.011234
7.99390 5.28071 11.70072 -0.003970 0.002128 0.007045
8.16005 3.93334 11.40010 0.008962 -0.022130 0.002984
8.84660 6.13743 12.55204 0.024127 0.011911 0.017124
7.21098 7.48142 11.58687 0.017407 0.003906 -0.006430
9.26715 8.59893 12.54019 -0.017361 -0.009188 0.001232
10.26563 8.54392 0.04877 -0.001440 0.011332 -0.018940
11.25127 9.52147 0.08459 0.001960 -0.001739 0.002218
11.22165 10.57680 12.64717 -0.004048 -0.001692 -0.003931
10.18930 10.67722 11.71413 0.021412 -0.000235 0.011981
9.21372 9.68707 11.65378 0.021892 0.001466 -0.001328
12.57718 12.02432 0.42504 0.002416 -0.007330 -0.005371
0.44655 12.15601 0.79934 0.001125 -0.000332 -0.003834
0.76691 12.55900 2.10156 -0.003722 0.004215 0.009132
13.20757 12.86268 2.99357 -0.012581 -0.011261 -0.023870
11.87284 12.83859 2.56425 0.022684 0.005674 -0.000064
11.55301 12.40622 1.29339 -0.006756 0.005877 0.011762
12.55612 12.38234 5.28815 -0.009234 0.002096 0.005415
12.60862 13.10010 6.56737 -0.004161 -0.008042 0.008722
0.18999 0.48379 6.50013 0.013965 0.009684 0.003147
0.67418 0.53226 5.07599 0.008206 0.008971 0.010102
0.60869 1.17784 7.63289 -0.031540 -0.024755 0.010954
13.31120 0.97253 8.78323 0.006977 0.008396 -0.019382
12.15039 0.20392 8.76213 0.007292 0.014411 0.004614
11.78670 12.95770 7.67393 -0.014055 -0.011305 -0.004418
11.45943 0.30612 10.06023 0.003145 0.010046 -0.004416
0.04443 1.50015 10.19612 0.008662 -0.026713 -0.004690
11.92309 1.48140 12.21520 -0.011157 0.010144 0.007778
10.57241 1.49506 12.61257 0.017747 -0.001936 -0.006796
10.20583 1.94296 0.41008 -0.002324 -0.004218 -0.012285
11.17602 2.41034 1.29785 -0.006595 0.008178 0.014567
12.52215 2.37526 0.92524 -0.006527 -0.004791 -0.005561
12.89704 1.90317 13.14037 -0.007930 -0.002433 0.000646
9.77838 3.40808 3.05906 0.013707 -0.009416 -0.006779
8.83019 4.05625 2.26037 -0.007211 0.004474 -0.000012
7.76673 4.74121 2.85594 0.002394 0.003913 0.003879
7.63955 4.78309 4.24309 -0.005713 -0.006717 -0.008262
8.58289 4.11702 5.03893 0.000650 0.006394 -0.007444
9.64068 3.42997 4.45552 -0.009962 0.005085 -0.000627
5.40574 5.41178 5.41260 -0.032519 -0.027744 0.003486
5.13073 6.55514 6.35962 0.001042 -0.009936 -0.008093
6.24007 7.40920 6.34699 0.002118 -0.002000 -0.003125
7.18391 6.91643 5.32040 0.025000 0.017683 -0.009273
6.38564 8.49399 7.20912 0.003643 0.010891 0.008203
5.31577 8.70689 8.06737 0.011265 -0.004570 -0.015766
4.16250 7.92108 8.02994 -0.023327 0.018715 0.028070
4.03784 6.81255 7.18901 0.000567 -0.013782 -0.016128
3.15927 8.55004 8.93757 -0.010900 0.000987 0.009571
5.11687 9.81138 9.03726 -0.025382 0.001675 0.001521
3.05211 10.84606 10.00599 0.031108 -0.026161 -0.010446
1.68815 11.00304 9.73673 0.010542 0.010387 0.008236
1.02352 12.17650 10.08585 -0.025768 -0.004829 -0.001991
1.72906 13.25688 10.62431 -0.004246 -0.005509 -0.006136
3.05888 13.05485 11.01094 -0.012887 0.007979 -0.001206
3.71326 11.85514 10.72789 -0.012269 0.019357 0.006814
1.49466 3.65006 10.04174 0.007229 0.007074 -0.032139
0.09293 3.07632 10.19646 -0.004815 -0.006912 0.008186
12.56632 3.60935 9.21071 -0.001920 0.006037 -0.014907
12.96250 4.33185 8.13615 -0.012009 -0.004408 0.001366
0.90108 4.55283 7.85620 -0.016297 -0.010346 0.015175
1.85808 4.20039 8.74402 0.004341 -0.019176 0.017740
11.07943 5.90977 7.93334 0.011976 -0.016104 -0.007084
10.87241 7.03807 7.01943 -0.009060 0.016307 -0.007732
11.51518 6.75343 5.80569 0.001566 -0.008557 -0.000854
12.29973 5.50484 5.98969 -0.002844 0.007515 -0.002351
11.38784 7.58126 4.69225 0.008545 -0.010107 -0.010046
10.63112 8.72880 4.90875 -0.002034 0.013086 -0.023285
10.10863 9.06044 6.16048 0.010304 -0.024710 0.010146
10.18759 8.22094 7.25982 -0.010884 0.006117 0.042946
9.33218 10.30951 6.03719 -0.013723 0.011135 -0.008680
10.09984 9.71534 3.93043 -0.012643 0.015569 0.004131
8.61587 11.74628 4.15446 0.021343 -0.010891 0.016834
7.82276 11.63714 3.00818 -0.007795 0.006121 -0.004730
7.03397 12.71201 2.59458 0.000208 -0.011920 -0.004954
7.04211 0.36161 3.34082 0.007394 -0.007951 0.002824
7.88187 0.48408 4.45393 -0.003416 -0.009392 -0.007135
8.66845 12.95744 4.85681 0.006732 0.013743 0.010569
5.59259 1.72631 1.94814 0.005981 -0.003906 -0.006349
4.40828 2.46109 2.05954 0.024897 -0.006429 0.012276
3.76307 2.87797 0.89788 0.009064 -0.001900 0.018669
4.27988 2.55640 13.11006 -0.010722 -0.004409 -0.029281
5.45991 1.81751 13.02194 -0.015030 0.007985 0.016527
6.13537 1.40875 0.70054 0.011163 -0.002394 0.013262
12.06754 6.91025 10.95862 0.012860 0.014567 -0.004416
3.39172 8.54264 1.84693 0.021125 0.017647 0.044140
6.18411 2.15981 8.84651 0.012677 0.025643 0.015570
8.41097 7.47543 12.34383 0.000109 -0.014434 -0.014317
13.38801 13.07860 4.39151 0.000476 0.000604 0.005335
12.28115 1.06034 10.89950 0.008739 0.003558 -0.006093
6.71718 5.66277 4.90292 -0.013055 0.012250 0.014099
3.75789 9.72106 9.47135 0.000619 -0.016929 -0.015778
12.04475 5.07217 7.33615 0.001556 -0.004075 0.022329
9.30763 10.62538 4.67472 0.020797 -0.029654 -0.008006
3.79269 11.17345 6.71887 0.001596 -0.032220 -0.041515
12.19427 4.89244 12.11226 0.010683 0.011619 0.005744
12.53107 9.01469 10.08048 -0.000003 -0.030205 0.013335
3.09607 6.29283 2.45828 0.002985 0.028930 0.009647
3.31891 10.53727 0.60479 0.001377 -0.018572 0.014418
12.25039 11.52251 12.64246 0.001061 0.003140 -0.002686
7.76410 1.06444 10.19833 0.007541 -0.008213 0.013682
4.80118 3.83625 7.97772 -0.001855 -0.000384 -0.008548
9.76332 5.77725 13.27343 -0.009229 0.012635 -0.004549
6.50180 8.45197 11.36677 0.000505 -0.009815 -0.005570
10.92486 2.78988 2.60967 -0.001500 0.002585 -0.009908
11.94732 11.34800 5.04889 0.002693 0.003104 -0.002348
1.50568 1.26627 4.57392 -0.003863 -0.005382 -0.005146
10.35581 13.37080 10.31624 -0.007120 0.000537 0.005923
2.26383 3.71180 11.00723 0.005446 -0.004854 0.000346
1.23337 1.01163 10.82840 -0.016496 0.003421 -0.003863
4.70421 4.46393 5.12461 0.024512 0.031694 0.005438
8.17982 7.47457 4.88011 -0.011150 -0.012168 0.005840
2.02134 8.14815 9.15219 -0.001244 0.007407 -0.001094
5.92894 10.65249 9.37517 -0.003152 -0.003674 -0.006478
6.21886 1.43701 3.14882 -0.012401 0.018515 -0.026527
10.52770 5.70155 9.01264 -0.003634 -0.000632 0.001478
13.04637 4.93981 5.21002 -0.010051 0.005373 -0.001853
8.77571 10.92762 6.94143 0.003631 -0.008081 0.016237
10.24422 9.73815 2.72303 0.002691 -0.009576 0.007338
1.34984 9.94940 11.91799 -0.001762 -0.006151 -0.000863
1.05191 5.30458 0.47805 0.004780 0.011837 0.001866
5.22927 10.41175 2.41005 -0.014944 -0.000237 0.021540
5.39424 11.68380 4.53785 0.000018 0.000837 0.002099
2.22496 9.28500 6.20358 0.008006 0.007351 -0.014646
2.07373 7.99873 4.07998 0.001968 0.013696 0.000181
6.50558 11.64630 6.71251 0.013400 -0.008191 -0.001241
7.52375 0.10019 7.73030 -0.025982 -0.007933 -0.004615
3.60935 1.73492 8.50327 -0.001258 -0.011831 -0.004401
2.58568 13.22575 7.49234 -0.013705 0.001156 -0.000304
5.38066 6.21504 9.67237 0.010067 -0.006386 -0.004934
8.93548 3.32454 11.86613 -0.005283 0.014543 0.001937
10.28863 7.73123 0.76651 0.000638 0.003706 0.010563
12.02355 9.47838 0.85102 0.001617 0.003227 0.001175
10.14647 11.52776 11.03691 0.002373 0.001542 -0.015033
8.41576 9.77263 10.91714 0.003349 -0.001639 0.000452
1.24315 11.89286 0.10360 0.002978 -0.001215 -0.001533
1.80980 12.59444 2.41925 -0.009522 -0.007139 -0.002761
11.07675 13.13582 3.24660 0.000224 -0.004805 -0.005921
10.51345 12.33760 0.97672 -0.005081 0.000258 -0.004453
1.47206 1.84022 7.60152 0.010862 0.010162 -0.004185
10.92648 12.28612 7.70691 0.006770 0.005986 0.000372
9.80668 1.12109 11.93534 -0.005650 -0.000472 0.000778
9.15774 1.90377 0.70464 -0.011272 0.003515 0.000342
13.27988 2.69409 1.64282 0.001407 0.001355 -0.002363
0.48521 1.86484 12.88735 -0.007578 -0.002509 -0.001776
8.95793 4.09344 1.18197 -0.002310 0.001879 -0.009882
7.05114 5.28022 2.23332 -0.004156 -0.002815 -0.002627
8.49577 4.16368 6.12711 0.000027 -0.003090 -0.007646
10.38981 2.92407 5.06592 0.009188 -0.006030 0.005507
7.25942 9.14577 7.21572 -0.008225 -0.008576 -0.005005
3.14298 6.19414 7.17508 -0.005402 0.001331 0.000783
1.11124 10.20105 9.28365 -0.013217 -0.000370 -0.006543
13.42482 12.20181 9.92453 0.005172 0.000141 0.001469
3.58964 0.31818 11.52549 0.010637 0.000050 0.001360
4.75329 11.73377 11.01909 -0.010383 0.003163 -0.001780
13.23320 3.37949 11.20586 0.005467 -0.003926 0.000749
11.50903 3.44474 9.41579 0.008420 -0.002245 0.006150
1.17329 5.03427 6.91763 0.006869 0.011618 -0.028973
2.91108 4.41101 8.56281 0.008946 0.002349 -0.008489
11.81780 7.33170 3.72131 -0.002049 0.001847 0.009516
9.73536 8.46558 8.22225 0.013990 -0.011392 -0.018027
7.79868 10.69780 2.45587 -0.007160 0.009030 0.000719
6.37908 12.59897 1.73107 0.014651 0.002883 0.018343
7.87189 1.42181 5.00545 0.004911 0.007978 0.007722
9.29892 13.04922 5.73985 -0.015474 -0.001221 -0.018383
4.02759 2.71095 3.05102 0.000689 0.003929 -0.000489
2.84884 3.46769 0.98129 -0.003024 0.000511 0.000438
5.87336 1.54173 12.05163 -0.006435 -0.006491 0.000673
7.06992 0.85490 0.61723 -0.009613 0.002570 0.001839
11.28499 6.65520 10.34743 0.000521 -0.004018 0.000637
3.75700 2.88388 12.21268 0.008608 -0.004465 0.018365
-----------------------------------------------------------------------------------
total drift: -0.040140 -0.019049 0.029760
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6354926750 eV
energy without entropy= -1428.6847014285 energy(sigma->0) = -1428.65189559
d Force = 0.2415652E-03[-0.404E-03, 0.887E-03] d Energy = 0.2540486E-03-0.125E-04
d Force =-0.1674418E+00[-0.166E+00,-0.169E+00] d Ewald =-0.1674423E+00 0.505E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2839350E-04 (-0.5613210E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5028598 magnetization
free energy = -0.142863546427E+04 energy without entropy= -0.142868472210E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.9364419E-04 (-0.1196646E-03)
number of electron 692.0000087 magnetization
augmentation part 29.5030179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9321
0.9321
free energy = -0.142863555792E+04 energy without entropy= -0.142868478521E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.7162904E-05 (-0.2956656E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5030179 magnetization
free energy = -0.142863555075E+04 energy without entropy= -0.142868477615E+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 -55.2411 3 -55.2584 4 -57.1722 5 -55.1052
6 -55.3080 7 -55.3241 8 -55.2090 9 -57.2502 10 -57.2705
11 -55.3638 12 -54.4469 13 -54.3267 14 -55.8769 15 -54.3804
16 -54.4986 17 -55.6874 18 -54.2643 19 -54.3669 20 -55.4115
21 -54.4186 22 -54.2563 23 -57.4369 24 -55.5444 25 -55.5399
26 -57.4750 27 -55.4431 28 -55.5503 29 -55.5159 30 -55.3644
31 -57.4131 32 -57.4612 33 -55.3351 34 -54.1373 35 -54.0880
36 -55.4465 37 -53.8968 38 -54.1576 39 -55.5903 40 -54.1567
41 -54.3240 42 -55.2713 43 -54.2843 44 -54.1431 45 -57.3196
46 -55.3462 47 -55.4268 48 -57.3121 49 -55.2956 50 -55.4959
51 -55.2695 52 -55.2152 53 -56.9586 54 -57.5080 55 -55.3896
56 -54.2211 57 -54.3079 58 -55.7176 59 -54.1959 60 -54.2927
61 -55.9958 62 -54.4019 63 -54.5756 64 -55.4211 65 -54.6814
66 -54.5234 67 -57.2338 68 -55.4078 69 -55.4046 70 -57.2934
71 -55.2462 72 -55.3496 73 -55.3963 74 -55.3264 75 -57.3323
76 -57.1869 77 -55.3221 78 -54.1856 79 -54.2376 80 -55.7632
81 -54.1496 82 -54.1999 83 -56.4633 84 -55.0515 85 -55.0477
86 -56.0592 87 -55.1904 88 -54.6300 89 -57.8846 90 -55.6147
91 -55.6213 92 -57.7312 93 -55.4267 94 -55.4555 95 -55.4369
96 -55.4156 97 -57.3606 98 -57.3069 99 -55.4622 100 -54.5597
101 -54.4480 102 -55.8799 103 -54.3306 104 -54.5367 105 -55.4789
106 -53.8075 107 -53.8674 108 -53.6690 109 -53.9958 110 -54.0636
111 -70.2767 112 -70.6308 113 -70.9176 114 -70.8817 115 -70.7000
116 -70.5757 117 -70.6092 118 -70.7005 119 -71.1989 120 -70.8055
121 -77.2638 122 -75.8452 123 -75.8156 124 -75.9498 125 -76.0062
126 -76.8720 127 -76.1089 128 -76.1961 129 -76.1525 130 -76.1644
131 -77.3080 132 -76.0971 133 -75.9475 134 -75.5406 135 -75.7651
136 -77.1870 137 -75.8611 138 -76.0249 139 -76.0164 140 -75.8934
141 -77.1450 142 -76.7031 143 -76.4525 144 -76.0732 145 -75.9965
146 -37.9617 147 -38.1107 148 -37.6271 149 -37.6377 150 -37.7580
151 -37.7724 152 -37.4803 153 -37.5123 154 -37.7524 155 -37.6568
156 -38.4115 157 -38.2202 158 -37.2980 159 -37.4207 160 -36.9676
161 -37.2916 162 -37.3449 163 -37.4326 164 -37.5880 165 -37.4532
166 -38.2997 167 -38.1273 168 -37.2554 169 -37.7299 170 -37.4213
171 -37.4445 172 -37.6354 173 -37.7324 174 -38.0399 175 -37.8754
176 -38.1798 177 -38.2715 178 -37.2792 179 -37.6860 180 -37.3810
181 -37.2114 182 -37.8823 183 -38.1201 184 -38.1969 185 -37.7506
186 -38.3370 187 -38.3648 188 -37.7147 189 -37.7549 190 -37.6128
191 -37.8226 192 -36.9007 193 -37.0588 194 -37.3502 195 -37.5860
196 -39.8554 197 -36.8237
E-fermi : -0.4063 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9924 2.00000
2 -22.6511 2.00000
3 -22.6453 2.00000
4 -22.6295 2.00000
5 -22.6127 2.00000
6 -22.5782 2.00000
7 -22.5622 2.00000
8 -22.5377 2.00000
9 -22.4700 2.00000
10 -22.4460 2.00000
11 -22.4011 2.00000
12 -22.3981 2.00000
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95 -11.6984 2.00000
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98 -11.4518 2.00000
99 -11.3249 2.00000
100 -11.2103 2.00000
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102 -11.0740 2.00000
103 -11.0455 2.00000
104 -10.9935 2.00000
105 -10.9760 2.00000
106 -10.8996 2.00000
107 -10.8348 2.00000
108 -10.6920 2.00000
109 -10.6521 2.00000
110 -10.5735 2.00000
111 -10.5503 2.00000
112 -10.5334 2.00000
113 -10.4238 2.00000
114 -10.3797 2.00000
115 -10.3393 2.00000
116 -10.2697 2.00000
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118 -10.2044 2.00000
119 -10.1878 2.00000
120 -10.1055 2.00000
121 -10.0572 2.00000
122 -10.0066 2.00000
123 -9.9208 2.00000
124 -9.8029 2.00000
125 -9.7128 2.00000
126 -9.5744 2.00000
127 -9.4745 2.00000
128 -9.4180 2.00000
129 -9.3308 2.00000
130 -9.2201 2.00000
131 -9.1735 2.00000
132 -9.1165 2.00000
133 -9.0967 2.00000
134 -9.0431 2.00000
135 -8.9522 2.00000
136 -8.8619 2.00000
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139 -8.7895 2.00000
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149 -8.0104 2.00000
150 -7.9025 2.00000
151 -7.8625 2.00000
152 -7.8441 2.00000
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155 -7.7081 2.00000
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158 -7.5752 2.00000
159 -7.5292 2.00000
160 -7.4232 2.00000
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162 -7.3454 2.00000
163 -7.2980 2.00000
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166 -7.1602 2.00000
167 -7.1414 2.00000
168 -7.1227 2.00000
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170 -7.0974 2.00000
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201 -6.2699 2.00000
202 -6.2268 2.00000
203 -6.1969 2.00000
204 -6.1816 2.00000
205 -6.1463 2.00000
206 -6.1281 2.00000
207 -6.1046 2.00000
208 -6.0980 2.00000
209 -6.0519 2.00000
210 -6.0252 2.00000
211 -6.0053 2.00000
212 -5.9947 2.00000
213 -5.9514 2.00000
214 -5.9447 2.00000
215 -5.9203 2.00000
216 -5.9054 2.00000
217 -5.8913 2.00000
218 -5.8697 2.00000
219 -5.8506 2.00000
220 -5.8298 2.00000
221 -5.7977 2.00000
222 -5.7696 2.00000
223 -5.7552 2.00000
224 -5.7131 2.00000
225 -5.6927 2.00000
226 -5.6818 2.00000
227 -5.6381 2.00000
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229 -5.5779 2.00000
230 -5.5528 2.00000
231 -5.5325 2.00000
232 -5.5204 2.00000
233 -5.5167 2.00000
234 -5.4617 2.00000
235 -5.4475 2.00000
236 -5.4004 2.00000
237 -5.3785 2.00000
238 -5.3574 2.00000
239 -5.3271 2.00000
240 -5.3078 2.00000
241 -5.2860 2.00000
242 -5.2567 2.00000
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244 -5.2079 2.00000
245 -5.1920 2.00000
246 -5.1795 2.00000
247 -5.1199 2.00000
248 -5.1021 2.00000
249 -5.0926 2.00000
250 -5.0793 2.00000
251 -5.0560 2.00000
252 -5.0123 2.00000
253 -4.9799 2.00000
254 -4.9644 2.00000
255 -4.9401 2.00000
256 -4.9210 2.00000
257 -4.8537 2.00000
258 -4.8423 2.00000
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260 -4.7837 2.00000
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262 -4.7403 2.00000
263 -4.6942 2.00000
264 -4.6413 2.00000
265 -4.6293 2.00000
266 -4.5607 2.00000
267 -4.4915 2.00000
268 -4.4001 2.00000
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270 -4.3157 2.00000
271 -4.2938 2.00000
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275 -4.0821 2.00000
276 -3.9921 2.00000
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278 -3.8679 2.00000
279 -3.8147 2.00000
280 -3.7136 2.00000
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282 -3.5644 2.00000
283 -3.4538 2.00000
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286 -3.4102 2.00000
287 -3.2738 2.00000
288 -3.1386 2.00000
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342 -0.8997 2.00268
343 -0.7285 2.04510
344 -0.6555 2.07078
345 -0.5647 1.97593
346 -0.5423 1.90551
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348 0.5864 -0.00000
349 0.7873 -0.00000
350 0.8460 -0.00000
351 1.0208 -0.00000
352 1.1495 -0.00000
353 1.5994 -0.00000
354 1.6180 -0.00000
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356 1.7919 -0.00000
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360 2.1144 -0.00000
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398 4.9826 0.00000
399 5.0041 0.00000
400 5.0289 0.00000
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402 5.0899 0.00000
403 5.0999 0.00000
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405 5.2165 0.00000
406 5.2458 0.00000
407 5.3675 0.00000
408 5.4100 0.00000
409 5.4652 0.00000
410 5.5327 0.00000
411 5.5994 0.00000
412 5.6651 0.00000
413 5.7036 0.00000
414 5.7987 0.00000
415 5.8704 0.00000
416 5.9417 0.00000
417 5.9840 0.00000
418 6.0727 0.00000
419 6.1444 0.00000
420 6.1718 0.00000
421 6.2109 0.00000
422 6.2751 0.00000
423 6.3189 0.00000
424 6.3513 0.00000
425 6.3570 0.00000
426 6.4278 0.00000
427 6.5061 0.00000
428 6.5618 0.00000
429 6.5882 0.00000
430 6.6696 0.00000
431 6.6912 0.00000
432 6.7111 0.00000
433 6.7239 0.00000
434 6.7756 0.00000
435 6.7910 0.00000
436 6.8446 0.00000
437 6.8754 0.00000
438 6.9105 0.00000
439 6.9325 0.00000
440 6.9930 0.00000
441 6.9999 0.00000
442 7.0243 0.00000
443 7.0746 0.00000
444 7.1258 0.00000
445 7.1416 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
-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 -0.034 -0.312 -0.105 -0.004 -0.069
-4.354 2.230 0.285 0.054 0.239 0.067 0.003 0.045
-0.450 0.285 1.889 -0.197 0.244 0.204 -0.039 0.034
-0.034 0.054 -0.197 1.397 0.210 -0.039 0.118 0.028
-0.312 0.239 0.244 0.210 1.525 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 0.118 0.028 -0.006 0.011 0.003
-0.069 0.045 0.034 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 -3786.05462 167.15456 -2984.82440 -185.59482 2255.71164 1127.18549
Hartree 6035.11875 9702.83528 6517.71468 -310.40576 1151.87408 215.46052
E(xc) -2772.40176 -2774.01244 -2771.98613 0.99436 5.78009 4.88971
Local -10882.02780-18589.11405-12222.16089 522.85934 -3336.84874 -1263.13654
n-local -1259.67941 -1258.43890 -1257.63652 -8.21401 0.13443 -5.17099
augment 137.10499 139.36042 140.84377 -0.35966 2.29546 0.24868
Kinetic 11611.33531 11698.65260 11662.43835 -16.90095 -80.63375 -75.27392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7901544 -17.7481465 -19.7967603 2.3784978 -1.6867906 4.2029434
in kB -13.5590091 -11.5750597 -12.9111331 1.5512185 -1.1000981 2.7410931
external PRESSURE = -12.6817340 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.943E+01 0.389E+01 0.598E+02 0.949E-12 -.107E-12 -.115E-11 -.947E+01 -.390E+01 -.597E+02 0.450E-02 -.154E-01 -.610E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61218 6.01832 11.87125 0.002241 -0.022155 0.016105
0.30387 6.72144 12.47225 0.007255 -0.009664 0.008679
0.38761 7.99600 11.89393 -0.002547 0.011146 -0.008613
12.77717 8.10838 10.86371 0.005872 0.022280 -0.004760
1.30886 8.94247 12.32828 0.005280 -0.006563 0.002559
2.12112 8.53015 13.37851 -0.001642 0.013494 -0.002331
2.04831 7.24823 0.47110 -0.005999 -0.011225 0.001910
1.14493 6.29153 0.02268 0.001330 -0.005571 0.013356
2.89583 7.22243 1.69114 -0.009007 -0.022658 -0.004342
3.01276 9.36402 0.74964 -0.014039 0.007468 -0.023458
3.65709 9.12406 3.11835 -0.005464 -0.008875 -0.005079
4.59320 10.14753 3.25322 0.004632 0.001863 0.000080
4.68196 10.86520 4.44777 0.008938 0.008391 -0.006723
3.82899 10.53937 5.50013 0.001367 0.012346 0.016414
2.89998 9.49873 5.37382 -0.012358 -0.006333 0.009167
2.81393 8.79124 4.18820 0.001151 0.006676 -0.000692
4.47247 12.34777 7.01850 0.008875 0.017788 0.004249
5.86077 12.45131 7.05678 -0.007234 -0.007615 0.001824
6.43964 0.04186 7.63539 0.018302 -0.006452 -0.003840
5.62655 1.04815 8.15866 -0.004865 0.020347 0.013016
4.23409 0.95276 8.07720 0.005319 -0.001364 -0.004204
3.66276 13.36927 7.50309 0.010516 0.007882 0.005552
7.18044 2.07784 9.85452 -0.012678 0.013478 -0.001758
7.29993 3.45093 10.41915 0.009637 0.012991 0.017443
6.34241 4.26347 9.80444 -0.002075 -0.009843 -0.009059
5.65471 3.46149 8.76999 -0.000350 0.003145 -0.004213
6.14141 5.59715 10.14740 -0.000697 0.019434 0.008352
7.01651 6.08559 11.10994 -0.006803 -0.011613 -0.007813
7.99381 5.28069 11.70070 -0.002814 0.002656 0.007193
8.16005 3.93334 11.40001 0.006579 -0.018267 0.002380
8.84653 6.13750 12.55207 0.016992 0.007812 0.011262
7.21073 7.48138 11.58716 0.013359 0.000168 -0.010176
9.26697 8.59869 12.54038 -0.012847 -0.001834 0.001078
10.26564 8.54386 0.04872 0.000910 0.007256 -0.012899
11.25127 9.52144 0.08452 0.000935 -0.002089 0.002406
11.22159 10.57688 12.64724 -0.002312 -0.003620 -0.000936
10.18910 10.67728 11.71449 0.016983 0.001023 0.008130
9.21359 9.68705 11.65426 0.018980 0.000890 -0.003219
12.57729 12.02435 0.42512 -0.000551 -0.007269 -0.004548
0.44669 12.15619 0.79942 -0.001240 -0.000690 -0.005110
0.76693 12.55922 2.10165 -0.002089 0.002817 0.005113
13.20757 12.86271 2.99357 -0.008500 -0.008995 -0.015525
11.87299 12.83862 2.56433 0.015703 0.005490 -0.001122
11.55307 12.40625 1.29353 -0.004921 0.004500 0.008439
12.55620 12.38239 5.28831 -0.007913 0.003020 0.003843
12.60869 13.10016 6.56752 -0.003054 -0.007673 0.007259
0.19014 0.48387 6.50020 0.009475 0.006353 0.003838
0.67423 0.53240 5.07613 0.007450 0.007711 0.006360
0.60873 1.17777 7.63297 -0.022971 -0.017267 0.010626
13.31136 0.97260 8.78331 0.003727 0.006358 -0.016555
12.15060 0.20401 8.76230 0.003601 0.011423 0.002330
11.78681 12.95775 7.67408 -0.011034 -0.008481 -0.003146
11.45958 0.30622 10.06037 0.003615 0.009253 -0.004781
0.04449 1.50021 10.19618 0.012865 -0.031099 -0.004310
11.92308 1.48148 12.21530 -0.007088 0.009561 0.005496
10.57252 1.49510 12.61271 0.014447 -0.002268 -0.007545
10.20597 1.94291 0.41025 -0.001191 -0.003686 -0.010466
11.17615 2.41032 1.29806 -0.006195 0.006288 0.009283
12.52225 2.37528 0.92531 -0.005469 -0.004448 -0.004680
12.89704 1.90322 13.14040 -0.005184 -0.001662 0.001650
9.77868 3.40790 3.05918 0.009166 -0.005973 -0.006604
8.83048 4.05615 2.26049 -0.006121 0.002889 -0.000990
7.76700 4.74115 2.85603 0.001612 0.004526 -0.000081
7.63969 4.78313 4.24311 -0.006603 -0.006613 -0.005961
8.58299 4.11707 5.03892 0.002119 0.004990 -0.006387
9.64081 3.42994 4.45564 -0.006219 0.001825 0.000062
5.40582 5.41173 5.41270 -0.023059 -0.016811 0.005995
5.13093 6.55498 6.35964 -0.000890 -0.003453 -0.003043
6.24023 7.40912 6.34705 0.003728 -0.001140 -0.003854
7.18409 6.91645 5.32029 0.015936 0.014544 -0.004362
6.38581 8.49395 7.20919 0.004249 0.008402 0.005021
5.31600 8.70695 8.06737 0.007589 -0.006726 -0.014435
4.16261 7.92123 8.03007 -0.019806 0.012041 0.021616
4.03805 6.81260 7.18907 -0.001072 -0.012591 -0.013863
3.15951 8.55015 8.93772 -0.011242 -0.001705 0.007590
5.11725 9.81129 9.03733 -0.024194 0.002401 0.001862
3.05250 10.84594 10.00603 0.026107 -0.021140 -0.008389
1.68844 11.00304 9.73698 0.009320 0.003053 0.004823
1.02369 12.17646 10.08601 -0.017812 -0.009155 -0.002423
1.72923 13.25679 10.62436 -0.005674 -0.002593 -0.005262
3.05894 13.05479 11.01113 -0.008095 0.007055 -0.000605
3.71338 11.85519 10.72808 -0.009822 0.012167 0.004216
1.49458 3.65039 10.04198 0.002401 0.000168 -0.023827
0.09281 3.07606 10.19653 -0.002909 0.003180 0.007448
12.56618 3.60939 9.21062 -0.000192 0.001151 -0.008241
12.96240 4.33199 8.13618 -0.007525 -0.006897 0.004664
0.90106 4.55284 7.85652 -0.012849 -0.008236 0.010525
1.85809 4.20052 8.74445 0.000974 -0.015550 0.014285
11.07947 5.90985 7.93320 0.007473 -0.012085 -0.004493
10.87231 7.03819 7.01919 -0.006316 0.010292 -0.005157
11.51513 6.75347 5.80548 0.000903 -0.007602 0.001139
12.29980 5.50498 5.98970 -0.004195 0.008991 -0.002900
11.38783 7.58128 4.69199 0.006778 -0.009367 -0.005882
10.63108 8.72883 4.90845 -0.001540 0.012330 -0.018237
10.10865 9.06036 6.16032 0.007471 -0.019521 0.007907
10.18752 8.22098 7.25975 -0.007747 0.005103 0.033753
9.33221 10.30959 6.03707 -0.011572 0.008776 -0.004993
10.09982 9.71548 3.93029 -0.009477 0.011463 0.003992
8.61592 11.74631 4.15438 0.020196 -0.008959 0.014367
7.82277 11.63732 3.00810 -0.006044 0.003117 -0.004629
7.03392 12.71211 2.59462 0.000073 -0.012177 -0.004854
7.04183 0.36165 3.34080 0.004328 -0.005094 -0.000198
7.88164 0.48405 4.45375 -0.002240 -0.002986 -0.001574
8.66836 12.95754 4.85664 0.003120 0.009852 0.004004
5.59224 1.72632 1.94804 0.005128 -0.003164 -0.009612
4.40792 2.46116 2.05925 0.024572 -0.006266 0.007897
3.76292 2.87801 0.89743 0.007005 -0.001094 0.018095
4.27976 2.55648 13.10957 -0.005465 -0.006341 -0.017887
5.45994 1.81783 13.02187 -0.011888 0.005394 0.011847
6.13532 1.40899 0.70054 0.006298 0.000196 0.011092
12.06736 6.91068 10.95848 0.011610 0.008464 -0.002274
3.39186 8.54247 1.84674 0.014680 0.012943 0.031399
6.18424 2.15996 8.84631 0.010017 0.020150 0.012787
8.41095 7.47537 12.34368 -0.001650 -0.012543 -0.011749
13.38806 13.07868 4.39163 0.000163 0.000649 0.003334
12.28138 1.06035 10.89965 0.004205 0.002273 -0.006595
6.71728 5.66275 4.90304 -0.008714 0.011161 0.009870
3.75831 9.72098 9.47131 -0.003823 -0.009476 -0.010347
12.04492 5.07244 7.33633 0.000167 -0.002721 0.015316
9.30782 10.62543 4.67450 0.014769 -0.023779 -0.000550
3.79229 11.17306 6.71857 0.005158 -0.019860 -0.028236
12.19395 4.89261 12.11189 0.009209 0.008963 0.006110
12.53099 9.01488 10.08028 -0.002153 -0.022191 0.007070
3.09641 6.29273 2.45796 0.001381 0.024451 0.008814
3.31893 10.53716 0.60477 0.001337 -0.013860 0.011211
12.25036 11.52247 12.64256 0.003069 0.005369 -0.002817
7.76437 1.06461 10.19821 0.003357 -0.003499 0.010348
4.80096 3.83622 7.97778 -0.001541 -0.000448 -0.008567
9.76303 5.77730 13.27355 -0.002371 0.010950 -0.000127
6.50096 8.45161 11.36744 0.005169 -0.008302 -0.004937
10.92506 2.78971 2.60976 -0.000563 0.003059 -0.005289
11.94755 11.34800 5.04904 0.001073 0.001504 -0.002472
1.50559 1.26649 4.57393 -0.003427 -0.005444 -0.004500
10.35593 13.37099 10.31639 -0.006873 0.000402 0.005576
2.26330 3.71226 11.00784 0.006462 -0.004154 -0.002403
1.23364 1.01142 10.82838 -0.021214 0.010877 -0.003970
4.70438 4.46410 5.12467 0.014944 0.018589 0.001619
8.17975 7.47472 4.87993 -0.005015 -0.009691 0.002561
2.02159 8.14835 9.15248 -0.001661 0.007256 -0.000983
5.92949 10.65217 9.37546 -0.004863 -0.003031 -0.006703
6.21820 1.43689 3.14860 -0.005841 0.015718 -0.017260
10.52747 5.70178 9.01242 -0.001801 -0.001475 0.000614
13.04635 4.94001 5.20996 -0.008202 0.003149 -0.001757
8.77591 10.92767 6.94156 0.005263 -0.010062 0.009014
10.24425 9.73818 2.72292 0.002499 -0.008434 0.003829
1.34972 9.94943 11.91808 -0.001797 -0.006716 -0.000772
1.05180 5.30471 0.47762 0.004737 0.009841 0.002852
5.22905 10.41148 2.41017 -0.010930 0.001752 0.017132
5.39383 11.68343 4.53784 0.005255 0.006603 0.002346
2.22497 9.28428 6.20313 0.001225 0.005325 -0.005900
2.07397 7.99816 4.07977 0.001463 0.013749 0.000193
6.50558 11.64622 6.71252 0.011103 -0.006880 -0.001215
7.52338 0.10004 7.72976 -0.020124 -0.007699 -0.003750
3.60911 1.73468 8.50283 -0.001265 -0.010583 -0.003429
2.58562 13.22560 7.49267 -0.010043 0.001509 -0.001023
5.38031 6.21497 9.67287 0.008012 -0.005209 -0.006520
8.93542 3.32462 11.86597 -0.002537 0.012229 0.003473
10.28889 7.73126 0.76668 0.000174 0.005076 0.008391
12.02359 9.47835 0.85091 0.001661 0.002902 0.001383
10.14588 11.52785 11.03727 0.002996 0.001127 -0.014323
8.41536 9.77256 10.91794 0.003403 -0.000279 -0.001272
1.24332 11.89317 0.10368 0.003206 -0.001349 -0.001642
1.80977 12.59474 2.41921 -0.007431 -0.006812 -0.001345
11.07683 13.13582 3.24661 0.000494 -0.004570 -0.005225
10.51350 12.33769 0.97679 -0.004316 0.000209 -0.003863
1.47214 1.84033 7.60157 0.007596 0.007419 -0.004052
10.92665 12.28623 7.70718 0.004766 0.004510 0.000106
9.80663 1.12110 11.93565 -0.004535 -0.000251 0.000506
9.15791 1.90359 0.70492 -0.011246 0.003603 -0.000072
13.28010 2.69403 1.64286 0.000686 0.001298 -0.002873
0.48522 1.86489 12.88731 -0.008694 -0.002472 -0.001398
8.95815 4.09318 1.18203 -0.002588 0.002302 -0.008133
7.05147 5.28005 2.23322 -0.004208 -0.002715 -0.002130
8.49587 4.16364 6.12707 -0.000278 -0.002756 -0.006616
10.38988 2.92386 5.06615 0.006887 -0.004048 0.004017
7.25956 9.14569 7.21578 -0.007112 -0.007839 -0.005124
3.14315 6.19416 7.17516 -0.004370 0.002214 0.000856
1.11134 10.20089 9.28399 -0.010023 0.003915 -0.004610
13.42520 12.20155 9.92469 -0.002198 0.001273 0.000511
3.59001 0.31786 11.52576 0.008563 0.001323 0.001194
4.75335 11.73362 11.01933 -0.009155 0.004680 -0.001095
13.23296 3.37914 11.20604 0.006463 -0.003452 -0.002875
11.50901 3.44464 9.41595 0.006356 -0.001514 0.004858
1.17336 5.03429 6.91780 0.006056 0.009612 -0.024622
2.91100 4.41146 8.56338 0.010592 0.002311 -0.009203
11.81784 7.33168 3.72122 -0.000551 0.001185 0.005596
9.73534 8.46554 8.22196 0.011055 -0.009556 -0.011427
7.79865 10.69809 2.45560 -0.006821 0.008547 0.000925
6.37913 12.59894 1.73120 0.011984 0.002828 0.014741
7.87186 1.42176 5.00551 0.004045 0.006191 0.005591
9.29875 13.04930 5.73942 -0.010842 0.000343 -0.011299
4.02695 2.71106 3.05055 0.000610 0.004099 0.001320
2.84866 3.46778 0.98067 -0.002356 -0.000112 0.000837
5.87370 1.54224 12.05156 -0.006963 -0.006329 0.002553
7.06989 0.85536 0.61730 -0.007151 0.000884 0.001663
11.28493 6.65570 10.34730 -0.002676 -0.005097 -0.001793
3.75715 2.88395 12.21234 0.004826 -0.002274 0.011678
-----------------------------------------------------------------------------------
total drift: -0.037156 -0.028231 0.032215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6355507524 eV
energy without entropy= -1428.6847761451 energy(sigma->0) = -1428.65195922
d Force = 0.6090325E-04[-0.458E-05, 0.126E-03] d Energy = 0.5807732E-04 0.283E-05
d Force = 0.5212434E-01[ 0.522E-01, 0.520E-01] d Ewald = 0.5212424E-01 0.998E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2171322E-03 (-0.1362933E-01)
number of electron 692.0000087 magnetization
augmentation part 29.5030956 magnetization
free energy = -0.142863577505E+04 energy without entropy= -0.142868498051E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2542586E-03 (-0.3093908E-03)
number of electron 692.0000087 magnetization
augmentation part 29.5030832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
0.9004
free energy = -0.142863602931E+04 energy without entropy= -0.142868523484E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1697292E-04 (-0.7586744E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5030048 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4464
1.0002 1.8927
free energy = -0.142863601233E+04 energy without entropy= -0.142868519742E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.2544104E-05 (-0.3430391E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5030048 magnetization
free energy = -0.142863600979E+04 energy without entropy= -0.142868515486E+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 -55.2410 3 -55.2584 4 -57.1711 5 -55.1052
6 -55.3081 7 -55.3242 8 -55.2087 9 -57.2497 10 -57.2698
11 -55.3630 12 -54.4462 13 -54.3262 14 -55.8761 15 -54.3799
16 -54.4979 17 -55.6879 18 -54.2649 19 -54.3677 20 -55.4123
21 -54.4196 22 -54.2575 23 -57.4369 24 -55.5442 25 -55.5399
26 -57.4754 27 -55.4429 28 -55.5499 29 -55.5159 30 -55.3641
31 -57.4129 32 -57.4603 33 -55.3349 34 -54.1374 35 -54.0883
36 -55.4461 37 -53.8965 38 -54.1579 39 -55.5896 40 -54.1561
41 -54.3237 42 -55.2708 43 -54.2839 44 -54.1426 45 -57.3193
46 -55.3462 47 -55.4268 48 -57.3122 49 -55.2955 50 -55.4956
51 -55.2699 52 -55.2153 53 -56.9581 54 -57.5081 55 -55.3893
56 -54.2206 57 -54.3078 58 -55.7176 59 -54.1957 60 -54.2925
61 -55.9956 62 -54.4016 63 -54.5750 64 -55.4201 65 -54.6810
66 -54.5229 67 -57.2330 68 -55.4074 69 -55.4046 70 -57.2926
71 -55.2461 72 -55.3496 73 -55.3965 74 -55.3264 75 -57.3334
76 -57.1868 77 -55.3243 78 -54.1874 79 -54.2398 80 -55.7648
81 -54.1518 82 -54.2016 83 -56.4620 84 -55.0509 85 -55.0468
86 -56.0581 87 -55.1905 88 -54.6299 89 -57.8840 90 -55.6151
91 -55.6214 92 -57.7309 93 -55.4268 94 -55.4553 95 -55.4368
96 -55.4155 97 -57.3608 98 -57.3069 99 -55.4625 100 -54.5602
101 -54.4484 102 -55.8798 103 -54.3307 104 -54.5372 105 -55.4775
106 -53.8069 107 -53.8672 108 -53.6685 109 -53.9953 110 -54.0630
111 -70.2735 112 -70.6291 113 -70.9188 114 -70.8803 115 -70.6994
116 -70.5752 117 -70.6066 118 -70.7020 119 -71.1973 120 -70.8061
121 -77.2640 122 -75.8458 123 -75.8173 124 -75.9511 125 -76.0066
126 -76.8709 127 -76.1074 128 -76.1965 129 -76.1528 130 -76.1644
131 -77.3087 132 -76.0966 133 -75.9485 134 -75.5387 135 -75.7632
136 -77.1900 137 -75.8628 138 -76.0258 139 -76.0174 140 -75.8935
141 -77.1434 142 -76.7023 143 -76.4522 144 -76.0737 145 -75.9964
146 -37.9624 147 -38.1134 148 -37.6273 149 -37.6357 150 -37.7558
151 -37.7719 152 -37.4807 153 -37.5158 154 -37.7534 155 -37.6572
156 -38.4119 157 -38.2216 158 -37.2968 159 -37.4209 160 -36.9666
161 -37.2906 162 -37.3443 163 -37.4323 164 -37.5869 165 -37.4529
166 -38.2967 167 -38.1294 168 -37.2548 169 -37.7283 170 -37.4200
171 -37.4453 172 -37.6352 173 -37.7329 174 -38.0392 175 -37.8741
176 -38.1815 177 -38.2735 178 -37.2814 179 -37.6872 180 -37.3815
181 -37.2108 182 -37.8846 183 -38.1194 184 -38.1950 185 -37.7483
186 -38.3361 187 -38.3684 188 -37.7156 189 -37.7565 190 -37.6129
191 -37.8225 192 -36.8996 193 -37.0580 194 -37.3488 195 -37.5864
196 -39.8490 197 -36.8220
E-fermi : -0.4059 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9913 2.00000
2 -22.6521 2.00000
3 -22.6491 2.00000
4 -22.6295 2.00000
5 -22.6132 2.00000
6 -22.5789 2.00000
7 -22.5601 2.00000
8 -22.5388 2.00000
9 -22.4691 2.00000
10 -22.4465 2.00000
11 -22.4029 2.00000
12 -22.3997 2.00000
13 -22.3518 2.00000
14 -22.2868 2.00000
15 -22.2259 2.00000
16 -22.1075 2.00000
17 -22.0924 2.00000
18 -21.9853 2.00000
19 -21.9350 2.00000
20 -21.8984 2.00000
21 -21.8860 2.00000
22 -21.8678 2.00000
23 -21.7967 2.00000
24 -21.7419 2.00000
25 -21.4970 2.00000
26 -20.2722 2.00000
27 -19.9549 2.00000
28 -19.8870 2.00000
29 -19.8749 2.00000
30 -19.7741 2.00000
31 -19.7355 2.00000
32 -19.7332 2.00000
33 -19.6939 2.00000
34 -19.6479 2.00000
35 -19.3828 2.00000
36 -18.1634 2.00000
37 -18.1045 2.00000
38 -17.9757 2.00000
39 -17.9332 2.00000
40 -17.7517 2.00000
41 -17.2827 2.00000
42 -17.1334 2.00000
43 -17.1169 2.00000
44 -16.9780 2.00000
45 -16.9063 2.00000
46 -16.8480 2.00000
47 -16.7657 2.00000
48 -16.6902 2.00000
49 -16.5928 2.00000
50 -16.4085 2.00000
51 -16.0226 2.00000
52 -15.9570 2.00000
53 -15.8615 2.00000
54 -15.7557 2.00000
55 -15.6231 2.00000
56 -15.3636 2.00000
57 -15.2719 2.00000
58 -15.2527 2.00000
59 -15.0696 2.00000
60 -15.0075 2.00000
61 -14.9893 2.00000
62 -14.7832 2.00000
63 -14.7529 2.00000
64 -14.7242 2.00000
65 -14.4241 2.00000
66 -14.3399 2.00000
67 -14.2920 2.00000
68 -14.2202 2.00000
69 -14.1990 2.00000
70 -14.1771 2.00000
71 -14.0877 2.00000
72 -14.0320 2.00000
73 -13.9912 2.00000
74 -13.9707 2.00000
75 -13.9283 2.00000
76 -13.8710 2.00000
77 -13.7160 2.00000
78 -13.6510 2.00000
79 -13.4939 2.00000
80 -13.3900 2.00000
81 -13.0442 2.00000
82 -12.9231 2.00000
83 -12.8843 2.00000
84 -12.7871 2.00000
85 -12.6643 2.00000
86 -12.5642 2.00000
87 -12.5470 2.00000
88 -12.5091 2.00000
89 -12.4500 2.00000
90 -12.2890 2.00000
91 -12.1725 2.00000
92 -12.0021 2.00000
93 -11.9690 2.00000
94 -11.7439 2.00000
95 -11.6982 2.00000
96 -11.6220 2.00000
97 -11.4642 2.00000
98 -11.4513 2.00000
99 -11.3243 2.00000
100 -11.2105 2.00000
101 -11.1686 2.00000
102 -11.0732 2.00000
103 -11.0448 2.00000
104 -10.9935 2.00000
105 -10.9754 2.00000
106 -10.8990 2.00000
107 -10.8352 2.00000
108 -10.6916 2.00000
109 -10.6521 2.00000
110 -10.5727 2.00000
111 -10.5501 2.00000
112 -10.5332 2.00000
113 -10.4232 2.00000
114 -10.3791 2.00000
115 -10.3382 2.00000
116 -10.2695 2.00000
117 -10.2675 2.00000
118 -10.2045 2.00000
119 -10.1875 2.00000
120 -10.1047 2.00000
121 -10.0568 2.00000
122 -10.0064 2.00000
123 -9.9204 2.00000
124 -9.8024 2.00000
125 -9.7123 2.00000
126 -9.5737 2.00000
127 -9.4738 2.00000
128 -9.4182 2.00000
129 -9.3301 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 -3785.71345 167.03527 -2984.28503 -184.51118 2255.09821 1127.72881
Hartree 6035.35257 9703.33460 6517.78720 -309.51417 1151.64119 215.79976
E(xc) -2772.39790 -2774.01033 -2771.97911 0.99507 5.77872 4.89148
Local -10882.56528-18589.60612-12222.69199 520.88860 -3336.05888 -1264.01273
n-local -1259.66071 -1258.42716 -1257.61527 -8.21660 0.14030 -5.17038
augment 137.11004 139.36392 140.84642 -0.35999 2.29462 0.24795
Kinetic 11611.28042 11698.67668 11662.32039 -16.89598 -80.61984 -75.29571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7799271 -17.8187399 -19.8030135 2.3857524 -1.7256834 4.1891688
in kB -13.5523390 -11.6210996 -12.9152114 1.5559499 -1.1254634 2.7321094
external PRESSURE = -12.6962166 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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-.622E+02 -.321E+02 -.494E+02 0.662E+02 0.338E+02 0.533E+02 -.402E+01 -.167E+01 -.384E+01 0.282E-03 0.189E-03 0.543E-04
-.711E+02 -.835E+01 -.314E+02 0.768E+02 0.811E+01 0.301E+02 -.576E+01 0.236E+00 0.133E+01 0.308E-03 -.390E-04 -.259E-03
0.115E+02 -.725E+01 0.424E+02 -.108E+02 0.755E+01 -.483E+02 -.744E+00 -.299E+00 0.588E+01 0.832E-04 0.613E-04 -.121E-04
0.483E+02 -.340E+02 0.473E+02 -.522E+02 0.368E+02 -.506E+02 0.383E+01 -.285E+01 0.330E+01 0.975E-04 -.107E-03 0.555E-04
-.181E+01 0.148E+02 -.592E+02 0.135E+01 -.145E+02 0.649E+02 0.454E+00 -.225E+00 -.568E+01 -.585E-04 -.346E-04 0.178E-03
-.376E+02 0.289E+02 -.382E+02 0.415E+02 -.316E+02 0.414E+02 -.399E+01 0.268E+01 -.319E+01 0.105E-03 -.102E-03 0.284E-03
-.401E+02 -.252E+02 -.932E+01 0.448E+02 0.288E+02 0.940E+01 -.472E+01 -.360E+01 -.832E-01 0.118E-03 0.102E-03 -.135E-03
0.555E+02 0.321E+02 0.178E+02 -.603E+02 -.355E+02 -.178E+02 0.485E+01 0.338E+01 0.804E-01 0.196E-03 0.277E-03 -.194E-04
0.416E+02 0.312E+02 0.382E+02 -.448E+02 -.356E+02 -.406E+02 0.323E+01 0.445E+01 0.241E+01 0.522E-03 0.299E-04 0.812E-04
0.478E+02 0.297E+02 0.110E+02 -.537E+02 -.297E+02 -.118E+02 0.588E+01 0.203E-01 0.838E+00 0.490E-03 -.186E-03 -.109E-03
-.456E+02 -.331E+02 -.480E+02 0.485E+02 0.374E+02 0.507E+02 -.282E+01 -.426E+01 -.278E+01 0.444E-04 -.173E-03 -.190E-03
-.679E+02 -.669E+01 -.526E+02 0.737E+02 0.601E+01 0.541E+02 -.575E+01 0.680E+00 -.154E+01 -.222E-03 0.510E-04 -.615E-04
0.643E+01 -.261E+02 -.577E+02 -.812E+01 0.277E+02 0.629E+02 0.170E+01 -.167E+01 -.517E+01 -.508E-04 0.423E-04 0.489E-04
0.732E+02 0.117E+02 -.787E-01 -.789E+02 -.125E+02 0.122E+01 0.572E+01 0.792E+00 -.113E+01 -.105E-03 0.255E-04 -.159E-04
-.339E+02 -.270E+02 0.652E+02 0.355E+02 0.296E+02 -.704E+02 -.153E+01 -.251E+01 0.515E+01 0.111E-03 -.652E-04 0.562E-04
-.412E+02 -.187E+02 0.143E+02 0.470E+02 0.198E+02 -.153E+02 -.577E+01 -.108E+01 0.999E+00 -.862E-04 -.360E-04 -.607E-04
-.405E+02 0.218E+02 0.637E+02 0.428E+02 -.232E+02 -.689E+02 -.230E+01 0.135E+01 0.526E+01 0.241E-03 -.341E-04 -.230E-03
0.241E+02 -.179E+02 -.568E+02 -.265E+02 0.193E+02 0.620E+02 0.241E+01 -.137E+01 -.521E+01 0.114E-04 0.176E-03 -.109E-03
0.229E+02 0.499E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.655E-01 0.504E+01 0.299E+01 -.185E-03 -.173E-03 -.960E-04
0.381E+02 0.213E+02 0.616E+02 -.416E+02 -.220E+02 -.662E+02 0.352E+01 0.616E+00 0.463E+01 -.236E-03 -.834E-04 -.210E-03
-.549E+00 -.468E+02 -.370E+02 0.467E+00 0.519E+02 0.399E+02 0.868E-01 -.507E+01 -.294E+01 -.826E-04 0.439E-04 0.207E-03
-.275E+02 -.339E+02 -.467E+02 0.308E+02 0.344E+02 0.515E+02 -.333E+01 -.477E+00 -.477E+01 0.620E-04 -.949E-04 0.254E-03
0.377E+02 -.163E+02 -.446E+02 -.398E+02 0.177E+02 0.500E+02 0.205E+01 -.137E+01 -.535E+01 -.257E-03 0.250E-03 0.815E-05
0.441E+02 -.301E+02 -.179E+02 -.489E+02 0.332E+02 0.184E+02 0.480E+01 -.313E+01 -.463E+00 -.204E-03 0.212E-03 -.156E-03
-.140E+02 0.258E+02 0.248E+02 0.162E+02 -.273E+02 -.299E+02 -.219E+01 0.150E+01 0.508E+01 -.395E-04 -.124E-03 -.245E-03
-.396E+02 0.361E+02 0.210E+02 0.446E+02 -.390E+02 -.215E+02 -.493E+01 0.294E+01 0.504E+00 -.214E-03 0.965E-04 -.874E-04
0.555E+02 0.288E+01 0.313E+02 -.611E+02 -.474E+01 -.357E+02 0.556E+01 0.186E+01 0.431E+01 -.326E-03 -.164E-03 -.299E-03
0.100E+02 -.186E+02 0.172E+02 -.129E+02 0.204E+02 -.221E+02 0.292E+01 -.183E+01 0.484E+01 -.158E-03 -.191E-03 -.383E-03
-----------------------------------------------------------------------------------------------
0.957E+01 0.379E+01 0.597E+02 -.140E-11 0.174E-12 0.105E-11 -.960E+01 -.379E+01 -.596E+02 -.156E-01 -.205E-01 -.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61262 6.01785 11.87176 0.008950 0.005983 0.005431
0.30442 6.72119 12.47267 -0.000285 -0.001898 -0.000195
0.38800 7.99594 11.89397 -0.002385 -0.002979 -0.000582
12.77761 8.10818 10.86390 0.000417 -0.002000 0.005438
1.30906 8.94244 12.32833 0.004998 -0.004688 0.001575
2.12105 8.53030 13.37876 0.001886 0.002983 0.006873
2.04820 7.24827 0.47167 -0.002698 -0.001216 -0.001616
1.14510 6.29131 0.02333 0.002563 0.002258 0.009308
2.89560 7.22263 1.69175 -0.008398 -0.002631 -0.011855
3.01265 9.36420 0.74992 -0.013484 -0.003899 -0.017567
3.65703 9.12457 3.11867 -0.002808 -0.007365 -0.004150
4.59333 10.14791 3.25321 0.004041 0.004386 0.005906
4.68227 10.86571 4.44777 0.013728 0.013975 -0.006212
3.82932 10.53998 5.50021 -0.001059 0.007554 0.011570
2.89998 9.49948 5.37401 -0.012233 -0.004358 0.015296
2.81381 8.79195 4.18849 0.001464 0.007885 0.001208
4.47279 12.34833 7.01869 0.006998 0.010903 0.001319
5.86112 12.45144 7.05702 -0.005111 -0.002336 0.002973
6.44019 0.04190 7.63571 -0.004352 0.001520 0.000415
5.62659 1.04826 8.15908 0.005126 0.008353 0.005716
4.23412 0.95291 8.07742 0.010108 0.006045 0.000466
3.66281 13.36970 7.50321 0.007450 -0.000968 0.000536
7.18016 2.07782 9.85483 -0.000384 0.003446 0.006228
7.30004 3.45097 10.41950 0.000944 0.005420 0.006412
6.34259 4.26342 9.80438 -0.001520 0.005081 -0.002525
5.65479 3.46145 8.77001 0.000879 0.008181 -0.002357
6.14184 5.59752 10.14720 -0.004748 -0.003841 -0.002621
7.01670 6.08555 11.10975 0.000332 -0.003520 -0.000987
7.99390 5.28075 11.70082 -0.000416 -0.009770 0.005265
8.16013 3.93310 11.40016 0.006595 0.001254 0.009592
8.84685 6.13751 12.55217 0.005635 0.010111 0.002724
7.21126 7.48143 11.58662 0.014262 -0.002985 -0.005342
9.26705 8.59901 12.54013 -0.014726 -0.008874 -0.001195
10.26564 8.54405 0.04862 -0.004568 0.003146 -0.011819
11.25128 9.52146 0.08466 0.003155 0.001006 -0.000017
11.22165 10.57671 12.64713 0.005055 0.002760 0.000060
10.18961 10.67720 11.71409 0.013819 0.003483 0.002129
9.21403 9.68708 11.65353 0.014114 -0.001324 -0.001822
12.57712 12.02422 0.42495 0.000630 -0.003326 -0.000356
0.44648 12.15593 0.79925 0.003653 0.000872 0.000830
0.76688 12.55895 2.10159 -0.005000 0.001063 0.000020
13.20746 12.86255 2.99337 -0.002171 -0.007133 -0.010224
11.87299 12.83864 2.56420 0.007655 0.005229 -0.001127
11.55292 12.40627 1.29344 -0.002596 0.002515 0.004229
12.55598 12.38236 5.28814 -0.005128 0.002833 0.002968
12.60855 13.09997 6.56740 0.000301 -0.003335 0.005371
0.19005 0.48385 6.50015 0.003267 -0.000849 -0.000345
0.67426 0.53231 5.07602 -0.000799 0.000456 0.011583
0.60837 1.17764 7.63300 -0.002750 -0.006500 -0.001770
13.31118 0.97258 8.78298 -0.003705 0.002044 -0.001729
12.15034 0.20403 8.76209 0.001778 0.006865 -0.003968
11.78651 12.95756 7.67382 -0.004007 -0.000012 0.002637
11.45942 0.30619 10.06011 -0.008495 0.005280 0.001341
0.04458 1.49971 10.19604 -0.000788 -0.006032 -0.005601
11.92300 1.48149 12.21524 -0.002321 0.005979 -0.001785
10.57256 1.49502 12.61241 0.005519 -0.001485 -0.004860
10.20576 1.94293 0.40987 -0.003269 -0.001172 -0.004140
11.17588 2.41043 1.29789 -0.006752 0.003376 0.004308
12.52203 2.37519 0.92514 -0.006552 -0.001897 0.000275
12.89698 1.90312 13.14038 -0.008449 -0.002266 -0.000506
9.77838 3.40807 3.05892 0.005050 -0.004513 -0.003109
8.83000 4.05633 2.26030 -0.000030 0.001059 -0.002211
7.76664 4.74130 2.85590 -0.000107 0.003697 0.003522
7.63940 4.78299 4.24301 -0.008271 0.000208 -0.002362
8.58287 4.11707 5.03885 -0.003342 0.007023 -0.006071
9.64054 3.43001 4.45547 -0.001535 0.000887 -0.003603
5.40541 5.41158 5.41264 -0.003150 0.007494 0.010190
5.13063 6.55516 6.35956 0.001860 -0.009902 -0.008021
6.24006 7.40922 6.34692 0.000574 0.003326 0.002400
7.18405 6.91661 5.32038 0.000143 -0.000422 -0.001706
6.38563 8.49412 7.20915 -0.000713 -0.002078 -0.001029
5.31578 8.70677 8.06718 -0.006413 0.002744 -0.000555
4.16219 7.92118 8.03017 -0.011150 0.001752 0.008674
4.03774 6.81237 7.18881 0.000536 0.004057 -0.000785
3.15902 8.54997 8.93761 -0.002962 0.001779 0.005424
5.11640 9.81145 9.03726 -0.009697 -0.002272 -0.005788
3.05229 10.84583 10.00586 0.015820 -0.011493 -0.004761
1.68816 11.00308 9.73670 0.009265 0.005186 0.006044
1.02322 12.17639 10.08575 -0.013296 0.001407 0.001783
1.72892 13.25689 10.62422 -0.008660 -0.003433 -0.005596
3.05874 13.05496 11.01085 -0.014751 0.009635 -0.000659
3.71308 11.85528 10.72787 -0.007650 0.010574 0.003473
1.49473 3.64993 10.04133 0.012078 0.004905 -0.009701
0.09294 3.07647 10.19653 -0.001801 -0.014209 -0.003452
12.56637 3.60934 9.21065 -0.004458 0.000024 -0.004320
12.96244 4.33171 8.13620 -0.009449 0.001285 -0.006280
0.90091 4.55272 7.85621 -0.004432 -0.004714 0.004865
1.85809 4.20012 8.74403 0.008322 -0.011393 0.000933
11.07951 5.90958 7.93334 0.006238 -0.011493 -0.002251
10.87237 7.03816 7.01947 -0.007272 0.008635 -0.000606
11.51521 6.75331 5.80579 -0.002538 0.000073 -0.004291
12.29965 5.50490 5.98964 0.000219 0.000704 0.001669
11.38793 7.58113 4.69229 0.001447 -0.000195 -0.005664
10.63112 8.72895 4.90863 0.004124 -0.001799 -0.011292
10.10872 9.06022 6.16066 0.004296 -0.013143 0.005100
10.18752 8.22100 7.26030 0.001174 -0.001185 0.015586
9.33202 10.30959 6.03717 -0.000492 -0.008404 -0.004420
10.09973 9.71544 3.93055 -0.005054 0.006293 0.000314
8.61611 11.74614 4.15469 0.010016 -0.004423 0.004268
7.82268 11.63710 3.00815 0.004003 0.003663 0.009419
7.03399 12.71182 2.59450 0.003402 -0.000912 0.005251
7.04228 0.36153 3.34082 0.002505 -0.004438 0.000160
7.88194 0.48404 4.45398 -0.005644 -0.004190 -0.007591
8.66853 12.95754 4.85694 0.007119 0.001538 0.005249
5.59280 1.72626 1.94806 0.010332 -0.005130 0.000788
4.40875 2.46098 2.05976 0.009230 0.002039 0.010156
3.76322 2.87794 0.89830 0.011069 -0.003677 0.005138
4.27985 2.55629 13.11003 -0.013109 -0.002023 -0.006750
5.45974 1.81744 13.02212 -0.006597 0.002712 0.009869
6.13548 1.40866 0.70069 0.007023 -0.000681 0.003036
12.06777 6.91018 10.95865 0.008587 0.006941 -0.003076
3.39186 8.54289 1.84742 0.005988 0.002758 0.012455
6.18418 2.16002 8.84677 0.005676 0.016554 0.007093
8.41096 7.47529 12.34373 0.006637 -0.003307 -0.011465
13.38799 13.07858 4.39150 -0.001414 0.000076 0.003836
12.28110 1.06037 10.89935 0.007243 0.002357 -0.001738
6.71702 5.66292 4.90299 -0.007411 0.004064 0.008817
3.75766 9.72097 9.47123 0.004329 -0.013236 -0.011741
12.04468 5.07203 7.33628 0.002242 -0.001473 0.014967
9.30775 10.62504 4.67481 0.009301 -0.010578 -0.009831
3.79292 11.17335 6.71863 0.002439 -0.014179 -0.020811
12.19453 4.89248 12.11249 -0.000762 -0.013142 0.009759
12.53108 9.01431 10.08065 -0.004865 -0.000992 -0.008841
3.09595 6.29320 2.45853 0.005998 0.008084 0.019907
3.31892 10.53714 0.60494 0.003764 -0.001668 0.008347
12.25044 11.52259 12.64238 -0.002812 -0.001666 -0.002318
7.76404 1.06432 10.19852 -0.003101 0.009777 0.006306
4.80125 3.83625 7.97759 -0.000895 -0.001978 -0.006915
9.76341 5.77738 13.27338 0.002840 0.008189 0.005730
6.50222 8.45202 11.36642 -0.004132 -0.007244 -0.004915
10.92477 2.79000 2.60956 0.001949 0.001094 -0.007104
11.94723 11.34802 5.04880 0.001988 0.002376 -0.001636
1.50567 1.26610 4.57385 0.004082 0.002801 -0.008324
10.35567 13.37072 10.31625 0.005954 0.006667 0.001984
2.26413 3.71155 11.00695 -0.003772 -0.004839 -0.007814
1.23297 1.01185 10.82836 -0.002671 -0.012072 -0.001971
4.70433 4.46411 5.12461 0.000636 0.000550 -0.002985
8.17977 7.47437 4.88022 0.010120 0.002120 -0.003636
2.02121 8.14816 9.15206 -0.011219 0.005050 0.003622
5.92865 10.65258 9.37496 -0.006204 -0.006807 -0.004539
6.21906 1.43727 3.14868 -0.004686 0.006456 -0.020871
10.52777 5.70144 9.01274 -0.002713 0.001035 -0.003464
13.04626 4.93976 5.21002 -0.011188 0.007474 -0.001832
8.77570 10.92747 6.94149 -0.000645 -0.001453 0.018867
10.24424 9.73803 2.72313 0.001133 -0.006856 0.006299
1.34986 9.94930 11.91794 -0.001283 -0.005748 -0.000636
1.05202 5.30466 0.47827 0.004044 0.005399 0.004895
5.22922 10.41189 2.41023 -0.011024 0.000478 0.015584
5.39448 11.68404 4.53788 -0.001583 -0.001099 0.001177
2.22498 9.28537 6.20369 0.004741 0.005754 -0.011603
2.07364 7.99915 4.08008 0.000268 0.011698 -0.000418
6.50573 11.64625 6.71249 0.010011 -0.005989 -0.000071
7.52364 0.10015 7.73048 -0.012159 -0.007489 -0.003755
3.60943 1.73488 8.50341 -0.002236 -0.011180 -0.004485
2.58557 13.22583 7.49220 -0.005858 0.002608 0.000245
5.38091 6.21500 9.67207 0.007205 -0.001971 -0.005768
8.93547 3.32467 11.86624 0.000006 0.008587 0.004647
10.28852 7.73128 0.76655 0.000655 0.007854 0.006747
12.02356 9.47843 0.85108 0.001335 0.002790 0.001399
10.14675 11.52774 11.03658 0.003580 -0.002552 -0.010619
8.41598 9.77266 10.91679 0.007254 -0.001513 0.003096
1.24313 11.89272 0.10355 0.002458 -0.000938 -0.001329
1.80971 12.59422 2.41925 -0.007674 -0.006724 -0.001762
11.07672 13.13575 3.24652 0.002918 -0.004871 -0.006675
10.51338 12.33757 0.97664 -0.004251 0.000936 -0.003036
1.47213 1.84028 7.60144 -0.000810 0.001308 -0.002590
10.92648 12.28614 7.70680 0.000891 0.001443 0.000886
9.80665 1.12109 11.93522 -0.002531 0.000322 0.001806
9.15752 1.90389 0.70452 -0.006398 0.002956 -0.002264
13.27980 2.69413 1.64277 -0.000051 0.000276 -0.003962
0.48509 1.86478 12.88735 -0.005968 -0.002471 -0.001935
8.95780 4.09357 1.18184 -0.002942 0.001720 -0.007308
7.05094 5.28026 2.23333 -0.003513 -0.002894 -0.002490
8.49573 4.16365 6.12703 0.000104 -0.002786 -0.007893
10.38988 2.92411 5.06587 0.005859 -0.003991 0.003405
7.25926 9.14571 7.21563 -0.002543 -0.003588 -0.004169
3.14285 6.19415 7.17507 -0.007106 -0.001656 -0.000588
1.11106 10.20117 9.28344 -0.010500 0.001307 -0.004889
13.42464 12.20193 9.92447 0.001613 -0.001470 0.000457
3.58960 0.31833 11.52539 0.009323 -0.001348 0.000409
4.75314 11.73389 11.01898 -0.010133 0.004132 -0.001044
13.23339 3.37959 11.20575 0.003883 -0.003616 0.006032
11.50912 3.44476 9.41579 0.007275 -0.002491 0.006205
1.17334 5.03439 6.91724 0.002176 0.004264 -0.014273
2.91125 4.41085 8.56245 0.001185 0.000425 -0.006075
11.81778 7.33172 3.72142 0.000514 -0.000303 0.005201
9.73551 8.46546 8.22222 0.006314 -0.007111 -0.001747
7.79860 10.69779 2.45600 -0.007103 0.005938 -0.001228
6.37922 12.59902 1.73121 0.009511 0.001136 0.011055
7.87196 1.42192 5.00549 0.004770 0.004636 0.005595
9.29885 13.04919 5.73988 -0.012016 0.000369 -0.013306
4.02787 2.71096 3.05123 0.003642 0.002251 -0.002338
2.84888 3.46765 0.98156 -0.000602 -0.000843 0.002029
5.87312 1.54143 12.05169 -0.007528 -0.005351 0.004429
7.06983 0.85472 0.61723 -0.006784 0.001291 0.001473
11.28498 6.65492 10.34746 0.007749 -0.000708 0.005393
3.75700 2.88383 12.21298 0.004263 -0.002273 0.010770
-----------------------------------------------------------------------------------
total drift: -0.042140 -0.013429 0.035181
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6360097890 eV
energy without entropy= -1428.6851548614 energy(sigma->0) = -1428.65239148
d Force = 0.4388650E-03[ 0.244E-03, 0.634E-03] d Energy = 0.4590367E-03-0.202E-04
d Force =-0.7612607E+00[-0.761E+00,-0.761E+00] d Ewald =-0.7612609E+00 0.157E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000459 1 .order -0.000439 -0.000634 -0.000244
(g-gl).g = 0.224E-02 g.g = 0.229E-02 gl.gl = 0.259E-02
g(Force) = 0.229E-02 g(Stress)= 0.000E+00 ortho = 0.274E-04
gamma = 0.86755
trial = 0.27357
opt step = 0.44468 (harmonic = 0.44468) maximal distance =0.00206049
next E = -1428.636066 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2492406E-04 (-0.5316673E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5031530 magnetization
free energy = -0.142863603726E+04 energy without entropy= -0.142868516940E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.9595809E-04 (-0.1179452E-03)
number of electron 692.0000087 magnetization
augmentation part 29.5031341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
0.9492
free energy = -0.142863613322E+04 energy without entropy= -0.142868526212E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.5934373E-05 (-0.2882644E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5031341 magnetization
free energy = -0.142863612728E+04 energy without entropy= -0.142868524262E+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 -55.2414 3 -55.2586 4 -57.1705 5 -55.1054
6 -55.3083 7 -55.3243 8 -55.2091 9 -57.2499 10 -57.2698
11 -55.3627 12 -54.4462 13 -54.3265 14 -55.8758 15 -54.3796
16 -54.4972 17 -55.6879 18 -54.2651 19 -54.3681 20 -55.4122
21 -54.4199 22 -54.2581 23 -57.4367 24 -55.5442 25 -55.5395
26 -57.4755 27 -55.4427 28 -55.5496 29 -55.5158 30 -55.3643
31 -57.4132 32 -57.4597 33 -55.3343 34 -54.1370 35 -54.0883
36 -55.4456 37 -53.8964 38 -54.1580 39 -55.5891 40 -54.1556
41 -54.3234 42 -55.2706 43 -54.2837 44 -54.1424 45 -57.3194
46 -55.3464 47 -55.4268 48 -57.3123 49 -55.2953 50 -55.4958
51 -55.2705 52 -55.2158 53 -56.9579 54 -57.5083 55 -55.3892
56 -54.2205 57 -54.3079 58 -55.7176 59 -54.1954 60 -54.2922
61 -55.9955 62 -54.4017 63 -54.5750 64 -55.4194 65 -54.6805
66 -54.5224 67 -57.2334 68 -55.4072 69 -55.4048 70 -57.2926
71 -55.2460 72 -55.3492 73 -55.3965 74 -55.3268 75 -57.3352
76 -57.1860 77 -55.3255 78 -54.1884 79 -54.2412 80 -55.7654
81 -54.1524 82 -54.2019 83 -56.4609 84 -55.0504 85 -55.0463
86 -56.0582 87 -55.1906 88 -54.6300 89 -57.8838 90 -55.6151
91 -55.6210 92 -57.7308 93 -55.4265 94 -55.4548 95 -55.4367
96 -55.4158 97 -57.3613 98 -57.3067 99 -55.4619 100 -54.5600
101 -54.4483 102 -55.8794 103 -54.3304 104 -54.5374 105 -55.4769
106 -53.8066 107 -53.8671 108 -53.6679 109 -53.9951 110 -54.0632
111 -70.2700 112 -70.6274 113 -70.9201 114 -70.8791 115 -70.6987
116 -70.5753 117 -70.6045 118 -70.7041 119 -71.1967 120 -70.8076
121 -77.2620 122 -75.8465 123 -75.8166 124 -75.9519 125 -76.0069
126 -76.8710 127 -76.1069 128 -76.1967 129 -76.1537 130 -76.1634
131 -77.3079 132 -76.0969 133 -75.9488 134 -75.5384 135 -75.7615
136 -77.1918 137 -75.8641 138 -76.0258 139 -76.0198 140 -75.8919
141 -77.1428 142 -76.7024 143 -76.4522 144 -76.0745 145 -75.9958
146 -37.9627 147 -38.1152 148 -37.6276 149 -37.6348 150 -37.7546
151 -37.7715 152 -37.4807 153 -37.5182 154 -37.7537 155 -37.6570
156 -38.4122 157 -38.2227 158 -37.2959 159 -37.4211 160 -36.9659
161 -37.2900 162 -37.3441 163 -37.4321 164 -37.5861 165 -37.4529
166 -38.2944 167 -38.1311 168 -37.2544 169 -37.7274 170 -37.4192
171 -37.4456 172 -37.6351 173 -37.7333 174 -38.0387 175 -37.8732
176 -38.1826 177 -38.2750 178 -37.2829 179 -37.6882 180 -37.3818
181 -37.2105 182 -37.8862 183 -38.1189 184 -38.1934 185 -37.7466
186 -38.3358 187 -38.3711 188 -37.7162 189 -37.7574 190 -37.6128
191 -37.8225 192 -36.8989 193 -37.0576 194 -37.3479 195 -37.5868
196 -39.8451 197 -36.8212
E-fermi : -0.4058 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6531 2.00000
3 -22.6500 2.00000
4 -22.6294 2.00000
5 -22.6130 2.00000
6 -22.5794 2.00000
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278 -3.8675 2.00000
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281 -3.6065 2.00000
282 -3.5643 2.00000
283 -3.4535 2.00000
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286 -3.4103 2.00000
287 -3.2737 2.00000
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343 -0.7290 2.04462
344 -0.6550 2.07078
345 -0.5642 1.97616
346 -0.5419 1.90583
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350 0.8468 -0.00000
351 1.0202 -0.00000
352 1.1497 -0.00000
353 1.5991 -0.00000
354 1.6185 -0.00000
355 1.7682 -0.00000
356 1.7919 -0.00000
357 1.8431 -0.00000
358 1.9084 -0.00000
359 1.9248 -0.00000
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363 2.9188 -0.00000
364 3.0142 -0.00000
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384 4.1709 -0.00000
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386 4.5612 -0.00000
387 4.6018 -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 8.401 -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 8.401 -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 -4.357 -0.454 -0.033 -0.313 -0.106 -0.004 -0.070
-4.357 2.232 0.287 0.053 0.240 0.067 0.003 0.045
-0.454 0.287 1.890 -0.197 0.245 0.204 -0.039 0.034
-0.033 0.053 -0.197 1.397 0.210 -0.039 0.118 0.027
-0.313 0.240 0.245 0.210 1.525 0.034 0.028 0.130
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-0.070 0.045 0.034 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 -3785.50005 166.96019 -2983.94716 -183.83283 2254.71491 1128.06789
Hartree 6035.50733 9703.64513 6517.82371 -308.93500 1151.49955 216.01266
E(xc) -2772.39596 -2774.00943 -2771.97517 0.99547 5.77792 4.89259
Local -10882.91789-18589.90967-12223.02022 519.63031 -3335.56786 -1264.56071
n-local -1259.64782 -1258.41971 -1257.60123 -8.21941 0.14209 -5.17178
augment 137.11144 139.36463 140.84666 -0.36024 2.29421 0.24768
Kinetic 11611.24192 11698.69155 11662.24233 -16.89430 -80.61006 -75.30822
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7866511 -17.8629413 -19.8166861 2.3839976 -1.7492272 4.1801104
in kB -13.5567242 -11.6499271 -12.9241284 1.5548054 -1.1408182 2.7262017
external PRESSURE = -12.7102599 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.501E+02 -.122E+02 -.774E+02 0.536E+02 0.134E+02 0.796E+02 -.353E+01 -.115E+01 -.226E+01 -.591E-03 0.103E-02 -.457E-03
-.568E+02 0.715E+02 -.958E+02 0.573E+02 -.722E+02 0.964E+02 -.515E+00 0.651E+00 -.585E+00 -.218E-03 0.167E-02 -.771E-03
-.527E+02 -.250E+02 -.191E+02 0.533E+02 0.260E+02 0.189E+02 -.600E+00 -.106E+01 0.215E+00 -.783E-03 0.114E-02 -.475E-03
-.305E+02 -.297E+01 -.448E+01 0.340E+02 0.379E+01 0.712E+01 -.356E+01 -.842E+00 -.263E+01 0.178E-04 0.102E-02 0.484E-03
-.550E+02 -.764E+02 -.407E+01 0.551E+02 0.797E+02 0.239E+01 -.155E+00 -.337E+01 0.167E+01 0.530E-03 0.193E-02 -.141E-02
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-----------------------------------------------------------------------------------------------
0.963E+01 0.370E+01 0.595E+02 0.622E-13 0.771E-12 -.973E-12 -.967E+01 -.372E+01 -.596E+02 0.528E-02 0.123E-01 0.531E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61289 6.01756 11.87208 0.013572 0.022832 -0.001233
0.30477 6.72103 12.47293 -0.005145 0.002198 -0.005596
0.38824 7.99590 11.89399 -0.001819 -0.011688 0.004206
12.77788 8.10805 10.86401 -0.001003 -0.017018 0.012218
1.30918 8.94243 12.32836 0.004873 -0.003780 0.001026
2.12100 8.53040 13.37891 0.003676 -0.002936 0.012419
2.04814 7.24830 0.47203 -0.001337 0.004675 -0.002690
1.14521 6.29118 0.02374 0.002503 0.006815 0.008001
2.89545 7.22275 1.69213 -0.008862 0.009438 -0.016043
3.01259 9.36431 0.75009 -0.013445 -0.010497 -0.013521
3.65700 9.12490 3.11888 -0.001419 -0.005670 -0.003865
4.59342 10.14815 3.25321 0.003527 0.006399 0.010057
4.68247 10.86603 4.44777 0.016615 0.017092 -0.006442
3.82953 10.54035 5.50026 -0.001969 0.005713 0.008376
2.89998 9.49994 5.37413 -0.012818 -0.002240 0.018757
2.81373 8.79240 4.18867 0.001360 0.009657 0.003299
4.47299 12.34868 7.01882 0.006207 0.007285 -0.000710
5.86134 12.45152 7.05717 -0.004031 0.000969 0.004553
6.44054 0.04193 7.63591 -0.016537 0.005287 0.003825
5.62661 1.04833 8.15934 0.011276 0.000984 0.002098
4.23414 0.95300 8.07756 0.012875 0.010538 0.003848
3.66283 13.36996 7.50329 0.005951 -0.006186 -0.003225
7.17999 2.07781 9.85502 0.006316 -0.002676 0.011464
7.30010 3.45100 10.41972 -0.004787 0.000439 -0.000350
6.34270 4.26338 9.80435 -0.001111 0.014305 0.001483
5.65485 3.46143 8.77003 0.001803 0.011447 -0.001176
6.14211 5.59776 10.14707 -0.006442 -0.017373 -0.009874
7.01682 6.08552 11.10964 0.004721 0.001828 0.002629
7.99396 5.28079 11.70090 0.001259 -0.017365 0.004342
8.16018 3.93295 11.40025 0.006387 0.012835 0.014160
8.84704 6.13752 12.55224 -0.000880 0.012288 -0.002523
7.21159 7.48147 11.58627 0.016814 -0.004166 -0.003691
9.26710 8.59921 12.53997 -0.015725 -0.013472 -0.002252
10.26564 8.54417 0.04856 -0.007784 0.000630 -0.010870
11.25128 9.52148 0.08474 0.004397 0.002970 -0.001320
11.22169 10.57661 12.64706 0.009602 0.006592 0.000036
10.18993 10.67715 11.71384 0.012770 0.003877 -0.002667
9.21430 9.68710 11.65307 0.012910 -0.003595 -0.002575
12.57701 12.02413 0.42484 0.001464 -0.000941 0.002117
0.44635 12.15577 0.79914 0.006612 0.001197 0.004386
0.76686 12.55877 2.10156 -0.007132 -0.000843 -0.002712
13.20739 12.86244 2.99324 0.001515 -0.006312 -0.007179
11.87299 12.83866 2.56411 0.002509 0.004785 -0.002504
11.55283 12.40628 1.29339 -0.001619 0.001252 0.002127
12.55584 12.38234 5.28803 -0.003690 0.002981 0.002243
12.60847 13.09985 6.56733 0.001994 -0.000651 0.004351
0.19000 0.48384 6.50012 -0.000714 -0.005083 -0.002612
0.67427 0.53225 5.07595 -0.005252 -0.004202 0.014834
0.60814 1.17756 7.63303 0.008436 -0.000118 -0.007951
13.31106 0.97257 8.78278 -0.008349 -0.000420 0.007225
12.15018 0.20404 8.76196 0.000008 0.004534 -0.008189
11.78633 12.95744 7.67365 -0.000157 0.005194 0.005831
11.45932 0.30617 10.05994 -0.015777 0.003131 0.004976
0.04463 1.49939 10.19596 -0.008537 0.009500 -0.006166
11.92294 1.48149 12.21519 0.000414 0.003979 -0.006065
10.57259 1.49497 12.61222 0.000228 -0.000798 -0.003320
10.20563 1.94294 0.40964 -0.004368 0.000722 -0.000398
11.17571 2.41050 1.29779 -0.007400 0.002012 0.001258
12.52190 2.37513 0.92504 -0.006776 -0.000213 0.003724
12.89694 1.90306 13.14036 -0.010690 -0.002689 -0.001566
9.77819 3.40818 3.05876 0.001873 -0.003964 -0.001400
8.82970 4.05644 2.26019 0.002979 0.000324 -0.003837
7.76641 4.74139 2.85582 -0.001447 0.003022 0.005652
7.63922 4.78290 4.24295 -0.009746 0.004166 -0.000366
8.58279 4.11708 5.03881 -0.006850 0.008062 -0.005939
9.64037 3.43005 4.45537 0.001268 -0.000004 -0.005782
5.40515 5.41149 5.41261 0.009052 0.022456 0.012741
5.13045 6.55527 6.35951 0.002104 -0.013838 -0.011720
6.23995 7.40928 6.34683 -0.001147 0.007041 0.005359
7.18402 6.91671 5.32044 -0.009085 -0.009915 -0.000692
6.38553 8.49422 7.20913 -0.003861 -0.008288 -0.004968
5.31564 8.70666 8.06706 -0.014776 0.008896 0.007199
4.16192 7.92114 8.03024 -0.006920 -0.004404 0.001486
4.03754 6.81222 7.18865 0.000997 0.013898 0.006531
3.15871 8.54986 8.93754 0.001879 0.004285 0.003861
5.11586 9.81155 9.03721 -0.000784 -0.004693 -0.011392
3.05216 10.84576 10.00575 0.009425 -0.005594 -0.003121
1.68799 11.00310 9.73652 0.007706 0.005809 0.005717
1.02292 12.17634 10.08559 -0.011193 0.007935 0.003552
1.72873 13.25695 10.62414 -0.010470 -0.004137 -0.005992
3.05862 13.05508 11.01068 -0.019124 0.011710 -0.001230
3.71289 11.85534 10.72773 -0.005321 0.009662 0.002997
1.49482 3.64965 10.04092 0.018252 0.006837 -0.001758
0.09302 3.07672 10.19653 -0.001183 -0.024612 -0.010041
12.56649 3.60931 9.21066 -0.007185 0.000021 -0.002707
12.96246 4.33153 8.13621 -0.010413 0.005304 -0.013730
0.90082 4.55265 7.85601 0.000375 -0.003658 0.001824
1.85809 4.19987 8.74376 0.012852 -0.010358 -0.006717
11.07954 5.90941 7.93342 0.006316 -0.011350 -0.000189
10.87241 7.03814 7.01964 -0.007806 0.007304 0.004444
11.51526 6.75322 5.80598 -0.004614 0.003721 -0.006798
12.29955 5.50485 5.98961 0.002752 -0.004773 0.004511
11.38799 7.58104 4.69247 -0.001617 0.005664 -0.006055
10.63115 8.72903 4.90875 0.007647 -0.010142 -0.006792
10.10877 9.06013 6.16087 0.002655 -0.008715 0.004112
10.18751 8.22101 7.26064 0.006798 -0.004813 0.005100
9.33191 10.30959 6.03723 0.005989 -0.019135 -0.004205
10.09967 9.71541 3.93071 -0.002314 0.003190 -0.001825
8.61623 11.74604 4.15488 0.003793 -0.001726 -0.001378
7.82262 11.63697 3.00819 0.009691 0.003692 0.017486
7.03403 12.71163 2.59443 0.005410 0.005794 0.011283
7.04255 0.36145 3.34084 0.001627 -0.003125 0.000558
7.88212 0.48404 4.45413 -0.007627 -0.004666 -0.011327
8.66863 12.95753 4.85713 0.009470 -0.003342 0.006290
5.59315 1.72622 1.94807 0.013695 -0.006197 0.007305
4.40928 2.46087 2.06008 0.000451 0.007832 0.011562
3.76341 2.87789 0.89885 0.014716 -0.004817 0.000225
4.27991 2.55617 13.11032 -0.017651 0.000108 0.000947
5.45961 1.81720 13.02228 -0.004237 0.000002 0.008554
6.13558 1.40845 0.70078 0.007209 -0.001702 -0.001416
12.06803 6.90987 10.95876 0.008076 0.004219 -0.002803
3.39186 8.54315 1.84784 0.000398 -0.002578 0.001884
6.18415 2.16005 8.84705 0.002696 0.013936 0.004871
8.41098 7.47524 12.34377 0.011823 0.001873 -0.010901
13.38794 13.07852 4.39142 -0.002857 -0.000769 0.004214
12.28093 1.06038 10.89916 0.008271 0.002538 0.000760
6.71686 5.66303 4.90296 -0.007562 -0.000103 0.007837
3.75726 9.72097 9.47118 0.006972 -0.015774 -0.013138
12.04453 5.07177 7.33625 0.002766 -0.001788 0.014876
9.30770 10.62480 4.67500 0.005261 -0.002846 -0.014751
3.79332 11.17352 6.71867 0.003110 -0.010534 -0.016708
12.19489 4.89240 12.11287 -0.003833 -0.025018 0.013810
12.53113 9.01396 10.08088 -0.006469 0.010112 -0.017368
3.09565 6.29349 2.45889 0.006689 0.000549 0.028228
3.31892 10.53712 0.60505 0.005159 0.005259 0.007360
12.25049 11.52267 12.64227 -0.006420 -0.005411 -0.002259
7.76383 1.06414 10.19871 -0.007970 0.015930 0.005376
4.80142 3.83627 7.97747 0.000201 -0.002480 -0.007028
9.76366 5.77742 13.27327 0.006415 0.007220 0.007610
6.50302 8.45227 11.36579 -0.005222 -0.004257 -0.009268
10.92459 2.79018 2.60944 0.002952 0.000761 -0.008547
11.94704 11.34804 5.04865 0.001442 0.003618 -0.001941
1.50572 1.26586 4.57380 0.009013 0.006170 -0.010872
10.35551 13.37056 10.31617 0.012343 0.009255 -0.000582
2.26465 3.71111 11.00640 -0.006266 -0.007949 -0.012410
1.23255 1.01212 10.82835 0.005708 -0.025503 -0.001399
4.70430 4.46411 5.12458 -0.007022 -0.008591 -0.005390
8.17979 7.47416 4.88040 0.019113 0.007639 -0.005847
2.02098 8.14805 9.15180 -0.016041 0.003762 0.003536
5.92813 10.65283 9.37464 -0.009592 -0.005079 -0.005232
6.21960 1.43751 3.14873 -0.001521 0.002667 -0.022780
10.52796 5.70123 9.01293 -0.001938 0.001409 -0.004836
13.04621 4.93961 5.21006 -0.013106 0.008900 -0.001781
8.77556 10.92735 6.94145 -0.004966 0.002790 0.024332
10.24423 9.73793 2.72326 0.000337 -0.006479 0.006939
1.34996 9.94922 11.91786 -0.000961 -0.005207 -0.000427
1.05215 5.30462 0.47867 0.003589 0.002873 0.006307
5.22933 10.41214 2.41027 -0.011254 -0.000213 0.014925
5.39489 11.68442 4.53791 -0.005965 -0.005971 0.000459
2.22498 9.28605 6.20404 0.007012 0.006322 -0.015283
2.07344 7.99977 4.08027 -0.000616 0.010671 -0.000742
6.50582 11.64626 6.71248 0.009352 -0.005462 0.000734
7.52381 0.10022 7.73093 -0.007286 -0.007368 -0.003580
3.60963 1.73500 8.50378 -0.002867 -0.011508 -0.004996
2.58554 13.22597 7.49190 -0.003305 0.003376 0.001051
5.38129 6.21501 9.67157 0.006883 0.000195 -0.005305
8.93549 3.32469 11.86642 0.001425 0.006429 0.005428
10.28828 7.73130 0.76646 0.000918 0.009605 0.005905
12.02354 9.47849 0.85119 0.001100 0.002781 0.001536
10.14729 11.52767 11.03614 0.004104 -0.004814 -0.008465
8.41637 9.77272 10.91606 0.009695 -0.002291 0.005576
1.24300 11.89243 0.10347 0.001977 -0.000773 -0.001157
1.80968 12.59389 2.41927 -0.007866 -0.006704 -0.001888
11.07666 13.13571 3.24647 0.004289 -0.004999 -0.007480
10.51330 12.33749 0.97655 -0.004305 0.001440 -0.002418
1.47212 1.84024 7.60136 -0.006009 -0.002383 -0.001580
10.92636 12.28608 7.70657 -0.001524 -0.000352 0.001359
9.80666 1.12108 11.93496 -0.001343 0.000709 0.002595
9.15727 1.90409 0.70426 -0.003504 0.002679 -0.003606
13.27962 2.69419 1.64272 -0.000524 -0.000275 -0.004503
0.48500 1.86472 12.88739 -0.004213 -0.002452 -0.002210
8.95758 4.09381 1.18172 -0.003289 0.001438 -0.006737
7.05061 5.28039 2.23340 -0.003141 -0.002991 -0.002633
8.49564 4.16366 6.12701 0.000261 -0.002752 -0.008522
10.38987 2.92426 5.06570 0.005265 -0.003975 0.003110
7.25908 9.14572 7.21554 0.000129 -0.000886 -0.003527
3.14266 6.19415 7.17501 -0.008779 -0.003989 -0.001494
1.11089 10.20134 9.28309 -0.010904 -0.000096 -0.005091
13.42428 12.20218 9.92434 0.003957 -0.003175 0.000463
3.58935 0.31862 11.52516 0.009732 -0.002825 -0.000085
4.75302 11.73406 11.01875 -0.010762 0.003869 -0.001046
13.23365 3.37986 11.20557 0.002317 -0.003578 0.011597
11.50919 3.44483 9.41568 0.007741 -0.003041 0.007087
1.17333 5.03445 6.91688 -0.000263 0.001011 -0.008106
2.91141 4.41047 8.56187 -0.004495 -0.000926 -0.004212
11.81774 7.33175 3.72155 0.001146 -0.001200 0.005127
9.73561 8.46541 8.22238 0.003508 -0.005605 0.004231
7.79857 10.69760 2.45625 -0.007379 0.004221 -0.002511
6.37927 12.59907 1.73121 0.007964 0.000085 0.008828
7.87202 1.42202 5.00548 0.005209 0.003873 0.005765
9.29890 13.04912 5.74016 -0.012881 0.000465 -0.014513
4.02844 2.71091 3.05166 0.005702 0.001150 -0.004457
2.84901 3.46757 0.98211 0.000465 -0.001232 0.003006
5.87276 1.54092 12.05177 -0.007972 -0.004882 0.005666
7.06980 0.85432 0.61718 -0.006745 0.001590 0.001529
11.28502 6.65444 10.34757 0.013906 0.001773 0.009690
3.75691 2.88375 12.21338 0.003918 -0.002296 0.010305
-----------------------------------------------------------------------------------
total drift: -0.039538 -0.013655 0.020540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6361272809 eV
energy without entropy= -1428.6852426188 energy(sigma->0) = -1428.65249906
d Force = 0.1039702E-03[ 0.554E-04, 0.153E-03] d Energy = 0.1174919E-03-0.135E-04
d Force =-0.4761505E+00[-0.476E+00,-0.476E+00] d Ewald =-0.4761513E+00 0.811E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2631080E-03 (-0.7965628E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5026826 magnetization
free energy = -0.142863639632E+04 energy without entropy= -0.142868552242E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1377964E-03 (-0.1775824E-03)
number of electron 692.0000087 magnetization
augmentation part 29.5025407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
0.9731
free energy = -0.142863653412E+04 energy without entropy= -0.142868564985E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.9922005E-05 (-0.5455908E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5025407 magnetization
free energy = -0.142863652420E+04 energy without entropy= -0.142868564791E+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 -55.2429 3 -55.2600 4 -57.1701 5 -55.1068
6 -55.3100 7 -55.3259 8 -55.2104 9 -57.2484 10 -57.2693
11 -55.3610 12 -54.4451 13 -54.3252 14 -55.8756 15 -54.3779
16 -54.4959 17 -55.6882 18 -54.2660 19 -54.3684 20 -55.4126
21 -54.4202 22 -54.2592 23 -57.4371 24 -55.5442 25 -55.5395
26 -57.4757 27 -55.4427 28 -55.5497 29 -55.5158 30 -55.3642
31 -57.4135 32 -57.4594 33 -55.3343 34 -54.1369 35 -54.0881
36 -55.4455 37 -53.8960 38 -54.1580 39 -55.5889 40 -54.1556
41 -54.3232 42 -55.2705 43 -54.2835 44 -54.1425 45 -57.3192
46 -55.3468 47 -55.4273 48 -57.3118 49 -55.2957 50 -55.4959
51 -55.2706 52 -55.2161 53 -56.9586 54 -57.5078 55 -55.3886
56 -54.2203 57 -54.3078 58 -55.7176 59 -54.1949 60 -54.2916
61 -55.9956 62 -54.4019 63 -54.5751 64 -55.4198 65 -54.6805
66 -54.5226 67 -57.2330 68 -55.4079 69 -55.4053 70 -57.2922
71 -55.2462 72 -55.3497 73 -55.3968 74 -55.3273 75 -57.3360
76 -57.1867 77 -55.3268 78 -54.1896 79 -54.2422 80 -55.7666
81 -54.1534 82 -54.2030 83 -56.4604 84 -55.0492 85 -55.0457
86 -56.0581 87 -55.1910 88 -54.6297 89 -57.8836 90 -55.6151
91 -55.6208 92 -57.7313 93 -55.4260 94 -55.4545 95 -55.4371
96 -55.4156 97 -57.3611 98 -57.3070 99 -55.4629 100 -54.5604
101 -54.4488 102 -55.8797 103 -54.3313 104 -54.5379 105 -55.4769
106 -53.8058 107 -53.8667 108 -53.6674 109 -53.9948 110 -54.0623
111 -70.2722 112 -70.6261 113 -70.9197 114 -70.8817 115 -70.6981
116 -70.5740 117 -70.6064 118 -70.7071 119 -71.1976 120 -70.8097
121 -77.2620 122 -75.8444 123 -75.8144 124 -75.9490 125 -76.0061
126 -76.8712 127 -76.1082 128 -76.1966 129 -76.1534 130 -76.1621
131 -77.3085 132 -76.0968 133 -75.9472 134 -75.5407 135 -75.7617
136 -77.1925 137 -75.8622 138 -76.0243 139 -76.0196 140 -75.8924
141 -77.1433 142 -76.7017 143 -76.4537 144 -76.0734 145 -75.9953
146 -37.9637 147 -38.1165 148 -37.6285 149 -37.6376 150 -37.7588
151 -37.7703 152 -37.4792 153 -37.5182 154 -37.7554 155 -37.6562
156 -38.4128 157 -38.2242 158 -37.2942 159 -37.4215 160 -36.9659
161 -37.2889 162 -37.3439 163 -37.4317 164 -37.5864 165 -37.4523
166 -38.2947 167 -38.1318 168 -37.2546 169 -37.7267 170 -37.4186
171 -37.4447 172 -37.6348 173 -37.7328 174 -38.0386 175 -37.8716
176 -38.1825 177 -38.2730 178 -37.2808 179 -37.6913 180 -37.3819
181 -37.2112 182 -37.8837 183 -38.1201 184 -38.1901 185 -37.7471
186 -38.3365 187 -38.3732 188 -37.7150 189 -37.7581 190 -37.6106
191 -37.8266 192 -36.9006 193 -37.0545 194 -37.3465 195 -37.5887
196 -39.8448 197 -36.8239
E-fermi : -0.4057 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9916 2.00000
2 -22.6552 2.00000
3 -22.6515 2.00000
4 -22.6305 2.00000
5 -22.6143 2.00000
6 -22.5786 2.00000
7 -22.5605 2.00000
8 -22.5386 2.00000
9 -22.4704 2.00000
10 -22.4456 2.00000
11 -22.4009 2.00000
12 -22.3974 2.00000
13 -22.3537 2.00000
14 -22.2875 2.00000
15 -22.2222 2.00000
16 -22.1085 2.00000
17 -22.0910 2.00000
18 -21.9838 2.00000
19 -21.9330 2.00000
20 -21.8957 2.00000
21 -21.8864 2.00000
22 -21.8654 2.00000
23 -21.7993 2.00000
24 -21.7372 2.00000
25 -21.4970 2.00000
26 -20.2727 2.00000
27 -19.9563 2.00000
28 -19.8880 2.00000
29 -19.8768 2.00000
30 -19.7731 2.00000
31 -19.7324 2.00000
32 -19.7322 2.00000
33 -19.6941 2.00000
34 -19.6510 2.00000
35 -19.3806 2.00000
36 -18.1626 2.00000
37 -18.1041 2.00000
38 -17.9761 2.00000
39 -17.9327 2.00000
40 -17.7526 2.00000
41 -17.2819 2.00000
42 -17.1331 2.00000
43 -17.1165 2.00000
44 -16.9776 2.00000
45 -16.9053 2.00000
46 -16.8468 2.00000
47 -16.7659 2.00000
48 -16.6899 2.00000
49 -16.5926 2.00000
50 -16.4077 2.00000
51 -16.0217 2.00000
52 -15.9567 2.00000
53 -15.8616 2.00000
54 -15.7553 2.00000
55 -15.6234 2.00000
56 -15.3626 2.00000
57 -15.2722 2.00000
58 -15.2536 2.00000
59 -15.0697 2.00000
60 -15.0095 2.00000
61 -14.9901 2.00000
62 -14.7833 2.00000
63 -14.7531 2.00000
64 -14.7244 2.00000
65 -14.4239 2.00000
66 -14.3400 2.00000
67 -14.2914 2.00000
68 -14.2196 2.00000
69 -14.1986 2.00000
70 -14.1769 2.00000
71 -14.0879 2.00000
72 -14.0315 2.00000
73 -13.9909 2.00000
74 -13.9709 2.00000
75 -13.9281 2.00000
76 -13.8705 2.00000
77 -13.7157 2.00000
78 -13.6505 2.00000
79 -13.4937 2.00000
80 -13.3895 2.00000
81 -13.0443 2.00000
82 -12.9230 2.00000
83 -12.8837 2.00000
84 -12.7877 2.00000
85 -12.6642 2.00000
86 -12.5652 2.00000
87 -12.5486 2.00000
88 -12.5089 2.00000
89 -12.4499 2.00000
90 -12.2890 2.00000
91 -12.1730 2.00000
92 -12.0028 2.00000
93 -11.9709 2.00000
94 -11.7416 2.00000
95 -11.7007 2.00000
96 -11.6218 2.00000
97 -11.4647 2.00000
98 -11.4510 2.00000
99 -11.3249 2.00000
100 -11.2114 2.00000
101 -11.1682 2.00000
102 -11.0729 2.00000
103 -11.0444 2.00000
104 -10.9943 2.00000
105 -10.9751 2.00000
106 -10.8987 2.00000
107 -10.8359 2.00000
108 -10.6919 2.00000
109 -10.6523 2.00000
110 -10.5721 2.00000
111 -10.5502 2.00000
112 -10.5331 2.00000
113 -10.4226 2.00000
114 -10.3789 2.00000
115 -10.3368 2.00000
116 -10.2697 2.00000
117 -10.2678 2.00000
118 -10.2049 2.00000
119 -10.1872 2.00000
120 -10.1054 2.00000
121 -10.0566 2.00000
122 -10.0062 2.00000
123 -9.9204 2.00000
124 -9.8022 2.00000
125 -9.7123 2.00000
126 -9.5736 2.00000
127 -9.4736 2.00000
128 -9.4189 2.00000
129 -9.3295 2.00000
130 -9.2191 2.00000
131 -9.1738 2.00000
132 -9.1163 2.00000
133 -9.0962 2.00000
134 -9.0437 2.00000
135 -8.9524 2.00000
136 -8.8613 2.00000
137 -8.8179 2.00000
138 -8.8019 2.00000
139 -8.7884 2.00000
140 -8.7084 2.00000
141 -8.6976 2.00000
142 -8.4675 2.00000
143 -8.4036 2.00000
144 -8.3522 2.00000
145 -8.2854 2.00000
146 -8.1412 2.00000
147 -8.1059 2.00000
148 -8.0808 2.00000
149 -8.0101 2.00000
150 -7.9024 2.00000
151 -7.8626 2.00000
152 -7.8446 2.00000
153 -7.7971 2.00000
154 -7.7829 2.00000
155 -7.7089 2.00000
156 -7.6694 2.00000
157 -7.6252 2.00000
158 -7.5747 2.00000
159 -7.5285 2.00000
160 -7.4236 2.00000
161 -7.3917 2.00000
162 -7.3440 2.00000
163 -7.2975 2.00000
164 -7.2153 2.00000
165 -7.1965 2.00000
166 -7.1601 2.00000
167 -7.1418 2.00000
168 -7.1224 2.00000
169 -7.1162 2.00000
170 -7.0991 2.00000
171 -7.0571 2.00000
172 -7.0341 2.00000
173 -7.0227 2.00000
174 -7.0032 2.00000
175 -6.9637 2.00000
176 -6.9361 2.00000
177 -6.9127 2.00000
178 -6.8895 2.00000
179 -6.8548 2.00000
180 -6.8219 2.00000
181 -6.8140 2.00000
182 -6.7968 2.00000
183 -6.7489 2.00000
184 -6.7408 2.00000
185 -6.6902 2.00000
186 -6.6863 2.00000
187 -6.6629 2.00000
188 -6.6375 2.00000
189 -6.5894 2.00000
190 -6.5721 2.00000
191 -6.5242 2.00000
192 -6.4788 2.00000
193 -6.4606 2.00000
194 -6.4408 2.00000
195 -6.3995 2.00000
196 -6.3821 2.00000
197 -6.3784 2.00000
198 -6.3565 2.00000
199 -6.3374 2.00000
200 -6.2960 2.00000
201 -6.2697 2.00000
202 -6.2261 2.00000
203 -6.1964 2.00000
204 -6.1813 2.00000
205 -6.1459 2.00000
206 -6.1287 2.00000
207 -6.1048 2.00000
208 -6.0978 2.00000
209 -6.0518 2.00000
210 -6.0249 2.00000
211 -6.0051 2.00000
212 -5.9941 2.00000
213 -5.9513 2.00000
214 -5.9446 2.00000
215 -5.9198 2.00000
216 -5.9064 2.00000
217 -5.8907 2.00000
218 -5.8691 2.00000
219 -5.8519 2.00000
220 -5.8296 2.00000
221 -5.7972 2.00000
222 -5.7695 2.00000
223 -5.7547 2.00000
224 -5.7126 2.00000
225 -5.6920 2.00000
226 -5.6823 2.00000
227 -5.6383 2.00000
228 -5.6171 2.00000
229 -5.5779 2.00000
230 -5.5530 2.00000
231 -5.5319 2.00000
232 -5.5204 2.00000
233 -5.5164 2.00000
234 -5.4616 2.00000
235 -5.4478 2.00000
236 -5.4012 2.00000
237 -5.3786 2.00000
238 -5.3575 2.00000
239 -5.3273 2.00000
240 -5.3081 2.00000
241 -5.2860 2.00000
242 -5.2561 2.00000
243 -5.2412 2.00000
244 -5.2078 2.00000
245 -5.1915 2.00000
246 -5.1791 2.00000
247 -5.1203 2.00000
248 -5.1025 2.00000
249 -5.0925 2.00000
250 -5.0792 2.00000
251 -5.0563 2.00000
252 -5.0120 2.00000
253 -4.9795 2.00000
254 -4.9642 2.00000
255 -4.9401 2.00000
256 -4.9211 2.00000
257 -4.8533 2.00000
258 -4.8420 2.00000
259 -4.8167 2.00000
260 -4.7841 2.00000
261 -4.7691 2.00000
262 -4.7396 2.00000
263 -4.6936 2.00000
264 -4.6409 2.00000
265 -4.6290 2.00000
266 -4.5605 2.00000
267 -4.4913 2.00000
268 -4.4001 2.00000
269 -4.3446 2.00000
270 -4.3151 2.00000
271 -4.2937 2.00000
272 -4.1466 2.00000
273 -4.1432 2.00000
274 -4.1110 2.00000
275 -4.0815 2.00000
276 -3.9917 2.00000
277 -3.9909 2.00000
278 -3.8677 2.00000
279 -3.8150 2.00000
280 -3.7131 2.00000
281 -3.6063 2.00000
282 -3.5642 2.00000
283 -3.4529 2.00000
284 -3.4457 2.00000
285 -3.4248 2.00000
286 -3.4104 2.00000
287 -3.2733 2.00000
288 -3.1375 2.00000
289 -3.0634 2.00000
290 -2.9877 2.00000
291 -2.9348 2.00000
292 -2.9093 2.00000
293 -2.8730 2.00000
294 -2.8695 2.00000
295 -2.8497 2.00000
296 -2.8140 2.00000
297 -2.7841 2.00000
298 -2.7555 2.00000
299 -2.7441 2.00000
300 -2.6820 2.00000
301 -2.6380 2.00000
302 -2.6309 2.00000
303 -2.6034 2.00000
304 -2.5632 2.00000
305 -2.5166 2.00000
306 -2.4967 2.00000
307 -2.4767 2.00000
308 -2.3926 2.00000
309 -2.3798 2.00000
310 -2.3747 2.00000
311 -2.3576 2.00000
312 -2.3226 2.00000
313 -2.3037 2.00000
314 -2.2936 2.00000
315 -2.2362 2.00000
316 -2.2216 2.00000
317 -2.1893 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
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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 -18.574
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.452 -0.034 -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 -3785.66930 167.09701 -2983.19505 -183.25767 2254.83684 1128.80788
Hartree 6035.48548 9704.11474 6518.04781 -308.32005 1151.22444 216.31955
E(xc) -2772.39024 -2774.00358 -2771.96574 0.99555 5.77896 4.89441
Local -10882.76425-18590.64877-12223.89203 518.38856 -3335.30232 -1265.53778
n-local -1259.64410 -1258.39530 -1257.60295 -8.21633 0.13559 -5.17946
augment 137.11239 139.36637 140.84240 -0.35902 2.29128 0.24576
Kinetic 11611.22871 11698.68445 11662.13741 -16.87771 -80.65810 -75.34692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8269229 -17.9706984 -19.8137721 2.3533406 -1.6933004 4.2034295
in kB -13.5829888 -11.7202046 -12.9222280 1.5348114 -1.1043437 2.7414100
external PRESSURE = -12.7418071 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.977E+01 0.368E+01 0.596E+02 -.933E-12 -.256E-12 0.544E-12 -.982E+01 -.370E+01 -.596E+02 0.202E-01 0.102E-01 0.731E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61337 6.01759 11.87239 -0.004424 -0.014173 0.002128
0.30505 6.72090 12.47312 -0.000983 0.000921 0.000497
0.38847 7.99568 11.89407 0.002426 -0.008321 0.006898
12.77815 8.10766 10.86431 -0.009092 0.005122 -0.010047
1.30939 8.94235 12.32841 0.003481 -0.006925 0.002751
2.12101 8.53046 13.37925 -0.002838 -0.003089 0.001487
2.04805 7.24840 0.47235 0.001215 0.004350 -0.000348
1.14536 6.29114 0.02427 -0.002467 0.008758 -0.000691
2.89517 7.22302 1.69229 0.004319 -0.003774 0.012894
3.01232 9.36428 0.75007 0.001495 0.004627 0.001789
3.65694 9.12515 3.11903 0.004260 0.004172 0.005944
4.59356 10.14850 3.25335 -0.002698 0.001516 0.012259
4.68291 10.86661 4.44768 -0.000645 0.004146 0.004699
3.82971 10.54083 5.50044 0.001432 -0.000859 -0.010572
2.89979 9.50039 5.37453 0.007011 0.007993 0.000431
2.81368 8.79300 4.18890 -0.001604 0.008237 0.005466
4.47329 12.34915 7.01894 -0.000592 -0.007703 -0.006398
5.86151 12.45162 7.05739 0.003705 -0.000303 0.002636
6.44066 0.04203 7.63617 -0.014592 0.003992 0.003953
5.62680 1.04841 8.15964 0.008210 0.004720 0.002413
4.23435 0.95326 8.07776 0.010562 0.000532 -0.000403
3.66295 13.37014 7.50332 0.001794 0.000011 -0.000667
7.17990 2.07776 9.85539 -0.000088 0.014362 0.007945
7.30010 3.45103 10.41994 -0.002836 0.002844 0.002249
6.34280 4.26355 9.80434 0.002175 0.003646 0.001553
5.65493 3.46158 8.77003 0.001912 0.011167 -0.001118
6.14229 5.59774 10.14679 -0.001920 -0.008022 -0.002740
7.01702 6.08552 11.10956 0.005188 -0.003313 0.000689
7.99404 5.28057 11.70104 0.000045 0.001650 0.007073
8.16033 3.93298 11.40056 -0.001407 0.005715 0.006349
8.84723 6.13771 12.55227 0.003138 0.001002 -0.000014
7.21218 7.48144 11.58587 0.004116 0.002819 -0.005907
9.26691 8.59921 12.53978 -0.004504 -0.004068 -0.003687
10.26552 8.54430 0.04834 -0.005430 -0.001655 -0.003795
11.25135 9.52154 0.08481 0.000606 0.001538 -0.004463
11.22187 10.57660 12.64700 0.010122 0.005315 0.000823
10.19045 10.67716 11.71354 0.005418 -0.000928 -0.006119
9.21477 9.68706 11.65256 0.010380 -0.004975 -0.000523
12.57693 12.02403 0.42476 0.002510 0.001300 0.003988
0.44631 12.15562 0.79909 0.003319 -0.000176 0.000781
0.76672 12.55858 2.10148 -0.002812 -0.002899 -0.004357
13.20734 12.86225 2.99301 0.001774 -0.002029 0.004736
11.87302 12.83874 2.56399 -0.002192 0.002765 -0.003879
11.55271 12.40632 1.29336 -0.000134 -0.001175 -0.004157
12.55564 12.38236 5.28794 -0.000995 0.002695 0.001463
12.60841 13.09972 6.56732 0.000681 0.000109 0.003174
0.18993 0.48375 6.50005 -0.001298 -0.005437 -0.000145
0.67421 0.53212 5.07610 0.007094 0.004693 -0.001975
0.60803 1.17748 7.63293 0.008698 0.000842 -0.006330
13.31082 0.97255 8.78268 -0.002915 0.000191 0.003053
12.15002 0.20411 8.76171 -0.006187 0.003234 -0.000623
11.78613 12.95739 7.67357 0.003082 0.006024 0.002147
11.45898 0.30620 10.05985 0.005178 0.010338 -0.001520
0.04456 1.49921 10.19578 -0.012603 0.016713 -0.003732
11.92289 1.48155 12.21506 0.001478 0.001284 -0.009456
10.57262 1.49490 12.61198 -0.005930 0.001775 0.000962
10.20542 1.94297 0.40939 -0.003961 0.001342 0.000633
11.17542 2.41060 1.29770 -0.006483 -0.000328 -0.005014
12.52165 2.37507 0.92499 -0.006418 -0.000021 0.002847
12.89674 1.90296 13.14032 -0.006677 -0.000860 0.000478
9.77802 3.40823 3.05857 -0.001023 -0.001739 -0.002733
8.82943 4.05656 2.26001 0.003429 0.000625 -0.001355
7.76616 4.74154 2.85582 -0.001454 0.001437 0.000369
7.63889 4.78287 4.24289 -0.009283 0.006267 0.003397
8.58261 4.11720 5.03867 -0.004693 0.004720 -0.006909
9.64022 3.43009 4.45518 0.002640 -0.000108 -0.002552
5.40502 5.41173 5.41276 -0.003538 -0.002292 0.000613
5.13029 6.55517 6.35929 -0.001277 -0.001095 0.000445
6.23983 7.40945 6.34682 -0.004925 -0.002756 -0.000005
7.18386 6.91666 5.32050 0.009739 0.001579 -0.006991
6.38536 8.49421 7.20903 -0.010068 -0.002760 0.002889
5.31527 8.70668 8.06704 -0.012436 0.005471 0.002615
4.16155 7.92105 8.03032 0.001020 -0.002307 -0.002179
4.03735 6.81228 7.18858 -0.002581 0.005817 0.002826
3.15842 8.54981 8.93753 -0.009063 -0.003547 0.001930
5.11531 9.81158 9.03700 0.005583 -0.008062 -0.014572
3.05217 10.84560 10.00560 -0.000421 0.004577 0.000622
1.68792 11.00321 9.73643 -0.001155 0.001764 0.001838
1.02245 12.17641 10.08548 0.003219 0.002842 0.003807
1.72837 13.25696 10.62396 -0.012882 -0.000736 -0.004763
3.05822 13.05536 11.01048 -0.010442 0.004064 -0.000613
3.71261 11.85554 10.72764 -0.007002 0.006519 -0.000144
1.49519 3.64946 10.04048 0.004818 -0.000009 -0.007651
0.09309 3.07662 10.19638 0.001750 -0.021291 -0.008776
12.56650 3.60928 9.21064 -0.001479 0.000614 -0.004611
12.96233 4.33143 8.13602 -0.003803 0.000252 -0.004943
0.90073 4.55252 7.85583 0.007567 -0.000340 -0.006129
1.85828 4.19946 8.74339 0.005888 -0.005118 -0.016660
11.07967 5.90907 7.93351 0.001493 -0.002092 0.000232
10.87233 7.03823 7.01989 0.002937 -0.009087 0.000275
11.51525 6.75317 5.80608 -0.007769 0.005552 -0.000522
12.29949 5.50473 5.98965 -0.004897 0.000949 0.010177
11.38803 7.58102 4.69258 -0.001003 0.003829 -0.004489
10.63129 8.72896 4.90877 0.001875 -0.006760 0.004591
10.10885 9.05991 6.16115 0.002233 -0.004241 -0.004982
10.18761 8.22095 7.26107 0.007120 -0.002378 -0.003582
9.33188 10.30931 6.03723 -0.003430 -0.007852 0.016761
10.09958 9.71543 3.93084 0.004220 -0.006492 0.001021
8.61641 11.74590 4.15506 0.002308 0.003687 0.000178
7.82271 11.63689 3.00848 0.007678 0.001438 0.013042
7.03415 12.71153 2.59452 0.009284 0.005826 0.014272
7.04286 0.36132 3.34086 -0.004265 0.003647 -0.002953
7.88219 0.48396 4.45411 0.000379 -0.001662 0.000173
8.66888 12.95748 4.85742 -0.003033 -0.005379 -0.010020
5.59371 1.72609 1.94819 0.003839 0.000231 0.003481
4.40982 2.46087 2.06059 0.004566 0.004447 0.001382
3.76383 2.87777 0.89941 0.002592 0.000968 -0.000101
4.27971 2.55605 13.11063 -0.005977 -0.006054 0.012130
5.45942 1.81695 13.02257 -0.004028 -0.000541 0.002966
6.13579 1.40821 0.70086 0.000388 0.000439 -0.002825
12.06841 6.90961 10.95883 0.007985 -0.002559 0.002156
3.39187 8.54338 1.84831 -0.009886 -0.009491 -0.018896
6.18415 2.16029 8.84742 0.001289 0.004971 -0.000778
8.41116 7.47522 12.34364 0.010822 0.002407 -0.011889
13.38786 13.07844 4.39140 -0.002192 0.000272 0.001396
12.28087 1.06043 10.89898 0.003396 0.000455 0.002086
6.71659 5.66314 4.90305 -0.002735 -0.001708 0.005127
3.75695 9.72072 9.47093 0.003863 -0.006480 -0.005444
12.04441 5.07148 7.33644 0.001913 0.003958 0.002431
9.30773 10.62451 4.67497 -0.000129 0.003897 -0.004415
3.79378 11.17355 6.71846 0.005694 0.006703 0.001915
12.19520 4.89195 12.11346 0.008531 0.009886 0.005801
12.53109 9.01375 10.08085 0.000002 -0.006802 -0.000395
3.09545 6.29381 2.45968 0.000262 0.015517 0.008829
3.31899 10.53718 0.60526 -0.000038 -0.004220 0.003998
12.25045 11.52267 12.64211 -0.003227 -0.003080 0.001206
7.76349 1.06419 10.19898 -0.000179 0.002474 0.010090
4.80161 3.83626 7.97724 0.002327 -0.002247 -0.004769
9.76400 5.77758 13.27327 0.000053 0.010209 0.003032
6.50376 8.45246 11.36499 -0.000308 -0.011116 -0.007716
10.92445 2.79037 2.60919 0.001193 0.001504 -0.005022
11.94686 11.34811 5.04847 -0.000445 0.001961 -0.001461
1.50590 1.26570 4.57358 -0.004938 -0.005193 0.000234
10.35552 13.37052 10.31607 -0.003763 0.003474 0.003143
2.26509 3.71053 11.00564 0.003228 -0.006637 0.000186
1.23220 1.01202 10.82832 0.008457 -0.026012 -0.001364
4.70416 4.46399 5.12447 0.005011 0.009635 0.001529
8.18008 7.47405 4.88049 0.000521 -0.002332 0.001468
2.02051 8.14799 9.15159 -0.007600 0.007287 0.003281
5.92745 10.65301 9.37425 -0.008311 -0.002702 -0.003685
6.22013 1.43780 3.14844 0.009518 -0.007996 -0.009629
10.52813 5.70104 9.01306 -0.002790 0.000557 -0.002544
13.04596 4.93958 5.21008 -0.007045 0.003699 -0.007043
8.77535 10.92727 6.94177 0.007457 -0.010626 0.001706
10.24422 9.73774 2.72349 0.000406 -0.004625 -0.002543
1.35004 9.94906 11.91776 -0.000408 -0.004269 -0.000535
1.05235 5.30463 0.47917 0.003423 0.001545 0.007427
5.22928 10.41240 2.41053 -0.006991 0.000605 0.008449
5.39522 11.68473 4.53795 -0.000716 0.000014 0.000242
2.22510 9.28685 6.20418 -0.001931 0.002941 -0.005048
2.07322 8.00056 4.08046 -0.001156 0.009518 -0.001135
6.50605 11.64620 6.71248 0.004707 0.000359 0.003761
7.52387 0.10019 7.73134 -0.005434 -0.006780 -0.003648
3.60979 1.73496 8.50408 -0.004833 -0.007397 -0.003434
2.58547 13.22617 7.49161 0.003414 0.004084 0.001656
5.38179 6.21503 9.67098 0.005335 0.001552 -0.005766
8.93554 3.32482 11.86667 0.004490 0.003506 0.007318
10.28806 7.73146 0.76647 0.000687 0.012550 0.002936
12.02354 9.47859 0.85132 0.000526 0.002161 0.001771
10.14791 11.52753 11.03557 0.004751 -0.006141 -0.006553
8.41691 9.77274 10.91540 0.011389 -0.002278 0.006416
1.24290 11.89213 0.10337 0.001751 -0.000177 -0.000188
1.80953 12.59346 2.41926 -0.007701 -0.006264 -0.001725
11.07666 13.13559 3.24631 0.003821 -0.003713 -0.005962
10.51315 12.33743 0.97642 -0.002598 0.002099 -0.001116
1.47202 1.84017 7.60126 -0.006594 -0.002907 -0.001391
10.92623 12.28602 7.70635 -0.002735 -0.000848 0.002084
9.80665 1.12108 11.93472 -0.001005 0.000732 0.002544
9.15696 1.90432 0.70395 -0.001153 0.002048 -0.004996
13.27943 2.69425 1.64259 -0.001220 -0.000861 -0.004583
0.48485 1.86461 12.88738 -0.005206 -0.002319 -0.001711
8.95730 4.09408 1.18150 -0.003502 0.001219 -0.005095
7.05022 5.28048 2.23343 -0.002057 -0.003357 -0.002148
8.49555 4.16363 6.12686 0.000000 -0.002179 -0.007543
10.38995 2.92436 5.06556 0.001289 -0.001638 0.000304
7.25888 9.14572 7.21539 0.000389 -0.000268 -0.003134
3.14234 6.19409 7.17493 -0.004048 -0.000870 -0.001623
1.11055 10.20152 9.28266 -0.005937 0.004329 -0.001443
13.42398 12.20238 9.92420 -0.000412 -0.004538 -0.000476
3.58923 0.31888 11.52493 0.006436 -0.004614 -0.001807
4.75273 11.73430 11.01851 -0.008779 0.004847 0.000394
13.23396 3.38010 11.20556 0.003124 -0.005868 0.008129
11.50937 3.44486 9.41568 0.002345 -0.003945 0.008311
1.17331 5.03454 6.91640 -0.003372 -0.004476 0.002681
2.91151 4.41007 8.56120 -0.003378 -0.000832 -0.004231
11.81772 7.33175 3.72176 0.002899 -0.002443 0.001399
9.73577 8.46528 8.22261 0.000545 -0.003693 0.010383
7.79844 10.69746 2.45646 -0.006561 0.006039 -0.000561
6.37944 12.59912 1.73134 0.006632 -0.001159 0.006807
7.87216 1.42219 5.00555 0.004703 -0.003148 0.001132
9.29877 13.04906 5.74024 -0.005607 0.001664 -0.004642
4.02912 2.71086 3.05203 0.004546 0.002367 0.000398
2.84916 3.46746 0.98272 0.006739 -0.004699 0.003587
5.87227 1.54032 12.05193 -0.008761 -0.003675 0.007581
7.06967 0.85393 0.61716 -0.000825 -0.001311 0.000037
11.28526 6.65397 10.34782 0.015396 0.002974 0.009885
3.75687 2.88364 12.21395 -0.001501 0.000180 0.003366
-----------------------------------------------------------------------------------
total drift: -0.036121 -0.010989 0.026847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6365241977 eV
energy without entropy= -1428.6856479090 energy(sigma->0) = -1428.65289877
d Force = 0.3935391E-03[ 0.231E-03, 0.556E-03] d Energy = 0.3969168E-03-0.338E-05
d Force =-0.7197195E+00[-0.720E+00,-0.719E+00] d Ewald =-0.7197189E+00-0.599E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000397 1 .order -0.000394 -0.000556 -0.000231
(g-gl).g = 0.131E-02 g.g = 0.162E-02 gl.gl = 0.229E-02
g(Force) = 0.162E-02 g(Stress)= 0.000E+00 ortho = 0.324E-03
gamma = 0.57218
trial = 0.30779
opt step = 0.52592 (harmonic = 0.52592) maximal distance =0.00136046
next E = -1428.636603 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1302223E-04 (-0.3971316E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5022322 magnetization
free energy = -0.142863654714E+04 energy without entropy= -0.142868567156E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.6290579E-04 (-0.8501619E-04)
number of electron 692.0000087 magnetization
augmentation part 29.5021903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0429
1.0429
free energy = -0.142863661005E+04 energy without entropy= -0.142868575060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.4919013E-05 (-0.2808014E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5021903 magnetization
free energy = -0.142863660513E+04 energy without entropy= -0.142868574850E+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 -55.2442 3 -55.2614 4 -57.1708 5 -55.1081
6 -55.3113 7 -55.3272 8 -55.2115 9 -57.2477 10 -57.2691
11 -55.3595 12 -54.4436 13 -54.3236 14 -55.8748 15 -54.3761
16 -54.4946 17 -55.6883 18 -54.2665 19 -54.3688 20 -55.4130
21 -54.4206 22 -54.2600 23 -57.4371 24 -55.5442 25 -55.5394
26 -57.4757 27 -55.4426 28 -55.5498 29 -55.5158 30 -55.3640
31 -57.4138 32 -57.4593 33 -55.3345 34 -54.1371 35 -54.0883
36 -55.4456 37 -53.8959 38 -54.1581 39 -55.5889 40 -54.1557
41 -54.3231 42 -55.2706 43 -54.2834 44 -54.1426 45 -57.3190
46 -55.3470 47 -55.4276 48 -57.3117 49 -55.2959 50 -55.4960
51 -55.2706 52 -55.2162 53 -56.9590 54 -57.5076 55 -55.3883
56 -54.2201 57 -54.3078 58 -55.7175 59 -54.1946 60 -54.2913
61 -55.9960 62 -54.4024 63 -54.5754 64 -55.4203 65 -54.6809
66 -54.5231 67 -57.2328 68 -55.4083 69 -55.4058 70 -57.2923
71 -55.2465 72 -55.3499 73 -55.3970 74 -55.3277 75 -57.3364
76 -57.1871 77 -55.3279 78 -54.1905 79 -54.2428 80 -55.7672
81 -54.1543 82 -54.2040 83 -56.4600 84 -55.0488 85 -55.0452
86 -56.0578 87 -55.1913 88 -54.6293 89 -57.8834 90 -55.6150
91 -55.6207 92 -57.7317 93 -55.4257 94 -55.4541 95 -55.4372
96 -55.4153 97 -57.3615 98 -57.3070 99 -55.4636 100 -54.5608
101 -54.4492 102 -55.8798 103 -54.3320 104 -54.5383 105 -55.4764
106 -53.8050 107 -53.8664 108 -53.6670 109 -53.9946 110 -54.0615
111 -70.2740 112 -70.6253 113 -70.9195 114 -70.8832 115 -70.6978
116 -70.5735 117 -70.6075 118 -70.7088 119 -71.1980 120 -70.8110
121 -77.2619 122 -75.8432 123 -75.8134 124 -75.9470 125 -76.0056
126 -76.8717 127 -76.1091 128 -76.1966 129 -76.1531 130 -76.1614
131 -77.3094 132 -76.0968 133 -75.9461 134 -75.5423 135 -75.7620
136 -77.1933 137 -75.8607 138 -76.0233 139 -76.0192 140 -75.8928
141 -77.1435 142 -76.7012 143 -76.4546 144 -76.0726 145 -75.9953
146 -37.9649 147 -38.1176 148 -37.6283 149 -37.6381 150 -37.7606
151 -37.7691 152 -37.4785 153 -37.5186 154 -37.7565 155 -37.6560
156 -38.4133 157 -38.2251 158 -37.2931 159 -37.4218 160 -36.9659
161 -37.2881 162 -37.3438 163 -37.4315 164 -37.5868 165 -37.4520
166 -38.2949 167 -38.1324 168 -37.2545 169 -37.7260 170 -37.4183
171 -37.4444 172 -37.6347 173 -37.7324 174 -38.0390 175 -37.8711
176 -38.1828 177 -38.2715 178 -37.2794 179 -37.6929 180 -37.3823
181 -37.2120 182 -37.8824 183 -38.1207 184 -38.1876 185 -37.7471
186 -38.3370 187 -38.3744 188 -37.7147 189 -37.7592 190 -37.6095
191 -37.8291 192 -36.9009 193 -37.0525 194 -37.3456 195 -37.5896
196 -39.8458 197 -36.8260
E-fermi : -0.4057 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9921 2.00000
2 -22.6568 2.00000
3 -22.6523 2.00000
4 -22.6313 2.00000
5 -22.6155 2.00000
6 -22.5782 2.00000
7 -22.5614 2.00000
8 -22.5380 2.00000
9 -22.4715 2.00000
10 -22.4447 2.00000
11 -22.3987 2.00000
12 -22.3951 2.00000
13 -22.3541 2.00000
14 -22.2884 2.00000
15 -22.2194 2.00000
16 -22.1099 2.00000
17 -22.0896 2.00000
18 -21.9824 2.00000
19 -21.9310 2.00000
20 -21.8925 2.00000
21 -21.8863 2.00000
22 -21.8618 2.00000
23 -21.8020 2.00000
24 -21.7328 2.00000
25 -21.4988 2.00000
26 -20.2736 2.00000
27 -19.9568 2.00000
28 -19.8891 2.00000
29 -19.8774 2.00000
30 -19.7727 2.00000
31 -19.7324 2.00000
32 -19.7305 2.00000
33 -19.6945 2.00000
34 -19.6524 2.00000
35 -19.3811 2.00000
36 -18.1624 2.00000
37 -18.1042 2.00000
38 -17.9764 2.00000
39 -17.9326 2.00000
40 -17.7537 2.00000
41 -17.2815 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 -3785.78909 167.19416 -2982.66191 -182.84973 2254.92344 1129.33176
Hartree 6035.47841 9704.47099 6518.21147 -307.88546 1151.04634 216.53298
E(xc) -2772.38581 -2773.99914 -2771.95892 0.99553 5.77986 4.89568
Local -10882.66272-18591.19699-12224.51422 517.51140 -3335.12717 -1266.22527
n-local -1259.63893 -1258.37876 -1257.60246 -8.21277 0.12696 -5.18449
augment 137.11311 139.36749 140.83954 -0.35838 2.28972 0.24468
Kinetic 11611.22265 11698.68532 11662.06931 -16.86953 -80.68600 -75.37276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.8480060 -18.0425521 -19.8028127 2.3310570 -1.6468501 4.2225704
in kB -13.5967390 -11.7670664 -12.9150804 1.5202784 -1.0740495 2.7538934
external PRESSURE = -12.7596286 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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0.289E+02 -.353E+02 -.112E+02 -.322E+02 0.395E+02 0.135E+02 0.335E+01 -.422E+01 -.226E+01 -.343E-03 -.358E-03 0.402E-04
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0.401E+02 -.230E+02 0.282E+01 -.443E+02 0.263E+02 -.540E+01 0.414E+01 -.334E+01 0.257E+01 -.429E-03 0.637E-04 0.589E-03
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0.323E+02 -.255E+02 0.332E+02 -.325E+02 0.302E+02 -.369E+02 0.267E+00 -.470E+01 0.370E+01 -.549E-03 0.393E-03 0.397E-03
0.403E+02 -.272E+02 0.348E+02 -.447E+02 0.278E+02 -.388E+02 0.436E+01 -.566E+00 0.395E+01 -.525E-03 0.140E-03 0.696E-03
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0.454E+02 -.289E+02 -.232E+02 -.497E+02 0.305E+02 0.268E+02 0.431E+01 -.158E+01 -.357E+01 -.108E-03 0.286E-05 0.208E-03
0.751E+02 -.223E+01 0.976E+01 -.807E+02 0.185E+01 -.114E+02 0.559E+01 0.377E+00 0.167E+01 0.220E-04 -.180E-03 0.816E-04
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0.481E+02 0.329E+02 -.629E+01 -.528E+02 -.366E+02 0.653E+01 0.467E+01 0.364E+01 -.234E+00 0.557E-04 0.155E-03 0.290E-03
0.652E+02 0.178E+02 0.126E+02 -.694E+02 -.200E+02 -.164E+02 0.417E+01 0.217E+01 0.375E+01 -.165E-03 -.294E-03 -.217E-03
0.652E+02 0.122E+02 -.875E+01 -.708E+02 -.124E+02 0.103E+02 0.557E+01 0.233E+00 -.155E+01 0.141E-03 -.199E-03 0.533E-03
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0.115E+02 -.727E+01 0.424E+02 -.108E+02 0.758E+01 -.483E+02 -.744E+00 -.301E+00 0.588E+01 0.371E-03 -.231E-03 0.277E-03
0.483E+02 -.340E+02 0.473E+02 -.522E+02 0.368E+02 -.506E+02 0.383E+01 -.285E+01 0.330E+01 0.496E-03 -.127E-03 -.617E-04
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0.478E+02 0.297E+02 0.110E+02 -.537E+02 -.297E+02 -.118E+02 0.589E+01 0.166E-01 0.838E+00 0.248E-03 0.552E-05 0.178E-03
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0.241E+02 -.179E+02 -.568E+02 -.266E+02 0.193E+02 0.620E+02 0.241E+01 -.138E+01 -.522E+01 -.293E-03 0.119E-03 -.303E-05
0.229E+02 0.499E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.678E-01 0.504E+01 0.299E+01 0.450E-03 0.425E-03 -.281E-03
0.381E+02 0.213E+02 0.616E+02 -.416E+02 -.220E+02 -.662E+02 0.352E+01 0.613E+00 0.464E+01 0.224E-03 0.135E-03 -.128E-03
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0.378E+02 -.163E+02 -.446E+02 -.398E+02 0.177E+02 0.500E+02 0.205E+01 -.137E+01 -.535E+01 -.582E-03 -.151E-03 -.380E-03
0.441E+02 -.301E+02 -.179E+02 -.489E+02 0.332E+02 0.183E+02 0.480E+01 -.313E+01 -.462E+00 -.195E-03 -.429E-04 -.115E-02
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0.555E+02 0.292E+01 0.313E+02 -.610E+02 -.477E+01 -.356E+02 0.556E+01 0.186E+01 0.430E+01 0.203E-03 0.636E-03 0.433E-03
0.101E+02 -.186E+02 0.172E+02 -.130E+02 0.205E+02 -.221E+02 0.292E+01 -.184E+01 0.484E+01 -.187E-04 0.822E-04 -.491E-03
-----------------------------------------------------------------------------------------------
0.988E+01 0.366E+01 0.596E+02 -.620E-12 -.739E-12 0.128E-11 -.992E+01 -.369E+01 -.596E+02 0.137E-01 0.661E-02 0.489E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61371 6.01762 11.87261 -0.017649 -0.042207 0.005089
0.30525 6.72081 12.47325 0.001470 0.000072 0.004634
0.38863 7.99553 11.89413 0.005370 -0.006227 0.008560
12.77834 8.10739 10.86453 -0.015122 0.022258 -0.027461
1.30953 8.94230 12.32845 0.002342 -0.009189 0.003983
2.12102 8.53050 13.37949 -0.007231 -0.003164 -0.005970
2.04799 7.24846 0.47259 0.002881 0.003702 0.001979
1.14547 6.29111 0.02465 -0.005775 0.009172 -0.005587
2.89497 7.22320 1.69240 0.013946 -0.014144 0.034857
3.01213 9.36425 0.75005 0.011623 0.016584 0.013136
3.65690 9.12532 3.11914 0.008331 0.010919 0.012490
4.59366 10.14874 3.25345 -0.007539 -0.001697 0.013387
4.68323 10.86703 4.44761 -0.014502 -0.006608 0.012778
3.82985 10.54117 5.50056 0.002871 -0.007199 -0.024821
2.89965 9.50071 5.37481 0.021128 0.015434 -0.012917
2.81364 8.79343 4.18907 -0.002973 0.007741 0.006554
4.47351 12.34948 7.01902 -0.005371 -0.018753 -0.010660
5.86162 12.45169 7.05754 0.011135 -0.001700 0.001375
6.44074 0.04211 7.63635 -0.012191 0.003168 0.004556
5.62693 1.04847 8.15985 0.005917 0.007590 0.002881
4.23450 0.95344 8.07790 0.009637 -0.006753 -0.003837
3.66303 13.37027 7.50334 -0.001142 0.004782 0.001293
7.17984 2.07773 9.85565 -0.005270 0.027205 0.005303
7.30009 3.45106 10.42010 -0.001228 0.004178 0.004948
6.34287 4.26368 9.80433 0.004561 -0.004184 0.001496
5.65499 3.46169 8.77003 0.001930 0.011155 -0.001146
6.14242 5.59773 10.14660 0.001152 -0.000895 0.001477
7.01716 6.08553 11.10950 0.005537 -0.006932 -0.000903
7.99410 5.28041 11.70114 -0.000819 0.015659 0.009114
8.16044 3.93301 11.40078 -0.006979 -0.000082 0.000101
8.84736 6.13784 12.55229 0.006360 -0.006784 0.001597
7.21260 7.48142 11.58558 -0.003370 0.008062 -0.008418
9.26678 8.59922 12.53965 0.003812 0.002650 -0.005208
10.26543 8.54440 0.04818 -0.003725 -0.003149 0.001199
11.25140 9.52158 0.08486 -0.002889 0.000900 -0.007426
11.22199 10.57659 12.64695 0.010285 0.004218 0.001333
10.19082 10.67717 11.71333 0.000907 -0.004411 -0.008537
9.21511 9.68704 11.65220 0.007820 -0.006138 0.001050
12.57686 12.02396 0.42470 0.002759 0.002323 0.005169
0.44629 12.15551 0.79906 0.000621 -0.001310 -0.001879
0.76663 12.55845 2.10143 0.001467 -0.003808 -0.004988
13.20730 12.86211 2.99284 0.002085 0.000901 0.013597
11.87305 12.83880 2.56390 -0.005393 0.001446 -0.005156
11.55262 12.40634 1.29335 0.001077 -0.002904 -0.008793
12.55550 12.38238 5.28789 0.001073 0.002847 0.000875
12.60837 13.09963 6.56731 -0.000317 0.000668 0.002372
0.18988 0.48369 6.50000 -0.001751 -0.005566 0.001724
0.67417 0.53203 5.07621 0.016986 0.011787 -0.014568
0.60796 1.17742 7.63286 0.008980 0.001530 -0.006030
13.31064 0.97254 8.78261 0.001270 0.000825 -0.000073
12.14990 0.20417 8.76153 -0.010662 0.002410 0.005069
11.78600 12.95736 7.67351 0.005087 0.006458 -0.000470
11.45874 0.30622 10.05978 0.020402 0.015919 -0.006892
0.04451 1.49908 10.19565 -0.015920 0.021756 -0.001766
11.92285 1.48159 12.21497 0.002077 -0.000505 -0.011612
10.57264 1.49486 12.61181 -0.010221 0.003418 0.004186
10.20528 1.94298 0.40921 -0.003590 0.001914 0.001520
11.17522 2.41067 1.29764 -0.004517 -0.002284 -0.009707
12.52148 2.37503 0.92496 -0.006110 0.000192 0.002183
12.89660 1.90288 13.14029 -0.003807 0.000551 0.002067
9.77790 3.40826 3.05844 -0.003521 -0.000176 -0.003534
8.82925 4.05664 2.25988 0.003686 0.000906 0.000601
7.76598 4.74164 2.85582 -0.001820 -0.000031 -0.003322
7.63865 4.78285 4.24284 -0.008750 0.007963 0.006041
8.58248 4.11729 5.03858 -0.003034 0.002220 -0.007639
9.64011 3.43013 4.45504 0.003214 -0.000239 0.000065
5.40493 5.41191 5.41287 -0.013568 -0.020899 -0.008268
5.13018 6.55511 6.35912 -0.003834 0.008229 0.009306
6.23974 7.40956 6.34682 -0.007475 -0.010225 -0.004444
7.18374 6.91663 5.32053 0.024156 0.010348 -0.011780
6.38524 8.49419 7.20896 -0.014643 0.001496 0.008820
5.31502 8.70669 8.06703 -0.009329 0.002575 -0.001342
4.16128 7.92098 8.03038 0.006627 -0.000734 -0.004761
4.03722 6.81232 7.18853 -0.005010 -0.000108 -0.000051
3.15821 8.54978 8.93752 -0.017320 -0.009353 0.000358
5.11491 9.81160 9.03685 0.010634 -0.010214 -0.016783
3.05217 10.84549 10.00549 -0.007223 0.011802 0.003258
1.68788 11.00329 9.73636 -0.007561 -0.001209 -0.001008
1.02212 12.17646 10.08540 0.013370 -0.000827 0.003934
1.72812 13.25696 10.62384 -0.014256 0.001451 -0.004415
3.05793 13.05557 11.01034 -0.004078 -0.001279 -0.000119
3.71242 11.85568 10.72757 -0.008112 0.004281 -0.002379
1.49545 3.64933 10.04017 -0.003695 -0.004664 -0.012225
0.09313 3.07654 10.19627 0.004274 -0.018737 -0.008054
12.56651 3.60926 9.21063 0.002822 0.001170 -0.006087
12.96224 4.33135 8.13588 0.001087 -0.003552 0.001570
0.90067 4.55243 7.85571 0.012552 0.001837 -0.011632
1.85842 4.19917 8.74313 0.000771 -0.001564 -0.022968
11.07975 5.90883 7.93357 -0.002447 0.004947 0.000466
10.87228 7.03830 7.02006 0.010700 -0.020797 -0.002610
11.51524 6.75314 5.80615 -0.009958 0.006945 0.003952
12.29945 5.50465 5.98967 -0.010996 0.005084 0.014478
11.38806 7.58101 4.69265 -0.000379 0.002368 -0.003370
10.63139 8.72892 4.90878 -0.002387 -0.003972 0.012682
10.10891 9.05976 6.16135 0.001951 -0.000973 -0.011436
10.18768 8.22091 7.26137 0.007145 -0.000245 -0.009503
9.33186 10.30911 6.03723 -0.010694 0.000759 0.032687
10.09951 9.71545 3.93094 0.008760 -0.013482 0.003539
8.61654 11.74580 4.15518 0.001390 0.007484 0.001588
7.82277 11.63683 3.00869 0.005786 -0.000226 0.008933
7.03423 12.71146 2.59459 0.011177 0.005525 0.016223
7.04308 0.36123 3.34088 -0.008718 0.008904 -0.005797
7.88224 0.48391 4.45409 0.006443 0.000520 0.008967
8.66905 12.95745 4.85762 -0.012018 -0.006398 -0.021389
5.59411 1.72599 1.94828 -0.003338 0.005047 0.001221
4.41021 2.46087 2.06094 0.007056 0.003171 -0.005631
3.76412 2.87769 0.89981 -0.005950 0.005631 -0.000876
4.27956 2.55597 13.11085 0.002599 -0.010174 0.019825
5.45928 1.81678 13.02277 -0.003733 -0.001151 -0.001017
6.13593 1.40804 0.70091 -0.004787 0.002535 -0.004257
12.06868 6.90943 10.95888 0.007926 -0.007274 0.005477
3.39187 8.54354 1.84864 -0.017664 -0.014221 -0.033731
6.18416 2.16046 8.84768 0.000335 -0.001415 -0.004430
8.41130 7.47521 12.34355 0.009901 0.002999 -0.012625
13.38779 13.07839 4.39138 -0.001929 0.000946 -0.000429
12.28083 1.06047 10.89885 -0.000027 -0.000882 0.002961
6.71639 5.66322 4.90311 0.000836 -0.002906 0.002946
3.75673 9.72055 9.47076 0.001953 0.000267 -0.000093
12.04433 5.07127 7.33658 0.001118 0.007525 -0.006298
9.30775 10.62430 4.67496 -0.003846 0.008549 0.002591
3.79411 11.17356 6.71831 0.007957 0.018971 0.015011
12.19542 4.89163 12.11388 0.018041 0.035106 0.000693
12.53106 9.01360 10.08084 0.004893 -0.020789 0.013285
3.09531 6.29403 2.46024 -0.004512 0.027190 -0.004302
3.31904 10.53723 0.60542 -0.003673 -0.010896 0.002012
12.25042 11.52268 12.64201 -0.000500 -0.001025 0.002633
7.76325 1.06423 10.19918 0.005407 -0.007428 0.013751
4.80174 3.83625 7.97707 0.003692 -0.002019 -0.003444
9.76425 5.77769 13.27327 -0.004089 0.012280 0.000013
6.50428 8.45260 11.36443 0.004908 -0.017179 -0.006968
10.92435 2.79051 2.60901 -0.000484 0.002355 -0.002706
11.94673 11.34816 5.04833 -0.002333 0.000300 -0.001454
1.50603 1.26558 4.57343 -0.015133 -0.013829 0.008175
10.35554 13.37050 10.31600 -0.016658 -0.001256 0.006188
2.26540 3.71013 11.00511 0.009621 -0.006241 0.007700
1.23195 1.01195 10.82829 0.009580 -0.026487 -0.001595
4.70406 4.46390 5.12438 0.013887 0.023140 0.006461
8.18029 7.47398 4.88056 -0.013462 -0.009997 0.007234
2.02017 8.14794 9.15143 -0.002675 0.009483 0.003412
5.92696 10.65314 9.37396 -0.008414 -0.001441 -0.002854
6.22050 1.43800 3.14824 0.017611 -0.015297 -0.001548
10.52825 5.70090 9.01315 -0.003190 -0.000391 -0.000444
13.04578 4.93956 5.21009 -0.003096 0.000263 -0.010542
8.77520 10.92721 6.94199 0.016427 -0.020499 -0.014790
10.24422 9.73760 2.72366 0.000564 -0.003426 -0.008512
1.35009 9.94895 11.91769 -0.000036 -0.003603 -0.000513
1.05248 5.30464 0.47953 0.003272 0.000693 0.008301
5.22924 10.41259 2.41071 -0.003869 0.001302 0.003717
5.39545 11.68494 4.53798 0.003330 0.004698 0.000228
2.22517 9.28742 6.20427 -0.008588 0.000555 0.002670
2.07306 8.00112 4.08060 -0.001613 0.008743 -0.001346
6.50621 11.64615 6.71248 0.001325 0.004681 0.005998
7.52391 0.10016 7.73163 -0.004234 -0.006353 -0.003620
3.60990 1.73493 8.50429 -0.006282 -0.004397 -0.002229
2.58541 13.22631 7.49141 0.008296 0.004707 0.002131
5.38214 6.21505 9.67056 0.004271 0.002630 -0.006071
8.93558 3.32491 11.86686 0.006743 0.001353 0.008751
10.28790 7.73157 0.76647 0.000476 0.014720 0.000890
12.02353 9.47865 0.85142 0.000112 0.001814 0.002000
10.14834 11.52743 11.03516 0.005299 -0.007009 -0.005169
8.41729 9.77276 10.91494 0.012565 -0.002270 0.007003
1.24283 11.89191 0.10330 0.001542 0.000253 0.000464
1.80942 12.59315 2.41926 -0.007638 -0.005952 -0.001527
11.07665 13.13551 3.24619 0.003439 -0.002756 -0.004760
10.51305 12.33739 0.97633 -0.001405 0.002599 -0.000153
1.47195 1.84012 7.60119 -0.006913 -0.003110 -0.001176
10.92613 12.28598 7.70619 -0.003614 -0.001196 0.002619
9.80665 1.12108 11.93456 -0.000842 0.000788 0.002515
9.15675 1.90449 0.70373 0.000341 0.001659 -0.005913
13.27929 2.69430 1.64251 -0.001720 -0.001211 -0.004611
0.48474 1.86454 12.88738 -0.006039 -0.002167 -0.001248
8.95711 4.09427 1.18134 -0.003700 0.001130 -0.003827
7.04995 5.28054 2.23346 -0.001256 -0.003633 -0.001667
8.49549 4.16361 6.12676 -0.000204 -0.001729 -0.006931
10.39000 2.92443 5.06546 -0.001711 0.000206 -0.001745
7.25875 9.14572 7.21529 0.000353 0.000093 -0.002761
3.14211 6.19404 7.17488 -0.000534 0.001447 -0.001709
1.11030 10.20165 9.28235 -0.002379 0.007559 0.001184
13.42377 12.20252 9.92411 -0.003832 -0.005439 -0.001144
3.58914 0.31906 11.52476 0.004060 -0.005851 -0.003007
4.75252 11.73446 11.01833 -0.007391 0.005613 0.001489
13.23418 3.38026 11.20555 0.003774 -0.007437 0.005505
11.50950 3.44488 9.41568 -0.001728 -0.004579 0.009278
1.17330 5.03459 6.91606 -0.005551 -0.008297 0.010329
2.91158 4.40978 8.56073 -0.002414 -0.000721 -0.004229
11.81770 7.33176 3.72191 0.004181 -0.003302 -0.001195
9.73589 8.46519 8.22278 -0.001582 -0.002258 0.014824
7.79834 10.69737 2.45662 -0.006061 0.007557 0.001009
6.37956 12.59915 1.73144 0.005714 -0.002024 0.005503
7.87226 1.42230 5.00560 0.004396 -0.008166 -0.002083
9.29868 13.04902 5.74030 -0.000254 0.002605 0.002712
4.02960 2.71083 3.05229 0.003697 0.003385 0.004214
2.84926 3.46739 0.98316 0.011295 -0.007164 0.004183
5.87192 1.53990 12.05205 -0.009287 -0.002822 0.008940
7.06957 0.85366 0.61714 0.003581 -0.003450 -0.000986
11.28543 6.65363 10.34800 0.016611 0.003833 0.010106
3.75684 2.88356 12.21435 -0.005376 0.002030 -0.001643
-----------------------------------------------------------------------------------
total drift: -0.032301 -0.019505 0.017823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6366051287 eV
energy without entropy= -1428.6857485011 energy(sigma->0) = -1428.65298625
d Force = 0.8272051E-04[ 0.192E-05, 0.164E-03] d Energy = 0.8093101E-04 0.179E-05
d Force =-0.5105257E+00[-0.511E+00,-0.510E+00] d Ewald =-0.5105253E+00-0.368E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1985886E-03 (-0.4265440E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5027802 magnetization
free energy = -0.142863680864E+04 energy without entropy= -0.142868595050E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.7049164E-04 (-0.8901269E-04)
number of electron 692.0000087 magnetization
augmentation part 29.5029049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
0.9925
free energy = -0.142863687913E+04 energy without entropy= -0.142868601862E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 740
total energy-change (2. order) : 0.3793270E-05 (-0.2256361E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5029049 magnetization
free energy = -0.142863687533E+04 energy without entropy= -0.142868603571E+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 -55.2611 4 -57.1712 5 -55.1079
6 -55.3111 7 -55.3269 8 -55.2113 9 -57.2476 10 -57.2689
11 -55.3589 12 -54.4430 13 -54.3232 14 -55.8743 15 -54.3755
16 -54.4940 17 -55.6881 18 -54.2664 19 -54.3686 20 -55.4129
21 -54.4206 22 -54.2600 23 -57.4366 24 -55.5445 25 -55.5397
26 -57.4759 27 -55.4426 28 -55.5498 29 -55.5160 30 -55.3642
31 -57.4142 32 -57.4593 33 -55.3343 34 -54.1369 35 -54.0881
36 -55.4456 37 -53.8957 38 -54.1579 39 -55.5890 40 -54.1558
41 -54.3230 42 -55.2706 43 -54.2834 44 -54.1428 45 -57.3188
46 -55.3472 47 -55.4279 48 -57.3121 49 -55.2961 50 -55.4964
51 -55.2709 52 -55.2166 53 -56.9590 54 -57.5078 55 -55.3883
56 -54.2200 57 -54.3078 58 -55.7175 59 -54.1945 60 -54.2913
61 -55.9961 62 -54.4026 63 -54.5755 64 -55.4202 65 -54.6808
66 -54.5233 67 -57.2330 68 -55.4082 69 -55.4056 70 -57.2927
71 -55.2466 72 -55.3499 73 -55.3970 74 -55.3277 75 -57.3366
76 -57.1869 77 -55.3279 78 -54.1908 79 -54.2428 80 -55.7674
81 -54.1542 82 -54.2040 83 -56.4603 84 -55.0492 85 -55.0454
86 -56.0581 87 -55.1919 88 -54.6297 89 -57.8835 90 -55.6150
91 -55.6207 92 -57.7316 93 -55.4256 94 -55.4541 95 -55.4373
96 -55.4154 97 -57.3621 98 -57.3065 99 -55.4636 100 -54.5608
101 -54.4491 102 -55.8801 103 -54.3322 104 -54.5383 105 -55.4765
106 -53.8048 107 -53.8661 108 -53.6668 109 -53.9943 110 -54.0613
111 -70.2732 112 -70.6244 113 -70.9195 114 -70.8837 115 -70.6971
116 -70.5744 117 -70.6068 118 -70.7086 119 -71.1992 120 -70.8101
121 -77.2615 122 -75.8446 123 -75.8143 124 -75.9474 125 -76.0059
126 -76.8722 127 -76.1084 128 -76.1970 129 -76.1535 130 -76.1616
131 -77.3096 132 -76.0964 133 -75.9471 134 -75.5421 135 -75.7623
136 -77.1937 137 -75.8613 138 -76.0242 139 -76.0195 140 -75.8927
141 -77.1450 142 -76.7011 143 -76.4545 144 -76.0739 145 -75.9946
146 -37.9649 147 -38.1175 148 -37.6278 149 -37.6382 150 -37.7606
151 -37.7683 152 -37.4784 153 -37.5181 154 -37.7564 155 -37.6559
156 -38.4136 157 -38.2252 158 -37.2929 159 -37.4212 160 -36.9660
161 -37.2877 162 -37.3440 163 -37.4318 164 -37.5875 165 -37.4518
166 -38.2962 167 -38.1322 168 -37.2546 169 -37.7260 170 -37.4181
171 -37.4440 172 -37.6345 173 -37.7323 174 -38.0389 175 -37.8707
176 -38.1821 177 -38.2707 178 -37.2787 179 -37.6931 180 -37.3821
181 -37.2119 182 -37.8806 183 -38.1211 184 -38.1874 185 -37.7480
186 -38.3376 187 -38.3741 188 -37.7143 189 -37.7587 190 -37.6091
191 -37.8296 192 -36.9010 193 -37.0521 194 -37.3453 195 -37.5902
196 -39.8462 197 -36.8258
E-fermi : -0.4057 XC(G=0): -7.3479 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9924 2.00000
2 -22.6579 2.00000
3 -22.6526 2.00000
4 -22.6312 2.00000
5 -22.6161 2.00000
6 -22.5792 2.00000
7 -22.5642 2.00000
8 -22.5384 2.00000
9 -22.4709 2.00000
10 -22.4451 2.00000
11 -22.4000 2.00000
12 -22.3963 2.00000
13 -22.3549 2.00000
14 -22.2897 2.00000
15 -22.2215 2.00000
16 -22.1091 2.00000
17 -22.0905 2.00000
18 -21.9832 2.00000
19 -21.9323 2.00000
20 -21.8943 2.00000
21 -21.8870 2.00000
22 -21.8639 2.00000
23 -21.8013 2.00000
24 -21.7360 2.00000
25 -21.4988 2.00000
26 -20.2748 2.00000
27 -19.9569 2.00000
28 -19.8901 2.00000
29 -19.8771 2.00000
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31 -19.7328 2.00000
32 -19.7300 2.00000
33 -19.6949 2.00000
34 -19.6528 2.00000
35 -19.3814 2.00000
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93 -11.9724 2.00000
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97 -11.4651 2.00000
98 -11.4510 2.00000
99 -11.3263 2.00000
100 -11.2124 2.00000
101 -11.1681 2.00000
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103 -11.0446 2.00000
104 -10.9952 2.00000
105 -10.9748 2.00000
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107 -10.8363 2.00000
108 -10.6927 2.00000
109 -10.6526 2.00000
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111 -10.5503 2.00000
112 -10.5332 2.00000
113 -10.4225 2.00000
114 -10.3794 2.00000
115 -10.3364 2.00000
116 -10.2703 2.00000
117 -10.2679 2.00000
118 -10.2053 2.00000
119 -10.1873 2.00000
120 -10.1068 2.00000
121 -10.0569 2.00000
122 -10.0065 2.00000
123 -9.9207 2.00000
124 -9.8023 2.00000
125 -9.7126 2.00000
126 -9.5738 2.00000
127 -9.4738 2.00000
128 -9.4196 2.00000
129 -9.3296 2.00000
130 -9.2191 2.00000
131 -9.1740 2.00000
132 -9.1164 2.00000
133 -9.0956 2.00000
134 -9.0439 2.00000
135 -8.9529 2.00000
136 -8.8616 2.00000
137 -8.8183 2.00000
138 -8.8027 2.00000
139 -8.7885 2.00000
140 -8.7090 2.00000
141 -8.6979 2.00000
142 -8.4677 2.00000
143 -8.4037 2.00000
144 -8.3523 2.00000
145 -8.2855 2.00000
146 -8.1411 2.00000
147 -8.1060 2.00000
148 -8.0808 2.00000
149 -8.0104 2.00000
150 -7.9028 2.00000
151 -7.8631 2.00000
152 -7.8450 2.00000
153 -7.7980 2.00000
154 -7.7832 2.00000
155 -7.7094 2.00000
156 -7.6694 2.00000
157 -7.6257 2.00000
158 -7.5752 2.00000
159 -7.5287 2.00000
160 -7.4241 2.00000
161 -7.3918 2.00000
162 -7.3441 2.00000
163 -7.2978 2.00000
164 -7.2155 2.00000
165 -7.1967 2.00000
166 -7.1600 2.00000
167 -7.1419 2.00000
168 -7.1227 2.00000
169 -7.1168 2.00000
170 -7.0999 2.00000
171 -7.0575 2.00000
172 -7.0344 2.00000
173 -7.0230 2.00000
174 -7.0036 2.00000
175 -6.9636 2.00000
176 -6.9361 2.00000
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178 -6.8901 2.00000
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180 -6.8224 2.00000
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183 -6.7492 2.00000
184 -6.7410 2.00000
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190 -6.5722 2.00000
191 -6.5245 2.00000
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194 -6.4410 2.00000
195 -6.3997 2.00000
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198 -6.3563 2.00000
199 -6.3371 2.00000
200 -6.2961 2.00000
201 -6.2695 2.00000
202 -6.2260 2.00000
203 -6.1964 2.00000
204 -6.1812 2.00000
205 -6.1458 2.00000
206 -6.1289 2.00000
207 -6.1048 2.00000
208 -6.0974 2.00000
209 -6.0519 2.00000
210 -6.0246 2.00000
211 -6.0052 2.00000
212 -5.9940 2.00000
213 -5.9511 2.00000
214 -5.9445 2.00000
215 -5.9199 2.00000
216 -5.9066 2.00000
217 -5.8907 2.00000
218 -5.8691 2.00000
219 -5.8521 2.00000
220 -5.8297 2.00000
221 -5.7973 2.00000
222 -5.7695 2.00000
223 -5.7547 2.00000
224 -5.7127 2.00000
225 -5.6921 2.00000
226 -5.6824 2.00000
227 -5.6381 2.00000
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229 -5.5779 2.00000
230 -5.5528 2.00000
231 -5.5320 2.00000
232 -5.5204 2.00000
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234 -5.4613 2.00000
235 -5.4479 2.00000
236 -5.4011 2.00000
237 -5.3783 2.00000
238 -5.3573 2.00000
239 -5.3271 2.00000
240 -5.3081 2.00000
241 -5.2856 2.00000
242 -5.2561 2.00000
243 -5.2411 2.00000
244 -5.2078 2.00000
245 -5.1916 2.00000
246 -5.1792 2.00000
247 -5.1206 2.00000
248 -5.1025 2.00000
249 -5.0926 2.00000
250 -5.0791 2.00000
251 -5.0563 2.00000
252 -5.0120 2.00000
253 -4.9796 2.00000
254 -4.9644 2.00000
255 -4.9405 2.00000
256 -4.9212 2.00000
257 -4.8539 2.00000
258 -4.8422 2.00000
259 -4.8162 2.00000
260 -4.7845 2.00000
261 -4.7692 2.00000
262 -4.7399 2.00000
263 -4.6940 2.00000
264 -4.6411 2.00000
265 -4.6290 2.00000
266 -4.5608 2.00000
267 -4.4913 2.00000
268 -4.4004 2.00000
269 -4.3446 2.00000
270 -4.3152 2.00000
271 -4.2940 2.00000
272 -4.1467 2.00000
273 -4.1429 2.00000
274 -4.1111 2.00000
275 -4.0815 2.00000
276 -3.9922 2.00000
277 -3.9908 2.00000
278 -3.8680 2.00000
279 -3.8154 2.00000
280 -3.7132 2.00000
281 -3.6064 2.00000
282 -3.5643 2.00000
283 -3.4521 2.00000
284 -3.4450 2.00000
285 -3.4257 2.00000
286 -3.4107 2.00000
287 -3.2728 2.00000
288 -3.1374 2.00000
289 -3.0633 2.00000
290 -2.9874 2.00000
291 -2.9348 2.00000
292 -2.9090 2.00000
293 -2.8733 2.00000
294 -2.8699 2.00000
295 -2.8496 2.00000
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298 -2.7557 2.00000
299 -2.7441 2.00000
300 -2.6824 2.00000
301 -2.6386 2.00000
302 -2.6307 2.00000
303 -2.6036 2.00000
304 -2.5633 2.00000
305 -2.5167 2.00000
306 -2.4968 2.00000
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308 -2.3925 2.00000
309 -2.3796 2.00000
310 -2.3747 2.00000
311 -2.3580 2.00000
312 -2.3229 2.00000
313 -2.3041 2.00000
314 -2.2933 2.00000
315 -2.2363 2.00000
316 -2.2215 2.00000
317 -2.1894 2.00000
318 -2.0765 2.00000
319 -1.9935 2.00000
320 -1.9437 2.00000
321 -1.8992 2.00000
322 -1.8639 2.00000
323 -1.8520 2.00000
324 -1.8191 2.00000
325 -1.8107 2.00000
326 -1.7941 2.00000
327 -1.7785 2.00000
328 -1.7480 2.00000
329 -1.6902 2.00000
330 -1.6492 2.00000
331 -1.6440 2.00000
332 -1.5659 2.00000
333 -1.5565 2.00000
334 -1.5107 2.00000
335 -1.5021 2.00000
336 -1.4735 2.00000
337 -1.4574 2.00000
338 -1.4142 2.00000
339 -1.3939 2.00000
340 -1.3196 2.00000
341 -1.2125 2.00000
342 -0.8997 2.00264
343 -0.7286 2.04479
344 -0.6546 2.07080
345 -0.5641 1.97614
346 -0.5417 1.90563
347 0.4859 -0.00000
348 0.5858 -0.00000
349 0.7851 -0.00000
350 0.8440 -0.00000
351 1.0193 -0.00000
352 1.1500 -0.00000
353 1.5992 -0.00000
354 1.6192 -0.00000
355 1.7676 -0.00000
356 1.7916 -0.00000
357 1.8427 -0.00000
358 1.9076 -0.00000
359 1.9221 -0.00000
360 2.1133 -0.00000
361 2.1746 -0.00000
362 2.6803 -0.00000
363 2.9182 -0.00000
364 3.0140 -0.00000
365 3.0256 -0.00000
366 3.0748 -0.00000
367 3.1660 -0.00000
368 3.1879 -0.00000
369 3.2234 -0.00000
370 3.3016 -0.00000
371 3.3150 -0.00000
372 3.3541 -0.00000
373 3.3801 -0.00000
374 3.4738 -0.00000
375 3.5408 -0.00000
376 3.5463 -0.00000
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379 3.6860 -0.00000
380 3.7730 -0.00000
381 3.8109 -0.00000
382 3.9869 -0.00000
383 4.0693 -0.00000
384 4.1714 -0.00000
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386 4.5606 -0.00000
387 4.6021 -0.00000
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392 4.7563 -0.00000
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394 4.8228 -0.00000
395 4.8652 -0.00000
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397 4.9553 0.00000
398 4.9835 0.00000
399 5.0044 0.00000
400 5.0295 0.00000
401 5.0420 0.00000
402 5.0907 0.00000
403 5.1006 0.00000
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405 5.2159 0.00000
406 5.2458 0.00000
407 5.3679 0.00000
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411 5.6003 0.00000
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432 6.7121 0.00000
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434 6.7761 0.00000
435 6.7916 0.00000
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445 7.1420 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
9.113 -4.350 -0.450 -0.033 -0.311 -0.105 -0.004 -0.069
-4.350 2.228 0.285 0.054 0.238 0.067 0.003 0.045
-0.450 0.285 1.888 -0.197 0.244 0.204 -0.039 0.034
-0.033 0.054 -0.197 1.396 0.210 -0.039 0.118 0.027
-0.311 0.238 0.244 0.210 1.525 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 0.118 0.028 -0.006 0.011 0.003
-0.069 0.045 0.034 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 -3786.10860 168.34285 -2982.20138 -182.24860 2254.60780 1129.70958
Hartree 6035.59777 9705.29177 6518.54067 -307.48610 1150.80101 216.77083
E(xc) -2772.40009 -2774.01060 -2771.97037 0.99618 5.77953 4.89647
Local -10882.51886-18593.09352-12225.25681 516.53150 -3334.55643 -1266.82841
n-local -1259.65853 -1258.40520 -1257.62231 -8.21942 0.12965 -5.18684
augment 137.11660 139.36766 140.83884 -0.35867 2.28915 0.24376
Kinetic 11611.36708 11698.76608 11662.12291 -16.87560 -80.67331 -75.37313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7902370 -17.9265635 -19.7340707 2.3392905 -1.6226022 4.2322588
in kB -13.5590629 -11.6914204 -12.8702480 1.5256482 -1.0582354 2.7602121
external PRESSURE = -12.7069104 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.500E+02 -.119E+02 -.774E+02 0.535E+02 0.131E+02 0.797E+02 -.353E+01 -.116E+01 -.226E+01 -.135E-02 0.721E-03 -.172E-02
-.569E+02 0.716E+02 -.958E+02 0.575E+02 -.722E+02 0.964E+02 -.520E+00 0.649E+00 -.583E+00 -.582E-03 -.668E-03 -.734E-03
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-----------------------------------------------------------------------------------------------
0.994E+01 0.368E+01 0.596E+02 0.115E-11 0.110E-11 -.274E-12 -.997E+01 -.373E+01 -.596E+02 -.147E-02 0.284E-01 0.499E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61392 6.01735 11.87287 -0.011836 -0.027047 0.001856
0.30546 6.72072 12.47341 0.000455 -0.002217 0.006224
0.38882 7.99533 11.89425 0.003862 -0.002248 0.005394
12.77841 8.10728 10.86454 -0.009829 0.012117 -0.018603
1.30969 8.94218 12.32851 -0.000223 -0.008731 0.002621
2.12097 8.53052 13.37969 -0.006387 -0.001935 -0.007632
2.04795 7.24856 0.47283 0.003785 0.001049 0.004539
1.14553 6.29115 0.02498 -0.005462 0.008218 -0.006177
2.89488 7.22329 1.69275 0.011961 -0.004854 0.027702
3.01202 9.36434 0.75013 0.012179 0.009252 0.016950
3.65692 9.12557 3.11933 0.006435 0.010405 0.010525
4.59370 10.14897 3.25365 -0.007882 -0.003209 0.010130
4.68344 10.86738 4.44763 -0.018484 -0.010479 0.014592
3.83000 10.54144 5.50051 0.004389 -0.005585 -0.022906
2.89967 9.50113 5.37500 0.022983 0.015931 -0.017048
2.81358 8.79391 4.18928 -0.003133 0.006070 0.003839
4.47368 12.34968 7.01903 -0.005469 -0.019323 -0.010241
5.86182 12.45175 7.05771 0.008755 -0.001509 0.000102
6.44073 0.04220 7.63657 -0.004737 0.000835 0.003964
5.62711 1.04858 8.16008 0.001911 0.008475 0.002508
4.23472 0.95357 8.07801 0.004560 -0.009953 -0.004279
3.66311 13.37043 7.50337 0.001133 0.005040 0.000689
7.17974 2.07788 9.85595 -0.002863 0.019686 0.004884
7.30008 3.45111 10.42029 0.000247 0.005402 0.006476
6.34298 4.26377 9.80433 0.004424 -0.007233 0.000953
5.65506 3.46187 8.77002 0.002681 0.007218 -0.001462
6.14255 5.59771 10.14641 0.004839 0.004697 0.005805
7.01733 6.08548 11.10944 0.004246 -0.005420 -0.002561
7.99415 5.28037 11.70130 -0.000971 0.019834 0.008819
8.16049 3.93303 11.40099 -0.008928 -0.002892 -0.001924
8.84754 6.13792 12.55232 0.004552 -0.007739 0.000235
7.21298 7.48146 11.58523 -0.004492 0.002761 -0.008130
9.26668 8.59924 12.53947 0.011830 0.005966 -0.004141
10.26532 8.54447 0.04803 -0.000799 -0.000599 0.003570
11.25142 9.52163 0.08485 -0.004479 -0.000897 -0.007006
11.22219 10.57661 12.64691 0.006752 0.001988 -0.001060
10.19118 10.67714 11.71306 -0.000771 -0.008196 -0.008497
9.21549 9.68697 11.65186 0.006207 -0.004761 0.000655
12.57682 12.02391 0.42468 0.001996 0.002825 0.003500
0.44627 12.15540 0.79901 -0.001138 -0.002083 -0.003779
0.76654 12.55829 2.10134 0.002465 -0.003665 -0.003255
13.20728 12.86198 2.99277 0.000233 0.002622 0.015368
11.87304 12.83887 2.56378 -0.004231 -0.000551 -0.005697
11.55255 12.40634 1.29327 0.001109 -0.003124 -0.009683
12.55537 12.38242 5.28784 0.002201 0.001455 -0.000218
12.60832 13.09954 6.56732 -0.000261 0.001317 0.000168
0.18982 0.48359 6.49997 0.000831 -0.003382 0.002128
0.67424 0.53203 5.07621 0.009371 0.004328 -0.013920
0.60794 1.17737 7.63276 0.003400 -0.001083 -0.002028
13.31048 0.97254 8.78254 0.004540 0.001943 -0.004280
12.14971 0.20424 8.76139 -0.009759 0.004277 0.007076
11.78590 12.95737 7.67345 0.002311 0.003798 -0.001693
11.45865 0.30635 10.05967 0.014795 0.012019 -0.005331
0.04435 1.49910 10.19551 -0.013206 0.019166 -0.000109
11.92283 1.48163 12.21479 -0.001368 -0.000715 -0.008699
10.57258 1.49484 12.61167 -0.009657 0.004460 0.004673
10.20511 1.94301 0.40905 -0.004734 0.001955 -0.000388
11.17498 2.41072 1.29751 -0.001859 -0.002588 -0.009893
12.52127 2.37498 0.92494 -0.005126 -0.000155 -0.000308
12.89644 1.90281 13.14027 -0.002521 0.000942 0.001235
9.77775 3.40830 3.05828 -0.003601 0.000669 -0.002633
8.82909 4.05673 2.25976 0.001750 0.002245 0.000985
7.76579 4.74174 2.85580 -0.001319 -0.001394 -0.004284
7.63836 4.78288 4.24284 -0.006056 0.007348 0.004288
8.58234 4.11739 5.03843 -0.000406 -0.000854 -0.006987
9.64002 3.43016 4.45491 0.002129 0.000871 0.000953
5.40474 5.41193 5.41292 -0.007235 -0.014219 -0.008223
5.13004 6.55510 6.35903 -0.005607 0.011708 0.012937
6.23960 7.40961 6.34678 -0.006738 -0.011441 -0.005849
7.18380 6.91667 5.32048 0.014904 0.006935 -0.006344
6.38502 8.49419 7.20895 -0.014634 0.003360 0.009470
5.31470 8.70672 8.06701 -0.003933 -0.001292 -0.006720
4.16107 7.92090 8.03041 0.005406 -0.000524 -0.005183
4.03705 6.81236 7.18848 -0.005959 -0.004138 -0.001887
3.15788 8.54968 8.93751 -0.014027 -0.009095 -0.002019
5.11460 9.81155 9.03658 0.008624 -0.009206 -0.014382
3.05213 10.84547 10.00540 -0.012804 0.013568 0.002909
1.68778 11.00336 9.73628 -0.009449 -0.003176 -0.002506
1.02189 12.17651 10.08535 0.013273 -0.005021 0.001856
1.72778 13.25698 10.62368 -0.008799 0.000323 -0.002569
3.05762 13.05576 11.01021 -0.000047 -0.005664 -0.000248
3.71217 11.85585 10.72749 -0.007613 0.003642 -0.003288
1.49568 3.64916 10.03977 -0.005550 -0.009531 -0.009022
0.09321 3.07633 10.19611 0.005384 -0.010956 -0.003680
12.56654 3.60925 9.21057 0.004549 -0.000550 -0.004973
12.96216 4.33126 8.13575 0.007629 -0.004487 0.003953
0.90070 4.55235 7.85550 0.010114 0.001551 -0.013875
1.85855 4.19887 8.74271 -0.002011 -0.000393 -0.023147
11.07982 5.90862 7.93363 -0.005809 0.008908 0.002183
10.87230 7.03821 7.02021 0.011077 -0.020691 -0.003114
11.51516 6.75316 5.80625 -0.008096 0.004057 0.004907
12.29933 5.50460 5.98980 -0.009254 0.004683 0.008729
11.38808 7.58102 4.69270 -0.000021 0.000025 0.000059
10.63147 8.72884 4.90888 -0.004992 -0.001728 0.013602
10.10898 9.05960 6.16146 0.000032 0.001040 -0.008695
10.18780 8.22087 7.26160 0.006462 -0.000808 -0.010745
9.33176 10.30892 6.03746 -0.005702 -0.001417 0.022572
10.09951 9.71537 3.93106 0.008727 -0.014130 0.002777
8.61668 11.74576 4.15532 0.001740 0.003402 0.001523
7.82287 11.63677 3.00896 0.002804 -0.000510 0.003898
7.03440 12.71143 2.59477 0.010095 0.003541 0.012858
7.04323 0.36120 3.34085 -0.005146 0.009718 -0.002031
7.88234 0.48386 4.45414 0.006894 0.001844 0.009726
8.66914 12.95737 4.85767 -0.013701 -0.002847 -0.020744
5.59448 1.72594 1.94837 -0.007373 0.007932 -0.003177
4.41064 2.46090 2.06125 0.007408 0.003046 -0.008701
3.76436 2.87765 0.90020 -0.008377 0.006108 0.001456
4.27944 2.55581 13.11121 0.005708 -0.010330 0.017810
5.45912 1.81660 13.02297 -0.002696 -0.002390 -0.001005
6.13605 1.40789 0.70093 -0.007841 0.003623 -0.003806
12.06901 6.90920 10.95896 0.006100 -0.010520 0.006590
3.39175 8.54360 1.84872 -0.014329 -0.008493 -0.026163
6.18416 2.16062 8.84791 0.001524 -0.002748 -0.004645
8.41150 7.47521 12.34337 0.007873 0.003116 -0.013291
13.38772 13.07834 4.39137 -0.001166 0.001590 -0.001709
12.28078 1.06050 10.89875 -0.001744 -0.000999 0.001474
6.71620 5.66327 4.90319 0.004796 -0.003157 0.000334
3.75652 9.72039 9.47058 -0.001270 0.005764 0.004430
12.04426 5.07112 7.33667 0.001483 0.008578 -0.011401
9.30775 10.62416 4.67496 -0.003900 0.008098 0.010885
3.79448 11.17372 6.71827 0.006135 0.019707 0.017831
12.19577 4.89157 12.11429 0.013208 0.024379 0.002064
12.53107 9.01330 10.08092 0.003155 -0.013247 0.007676
3.09514 6.29444 2.46076 -0.003538 0.018105 0.001393
3.31906 10.53719 0.60559 -0.002852 -0.004107 0.000123
12.25038 11.52267 12.64192 0.003220 0.001856 0.004757
7.76306 1.06421 10.19947 0.003030 -0.002528 0.013117
4.80189 3.83623 7.97689 0.004116 -0.000282 -0.002745
9.76446 5.77789 13.27327 -0.003317 0.011350 0.000673
6.50483 8.45261 11.36383 0.003034 -0.013160 -0.008305
10.92425 2.79066 2.60881 -0.002067 0.002620 -0.001449
11.94659 11.34821 5.04820 -0.003091 0.000338 -0.000859
1.50604 1.26537 4.57334 -0.009895 -0.008790 0.006386
10.35543 13.37047 10.31598 -0.012172 0.001375 0.004951
2.26577 3.70968 11.00464 0.009220 -0.005500 0.006300
1.23177 1.01169 10.82826 0.004838 -0.018371 -0.002150
4.70406 4.46398 5.12435 0.007647 0.015685 0.004841
8.18040 7.47383 4.88068 -0.009658 -0.007858 0.005208
2.01982 8.14797 9.15131 -0.004120 0.008539 0.004117
5.92643 10.65326 9.37366 -0.004788 0.000744 -0.002596
6.22100 1.43809 3.14802 0.019259 -0.015370 0.004777
10.52834 5.70076 9.01324 -0.003496 -0.000839 0.000162
13.04558 4.93955 5.21002 -0.005068 0.001194 -0.007194
8.77517 10.92701 6.94211 0.013541 -0.017780 -0.010984
10.24422 9.73744 2.72377 0.000833 -0.003518 -0.008792
1.35015 9.94881 11.91762 0.000373 -0.004443 0.000023
1.05264 5.30465 0.47995 0.003049 0.002293 0.007606
5.22917 10.41277 2.41092 -0.001921 0.001678 0.001066
5.39571 11.68519 4.53800 0.004225 0.006050 0.000340
2.22519 9.28797 6.20439 -0.009972 0.000365 0.005066
2.07290 8.00174 4.08072 -0.002368 0.007976 -0.000979
6.50638 11.64614 6.71252 0.000046 0.007181 0.007484
7.52393 0.10009 7.73188 -0.004457 -0.005560 -0.003348
3.60997 1.73487 8.50449 -0.005902 -0.003122 -0.001904
2.58542 13.22648 7.49122 0.010833 0.005279 0.002736
5.38251 6.21508 9.67011 0.003742 0.003301 -0.005876
8.93566 3.32500 11.86710 0.006577 0.000521 0.008643
10.28774 7.73178 0.76648 0.000170 0.014401 0.000712
12.02353 9.47874 0.85153 -0.001601 0.001373 0.000859
10.14881 11.52728 11.03472 0.005508 -0.007143 -0.004638
8.41776 9.77277 10.91453 0.012466 -0.002383 0.006301
1.24278 11.89170 0.10324 0.001395 0.000516 0.000822
1.80926 12.59280 2.41924 -0.005643 -0.005672 -0.001175
11.07668 13.13540 3.24604 0.001586 -0.001364 -0.002897
10.51294 12.33737 0.97624 -0.000130 0.002820 0.000222
1.47183 1.84005 7.60111 -0.004292 -0.001364 -0.001373
10.92601 12.28592 7.70605 -0.002317 0.000115 0.002861
9.80664 1.12109 11.93441 -0.001731 0.000435 0.001908
9.15654 1.90467 0.70347 0.000704 0.001296 -0.006148
13.27914 2.69433 1.64239 -0.002287 -0.001420 -0.004114
0.48459 1.86445 12.88737 -0.006236 -0.001978 -0.000636
8.95689 4.09447 1.18115 -0.003711 0.000889 -0.001684
7.04967 5.28057 2.23347 -0.000793 -0.003628 -0.001798
8.49543 4.16357 6.12661 -0.000453 -0.001247 -0.006184
10.39004 2.92449 5.06536 -0.003907 0.001529 -0.003168
7.25862 9.14572 7.21517 -0.002060 -0.000919 -0.001962
3.14188 6.19401 7.17481 0.002106 0.003264 -0.001709
1.11005 10.20183 9.28206 0.000061 0.009274 0.002911
13.42353 12.20262 9.92401 -0.003016 -0.006257 -0.001160
3.58909 0.31920 11.52457 0.001384 -0.006840 -0.004138
4.75227 11.73466 11.01817 -0.006347 0.006179 0.002244
13.23442 3.38037 11.20558 0.005397 -0.009611 0.000127
11.50962 3.44486 9.41575 -0.004038 -0.004687 0.009396
1.17325 5.03459 6.91580 -0.006106 -0.009281 0.012181
2.91163 4.40949 8.56024 -0.000141 -0.000452 -0.004804
11.81772 7.33174 3.72205 0.005121 -0.003839 -0.003385
9.73599 8.46508 8.22304 -0.001269 -0.001821 0.013929
7.79820 10.69733 2.45678 -0.005243 0.008477 0.002564
6.37972 12.59918 1.73157 0.006476 -0.002634 0.006310
7.87239 1.42236 5.00564 0.004553 -0.010898 -0.003296
9.29859 13.04899 5.74037 0.001679 0.002616 0.004795
4.03010 2.71083 3.05258 0.003722 0.003867 0.005855
2.84944 3.46727 0.98362 0.011885 -0.007068 0.004700
5.87151 1.53946 12.05223 -0.009141 -0.002405 0.007943
7.06950 0.85336 0.61712 0.005837 -0.004389 -0.001878
11.28572 6.65333 10.34824 0.015413 0.003828 0.008893
3.75678 2.88350 12.21473 -0.006514 0.001892 -0.001897
-----------------------------------------------------------------------------------
total drift: -0.030940 -0.021141 0.014702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6368753347 eV
energy without entropy= -1428.6860357055 energy(sigma->0) = -1428.65326212
d Force = 0.2685133E-03[ 0.233E-03, 0.304E-03] d Energy = 0.2702060E-03-0.169E-05
d Force =-0.1289723E+01[-0.129E+01,-0.129E+01] d Ewald =-0.1289723E+01-0.354E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000270 1 .order -0.000269 -0.000304 -0.000233
(g-gl).g = 0.235E-02 g.g = 0.204E-02 gl.gl = 0.162E-02
g(Force) = 0.204E-02 g(Stress)= 0.000E+00 ortho = 0.879E-05
gamma = 1.44776
trial = 0.14776
opt step = 0.59106 (harmonic = 0.63548) maximal distance =0.00245658
next E = -1428.637258 (d E = -0.00065)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2601515E-03 (-0.3857846E-01)
number of electron 692.0000088 magnetization
augmentation part 29.5046451 magnetization
free energy = -0.142863661898E+04 energy without entropy= -0.142868577935E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.6547093E-03 (-0.8198157E-03)
number of electron 692.0000088 magnetization
augmentation part 29.5049452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9587
0.9587
free energy = -0.142863727369E+04 energy without entropy= -0.142868643600E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.3687519E-04 (-0.2138883E-04)
number of electron 692.0000088 magnetization
augmentation part 29.5049454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
0.9939 1.9389
free energy = -0.142863723681E+04 energy without entropy= -0.142868644725E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1566026E-05 (-0.9803135E-05)
number of electron 692.0000088 magnetization
augmentation part 29.5049454 magnetization
free energy = -0.142863723838E+04 energy without entropy= -0.142868641367E+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 -55.2414 3 -55.2591 4 -57.1709 5 -55.1065
6 -55.3093 7 -55.3249 8 -55.2092 9 -57.2458 10 -57.2673
11 -55.3575 12 -54.4415 13 -54.3214 14 -55.8734 15 -54.3743
16 -54.4933 17 -55.6872 18 -54.2658 19 -54.3676 20 -55.4124
21 -54.4202 22 -54.2602 23 -57.4355 24 -55.5448 25 -55.5397
26 -57.4763 27 -55.4427 28 -55.5501 29 -55.5162 30 -55.3641
31 -57.4150 32 -57.4590 33 -55.3340 34 -54.1365 35 -54.0880
36 -55.4457 37 -53.8946 38 -54.1572 39 -55.5899 40 -54.1563
41 -54.3229 42 -55.2712 43 -54.2830 44 -54.1435 45 -57.3181
46 -55.3480 47 -55.4287 48 -57.3133 49 -55.2970 50 -55.4974
51 -55.2717 52 -55.2173 53 -56.9595 54 -57.5082 55 -55.3881
56 -54.2194 57 -54.3073 58 -55.7173 59 -54.1942 60 -54.2913
61 -55.9964 62 -54.4031 63 -54.5754 64 -55.4198 65 -54.6810
66 -54.5242 67 -57.2322 68 -55.4074 69 -55.4052 70 -57.2934
71 -55.2470 72 -55.3494 73 -55.3962 74 -55.3272 75 -57.3356
76 -57.1852 77 -55.3265 78 -54.1898 79 -54.2404 80 -55.7656
81 -54.1527 82 -54.2032 83 -56.4627 84 -55.0517 85 -55.0463
86 -56.0593 87 -55.1939 88 -54.6305 89 -57.8835 90 -55.6148
91 -55.6207 92 -57.7325 93 -55.4253 94 -55.4536 95 -55.4373
96 -55.4153 97 -57.3635 98 -57.3051 99 -55.4625 100 -54.5600
101 -54.4481 102 -55.8792 103 -54.3315 104 -54.5374 105 -55.4751
106 -53.8032 107 -53.8655 108 -53.6656 109 -53.9932 110 -54.0591
111 -70.2716 112 -70.6212 113 -70.9193 114 -70.8851 115 -70.6964
116 -70.5762 117 -70.6054 118 -70.7075 119 -71.2010 120 -70.8087
121 -77.2626 122 -75.8469 123 -75.8181 124 -75.9482 125 -76.0061
126 -76.8733 127 -76.1061 128 -76.1975 129 -76.1533 130 -76.1638
131 -77.3119 132 -76.0951 133 -75.9508 134 -75.5398 135 -75.7644
136 -77.1951 137 -75.8626 138 -76.0269 139 -76.0172 140 -75.8935
141 -77.1465 142 -76.7001 143 -76.4544 144 -76.0774 145 -75.9937
146 -37.9640 147 -38.1161 148 -37.6282 149 -37.6399 150 -37.7629
151 -37.7685 152 -37.4772 153 -37.5157 154 -37.7560 155 -37.6551
156 -38.4150 157 -38.2258 158 -37.2919 159 -37.4194 160 -36.9653
161 -37.2865 162 -37.3445 163 -37.4332 164 -37.5893 165 -37.4514
166 -38.3001 167 -38.1317 168 -37.2540 169 -37.7254 170 -37.4184
171 -37.4434 172 -37.6334 173 -37.7313 174 -38.0385 175 -37.8695
176 -38.1809 177 -38.2680 178 -37.2751 179 -37.6921 180 -37.3800
181 -37.2111 182 -37.8777 183 -38.1234 184 -38.1866 185 -37.7508
186 -38.3397 187 -38.3736 188 -37.7127 189 -37.7577 190 -37.6068
191 -37.8310 192 -36.9017 193 -37.0515 194 -37.3445 195 -37.5913
196 -39.8460 197 -36.8264
E-fermi : -0.4054 XC(G=0): -7.3477 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9930 2.00000
2 -22.6611 2.00000
3 -22.6545 2.00000
4 -22.6305 2.00000
5 -22.6184 2.00000
6 -22.5819 2.00000
7 -22.5707 2.00000
8 -22.5393 2.00000
9 -22.4695 2.00000
10 -22.4461 2.00000
11 -22.4035 2.00000
12 -22.3992 2.00000
13 -22.3560 2.00000
14 -22.2936 2.00000
15 -22.2268 2.00000
16 -22.1066 2.00000
17 -22.0931 2.00000
18 -21.9855 2.00000
19 -21.9363 2.00000
20 -21.8991 2.00000
21 -21.8881 2.00000
22 -21.8698 2.00000
23 -21.7985 2.00000
24 -21.7442 2.00000
25 -21.4996 2.00000
26 -20.2781 2.00000
27 -19.9567 2.00000
28 -19.8930 2.00000
29 -19.8764 2.00000
30 -19.7732 2.00000
31 -19.7340 2.00000
32 -19.7281 2.00000
33 -19.6956 2.00000
34 -19.6533 2.00000
35 -19.3817 2.00000
36 -18.1635 2.00000
37 -18.1057 2.00000
38 -17.9779 2.00000
39 -17.9314 2.00000
40 -17.7530 2.00000
41 -17.2824 2.00000
42 -17.1326 2.00000
43 -17.1164 2.00000
44 -16.9786 2.00000
45 -16.9052 2.00000
46 -16.8465 2.00000
47 -16.7647 2.00000
48 -16.6896 2.00000
49 -16.5920 2.00000
50 -16.4073 2.00000
51 -16.0224 2.00000
52 -15.9570 2.00000
53 -15.8618 2.00000
54 -15.7559 2.00000
55 -15.6221 2.00000
56 -15.3645 2.00000
57 -15.2732 2.00000
58 -15.2560 2.00000
59 -15.0687 2.00000
60 -15.0104 2.00000
61 -14.9912 2.00000
62 -14.7851 2.00000
63 -14.7555 2.00000
64 -14.7253 2.00000
65 -14.4242 2.00000
66 -14.3399 2.00000
67 -14.2896 2.00000
68 -14.2191 2.00000
69 -14.1982 2.00000
70 -14.1779 2.00000
71 -14.0875 2.00000
72 -14.0313 2.00000
73 -13.9912 2.00000
74 -13.9694 2.00000
75 -13.9268 2.00000
76 -13.8686 2.00000
77 -13.7155 2.00000
78 -13.6500 2.00000
79 -13.4939 2.00000
80 -13.3896 2.00000
81 -13.0451 2.00000
82 -12.9229 2.00000
83 -12.8828 2.00000
84 -12.7899 2.00000
85 -12.6646 2.00000
86 -12.5658 2.00000
87 -12.5509 2.00000
88 -12.5093 2.00000
89 -12.4498 2.00000
90 -12.2891 2.00000
91 -12.1742 2.00000
92 -12.0031 2.00000
93 -11.9736 2.00000
94 -11.7402 2.00000
95 -11.7039 2.00000
96 -11.6220 2.00000
97 -11.4652 2.00000
98 -11.4507 2.00000
99 -11.3282 2.00000
100 -11.2132 2.00000
101 -11.1681 2.00000
102 -11.0733 2.00000
103 -11.0448 2.00000
104 -10.9954 2.00000
105 -10.9744 2.00000
106 -10.8992 2.00000
107 -10.8358 2.00000
108 -10.6940 2.00000
109 -10.6525 2.00000
110 -10.5716 2.00000
111 -10.5500 2.00000
112 -10.5333 2.00000
113 -10.4223 2.00000
114 -10.3801 2.00000
115 -10.3363 2.00000
116 -10.2706 2.00000
117 -10.2678 2.00000
118 -10.2053 2.00000
119 -10.1875 2.00000
120 -10.1064 2.00000
121 -10.0571 2.00000
122 -10.0067 2.00000
123 -9.9208 2.00000
124 -9.8023 2.00000
125 -9.7127 2.00000
126 -9.5738 2.00000
127 -9.4736 2.00000
128 -9.4198 2.00000
129 -9.3302 2.00000
130 -9.2194 2.00000
131 -9.1735 2.00000
132 -9.1162 2.00000
133 -9.0952 2.00000
134 -9.0438 2.00000
135 -8.9535 2.00000
136 -8.8621 2.00000
137 -8.8190 2.00000
138 -8.8031 2.00000
139 -8.7888 2.00000
140 -8.7096 2.00000
141 -8.6967 2.00000
142 -8.4672 2.00000
143 -8.4023 2.00000
144 -8.3512 2.00000
145 -8.2860 2.00000
146 -8.1414 2.00000
147 -8.1065 2.00000
148 -8.0813 2.00000
149 -8.0109 2.00000
150 -7.9032 2.00000
151 -7.8634 2.00000
152 -7.8454 2.00000
153 -7.7980 2.00000
154 -7.7833 2.00000
155 -7.7098 2.00000
156 -7.6697 2.00000
157 -7.6264 2.00000
158 -7.5759 2.00000
159 -7.5292 2.00000
160 -7.4246 2.00000
161 -7.3917 2.00000
162 -7.3443 2.00000
163 -7.2984 2.00000
164 -7.2159 2.00000
165 -7.1966 2.00000
166 -7.1597 2.00000
167 -7.1422 2.00000
168 -7.1229 2.00000
169 -7.1174 2.00000
170 -7.1008 2.00000
171 -7.0578 2.00000
172 -7.0347 2.00000
173 -7.0227 2.00000
174 -7.0043 2.00000
175 -6.9634 2.00000
176 -6.9362 2.00000
177 -6.9134 2.00000
178 -6.8903 2.00000
179 -6.8552 2.00000
180 -6.8224 2.00000
181 -6.8146 2.00000
182 -6.7970 2.00000
183 -6.7495 2.00000
184 -6.7414 2.00000
185 -6.6903 2.00000
186 -6.6869 2.00000
187 -6.6625 2.00000
188 -6.6377 2.00000
189 -6.5904 2.00000
190 -6.5720 2.00000
191 -6.5247 2.00000
192 -6.4783 2.00000
193 -6.4603 2.00000
194 -6.4408 2.00000
195 -6.3999 2.00000
196 -6.3822 2.00000
197 -6.3786 2.00000
198 -6.3560 2.00000
199 -6.3371 2.00000
200 -6.2963 2.00000
201 -6.2692 2.00000
202 -6.2260 2.00000
203 -6.1965 2.00000
204 -6.1815 2.00000
205 -6.1460 2.00000
206 -6.1293 2.00000
207 -6.1051 2.00000
208 -6.0976 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 -3787.06734 171.78735 -2980.81876 -180.44397 2253.66157 1130.84054
Hartree 6035.86264 9707.70616 6519.57575 -306.29983 1150.10353 217.43437
E(xc) -2772.44643 -2774.04824 -2772.00809 0.99847 5.77824 4.89852
Local -10881.99899-18598.71961-12227.55747 513.62203 -3332.89926 -1268.57153
n-local -1259.71807 -1258.48042 -1257.69156 -8.22657 0.13011 -5.19438
augment 137.12781 139.37086 140.83717 -0.35963 2.28650 0.24003
Kinetic 11611.72809 11698.98857 11662.23297 -16.90220 -80.63606 -75.37417
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6979134 -17.5809528 -19.6156230 2.3882967 -1.5753798 4.2733874
in kB -13.4988509 -11.4660186 -12.7929983 1.5576093 -1.0274377 2.7870355
external PRESSURE = -12.5859559 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.626E+01 -.261E+02 -.577E+02 -.794E+01 0.278E+02 0.628E+02 0.169E+01 -.168E+01 -.516E+01 -.467E-03 0.585E-03 0.703E-04
0.732E+02 0.117E+02 -.149E+00 -.789E+02 -.125E+02 0.130E+01 0.573E+01 0.792E+00 -.114E+01 -.912E-04 0.243E-03 -.554E-03
-.339E+02 -.270E+02 0.652E+02 0.354E+02 0.295E+02 -.703E+02 -.152E+01 -.250E+01 0.513E+01 0.207E-03 -.604E-03 0.195E-03
-.412E+02 -.187E+02 0.144E+02 0.469E+02 0.198E+02 -.154E+02 -.577E+01 -.108E+01 0.101E+01 -.239E-03 -.407E-03 -.214E-03
-.405E+02 0.218E+02 0.637E+02 0.428E+02 -.232E+02 -.690E+02 -.231E+01 0.135E+01 0.526E+01 -.300E-04 0.215E-04 0.113E-03
0.241E+02 -.179E+02 -.568E+02 -.266E+02 0.193E+02 0.620E+02 0.241E+01 -.137E+01 -.522E+01 0.526E-05 0.189E-03 -.543E-03
0.229E+02 0.499E+02 0.551E+02 -.230E+02 -.549E+02 -.581E+02 0.736E-01 0.503E+01 0.299E+01 -.340E-03 0.690E-03 0.725E-03
0.381E+02 0.214E+02 0.616E+02 -.416E+02 -.220E+02 -.663E+02 0.352E+01 0.611E+00 0.463E+01 -.134E-03 0.163E-02 0.102E-02
-.558E+00 -.467E+02 -.370E+02 0.478E+00 0.518E+02 0.399E+02 0.860E-01 -.506E+01 -.293E+01 -.964E-03 -.598E-03 -.129E-02
-.274E+02 -.339E+02 -.468E+02 0.308E+02 0.344E+02 0.516E+02 -.333E+01 -.480E+00 -.479E+01 -.482E-03 -.194E-03 -.393E-03
0.378E+02 -.163E+02 -.446E+02 -.398E+02 0.177E+02 0.500E+02 0.205E+01 -.137E+01 -.536E+01 0.116E-02 -.687E-03 -.738E-03
0.441E+02 -.301E+02 -.179E+02 -.489E+02 0.332E+02 0.183E+02 0.480E+01 -.312E+01 -.463E+00 0.758E-03 -.282E-03 -.232E-03
-.140E+02 0.259E+02 0.249E+02 0.161E+02 -.274E+02 -.300E+02 -.218E+01 0.151E+01 0.508E+01 -.235E-03 0.500E-03 0.885E-03
-.396E+02 0.362E+02 0.211E+02 0.446E+02 -.391E+02 -.216E+02 -.493E+01 0.295E+01 0.507E+00 -.147E-02 0.973E-03 0.163E-02
0.555E+02 0.298E+01 0.313E+02 -.610E+02 -.484E+01 -.356E+02 0.557E+01 0.186E+01 0.430E+01 -.511E-03 -.636E-03 -.507E-03
0.101E+02 -.187E+02 0.172E+02 -.130E+02 0.205E+02 -.221E+02 0.292E+01 -.184E+01 0.484E+01 0.766E-03 -.358E-03 0.842E-03
-----------------------------------------------------------------------------------------------
0.101E+02 0.383E+01 0.597E+02 -.218E-11 0.931E-12 -.119E-11 -.101E+02 -.382E+01 -.596E+02 -.622E-01 -.241E-01 -.579E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61455 6.01652 11.87362 0.008115 0.023572 -0.008767
0.30607 6.72046 12.47390 -0.004837 -0.009927 0.008740
0.38940 7.99475 11.89461 -0.000333 0.009489 -0.003870
12.77865 8.10696 10.86458 0.007220 -0.020870 0.010759
1.31016 8.94182 12.32870 -0.008463 -0.005221 -0.002458
2.12083 8.53057 13.38027 -0.002698 0.001930 -0.012052
2.04783 7.24884 0.47355 0.008464 -0.007262 0.012103
1.14573 6.29127 0.02598 -0.005902 0.001327 -0.008830
2.89459 7.22354 1.69382 0.005686 0.024983 0.002127
3.01171 9.36462 0.75036 0.013396 -0.013586 0.026953
3.65698 9.12632 3.11991 0.000401 0.004234 -0.000554
4.59384 10.14964 3.25424 -0.006179 -0.006458 0.000733
4.68406 10.86845 4.44771 -0.028869 -0.021754 0.019810
3.83044 10.54228 5.50035 0.008265 0.000344 -0.014211
2.89972 9.50239 5.37556 0.027671 0.016091 -0.027607
2.81339 8.79533 4.18990 -0.002599 -0.000337 -0.004343
4.47419 12.35025 7.01904 -0.005492 -0.019751 -0.008575
5.86240 12.45192 7.05820 0.001280 -0.001126 -0.004684
6.44070 0.04249 7.63721 0.016834 -0.005373 0.001693
5.62763 1.04892 8.16077 -0.009667 0.012299 0.001656
4.23536 0.95395 8.07835 -0.011400 -0.018500 -0.007339
3.66332 13.37091 7.50347 0.007710 0.005170 -0.001199
7.17945 2.07836 9.85683 0.005953 -0.004621 0.003781
7.30005 3.45127 10.42085 0.005066 0.009305 0.010522
6.34328 4.26404 9.80433 0.003965 -0.017242 -0.000903
5.65527 3.46242 8.77000 0.005592 -0.004047 -0.001141
6.14295 5.59766 10.14587 0.014554 0.022300 0.019396
7.01785 6.08533 11.10925 -0.001382 -0.002905 -0.006800
7.99430 5.28025 11.70179 -0.000107 0.032683 0.008622
8.16065 3.93310 11.40163 -0.014782 -0.010672 -0.007715
8.84807 6.13817 12.55241 -0.001257 -0.011365 -0.004902
7.21414 7.48157 11.58420 -0.006117 -0.013789 -0.005471
9.26638 8.59931 12.53896 0.035966 0.017917 -0.001318
10.26500 8.54468 0.04759 0.007934 0.007365 0.010192
11.25150 9.52177 0.08483 -0.009425 -0.006090 -0.006433
11.22279 10.57667 12.64679 -0.005936 -0.005854 -0.007425
10.19228 10.67706 11.71226 -0.005617 -0.017838 -0.004725
9.21664 9.68677 11.65082 -0.000947 -0.001014 0.001563
12.57669 12.02374 0.42462 0.004129 0.004809 -0.000197
0.44620 12.15506 0.79887 -0.007525 -0.004345 -0.010783
0.76630 12.55781 2.10107 0.004304 -0.002652 0.003287
13.20722 12.86158 2.99257 -0.005319 0.007728 0.019687
11.87300 12.83907 2.56341 0.000684 -0.006661 -0.007204
11.55232 12.40635 1.29303 0.002094 -0.003907 -0.013210
12.55498 12.38253 5.28769 0.005024 -0.004022 -0.003041
12.60819 13.09928 6.56735 0.000139 0.003171 -0.006868
0.18964 0.48328 6.49986 0.008339 0.002129 0.002772
0.67448 0.53202 5.07621 -0.016026 -0.019878 -0.010810
0.60791 1.17722 7.63243 -0.013903 -0.009289 0.010642
13.31000 0.97252 8.78232 0.014394 0.004460 -0.017913
12.14914 0.20445 8.76096 -0.006089 0.008253 0.015343
11.78560 12.95741 7.67327 -0.005885 -0.004893 -0.005112
11.45839 0.30675 10.05932 -0.005538 -0.001560 -0.000348
0.04386 1.49918 10.19510 -0.004477 0.010429 0.005328
11.92277 1.48175 12.21426 -0.012485 -0.001605 0.002891
10.57243 1.49478 12.61126 -0.005843 0.007597 0.005035
10.20462 1.94310 0.40856 -0.004465 0.000840 -0.002694
11.17429 2.41089 1.29712 0.004641 -0.003885 -0.010702
12.52063 2.37486 0.92488 -0.002322 -0.001483 -0.007510
12.89594 1.90261 13.14023 0.003413 0.002304 -0.000407
9.77733 3.40840 3.05782 -0.003774 0.003464 0.000088
8.82862 4.05700 2.25940 -0.003500 0.006063 0.002202
7.76522 4.74203 2.85573 0.001080 -0.005690 -0.006352
7.63748 4.78299 4.24283 0.002467 0.005404 -0.001627
8.58189 4.11769 5.03799 0.007578 -0.009891 -0.005961
9.63977 3.43024 4.45451 -0.000517 0.004012 0.003217
5.40417 5.41198 5.41306 0.013364 0.008532 -0.006953
5.12963 6.55508 6.35876 -0.010966 0.021781 0.023943
6.23917 7.40974 6.34667 -0.002945 -0.014997 -0.009955
7.18398 6.91680 5.32034 -0.015656 -0.004508 0.011061
6.38435 8.49419 7.20893 -0.014168 0.008629 0.012086
5.31374 8.70681 8.06695 0.013049 -0.013154 -0.021577
4.16043 7.92068 8.03049 0.000899 -0.000064 -0.006160
4.03656 6.81248 7.18834 -0.008675 -0.017039 -0.007116
3.15691 8.54937 8.93750 -0.002205 -0.007806 -0.008746
5.11366 9.81140 9.03578 0.002013 -0.007501 -0.004198
3.05198 10.84540 10.00514 -0.028850 0.018272 0.002211
1.68748 11.00357 9.73606 -0.015279 -0.009971 -0.007220
1.02120 12.17664 10.08520 0.011159 -0.018701 -0.005379
1.72673 13.25702 10.62322 0.010272 -0.001910 0.004799
3.05668 13.05633 11.00979 0.012134 -0.017877 0.000161
3.71142 11.85637 10.72724 -0.006454 -0.002222 -0.006640
1.49637 3.64867 10.03858 -0.010990 -0.021997 0.002444
0.09344 3.07572 10.19562 0.008236 0.013859 0.010898
12.56663 3.60921 9.21039 0.009962 -0.005590 -0.000673
12.96191 4.33096 8.13538 0.027105 -0.006148 0.010290
0.90078 4.55212 7.85488 0.000588 0.001897 -0.020244
1.85897 4.19798 8.74144 -0.012275 0.005895 -0.019655
11.08003 5.90802 7.93382 -0.016260 0.020606 0.007096
10.87237 7.03796 7.02067 0.011565 -0.020314 -0.004244
11.51492 6.75321 5.80654 -0.001530 -0.004449 0.007648
12.29898 5.50445 5.99018 -0.002557 0.002651 -0.009637
11.38816 7.58104 4.69285 0.001605 -0.008085 0.009669
10.63171 8.72861 4.90919 -0.012063 0.007164 0.013752
10.10920 9.05912 6.16180 -0.005353 0.005536 0.000410
10.18815 8.22074 7.26229 0.003780 -0.003084 -0.014324
9.33147 10.30834 6.03816 0.011229 -0.009286 -0.010953
10.09950 9.71512 3.93142 0.009665 -0.015076 -0.001801
8.61708 11.74564 4.15572 0.001973 -0.007416 -0.001690
7.82317 11.63660 3.00976 -0.006986 -0.002166 -0.014112
7.03489 12.71134 2.59531 0.005948 -0.004377 0.001066
7.04369 0.36113 3.34078 0.004829 0.013799 0.009607
7.88263 0.48371 4.45429 0.008312 0.006094 0.013255
8.66940 12.95712 4.85781 -0.017961 0.008356 -0.017143
5.59558 1.72577 1.94864 -0.017765 0.014901 -0.013776
4.41192 2.46097 2.06218 0.004778 0.002518 -0.018452
3.76510 2.87752 0.90136 -0.017501 0.009500 0.009465
4.27907 2.55534 13.11228 0.014299 -0.009258 0.009948
5.45864 1.81605 13.02355 0.001818 -0.005846 -0.004787
6.13638 1.40744 0.70100 -0.015602 0.005890 -0.005026
12.06998 6.90850 10.95922 -0.001724 -0.018520 0.009051
3.39139 8.54377 1.84897 -0.003226 0.008763 -0.002059
6.18418 2.16109 8.84858 0.005422 -0.005913 -0.006032
8.41210 7.47523 12.34284 -0.000118 0.003206 -0.014554
13.38749 13.07821 4.39132 0.002336 0.004379 -0.005844
12.28066 1.06059 10.89843 -0.005645 -0.001130 -0.003458
6.71565 5.66344 4.90343 0.017114 -0.003385 -0.007429
3.75592 9.71989 9.47007 -0.008930 0.023398 0.018490
12.04404 5.07068 7.33693 0.003351 0.012105 -0.027571
9.30773 10.62373 4.67497 -0.003853 0.006886 0.037202
3.79560 11.17417 6.71815 -0.002172 0.020623 0.025826
12.19681 4.89138 12.11554 -0.006711 -0.016122 0.004903
12.53109 9.01241 10.08115 -0.003162 0.014854 -0.012760
3.09463 6.29567 2.46231 0.002569 -0.015777 0.018024
3.31913 10.53709 0.60608 0.000200 0.018005 -0.006915
12.25028 11.52265 12.64166 0.016645 0.011813 0.010338
7.76248 1.06416 10.20033 -0.004970 0.016559 0.007258
4.80236 3.83615 7.97633 0.004110 0.005013 0.000569
9.76509 5.77848 13.27328 -0.001299 0.006752 0.003452
6.50647 8.45266 11.36203 -0.010004 0.000215 -0.005707
10.92394 2.79112 2.60823 -0.006696 0.002041 0.004189
11.94617 11.34836 5.04778 -0.003140 0.000626 0.002064
1.50610 1.26475 4.57307 0.008339 0.009567 -0.000029
10.35511 13.37037 10.31590 0.007374 0.011464 0.000220
2.26689 3.70835 11.00323 0.002741 0.000401 0.002207
1.23125 1.01091 10.82816 -0.010509 0.010856 -0.003613
4.70407 4.46422 5.12425 -0.013828 -0.011095 -0.001055
8.18073 7.47339 4.88104 0.003958 0.001879 -0.003929
2.01877 8.14804 9.15093 -0.008616 0.003425 0.008283
5.92483 10.65361 9.37277 0.009237 0.004345 0.001348
6.22248 1.43836 3.14739 0.021496 -0.017197 0.023385
10.52862 5.70035 9.01350 -0.004980 -0.001667 0.001787
13.04499 4.93950 5.20983 -0.011697 0.006208 0.005424
8.77508 10.92640 6.94245 0.003711 -0.006549 0.002240
10.24422 9.73696 2.72408 0.001830 -0.002583 -0.009219
1.35031 9.94840 11.91741 0.001526 -0.006967 0.001411
1.05311 5.30469 0.48118 0.002405 0.006807 0.005293
5.22898 10.41334 2.41154 0.003639 0.002390 -0.006728
5.39646 11.68592 4.53809 0.006916 0.009870 0.000560
2.22524 9.28964 6.20473 -0.013607 -0.000467 0.011539
2.07240 8.00358 4.08109 -0.003930 0.005864 -0.000025
6.50690 11.64610 6.71264 -0.003644 0.014319 0.011576
7.52397 0.09987 7.73266 -0.004982 -0.003147 -0.002870
3.61017 1.73468 8.50507 -0.004878 0.000516 -0.001233
2.58543 13.22700 7.49067 0.018427 0.006777 0.004559
5.38363 6.21518 9.66874 0.002115 0.005173 -0.005087
8.93591 3.32529 11.86782 0.005985 -0.001940 0.007950
10.28728 7.73242 0.76650 -0.000689 0.013305 0.000159
12.02353 9.47898 0.85185 -0.007076 -0.000042 -0.002914
10.15021 11.52683 11.03342 0.005860 -0.007166 -0.002966
8.41916 9.77278 10.91330 0.011824 -0.002577 0.004196
1.24261 11.89108 0.10304 0.000982 0.001369 0.001624
1.80878 12.59176 2.41919 0.000584 -0.004682 -0.000223
11.07674 13.13510 3.24560 -0.004354 0.002746 0.002812
10.51260 12.33731 0.97597 0.003797 0.003338 0.001285
1.47148 1.83984 7.60086 0.003686 0.003865 -0.001988
10.92565 12.28577 7.70564 0.001623 0.003967 0.003501
9.80661 1.12110 11.93398 -0.004362 -0.000803 -0.000182
9.15591 1.90520 0.70269 0.001647 0.000017 -0.006824
13.27869 2.69443 1.64203 -0.004056 -0.002197 -0.002979
0.48415 1.86418 12.88735 -0.006931 -0.001501 0.001064
8.95623 4.09505 1.18061 -0.003694 0.000095 0.004571
7.04883 5.28068 2.23350 0.000523 -0.003520 -0.002530
8.49525 4.16347 6.12615 -0.001059 0.000053 -0.004197
10.39016 2.92470 5.06504 -0.010735 0.005555 -0.007691
7.25823 9.14571 7.21480 -0.009555 -0.004359 0.000319
3.14119 6.19390 7.17461 0.009952 0.008459 -0.001794
1.10928 10.20236 9.28118 0.007316 0.013981 0.007892
13.42281 12.20293 9.92371 -0.001137 -0.008915 -0.001441
3.58893 0.31961 11.52401 -0.006424 -0.009785 -0.007449
4.75150 11.73527 11.01769 -0.003338 0.007730 0.004410
13.23514 3.38070 11.20567 0.010556 -0.016333 -0.017065
11.50996 3.44483 9.41594 -0.010542 -0.005067 0.009661
1.17310 5.03458 6.91501 -0.007888 -0.011864 0.017331
2.91178 4.40863 8.55877 0.007110 0.000720 -0.006256
11.81776 7.33169 3.72246 0.007962 -0.005628 -0.010226
9.73629 8.46475 8.22384 -0.000351 -0.000709 0.010733
7.79778 10.69721 2.45725 -0.002846 0.011093 0.006738
6.38019 12.59924 1.73197 0.008679 -0.004692 0.008533
7.87278 1.42252 5.00575 0.004879 -0.018671 -0.006901
9.29831 13.04892 5.74059 0.007374 0.002714 0.010803
4.03159 2.71081 3.05345 0.003336 0.005199 0.010547
2.84998 3.46690 0.98499 0.013328 -0.006716 0.006073
5.87028 1.53816 12.05277 -0.008702 -0.000908 0.004863
7.06930 0.85248 0.61705 0.013063 -0.007435 -0.004860
11.28658 6.65243 10.34898 0.011207 0.003928 0.004837
3.75658 2.88331 12.21588 -0.009895 0.001453 -0.002929
-----------------------------------------------------------------------------------
total drift: -0.023575 -0.013062 0.038599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6372383766 eV
energy without entropy= -1428.6864136691 energy(sigma->0) = -1428.65363014
d Force = 0.2860258E-03[-0.128E-03, 0.700E-03] d Energy = 0.3630419E-03-0.770E-04
d Force =-0.3868339E+01[-0.387E+01,-0.387E+01] d Ewald =-0.3868339E+01 0.196E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2626918E-03 (-0.8023899E-02)
number of electron 692.0000089 magnetization
augmentation part 29.5053330 magnetization
free energy = -0.142863749950E+04 energy without entropy= -0.142868670335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1414202E-03 (-0.1758893E-03)
number of electron 692.0000089 magnetization
augmentation part 29.5051480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
0.9577
free energy = -0.142863764092E+04 energy without entropy= -0.142868682628E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.7525188E-05 (-0.4590820E-05)
number of electron 692.0000089 magnetization
augmentation part 29.5051480 magnetization
free energy = -0.142863763340E+04 energy without entropy= -0.142868685011E+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 -55.2419 3 -55.2594 4 -57.1707 5 -55.1061
6 -55.3093 7 -55.3248 8 -55.2097 9 -57.2467 10 -57.2677
11 -55.3589 12 -54.4427 13 -54.3236 14 -55.8739 15 -54.3755
16 -54.4938 17 -55.6867 18 -54.2648 19 -54.3668 20 -55.4116
21 -54.4192 22 -54.2590 23 -57.4352 24 -55.5450 25 -55.5403
26 -57.4762 27 -55.4427 28 -55.5498 29 -55.5166 30 -55.3650
31 -57.4155 32 -57.4582 33 -55.3334 34 -54.1360 35 -54.0876
36 -55.4453 37 -53.8945 38 -54.1568 39 -55.5893 40 -54.1561
41 -54.3228 42 -55.2708 43 -54.2831 44 -54.1435 45 -57.3186
46 -55.3482 47 -55.4289 48 -57.3134 49 -55.2967 50 -55.4974
51 -55.2722 52 -55.2180 53 -56.9597 54 -57.5082 55 -55.3881
56 -54.2196 57 -54.3079 58 -55.7175 59 -54.1938 60 -54.2909
61 -55.9961 62 -54.4032 63 -54.5756 64 -55.4195 65 -54.6801
66 -54.5234 67 -57.2329 68 -55.4080 69 -55.4055 70 -57.2936
71 -55.2465 72 -55.3494 73 -55.3969 74 -55.3277 75 -57.3360
76 -57.1838 77 -55.3256 78 -54.1894 79 -54.2403 80 -55.7655
81 -54.1516 82 -54.2018 83 -56.4626 84 -55.0515 85 -55.0465
86 -56.0598 87 -55.1941 88 -54.6318 89 -57.8841 90 -55.6148
91 -55.6205 92 -57.7317 93 -55.4254 94 -55.4543 95 -55.4376
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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 -3787.28061 172.69262 -2979.93536 -179.71899 2253.06622 1131.32925
Hartree 6035.93267 9708.68785 6520.03575 -305.79602 1149.71466 217.70579
E(xc) -2772.46216 -2774.06331 -2772.02016 0.99935 5.77666 4.89955
Local -10881.86757-18600.63666-12228.83845 512.39293 -3331.93605 -1269.31179
n-local -1259.73991 -1258.50800 -1257.70536 -8.23194 0.12617 -5.19815
augment 137.12510 139.36690 140.83112 -0.35884 2.28638 0.23951
Kinetic 11611.86455 11699.16058 11662.24391 -16.91154 -80.57353 -75.38263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6135492 -17.4856347 -19.5741839 2.3749475 -1.5394829 4.2815224
in kB -13.4438299 -11.4038537 -12.7659724 1.5489031 -1.0040263 2.7923410
external PRESSURE = -12.5378853 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.101E+02 0.379E+01 0.595E+02 -.902E-12 0.497E-13 -.327E-12 -.101E+02 -.381E+01 -.596E+02 -.113E-01 0.841E-02 0.458E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61489 6.01636 11.87388 0.007255 0.014378 -0.004085
0.30630 6.72026 12.47419 -0.006407 -0.003557 0.004306
0.38966 7.99457 11.89473 -0.003720 0.003941 -0.004954
12.77881 8.10664 10.86469 0.008642 -0.013901 0.005959
1.31029 8.94163 12.32876 -0.008868 -0.000495 -0.004687
2.12075 8.53061 13.38043 0.003253 -0.001388 -0.003318
2.04785 7.24890 0.47397 0.005857 -0.004655 0.010404
1.14576 6.29133 0.02634 -0.002329 -0.003602 -0.002515
2.89451 7.22386 1.69431 0.003069 0.014425 0.005047
3.01168 9.36462 0.75069 0.011063 -0.003642 0.016973
3.65701 9.12669 3.12017 -0.003163 0.000965 -0.005621
4.59384 10.14989 3.25450 -0.003682 -0.004988 -0.004144
4.68409 10.86874 4.44791 -0.011940 -0.009873 0.009137
3.83071 10.54265 5.50016 0.004606 0.007355 0.008090
2.89998 9.50308 5.37557 0.010519 0.008300 -0.015196
2.81329 8.79595 4.19014 -0.000937 -0.000623 -0.010107
4.47437 12.35034 7.01898 0.000306 -0.007499 -0.002766
5.86266 12.45198 7.05837 -0.003129 0.004312 -0.002982
6.44084 0.04257 7.63750 0.012361 -0.004117 0.003637
5.62777 1.04917 8.16109 -0.007953 0.002542 -0.002828
4.23555 0.95396 8.07843 -0.013269 -0.009540 -0.002015
3.66348 13.37116 7.50350 0.011179 -0.003093 -0.006300
7.17937 2.07853 9.85725 0.004001 -0.005016 0.001689
7.30007 3.45142 10.42119 0.001392 0.002778 0.005194
6.34345 4.26402 9.80433 0.001817 -0.004013 0.002465
5.65541 3.46262 8.76997 0.006995 -0.009940 -0.001658
6.14325 5.59783 10.14579 0.011839 0.012378 0.009961
7.01807 6.08524 11.10911 0.001683 0.005864 -0.001860
7.99436 5.28047 11.70207 0.000594 0.012306 0.002634
8.16060 3.93304 11.40185 -0.008618 0.000082 0.003051
8.84829 6.13819 12.55241 -0.002539 -0.003208 -0.004883
7.21459 7.48151 11.58371 -0.008017 -0.008857 -0.006260
9.26655 8.59949 12.53872 0.033268 0.010425 -0.002194
10.26492 8.54483 0.04748 0.008549 0.008837 0.011078
11.25146 9.52179 0.08477 -0.003521 -0.002988 -0.002205
11.22300 10.57665 12.64668 -0.005494 -0.005099 -0.009642
10.19272 10.67688 11.71187 -0.001242 -0.014874 -0.008591
9.21714 9.68667 11.65038 -0.000818 0.000251 0.000010
12.57667 12.02371 0.42460 0.002178 0.003108 -0.005182
0.44611 12.15488 0.79872 -0.002703 -0.002320 -0.003717
0.76622 12.55757 2.10098 -0.000458 -0.003588 0.004788
13.20715 12.86148 2.99265 -0.003259 0.006309 0.008949
11.87298 12.83911 2.56319 -0.000887 -0.007587 -0.004712
11.55224 12.40632 1.29281 0.002016 -0.001754 -0.007219
12.55486 12.38254 5.28760 0.003914 -0.005597 -0.002200
12.60814 13.09919 6.56731 -0.000233 0.003648 -0.006820
0.18964 0.48317 6.49984 0.006414 -0.000512 -0.000867
0.67444 0.53185 5.07612 -0.010920 -0.015229 -0.011114
0.60778 1.17708 7.63238 -0.007188 -0.004870 0.006784
13.30991 0.97255 8.78208 0.004652 0.003163 -0.009218
12.14884 0.20461 8.76091 -0.001936 0.006290 0.006015
11.78542 12.95739 7.67314 -0.005577 -0.001793 -0.001625
11.45822 0.30691 10.05917 -0.006698 -0.002224 0.001105
0.04361 1.49930 10.19496 0.000133 0.004252 0.003768
11.92264 1.48179 12.21406 -0.011680 -0.001209 0.006631
10.57231 1.49481 12.61112 -0.007485 0.006659 0.001657
10.20436 1.94315 0.40833 -0.003353 0.002312 -0.003505
11.17402 2.41092 1.29686 0.003313 -0.002026 -0.005576
12.52033 2.37479 0.92479 0.001237 -0.001217 -0.008829
12.89575 1.90254 13.14021 0.001016 0.001599 -0.002997
9.77711 3.40847 3.05761 -0.003891 0.004502 0.000679
8.82838 4.05716 2.25926 -0.004062 0.005474 0.000905
7.76498 4.74211 2.85565 -0.002016 -0.004513 -0.004332
7.63712 4.78308 4.24282 0.009453 0.000426 -0.006499
8.58176 4.11774 5.03775 0.004855 -0.008979 -0.002431
9.63965 3.43032 4.45436 -0.001454 0.004416 -0.000898
5.40404 5.41208 5.41306 0.009555 0.006699 -0.006961
5.12936 6.55525 6.35884 -0.005831 0.012445 0.012717
6.23896 7.40967 6.34654 -0.003437 -0.003393 -0.001599
7.18393 6.91682 5.32037 -0.012989 -0.004806 0.009611
6.38394 8.49426 7.20902 -0.004628 0.001326 -0.002667
5.31343 8.70674 8.06674 0.006278 -0.010431 -0.014943
4.16016 7.92059 8.03047 -0.005588 -0.004266 -0.008710
4.03627 6.81238 7.18821 -0.009733 -0.009167 -0.000348
3.15646 8.54918 8.93742 0.000380 0.000473 -0.006351
5.11327 9.81127 9.03539 -0.001288 0.002364 0.002240
3.05168 10.84552 10.00505 -0.027823 0.014245 -0.000086
1.68723 11.00357 9.73591 -0.012296 -0.006848 -0.006119
1.02099 12.17654 10.08509 0.003518 -0.013426 -0.005619
1.72636 13.25702 10.62306 0.014442 -0.005068 0.005642
3.05637 13.05644 11.00961 0.009722 -0.014995 -0.000129
3.71104 11.85657 10.72707 -0.003210 -0.005872 -0.006837
1.49658 3.64827 10.03808 -0.004089 -0.022386 0.004453
0.09361 3.07556 10.19550 0.007461 0.016310 0.009060
12.56675 3.60914 9.21031 0.007039 -0.007251 0.002572
12.96203 4.33078 8.13531 0.022300 -0.001184 0.003247
0.90082 4.55203 7.85444 -0.002687 -0.003267 -0.015140
1.85905 4.19764 8.74072 -0.007739 0.001985 -0.013233
11.07998 5.90793 7.93396 -0.011638 0.015962 0.004832
10.87250 7.03768 7.02083 0.002590 -0.005408 -0.000984
11.51480 6.75320 5.80673 0.002975 -0.008214 0.002538
12.29880 5.50441 5.99026 -0.004658 0.004161 -0.010219
11.38820 7.58099 4.69299 0.000006 -0.005995 0.010713
10.63171 8.72857 4.90944 -0.007131 0.001625 0.007012
10.10925 9.05896 6.16195 -0.005967 0.005213 0.005724
10.18834 8.22066 7.26247 0.002124 -0.006305 -0.007311
9.33144 10.30801 6.03837 0.010673 -0.005230 -0.013452
10.09957 9.71489 3.93157 0.005883 -0.009575 -0.003984
8.61728 11.74553 4.15589 -0.002718 -0.008511 -0.003288
7.82324 11.63650 3.00999 -0.004490 -0.001244 -0.010074
7.03515 12.71126 2.59556 0.002991 0.001127 0.000149
7.04393 0.36121 3.34082 0.013654 0.003795 0.012799
7.88283 0.48370 4.45447 0.002876 0.005166 0.003420
8.66936 12.95709 4.85772 -0.006983 0.005558 -0.003502
5.59592 1.72582 1.94865 -0.010057 0.010652 -0.011796
4.41253 2.46103 2.06243 -0.000902 0.005604 -0.006323
3.76528 2.87755 0.90195 -0.008259 0.003192 0.002137
4.27903 2.55506 13.11283 0.006019 -0.003353 0.005362
5.45844 1.81576 13.02376 -0.000397 -0.006266 -0.003403
6.13640 1.40729 0.70099 -0.008414 0.000833 -0.000337
12.07038 6.90804 10.95941 0.002316 -0.014738 0.009049
3.39121 8.54392 1.84906 0.003311 0.014678 0.013012
6.18423 2.16125 8.84883 0.005171 -0.003195 -0.004203
8.41236 7.47527 12.34248 0.003404 0.004975 -0.013186
13.38741 13.07819 4.39124 0.000944 0.003200 -0.003466
12.28056 1.06061 10.89826 -0.007757 0.001549 -0.002075
6.71555 5.66348 4.90347 0.012465 -0.001889 -0.005737
3.75558 9.71987 9.47000 -0.011363 0.016874 0.014135
12.04397 5.07058 7.33681 0.004822 0.006793 -0.017753
9.30769 10.62361 4.67528 0.000264 0.002000 0.030525
3.79608 11.17455 6.71832 -0.006300 0.008186 0.014762
12.19721 4.89116 12.11613 -0.002731 -0.009510 0.004705
12.53107 9.01215 10.08115 -0.001587 0.005210 -0.006100
3.09442 6.29608 2.46314 -0.000173 -0.006214 0.015061
3.31916 10.53719 0.60624 -0.001162 0.010392 -0.003684
12.25038 11.52274 12.64163 0.013781 0.008557 0.009637
7.76218 1.06428 10.20078 -0.003345 0.012106 0.011481
4.80259 3.83616 7.97610 0.006158 0.006828 0.000656
9.76536 5.77879 13.27331 0.000232 0.005480 0.003352
6.50711 8.45267 11.36119 -0.006359 0.000837 -0.011080
10.92375 2.79134 2.60800 -0.006634 0.001955 0.001119
11.94596 11.34844 5.04762 -0.003085 0.002540 0.001914
1.50619 1.26455 4.57295 0.004432 0.004747 0.002332
10.35503 13.37043 10.31587 0.004471 0.010804 0.000323
2.26741 3.70777 11.00263 0.001464 -0.002998 -0.006251
1.23093 1.01067 10.82808 -0.013337 0.015360 -0.003134
4.70396 4.46423 5.12420 -0.010584 -0.005746 0.000121
8.18091 7.47322 4.88116 0.000174 -0.000575 -0.000054
2.01823 8.14810 9.15084 -0.007530 0.003459 0.005021
5.92421 10.65380 9.37239 0.006700 0.005145 -0.003299
6.22331 1.43834 3.14731 0.013410 -0.004751 0.018949
10.52870 5.70016 9.01363 -0.005248 -0.001851 0.003615
13.04463 4.93953 5.20979 -0.007931 0.002238 0.000285
8.77507 10.92608 6.94262 0.002082 -0.007050 0.005569
10.24424 9.73673 2.72414 0.001029 -0.003781 -0.002182
1.35040 9.94816 11.91733 0.001924 -0.007070 0.001669
1.05334 5.30476 0.48176 0.001519 0.008577 0.004129
5.22892 10.41361 2.41176 0.003960 0.002450 -0.006418
5.39685 11.68632 4.53813 -0.000241 0.002292 0.000448
2.22514 9.29037 6.20497 -0.005313 0.003079 0.002981
2.07216 8.00443 4.08125 -0.005712 0.004404 0.000806
6.50709 11.64621 6.71279 -0.002076 0.013140 0.011736
7.52394 0.09975 7.73297 0.000452 -0.001944 -0.001678
3.61022 1.73461 8.50531 -0.003392 -0.000619 -0.002073
2.58560 13.22728 7.49046 0.018399 0.006982 0.005234
5.38414 6.21527 9.66810 0.003894 0.005552 -0.002850
8.93607 3.32541 11.86820 0.002013 -0.001021 0.005656
10.28707 7.73282 0.76651 -0.001019 0.010543 0.002244
12.02347 9.47908 0.85197 -0.009712 -0.000393 -0.004892
10.15087 11.52657 11.03282 0.005946 -0.009011 -0.001626
8.41988 9.77276 10.91280 0.009276 -0.003239 0.001503
1.24254 11.89081 0.10297 0.000916 0.001144 0.001326
1.80858 12.59127 2.41917 0.004466 -0.004384 0.000526
11.07674 13.13499 3.24543 -0.005108 0.003428 0.002783
10.51249 12.33731 0.97586 0.004199 0.003331 0.000850
1.47135 1.83978 7.60074 0.002731 0.002632 -0.001452
10.92550 12.28573 7.70550 0.001152 0.003841 0.003449
9.80655 1.12110 11.93378 -0.004826 -0.000602 0.000031
9.15565 1.90543 0.70229 0.000504 -0.000263 -0.006230
13.27846 2.69445 1.64185 -0.004994 -0.002399 -0.002272
0.48390 1.86405 12.88734 -0.004454 -0.001381 0.001160
8.95591 4.09531 1.18040 -0.003679 -0.000083 0.006734
7.04847 5.28070 2.23350 0.000990 -0.003458 -0.002878
8.49516 4.16342 6.12591 -0.001111 0.000351 -0.003465
10.39012 2.92484 5.06484 -0.010717 0.005381 -0.007195
7.25797 9.14568 7.21464 -0.011872 -0.004247 0.002040
3.14097 6.19393 7.17450 0.007147 0.005778 -0.002290
1.10901 10.20271 9.28087 0.005221 0.008927 0.006057
13.42249 12.20299 9.92356 0.003294 -0.009796 -0.000903
3.58881 0.31970 11.52371 -0.008002 -0.009921 -0.007694
4.75114 11.73560 11.01752 -0.002964 0.007091 0.004237
13.23555 3.38070 11.20556 0.010394 -0.015901 -0.016598
11.51003 3.44477 9.41611 -0.007381 -0.004085 0.008288
1.17296 5.03448 6.91481 -0.006325 -0.008364 0.010162
2.91190 4.40826 8.55808 0.005622 -0.000153 -0.006497
11.81785 7.33161 3.72255 0.007109 -0.005189 -0.007890
9.73641 8.46460 8.22428 0.003013 -0.001698 0.003599
7.79757 10.69726 2.45752 -0.002311 0.007165 0.005241
6.38048 12.59923 1.73221 0.008480 -0.005070 0.008154
7.87299 1.42244 5.00574 0.005438 -0.015018 -0.003597
9.29825 13.04891 5.74078 0.004064 0.001805 0.005672
4.03227 2.71085 3.05392 0.006264 0.004082 0.006118
2.85033 3.46668 0.98564 0.006545 -0.001720 0.007376
5.86967 1.53758 12.05305 -0.007225 -0.001564 0.000638
7.06932 0.85203 0.61698 0.008250 -0.004433 -0.004537
11.28705 6.65206 10.34935 0.005756 0.001601 0.001218
3.75642 2.88324 12.21636 -0.007519 -0.001350 0.002378
-----------------------------------------------------------------------------------
total drift: -0.028186 -0.015186 0.009866
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6376333975 eV
energy without entropy= -1428.6868501114 energy(sigma->0) = -1428.65403897
d Force = 0.3624479E-03[ 0.308E-03, 0.416E-03] d Energy = 0.3950208E-03-0.326E-04
d Force =-0.1575380E+01[-0.158E+01,-0.158E+01] d Ewald =-0.1575381E+01 0.569E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000395 1 .order -0.000362 -0.000416 -0.000308
(g-gl).g = 0.227E-02 g.g = 0.271E-02 gl.gl = 0.204E-02
g(Force) = 0.271E-02 g(Stress)= 0.000E+00 ortho =-0.288E-03
gamma = 1.11242
trial = 0.17433
opt step = 0.67186 (harmonic = 0.67186) maximal distance =0.00329643
next E = -1428.638041 (d E = -0.00080)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.8394483E-03 (-0.6468483E-01)
number of electron 692.0000090 magnetization
augmentation part 29.5062976 magnetization
free energy = -0.142863680147E+04 energy without entropy= -0.142868587631E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1094953E-02 (-0.1383896E-02)
number of electron 692.0000090 magnetization
augmentation part 29.5060191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9749
0.9749
free energy = -0.142863789643E+04 energy without entropy= -0.142868698521E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.6554712E-04 (-0.3727845E-04)
number of electron 692.0000090 magnetization
augmentation part 29.5062727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4832
0.9875 1.9788
free energy = -0.142863783088E+04 energy without entropy= -0.142868694142E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.9421201E-06 (-0.1581934E-04)
number of electron 692.0000090 magnetization
augmentation part 29.5062187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
2.2914 0.9419 0.9419
free energy = -0.142863783182E+04 energy without entropy= -0.142868687834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.1012711E-05 (-0.3057100E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5062187 magnetization
free energy = -0.142863783284E+04 energy without entropy= -0.142868692303E+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 -55.2421 3 -55.2607 4 -57.1738 5 -55.1066
6 -55.3102 7 -55.3259 8 -55.2103 9 -57.2494 10 -57.2697
11 -55.3644 12 -54.4468 13 -54.3276 14 -55.8761 15 -54.3810
16 -54.4983 17 -55.6840 18 -54.2609 19 -54.3629 20 -55.4086
21 -54.4160 22 -54.2556 23 -57.4339 24 -55.5443 25 -55.5405
26 -57.4753 27 -55.4428 28 -55.5492 29 -55.5171 30 -55.3653
31 -57.4152 32 -57.4560 33 -55.3321 34 -54.1349 35 -54.0871
36 -55.4444 37 -53.8930 38 -54.1549 39 -55.5882 40 -54.1553
41 -54.3226 42 -55.2709 43 -54.2826 44 -54.1431 45 -57.3191
46 -55.3484 47 -55.4294 48 -57.3143 49 -55.2965 50 -55.4974
51 -55.2724 52 -55.2183 53 -56.9589 54 -57.5081 55 -55.3872
56 -54.2183 57 -54.3071 58 -55.7164 59 -54.1933 60 -54.2903
61 -55.9955 62 -54.4027 63 -54.5748 64 -55.4186 65 -54.6792
66 -54.5227 67 -57.2333 68 -55.4086 69 -55.4066 70 -57.2952
71 -55.2472 72 -55.3497 73 -55.3982 74 -55.3276 75 -57.3347
76 -57.1812 77 -55.3220 78 -54.1854 79 -54.2363 80 -55.7622
81 -54.1482 82 -54.1986 83 -56.4654 84 -55.0533 85 -55.0479
86 -56.0608 87 -55.1938 88 -54.6327 89 -57.8840 90 -55.6140
91 -55.6192 92 -57.7295 93 -55.4254 94 -55.4542 95 -55.4366
96 -55.4162 97 -57.3611 98 -57.3053 99 -55.4592 100 -54.5566
101 -54.4439 102 -55.8789 103 -54.3268 104 -54.5338 105 -55.4767
106 -53.8055 107 -53.8659 108 -53.6675 109 -53.9928 110 -54.0615
111 -70.2774 112 -70.6306 113 -70.9169 114 -70.8831 115 -70.6993
116 -70.5774 117 -70.6081 118 -70.7013 119 -71.1999 120 -70.8057
121 -77.2620 122 -75.8459 123 -75.8169 124 -75.9482 125 -76.0042
126 -76.8729 127 -76.1057 128 -76.1976 129 -76.1557 130 -76.1588
131 -77.3092 132 -76.0960 133 -75.9493 134 -75.5401 135 -75.7647
136 -77.1925 137 -75.8631 138 -76.0272 139 -76.0199 140 -75.8857
141 -77.1516 142 -76.7027 143 -76.4522 144 -76.0756 145 -75.9935
146 -37.9631 147 -38.1136 148 -37.6306 149 -37.6341 150 -37.7543
151 -37.7752 152 -37.4761 153 -37.5161 154 -37.7491 155 -37.6528
156 -38.4144 157 -38.2223 158 -37.2951 159 -37.4151 160 -36.9624
161 -37.2887 162 -37.3452 163 -37.4361 164 -37.5877 165 -37.4523
166 -38.2983 167 -38.1325 168 -37.2521 169 -37.7274 170 -37.4180
171 -37.4451 172 -37.6320 173 -37.7301 174 -38.0358 175 -37.8696
176 -38.1787 177 -38.2746 178 -37.2791 179 -37.6846 180 -37.3769
181 -37.2073 182 -37.8802 183 -38.1221 184 -38.1969 185 -37.7505
186 -38.3388 187 -38.3652 188 -37.7151 189 -37.7556 190 -37.6101
191 -37.8191 192 -36.8971 193 -37.0632 194 -37.3494 195 -37.5872
196 -39.8567 197 -36.8200
E-fermi : -0.4051 XC(G=0): -7.3475 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9957 2.00000
2 -22.6626 2.00000
3 -22.6570 2.00000
4 -22.6308 2.00000
5 -22.6159 2.00000
6 -22.5820 2.00000
7 -22.5802 2.00000
8 -22.5379 2.00000
9 -22.4720 2.00000
10 -22.4459 2.00000
11 -22.4024 2.00000
12 -22.3987 2.00000
13 -22.3519 2.00000
14 -22.2953 2.00000
15 -22.2244 2.00000
16 -22.1074 2.00000
17 -22.0924 2.00000
18 -21.9834 2.00000
19 -21.9335 2.00000
20 -21.8938 2.00000
21 -21.8836 2.00000
22 -21.8672 2.00000
23 -21.7999 2.00000
24 -21.7382 2.00000
25 -21.4955 2.00000
26 -20.2784 2.00000
27 -19.9561 2.00000
28 -19.8919 2.00000
29 -19.8741 2.00000
30 -19.7753 2.00000
31 -19.7366 2.00000
32 -19.7344 2.00000
33 -19.6950 2.00000
34 -19.6475 2.00000
35 -19.3862 2.00000
36 -18.1646 2.00000
37 -18.1070 2.00000
38 -17.9788 2.00000
39 -17.9339 2.00000
40 -17.7562 2.00000
41 -17.2842 2.00000
42 -17.1325 2.00000
43 -17.1168 2.00000
44 -16.9793 2.00000
45 -16.9089 2.00000
46 -16.8506 2.00000
47 -16.7640 2.00000
48 -16.6900 2.00000
49 -16.5925 2.00000
50 -16.4141 2.00000
51 -16.0245 2.00000
52 -15.9578 2.00000
53 -15.8625 2.00000
54 -15.7570 2.00000
55 -15.6251 2.00000
56 -15.3672 2.00000
57 -15.2715 2.00000
58 -15.2568 2.00000
59 -15.0715 2.00000
60 -15.0133 2.00000
61 -14.9940 2.00000
62 -14.7853 2.00000
63 -14.7552 2.00000
64 -14.7249 2.00000
65 -14.4251 2.00000
66 -14.3410 2.00000
67 -14.2892 2.00000
68 -14.2235 2.00000
69 -14.1991 2.00000
70 -14.1787 2.00000
71 -14.0882 2.00000
72 -14.0311 2.00000
73 -13.9914 2.00000
74 -13.9693 2.00000
75 -13.9270 2.00000
76 -13.8693 2.00000
77 -13.7164 2.00000
78 -13.6544 2.00000
79 -13.4945 2.00000
80 -13.3909 2.00000
81 -13.0462 2.00000
82 -12.9247 2.00000
83 -12.8841 2.00000
84 -12.7921 2.00000
85 -12.6652 2.00000
86 -12.5696 2.00000
87 -12.5521 2.00000
88 -12.5096 2.00000
89 -12.4511 2.00000
90 -12.2903 2.00000
91 -12.1741 2.00000
92 -12.0031 2.00000
93 -11.9729 2.00000
94 -11.7482 2.00000
95 -11.7008 2.00000
96 -11.6235 2.00000
97 -11.4654 2.00000
98 -11.4520 2.00000
99 -11.3283 2.00000
100 -11.2118 2.00000
101 -11.1684 2.00000
102 -11.0736 2.00000
103 -11.0446 2.00000
104 -10.9941 2.00000
105 -10.9784 2.00000
106 -10.8991 2.00000
107 -10.8351 2.00000
108 -10.6934 2.00000
109 -10.6520 2.00000
110 -10.5728 2.00000
111 -10.5508 2.00000
112 -10.5335 2.00000
113 -10.4245 2.00000
114 -10.3804 2.00000
115 -10.3415 2.00000
116 -10.2713 2.00000
117 -10.2677 2.00000
118 -10.2048 2.00000
119 -10.1891 2.00000
120 -10.1075 2.00000
121 -10.0584 2.00000
122 -10.0076 2.00000
123 -9.9217 2.00000
124 -9.8033 2.00000
125 -9.7130 2.00000
126 -9.5751 2.00000
127 -9.4743 2.00000
128 -9.4197 2.00000
129 -9.3309 2.00000
130 -9.2197 2.00000
131 -9.1732 2.00000
132 -9.1158 2.00000
133 -9.0967 2.00000
134 -9.0437 2.00000
135 -8.9536 2.00000
136 -8.8638 2.00000
137 -8.8206 2.00000
138 -8.8030 2.00000
139 -8.7898 2.00000
140 -8.7113 2.00000
141 -8.6993 2.00000
142 -8.4669 2.00000
143 -8.4017 2.00000
144 -8.3517 2.00000
145 -8.2873 2.00000
146 -8.1428 2.00000
147 -8.1080 2.00000
148 -8.0834 2.00000
149 -8.0116 2.00000
150 -7.9044 2.00000
151 -7.8641 2.00000
152 -7.8460 2.00000
153 -7.7979 2.00000
154 -7.7837 2.00000
155 -7.7100 2.00000
156 -7.6720 2.00000
157 -7.6271 2.00000
158 -7.5766 2.00000
159 -7.5299 2.00000
160 -7.4257 2.00000
161 -7.3923 2.00000
162 -7.3460 2.00000
163 -7.2986 2.00000
164 -7.2167 2.00000
165 -7.1966 2.00000
166 -7.1597 2.00000
167 -7.1439 2.00000
168 -7.1220 2.00000
169 -7.1168 2.00000
170 -7.0993 2.00000
171 -7.0558 2.00000
172 -7.0338 2.00000
173 -7.0226 2.00000
174 -7.0045 2.00000
175 -6.9642 2.00000
176 -6.9369 2.00000
177 -6.9136 2.00000
178 -6.8904 2.00000
179 -6.8556 2.00000
180 -6.8228 2.00000
181 -6.8142 2.00000
182 -6.7974 2.00000
183 -6.7494 2.00000
184 -6.7420 2.00000
185 -6.6909 2.00000
186 -6.6876 2.00000
187 -6.6626 2.00000
188 -6.6387 2.00000
189 -6.5908 2.00000
190 -6.5707 2.00000
191 -6.5241 2.00000
192 -6.4790 2.00000
193 -6.4598 2.00000
194 -6.4396 2.00000
195 -6.3990 2.00000
196 -6.3829 2.00000
197 -6.3777 2.00000
198 -6.3555 2.00000
199 -6.3365 2.00000
200 -6.2953 2.00000
201 -6.2696 2.00000
202 -6.2258 2.00000
203 -6.1960 2.00000
204 -6.1816 2.00000
205 -6.1463 2.00000
206 -6.1295 2.00000
207 -6.1059 2.00000
208 -6.0970 2.00000
209 -6.0526 2.00000
210 -6.0240 2.00000
211 -6.0043 2.00000
212 -5.9940 2.00000
213 -5.9519 2.00000
214 -5.9440 2.00000
215 -5.9200 2.00000
216 -5.9058 2.00000
217 -5.8910 2.00000
218 -5.8703 2.00000
219 -5.8512 2.00000
220 -5.8305 2.00000
221 -5.7979 2.00000
222 -5.7699 2.00000
223 -5.7553 2.00000
224 -5.7129 2.00000
225 -5.6928 2.00000
226 -5.6837 2.00000
227 -5.6381 2.00000
228 -5.6176 2.00000
229 -5.5791 2.00000
230 -5.5534 2.00000
231 -5.5332 2.00000
232 -5.5216 2.00000
233 -5.5165 2.00000
234 -5.4609 2.00000
235 -5.4470 2.00000
236 -5.4010 2.00000
237 -5.3787 2.00000
238 -5.3567 2.00000
239 -5.3270 2.00000
240 -5.3086 2.00000
241 -5.2855 2.00000
242 -5.2566 2.00000
243 -5.2423 2.00000
244 -5.2068 2.00000
245 -5.1941 2.00000
246 -5.1803 2.00000
247 -5.1210 2.00000
248 -5.1043 2.00000
249 -5.0931 2.00000
250 -5.0802 2.00000
251 -5.0573 2.00000
252 -5.0114 2.00000
253 -4.9807 2.00000
254 -4.9641 2.00000
255 -4.9416 2.00000
256 -4.9214 2.00000
257 -4.8549 2.00000
258 -4.8434 2.00000
259 -4.8169 2.00000
260 -4.7846 2.00000
261 -4.7681 2.00000
262 -4.7408 2.00000
263 -4.6945 2.00000
264 -4.6408 2.00000
265 -4.6281 2.00000
266 -4.5605 2.00000
267 -4.4904 2.00000
268 -4.3999 2.00000
269 -4.3445 2.00000
270 -4.3159 2.00000
271 -4.2951 2.00000
272 -4.1455 2.00000
273 -4.1435 2.00000
274 -4.1111 2.00000
275 -4.0809 2.00000
276 -3.9915 2.00000
277 -3.9906 2.00000
278 -3.8663 2.00000
279 -3.8139 2.00000
280 -3.7107 2.00000
281 -3.6058 2.00000
282 -3.5632 2.00000
283 -3.4511 2.00000
284 -3.4440 2.00000
285 -3.4251 2.00000
286 -3.4102 2.00000
287 -3.2737 2.00000
288 -3.1391 2.00000
289 -3.0614 2.00000
290 -2.9875 2.00000
291 -2.9347 2.00000
292 -2.9099 2.00000
293 -2.8737 2.00000
294 -2.8704 2.00000
295 -2.8502 2.00000
296 -2.8146 2.00000
297 -2.7847 2.00000
298 -2.7556 2.00000
299 -2.7442 2.00000
300 -2.6821 2.00000
301 -2.6406 2.00000
302 -2.6318 2.00000
303 -2.6048 2.00000
304 -2.5644 2.00000
305 -2.5174 2.00000
306 -2.4973 2.00000
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309 -2.3802 2.00000
310 -2.3752 2.00000
311 -2.3583 2.00000
312 -2.3239 2.00000
313 -2.3029 2.00000
314 -2.2946 2.00000
315 -2.2370 2.00000
316 -2.2219 2.00000
317 -2.1901 2.00000
318 -2.0751 2.00000
319 -1.9919 2.00000
320 -1.9430 2.00000
321 -1.8984 2.00000
322 -1.8679 2.00000
323 -1.8516 2.00000
324 -1.8199 2.00000
325 -1.8106 2.00000
326 -1.7936 2.00000
327 -1.7788 2.00000
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330 -1.6484 2.00000
331 -1.6416 2.00000
332 -1.5645 2.00000
333 -1.5575 2.00000
334 -1.5109 2.00000
335 -1.5036 2.00000
336 -1.4737 2.00000
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338 -1.4147 2.00000
339 -1.3917 2.00000
340 -1.3217 2.00000
341 -1.2127 2.00000
342 -0.9000 2.00259
343 -0.7288 2.04443
344 -0.6538 2.07081
345 -0.5638 1.97664
346 -0.5412 1.90552
347 0.4870 -0.00000
348 0.5845 -0.00000
349 0.7844 -0.00000
350 0.8435 -0.00000
351 1.0174 -0.00000
352 1.1482 -0.00000
353 1.5982 -0.00000
354 1.6194 -0.00000
355 1.7677 -0.00000
356 1.7917 -0.00000
357 1.8433 -0.00000
358 1.9080 -0.00000
359 1.9246 -0.00000
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361 2.1745 -0.00000
362 2.6791 -0.00000
363 2.9198 -0.00000
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367 3.1686 -0.00000
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381 3.8108 -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
9.122 -4.355 -0.451 -0.032 -0.311 -0.105 -0.004 -0.069
-4.355 2.231 0.285 0.053 0.238 0.067 0.003 0.045
-0.451 0.285 1.889 -0.198 0.244 0.204 -0.039 0.034
-0.032 0.053 -0.198 1.398 0.210 -0.039 0.119 0.027
-0.311 0.238 0.244 0.210 1.525 0.034 0.028 0.130
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-0.069 0.045 0.034 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 -3787.89023 175.27494 -2977.41226 -177.64651 2251.36854 1132.71919
Hartree 6035.99236 9711.49047 6521.51112 -304.38314 1148.74826 218.42660
E(xc) -2772.50870 -2774.10835 -2772.05718 1.00208 5.77243 4.90212
Local -10881.31460-18606.12293-12232.65512 508.92980 -3329.36509 -1271.34638
n-local -1259.79220 -1258.57448 -1257.74523 -8.23075 0.11674 -5.20606
augment 137.12418 139.36230 140.81969 -0.35687 2.28645 0.23786
Kinetic 11612.20530 11699.63976 11662.25027 -16.96168 -80.38961 -75.40395
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3695151 -17.2239112 -19.4743438 2.3529257 -1.4622850 4.3293764
in kB -13.2846747 -11.2331618 -12.7008582 1.5345408 -0.9536791 2.8235506
external PRESSURE = -12.4062316 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.100E+02 0.378E+01 0.595E+02 0.902E-12 -.146E-12 0.892E-12 -.100E+02 -.379E+01 -.594E+02 -.408E-02 -.109E-01 -.629E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61587 6.01590 11.87462 0.005236 -0.015473 0.011325
0.30696 6.71969 12.47500 -0.010995 0.012357 -0.008867
0.39038 7.99407 11.89508 -0.017370 -0.009312 -0.010069
12.77927 8.10573 10.86500 0.011007 0.009693 -0.009024
1.31068 8.94106 12.32893 -0.010643 0.015857 -0.011898
2.12051 8.53072 13.38087 0.021468 -0.012009 0.020552
2.04791 7.24907 0.47516 0.001099 0.003316 0.001645
1.14586 6.29151 0.02738 0.010579 -0.018974 0.013598
2.89429 7.22477 1.69569 -0.002912 -0.018797 0.013011
3.01162 9.36464 0.75163 0.005042 0.027661 -0.014017
3.65710 9.12773 3.12088 -0.014199 -0.012205 -0.022542
4.59386 10.15058 3.25525 0.005625 -0.000097 -0.020034
4.68417 10.86956 4.44848 0.038511 0.023643 -0.023222
3.83147 10.54370 5.49962 -0.004870 0.028113 0.074960
2.90071 9.50505 5.37560 -0.039060 -0.019025 0.022846
2.81300 8.79773 4.19082 0.005228 -0.005215 -0.025790
4.47488 12.35059 7.01880 0.016969 0.029799 0.015436
5.86342 12.45216 7.05887 -0.019170 0.016072 -0.001224
6.44121 0.04280 7.63835 -0.003287 0.001492 0.004044
5.62819 1.04988 8.16199 -0.003404 -0.023598 -0.017548
4.23608 0.95400 8.07868 -0.016771 0.017439 0.012653
3.66394 13.37189 7.50358 0.019566 -0.028892 -0.020978
7.17914 2.07902 9.85845 -0.000686 -0.005501 -0.006170
7.30015 3.45184 10.42215 -0.008945 -0.015802 -0.012806
6.34392 4.26395 9.80431 -0.005607 0.032825 0.012305
5.65581 3.46321 8.76992 0.009968 -0.025359 -0.003518
6.14410 5.59830 10.14558 0.000176 -0.015576 -0.014425
7.01869 6.08499 11.10871 0.008582 0.030461 0.013500
7.99455 5.28111 11.70289 0.003171 -0.046361 -0.015022
8.16044 3.93288 11.40246 0.011420 0.033967 0.032243
8.84892 6.13823 12.55241 -0.007857 0.019926 -0.006203
7.21589 7.48132 11.58229 -0.015686 0.005405 -0.004272
9.26703 8.60000 12.53805 0.024319 -0.008833 -0.005080
10.26470 8.54527 0.04718 0.010860 0.011495 0.012390
11.25133 9.52182 0.08460 0.012876 0.009342 0.005384
11.22360 10.57659 12.64635 -0.008333 -0.004793 -0.014027
10.19396 10.67635 11.71076 0.007627 -0.000942 -0.010332
9.21855 9.68639 11.64912 -0.003470 0.003637 -0.000710
12.57662 12.02363 0.42452 -0.002583 0.001416 -0.015688
0.44585 12.15435 0.79829 0.008137 0.004044 0.014722
0.76602 12.55691 2.10073 -0.017339 -0.002205 0.010412
13.20695 12.86117 2.99287 0.003139 0.003227 -0.024163
11.87295 12.83921 2.56255 -0.002443 -0.010214 0.003156
11.55200 12.40624 1.29220 0.004210 0.004035 0.007300
12.55449 12.38259 5.28734 0.001685 -0.010268 0.000683
12.60798 13.09894 6.56718 -0.000192 0.005633 -0.007294
0.18961 0.48284 6.49977 0.000457 -0.008127 -0.012852
0.67435 0.53136 5.07586 0.003250 -0.000440 -0.012636
0.60740 1.17668 7.63222 0.013027 0.007653 -0.004789
13.30966 0.97263 8.78138 -0.022044 -0.001738 0.019477
12.14798 0.20507 8.76075 0.010989 -0.001326 -0.020489
11.78491 12.95732 7.67279 -0.001309 0.007926 0.010040
11.45776 0.30736 10.05873 -0.009327 -0.004259 0.005092
0.04290 1.49965 10.19457 0.013616 -0.014025 -0.001401
11.92227 1.48190 12.21347 -0.009426 0.000063 0.019049
10.57198 1.49492 12.61072 -0.008253 0.003440 -0.009206
10.20363 1.94328 0.40766 0.000600 0.005030 -0.001276
11.17326 2.41103 1.29612 0.000071 0.001686 0.008397
12.51948 2.37460 0.92454 0.010836 0.000428 -0.011704
12.89522 1.90233 13.14015 -0.006658 -0.000462 -0.012884
9.77648 3.40869 3.05703 -0.002393 0.007393 0.004564
8.82771 4.05764 2.25887 -0.003048 0.002734 -0.002226
7.76429 4.74235 2.85542 -0.009412 -0.000239 0.004111
7.63609 4.78335 4.24277 0.032227 -0.013761 -0.020748
8.58139 4.11788 5.03705 -0.002091 -0.005658 0.006855
9.63932 3.43052 4.45393 -0.004265 0.005980 -0.011490
5.40366 5.41235 5.41307 -0.003416 -0.003909 -0.007806
5.12858 6.55575 6.35907 0.009040 -0.012863 -0.017141
6.23836 7.40947 6.34616 -0.000891 0.029846 0.024608
7.18377 6.91687 5.32045 -0.004188 -0.005139 0.004457
6.38277 8.49447 7.20929 0.025582 -0.019039 -0.043379
5.31255 8.70654 8.06615 -0.012518 -0.004962 0.005821
4.15938 7.92031 8.03042 -0.018916 -0.016106 -0.015998
4.03544 6.81212 7.18786 -0.008096 0.011279 0.017995
3.15519 8.54861 8.93719 0.010417 0.023072 0.001862
5.11214 9.81090 9.03428 -0.001047 0.031997 0.026476
3.05081 10.84587 10.00479 -0.022080 0.001591 -0.005659
1.68649 11.00359 9.73546 -0.002820 0.000055 -0.001769
1.02040 12.17625 10.08477 -0.018602 0.001788 -0.005331
1.72531 13.25703 10.62260 0.027918 -0.015467 0.008461
3.05549 13.05672 11.00910 0.003763 -0.005588 0.001060
3.70995 11.85716 10.72660 0.009028 -0.018061 -0.007641
1.49718 3.64712 10.03666 0.014287 -0.017972 0.011493
0.09409 3.07512 10.19515 0.005529 0.026441 0.005260
12.56710 3.60896 9.21007 -0.001963 -0.011639 0.012888
12.96237 4.33027 8.13509 0.011456 0.013375 -0.015064
0.90094 4.55179 7.85319 -0.016296 -0.015124 0.003787
1.85927 4.19667 8.73867 0.002452 -0.002842 0.014092
11.07985 5.90766 7.93437 0.002409 0.003146 -0.003745
10.87286 7.03687 7.02130 -0.023636 0.037465 0.007949
11.51446 6.75316 5.80728 0.016302 -0.019501 -0.013879
12.29830 5.50429 5.99051 -0.010202 0.009031 -0.011282
11.38833 7.58082 4.69340 -0.003986 -0.001387 0.011998
10.63173 8.72846 4.91015 0.006577 -0.014041 -0.014140
10.10940 9.05850 6.16238 -0.008500 0.004714 0.020848
10.18887 8.22042 7.26298 -0.003915 -0.017017 0.012163
9.33135 10.30707 6.03898 0.010185 0.005587 -0.018978
10.09980 9.71422 3.93198 -0.005013 0.006632 -0.011725
8.61783 11.74519 4.15635 -0.014646 -0.010398 -0.008741
7.82345 11.63623 3.01066 0.001944 0.000613 -0.003266
7.03591 12.71104 2.59626 -0.006397 0.012727 -0.006700
7.04461 0.36145 3.34096 0.038653 -0.023233 0.021380
7.88340 0.48366 4.45497 -0.010702 0.002655 -0.020836
8.66925 12.95699 4.85749 0.025652 -0.001153 0.037211
5.59687 1.72596 1.94866 0.012784 -0.003786 -0.001400
4.41425 2.46118 2.06315 -0.024419 0.016498 0.027479
3.76578 2.87762 0.90363 0.015020 -0.014186 -0.017320
4.27891 2.55425 13.11441 -0.017203 0.016900 -0.013413
5.45788 1.81494 13.02437 -0.001425 -0.006495 -0.003031
6.13644 1.40687 0.70095 0.014395 -0.013890 0.006679
12.07155 6.90673 10.95996 0.007436 0.002188 0.007057
3.39068 8.54435 1.84932 0.024615 0.032583 0.058202
6.18438 2.16169 8.84952 0.006248 0.003998 -0.000764
8.41311 7.47537 12.34147 0.009243 0.010575 -0.007924
13.38718 13.07812 4.39104 -0.001681 0.000211 0.002164
12.28027 1.06070 10.89778 -0.011933 0.008424 0.000235
6.71526 5.66360 4.90359 0.001555 0.002931 -0.001703
3.75460 9.71981 9.46980 -0.012784 0.002479 0.003227
12.04378 5.07031 7.33648 0.010119 -0.006654 0.007453
9.30758 10.62324 4.67618 0.013465 -0.011652 0.011357
3.79743 11.17561 6.71879 -0.023970 -0.030105 -0.019260
12.19835 4.89053 12.11780 0.000675 0.002344 -0.001093
12.53102 9.01139 10.08114 0.004204 -0.024805 0.018721
3.09384 6.29724 2.46551 -0.001970 0.013389 -0.000171
3.31924 10.53749 0.60670 -0.006086 -0.013195 0.002381
12.25065 11.52300 12.64156 0.010433 0.001156 0.001137
7.76133 1.06461 10.20203 0.003520 0.003734 0.016539
4.80327 3.83619 7.97542 0.009402 0.011798 0.005475
9.76612 5.77969 13.27339 0.005874 -0.003289 0.007508
6.50892 8.45273 11.35880 -0.004967 -0.003336 -0.010680
10.92320 2.79196 2.60737 -0.008803 -0.000909 -0.006855
11.94535 11.34864 5.04715 -0.001119 0.004048 0.002386
1.50646 1.26400 4.57261 -0.008307 -0.006209 0.009846
10.35481 13.37058 10.31579 -0.001303 0.009123 0.000556
2.26887 3.70612 11.00093 -0.013106 -0.001794 -0.028739
1.23002 1.00996 10.82787 -0.022139 0.034539 -0.002424
4.70363 4.46426 5.12405 -0.001642 0.007340 0.004029
8.18142 7.47271 4.88151 -0.015499 -0.004620 0.007487
2.01671 8.14827 9.15057 -0.007224 -0.003522 0.002660
5.92243 10.65434 9.37131 0.001291 -0.011258 -0.012498
6.22568 1.43826 3.14708 -0.018003 0.028982 0.004770
10.52893 5.69960 9.01400 -0.009816 -0.001517 0.012127
13.04362 4.93961 5.20967 0.004199 -0.005528 -0.010751
8.77504 10.92516 6.94311 -0.002949 -0.003968 0.016409
10.24429 9.73607 2.72431 -0.000967 -0.004344 0.021399
1.35064 9.94748 11.91710 0.002735 -0.007737 0.002207
1.05398 5.30497 0.48343 -0.000906 0.013036 0.000080
5.22876 10.41438 2.41237 0.004521 0.002086 -0.005696
5.39797 11.68748 4.53824 -0.020313 -0.019162 -0.000411
2.22488 9.29245 6.20567 0.019264 0.012493 -0.022894
2.07144 8.00687 4.08171 -0.009356 0.000489 0.002950
6.50764 11.64651 6.71323 0.002977 0.009155 0.011179
7.52387 0.09941 7.73387 0.017220 0.001639 0.000794
3.61035 1.73439 8.50600 0.000713 -0.003919 -0.005261
2.58606 13.22808 7.48988 0.018242 0.007473 0.006956
5.38559 6.21552 9.66628 0.008547 0.006020 0.004003
8.93652 3.32572 11.86930 -0.009066 0.001759 -0.001559
10.28647 7.73394 0.76655 -0.002107 0.002472 0.007640
12.02329 9.47939 0.85230 -0.017723 -0.001133 -0.011382
10.15276 11.52584 11.03112 0.005312 -0.013274 0.002564
8.42191 9.77271 10.91136 0.000925 -0.004860 -0.006042
1.24235 11.89006 0.10276 0.000660 0.000922 -0.000330
1.80799 12.58987 2.41910 0.015637 -0.003027 0.002362
11.07672 13.13467 3.24494 -0.007244 0.005159 0.002428
10.51216 12.33731 0.97555 0.005187 0.003086 -0.000832
1.47100 1.83960 7.60039 -0.000631 -0.001331 -0.000349
10.92509 12.28563 7.70507 -0.000660 0.002876 0.003059
9.80641 1.12111 11.93324 -0.006184 -0.000263 0.000056
9.15490 1.90610 0.70115 -0.003402 -0.001430 -0.004495
13.27781 2.69453 1.64134 -0.008113 -0.003387 -0.001412
0.48317 1.86368 12.88733 0.002211 -0.001054 0.001044
8.95501 4.09605 1.17983 -0.003396 -0.000808 0.012297
7.04744 5.28075 2.23348 0.001969 -0.002881 -0.004699
8.49491 4.16329 6.12524 -0.001039 0.001095 -0.002571
10.39002 2.92523 5.06425 -0.011463 0.005365 -0.006609
7.25726 9.14557 7.21420 -0.018948 -0.004846 0.006601
3.14036 6.19400 7.17421 -0.001646 -0.002824 -0.003908
1.10823 10.20371 9.27996 -0.001213 -0.006875 -0.000038
13.42157 12.20316 9.92315 0.014306 -0.012327 0.000081
3.58846 0.31998 11.52283 -0.012356 -0.010774 -0.008610
4.75011 11.73654 11.01702 -0.003294 0.005319 0.003257
13.23671 3.38072 11.20526 0.009725 -0.014624 -0.015520
11.51020 3.44460 9.41658 0.002606 -0.001172 0.003896
1.17259 5.03419 6.91425 -0.002036 0.002624 -0.011525
2.91226 4.40721 8.55609 0.002805 -0.001307 -0.006787
11.81810 7.33141 3.72281 0.004330 -0.003997 -0.001303
9.73678 8.46418 8.22554 0.012184 -0.004588 -0.017471
7.79697 10.69738 2.45828 -0.000912 -0.004600 -0.000188
6.38128 12.59919 1.73291 0.007510 -0.006518 0.006311
7.87359 1.42220 5.00570 0.006921 -0.003393 0.006209
9.29807 13.04888 5.74132 -0.005481 -0.000879 -0.009580
4.03421 2.71095 3.05525 0.013464 0.000820 -0.006750
2.85133 3.46605 0.98749 -0.013665 0.012686 0.010462
5.86793 1.53593 12.05384 -0.002682 -0.002614 -0.012151
7.06938 0.85074 0.61678 -0.004505 0.004159 -0.004504
11.28840 6.65103 10.35039 -0.009188 -0.004726 -0.009496
3.75593 2.88304 12.21772 -0.000495 -0.008849 0.016828
-----------------------------------------------------------------------------------
total drift: -0.021317 -0.015850 0.025666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6378328353 eV
energy without entropy= -1428.6869230336 energy(sigma->0) = -1428.65419623
d Force = 0.1765702E-03[-0.527E-03, 0.880E-03] d Energy = 0.1994379E-03-0.229E-04
d Force =-0.4495727E+01[-0.450E+01,-0.450E+01] d Ewald =-0.4495729E+01 0.155E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.5094167E-04 (-0.9091679E-02)
number of electron 692.0000090 magnetization
augmentation part 29.5057980 magnetization
free energy = -0.142863778088E+04 energy without entropy= -0.142868688717E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1505402E-03 (-0.1957763E-03)
number of electron 692.0000090 magnetization
augmentation part 29.5059123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9397
0.9397
free energy = -0.142863793142E+04 energy without entropy= -0.142868704998E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1150345E-04 (-0.5207232E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5057978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
1.0042 1.8838
free energy = -0.142863791992E+04 energy without entropy= -0.142868701362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.9902069E-06 (-0.2211330E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5057978 magnetization
free energy = -0.142863791893E+04 energy without entropy= -0.142868703618E+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 -55.2426 3 -55.2606 4 -57.1723 5 -55.1067
6 -55.3103 7 -55.3259 8 -55.2107 9 -57.2490 10 -57.2694
11 -55.3635 12 -54.4463 13 -54.3273 14 -55.8765 15 -54.3799
16 -54.4976 17 -55.6852 18 -54.2625 19 -54.3644 20 -55.4097
21 -54.4171 22 -54.2569 23 -57.4340 24 -55.5445 25 -55.5402
26 -57.4753 27 -55.4424 28 -55.5493 29 -55.5166 30 -55.3650
31 -57.4152 32 -57.4566 33 -55.3324 34 -54.1353 35 -54.0872
36 -55.4446 37 -53.8937 38 -54.1556 39 -55.5887 40 -54.1556
41 -54.3226 42 -55.2707 43 -54.2826 44 -54.1431 45 -57.3189
46 -55.3482 47 -55.4291 48 -57.3137 49 -55.2965 50 -55.4973
51 -55.2722 52 -55.2181 53 -56.9593 54 -57.5077 55 -55.3875
56 -54.2189 57 -54.3075 58 -55.7168 59 -54.1933 60 -54.2904
61 -55.9955 62 -54.4028 63 -54.5751 64 -55.4188 65 -54.6792
66 -54.5226 67 -57.2329 68 -55.4084 69 -55.4059 70 -57.2943
71 -55.2466 72 -55.3495 73 -55.3976 74 -55.3278 75 -57.3350
76 -57.1816 77 -55.3230 78 -54.1869 79 -54.2378 80 -55.7631
81 -54.1491 82 -54.1993 83 -56.4639 84 -55.0525 85 -55.0470
86 -56.0602 87 -55.1939 88 -54.6325 89 -57.8842 90 -55.6143
91 -55.6197 92 -57.7305 93 -55.4252 94 -55.4542 95 -55.4370
96 -55.4160 97 -57.3616 98 -57.3047 99 -55.4603 100 -54.5578
101 -54.4452 102 -55.8795 103 -54.3287 104 -54.5351 105 -55.4767
106 -53.8053 107 -53.8659 108 -53.6669 109 -53.9931 110 -54.0614
111 -70.2752 112 -70.6287 113 -70.9173 114 -70.8834 115 -70.6984
116 -70.5775 117 -70.6073 118 -70.7024 119 -71.2006 120 -70.8060
121 -77.2612 122 -75.8472 123 -75.8162 124 -75.9490 125 -76.0052
126 -76.8735 127 -76.1054 128 -76.1974 129 -76.1556 130 -76.1590
131 -77.3086 132 -76.0961 133 -75.9495 134 -75.5407 135 -75.7639
136 -77.1917 137 -75.8631 138 -76.0268 139 -76.0204 140 -75.8862
141 -77.1505 142 -76.7026 143 -76.4526 144 -76.0760 145 -75.9928
146 -37.9634 147 -38.1146 148 -37.6309 149 -37.6365 150 -37.7577
151 -37.7744 152 -37.4763 153 -37.5156 154 -37.7507 155 -37.6532
156 -38.4142 157 -38.2230 158 -37.2939 159 -37.4160 160 -36.9630
161 -37.2879 162 -37.3448 163 -37.4354 164 -37.5881 165 -37.4518
166 -38.2988 167 -38.1323 168 -37.2524 169 -37.7267 170 -37.4179
171 -37.4444 172 -37.6322 173 -37.7303 174 -38.0364 175 -37.8694
176 -38.1792 177 -38.2727 178 -37.2774 179 -37.6860 180 -37.3771
181 -37.2076 182 -37.8794 183 -38.1225 184 -38.1940 185 -37.7506
186 -38.3388 187 -38.3674 188 -37.7142 189 -37.7561 190 -37.6088
191 -37.8220 192 -36.8986 193 -37.0603 194 -37.3482 195 -37.5884
196 -39.8539 197 -36.8220
E-fermi : -0.4052 XC(G=0): -7.3475 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9952 2.00000
2 -22.6615 2.00000
3 -22.6562 2.00000
4 -22.6305 2.00000
5 -22.6159 2.00000
6 -22.5818 2.00000
7 -22.5779 2.00000
8 -22.5380 2.00000
9 -22.4714 2.00000
10 -22.4459 2.00000
11 -22.4026 2.00000
12 -22.3993 2.00000
13 -22.3527 2.00000
14 -22.2948 2.00000
15 -22.2251 2.00000
16 -22.1069 2.00000
17 -22.0923 2.00000
18 -21.9836 2.00000
19 -21.9343 2.00000
20 -21.8959 2.00000
21 -21.8844 2.00000
22 -21.8678 2.00000
23 -21.7997 2.00000
24 -21.7398 2.00000
25 -21.4962 2.00000
26 -20.2785 2.00000
27 -19.9560 2.00000
28 -19.8920 2.00000
29 -19.8745 2.00000
30 -19.7747 2.00000
31 -19.7359 2.00000
32 -19.7334 2.00000
33 -19.6950 2.00000
34 -19.6488 2.00000
35 -19.3849 2.00000
36 -18.1643 2.00000
37 -18.1065 2.00000
38 -17.9785 2.00000
39 -17.9331 2.00000
40 -17.7558 2.00000
41 -17.2837 2.00000
42 -17.1325 2.00000
43 -17.1167 2.00000
44 -16.9791 2.00000
45 -16.9080 2.00000
46 -16.8497 2.00000
47 -16.7640 2.00000
48 -16.6898 2.00000
49 -16.5923 2.00000
50 -16.4125 2.00000
51 -16.0239 2.00000
52 -15.9575 2.00000
53 -15.8622 2.00000
54 -15.7566 2.00000
55 -15.6247 2.00000
56 -15.3664 2.00000
57 -15.2719 2.00000
58 -15.2564 2.00000
59 -15.0707 2.00000
60 -15.0128 2.00000
61 -14.9932 2.00000
62 -14.7852 2.00000
63 -14.7553 2.00000
64 -14.7250 2.00000
65 -14.4248 2.00000
66 -14.3408 2.00000
67 -14.2892 2.00000
68 -14.2230 2.00000
69 -14.1988 2.00000
70 -14.1786 2.00000
71 -14.0882 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 -3787.66174 174.30801 -2978.35758 -178.42331 2252.00412 1132.19945
Hartree 6035.95702 9710.42405 6520.97119 -304.90297 1149.10719 218.17037
E(xc) -2772.49141 -2774.09170 -2772.04362 1.00110 5.77397 4.90094
Local -10881.51192-18604.05497-12231.24426 510.21368 -3330.32393 -1270.59919
n-local -1259.77151 -1258.55041 -1257.72867 -8.23248 0.11857 -5.20320
augment 137.12390 139.36342 140.82337 -0.35749 2.28648 0.23841
Kinetic 11612.07379 11699.45855 11662.24081 -16.94213 -80.45780 -75.39946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4674887 -17.3286601 -19.5243823 2.3564097 -1.4914022 4.3073177
in kB -13.3485716 -11.3014774 -12.7334925 1.5368130 -0.9726689 2.8091643
external PRESSURE = -12.4611805 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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0.322E+02 -.254E+02 0.333E+02 -.324E+02 0.301E+02 -.370E+02 0.262E+00 -.469E+01 0.370E+01 0.320E-03 -.384E-04 0.256E-03
0.404E+02 -.272E+02 0.349E+02 -.447E+02 0.278E+02 -.389E+02 0.436E+01 -.570E+00 0.396E+01 -.590E-04 0.409E-04 0.480E-04
-.562E+02 0.225E+01 0.161E+02 0.605E+02 -.365E+01 -.198E+02 -.433E+01 0.140E+01 0.370E+01 -.520E-03 -.604E-04 -.825E-04
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0.454E+02 -.289E+02 -.232E+02 -.497E+02 0.304E+02 0.268E+02 0.431E+01 -.157E+01 -.357E+01 0.428E-03 0.336E-04 -.277E-03
0.752E+02 -.221E+01 0.975E+01 -.807E+02 0.184E+01 -.114E+02 0.559E+01 0.377E+00 0.167E+01 0.504E-03 -.155E-03 -.393E-03
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0.481E+02 0.329E+02 -.629E+01 -.528E+02 -.365E+02 0.653E+01 0.466E+01 0.364E+01 -.232E+00 0.273E-04 -.403E-04 0.808E-04
0.652E+02 0.178E+02 0.126E+02 -.694E+02 -.200E+02 -.164E+02 0.417E+01 0.218E+01 0.376E+01 0.345E-03 -.167E-03 -.523E-05
0.652E+02 0.121E+02 -.873E+01 -.708E+02 -.123E+02 0.103E+02 0.557E+01 0.227E+00 -.155E+01 0.503E-03 -.636E-04 -.202E-03
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0.116E+02 -.731E+01 0.424E+02 -.108E+02 0.761E+01 -.482E+02 -.741E+00 -.305E+00 0.587E+01 0.276E-03 0.870E-04 -.297E-04
0.484E+02 -.340E+02 0.473E+02 -.522E+02 0.368E+02 -.506E+02 0.384E+01 -.285E+01 0.330E+01 0.600E-04 0.410E-03 -.491E-04
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0.554E+02 0.321E+02 0.177E+02 -.603E+02 -.355E+02 -.178E+02 0.485E+01 0.338E+01 0.793E-01 -.183E-03 -.525E-04 0.430E-04
0.416E+02 0.311E+02 0.383E+02 -.448E+02 -.356E+02 -.407E+02 0.324E+01 0.444E+01 0.242E+01 -.247E-03 0.138E-03 0.829E-04
0.478E+02 0.297E+02 0.110E+02 -.536E+02 -.298E+02 -.118E+02 0.588E+01 0.119E-01 0.838E+00 -.364E-03 0.897E-04 0.190E-03
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0.619E+01 -.262E+02 -.577E+02 -.787E+01 0.278E+02 0.628E+02 0.169E+01 -.168E+01 -.516E+01 0.673E-04 -.237E-03 -.482E-04
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0.241E+02 -.179E+02 -.567E+02 -.265E+02 0.192E+02 0.619E+02 0.241E+01 -.137E+01 -.521E+01 0.191E-04 0.362E-04 0.214E-03
0.229E+02 0.500E+02 0.551E+02 -.230E+02 -.550E+02 -.581E+02 0.782E-01 0.504E+01 0.300E+01 0.144E-03 -.313E-03 -.235E-03
0.381E+02 0.214E+02 0.617E+02 -.416E+02 -.220E+02 -.663E+02 0.352E+01 0.610E+00 0.463E+01 0.748E-04 -.716E-03 -.396E-03
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0.378E+02 -.163E+02 -.446E+02 -.398E+02 0.176E+02 0.500E+02 0.205E+01 -.137E+01 -.535E+01 -.574E-03 0.283E-03 0.560E-03
0.442E+02 -.301E+02 -.178E+02 -.490E+02 0.333E+02 0.183E+02 0.481E+01 -.313E+01 -.465E+00 -.437E-03 0.140E-03 0.196E-03
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0.555E+02 0.303E+01 0.313E+02 -.611E+02 -.489E+01 -.356E+02 0.558E+01 0.186E+01 0.431E+01 0.222E-03 0.224E-03 0.203E-03
0.101E+02 -.187E+02 0.172E+02 -.130E+02 0.205E+02 -.220E+02 0.292E+01 -.184E+01 0.484E+01 -.407E-03 0.173E-03 -.439E-03
-----------------------------------------------------------------------------------------------
0.100E+02 0.377E+01 0.595E+02 -.391E-13 -.586E-12 0.473E-12 -.101E+02 -.381E+01 -.595E+02 0.299E-01 0.139E-01 0.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61550 6.01607 11.87434 0.005841 -0.004302 0.005563
0.30671 6.71990 12.47470 -0.008918 0.006935 -0.003631
0.39011 7.99426 11.89495 -0.011934 -0.004580 -0.008006
12.77910 8.10607 10.86489 0.010502 0.001090 -0.003354
1.31053 8.94127 12.32887 -0.009874 0.009582 -0.009327
2.12060 8.53068 13.38070 0.014428 -0.008029 0.011987
2.04789 7.24901 0.47471 0.002711 0.000583 0.005693
1.14582 6.29145 0.02699 0.005613 -0.012991 0.007712
2.89437 7.22443 1.69517 -0.000708 -0.006325 0.011273
3.01164 9.36464 0.75128 0.007040 0.016607 -0.002465
3.65707 9.12734 3.12061 -0.010364 -0.007187 -0.016518
4.59385 10.15032 3.25497 0.001946 -0.002059 -0.013498
4.68414 10.86925 4.44826 0.019462 0.010978 -0.011456
3.83118 10.54331 5.49982 -0.001258 0.021049 0.050593
2.90044 9.50431 5.37559 -0.020978 -0.008626 0.008377
2.81311 8.79706 4.19057 0.001785 -0.004091 -0.020294
4.47469 12.35049 7.01886 0.010666 0.016010 0.008706
5.86314 12.45209 7.05868 -0.013909 0.011630 -0.001864
6.44107 0.04271 7.63803 0.002585 -0.000761 0.004175
5.62804 1.04961 8.16165 -0.004953 -0.013897 -0.011453
4.23588 0.95399 8.07859 -0.015319 0.007701 0.007025
3.66377 13.37162 7.50355 0.016503 -0.019925 -0.015764
7.17923 2.07884 9.85800 0.000965 -0.005059 -0.003023
7.30012 3.45168 10.42179 -0.005193 -0.008770 -0.005840
6.34375 4.26398 9.80432 -0.002646 0.019158 0.008599
5.65566 3.46299 8.76994 0.009289 -0.019374 -0.002999
6.14378 5.59812 10.14566 0.004784 -0.004974 -0.005539
7.01846 6.08509 11.10886 0.006069 0.021009 0.007317
7.99448 5.28087 11.70258 0.002191 -0.024573 -0.008627
8.16050 3.93294 11.40223 0.003854 0.021390 0.021637
8.84869 6.13821 12.55241 -0.005529 0.011799 -0.005816
7.21541 7.48139 11.58282 -0.012431 0.000152 -0.005882
9.26685 8.59981 12.53830 0.027926 -0.001649 -0.004212
10.26478 8.54511 0.04729 0.010006 0.010202 0.012212
11.25138 9.52181 0.08466 0.006231 0.005126 0.002027
11.22338 10.57662 12.64647 -0.007208 -0.005027 -0.012603
10.19350 10.67655 11.71117 0.004930 -0.006754 -0.010393
9.21802 9.68649 11.64959 -0.002359 0.002637 -0.000781
12.57664 12.02366 0.42455 -0.000794 0.002092 -0.011742
0.44595 12.15455 0.79845 0.004151 0.001453 0.007919
0.76610 12.55716 2.10082 -0.010973 -0.002981 0.008433
13.20702 12.86129 2.99279 0.000686 0.004291 -0.011768
11.87296 12.83917 2.56279 -0.001939 -0.009148 0.000201
11.55209 12.40627 1.29243 0.003404 0.001965 0.001969
12.55463 12.38257 5.28744 0.002227 -0.008469 -0.000437
12.60804 13.09904 6.56723 -0.000350 0.004841 -0.007058
0.18962 0.48297 6.49980 0.002749 -0.005304 -0.008330
0.67439 0.53154 5.07596 -0.002022 -0.006020 -0.012044
0.60754 1.17683 7.63228 0.005458 0.002820 -0.000570
13.30975 0.97260 8.78164 -0.012763 0.000053 0.008602
12.14830 0.20490 8.76081 0.005847 0.001915 -0.010404
11.78510 12.95735 7.67292 -0.002735 0.004342 0.005789
11.45793 0.30719 10.05889 -0.008049 -0.003318 0.003839
0.04317 1.49952 10.19472 0.008712 -0.007912 0.000791
11.92241 1.48186 12.21369 -0.010367 -0.000348 0.014290
10.57210 1.49488 12.61087 -0.008046 0.005042 -0.005253
10.20390 1.94323 0.40791 -0.000991 0.004410 -0.002396
11.17355 2.41099 1.29640 0.001094 0.000534 0.003132
12.51980 2.37467 0.92463 0.007439 -0.000470 -0.010629
12.89542 1.90241 13.14017 -0.003978 0.000407 -0.009334
9.77672 3.40861 3.05725 -0.003051 0.006319 0.003045
8.82796 4.05746 2.25902 -0.003657 0.003820 -0.000973
7.76455 4.74226 2.85550 -0.007087 -0.001601 0.001055
7.63647 4.78325 4.24279 0.023508 -0.008515 -0.015402
8.58153 4.11783 5.03731 0.000351 -0.006829 0.003390
9.63944 3.43044 4.45409 -0.002352 0.004906 -0.007607
5.40380 5.41225 5.41307 0.000787 0.000042 -0.007277
5.12887 6.55557 6.35899 0.003008 -0.004325 -0.006642
6.23859 7.40954 6.34630 -0.002304 0.017431 0.014620
7.18383 6.91685 5.32042 -0.007320 -0.005163 0.006494
6.38321 8.49439 7.20919 0.014092 -0.010520 -0.027773
5.31288 8.70661 8.06637 -0.005734 -0.006773 -0.002131
4.15967 7.92042 8.03044 -0.013974 -0.011995 -0.013020
4.03575 6.81222 7.18799 -0.008621 0.003724 0.011115
3.15567 8.54882 8.93727 0.006792 0.015177 -0.001027
5.11256 9.81103 9.03470 -0.001851 0.021468 0.017052
3.05113 10.84574 10.00489 -0.024525 0.006426 -0.003650
1.68677 11.00359 9.73563 -0.006331 -0.002286 -0.003485
1.02062 12.17636 10.08489 -0.010121 -0.003891 -0.005524
1.72570 13.25702 10.62277 0.022845 -0.011907 0.007243
3.05582 13.05662 11.00929 0.005630 -0.008973 0.000681
3.71036 11.85694 10.72678 0.004226 -0.013109 -0.007736
1.49695 3.64755 10.03719 0.007934 -0.019969 0.008670
0.09391 3.07529 10.19528 0.005977 0.022592 0.007003
12.56697 3.60903 9.21016 0.001472 -0.010122 0.008913
12.96224 4.33046 8.13517 0.016118 0.007466 -0.008093
0.90090 4.55188 7.85366 -0.010650 -0.011040 -0.003642
1.85919 4.19703 8.73944 -0.001518 -0.001905 0.003420
11.07990 5.90776 7.93421 -0.002662 0.007884 -0.000498
10.87273 7.03717 7.02113 -0.013635 0.021386 0.004902
11.51459 6.75317 5.80707 0.011219 -0.015535 -0.007591
12.29849 5.50433 5.99042 -0.008557 0.007297 -0.010773
11.38829 7.58088 4.69325 -0.002397 -0.003068 0.011535
10.63172 8.72850 4.90989 0.001492 -0.008179 -0.005953
10.10934 9.05867 6.16222 -0.007433 0.004832 0.015258
10.18867 8.22051 7.26279 -0.001493 -0.013044 0.004998
9.33138 10.30742 6.03875 0.010200 0.001211 -0.016934
10.09971 9.71447 3.93182 -0.000910 0.000303 -0.008703
8.61762 11.74532 4.15618 -0.010267 -0.009676 -0.006638
7.82337 11.63633 3.01041 -0.000429 -0.000190 -0.005500
7.03563 12.71112 2.59600 -0.002999 0.008651 -0.004030
7.04436 0.36136 3.34091 0.029333 -0.013059 0.018407
7.88318 0.48367 4.45478 -0.005295 0.003591 -0.011879
8.66929 12.95702 4.85757 0.013328 0.001509 0.021777
5.59651 1.72591 1.94866 0.004696 0.001711 -0.005741
4.41360 2.46112 2.06288 -0.014681 0.012471 0.015028
3.76559 2.87759 0.90300 0.006657 -0.007686 -0.010108
4.27895 2.55455 13.11382 -0.009064 0.009410 -0.007055
5.45809 1.81525 13.02414 -0.001293 -0.006896 -0.003078
6.13642 1.40703 0.70096 0.005584 -0.008379 0.004289
12.07112 6.90722 10.95975 0.006064 -0.005440 0.008033
3.39088 8.54419 1.84922 0.016490 0.026361 0.042126
6.18433 2.16153 8.84926 0.005960 0.001764 -0.001490
8.41283 7.47533 12.34185 0.007860 0.008374 -0.010447
13.38727 13.07815 4.39112 -0.000913 0.001068 -0.000083
12.28038 1.06066 10.89796 -0.010839 0.005921 -0.000961
6.71537 5.66356 4.90355 0.005318 0.001171 -0.003069
3.75497 9.71983 9.46987 -0.013348 0.007268 0.006920
12.04386 5.07041 7.33661 0.007856 -0.001787 -0.002085
9.30762 10.62338 4.67584 0.008558 -0.007065 0.019406
3.79692 11.17521 6.71861 -0.016454 -0.015579 -0.007225
12.19792 4.89077 12.11718 0.000598 -0.002061 0.002651
12.53104 9.01168 10.08114 0.002029 -0.014348 0.009570
3.09406 6.29680 2.46462 -0.002253 0.007586 0.007964
3.31921 10.53738 0.60653 -0.004197 -0.004313 0.000823
12.25055 11.52290 12.64159 0.011830 0.004116 0.004323
7.76165 1.06449 10.20156 0.000057 0.006914 0.016020
4.80302 3.83618 7.97567 0.008772 0.010130 0.002753
9.76583 5.77936 13.27336 0.004745 0.000979 0.005880
6.50824 8.45271 11.35970 -0.003562 -0.001294 -0.013728
10.92341 2.79173 2.60761 -0.008241 0.000952 -0.004474
11.94558 11.34856 5.04732 -0.002415 0.003824 0.001745
1.50636 1.26421 4.57274 -0.003075 -0.002675 0.006764
10.35489 13.37052 10.31582 0.000411 0.009860 0.000506
2.26832 3.70674 11.00156 -0.006293 -0.004192 -0.021620
1.23036 1.01022 10.82795 -0.020038 0.026823 -0.002841
4.70375 4.46425 5.12410 -0.005357 0.002499 0.002343
8.18123 7.47290 4.88138 -0.008930 -0.003637 0.005167
2.01728 8.14821 9.15067 -0.008202 -0.000443 0.002903
5.92310 10.65414 9.37171 0.002175 -0.003594 -0.010340
6.22479 1.43829 3.14716 -0.004274 0.016795 0.009554
10.52885 5.69981 9.01386 -0.007693 -0.002271 0.009273
13.04400 4.93958 5.20972 -0.001032 -0.002857 -0.006806
8.77505 10.92550 6.94293 -0.001247 -0.006063 0.013049
10.24427 9.73632 2.72424 -0.000147 -0.004747 0.012538
1.35055 9.94773 11.91718 0.002488 -0.007562 0.002030
1.05374 5.30489 0.48281 0.000008 0.011521 0.001704
5.22882 10.41409 2.41214 0.004229 0.002248 -0.005743
5.39755 11.68705 4.53820 -0.012996 -0.011378 -0.000085
2.22498 9.29167 6.20541 0.010219 0.009228 -0.013424
2.07171 8.00596 4.08154 -0.008012 0.002263 0.002196
6.50743 11.64639 6.71306 0.001232 0.010570 0.011478
7.52390 0.09954 7.73354 0.011101 0.000249 0.000011
3.61030 1.73447 8.50574 -0.000820 -0.002661 -0.003969
2.58589 13.22778 7.49010 0.018272 0.007353 0.006345
5.38505 6.21542 9.66696 0.006949 0.005900 0.001331
8.93635 3.32560 11.86889 -0.004929 0.000788 0.001243
10.28670 7.73352 0.76653 -0.001749 0.005602 0.005692
12.02336 9.47927 0.85217 -0.014765 -0.000806 -0.008872
10.15206 11.52612 11.03176 0.005677 -0.011751 0.000895
8.42115 9.77273 10.91190 0.004190 -0.004307 -0.003324
1.24242 11.89034 0.10284 0.000738 0.001017 0.000304
1.80821 12.59039 2.41913 0.011557 -0.003594 0.001795
11.07672 13.13479 3.24512 -0.006422 0.004522 0.002600
10.51228 12.33731 0.97567 0.004815 0.003215 -0.000134
1.47113 1.83967 7.60052 0.000597 0.000119 -0.000730
10.92524 12.28567 7.70523 -0.000033 0.003262 0.003227
9.80646 1.12111 11.93344 -0.005720 -0.000363 0.000031
9.15518 1.90585 0.70158 -0.001927 -0.000890 -0.005164
13.27806 2.69450 1.64153 -0.006973 -0.002980 -0.001703
0.48344 1.86382 12.88734 -0.000231 -0.001211 0.001101
8.95535 4.09577 1.18005 -0.003562 -0.000447 0.010286
7.04783 5.28073 2.23348 0.001542 -0.003101 -0.003987
8.49500 4.16334 6.12549 -0.001095 0.000818 -0.002847
10.39006 2.92509 5.06447 -0.011184 0.005395 -0.006806
7.25753 9.14561 7.21436 -0.016305 -0.004574 0.004894
3.14059 6.19398 7.17432 0.001635 0.000419 -0.003266
1.10852 10.20334 9.28030 0.001102 -0.000949 0.002156
13.42192 12.20309 9.92330 0.010162 -0.011372 -0.000266
3.58859 0.31988 11.52316 -0.010693 -0.010359 -0.008301
4.75049 11.73619 11.01721 -0.003111 0.006083 0.003604
13.23627 3.38071 11.20538 0.010097 -0.015171 -0.015989
11.51014 3.44466 9.41640 -0.001127 -0.002284 0.005614
1.17273 5.03430 6.91446 -0.003587 -0.001499 -0.003533
2.91213 4.40760 8.55683 0.003784 -0.001065 -0.006766
11.81801 7.33149 3.72272 0.005381 -0.004425 -0.003716
9.73664 8.46434 8.22507 0.008805 -0.003494 -0.009521
7.79720 10.69733 2.45799 -0.001437 -0.000292 0.001852
6.38098 12.59921 1.73265 0.007916 -0.005913 0.006981
7.87336 1.42229 5.00571 0.006391 -0.007684 0.002556
9.29814 13.04889 5.74112 -0.001945 0.000123 -0.003814
4.03348 2.71091 3.05475 0.010949 0.002076 -0.001988
2.85096 3.46629 0.98680 -0.006140 0.007360 0.009385
5.86858 1.53655 12.05354 -0.004472 -0.002303 -0.007260
7.06936 0.85122 0.61685 0.000060 0.001011 -0.004433
11.28789 6.65142 10.35000 -0.003341 -0.002463 -0.005395
3.75611 2.88311 12.21721 -0.003076 -0.006143 0.011599
-----------------------------------------------------------------------------------
total drift: -0.026783 -0.020007 0.010202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6379189275 eV
energy without entropy= -1428.6870361808 energy(sigma->0) = -1428.65429135
d Force = 0.8207261E-04[-0.332E-04, 0.197E-03] d Energy = 0.8609214E-04-0.402E-05
d Force = 0.1683723E+01[ 0.168E+01, 0.168E+01] d Ewald = 0.1683724E+01-0.450E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2421196E-03 (-0.1286303E-01)
number of electron 692.0000090 magnetization
augmentation part 29.5066219 magnetization
free energy = -0.142863816204E+04 energy without entropy= -0.142868725606E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.2284554E-03 (-0.2808844E-03)
number of electron 692.0000090 magnetization
augmentation part 29.5064030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9412
0.9412
free energy = -0.142863839049E+04 energy without entropy= -0.142868746142E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1518123E-04 (-0.6663358E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5065196 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
0.9869 1.9692
free energy = -0.142863837531E+04 energy without entropy= -0.142868747229E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.5605616E-06 (-0.2998175E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5065196 magnetization
free energy = -0.142863837475E+04 energy without entropy= -0.142868742940E+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 -55.2426 3 -55.2609 4 -57.1733 5 -55.1074
6 -55.3110 7 -55.3266 8 -55.2107 9 -57.2496 10 -57.2696
11 -55.3622 12 -54.4453 13 -54.3260 14 -55.8759 15 -54.3788
16 -54.4967 17 -55.6850 18 -54.2624 19 -54.3644 20 -55.4101
21 -54.4173 22 -54.2569 23 -57.4344 24 -55.5444 25 -55.5400
26 -57.4755 27 -55.4425 28 -55.5493 29 -55.5168 30 -55.3649
31 -57.4148 32 -57.4562 33 -55.3329 34 -54.1352 35 -54.0875
36 -55.4454 37 -53.8937 38 -54.1554 39 -55.5889 40 -54.1554
41 -54.3226 42 -55.2710 43 -54.2827 44 -54.1430 45 -57.3192
46 -55.3480 47 -55.4289 48 -57.3137 49 -55.2963 50 -55.4969
51 -55.2718 52 -55.2179 53 -56.9589 54 -57.5074 55 -55.3875
56 -54.2185 57 -54.3071 58 -55.7170 59 -54.1934 60 -54.2904
61 -55.9954 62 -54.4023 63 -54.5744 64 -55.4186 65 -54.6790
66 -54.5225 67 -57.2330 68 -55.4083 69 -55.4058 70 -57.2945
71 -55.2463 72 -55.3497 73 -55.3977 74 -55.3270 75 -57.3349
76 -57.1821 77 -55.3236 78 -54.1864 79 -54.2378 80 -55.7635
81 -54.1497 82 -54.2002 83 -56.4643 84 -55.0515 85 -55.0475
86 -56.0603 87 -55.1928 88 -54.6314 89 -57.8841 90 -55.6144
91 -55.6193 92 -57.7290 93 -55.4255 94 -55.4541 95 -55.4368
96 -55.4160 97 -57.3604 98 -57.3063 99 -55.4597 100 -54.5572
101 -54.4442 102 -55.8776 103 -54.3270 104 -54.5345 105 -55.4751
106 -53.8044 107 -53.8655 108 -53.6662 109 -53.9927 110 -54.0606
111 -70.2761 112 -70.6285 113 -70.9180 114 -70.8835 115 -70.6991
116 -70.5766 117 -70.6075 118 -70.7024 119 -71.1995 120 -70.8065
121 -77.2632 122 -75.8445 123 -75.8182 124 -75.9488 125 -76.0056
126 -76.8737 127 -76.1067 128 -76.1972 129 -76.1537 130 -76.1599
131 -77.3105 132 -76.0963 133 -75.9492 134 -75.5405 135 -75.7655
136 -77.1929 137 -75.8624 138 -76.0267 139 -76.0173 140 -75.8891
141 -77.1468 142 -76.7017 143 -76.4517 144 -76.0733 145 -75.9959
146 -37.9657 147 -38.1165 148 -37.6305 149 -37.6364 150 -37.7566
151 -37.7743 152 -37.4763 153 -37.5169 154 -37.7524 155 -37.6538
156 -38.4135 157 -38.2223 158 -37.2954 159 -37.4176 160 -36.9641
161 -37.2899 162 -37.3450 163 -37.4342 164 -37.5869 165 -37.4523
166 -38.2984 167 -38.1326 168 -37.2529 169 -37.7272 170 -37.4181
171 -37.4451 172 -37.6327 173 -37.7308 174 -38.0367 175 -37.8698
176 -38.1802 177 -38.2748 178 -37.2807 179 -37.6876 180 -37.3790
181 -37.2091 182 -37.8826 183 -38.1216 184 -38.1959 185 -37.7489
186 -38.3366 187 -38.3664 188 -37.7160 189 -37.7574 190 -37.6107
191 -37.8225 192 -36.8995 193 -37.0608 194 -37.3492 195 -37.5878
196 -39.8541 197 -36.8218
E-fermi : -0.4051 XC(G=0): -7.3474 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9937 2.00000
2 -22.6626 2.00000
3 -22.6597 2.00000
4 -22.6310 2.00000
5 -22.6168 2.00000
6 -22.5808 2.00000
7 -22.5737 2.00000
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9 -22.4705 2.00000
10 -22.4464 2.00000
11 -22.4023 2.00000
12 -22.3998 2.00000
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14 -22.2958 2.00000
15 -22.2249 2.00000
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18 -21.9836 2.00000
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24 -21.7395 2.00000
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94 -11.7468 2.00000
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98 -11.4522 2.00000
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100 -11.2125 2.00000
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103 -11.0449 2.00000
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105 -10.9781 2.00000
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115 -10.3402 2.00000
116 -10.2706 2.00000
117 -10.2679 2.00000
118 -10.2055 2.00000
119 -10.1887 2.00000
120 -10.1080 2.00000
121 -10.0583 2.00000
122 -10.0076 2.00000
123 -9.9217 2.00000
124 -9.8032 2.00000
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127 -9.4745 2.00000
128 -9.4196 2.00000
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130 -9.2199 2.00000
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133 -9.0972 2.00000
134 -9.0442 2.00000
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138 -8.8025 2.00000
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149 -8.0115 2.00000
150 -7.9037 2.00000
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152 -7.8462 2.00000
153 -7.7984 2.00000
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160 -7.4253 2.00000
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168 -7.1224 2.00000
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211 -6.0047 2.00000
212 -5.9943 2.00000
213 -5.9522 2.00000
214 -5.9445 2.00000
215 -5.9201 2.00000
216 -5.9064 2.00000
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219 -5.8514 2.00000
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239 -5.3270 2.00000
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244 -5.2069 2.00000
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250 -5.0801 2.00000
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253 -4.9801 2.00000
254 -4.9644 2.00000
255 -4.9416 2.00000
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260 -4.7849 2.00000
261 -4.7691 2.00000
262 -4.7409 2.00000
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286 -3.4104 2.00000
287 -3.2736 2.00000
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290 -2.9872 2.00000
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341 -1.2129 2.00000
342 -0.8999 2.00260
343 -0.7289 2.04437
344 -0.6541 2.07080
345 -0.5634 1.97555
346 -0.5415 1.90669
347 0.4860 -0.00000
348 0.5844 -0.00000
349 0.7849 -0.00000
350 0.8440 -0.00000
351 1.0184 -0.00000
352 1.1489 -0.00000
353 1.5986 -0.00000
354 1.6198 -0.00000
355 1.7680 -0.00000
356 1.7920 -0.00000
357 1.8430 -0.00000
358 1.9077 -0.00000
359 1.9235 -0.00000
360 2.1136 -0.00000
361 2.1750 -0.00000
362 2.6798 -0.00000
363 2.9200 -0.00000
364 3.0150 -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
9.123 -4.356 -0.450 -0.032 -0.311 -0.105 -0.004 -0.069
-4.356 2.231 0.285 0.053 0.238 0.067 0.003 0.045
-0.450 0.285 1.889 -0.198 0.244 0.204 -0.039 0.034
-0.032 0.053 -0.198 1.398 0.210 -0.039 0.119 0.027
-0.311 0.238 0.244 0.210 1.525 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 0.034 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 -3788.18384 175.32009 -2976.94572 -177.40203 2251.56719 1132.95337
Hartree 6035.90126 9711.59331 6521.75092 -304.22077 1148.83652 218.36776
E(xc) -2772.51798 -2774.11757 -2772.06391 1.00238 5.77286 4.90315
Local -10880.96286-18606.25282-12233.30480 508.54272 -3329.62692 -1271.44790
n-local -1259.80534 -1258.59543 -1257.77454 -8.23243 0.12092 -5.21040
augment 137.12310 139.36430 140.82073 -0.35778 2.28607 0.23700
Kinetic 11612.25611 11699.70835 11662.27286 -16.97204 -80.40579 -75.43555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3751714 -17.1653975 -19.4300722 2.3600382 -1.4491700 4.3674442
in kB -13.2883637 -11.1950000 -12.6719850 1.5391795 -0.9451257 2.8483779
external PRESSURE = -12.3851162 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.501E+02 -.119E+02 -.773E+02 0.537E+02 0.130E+02 0.795E+02 -.353E+01 -.116E+01 -.226E+01 0.107E-03 -.149E-02 0.647E-03
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-----------------------------------------------------------------------------------------------
0.101E+02 0.381E+01 0.595E+02 -.115E-11 0.295E-12 -.963E-12 -.101E+02 -.382E+01 -.595E+02 -.385E-01 -.150E-01 -.364E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61597 6.01583 11.87470 0.001404 -0.015989 0.009317
0.30688 6.71975 12.47499 -0.001720 0.004791 0.001833
0.39026 7.99400 11.89501 -0.007768 -0.001213 -0.005066
12.77941 8.10572 10.86497 0.007834 -0.003317 -0.001775
1.31058 8.94115 12.32883 -0.003588 -0.000438 0.001905
2.12067 8.53063 13.38102 0.011453 -0.004628 0.007529
2.04794 7.24909 0.47526 0.001538 -0.000235 0.003465
1.14593 6.29137 0.02750 0.006562 -0.002980 0.002975
2.89428 7.22473 1.69586 0.000682 -0.004601 0.012325
3.01169 9.36483 0.75163 0.003264 0.007810 -0.004331
3.65699 9.12768 3.12072 -0.004928 0.000283 -0.006821
4.59388 10.15058 3.25512 0.003276 0.002048 -0.010458
4.68440 10.86971 4.44836 0.015104 0.006538 -0.009683
3.83148 10.54398 5.50018 -0.003841 0.008893 0.034373
2.90050 9.50502 5.37570 -0.017745 -0.007450 0.006637
2.81301 8.79774 4.19061 0.002268 -0.000176 -0.010104
4.47502 12.35078 7.01889 0.009671 0.011437 0.007449
5.86329 12.45230 7.05886 -0.006491 0.011570 -0.001570
6.44125 0.04280 7.63842 -0.002081 0.000242 0.001772
5.62815 1.04975 8.16189 -0.005907 -0.012878 -0.010630
4.23592 0.95409 8.07877 -0.005894 0.003485 0.003997
3.66414 13.37168 7.50341 0.010778 -0.009019 -0.009756
7.17915 2.07898 9.85845 -0.001483 0.000632 -0.004266
7.30009 3.45175 10.42212 -0.003389 -0.003512 -0.002678
6.34391 4.26417 9.80441 -0.001109 0.009915 0.006479
5.65593 3.46301 8.76988 0.005665 -0.011129 -0.002495
6.14418 5.59826 10.14551 0.001225 0.000688 -0.006426
7.01878 6.08522 11.10878 0.003706 0.012707 0.005205
7.99458 5.28085 11.70282 0.000906 -0.014215 -0.007036
8.16048 3.93311 11.40273 0.004474 0.008160 0.015499
8.84888 6.13836 12.55234 0.003214 0.011378 0.001391
7.21579 7.48132 11.58217 -0.007189 0.007365 -0.000599
9.26737 8.60000 12.53798 0.016858 -0.007767 -0.007422
10.26481 8.54540 0.04730 0.008215 0.008423 0.009321
11.25140 9.52188 0.08461 0.008229 0.012201 -0.001232
11.22354 10.57653 12.64620 -0.000432 -0.002740 -0.008359
10.19406 10.67626 11.71060 0.006837 -0.000135 -0.008508
9.21857 9.68641 11.64907 -0.000158 0.000156 0.001494
12.57660 12.02365 0.42438 0.001444 0.003855 -0.007013
0.44589 12.15435 0.79836 0.002726 0.002181 0.009473
0.76589 12.55685 2.10081 -0.003705 -0.002521 0.008009
13.20695 12.86121 2.99275 -0.001751 0.003653 -0.014904
11.87293 12.83910 2.56254 -0.003435 -0.007015 0.006318
11.55204 12.40626 1.29220 0.004050 0.002354 0.002680
12.55451 12.38249 5.28733 0.003880 -0.003110 0.002081
12.60797 13.09899 6.56709 -0.003554 0.003033 -0.002303
0.18964 0.48277 6.49968 0.001645 -0.004401 -0.007731
0.67433 0.53127 5.07572 0.000932 -0.001590 -0.006379
0.60745 1.17670 7.63221 0.005966 0.002619 -0.003988
13.30951 0.97263 8.78146 -0.010531 0.002247 0.010230
12.14802 0.20511 8.76062 0.003587 -0.002459 -0.010947
11.78486 12.95737 7.67284 0.002138 0.006717 0.001231
11.45765 0.30734 10.05876 0.001451 0.001032 0.000735
0.04297 1.49958 10.19457 0.006040 -0.008204 -0.000851
11.92214 1.48190 12.21362 -0.007632 -0.001873 0.008645
10.57187 1.49498 12.61065 -0.007811 0.003677 -0.005500
10.20360 1.94334 0.40761 0.001036 0.005127 0.000473
11.17325 2.41104 1.29613 0.000915 0.000688 0.003499
12.51954 2.37459 0.92441 0.004328 0.000959 -0.007056
12.89516 1.90233 13.14004 -0.004030 -0.000008 -0.009727
9.77643 3.40877 3.05705 -0.003605 0.007954 -0.001217
8.82764 4.05770 2.25884 -0.002372 0.001344 0.001820
7.76419 4.74234 2.85542 -0.004884 -0.001651 -0.002659
7.63632 4.78326 4.24259 0.021665 -0.006473 -0.009027
8.58139 4.11781 5.03707 -0.001183 -0.004633 0.003269
9.63928 3.43059 4.45383 -0.003521 0.004966 -0.007989
5.40365 5.41236 5.41299 -0.002780 -0.003500 -0.006299
5.12859 6.55572 6.35901 0.002774 -0.008503 -0.009720
6.23832 7.40966 6.34631 -0.001618 0.008593 0.007232
7.18369 6.91681 5.32053 -0.002186 -0.002920 0.003861
6.38290 8.49436 7.20898 0.008479 -0.006636 -0.020093
5.31245 8.70645 8.06611 -0.008920 -0.003051 0.003344
4.15920 7.92017 8.03027 -0.011100 0.001153 -0.005069
4.03531 6.81215 7.18797 -0.000835 0.000922 0.004692
3.15523 8.54876 8.93717 -0.007424 0.013018 0.003149
5.11208 9.81113 9.03444 -0.010144 0.010666 0.013034
3.05050 10.84595 10.00473 -0.009979 -0.002882 -0.004324
1.68639 11.00357 9.73540 -0.009718 0.004445 -0.001796
1.02026 12.17619 10.08470 -0.005158 0.005647 -0.000965
1.72553 13.25689 10.62267 0.008559 -0.007747 0.004041
3.05553 13.05663 11.00909 0.005221 -0.007638 0.000785
3.70997 11.85703 10.72650 0.004164 -0.013583 -0.006128
1.49729 3.64686 10.03671 0.001826 -0.010256 -0.009869
0.09417 3.07536 10.19522 0.003966 0.013410 -0.003744
12.56713 3.60884 9.21017 0.001894 -0.000872 0.001520
12.96256 4.33034 8.13499 -0.002933 0.004600 -0.004133
0.90082 4.55165 7.85310 -0.004281 -0.012369 0.004639
1.85926 4.19661 8.73864 0.002280 -0.003960 0.011008
11.07981 5.90774 7.93437 0.000596 -0.000611 0.003918
10.87272 7.03709 7.02137 -0.008967 0.015548 -0.000226
11.51458 6.75298 5.80721 0.005271 -0.008157 -0.004175
12.29818 5.50437 5.99039 -0.002795 0.000347 -0.009414
11.38831 7.58078 4.69355 0.001551 -0.005457 0.000305
10.63175 8.72836 4.91011 0.000919 -0.008468 -0.002306
10.10932 9.05854 6.16257 -0.001372 -0.000957 0.005960
10.18887 8.22027 7.26305 -0.009154 -0.003047 0.009719
9.33146 10.30705 6.03881 0.001155 0.011194 0.003763
10.09979 9.71420 3.93189 -0.003312 0.000874 0.007488
8.61773 11.74507 4.15629 -0.007789 -0.002204 0.005434
7.82345 11.63622 3.01062 -0.000596 0.002434 -0.004725
7.03590 12.71113 2.59624 0.001860 0.005669 -0.000924
7.04497 0.36131 3.34117 0.015792 -0.008546 0.003372
7.88335 0.48370 4.45486 0.007376 -0.005169 -0.001858
8.66940 12.95700 4.85773 0.011456 -0.005168 0.016950
5.59695 1.72599 1.94860 0.007774 -0.000454 0.010215
4.41414 2.46132 2.06334 -0.012389 0.009013 0.012014
3.76587 2.87753 0.90357 0.004143 -0.006195 -0.006190
4.27880 2.55433 13.11438 -0.005117 0.007790 -0.009651
5.45785 1.81484 13.02435 -0.003380 -0.004614 -0.000686
6.13651 1.40676 0.70100 0.009329 -0.010799 -0.001053
12.07166 6.90662 10.96007 0.001275 0.003042 0.000365
3.39085 8.54466 1.84981 0.011264 0.014072 0.025402
6.18446 2.16173 8.84953 0.003666 -0.005197 -0.005764
8.41322 7.47547 12.34131 0.008349 0.007397 -0.006763
13.38716 13.07813 4.39103 -0.002141 -0.002085 -0.003428
12.28014 1.06077 10.89776 -0.010861 0.008193 0.002619
6.71531 5.66362 4.90356 0.001439 -0.001134 -0.002645
3.75442 9.71989 9.46987 -0.009174 0.003075 0.002170
12.04387 5.07029 7.33645 0.004578 -0.000601 0.007266
9.30767 10.62315 4.67643 0.008037 -0.004167 -0.005095
3.79729 11.17547 6.71872 -0.017678 -0.011720 0.000706
12.19839 4.89049 12.11789 0.000379 0.003221 -0.002342
12.53104 9.01121 10.08125 0.001982 -0.012228 0.008561
3.09380 6.29736 2.46568 -0.001120 0.005794 0.001989
3.31920 10.53746 0.60672 -0.002178 0.003754 -0.001478
12.25079 11.52306 12.64161 0.005171 -0.003476 -0.005254
7.76131 1.06470 10.20226 0.005636 -0.001839 0.015285
4.80340 3.83631 7.97543 0.011515 0.007303 0.007364
9.76620 5.77973 13.27346 -0.005968 0.001159 -0.001379
6.50894 8.45272 11.35857 -0.009574 0.000454 -0.009322
10.92309 2.79199 2.60730 -0.005242 -0.001875 -0.004021
11.94530 11.34869 5.04715 -0.003210 -0.001719 0.000957
1.50644 1.26395 4.57268 -0.004509 -0.002713 0.005949
10.35480 13.37070 10.31579 -0.009905 0.004074 0.002172
2.26885 3.70602 11.00062 0.001466 -0.001534 -0.006870
1.22977 1.01024 10.82783 -0.006664 0.018688 0.000467
4.70356 4.46429 5.12407 -0.000606 0.007372 0.003205
8.18133 7.47265 4.88158 -0.014232 -0.002901 0.007066
2.01657 8.14827 9.15059 0.009476 0.002263 0.000324
5.92240 10.65432 9.37115 0.013931 0.001758 -0.004290
6.22571 1.43845 3.14718 -0.010589 0.018074 0.003191
10.52885 5.69956 9.01411 -0.004968 0.001212 0.001803
13.04357 4.93958 5.20959 0.002238 -0.003391 -0.008965
8.77503 10.92506 6.94328 0.003123 -0.009066 0.004082
10.24429 9.73600 2.72446 -0.000590 -0.001826 0.004646
1.35068 9.94737 11.91711 0.002565 -0.001191 -0.000675
1.05401 5.30511 0.48351 -0.001664 0.005250 0.003279
5.22881 10.41443 2.41233 0.004856 0.001658 -0.007110
5.39785 11.68739 4.53824 -0.011508 -0.010125 -0.000940
2.22498 9.29262 6.20554 0.009811 0.008205 -0.013809
2.07133 8.00698 4.08175 -0.009304 0.000013 0.001415
6.50767 11.64664 6.71337 0.001209 0.009925 0.011022
7.52399 0.09940 7.73390 0.014120 0.001370 0.000707
3.61035 1.73436 8.50598 -0.003675 0.000527 -0.002883
2.58628 13.22819 7.48993 0.015909 0.004990 0.005503
5.38572 6.21559 9.66623 0.008657 0.005143 0.003669
8.93648 3.32574 11.86935 -0.007956 0.002561 -0.000081
10.28643 7.73404 0.76661 -0.001701 0.002020 0.008434
12.02312 9.47939 0.85221 -0.011661 -0.000125 -0.006109
10.15289 11.52568 11.03107 0.005095 -0.010270 -0.000041
8.42203 9.77266 10.91128 -0.000456 -0.005167 -0.006727
1.24235 11.89005 0.10276 0.000417 0.001319 0.000987
1.80811 12.58978 2.41912 0.008808 -0.003103 0.001373
11.07664 13.13471 3.24495 -0.004922 0.003945 0.000551
10.51220 12.33735 0.97554 0.004770 0.003026 -0.000863
1.47100 1.83960 7.60037 0.000786 -0.000157 -0.000142
10.92507 12.28566 7.70509 -0.001257 0.002689 0.003386
9.80634 1.12110 11.93322 -0.006656 -0.000204 -0.000698
9.15486 1.90611 0.70105 -0.003229 -0.001040 -0.004016
13.27771 2.69449 1.64130 -0.005947 -0.002893 -0.000898
0.48315 1.86366 12.88734 0.001526 -0.001329 -0.000050
8.95494 4.09606 1.17993 -0.002951 -0.000678 0.008213
7.04742 5.28071 2.23343 0.000744 -0.002205 -0.004445
8.49488 4.16330 6.12518 -0.001292 0.001027 -0.000845
10.38989 2.92531 5.06416 -0.009381 0.004072 -0.005709
7.25705 9.14552 7.21424 -0.011717 -0.000930 0.004972
3.14035 6.19401 7.17416 -0.004245 -0.004249 -0.003555
1.10822 10.20373 9.27995 -0.002864 -0.009568 -0.001546
13.42166 12.20303 9.92313 0.006716 -0.010807 -0.000815
3.58833 0.31987 11.52270 -0.008904 -0.007490 -0.006068
4.75004 11.73665 11.01705 -0.001069 0.003065 0.002811
13.23686 3.38055 11.20507 0.006791 -0.011045 -0.005682
11.51020 3.44456 9.41666 0.003387 -0.001102 0.003747
1.17253 5.03416 6.91419 -0.002326 0.001944 -0.010297
2.91232 4.40716 8.55594 -0.000204 -0.001830 -0.006227
11.81817 7.33135 3.72278 0.001856 -0.002489 0.003951
9.73689 8.46413 8.22547 0.010008 -0.004318 -0.012660
7.79694 10.69738 2.45832 -0.001309 -0.005915 -0.001482
6.38140 12.59913 1.73302 0.003863 -0.005205 0.002603
7.87368 1.42210 5.00573 0.005813 -0.001367 0.005725
9.29805 13.04888 5.74129 0.000046 -0.000263 -0.001509
4.03440 2.71098 3.05528 0.009333 0.003506 0.000976
2.85130 3.46612 0.98766 -0.008771 0.009306 0.008690
5.86782 1.53585 12.05378 -0.002445 -0.002884 -0.011849
7.06938 0.85071 0.61672 -0.002171 0.002653 -0.004245
11.28840 6.65097 10.35036 -0.004976 -0.004049 -0.005877
3.75588 2.88296 12.21790 -0.004513 -0.005983 0.009851
-----------------------------------------------------------------------------------
total drift: -0.018324 -0.017307 0.028920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6383747509 eV
energy without entropy= -1428.6874293970 energy(sigma->0) = -1428.65472630
d Force = 0.4462865E-03[ 0.304E-03, 0.589E-03] d Energy = 0.4558234E-03-0.954E-05
d Force =-0.1901820E+01[-0.190E+01,-0.190E+01] d Ewald =-0.1901820E+01 0.663E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000456 1 .order -0.000446 -0.000589 -0.000304
(g-gl).g = 0.232E-02 g.g = 0.234E-02 gl.gl = 0.271E-02
g(Force) = 0.234E-02 g(Stress)= 0.000E+00 ortho = 0.178E-03
gamma = 0.85795
trial = 0.23657
opt step = 0.48892 (harmonic = 0.48892) maximal distance =0.00218624
next E = -1428.638527 (d E = -0.00061)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2116845E-05 (-0.1469341E-01)
number of electron 692.0000090 magnetization
augmentation part 29.5074070 magnetization
free energy = -0.142863837743E+04 energy without entropy= -0.142868746986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2621555E-03 (-0.3213528E-03)
number of electron 692.0000091 magnetization
augmentation part 29.5071104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9580
0.9580
free energy = -0.142863863958E+04 energy without entropy= -0.142868767839E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1534011E-04 (-0.7669373E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5072300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
0.9689 1.9873
free energy = -0.142863862424E+04 energy without entropy= -0.142868770492E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.1109715E-05 (-0.3742684E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5072300 magnetization
free energy = -0.142863862535E+04 energy without entropy= -0.142868764999E+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 -55.2428 3 -55.2612 4 -57.1737 5 -55.1079
6 -55.3116 7 -55.3272 8 -55.2110 9 -57.2500 10 -57.2698
11 -55.3610 12 -54.4444 13 -54.3250 14 -55.8755 15 -54.3776
16 -54.4956 17 -55.6851 18 -54.2624 19 -54.3647 20 -55.4106
21 -54.4177 22 -54.2570 23 -57.4349 24 -55.5444 25 -55.5399
26 -57.4755 27 -55.4424 28 -55.5494 29 -55.5168 30 -55.3651
31 -57.4143 32 -57.4559 33 -55.3331 34 -54.1353 35 -54.0879
36 -55.4459 37 -53.8940 38 -54.1555 39 -55.5887 40 -54.1549
41 -54.3224 42 -55.2707 43 -54.2825 44 -54.1427 45 -57.3196
46 -55.3476 47 -55.4284 48 -57.3133 49 -55.2958 50 -55.4966
51 -55.2714 52 -55.2179 53 -56.9587 54 -57.5069 55 -55.3873
56 -54.2182 57 -54.3071 58 -55.7172 59 -54.1932 60 -54.2901
61 -55.9952 62 -54.4021 63 -54.5741 64 -55.4184 65 -54.6786
66 -54.5221 67 -57.2327 68 -55.4082 69 -55.4057 70 -57.2943
71 -55.2457 72 -55.3497 73 -55.3980 74 -55.3266 75 -57.3348
76 -57.1822 77 -55.3247 78 -54.1868 79 -54.2385 80 -55.7642
81 -54.1506 82 -54.2011 83 -56.4645 84 -55.0507 85 -55.0475
86 -56.0599 87 -55.1915 88 -54.6308 89 -57.8840 90 -55.6145
91 -55.6190 92 -57.7276 93 -55.4256 94 -55.4541 95 -55.4369
96 -55.4160 97 -57.3592 98 -57.3076 99 -55.4596 100 -54.5570
101 -54.4435 102 -55.8766 103 -54.3260 104 -54.5342 105 -55.4743
106 -53.8043 107 -53.8653 108 -53.6661 109 -53.9926 110 -54.0607
111 -70.2765 112 -70.6285 113 -70.9187 114 -70.8829 115 -70.6999
116 -70.5757 117 -70.6077 118 -70.7018 119 -71.1980 120 -70.8071
121 -77.2650 122 -75.8427 123 -75.8194 124 -75.9493 125 -76.0062
126 -76.8739 127 -76.1078 128 -76.1967 129 -76.1524 130 -76.1597
131 -77.3106 132 -76.0971 133 -75.9483 134 -75.5410 135 -75.7666
136 -77.1927 137 -75.8620 138 -76.0260 139 -76.0159 140 -75.8903
141 -77.1442 142 -76.7016 143 -76.4501 144 -76.0701 145 -75.9990
146 -37.9684 147 -38.1186 148 -37.6301 149 -37.6361 150 -37.7555
151 -37.7743 152 -37.4762 153 -37.5182 154 -37.7542 155 -37.6545
156 -38.4126 157 -38.2213 158 -37.2969 159 -37.4192 160 -36.9652
161 -37.2920 162 -37.3450 163 -37.4329 164 -37.5857 165 -37.4525
166 -38.2980 167 -38.1329 168 -37.2532 169 -37.7277 170 -37.4183
171 -37.4457 172 -37.6332 173 -37.7311 174 -38.0371 175 -37.8703
176 -38.1814 177 -38.2768 178 -37.2843 179 -37.6892 180 -37.3813
181 -37.2109 182 -37.8859 183 -38.1205 184 -38.1976 185 -37.7470
186 -38.3341 187 -38.3652 188 -37.7178 189 -37.7590 190 -37.6127
191 -37.8228 192 -36.9007 193 -37.0615 194 -37.3506 195 -37.5874
196 -39.8545 197 -36.8222
E-fermi : -0.4051 XC(G=0): -7.3473 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9923 2.00000
2 -22.6648 2.00000
3 -22.6619 2.00000
4 -22.6316 2.00000
5 -22.6167 2.00000
6 -22.5797 2.00000
7 -22.5702 2.00000
8 -22.5383 2.00000
9 -22.4694 2.00000
10 -22.4470 2.00000
11 -22.4025 2.00000
12 -22.3997 2.00000
13 -22.3505 2.00000
14 -22.2965 2.00000
15 -22.2246 2.00000
16 -22.1086 2.00000
17 -22.0901 2.00000
18 -21.9834 2.00000
19 -21.9346 2.00000
20 -21.8977 2.00000
21 -21.8844 2.00000
22 -21.8652 2.00000
23 -21.8031 2.00000
24 -21.7391 2.00000
25 -21.5034 2.00000
26 -20.2750 2.00000
27 -19.9577 2.00000
28 -19.8905 2.00000
29 -19.8755 2.00000
30 -19.7755 2.00000
31 -19.7360 2.00000
32 -19.7350 2.00000
33 -19.6936 2.00000
34 -19.6463 2.00000
35 -19.3871 2.00000
36 -18.1644 2.00000
37 -18.1071 2.00000
38 -17.9778 2.00000
39 -17.9342 2.00000
40 -17.7554 2.00000
41 -17.2835 2.00000
42 -17.1334 2.00000
43 -17.1176 2.00000
44 -16.9794 2.00000
45 -16.9083 2.00000
46 -16.8493 2.00000
47 -16.7665 2.00000
48 -16.6911 2.00000
49 -16.5942 2.00000
50 -16.4129 2.00000
51 -16.0240 2.00000
52 -15.9586 2.00000
53 -15.8622 2.00000
54 -15.7564 2.00000
55 -15.6257 2.00000
56 -15.3664 2.00000
57 -15.2735 2.00000
58 -15.2577 2.00000
59 -15.0727 2.00000
60 -15.0124 2.00000
61 -14.9929 2.00000
62 -14.7850 2.00000
63 -14.7548 2.00000
64 -14.7262 2.00000
65 -14.4249 2.00000
66 -14.3412 2.00000
67 -14.2898 2.00000
68 -14.2217 2.00000
69 -14.1989 2.00000
70 -14.1778 2.00000
71 -14.0881 2.00000
72 -14.0316 2.00000
73 -13.9917 2.00000
74 -13.9719 2.00000
75 -13.9290 2.00000
76 -13.8715 2.00000
77 -13.7169 2.00000
78 -13.6545 2.00000
79 -13.4950 2.00000
80 -13.3901 2.00000
81 -13.0457 2.00000
82 -12.9254 2.00000
83 -12.8854 2.00000
84 -12.7929 2.00000
85 -12.6654 2.00000
86 -12.5692 2.00000
87 -12.5503 2.00000
88 -12.5090 2.00000
89 -12.4511 2.00000
90 -12.2900 2.00000
91 -12.1741 2.00000
92 -12.0038 2.00000
93 -11.9739 2.00000
94 -11.7471 2.00000
95 -11.6995 2.00000
96 -11.6242 2.00000
97 -11.4663 2.00000
98 -11.4528 2.00000
99 -11.3255 2.00000
100 -11.2129 2.00000
101 -11.1688 2.00000
102 -11.0736 2.00000
103 -11.0452 2.00000
104 -10.9947 2.00000
105 -10.9782 2.00000
106 -10.8993 2.00000
107 -10.8355 2.00000
108 -10.6920 2.00000
109 -10.6532 2.00000
110 -10.5726 2.00000
111 -10.5515 2.00000
112 -10.5339 2.00000
113 -10.4239 2.00000
114 -10.3802 2.00000
115 -10.3399 2.00000
116 -10.2703 2.00000
117 -10.2682 2.00000
118 -10.2062 2.00000
119 -10.1889 2.00000
120 -10.1086 2.00000
121 -10.0587 2.00000
122 -10.0079 2.00000
123 -9.9221 2.00000
124 -9.8035 2.00000
125 -9.7135 2.00000
126 -9.5753 2.00000
127 -9.4748 2.00000
128 -9.4198 2.00000
129 -9.3310 2.00000
130 -9.2203 2.00000
131 -9.1752 2.00000
132 -9.1168 2.00000
133 -9.0980 2.00000
134 -9.0448 2.00000
135 -8.9544 2.00000
136 -8.8636 2.00000
137 -8.8202 2.00000
138 -8.8021 2.00000
139 -8.7905 2.00000
140 -8.7104 2.00000
141 -8.6997 2.00000
142 -8.4671 2.00000
143 -8.4023 2.00000
144 -8.3521 2.00000
145 -8.2870 2.00000
146 -8.1424 2.00000
147 -8.1074 2.00000
148 -8.0828 2.00000
149 -8.0115 2.00000
150 -7.9034 2.00000
151 -7.8644 2.00000
152 -7.8467 2.00000
153 -7.7986 2.00000
154 -7.7836 2.00000
155 -7.7102 2.00000
156 -7.6721 2.00000
157 -7.6273 2.00000
158 -7.5765 2.00000
159 -7.5301 2.00000
160 -7.4252 2.00000
161 -7.3925 2.00000
162 -7.3456 2.00000
163 -7.2981 2.00000
164 -7.2163 2.00000
165 -7.1967 2.00000
166 -7.1597 2.00000
167 -7.1437 2.00000
168 -7.1227 2.00000
169 -7.1167 2.00000
170 -7.0985 2.00000
171 -7.0568 2.00000
172 -7.0339 2.00000
173 -7.0228 2.00000
174 -7.0045 2.00000
175 -6.9645 2.00000
176 -6.9371 2.00000
177 -6.9139 2.00000
178 -6.8910 2.00000
179 -6.8560 2.00000
180 -6.8231 2.00000
181 -6.8152 2.00000
182 -6.7979 2.00000
183 -6.7499 2.00000
184 -6.7419 2.00000
185 -6.6907 2.00000
186 -6.6871 2.00000
187 -6.6629 2.00000
188 -6.6385 2.00000
189 -6.5905 2.00000
190 -6.5711 2.00000
191 -6.5243 2.00000
192 -6.4792 2.00000
193 -6.4603 2.00000
194 -6.4405 2.00000
195 -6.3992 2.00000
196 -6.3827 2.00000
197 -6.3780 2.00000
198 -6.3556 2.00000
199 -6.3362 2.00000
200 -6.2953 2.00000
201 -6.2701 2.00000
202 -6.2259 2.00000
203 -6.1963 2.00000
204 -6.1813 2.00000
205 -6.1463 2.00000
206 -6.1293 2.00000
207 -6.1057 2.00000
208 -6.0989 2.00000
209 -6.0531 2.00000
210 -6.0244 2.00000
211 -6.0049 2.00000
212 -5.9945 2.00000
213 -5.9526 2.00000
214 -5.9450 2.00000
215 -5.9203 2.00000
216 -5.9069 2.00000
217 -5.8915 2.00000
218 -5.8701 2.00000
219 -5.8514 2.00000
220 -5.8306 2.00000
221 -5.7979 2.00000
222 -5.7703 2.00000
223 -5.7555 2.00000
224 -5.7129 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 -3788.74076 176.39907 -2975.43896 -176.31174 2251.10127 1133.75623
Hartree 6035.86566 9712.80528 6522.54202 -303.48065 1148.51290 218.59310
E(xc) -2772.54641 -2774.14522 -2772.08588 1.00367 5.77165 4.90544
Local -10880.40841-18608.56074-12235.46500 506.74007 -3328.84207 -1272.36823
n-local -1259.83629 -1258.63684 -1257.81183 -8.23459 0.12085 -5.21577
augment 137.12231 139.36467 140.81770 -0.35777 2.28575 0.23542
Kinetic 11612.45647 11699.96624 11662.29860 -16.99472 -80.35210 -75.47485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2730507 -16.9931511 -19.3289763 2.3642502 -1.4017396 4.4313343
in kB -13.2217622 -11.0826637 -12.6060519 1.5419265 -0.9141923 2.8900459
external PRESSURE = -12.3034926 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.411E+02 -.187E+02 0.144E+02 0.468E+02 0.198E+02 -.154E+02 -.576E+01 -.108E+01 0.101E+01 -.117E-03 -.331E-03 0.894E-04
-.405E+02 0.218E+02 0.637E+02 0.428E+02 -.231E+02 -.689E+02 -.230E+01 0.135E+01 0.525E+01 -.873E-04 0.124E-03 -.234E-04
0.241E+02 -.179E+02 -.567E+02 -.265E+02 0.192E+02 0.619E+02 0.241E+01 -.137E+01 -.521E+01 -.146E-04 -.465E-05 -.288E-03
0.230E+02 0.500E+02 0.552E+02 -.230E+02 -.550E+02 -.582E+02 0.826E-01 0.504E+01 0.300E+01 -.179E-03 0.592E-03 0.451E-03
0.381E+02 0.214E+02 0.617E+02 -.416E+02 -.220E+02 -.663E+02 0.352E+01 0.613E+00 0.464E+01 -.339E-04 0.124E-02 0.628E-03
-.590E+00 -.468E+02 -.370E+02 0.512E+00 0.519E+02 0.400E+02 0.844E-01 -.508E+01 -.293E+01 -.948E-03 -.669E-03 -.122E-02
-.274E+02 -.339E+02 -.468E+02 0.307E+02 0.344E+02 0.516E+02 -.333E+01 -.480E+00 -.478E+01 -.576E-03 0.118E-04 -.435E-03
0.378E+02 -.163E+02 -.446E+02 -.398E+02 0.176E+02 0.500E+02 0.204E+01 -.137E+01 -.536E+01 0.123E-02 -.574E-03 -.999E-03
0.442E+02 -.301E+02 -.178E+02 -.491E+02 0.333E+02 0.183E+02 0.481E+01 -.313E+01 -.469E+00 0.936E-03 -.256E-03 -.272E-03
-.139E+02 0.260E+02 0.250E+02 0.160E+02 -.275E+02 -.301E+02 -.217E+01 0.152E+01 0.509E+01 -.348E-03 0.188E-03 0.629E-03
-.395E+02 0.363E+02 0.211E+02 0.445E+02 -.392E+02 -.216E+02 -.492E+01 0.295E+01 0.508E+00 -.139E-02 0.678E-03 0.112E-02
0.555E+02 0.305E+01 0.313E+02 -.611E+02 -.492E+01 -.356E+02 0.558E+01 0.186E+01 0.431E+01 -.284E-03 -.224E-03 -.322E-03
0.102E+02 -.187E+02 0.171E+02 -.131E+02 0.206E+02 -.220E+02 0.292E+01 -.184E+01 0.484E+01 0.893E-03 -.568E-03 0.944E-03
-----------------------------------------------------------------------------------------------
0.102E+02 0.383E+01 0.595E+02 0.755E-12 0.380E-12 0.203E-12 -.101E+02 -.383E+01 -.595E+02 -.471E-01 -.184E-01 -.414E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61646 6.01558 11.87509 -0.003288 -0.027367 0.012948
0.30705 6.71958 12.47530 0.005892 0.003702 0.008353
0.39043 7.99372 11.89506 -0.002956 0.002214 -0.001885
12.77974 8.10533 10.86507 0.005239 -0.007987 -0.000529
1.31062 8.94102 12.32879 0.003174 -0.011193 0.013819
2.12074 8.53058 13.38136 0.008359 0.000457 0.002471
2.04800 7.24917 0.47585 -0.000118 -0.000956 0.001619
1.14604 6.29129 0.02804 0.007239 0.007557 -0.000465
2.89417 7.22505 1.69660 0.002796 -0.001781 0.014492
3.01175 9.36504 0.75201 -0.000954 -0.001336 -0.005955
3.65690 9.12805 3.12083 0.000626 0.008733 0.003610
4.59391 10.15086 3.25528 0.004169 0.005433 -0.006817
4.68467 10.87020 4.44847 0.010243 0.001865 -0.007683
3.83179 10.54469 5.50056 -0.007273 -0.004194 0.016881
2.90056 9.50577 5.37581 -0.014281 -0.004253 0.005351
2.81291 8.79846 4.19066 0.000998 0.002525 -0.000164
4.47537 12.35108 7.01892 0.007855 0.005812 0.005935
5.86345 12.45252 7.05906 0.002860 0.011591 -0.000490
6.44145 0.04288 7.63884 -0.006414 0.001110 -0.000078
5.62827 1.04989 8.16214 -0.006793 -0.012535 -0.009201
4.23597 0.95420 8.07896 0.003567 -0.000776 0.000478
3.66454 13.37176 7.50325 0.004110 0.002446 -0.003586
7.17906 2.07913 9.85894 -0.004261 0.007087 -0.005268
7.30006 3.45183 10.42246 -0.001688 0.002116 0.001081
6.34409 4.26437 9.80451 0.000775 0.000194 0.004163
5.65621 3.46303 8.76982 0.002109 -0.002137 -0.002148
6.14461 5.59840 10.14535 -0.001711 0.007846 -0.007766
7.01912 6.08537 11.10870 0.001690 0.003611 0.002522
7.99469 5.28083 11.70307 -0.000181 -0.003407 -0.005688
8.16046 3.93330 11.40326 0.005003 -0.005034 0.010882
8.84909 6.13852 12.55227 0.012773 0.011737 0.009005
7.21621 7.48124 11.58148 -0.001333 0.015555 0.003658
9.26792 8.60021 12.53764 0.006704 -0.013347 -0.010781
10.26484 8.54572 0.04732 0.006724 0.006149 0.007010
11.25142 9.52196 0.08456 0.010170 0.019105 -0.003849
11.22371 10.57645 12.64590 0.007474 0.000129 -0.004249
10.19466 10.67595 11.70999 0.009256 0.005479 -0.008462
9.21916 9.68632 11.64851 0.002498 -0.001480 0.003027
12.57657 12.02364 0.42421 0.003340 0.005089 -0.003169
0.44583 12.15414 0.79827 0.002123 0.003039 0.011675
0.76566 12.55653 2.10081 0.004649 -0.002535 0.007106
13.20687 12.86113 2.99270 -0.004442 0.002836 -0.017842
11.87289 12.83904 2.56226 -0.005768 -0.004786 0.012516
11.55198 12.40625 1.29196 0.004154 0.002883 0.004206
12.55437 12.38241 5.28721 0.005326 0.002899 0.004666
12.60789 13.09894 6.56695 -0.007186 0.001031 0.002797
0.18967 0.48257 6.49955 0.000607 -0.003556 -0.007018
0.67426 0.53099 5.07546 0.004624 0.003176 -0.000400
0.60736 1.17656 7.63214 0.006606 0.002400 -0.007690
13.30924 0.97267 8.78126 -0.008434 0.004845 0.011912
12.14771 0.20533 8.76043 0.001159 -0.006717 -0.011505
11.78461 12.95739 7.67276 0.007546 0.009263 -0.003548
11.45735 0.30750 10.05861 0.012344 0.005853 -0.002523
0.04277 1.49963 10.19441 0.003499 -0.009656 -0.002314
11.92185 1.48194 12.21353 -0.004632 -0.003541 0.001993
10.57163 1.49509 12.61041 -0.009319 0.001984 -0.005898
10.20327 1.94345 0.40728 0.002660 0.006321 0.002505
11.17294 2.41109 1.29585 -0.000092 0.001648 0.004460
12.51926 2.37450 0.92417 0.000589 0.002693 -0.003760
12.89488 1.90225 13.13990 -0.003734 -0.000249 -0.009538
9.77612 3.40893 3.05683 -0.003995 0.009391 -0.006033
8.82730 4.05796 2.25866 -0.001645 -0.001007 0.004709
7.76380 4.74242 2.85533 -0.002883 -0.001581 -0.007797
7.63615 4.78327 4.24238 0.018798 -0.004452 -0.002785
8.58123 4.11779 5.03681 -0.002857 -0.002531 0.003151
9.63911 3.43073 4.45356 -0.003532 0.003882 -0.007836
5.40349 5.41248 5.41290 -0.007218 -0.006882 -0.005465
5.12829 6.55588 6.35903 0.002764 -0.012585 -0.013031
6.23803 7.40979 6.34633 -0.001713 -0.000660 -0.000410
7.18353 6.91677 5.32065 0.003641 -0.000579 0.001144
6.38256 8.49432 7.20876 0.002584 -0.001763 -0.012106
5.31200 8.70628 8.06582 -0.011672 0.001456 0.008667
4.15869 7.91990 8.03009 -0.008222 0.014777 0.003918
4.03485 6.81208 7.18796 0.007486 -0.001956 -0.002745
3.15476 8.54870 8.93705 -0.022040 0.011388 0.007377
5.11157 9.81123 9.03417 -0.019130 -0.000014 0.008060
3.04982 10.84618 10.00457 0.005258 -0.012822 -0.005152
1.68600 11.00355 9.73516 -0.013438 0.012187 0.000246
1.01988 12.17602 10.08450 0.000100 0.015539 0.003559
1.72535 13.25675 10.62256 -0.006925 -0.003233 0.000527
3.05521 13.05665 11.00888 0.004637 -0.006102 -0.000034
3.70954 11.85713 10.72620 0.003731 -0.013522 -0.004771
1.49764 3.64611 10.03620 -0.004047 -0.000539 -0.030122
0.09446 3.07545 10.19516 0.001803 0.003765 -0.014887
12.56730 3.60863 9.21017 0.002534 0.008799 -0.006317
12.96291 4.33021 8.13480 -0.023168 0.000660 0.000722
0.90075 4.55141 7.85251 0.002666 -0.014658 0.013129
1.85934 4.19617 8.73779 0.006103 -0.008293 0.017708
11.07972 5.90773 7.93454 0.004509 -0.010025 0.008335
10.87271 7.03700 7.02164 -0.003955 0.009187 -0.004346
11.51457 6.75277 5.80735 -0.001467 -0.000697 -0.000127
12.29786 5.50441 5.99037 0.003097 -0.007262 -0.008060
11.38834 7.58067 4.69387 0.005559 -0.008163 -0.010576
10.63177 8.72821 4.91035 0.000265 -0.008718 0.001885
10.10929 9.05839 6.16294 0.005186 -0.007181 -0.003854
10.18909 8.22001 7.26334 -0.017059 0.007623 0.014905
9.33155 10.30666 6.03886 -0.008533 0.021127 0.026461
10.09988 9.71392 3.93196 -0.005615 0.000996 0.026220
8.61785 11.74481 4.15641 -0.005643 0.004586 0.017982
7.82354 11.63610 3.01084 -0.000374 0.004986 -0.002788
7.03619 12.71114 2.59649 0.006805 0.003627 0.002926
7.04563 0.36125 3.34146 0.002111 -0.004424 -0.012081
7.88353 0.48373 4.45493 0.020382 -0.014281 0.007659
8.66951 12.95697 4.85789 0.009395 -0.012495 0.011188
5.59742 1.72607 1.94853 0.010349 -0.002079 0.025527
4.41471 2.46154 2.06384 -0.006777 0.003668 0.007724
3.76617 2.87747 0.90417 0.002074 -0.004695 -0.002859
4.27864 2.55410 13.11498 -0.001063 0.005952 -0.013963
5.45759 1.81440 13.02458 -0.007082 -0.002656 0.001943
6.13659 1.40648 0.70103 0.012779 -0.013156 -0.005004
12.07224 6.90599 10.96040 -0.002896 0.010505 -0.007567
3.39082 8.54517 1.85044 0.005271 0.001741 0.008270
6.18459 2.16194 8.84981 0.001453 -0.012175 -0.009616
8.41364 7.47562 12.34075 0.010209 0.006504 -0.003819
13.38705 13.07812 4.39094 -0.003926 -0.005747 -0.007332
12.27988 1.06087 10.89754 -0.011666 0.010902 0.006417
6.71525 5.66369 4.90358 -0.003009 -0.003612 -0.002075
3.75383 9.71995 9.46987 -0.006869 -0.002081 -0.003033
12.04388 5.07015 7.33628 0.000737 0.000437 0.017170
9.30772 10.62290 4.67706 0.007725 -0.001795 -0.030302
3.79767 11.17574 6.71884 -0.017143 -0.006477 0.009358
12.19890 4.89019 12.11865 0.002348 0.008023 -0.004547
12.53104 9.01070 10.08136 0.001822 -0.011402 0.007587
3.09352 6.29796 2.46681 -0.001368 0.005982 -0.000552
3.31919 10.53753 0.60693 -0.000017 0.012609 -0.003228
12.25106 11.52322 12.64162 -0.001943 -0.011627 -0.014810
7.76094 1.06493 10.20300 0.009867 -0.010730 0.017182
4.80380 3.83645 7.97517 0.015532 0.004694 0.010833
9.76659 5.78014 13.27357 -0.015743 0.003211 -0.008922
6.50969 8.45273 11.35736 -0.012479 0.003275 -0.009501
10.92276 2.79227 2.60697 -0.002997 -0.003502 -0.005080
11.94501 11.34883 5.04697 -0.005170 -0.006861 -0.000559
1.50652 1.26368 4.57261 -0.005416 -0.003711 0.004772
10.35471 13.37089 10.31576 -0.021698 -0.001611 0.003991
2.26941 3.70525 10.99962 0.012874 -0.001907 0.006667
1.22913 1.01026 10.82770 0.005837 0.008318 0.003623
4.70336 4.46434 5.12403 0.003502 0.012549 0.003872
8.18145 7.47239 4.88180 -0.018667 -0.003360 0.009875
2.01581 8.14834 9.15051 0.025774 0.006178 -0.003422
5.92165 10.65451 9.37056 0.022444 0.009547 -0.000947
6.22668 1.43862 3.14719 -0.015226 0.021022 -0.002889
10.52886 5.69929 9.01439 -0.001622 0.003550 -0.005349
13.04311 4.93958 5.20946 0.004152 -0.004357 -0.012131
8.77500 10.92459 6.94365 0.007473 -0.013323 -0.004159
10.24431 9.73565 2.72468 -0.001085 0.000259 -0.003216
1.35082 9.94698 11.91704 0.002696 0.005519 -0.003475
1.05429 5.30534 0.48425 -0.003441 -0.001382 0.005161
5.22879 10.41479 2.41252 0.005565 0.001122 -0.008528
5.39818 11.68775 4.53829 -0.009891 -0.008752 -0.001795
2.22499 9.29364 6.20568 0.009342 0.007405 -0.014184
2.07092 8.00807 4.08198 -0.010816 -0.002189 0.000679
6.50793 11.64690 6.71370 0.001294 0.009197 0.010635
7.52410 0.09926 7.73429 0.017419 0.002530 0.001637
3.61040 1.73423 8.50623 -0.006714 0.003968 -0.001602
2.58671 13.22863 7.48975 0.013417 0.002559 0.004601
5.38643 6.21577 9.66545 0.010766 0.004385 0.006068
8.93662 3.32589 11.86984 -0.011163 0.004503 -0.001340
10.28615 7.73460 0.76670 -0.001666 -0.001658 0.011406
12.02286 9.47951 0.85224 -0.008308 0.000591 -0.003057
10.15378 11.52522 11.03034 0.004630 -0.008777 -0.001224
8.42296 9.77258 10.91061 -0.005244 -0.006124 -0.010493
1.24228 11.88973 0.10267 0.000177 0.001549 0.001750
1.80799 12.58912 2.41912 0.005883 -0.002696 0.000998
11.07656 13.13463 3.24477 -0.003301 0.003366 -0.001640
10.51212 12.33739 0.97540 0.004596 0.002942 -0.001653
1.47085 1.83952 7.60021 0.000960 -0.000487 0.000502
10.92489 12.28566 7.70495 -0.002639 0.002086 0.003555
9.80621 1.12110 11.93298 -0.007770 -0.000034 -0.001505
9.15451 1.90639 0.70049 -0.004694 -0.001091 -0.002869
13.27734 2.69449 1.64106 -0.004891 -0.002771 0.000022
0.48283 1.86348 12.88735 0.003299 -0.001481 -0.001171
8.95450 4.09638 1.17980 -0.002363 -0.000812 0.006006
7.04700 5.28070 2.23337 -0.000200 -0.001254 -0.004924
8.49476 4.16325 6.12486 -0.001558 0.001252 0.001357
10.38970 2.92554 5.06382 -0.007447 0.002680 -0.004515
7.25654 9.14541 7.21410 -0.006973 0.002994 0.005085
3.14011 6.19405 7.17399 -0.010557 -0.009203 -0.003837
1.10789 10.20416 9.27959 -0.007142 -0.018630 -0.005546
13.42138 12.20297 9.92295 0.003095 -0.010200 -0.001367
3.58804 0.31987 11.52222 -0.007103 -0.004440 -0.003788
4.74955 11.73713 11.01687 0.001067 -0.000062 0.001946
13.23749 3.38037 11.20475 0.003403 -0.006656 0.005279
11.51026 3.44446 9.41694 0.008189 0.000112 0.001874
1.17232 5.03401 6.91390 -0.000919 0.005560 -0.017745
2.91252 4.40669 8.55500 -0.004538 -0.002897 -0.005764
11.81834 7.33121 3.72285 -0.001878 -0.000428 0.012270
9.73716 8.46390 8.22590 0.011367 -0.005201 -0.015923
7.79666 10.69743 2.45867 -0.001173 -0.011979 -0.004931
6.38184 12.59904 1.73341 -0.000294 -0.004396 -0.001978
7.87402 1.42190 5.00575 0.005214 0.005350 0.009086
9.29795 13.04887 5.74148 0.002242 -0.000735 0.001191
4.03538 2.71105 3.05583 0.007873 0.005022 0.004020
2.85165 3.46593 0.98858 -0.011542 0.011463 0.008033
5.86701 1.53510 12.05403 -0.000439 -0.003623 -0.016638
7.06941 0.85016 0.61658 -0.004915 0.004475 -0.003911
11.28895 6.65049 10.35075 -0.006347 -0.005822 -0.006178
3.75564 2.88280 12.21863 -0.005887 -0.006049 0.008456
-----------------------------------------------------------------------------------
total drift: -0.012360 -0.016988 0.037165
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6386253534 eV
energy without entropy= -1428.6876499884 energy(sigma->0) = -1428.65496690
d Force = 0.2008929E-03[ 0.777E-04, 0.324E-03] d Energy = 0.2506025E-03-0.497E-04
d Force =-0.2028800E+01[-0.203E+01,-0.203E+01] d Ewald =-0.2028801E+01 0.976E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2976047E-03 (-0.7759851E-02)
number of electron 692.0000091 magnetization
augmentation part 29.5078451 magnetization
free energy = -0.142863892185E+04 energy without entropy= -0.142868795111E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1441332E-03 (-0.1800260E-03)
number of electron 692.0000091 magnetization
augmentation part 29.5077986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
0.9047
free energy = -0.142863906598E+04 energy without entropy= -0.142868811063E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1010873E-04 (-0.5064378E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5077921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
0.9715 1.9283
free energy = -0.142863905587E+04 energy without entropy= -0.142868807244E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) : 0.1260240E-05 (-0.2543295E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5077921 magnetization
free energy = -0.142863905461E+04 energy without entropy= -0.142868807698E+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 -55.2424 3 -55.2607 4 -57.1725 5 -55.1079
6 -55.3115 7 -55.3270 8 -55.2106 9 -57.2501 10 -57.2697
11 -55.3599 12 -54.4436 13 -54.3243 14 -55.8754 15 -54.3760
16 -54.4947 17 -55.6857 18 -54.2632 19 -54.3655 20 -55.4113
21 -54.4184 22 -54.2574 23 -57.4346 24 -55.5443 25 -55.5393
26 -57.4756 27 -55.4418 28 -55.5490 29 -55.5162 30 -55.3645
31 -57.4141 32 -57.4558 33 -55.3320 34 -54.1350 35 -54.0867
36 -55.4444 37 -53.8931 38 -54.1549 39 -55.5878 40 -54.1543
41 -54.3219 42 -55.2698 43 -54.2820 44 -54.1421 45 -57.3192
46 -55.3477 47 -55.4283 48 -57.3132 49 -55.2962 50 -55.4969
51 -55.2717 52 -55.2181 53 -56.9583 54 -57.5072 55 -55.3865
56 -54.2174 57 -54.3066 58 -55.7166 59 -54.1926 60 -54.2897
61 -55.9948 62 -54.4018 63 -54.5741 64 -55.4182 65 -54.6782
66 -54.5218 67 -57.2318 68 -55.4075 69 -55.4050 70 -57.2932
71 -55.2455 72 -55.3495 73 -55.3974 74 -55.3267 75 -57.3357
76 -57.1824 77 -55.3259 78 -54.1883 79 -54.2395 80 -55.7648
81 -54.1517 82 -54.2018 83 -56.4637 84 -55.0516 85 -55.0471
86 -56.0594 87 -55.1925 88 -54.6316 89 -57.8839 90 -55.6146
91 -55.6191 92 -57.7282 93 -55.4255 94 -55.4540 95 -55.4368
96 -55.4154 97 -57.3606 98 -57.3063 99 -55.4608 100 -54.5579
101 -54.4446 102 -55.8779 103 -54.3278 104 -54.5347 105 -55.4755
106 -53.8044 107 -53.8656 108 -53.6662 109 -53.9928 110 -54.0609
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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 -3788.85855 176.94141 -2974.75702 -175.73747 2250.82101 1134.03761
Hartree 6035.98749 9713.35254 6522.85289 -303.10010 1148.28825 218.76414
E(xc) -2772.56284 -2774.16141 -2772.09868 1.00445 5.77109 4.90630
Local -10880.41179-18609.65357-12236.39316 505.79988 -3328.33791 -1272.79730
n-local -1259.85678 -1258.65967 -1257.83478 -8.24153 0.12527 -5.21438
augment 137.12117 139.36624 140.81770 -0.35748 2.28676 0.23402
Kinetic 11612.55228 11700.11897 11662.30213 -16.99040 -80.35349 -75.47974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2146249 -16.8810957 -19.2965355 2.3773423 -1.3990164 4.4506563
in kB -13.1836578 -11.0095829 -12.5848944 1.5504649 -0.9124163 2.9026475
external PRESSURE = -12.2593784 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
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length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.652E+02 0.121E+02 -.872E+01 -.708E+02 -.123E+02 0.103E+02 0.557E+01 0.225E+00 -.154E+01 0.429E-03 0.974E-04 -.116E-03
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-----------------------------------------------------------------------------------------------
0.101E+02 0.381E+01 0.596E+02 0.773E-12 -.243E-11 0.529E-12 -.101E+02 -.382E+01 -.596E+02 -.126E-01 -.122E-01 -.931E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61673 6.01504 11.87552 0.005023 0.009567 0.001629
0.30725 6.71953 12.47561 0.003850 0.000649 0.006180
0.39050 7.99358 11.89507 0.003249 -0.001211 0.005473
12.78002 8.10498 10.86512 0.001606 -0.013920 0.003138
1.31070 8.94078 12.32896 0.004623 -0.004615 0.010389
2.12091 8.53056 13.38161 0.005539 -0.000619 0.001332
2.04803 7.24921 0.47625 0.005181 0.002639 0.005404
1.14621 6.29134 0.02838 0.005501 0.005595 0.000904
2.89414 7.22523 1.69728 -0.000372 0.011603 0.002874
3.01177 9.36516 0.75217 0.002913 0.004932 -0.001937
3.65685 9.12840 3.12095 0.003424 0.012169 0.009037
4.59399 10.15111 3.25529 0.005002 0.008400 -0.002031
4.68498 10.87054 4.44844 -0.008829 -0.010572 0.006227
3.83189 10.54509 5.50103 -0.002879 -0.012549 -0.009135
2.90040 9.50618 5.37596 0.001639 0.004313 -0.005980
2.81286 8.79895 4.19069 -0.004444 0.001326 0.006564
4.47570 12.35135 7.01901 -0.000271 -0.003802 0.002025
5.86359 12.45283 7.05918 0.006848 0.004002 -0.001801
6.44148 0.04296 7.63910 0.006897 0.001506 -0.001026
5.62826 1.04981 8.16218 -0.002788 -0.002879 -0.002038
4.23605 0.95426 8.07909 0.001746 -0.001063 -0.001627
3.66485 13.37183 7.50310 0.002521 0.009829 0.001429
7.17895 2.07932 9.85917 0.005655 -0.012414 0.002189
7.30002 3.45191 10.42270 0.001750 0.004030 0.005589
6.34421 4.26450 9.80463 0.001041 -0.003538 0.000575
5.65642 3.46301 8.76975 0.010479 0.000253 0.007322
6.14486 5.59860 10.14514 0.005200 0.006441 -0.001206
7.01936 6.08551 11.10868 -0.001123 -0.001527 -0.002282
7.99475 5.28076 11.70315 0.002438 0.009343 0.001359
8.16052 3.93335 11.40375 -0.005522 -0.008051 -0.001706
8.84940 6.13879 12.55235 -0.007452 0.010104 -0.007850
7.21645 7.48140 11.58110 0.003664 0.012704 0.003656
9.26836 8.60015 12.53727 0.007455 -0.009366 -0.006166
10.26495 8.54600 0.04743 0.005559 0.004996 0.002369
11.25157 9.52227 0.08447 0.000728 0.008547 -0.002002
11.22393 10.57639 12.64566 0.010067 0.006173 -0.006639
10.19517 10.67583 11.70948 0.005449 -0.003596 -0.003932
9.21957 9.68624 11.64820 0.003515 0.001893 -0.002908
12.57659 12.02370 0.42405 0.002769 0.003793 -0.002159
0.44582 12.15405 0.79837 0.003957 0.001390 0.004992
0.76558 12.55629 2.10090 0.010948 -0.002255 0.002053
13.20675 12.86112 2.99242 -0.005388 0.002623 -0.004308
11.87279 12.83892 2.56226 -0.006414 -0.004237 0.005474
11.55199 12.40628 1.29186 0.001537 0.002186 0.003612
12.55436 12.38239 5.28720 -0.002207 -0.005457 -0.001275
12.60775 13.09892 6.56690 -0.001326 0.001936 -0.001907
0.18969 0.48238 6.49937 0.000864 0.000318 -0.000160
0.67428 0.53085 5.07529 -0.003326 -0.004101 0.005179
0.60739 1.17650 7.63199 -0.003069 -0.002271 -0.001774
13.30895 0.97276 8.78130 0.002425 0.004333 -0.003974
12.14754 0.20538 8.76014 0.001413 0.000062 0.003337
11.78455 12.95754 7.67266 -0.001972 0.000064 -0.007403
11.45733 0.30768 10.05848 -0.013761 -0.004072 0.002887
0.04269 1.49953 10.19428 0.000323 -0.003366 0.001353
11.92160 1.48192 12.21351 -0.007337 -0.003639 -0.003622
10.57135 1.49518 12.61018 -0.008608 0.003107 0.001140
10.20309 1.94361 0.40711 -0.001363 0.004399 -0.001059
11.17273 2.41115 1.29573 0.001494 0.001775 0.000756
12.51909 2.37448 0.92397 -0.002842 0.002132 -0.003639
12.89464 1.90219 13.13967 -0.000119 0.001881 -0.003478
9.77586 3.40917 3.05661 0.000393 0.005233 -0.005034
8.82707 4.05810 2.25861 -0.003553 0.000524 -0.000993
7.76352 4.74245 2.85517 0.000469 -0.002365 -0.004941
7.63631 4.78322 4.24221 0.004159 0.004218 0.000699
8.58109 4.11774 5.03669 0.000738 -0.002805 0.001789
9.63895 3.43088 4.45327 -0.002440 0.002345 -0.004766
5.40329 5.41247 5.41278 0.006402 0.008143 -0.000546
5.12813 6.55582 6.35886 -0.002658 -0.008457 -0.006871
6.23782 7.40986 6.34633 -0.001184 -0.009106 -0.008091
7.18348 6.91673 5.32074 -0.011227 -0.009139 0.006042
6.38238 8.49427 7.20845 -0.012757 0.002256 0.003623
5.31155 8.70620 8.06576 -0.003828 0.005294 0.004697
4.15825 7.91994 8.03003 -0.006649 0.012710 0.002734
4.03465 6.81201 7.18791 0.005547 -0.003915 -0.005894
3.15415 8.54882 8.93708 0.009255 0.013130 -0.003673
5.11098 9.81129 9.03410 0.000287 0.010574 0.007901
3.04946 10.84615 10.00440 0.001895 -0.009809 -0.004529
1.68556 11.00370 9.73502 -0.007307 0.003701 -0.001758
1.01964 12.17613 10.08441 -0.002102 0.011714 0.002010
1.72514 13.25661 10.62249 -0.004710 0.007595 0.003946
3.05508 13.05657 11.00874 -0.002337 -0.009719 -0.004607
3.70933 11.85700 10.72594 0.000859 -0.007435 -0.002178
1.49781 3.64563 10.03545 0.010821 0.001437 -0.003387
0.09466 3.07555 10.19491 0.000490 -0.002401 -0.015585
12.56744 3.60862 9.21009 -0.002776 0.007025 -0.001799
12.96281 4.33014 8.13468 -0.015140 -0.000415 0.000142
0.90073 4.55106 7.85232 0.003464 -0.008157 0.003541
1.85947 4.19577 8.73750 0.006022 -0.006804 0.005856
11.07973 5.90758 7.93477 0.006050 -0.004034 -0.002187
10.87265 7.03707 7.02175 -0.000561 -0.001123 -0.000155
11.51454 6.75263 5.80744 -0.004274 0.003224 0.000414
12.29769 5.50433 5.99024 0.005445 -0.009993 -0.003617
11.38843 7.58049 4.69393 0.001561 -0.005569 -0.003969
10.63179 8.72800 4.91053 -0.000350 -0.007249 0.004123
10.10935 9.05820 6.16313 0.002866 -0.004909 0.000269
10.18899 8.21995 7.26373 -0.006765 0.004896 -0.005304
9.33148 10.30670 6.03927 0.010522 -0.003384 -0.001998
10.09985 9.71375 3.93237 -0.002249 0.002041 -0.000049
8.61785 11.74471 4.15674 -0.005752 -0.001078 0.007040
7.82359 11.63609 3.01094 0.005059 0.000383 0.004811
7.03647 12.71120 2.59669 0.002439 0.001422 -0.003504
7.04607 0.36116 3.34147 -0.001016 0.009713 -0.004913
7.88393 0.48354 4.45508 0.013208 -0.006746 0.003275
8.66972 12.95678 4.85815 0.006053 -0.012903 0.007836
5.59787 1.72610 1.94885 0.002281 0.002353 0.006734
4.41498 2.46173 2.06426 0.007062 -0.005374 -0.001876
3.76639 2.87737 0.90452 -0.006022 0.001929 -0.000668
4.27852 2.55403 13.11517 0.004916 0.000619 -0.001265
5.45733 1.81408 13.02475 -0.003349 -0.004293 -0.003527
6.13682 1.40611 0.70098 -0.004894 -0.001728 0.006651
12.07257 6.90573 10.96051 -0.003762 -0.000929 -0.003734
3.39087 8.54551 1.85095 -0.000914 -0.004350 -0.007463
6.18470 2.16191 8.84986 0.002030 -0.011460 -0.007994
8.41405 7.47580 12.34033 0.006794 0.005818 -0.003397
13.38693 13.07803 4.39078 -0.002686 -0.004848 -0.006489
12.27955 1.06109 10.89749 -0.007090 0.008507 -0.000518
6.71517 5.66368 4.90356 -0.000225 -0.006984 -0.003830
3.75336 9.71996 9.46982 -0.004089 0.001547 -0.001709
12.04390 5.07007 7.33641 -0.001987 0.003429 0.009916
9.30787 10.62272 4.67704 0.002236 0.002559 -0.015381
3.79768 11.17583 6.71905 -0.009469 0.005114 0.017021
12.19925 4.89012 12.11907 -0.007134 -0.019661 0.002312
12.53107 9.01023 10.08154 0.001634 -0.002392 0.000149
3.09332 6.29842 2.46752 0.000812 -0.004657 0.009617
3.31918 10.53776 0.60702 -0.002226 0.004022 -0.002683
12.25120 11.52316 12.64143 0.000561 -0.007933 -0.011824
7.76084 1.06493 10.20371 -0.001447 0.006937 0.010625
4.80427 3.83660 7.97515 0.007216 0.006679 0.001779
9.76661 5.78044 13.27352 0.001501 -0.001257 0.004137
6.50999 8.45278 11.35646 -0.010906 0.005322 -0.009346
10.92250 2.79240 2.60669 -0.003617 -0.001386 -0.001965
11.94475 11.34882 5.04685 0.000111 0.001355 0.002391
1.50649 1.26345 4.57263 0.003421 0.003346 -0.001272
10.35435 13.37098 10.31580 0.001251 0.007319 -0.002979
2.26995 3.70473 10.99907 0.000688 -0.005286 -0.011427
1.22880 1.01038 10.82767 0.009924 -0.001837 0.002923
4.70327 4.46454 5.12406 -0.009257 -0.005144 -0.002225
8.18126 7.47218 4.88207 -0.001483 0.005833 0.003466
2.01568 8.14847 9.15041 -0.006707 -0.002752 0.003262
5.92148 10.65476 9.37016 0.001680 -0.006209 -0.006980
6.22709 1.43902 3.14716 -0.002182 0.007776 0.007627
10.52884 5.69916 9.01449 -0.003875 0.001469 0.001014
13.04288 4.93952 5.20921 0.001647 -0.003771 -0.009813
8.77509 10.92410 6.94383 -0.007394 0.005362 0.016556
10.24430 9.73544 2.72478 -0.002779 -0.001216 0.016836
1.35094 9.94681 11.91694 0.002823 0.000871 -0.000894
1.05442 5.30547 0.48480 -0.003609 -0.001033 0.004410
5.22885 10.41503 2.41253 0.005522 0.000621 -0.009131
5.39825 11.68786 4.53830 -0.002353 -0.000941 -0.001644
2.22513 9.29439 6.20558 -0.000467 0.003308 -0.004136
2.07051 8.00874 4.08213 -0.007855 0.000037 -0.000189
6.50811 11.64719 6.71405 0.001921 0.007885 0.009613
7.52440 0.09920 7.73457 0.008519 0.003237 0.001747
3.61034 1.73420 8.50637 -0.005595 0.003609 -0.001858
2.58716 13.22895 7.48971 0.007629 0.000273 0.003591
5.38704 6.21595 9.66504 0.006800 0.007813 0.003784
8.93655 3.32604 11.87013 -0.006170 0.000398 0.002303
10.28595 7.73493 0.76691 -0.000492 -0.000024 0.011203
12.02258 9.47959 0.85222 -0.001653 0.002498 0.002273
10.15442 11.52481 11.02986 0.004418 -0.002230 -0.006283
8.42349 9.77245 10.91004 -0.003470 -0.006706 -0.008322
1.24223 11.88955 0.10264 -0.000885 0.002140 0.004170
1.80800 12.58867 2.41913 0.003715 -0.002355 0.001754
11.07646 13.13462 3.24463 -0.004132 0.003490 -0.000135
10.51213 12.33745 0.97529 0.004766 0.002914 -0.001814
1.47077 1.83947 7.60011 0.003384 0.000871 0.000285
10.92474 12.28568 7.70490 0.001081 0.005215 0.003444
9.80601 1.12110 11.93281 -0.009363 -0.000204 -0.002877
9.15422 1.90655 0.70010 -0.002887 -0.000492 -0.002093
13.27704 2.69445 1.64090 -0.002619 -0.002224 0.000884
0.48267 1.86335 12.88734 0.002021 -0.001581 -0.002118
8.95419 4.09657 1.17981 -0.001799 -0.001189 0.003661
7.04672 5.28067 2.23327 -0.001682 -0.000219 -0.005363
8.49466 4.16324 6.12467 -0.001770 0.001199 0.003242
10.38948 2.92573 5.06354 -0.005601 0.001499 -0.004212
7.25611 9.14539 7.21409 -0.002177 0.005773 0.004194
3.13980 6.19395 7.17383 -0.007296 -0.007375 -0.003768
1.10759 10.20417 9.27928 -0.006567 -0.015055 -0.003588
13.42125 12.20278 9.92281 -0.000863 -0.007855 -0.001330
3.58776 0.31980 11.52186 -0.003822 -0.001083 -0.000984
4.74925 11.73744 11.01679 0.003663 -0.002984 0.001232
13.23793 3.38016 11.20461 0.003732 -0.004933 0.006053
11.51042 3.44440 9.41714 0.009577 0.000555 0.001299
1.17218 5.03400 6.91347 -0.002550 0.000623 -0.008570
2.91259 4.40635 8.55431 -0.004622 -0.003434 -0.004322
11.81843 7.33111 3.72307 0.000044 -0.001557 0.007567
9.73748 8.46368 8.22595 0.004063 -0.001151 -0.001665
7.79647 10.69729 2.45883 -0.000331 -0.009156 -0.003443
6.38213 12.59892 1.73363 -0.000467 -0.003031 -0.002061
7.87431 1.42185 5.00588 0.005791 0.002189 0.007452
9.29791 13.04885 5.74162 0.007196 -0.001225 0.007246
4.03611 2.71116 3.05624 0.004597 0.007275 0.008487
2.85172 3.46598 0.98928 -0.005644 0.007689 0.006064
5.86649 1.53458 12.05397 -0.002122 -0.002262 -0.012007
7.06936 0.84988 0.61643 0.001997 0.000143 -0.005087
11.28921 6.65010 10.35091 -0.004055 -0.004177 -0.004869
3.75540 2.88261 12.21921 -0.009859 -0.003425 0.000328
-----------------------------------------------------------------------------------
total drift: -0.022559 -0.025111 0.030448
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6390546127 eV
energy without entropy= -1428.6880769776 energy(sigma->0) = -1428.65539540
d Force = 0.4032542E-03[ 0.239E-03, 0.567E-03] d Energy = 0.4292593E-03-0.260E-04
d Force =-0.1106515E+01[-0.111E+01,-0.111E+01] d Ewald =-0.1106515E+01-0.158E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000429 1 .order -0.000403 -0.000567 -0.000239
(g-gl).g = 0.131E-02 g.g = 0.180E-02 gl.gl = 0.234E-02
g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.308E-03
gamma = 0.55988
trial = 0.28704
opt step = 0.49625 (harmonic = 0.49625) maximal distance =0.00129581
next E = -1428.639116 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2584526E-04 (-0.4117812E-02)
number of electron 692.0000091 magnetization
augmentation part 29.5082094 magnetization
free energy = -0.142863908172E+04 energy without entropy= -0.142868805165E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.7709473E-04 (-0.9584025E-04)
number of electron 692.0000091 magnetization
augmentation part 29.5082034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
0.8984
free energy = -0.142863915881E+04 energy without entropy= -0.142868816140E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.5479422E-05 (-0.2540754E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5082034 magnetization
free energy = -0.142863915333E+04 energy without entropy= -0.142868812086E+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 -55.2424 3 -55.2606 4 -57.1721 5 -55.1077
6 -55.3114 7 -55.3268 8 -55.2105 9 -57.2503 10 -57.2694
11 -55.3592 12 -54.4433 13 -54.3238 14 -55.8752 15 -54.3748
16 -54.4939 17 -55.6865 18 -54.2641 19 -54.3664 20 -55.4122
21 -54.4192 22 -54.2579 23 -57.4337 24 -55.5442 25 -55.5388
26 -57.4757 27 -55.4414 28 -55.5485 29 -55.5156 30 -55.3646
31 -57.4145 32 -57.4556 33 -55.3316 34 -54.1349 35 -54.0863
36 -55.4445 37 -53.8931 38 -54.1548 39 -55.5877 40 -54.1542
41 -54.3218 42 -55.2700 43 -54.2820 44 -54.1420 45 -57.3190
46 -55.3479 47 -55.4281 48 -57.3134 49 -55.2961 50 -55.4971
51 -55.2722 52 -55.2184 53 -56.9573 54 -57.5074 55 -55.3867
56 -54.2174 57 -54.3065 58 -55.7166 59 -54.1921 60 -54.2894
61 -55.9949 62 -54.4024 63 -54.5747 64 -55.4185 65 -54.6783
66 -54.5218 67 -57.2323 68 -55.4070 69 -55.4047 70 -57.2932
71 -55.2450 72 -55.3488 73 -55.3969 74 -55.3267 75 -57.3376
76 -57.1813 77 -55.3268 78 -54.1894 79 -54.2406 80 -55.7653
81 -54.1520 82 -54.2021 83 -56.4628 84 -55.0518 85 -55.0472
86 -56.0598 87 -55.1930 88 -54.6322 89 -57.8840 90 -55.6146
91 -55.6189 92 -57.7282 93 -55.4256 94 -55.4539 95 -55.4369
96 -55.4155 97 -57.3618 98 -57.3051 99 -55.4611 100 -54.5580
101 -54.4450 102 -55.8776 103 -54.3284 104 -54.5354 105 -55.4750
106 -53.8035 107 -53.8651 108 -53.6651 109 -53.9923 110 -54.0602
111 -70.2719 112 -70.6272 113 -70.9190 114 -70.8818 115 -70.6989
116 -70.5763 117 -70.6044 118 -70.7040 119 -71.1975 120 -70.8066
121 -77.2683 122 -75.8487 123 -75.8174 124 -75.9523 125 -76.0054
126 -76.8730 127 -76.1040 128 -76.1977 129 -76.1553 130 -76.1595
131 -77.3082 132 -76.0956 133 -75.9495 134 -75.5368 135 -75.7615
136 -77.1918 137 -75.8636 138 -76.0263 139 -76.0230 140 -75.8862
141 -77.1458 142 -76.7034 143 -76.4507 144 -76.0777 145 -75.9928
146 -37.9651 147 -38.1184 148 -37.6297 149 -37.6405 150 -37.7609
151 -37.7713 152 -37.4778 153 -37.5160 154 -37.7558 155 -37.6575
156 -38.4148 157 -38.2250 158 -37.2959 159 -37.4219 160 -36.9686
161 -37.2902 162 -37.3429 163 -37.4321 164 -37.5868 165 -37.4513
166 -38.2997 167 -38.1313 168 -37.2536 169 -37.7263 170 -37.4182
171 -37.4449 172 -37.6342 173 -37.7336 174 -38.0386 175 -37.8703
176 -38.1841 177 -38.2749 178 -37.2850 179 -37.6925 180 -37.3847
181 -37.2125 182 -37.8874 183 -38.1196 184 -38.1931 185 -37.7479
186 -38.3366 187 -38.3740 188 -37.7168 189 -37.7590 190 -37.6122
191 -37.8281 192 -36.9040 193 -37.0569 194 -37.3465 195 -37.5918
196 -39.8512 197 -36.8260
E-fermi : -0.4046 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9934 2.00000
2 -22.6680 2.00000
3 -22.6618 2.00000
4 -22.6309 2.00000
5 -22.6159 2.00000
6 -22.5824 2.00000
7 -22.5708 2.00000
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10 -22.4468 2.00000
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15 -22.2293 2.00000
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25 -21.4931 2.00000
26 -20.2752 2.00000
27 -19.9573 2.00000
28 -19.8912 2.00000
29 -19.8759 2.00000
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31 -19.7347 2.00000
32 -19.7341 2.00000
33 -19.6933 2.00000
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35 -19.3854 2.00000
36 -18.1644 2.00000
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50 -16.4100 2.00000
51 -16.0242 2.00000
52 -15.9587 2.00000
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54 -15.7565 2.00000
55 -15.6247 2.00000
56 -15.3663 2.00000
57 -15.2748 2.00000
58 -15.2572 2.00000
59 -15.0710 2.00000
60 -15.0120 2.00000
61 -14.9924 2.00000
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63 -14.7558 2.00000
64 -14.7268 2.00000
65 -14.4251 2.00000
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68 -14.2212 2.00000
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91 -12.1741 2.00000
92 -12.0033 2.00000
93 -11.9734 2.00000
94 -11.7454 2.00000
95 -11.6996 2.00000
96 -11.6238 2.00000
97 -11.4662 2.00000
98 -11.4528 2.00000
99 -11.3271 2.00000
100 -11.2134 2.00000
101 -11.1690 2.00000
102 -11.0735 2.00000
103 -11.0455 2.00000
104 -10.9952 2.00000
105 -10.9775 2.00000
106 -10.8998 2.00000
107 -10.8357 2.00000
108 -10.6929 2.00000
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110 -10.5723 2.00000
111 -10.5511 2.00000
112 -10.5340 2.00000
113 -10.4235 2.00000
114 -10.3803 2.00000
115 -10.3389 2.00000
116 -10.2712 2.00000
117 -10.2687 2.00000
118 -10.2061 2.00000
119 -10.1886 2.00000
120 -10.1072 2.00000
121 -10.0587 2.00000
122 -10.0078 2.00000
123 -9.9221 2.00000
124 -9.8037 2.00000
125 -9.7138 2.00000
126 -9.5759 2.00000
127 -9.4755 2.00000
128 -9.4200 2.00000
129 -9.3311 2.00000
130 -9.2205 2.00000
131 -9.1763 2.00000
132 -9.1170 2.00000
133 -9.0987 2.00000
134 -9.0450 2.00000
135 -8.9541 2.00000
136 -8.8635 2.00000
137 -8.8198 2.00000
138 -8.8020 2.00000
139 -8.7901 2.00000
140 -8.7101 2.00000
141 -8.6993 2.00000
142 -8.4675 2.00000
143 -8.4025 2.00000
144 -8.3524 2.00000
145 -8.2869 2.00000
146 -8.1421 2.00000
147 -8.1073 2.00000
148 -8.0822 2.00000
149 -8.0113 2.00000
150 -7.9031 2.00000
151 -7.8644 2.00000
152 -7.8468 2.00000
153 -7.7986 2.00000
154 -7.7833 2.00000
155 -7.7106 2.00000
156 -7.6719 2.00000
157 -7.6274 2.00000
158 -7.5765 2.00000
159 -7.5299 2.00000
160 -7.4252 2.00000
161 -7.3929 2.00000
162 -7.3457 2.00000
163 -7.2985 2.00000
164 -7.2170 2.00000
165 -7.1966 2.00000
166 -7.1596 2.00000
167 -7.1438 2.00000
168 -7.1235 2.00000
169 -7.1185 2.00000
170 -7.1014 2.00000
171 -7.0574 2.00000
172 -7.0342 2.00000
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174 -7.0050 2.00000
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178 -6.8908 2.00000
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186 -6.6871 2.00000
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188 -6.6380 2.00000
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190 -6.5719 2.00000
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193 -6.4609 2.00000
194 -6.4407 2.00000
195 -6.3998 2.00000
196 -6.3833 2.00000
197 -6.3785 2.00000
198 -6.3563 2.00000
199 -6.3369 2.00000
200 -6.2955 2.00000
201 -6.2705 2.00000
202 -6.2259 2.00000
203 -6.1960 2.00000
204 -6.1817 2.00000
205 -6.1466 2.00000
206 -6.1299 2.00000
207 -6.1062 2.00000
208 -6.0994 2.00000
209 -6.0526 2.00000
210 -6.0251 2.00000
211 -6.0049 2.00000
212 -5.9947 2.00000
213 -5.9530 2.00000
214 -5.9448 2.00000
215 -5.9197 2.00000
216 -5.9076 2.00000
217 -5.8913 2.00000
218 -5.8697 2.00000
219 -5.8524 2.00000
220 -5.8302 2.00000
221 -5.7978 2.00000
222 -5.7701 2.00000
223 -5.7553 2.00000
224 -5.7129 2.00000
225 -5.6920 2.00000
226 -5.6830 2.00000
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231 -5.5336 2.00000
232 -5.5210 2.00000
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236 -5.4021 2.00000
237 -5.3796 2.00000
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240 -5.3097 2.00000
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242 -5.2576 2.00000
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244 -5.2064 2.00000
245 -5.1941 2.00000
246 -5.1805 2.00000
247 -5.1215 2.00000
248 -5.1050 2.00000
249 -5.0933 2.00000
250 -5.0811 2.00000
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252 -5.0117 2.00000
253 -4.9803 2.00000
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255 -4.9417 2.00000
256 -4.9218 2.00000
257 -4.8548 2.00000
258 -4.8438 2.00000
259 -4.8176 2.00000
260 -4.7850 2.00000
261 -4.7697 2.00000
262 -4.7404 2.00000
263 -4.6952 2.00000
264 -4.6424 2.00000
265 -4.6296 2.00000
266 -4.5615 2.00000
267 -4.4914 2.00000
268 -4.4007 2.00000
269 -4.3444 2.00000
270 -4.3163 2.00000
271 -4.2957 2.00000
272 -4.1464 2.00000
273 -4.1453 2.00000
274 -4.1120 2.00000
275 -4.0815 2.00000
276 -3.9928 2.00000
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278 -3.8674 2.00000
279 -3.8144 2.00000
280 -3.7116 2.00000
281 -3.6064 2.00000
282 -3.5642 2.00000
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284 -3.4453 2.00000
285 -3.4268 2.00000
286 -3.4113 2.00000
287 -3.2732 2.00000
288 -3.1378 2.00000
289 -3.0624 2.00000
290 -2.9871 2.00000
291 -2.9355 2.00000
292 -2.9098 2.00000
293 -2.8736 2.00000
294 -2.8714 2.00000
295 -2.8497 2.00000
296 -2.8136 2.00000
297 -2.7849 2.00000
298 -2.7554 2.00000
299 -2.7455 2.00000
300 -2.6827 2.00000
301 -2.6399 2.00000
302 -2.6311 2.00000
303 -2.6043 2.00000
304 -2.5640 2.00000
305 -2.5171 2.00000
306 -2.4969 2.00000
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316 -2.2221 2.00000
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342 -0.9002 2.00255
343 -0.7294 2.04392
344 -0.6534 2.07080
345 -0.5631 1.97612
346 -0.5409 1.90660
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348 0.5854 -0.00000
349 0.7864 -0.00000
350 0.8453 -0.00000
351 1.0193 -0.00000
352 1.1482 -0.00000
353 1.5988 -0.00000
354 1.6206 -0.00000
355 1.7682 -0.00000
356 1.7922 -0.00000
357 1.8430 -0.00000
358 1.9085 -0.00000
359 1.9235 -0.00000
360 2.1152 -0.00000
361 2.1765 -0.00000
362 2.6797 -0.00000
363 2.9201 -0.00000
364 3.0157 -0.00000
365 3.0268 -0.00000
366 3.0767 -0.00000
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370 3.3018 -0.00000
371 3.3160 -0.00000
372 3.3555 -0.00000
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376 3.5484 -0.00000
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383 4.0694 -0.00000
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391 4.7243 -0.00000
392 4.7584 -0.00000
393 4.7997 -0.00000
394 4.8241 -0.00000
395 4.8659 -0.00000
396 4.9369 0.00000
397 4.9564 0.00000
398 4.9842 0.00000
399 5.0055 0.00000
400 5.0302 0.00000
401 5.0422 0.00000
402 5.0911 0.00000
403 5.1010 0.00000
404 5.1332 0.00000
405 5.2179 0.00000
406 5.2467 0.00000
407 5.3683 0.00000
408 5.4098 0.00000
409 5.4658 0.00000
410 5.5339 0.00000
411 5.6005 0.00000
412 5.6651 0.00000
413 5.7049 0.00000
414 5.8002 0.00000
415 5.8710 0.00000
416 5.9431 0.00000
417 5.9847 0.00000
418 6.0749 0.00000
419 6.1444 0.00000
420 6.1740 0.00000
421 6.2124 0.00000
422 6.2756 0.00000
423 6.3208 0.00000
424 6.3519 0.00000
425 6.3596 0.00000
426 6.4298 0.00000
427 6.5077 0.00000
428 6.5626 0.00000
429 6.5875 0.00000
430 6.6719 0.00000
431 6.6941 0.00000
432 6.7139 0.00000
433 6.7265 0.00000
434 6.7777 0.00000
435 6.7928 0.00000
436 6.8462 0.00000
437 6.8764 0.00000
438 6.9146 0.00000
439 6.9356 0.00000
440 6.9947 0.00000
441 7.0017 0.00000
442 7.0253 0.00000
443 7.0765 0.00000
444 7.1294 0.00000
445 7.1440 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
9.132 -4.361 -0.454 -0.030 -0.312 -0.106 -0.003 -0.069
-4.361 2.235 0.287 0.052 0.239 0.067 0.003 0.045
-0.454 0.287 1.890 -0.198 0.245 0.204 -0.039 0.035
-0.030 0.052 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.312 0.239 0.245 0.209 1.525 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 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 -3788.94412 177.33662 -2974.25959 -175.31870 2250.61696 1134.24217
Hartree 6036.05889 9713.84523 6523.11940 -302.80998 1148.17893 218.85909
E(xc) -2772.57381 -2774.17225 -2772.10670 1.00513 5.77068 4.90703
Local -10880.38799-18610.55013-12237.10779 505.10793 -3328.03359 -1273.07972
n-local -1259.87024 -1258.67735 -1257.85410 -8.24226 0.13054 -5.21268
augment 137.11986 139.36717 140.81776 -0.35848 2.28726 0.23348
Kinetic 11612.62252 11700.24473 11662.32129 -17.00329 -80.35032 -75.48378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1605119 -16.7915991 -19.2553476 2.3803631 -1.3995390 4.4655858
in kB -13.1483662 -10.9512147 -12.5580323 1.5524351 -0.9127572 2.9123842
external PRESSURE = -12.2192044 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.100E+02 0.379E+01 0.596E+02 0.687E-12 0.895E-12 0.165E-11 -.101E+02 -.380E+01 -.597E+02 0.791E-02 -.678E-02 0.470E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61693 6.01465 11.87583 0.010625 0.035738 -0.006545
0.30739 6.71949 12.47584 0.002036 -0.001381 0.005043
0.39054 7.99347 11.89508 0.007563 -0.003954 0.010727
12.78022 8.10472 10.86516 -0.000801 -0.018690 0.006086
1.31075 8.94061 12.32908 0.005303 0.000225 0.008020
2.12102 8.53054 13.38179 0.003450 -0.001491 0.000579
2.04806 7.24924 0.47654 0.008208 0.005199 0.008364
1.14633 6.29138 0.02863 0.004224 0.004912 0.002673
2.89412 7.22536 1.69776 -0.002957 0.020650 -0.005455
3.01179 9.36524 0.75229 0.005600 0.009145 0.001067
3.65681 9.12866 3.12103 0.005447 0.015190 0.012925
4.59405 10.15129 3.25530 0.005972 0.011277 0.001433
4.68521 10.87078 4.44841 -0.021494 -0.018605 0.015442
3.83197 10.54538 5.50138 -0.000142 -0.018790 -0.027909
2.90029 9.50649 5.37607 0.012473 0.010720 -0.013820
2.81282 8.79931 4.19071 -0.008773 0.000813 0.011254
4.47594 12.35155 7.01909 -0.006714 -0.010630 -0.000265
5.86369 12.45305 7.05926 0.009560 -0.001287 -0.002427
6.44151 0.04301 7.63930 0.016357 0.001654 -0.001839
5.62824 1.04974 8.16220 0.000071 0.003263 0.003360
4.23610 0.95430 8.07918 0.000654 -0.001561 -0.003155
3.66508 13.37189 7.50300 0.001656 0.015070 0.004991
7.17887 2.07946 9.85934 0.012743 -0.027133 0.007138
7.29999 3.45196 10.42287 0.003947 0.005319 0.008876
6.34430 4.26460 9.80472 0.001019 -0.006662 -0.001880
5.65658 3.46300 8.76970 0.015521 0.002067 0.013894
6.14504 5.59875 10.14498 0.010348 0.005366 0.003295
7.01954 6.08562 11.10867 -0.003889 -0.005073 -0.005979
7.99480 5.28072 11.70321 0.004620 0.018368 0.006257
8.16056 3.93339 11.40411 -0.013284 -0.010083 -0.010479
8.84962 6.13898 12.55241 -0.021705 0.008691 -0.019662
7.21663 7.48152 11.58081 0.007391 0.010459 0.003910
9.26869 8.60011 12.53700 0.008255 -0.005929 -0.003139
10.26503 8.54621 0.04750 0.003823 0.004173 -0.001486
11.25169 9.52250 0.08441 -0.005669 0.002626 -0.003328
11.22408 10.57635 12.64548 0.011530 0.008597 -0.008663
10.19554 10.67574 11.70911 0.004084 -0.009846 0.000315
9.21987 9.68618 11.64797 0.005232 0.002903 -0.006996
12.57661 12.02375 0.42394 0.002906 0.003709 0.000256
0.44581 12.15398 0.79845 0.003648 -0.000724 -0.000364
0.76553 12.55611 2.10097 0.014187 -0.002368 -0.000370
13.20667 12.86111 2.99222 -0.005990 0.002240 0.004808
11.87271 12.83884 2.56226 -0.005619 -0.003766 0.001038
11.55201 12.40630 1.29179 0.000481 0.001726 0.001960
12.55436 12.38238 5.28719 -0.007373 -0.011338 -0.005581
12.60764 13.09891 6.56686 0.002793 0.002628 -0.005212
0.18971 0.48225 6.49924 0.001117 0.003023 0.004805
0.67430 0.53075 5.07516 -0.009150 -0.009300 0.009186
0.60741 1.17646 7.63188 -0.009735 -0.005540 0.002359
13.30874 0.97283 8.78132 0.009888 0.003920 -0.015081
12.14741 0.20542 8.75993 0.001748 0.005181 0.013743
11.78451 12.95764 7.67258 -0.008721 -0.006180 -0.010169
11.45731 0.30781 10.05839 -0.032006 -0.011152 0.006997
0.04263 1.49946 10.19418 -0.002083 0.001117 0.004064
11.92142 1.48190 12.21349 -0.008889 -0.003349 -0.006879
10.57114 1.49525 12.61001 -0.006458 0.004305 0.005192
10.20297 1.94372 0.40699 -0.004110 0.003442 -0.003251
11.17259 2.41119 1.29564 0.002514 0.001903 -0.002386
12.51897 2.37447 0.92382 -0.006293 0.001465 -0.004021
12.89448 1.90215 13.13951 0.001656 0.003055 -0.000132
9.77568 3.40935 3.05645 0.003221 0.002701 -0.004184
8.82689 4.05821 2.25857 -0.005230 0.001181 -0.005158
7.76331 4.74247 2.85505 0.003099 -0.003290 -0.002791
7.63642 4.78318 4.24209 -0.006196 0.010274 0.003324
8.58099 4.11770 5.03660 0.003053 -0.002996 0.000184
9.63883 3.43099 4.45306 -0.002018 0.001430 -0.002897
5.40315 5.41245 5.41268 0.016044 0.018868 0.002947
5.12802 6.55576 6.35874 -0.007356 -0.005210 -0.002158
6.23767 7.40991 6.34633 -0.000557 -0.015028 -0.013788
7.18345 6.91671 5.32080 -0.021790 -0.015023 0.009735
6.38225 8.49423 7.20822 -0.023693 0.005708 0.014611
5.31122 8.70613 8.06572 0.001218 0.008136 0.001948
4.15793 7.91996 8.02999 -0.005517 0.011794 0.001946
4.03451 6.81196 7.18787 0.003796 -0.005594 -0.009506
3.15371 8.54891 8.93710 0.030358 0.013578 -0.011655
5.11055 9.81134 9.03406 0.014534 0.017595 0.007423
3.04920 10.84613 10.00428 -0.000226 -0.008123 -0.003703
1.68524 11.00382 9.73491 -0.004541 -0.001425 -0.003350
1.01946 12.17620 10.08436 -0.003571 0.009025 0.000917
1.72499 13.25652 10.62244 -0.003345 0.015359 0.006431
3.05498 13.05652 11.00864 -0.007446 -0.012389 -0.007895
3.70917 11.85691 10.72576 -0.001060 -0.003277 -0.000342
1.49794 3.64528 10.03491 0.021505 0.002085 0.015970
0.09481 3.07563 10.19473 -0.000432 -0.006882 -0.016355
12.56755 3.60862 9.21003 -0.006539 0.005882 0.001271
12.96273 4.33008 8.13460 -0.009580 -0.001296 -0.000118
0.90072 4.55080 7.85217 0.003879 -0.003854 -0.003294
1.85957 4.19548 8.73728 0.005934 -0.006640 -0.001873
11.07973 5.90747 7.93493 0.007033 0.000332 -0.009580
10.87261 7.03712 7.02182 0.001664 -0.008401 0.003187
11.51452 6.75253 5.80751 -0.006330 0.006072 0.000448
12.29757 5.50427 5.99015 0.007167 -0.012010 -0.000661
11.38850 7.58036 4.69397 -0.001246 -0.003649 0.000253
10.63180 8.72784 4.91066 -0.000912 -0.006173 0.005682
10.10939 9.05807 6.16326 0.000406 -0.002226 0.003017
10.18891 8.21990 7.26401 0.000361 0.002721 -0.019891
9.33144 10.30673 6.03956 0.024008 -0.020587 -0.021818
10.09984 9.71362 3.93267 -0.000036 0.002352 -0.017699
8.61784 11.74463 4.15698 -0.005459 -0.005484 -0.000173
7.82363 11.63608 3.01102 0.008155 -0.002679 0.009046
7.03668 12.71124 2.59684 0.000724 -0.001663 -0.008325
7.04640 0.36108 3.34148 -0.003872 0.020964 -0.000377
7.88422 0.48341 4.45520 0.011216 -0.002136 0.001940
8.66986 12.95665 4.85834 0.004182 -0.012430 0.005624
5.59819 1.72611 1.94908 -0.001511 0.005205 -0.004541
4.41518 2.46187 2.06457 0.015346 -0.010191 -0.008994
3.76654 2.87729 0.90477 -0.012299 0.006804 0.003004
4.27843 2.55398 13.11531 0.008472 -0.003355 0.007770
5.45714 1.81385 13.02488 -0.000462 -0.006744 -0.007152
6.13699 1.40585 0.70095 -0.016884 0.005185 0.012687
12.07281 6.90554 10.96059 -0.003988 -0.009132 -0.000883
3.39091 8.54577 1.85132 -0.005543 -0.008934 -0.018904
6.18478 2.16189 8.84990 0.002583 -0.011438 -0.006880
8.41435 7.47593 12.34003 0.004015 0.004794 -0.003267
13.38684 13.07796 4.39067 -0.001837 -0.004155 -0.005333
12.27932 1.06125 10.89745 -0.003832 0.006922 -0.005695
6.71511 5.66368 4.90354 0.001508 -0.009579 -0.005162
3.75302 9.71997 9.46979 -0.002514 0.004330 -0.000832
12.04391 5.07001 7.33650 -0.003806 0.005463 0.005297
9.30797 10.62259 4.67703 -0.002071 0.006252 -0.004869
3.79769 11.17589 6.71920 -0.004299 0.013206 0.022957
12.19951 4.89006 12.11938 -0.012486 -0.036625 0.006868
12.53109 9.00988 10.08167 0.001151 0.003854 -0.005463
3.09318 6.29876 2.46804 0.001521 -0.010721 0.016771
3.31917 10.53792 0.60708 -0.003793 -0.001157 -0.002247
12.25130 11.52312 12.64129 0.002836 -0.005358 -0.011012
7.76077 1.06492 10.20423 -0.009152 0.018745 0.006827
4.80461 3.83671 7.97514 0.002022 0.008274 -0.004235
9.76664 5.78066 13.27348 0.012715 -0.004080 0.012851
6.51021 8.45281 11.35581 -0.010033 0.006877 -0.009515
10.92231 2.79250 2.60649 -0.003809 -0.000200 0.000976
11.94456 11.34881 5.04676 0.003350 0.006720 0.004309
1.50648 1.26328 4.57265 0.009131 0.007552 -0.005251
10.35409 13.37105 10.31582 0.015753 0.013462 -0.007442
2.27034 3.70436 10.99867 -0.007234 -0.007814 -0.022919
1.22856 1.01047 10.82765 0.013564 -0.008866 0.002828
4.70321 4.46469 5.12408 -0.017686 -0.015898 -0.006045
8.18112 7.47202 4.88227 0.009736 0.011846 -0.000162
2.01559 8.14856 9.15033 -0.025652 -0.007425 0.007265
5.92136 10.65495 9.36988 -0.010172 -0.014548 -0.010857
6.22739 1.43931 3.14714 0.007214 -0.002226 0.013393
10.52883 5.69907 9.01456 -0.005198 0.000270 0.004737
13.04271 4.93948 5.20902 -0.000397 -0.003481 -0.008433
8.77515 10.92375 6.94396 -0.016894 0.016854 0.029715
10.24430 9.73528 2.72486 -0.003729 -0.002573 0.028342
1.35103 9.94669 11.91687 0.002905 -0.002444 0.000956
1.05451 5.30556 0.48520 -0.003737 -0.000728 0.003960
5.22890 10.41521 2.41254 0.005380 0.000242 -0.009396
5.39830 11.68794 4.53831 0.003037 0.004605 -0.001540
2.22522 9.29493 6.20550 -0.007656 0.000368 0.003161
2.07022 8.00922 4.08224 -0.005947 0.001621 -0.000780
6.50824 11.64740 6.71431 0.002322 0.006963 0.008997
7.52463 0.09915 7.73476 0.001852 0.003684 0.001922
3.61029 1.73419 8.50647 -0.004699 0.003170 -0.002009
2.58750 13.22918 7.48967 0.003407 -0.001409 0.002921
5.38748 6.21607 9.66474 0.003990 0.010241 0.002087
8.93650 3.32616 11.87035 -0.002695 -0.002529 0.005051
10.28580 7.73517 0.76706 0.000284 0.001028 0.011326
12.02238 9.47966 0.85221 0.002905 0.003968 0.006102
10.15488 11.52451 11.02951 0.004433 0.002372 -0.009918
8.42387 9.77235 10.90963 -0.002110 -0.007323 -0.006808
1.24220 11.88942 0.10262 -0.001793 0.002536 0.006038
1.80801 12.58834 2.41913 0.002120 -0.002215 0.002437
11.07638 13.13462 3.24453 -0.004689 0.003475 0.001074
10.51214 12.33750 0.97521 0.004937 0.002776 -0.001800
1.47071 1.83943 7.60005 0.005180 0.001826 0.000156
10.92463 12.28570 7.70487 0.003755 0.007563 0.003426
9.80587 1.12110 11.93268 -0.010459 -0.000291 -0.003853
9.15401 1.90667 0.69981 -0.001606 -0.000036 -0.001506
13.27682 2.69442 1.64079 -0.000920 -0.001802 0.001699
0.48256 1.86325 12.88733 0.001209 -0.001723 -0.002859
8.95396 4.09671 1.17981 -0.001523 -0.001531 0.002313
7.04652 5.28065 2.23319 -0.002700 0.000335 -0.005532
8.49459 4.16323 6.12453 -0.002014 0.001105 0.004648
10.38932 2.92587 5.06334 -0.004314 0.000589 -0.003941
7.25581 9.14537 7.21407 0.001340 0.007830 0.003534
3.13958 6.19387 7.17371 -0.004981 -0.006096 -0.003688
1.10736 10.20418 9.27905 -0.006295 -0.012394 -0.002108
13.42115 12.20265 9.92272 -0.003534 -0.006176 -0.001270
3.58756 0.31976 11.52160 -0.001418 0.001436 0.001153
4.74904 11.73766 11.01673 0.005609 -0.005215 0.000764
13.23826 3.38001 11.20452 0.003962 -0.003742 0.006728
11.51053 3.44435 9.41729 0.010612 0.000864 0.000918
1.17207 5.03398 6.91316 -0.003740 -0.003077 -0.001978
2.91263 4.40610 8.55382 -0.004748 -0.004019 -0.003231
11.81849 7.33104 3.72322 0.001423 -0.002427 0.004212
9.73772 8.46352 8.22599 -0.001130 0.001680 0.008571
7.79633 10.69719 2.45894 0.000208 -0.007208 -0.002286
6.38233 12.59884 1.73379 -0.000804 -0.002142 -0.002167
7.87452 1.42181 5.00598 0.006324 0.000048 0.006553
9.29789 13.04884 5.74172 0.010522 -0.001661 0.011375
4.03664 2.71125 3.05654 0.002185 0.009018 0.011961
2.85177 3.46601 0.98979 -0.001482 0.004959 0.004862
5.86611 1.53419 12.05392 -0.003350 -0.001502 -0.008681
7.06932 0.84967 0.61633 0.007246 -0.003185 -0.005970
11.28939 6.64982 10.35103 -0.002724 -0.003058 -0.004029
3.75522 2.88247 12.21964 -0.013124 -0.001384 -0.005954
-----------------------------------------------------------------------------------
total drift: -0.024794 -0.021745 0.012893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6391533335 eV
energy without entropy= -1428.6881208617 energy(sigma->0) = -1428.65547584
d Force = 0.9466869E-04[ 0.150E-04, 0.174E-03] d Energy = 0.9872081E-04-0.405E-05
d Force =-0.8070598E+00[-0.807E+00,-0.807E+00] d Ewald =-0.8070603E+00 0.428E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2131759E-03 (-0.4929610E-02)
number of electron 692.0000092 magnetization
augmentation part 29.5080251 magnetization
free energy = -0.142863937199E+04 energy without entropy= -0.142868831105E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.7947657E-04 (-0.1031534E-03)
number of electron 692.0000092 magnetization
augmentation part 29.5079942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
1.0008
free energy = -0.142863945147E+04 energy without entropy= -0.142868836147E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) : 0.4801630E-05 (-0.2961831E-05)
number of electron 692.0000092 magnetization
augmentation part 29.5079942 magnetization
free energy = -0.142863944666E+04 energy without entropy= -0.142868834982E+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 -55.2427 3 -55.2607 4 -57.1715 5 -55.1079
6 -55.3115 7 -55.3269 8 -55.2106 9 -57.2502 10 -57.2700
11 -55.3596 12 -54.4437 13 -54.3242 14 -55.8751 15 -54.3748
16 -54.4941 17 -55.6864 18 -54.2640 19 -54.3667 20 -55.4123
21 -54.4193 22 -54.2576 23 -57.4340 24 -55.5438 25 -55.5385
26 -57.4750 27 -55.4410 28 -55.5479 29 -55.5154 30 -55.3641
31 -57.4139 32 -57.4559 33 -55.3312 34 -54.1346 35 -54.0854
36 -55.4439 37 -53.8924 38 -54.1545 39 -55.5875 40 -54.1541
41 -54.3218 42 -55.2699 43 -54.2820 44 -54.1420 45 -57.3191
46 -55.3479 47 -55.4281 48 -57.3129 49 -55.2962 50 -55.4970
51 -55.2720 52 -55.2183 53 -56.9577 54 -57.5073 55 -55.3863
56 -54.2169 57 -54.3061 58 -55.7164 59 -54.1917 60 -54.2890
61 -55.9948 62 -54.4020 63 -54.5746 64 -55.4187 65 -54.6782
66 -54.5215 67 -57.2317 68 -55.4070 69 -55.4046 70 -57.2926
71 -55.2449 72 -55.3488 73 -55.3971 74 -55.3271 75 -57.3375
76 -57.1825 77 -55.3275 78 -54.1899 79 -54.2408 80 -55.7658
81 -54.1523 82 -54.2026 83 -56.4625 84 -55.0514 85 -55.0468
86 -56.0597 87 -55.1935 88 -54.6320 89 -57.8840 90 -55.6145
91 -55.6189 92 -57.7289 93 -55.4253 94 -55.4540 95 -55.4369
96 -55.4152 97 -57.3616 98 -57.3051 99 -55.4614 100 -54.5582
101 -54.4450 102 -55.8778 103 -54.3286 104 -54.5354 105 -55.4747
106 -53.8031 107 -53.8648 108 -53.6646 109 -53.9921 110 -54.0599
111 -70.2728 112 -70.6279 113 -70.9184 114 -70.8831 115 -70.6985
116 -70.5756 117 -70.6053 118 -70.7057 119 -71.1984 120 -70.8069
121 -77.2683 122 -75.8476 123 -75.8164 124 -75.9515 125 -76.0061
126 -76.8728 127 -76.1048 128 -76.1967 129 -76.1540 130 -76.1598
131 -77.3083 132 -76.0960 133 -75.9487 134 -75.5377 135 -75.7614
136 -77.1928 137 -75.8622 138 -76.0252 139 -76.0221 140 -75.8877
141 -77.1464 142 -76.7030 143 -76.4519 144 -76.0774 145 -75.9926
146 -37.9639 147 -38.1177 148 -37.6299 149 -37.6397 150 -37.7613
151 -37.7709 152 -37.4792 153 -37.5163 154 -37.7557 155 -37.6585
156 -38.4149 157 -38.2253 158 -37.2947 159 -37.4219 160 -36.9688
161 -37.2893 162 -37.3427 163 -37.4330 164 -37.5875 165 -37.4511
166 -38.2990 167 -38.1319 168 -37.2529 169 -37.7257 170 -37.4177
171 -37.4447 172 -37.6349 173 -37.7338 174 -38.0390 175 -37.8705
176 -38.1833 177 -38.2734 178 -37.2843 179 -37.6935 180 -37.3846
181 -37.2131 182 -37.8862 183 -38.1203 184 -38.1914 185 -37.7486
186 -38.3380 187 -38.3753 188 -37.7158 189 -37.7594 190 -37.6114
191 -37.8295 192 -36.9027 193 -37.0560 194 -37.3451 195 -37.5911
196 -39.8509 197 -36.8258
E-fermi : -0.4042 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9930 2.00000
2 -22.6672 2.00000
3 -22.6625 2.00000
4 -22.6305 2.00000
5 -22.6161 2.00000
6 -22.5813 2.00000
7 -22.5711 2.00000
8 -22.5389 2.00000
9 -22.4703 2.00000
10 -22.4465 2.00000
11 -22.4034 2.00000
12 -22.4007 2.00000
13 -22.3548 2.00000
14 -22.2955 2.00000
15 -22.2272 2.00000
16 -22.1059 2.00000
17 -22.0925 2.00000
18 -21.9846 2.00000
19 -21.9349 2.00000
20 -21.8988 2.00000
21 -21.8859 2.00000
22 -21.8687 2.00000
23 -21.7967 2.00000
24 -21.7429 2.00000
25 -21.4943 2.00000
26 -20.2760 2.00000
27 -19.9570 2.00000
28 -19.8918 2.00000
29 -19.8758 2.00000
30 -19.7738 2.00000
31 -19.7350 2.00000
32 -19.7340 2.00000
33 -19.6936 2.00000
34 -19.6499 2.00000
35 -19.3852 2.00000
36 -18.1648 2.00000
37 -18.1063 2.00000
38 -17.9781 2.00000
39 -17.9328 2.00000
40 -17.7552 2.00000
41 -17.2846 2.00000
42 -17.1352 2.00000
43 -17.1194 2.00000
44 -16.9810 2.00000
45 -16.9077 2.00000
46 -16.8487 2.00000
47 -16.7683 2.00000
48 -16.6919 2.00000
49 -16.5946 2.00000
50 -16.4091 2.00000
51 -16.0242 2.00000
52 -15.9587 2.00000
53 -15.8626 2.00000
54 -15.7567 2.00000
55 -15.6251 2.00000
56 -15.3661 2.00000
57 -15.2753 2.00000
58 -15.2569 2.00000
59 -15.0701 2.00000
60 -15.0119 2.00000
61 -14.9923 2.00000
62 -14.7860 2.00000
63 -14.7560 2.00000
64 -14.7269 2.00000
65 -14.4253 2.00000
66 -14.3426 2.00000
67 -14.2916 2.00000
68 -14.2218 2.00000
69 -14.2000 2.00000
70 -14.1791 2.00000
71 -14.0900 2.00000
72 -14.0313 2.00000
73 -13.9918 2.00000
74 -13.9738 2.00000
75 -13.9299 2.00000
76 -13.8718 2.00000
77 -13.7168 2.00000
78 -13.6523 2.00000
79 -13.4949 2.00000
80 -13.3895 2.00000
81 -13.0453 2.00000
82 -12.9249 2.00000
83 -12.8848 2.00000
84 -12.7904 2.00000
85 -12.6655 2.00000
86 -12.5687 2.00000
87 -12.5488 2.00000
88 -12.5096 2.00000
89 -12.4507 2.00000
90 -12.2893 2.00000
91 -12.1741 2.00000
92 -12.0031 2.00000
93 -11.9731 2.00000
94 -11.7459 2.00000
95 -11.7003 2.00000
96 -11.6240 2.00000
97 -11.4662 2.00000
98 -11.4528 2.00000
99 -11.3276 2.00000
100 -11.2134 2.00000
101 -11.1688 2.00000
102 -11.0738 2.00000
103 -11.0454 2.00000
104 -10.9953 2.00000
105 -10.9776 2.00000
106 -10.8999 2.00000
107 -10.8361 2.00000
108 -10.6933 2.00000
109 -10.6539 2.00000
110 -10.5725 2.00000
111 -10.5510 2.00000
112 -10.5340 2.00000
113 -10.4237 2.00000
114 -10.3804 2.00000
115 -10.3391 2.00000
116 -10.2715 2.00000
117 -10.2686 2.00000
118 -10.2059 2.00000
119 -10.1884 2.00000
120 -10.1070 2.00000
121 -10.0584 2.00000
122 -10.0076 2.00000
123 -9.9220 2.00000
124 -9.8035 2.00000
125 -9.7138 2.00000
126 -9.5761 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 -3788.89565 177.46511 -2973.88718 -175.01251 2250.30890 1134.42402
Hartree 6036.14104 9714.16843 6523.24255 -302.60026 1147.95171 218.91506
E(xc) -2772.57495 -2774.17394 -2772.10592 1.00571 5.77007 4.90744
Local -10880.50465-18611.06359-12237.57354 504.59646 -3327.50716 -1273.30140
n-local -1259.86707 -1258.68150 -1257.85535 -8.24725 0.13318 -5.21600
augment 137.11668 139.36823 140.81588 -0.35834 2.28856 0.23318
Kinetic 11612.60396 11700.31536 11662.26709 -16.99775 -80.34068 -75.47276
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1662448 -16.7875188 -19.2820929 2.3860628 -1.3954299 4.4895323
in kB -13.1521051 -10.9485535 -12.5754752 1.5561523 -0.9100772 2.9280018
external PRESSURE = -12.2253779 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
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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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0.652E+02 0.179E+02 0.126E+02 -.694E+02 -.200E+02 -.164E+02 0.417E+01 0.218E+01 0.376E+01 0.322E-03 -.513E-03 -.194E-03
0.652E+02 0.121E+02 -.872E+01 -.708E+02 -.123E+02 0.103E+02 0.557E+01 0.225E+00 -.154E+01 0.314E-03 -.273E-03 0.630E-03
-.623E+02 -.321E+02 -.494E+02 0.663E+02 0.338E+02 0.533E+02 -.402E+01 -.168E+01 -.384E+01 0.935E-04 -.134E-03 0.956E-04
-.712E+02 -.836E+01 -.315E+02 0.769E+02 0.811E+01 0.302E+02 -.576E+01 0.240E+00 0.132E+01 0.178E-03 -.330E-04 0.150E-03
0.116E+02 -.734E+01 0.424E+02 -.109E+02 0.764E+01 -.483E+02 -.739E+00 -.306E+00 0.588E+01 0.558E-03 -.448E-04 0.456E-04
0.484E+02 -.340E+02 0.473E+02 -.523E+02 0.369E+02 -.506E+02 0.384E+01 -.285E+01 0.330E+01 0.107E-03 0.499E-03 0.481E-04
-.185E+01 0.148E+02 -.592E+02 0.140E+01 -.146E+02 0.649E+02 0.451E+00 -.220E+00 -.569E+01 0.381E-03 -.122E-04 0.582E-04
-.376E+02 0.289E+02 -.382E+02 0.416E+02 -.315E+02 0.414E+02 -.399E+01 0.267E+01 -.318E+01 0.189E-03 -.455E-04 0.305E-03
-.401E+02 -.252E+02 -.927E+01 0.448E+02 0.288E+02 0.935E+01 -.473E+01 -.360E+01 -.794E-01 -.191E-03 -.319E-03 0.173E-03
0.554E+02 0.321E+02 0.177E+02 -.603E+02 -.355E+02 -.178E+02 0.485E+01 0.338E+01 0.823E-01 0.124E-03 0.361E-03 0.193E-03
0.416E+02 0.312E+02 0.384E+02 -.449E+02 -.356E+02 -.408E+02 0.324E+01 0.444E+01 0.242E+01 0.521E-03 0.202E-04 0.307E-03
0.478E+02 0.297E+02 0.110E+02 -.537E+02 -.298E+02 -.119E+02 0.589E+01 0.163E-01 0.841E+00 0.156E-03 0.638E-04 0.113E-03
-.457E+02 -.331E+02 -.479E+02 0.485E+02 0.374E+02 0.507E+02 -.283E+01 -.426E+01 -.277E+01 -.121E-03 -.589E-03 -.172E-03
-.680E+02 -.664E+01 -.527E+02 0.738E+02 0.596E+01 0.542E+02 -.576E+01 0.666E+00 -.154E+01 -.109E-03 -.217E-03 -.472E-04
0.611E+01 -.262E+02 -.578E+02 -.778E+01 0.279E+02 0.630E+02 0.168E+01 -.168E+01 -.517E+01 0.812E-04 -.171E-03 -.355E-03
0.732E+02 0.116E+02 -.235E+00 -.789E+02 -.123E+02 0.138E+01 0.572E+01 0.791E+00 -.115E+01 -.747E-04 -.284E-04 -.245E-03
-.339E+02 -.271E+02 0.652E+02 0.354E+02 0.296E+02 -.703E+02 -.152E+01 -.251E+01 0.513E+01 -.185E-03 0.293E-03 0.813E-04
-.411E+02 -.187E+02 0.145E+02 0.468E+02 0.198E+02 -.155E+02 -.576E+01 -.108E+01 0.101E+01 0.553E-04 0.359E-03 0.596E-03
-.405E+02 0.218E+02 0.637E+02 0.428E+02 -.231E+02 -.690E+02 -.231E+01 0.135E+01 0.526E+01 0.338E-04 0.239E-03 -.248E-03
0.241E+02 -.179E+02 -.567E+02 -.266E+02 0.193E+02 0.620E+02 0.241E+01 -.137E+01 -.523E+01 -.217E-03 0.244E-03 0.665E-04
0.230E+02 0.500E+02 0.552E+02 -.231E+02 -.550E+02 -.582E+02 0.862E-01 0.504E+01 0.300E+01 0.387E-04 0.121E-03 -.252E-03
0.381E+02 0.214E+02 0.617E+02 -.417E+02 -.220E+02 -.663E+02 0.352E+01 0.616E+00 0.464E+01 -.184E-03 -.525E-03 -.349E-04
-.583E+00 -.468E+02 -.370E+02 0.503E+00 0.518E+02 0.400E+02 0.866E-01 -.507E+01 -.293E+01 -.198E-03 0.671E-04 0.625E-04
-.274E+02 -.339E+02 -.468E+02 0.307E+02 0.344E+02 0.516E+02 -.333E+01 -.485E+00 -.479E+01 0.118E-03 0.155E-03 0.406E-04
0.378E+02 -.162E+02 -.446E+02 -.398E+02 0.176E+02 0.500E+02 0.204E+01 -.137E+01 -.536E+01 -.894E-03 -.151E-03 -.315E-03
0.442E+02 -.301E+02 -.178E+02 -.490E+02 0.333E+02 0.183E+02 0.481E+01 -.312E+01 -.474E+00 -.245E-03 0.469E-04 -.787E-03
-.138E+02 0.260E+02 0.250E+02 0.160E+02 -.275E+02 -.300E+02 -.217E+01 0.152E+01 0.509E+01 0.140E-03 0.288E-03 -.115E-03
-.395E+02 0.363E+02 0.211E+02 0.445E+02 -.392E+02 -.216E+02 -.493E+01 0.296E+01 0.511E+00 0.124E-03 -.792E-04 -.218E-04
0.555E+02 0.309E+01 0.313E+02 -.611E+02 -.495E+01 -.356E+02 0.558E+01 0.186E+01 0.431E+01 0.233E-03 0.692E-03 0.165E-03
0.102E+02 -.188E+02 0.171E+02 -.132E+02 0.206E+02 -.220E+02 0.293E+01 -.184E+01 0.484E+01 0.323E-04 0.393E-04 -.284E-03
-----------------------------------------------------------------------------------------------
0.100E+02 0.380E+01 0.596E+02 0.163E-12 -.131E-11 0.295E-12 -.101E+02 -.382E+01 -.596E+02 0.360E-01 -.708E-03 0.337E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61722 6.01452 11.87609 0.002771 0.020736 -0.005481
0.30755 6.71944 12.47612 0.001043 -0.001862 0.003078
0.39065 7.99334 11.89517 0.009770 -0.005205 0.013371
12.78043 8.10431 10.86525 -0.003564 -0.009135 0.001033
1.31085 8.94043 12.32927 0.005462 0.005750 0.003834
2.12117 8.53051 13.38198 0.002382 -0.000072 0.000098
2.04815 7.24931 0.47690 0.009005 0.005806 0.007910
1.14649 6.29146 0.02890 0.003893 0.000407 0.006288
2.89408 7.22565 1.69822 -0.002008 0.012203 -0.002458
3.01185 9.36540 0.75241 0.004605 0.007438 0.000664
3.65682 9.12904 3.12122 0.003881 0.011320 0.009889
4.59415 10.15156 3.25532 0.005379 0.010472 0.001942
4.68528 10.87089 4.44850 -0.020206 -0.015789 0.017463
3.83204 10.54553 5.50152 0.001671 -0.015338 -0.026963
2.90027 9.50688 5.37607 0.012060 0.010452 -0.012827
2.81271 8.79969 4.19082 -0.009286 -0.000354 0.009135
4.47614 12.35167 7.01916 -0.008059 -0.010438 -0.000238
5.86387 12.45326 7.05933 0.008089 -0.002224 -0.002399
6.44166 0.04308 7.63948 0.018443 0.002603 -0.002728
5.62823 1.04971 8.16225 0.005369 0.006548 0.005506
4.23617 0.95433 8.07925 -0.000451 0.003311 -0.002119
3.66533 13.37207 7.50292 0.000579 0.012605 0.005109
7.17888 2.07939 9.85957 0.008261 -0.017791 0.006459
7.29999 3.45206 10.42311 0.003166 0.001248 0.007585
6.34440 4.26464 9.80479 0.002270 -0.005444 -0.001390
5.65686 3.46300 8.76975 0.011770 0.002347 0.010337
6.14531 5.59894 10.14485 0.010242 0.000456 0.002970
7.01969 6.08568 11.10861 -0.001908 -0.002438 -0.003926
7.99488 5.28081 11.70331 0.003134 0.016895 0.005363
8.16050 3.93335 11.40439 -0.013883 -0.003699 -0.010851
8.84969 6.13924 12.55231 -0.014152 0.001632 -0.013777
7.21687 7.48173 11.58055 0.004312 0.009458 0.000042
9.26908 8.60003 12.53670 0.008907 0.000722 -0.001341
10.26514 8.54646 0.04757 0.000972 -0.000065 -0.003058
11.25176 9.52275 0.08432 -0.007362 -0.001633 -0.000907
11.22433 10.57638 12.64523 0.010587 0.007532 -0.008197
10.19595 10.67557 11.70874 0.002459 -0.008838 0.000156
9.22021 9.68615 11.64769 0.003784 0.000260 -0.009481
12.57665 12.02382 0.42382 0.001969 0.002269 0.000417
0.44583 12.15390 0.79852 0.003504 -0.001537 -0.003812
0.76558 12.55591 2.10103 0.010262 -0.001308 -0.001726
13.20654 12.86112 2.99205 -0.002007 0.000630 0.009657
11.87259 12.83873 2.56227 -0.004252 -0.002351 -0.002533
11.55203 12.40634 1.29173 -0.000255 0.000251 -0.001535
12.55429 12.38228 5.28714 -0.006638 -0.007065 -0.006372
12.60755 13.09892 6.56678 0.004297 0.001305 -0.007277
0.18973 0.48214 6.49914 -0.000824 0.002720 0.006074
0.67424 0.53057 5.07511 -0.004462 -0.005622 0.004984
0.60736 1.17637 7.63178 -0.008071 -0.003446 0.003306
13.30861 0.97293 8.78124 0.010201 0.000499 -0.015828
12.14729 0.20550 8.75983 -0.000228 0.004593 0.014676
11.78440 12.95770 7.67243 -0.008719 -0.004976 -0.006687
11.45705 0.30786 10.05835 -0.021883 -0.006319 0.003097
0.04255 1.49940 10.19411 -0.003777 0.005319 0.003669
11.92116 1.48186 12.21342 -0.006668 -0.001450 -0.007590
10.57088 1.49536 12.60987 -0.005523 0.003109 0.005006
10.20281 1.94387 0.40684 -0.006040 0.002746 -0.002957
11.17245 2.41125 1.29553 -0.000119 0.001860 -0.005440
12.51879 2.37447 0.92363 -0.005422 0.001711 -0.002125
12.89432 1.90213 13.13935 0.001165 0.002734 0.001487
9.77552 3.40954 3.05625 0.004327 0.000695 -0.003511
8.82668 4.05833 2.25849 -0.003686 0.000199 -0.007117
7.76312 4.74247 2.85490 0.001925 -0.000956 0.000651
7.63649 4.78321 4.24198 -0.011485 0.010973 0.003019
8.58091 4.11764 5.03651 0.002268 -0.000355 -0.000431
9.63870 3.43111 4.45283 -0.000268 -0.000103 -0.001379
5.40312 5.41258 5.41261 0.007537 0.004547 -0.000824
5.12785 6.55567 6.35860 -0.005805 -0.000920 0.000659
6.23751 7.40985 6.34623 -0.004397 -0.013088 -0.009702
7.18324 6.91657 5.32094 -0.011046 -0.010310 0.003408
6.38193 8.49424 7.20810 -0.024063 0.005612 0.016364
5.31089 8.70613 8.06569 0.002617 0.010229 0.001803
4.15756 7.92008 8.02996 -0.002637 0.005915 -0.003541
4.03440 6.81186 7.18776 -0.003014 -0.003403 -0.005999
3.15349 8.54910 8.93704 0.021740 0.006319 -0.011247
5.11022 9.81152 9.03407 0.015703 0.009553 -0.000258
3.04893 10.84604 10.00412 -0.004767 -0.003328 -0.001604
1.68488 11.00392 9.73477 -0.001285 -0.006856 -0.004879
1.01925 12.17635 10.08430 -0.003781 0.004137 -0.000509
1.72480 13.25653 10.62245 -0.002387 0.016004 0.006043
3.05482 13.05637 11.00848 -0.008653 -0.008926 -0.007064
3.70900 11.85679 10.72556 -0.002805 -0.002850 0.000420
1.49823 3.64494 10.03448 0.016019 0.001703 0.016834
0.09496 3.07566 10.19442 -0.000582 -0.009809 -0.009224
12.56761 3.60866 9.20998 -0.006485 0.003928 0.003909
12.96258 4.33001 8.13452 -0.000007 -0.001960 -0.000496
0.90074 4.55050 7.85200 0.002665 0.000139 -0.007634
1.85972 4.19513 8.73704 0.002302 -0.003863 -0.011109
11.07979 5.90736 7.93502 0.002695 0.003840 -0.008048
10.87258 7.03710 7.02193 0.002976 -0.011726 0.003017
11.51446 6.75247 5.80758 -0.004860 0.003007 0.001852
12.29751 5.50412 5.99005 0.005216 -0.008738 0.001937
11.38857 7.58019 4.69401 -0.005231 0.000268 0.004833
10.63181 8.72763 4.91083 -0.000905 -0.003999 0.003704
10.10943 9.05791 6.16342 -0.000946 0.002079 -0.000481
10.18884 8.21988 7.26414 0.004651 -0.002783 -0.021145
9.33157 10.30660 6.03969 0.017050 -0.015465 -0.017307
10.09982 9.71352 3.93284 0.001568 -0.000452 -0.013172
8.61780 11.74451 4.15722 -0.003581 -0.008712 -0.004452
7.82373 11.63606 3.01116 0.007539 -0.006018 0.007751
7.03689 12.71127 2.59693 0.000407 -0.000672 -0.007848
7.04670 0.36117 3.34149 -0.001671 0.021377 0.003851
7.88460 0.48326 4.45533 0.005419 0.003701 -0.000855
8.67005 12.95641 4.85857 0.001696 -0.008584 0.003523
5.59851 1.72617 1.94927 -0.003994 0.005744 -0.012313
4.41549 2.46193 2.06481 0.014180 -0.009147 -0.008968
3.76661 2.87726 0.90505 -0.011547 0.007611 0.004800
4.27841 2.55390 13.11551 0.005713 -0.003594 0.011436
5.45694 1.81356 13.02495 0.002812 -0.007368 -0.007577
6.13704 1.40562 0.70101 -0.020052 0.007493 0.012782
12.07303 6.90527 10.96066 -0.002929 -0.014459 0.002254
3.39091 8.54596 1.85156 -0.004446 -0.005979 -0.018036
6.18488 2.16178 8.84988 0.004680 -0.005694 -0.002125
8.41469 7.47611 12.33969 -0.000066 0.004080 -0.003467
13.38673 13.07786 4.39051 -0.000763 -0.002347 -0.001277
12.27905 1.06147 10.89737 -0.002020 0.003917 -0.008748
6.71506 5.66360 4.90349 0.000435 -0.007760 -0.003335
3.75265 9.72001 9.46975 0.001796 0.005409 -0.000957
12.04390 5.06999 7.33664 -0.002893 0.005535 -0.002078
9.30806 10.62250 4.67697 -0.004184 0.005029 0.010382
3.79766 11.17605 6.71953 -0.001422 0.011361 0.016497
12.19967 4.88972 12.11975 -0.006446 -0.021183 0.003859
12.53112 9.00955 10.08175 0.002823 0.000681 -0.003121
3.09304 6.29902 2.46870 0.000236 -0.004006 0.011713
3.31914 10.53808 0.60713 -0.003400 -0.001928 -0.001923
12.25142 11.52304 12.64106 0.006576 0.000257 -0.006626
7.76063 1.06507 10.20481 -0.005632 0.010861 0.007231
4.80498 3.83689 7.97509 0.003392 0.006726 -0.002905
9.76676 5.78085 13.27354 0.006349 -0.000934 0.007830
6.51036 8.45291 11.35506 -0.005506 0.004487 -0.005897
10.92209 2.79259 2.60629 -0.003051 0.000495 0.002333
11.94440 11.34886 5.04670 0.002166 0.003434 0.004163
1.50653 1.26317 4.57263 0.005156 0.003953 -0.003284
10.35394 13.37123 10.31579 0.008942 0.009660 -0.006389
2.27068 3.70391 10.99808 -0.003164 -0.008141 -0.017305
1.22842 1.01050 10.82765 0.013528 -0.011054 0.002618
4.70301 4.46471 5.12406 -0.011439 -0.008429 -0.004508
8.18106 7.47195 4.88248 0.005178 0.009259 0.002142
2.01529 8.14860 9.15032 -0.021030 -0.005142 0.006362
5.92116 10.65502 9.36950 -0.010311 -0.011169 -0.007745
6.22776 1.43960 3.14722 0.012999 -0.007466 0.017370
10.52877 5.69898 9.01467 -0.003036 0.000385 0.002331
13.04254 4.93941 5.20877 -0.001807 -0.003531 -0.005332
8.77508 10.92351 6.94432 -0.010443 0.011433 0.018257
10.24427 9.73510 2.72515 -0.002175 -0.002913 0.018687
1.35115 9.94654 11.91681 0.003044 -0.005858 0.002962
1.05458 5.30565 0.48564 -0.003502 0.000980 0.002895
5.22899 10.41540 2.41247 0.004798 0.000314 -0.008088
5.39838 11.68806 4.53830 0.003331 0.004902 -0.000657
2.22526 9.29550 6.20544 -0.010630 -0.000812 0.006270
2.06987 8.00973 4.08235 -0.003801 0.003124 -0.000998
6.50839 11.64767 6.71465 0.004891 0.003284 0.006901
7.52487 0.09914 7.73498 -0.001589 0.004336 0.002028
3.61021 1.73419 8.50656 -0.002609 0.001827 -0.002893
2.58786 13.22940 7.48966 -0.001013 -0.002419 0.002368
5.38796 6.21628 9.66445 0.002332 0.011718 0.001123
8.93643 3.32625 11.87061 -0.000850 -0.004872 0.006322
10.28566 7.73543 0.76731 0.001136 0.004064 0.009248
12.02220 9.47975 0.85224 0.005591 0.005516 0.007970
10.15538 11.52421 11.02907 0.004219 0.004052 -0.011348
8.42424 9.77220 10.90915 0.000250 -0.007422 -0.004525
1.24215 11.88931 0.10264 -0.001203 0.002361 0.006158
1.80803 12.58798 2.41916 0.002891 -0.001833 0.003594
11.07627 13.13464 3.24444 -0.005224 0.003283 0.001902
10.51218 12.33757 0.97512 0.004233 0.002626 -0.002182
1.47069 1.83940 7.59998 0.003784 0.000370 0.000089
10.92455 12.28578 7.70486 0.003111 0.006923 0.002702
9.80565 1.12109 11.93252 -0.010222 0.000610 -0.002972
9.15379 1.90679 0.69950 -0.000785 0.000483 -0.000726
13.27658 2.69437 1.64068 -0.000336 -0.001732 0.001409
0.48245 1.86314 12.88730 0.000130 -0.001698 -0.003420
8.95372 4.09683 1.17983 -0.001185 -0.001571 -0.001358
7.04629 5.28063 2.23307 -0.002752 0.000239 -0.005101
8.49450 4.16323 6.12442 -0.001788 0.000681 0.004927
10.38913 2.92601 5.06311 -0.002574 -0.000621 -0.003503
7.25550 9.14542 7.21409 0.000825 0.007389 0.003250
3.13931 6.19375 7.17357 -0.000956 -0.003782 -0.003720
1.10709 10.20409 9.27880 -0.005056 -0.008075 0.000186
13.42102 12.20247 9.92260 -0.006606 -0.003898 -0.001146
3.58734 0.31972 11.52134 -0.000643 0.000763 0.001377
4.74886 11.73785 11.01668 0.005766 -0.006924 -0.000022
13.23862 3.37983 11.20447 0.004852 -0.003019 0.003278
11.51073 3.44431 9.41744 0.007817 0.000906 0.001335
1.17193 5.03395 6.91282 -0.004516 -0.006698 0.004462
2.91265 4.40581 8.55328 -0.002375 -0.003934 -0.002865
11.81856 7.33095 3.72342 0.003037 -0.003553 -0.000029
9.73796 8.46338 8.22610 -0.004323 0.003745 0.013525
7.79619 10.69704 2.45904 0.001135 -0.003128 0.000385
6.38253 12.59874 1.73394 -0.001226 -0.001620 -0.003062
7.87478 1.42177 5.00614 0.007221 -0.003246 0.005163
9.29795 13.04882 5.74190 0.012740 -0.002956 0.013815
4.03720 2.71140 3.05694 0.002483 0.008735 0.009669
2.85181 3.46608 0.99035 0.001201 0.003157 0.003710
5.86569 1.53379 12.05380 -0.004481 -0.000824 -0.004827
7.06934 0.84943 0.61617 0.007256 -0.003478 -0.005581
11.28957 6.64951 10.35112 -0.001613 -0.002936 -0.003307
3.75495 2.88232 12.22003 -0.013289 -0.000936 -0.008149
-----------------------------------------------------------------------------------
total drift: -0.027747 -0.023046 0.015312
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6394466638 eV
energy without entropy= -1428.6883498177 energy(sigma->0) = -1428.65574772
d Force = 0.2927820E-03[ 0.241E-03, 0.345E-03] d Energy = 0.2933303E-03-0.548E-06
d Force =-0.5493860E+00[-0.549E+00,-0.549E+00] d Ewald =-0.5493857E+00-0.311E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000293 1 .order -0.000293 -0.000345 -0.000241
(g-gl).g = 0.241E-02 g.g = 0.206E-02 gl.gl = 0.180E-02
g(Force) = 0.206E-02 g(Stress)= 0.000E+00 ortho = 0.718E-04
gamma = 1.33720
trial = 0.16003
opt step = 0.52852 (harmonic = 0.52852) maximal distance =0.00217810
next E = -1428.639723 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1422427E-03 (-0.2624324E-01)
number of electron 692.0000093 magnetization
augmentation part 29.5075623 magnetization
free energy = -0.142863930922E+04 energy without entropy= -0.142868810009E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.4352421E-03 (-0.5549478E-03)
number of electron 692.0000093 magnetization
augmentation part 29.5075830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
0.9738
free energy = -0.142863974446E+04 energy without entropy= -0.142868854366E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.2709703E-04 (-0.1595023E-04)
number of electron 692.0000093 magnetization
augmentation part 29.5076697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
0.9887 1.9703
free energy = -0.142863971737E+04 energy without entropy= -0.142868846859E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.5789625E-06 (-0.6867535E-05)
number of electron 692.0000093 magnetization
augmentation part 29.5076697 magnetization
free energy = -0.142863971795E+04 energy without entropy= -0.142868845226E+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 -55.2435 3 -55.2614 4 -57.1718 5 -55.1091
6 -55.3125 7 -55.3280 8 -55.2111 9 -57.2509 10 -57.2718
11 -55.3614 12 -54.4454 13 -54.3261 14 -55.8762 15 -54.3759
16 -54.4959 17 -55.6857 18 -54.2633 19 -54.3663 20 -55.4118
21 -54.4187 22 -54.2566 23 -57.4338 24 -55.5425 25 -55.5376
26 -57.4739 27 -55.4401 28 -55.5471 29 -55.5148 30 -55.3628
31 -57.4135 32 -57.4571 33 -55.3303 34 -54.1343 35 -54.0839
36 -55.4429 37 -53.8912 38 -54.1541 39 -55.5879 40 -54.1542
41 -54.3220 42 -55.2699 43 -54.2823 44 -54.1425 45 -57.3187
46 -55.3477 47 -55.4282 48 -57.3124 49 -55.2965 50 -55.4969
51 -55.2718 52 -55.2179 53 -56.9577 54 -57.5075 55 -55.3852
56 -54.2155 57 -54.3050 58 -55.7157 59 -54.1912 60 -54.2887
61 -55.9944 62 -54.4007 63 -54.5739 64 -55.4187 65 -54.6780
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101 -54.4457 102 -55.8783 103 -54.3292 104 -54.5351 105 -55.4741
106 -53.8022 107 -53.8648 108 -53.6642 109 -53.9921 110 -54.0595
111 -70.2750 112 -70.6299 113 -70.9171 114 -70.8854 115 -70.6978
116 -70.5744 117 -70.6062 118 -70.7082 119 -71.1993 120 -70.8073
121 -77.2680 122 -75.8438 123 -75.8162 124 -75.9497 125 -76.0074
126 -76.8707 127 -76.1065 128 -76.1959 129 -76.1515 130 -76.1601
131 -77.3099 132 -76.0963 133 -75.9472 134 -75.5392 135 -75.7615
136 -77.1946 137 -75.8583 138 -76.0238 139 -76.0187 140 -75.8918
141 -77.1458 142 -76.7016 143 -76.4538 144 -76.0753 145 -75.9944
146 -37.9618 147 -38.1162 148 -37.6318 149 -37.6397 150 -37.7641
151 -37.7716 152 -37.4812 153 -37.5157 154 -37.7549 155 -37.6607
156 -38.4154 157 -38.2261 158 -37.2924 159 -37.4226 160 -36.9698
161 -37.2879 162 -37.3427 163 -37.4350 164 -37.5893 165 -37.4511
166 -38.2975 167 -38.1326 168 -37.2517 169 -37.7241 170 -37.4174
171 -37.4446 172 -37.6359 173 -37.7339 174 -38.0402 175 -37.8715
176 -38.1823 177 -38.2692 178 -37.2814 179 -37.6948 180 -37.3851
181 -37.2153 182 -37.8836 183 -38.1213 184 -38.1867 185 -37.7489
186 -38.3414 187 -38.3782 188 -37.7140 189 -37.7603 190 -37.6092
191 -37.8316 192 -36.8996 193 -37.0538 194 -37.3423 195 -37.5899
196 -39.8514 197 -36.8260
E-fermi : -0.4035 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -22.6299 2.00000
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351 1.0198 -0.00000
352 1.1492 -0.00000
353 1.5988 -0.00000
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355 1.7675 -0.00000
356 1.7919 -0.00000
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358 1.9086 -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
9.118 -4.353 -0.450 -0.031 -0.310 -0.105 -0.003 -0.069
-4.353 2.230 0.285 0.052 0.238 0.067 0.003 0.045
-0.450 0.285 1.888 -0.198 0.245 0.204 -0.039 0.035
-0.031 0.052 -0.198 1.398 0.210 -0.039 0.119 0.027
-0.310 0.238 0.245 0.210 1.525 0.034 0.028 0.130
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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 -3788.78358 177.75961 -2973.02905 -174.30644 2249.60010 1134.84062
Hartree 6036.30652 9714.87879 6523.61233 -302.11674 1147.46534 219.06827
E(xc) -2772.57619 -2774.17637 -2772.10280 1.00713 5.76891 4.90832
Local -10880.74982-18612.21298-12238.74402 503.42210 -3326.33813 -1273.83847
n-local -1259.85823 -1258.68646 -1257.84800 -8.26034 0.13915 -5.22515
augment 137.10776 139.37071 140.80912 -0.35813 2.29229 0.23284
Kinetic 11612.56711 11700.49637 11662.14665 -16.98748 -80.31759 -75.44991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1720540 -16.7559529 -19.3413791 2.4001045 -1.3899265 4.5365289
in kB -13.1558937 -10.9279668 -12.6141407 1.5653101 -0.9064880 2.9586522
external PRESSURE = -12.2326671 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.101E+02 0.384E+01 0.597E+02 0.584E-12 0.426E-12 -.249E-12 -.101E+02 -.385E+01 -.596E+02 -.214E-01 -.203E-01 -.271E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61787 6.01423 11.87671 -0.018146 -0.019977 -0.001040
0.30792 6.71932 12.47675 -0.001414 -0.003475 -0.001845
0.39090 7.99302 11.89538 0.013968 -0.008438 0.019180
12.78090 8.10338 10.86544 -0.010123 0.013771 -0.011506
1.31107 8.94003 12.32970 0.005784 0.018439 -0.005102
2.12151 8.53044 13.38242 0.000299 0.002642 -0.000740
2.04835 7.24947 0.47773 0.010977 0.007313 0.006617
1.14686 6.29164 0.02953 0.003657 -0.008762 0.013376
2.89398 7.22633 1.69928 0.001171 -0.009918 0.006871
3.01199 9.36576 0.75270 0.002022 0.002016 -0.000264
3.65684 9.12991 3.12166 0.000256 0.003147 0.003054
4.59439 10.15220 3.25536 0.002916 0.007352 0.004292
4.68544 10.87114 4.44871 -0.015710 -0.008553 0.021276
3.83221 10.54588 5.50184 0.005418 -0.006142 -0.021042
2.90022 9.50779 5.37608 0.011314 0.007060 -0.008483
2.81247 8.80055 4.19107 -0.010277 -0.004375 0.003749
4.47659 12.35195 7.01932 -0.010368 -0.009018 0.000639
5.86428 12.45375 7.05949 0.001382 -0.008439 -0.001596
6.44201 0.04323 7.63990 0.022716 0.005384 -0.004597
5.62821 1.04962 8.16237 0.017221 0.013678 0.009909
4.23631 0.95441 8.07941 -0.003234 0.015380 0.000621
3.66589 13.37247 7.50276 -0.002150 0.005483 0.005022
7.17891 2.07924 9.86010 -0.002705 0.006971 0.003578
7.29999 3.45229 10.42367 -0.000966 -0.010779 -0.000722
6.34462 4.26475 9.80496 0.005683 -0.001700 0.001083
5.65750 3.46301 8.76988 0.001172 0.003212 0.000744
6.14592 5.59938 10.14455 0.008620 -0.011482 0.001883
7.02004 6.08584 11.10847 0.002929 0.003885 0.001426
7.99508 5.28103 11.70356 -0.000541 0.012513 0.003313
8.16036 3.93325 11.40504 -0.014042 0.013286 -0.010032
8.84983 6.13985 12.55210 0.005464 -0.015404 0.001222
7.21742 7.48220 11.57996 -0.002719 0.007235 -0.007956
9.26999 8.59983 12.53601 0.010251 0.017526 0.003812
10.26540 8.54702 0.04773 -0.005492 -0.011476 -0.006816
11.25192 9.52334 0.08411 -0.011346 -0.011519 0.004415
11.22491 10.57644 12.64465 0.006739 0.004468 -0.006435
10.19690 10.67518 11.70787 -0.002067 -0.004944 0.001382
9.22101 9.68606 11.64702 -0.000477 -0.005566 -0.014371
12.57674 12.02400 0.42356 0.000490 -0.000696 0.001282
0.44588 12.15373 0.79869 0.002246 -0.003016 -0.011884
0.76570 12.55545 2.10119 -0.000167 0.002543 -0.005649
13.20624 12.86114 2.99166 0.007634 -0.002965 0.019969
11.87231 12.83848 2.56229 -0.001061 0.001137 -0.010792
11.55207 12.40642 1.29160 -0.001423 -0.003464 -0.009774
12.55415 12.38206 5.28702 -0.003580 0.004477 -0.007664
12.60735 13.09894 6.56660 0.008150 -0.001742 -0.011969
0.18979 0.48188 6.49892 -0.005446 0.002056 0.008551
0.67412 0.53017 5.07498 0.007869 0.004158 -0.005851
0.60723 1.17618 7.63156 -0.003518 0.001956 0.004658
13.30829 0.97315 8.78103 0.010132 -0.007735 -0.017256
12.14702 0.20568 8.75959 -0.004442 0.002519 0.016387
11.78414 12.95784 7.67207 -0.007733 -0.001854 0.002334
11.45645 0.30798 10.05826 0.005250 0.006013 -0.006781
0.04237 1.49925 10.19395 -0.007957 0.013734 0.000927
11.92058 1.48176 12.21326 -0.000467 0.004523 -0.008583
10.57027 1.49560 12.60957 -0.002677 -0.000866 0.004273
10.20244 1.94420 0.40649 -0.010108 0.001008 -0.001045
11.17215 2.41138 1.29528 -0.005225 0.000922 -0.011796
12.51839 2.37446 0.92321 -0.002945 0.002466 0.002406
12.89395 1.90209 13.13896 -0.000195 0.000239 0.004056
9.77514 3.41000 3.05580 0.006722 -0.003592 -0.000834
8.82617 4.05861 2.25831 -0.000077 -0.002004 -0.012123
7.76269 4.74246 2.85457 -0.001063 0.004854 0.009598
7.63665 4.78330 4.24175 -0.023268 0.012221 0.001986
8.58072 4.11751 5.03630 0.000299 0.006034 -0.001381
9.63839 3.43140 4.45229 0.004330 -0.004094 0.002431
5.40306 5.41289 5.41244 -0.014500 -0.031001 -0.009891
5.12745 6.55546 6.35827 -0.001841 0.009115 0.007569
6.23714 7.40970 6.34599 -0.011621 -0.007345 0.000850
7.18277 6.91624 5.32127 0.015792 0.001024 -0.012299
6.38120 8.49426 7.20783 -0.023378 0.006401 0.021179
5.31014 8.70612 8.06562 0.004959 0.016143 0.001843
4.15671 7.92035 8.02989 0.006978 -0.010065 -0.016919
4.03413 6.81164 7.18751 -0.018131 0.002954 0.003333
3.15299 8.54955 8.93688 -0.004193 -0.012586 -0.009056
5.10947 9.81194 9.03409 0.015517 -0.012504 -0.017428
3.04832 10.84584 10.00375 -0.015896 0.008141 0.002823
1.68404 11.00417 9.73446 0.008259 -0.018341 -0.006942
1.01878 12.17669 10.08418 -0.003245 -0.007204 -0.003396
1.72438 13.25657 10.62245 0.000311 0.016871 0.004994
3.05446 13.05602 11.00810 -0.010784 -0.000262 -0.004501
3.70861 11.85651 10.72512 -0.004363 0.000665 0.002938
1.49891 3.64416 10.03348 0.000617 0.002252 0.017219
0.09531 3.07571 10.19370 -0.001080 -0.016643 0.007848
12.56774 3.60875 9.20986 -0.006567 -0.000916 0.010481
12.96224 4.32986 8.13432 0.022117 -0.003101 -0.001296
0.90079 4.54982 7.85161 -0.000558 0.009208 -0.016725
1.86006 4.19433 8.73650 -0.006726 0.004092 -0.031338
11.07992 5.90710 7.93524 -0.007885 0.011804 -0.003807
10.87251 7.03708 7.02217 0.005754 -0.018997 0.002589
11.51430 6.75234 5.80775 -0.001131 -0.004296 0.005038
12.29735 5.50378 5.98982 0.000612 -0.001071 0.008638
11.38871 7.57981 4.69412 -0.014000 0.009066 0.014761
10.63183 8.72715 4.91124 -0.001507 0.000329 -0.002397
10.10953 9.05754 6.16379 -0.003740 0.011308 -0.008780
10.18868 8.21982 7.26446 0.016270 -0.016901 -0.024178
9.33189 10.30630 6.04000 -0.001113 -0.000119 -0.002332
10.09978 9.71327 3.93323 0.004762 -0.006745 0.002984
8.61769 11.74424 4.15777 0.001844 -0.015440 -0.015127
7.82396 11.63599 3.01150 0.004310 -0.013972 0.003270
7.03738 12.71133 2.59713 -0.001979 0.001753 -0.007317
7.04740 0.36138 3.34150 0.002512 0.022165 0.014177
7.88549 0.48291 4.45563 -0.008757 0.016660 -0.007463
8.67047 12.95586 4.85912 -0.005661 0.002537 -0.001403
5.59924 1.72631 1.94973 -0.008570 0.006120 -0.028810
4.41623 2.46208 2.06538 0.009914 -0.007552 -0.009430
3.76677 2.87720 0.90570 -0.009155 0.009040 0.008946
4.27836 2.55373 13.11597 -0.000784 -0.003478 0.019400
5.45648 1.81290 13.02512 0.011675 -0.008928 -0.008093
6.13713 1.40509 0.70116 -0.026248 0.013909 0.010767
12.07353 6.90466 10.96083 -0.001503 -0.024687 0.008793
3.39090 8.54639 1.85211 -0.001743 0.001364 -0.016002
6.18511 2.16152 8.84984 0.009606 0.007769 0.009457
8.41546 7.47651 12.33892 -0.011950 0.002318 -0.002532
13.38649 13.07764 4.39014 0.001949 0.001801 0.008355
12.27842 1.06197 10.89718 0.002801 -0.004140 -0.016733
6.71495 5.66342 4.90337 -0.001672 -0.002883 0.000849
3.75180 9.72011 9.46966 0.014588 0.008202 -0.001180
12.04386 5.06994 7.33696 -0.001394 0.005885 -0.020530
9.30827 10.62230 4.67685 -0.008617 0.001916 0.043491
3.79760 11.17643 6.72029 0.005713 0.005495 -0.001995
12.20006 4.88893 12.12059 0.009208 0.021981 -0.006899
12.53119 9.00880 10.08196 0.007182 -0.007616 0.004141
3.09273 6.29963 2.47021 -0.002093 0.012308 -0.004304
3.31906 10.53845 0.60724 -0.001537 -0.001904 -0.001753
12.25172 11.52284 12.64054 0.016341 0.015758 0.003123
7.76030 1.06539 10.20616 0.006087 -0.011878 0.007889
4.80582 3.83729 7.97499 0.007192 0.001223 0.003323
9.76703 5.78130 13.27367 -0.012257 0.007294 -0.006593
6.51070 8.45311 11.35335 0.003263 -0.000918 0.005572
10.92158 2.79282 2.60583 0.000057 0.001547 0.006165
11.94402 11.34896 5.04656 -0.001927 -0.008293 0.002900
1.50665 1.26292 4.57258 -0.007016 -0.006164 0.002850
10.35361 13.37164 10.31572 -0.012196 -0.002415 -0.002699
2.27147 3.70289 10.99674 0.005235 -0.005908 -0.000463
1.22811 1.01056 10.82765 0.014310 -0.014360 0.002861
4.70256 4.46478 5.12400 0.006367 0.012119 0.000015
8.18091 7.47180 4.88294 -0.009617 0.001197 0.008120
2.01462 8.14869 9.15027 -0.003672 0.002062 0.003739
5.92070 10.65520 9.36863 -0.006152 -0.000551 0.003593
6.22859 1.44024 3.14741 0.024140 -0.020499 0.024786
10.52865 5.69878 9.01492 0.002562 0.001506 -0.004378
13.04213 4.93925 5.20819 -0.003302 -0.004341 0.001196
8.77493 10.92298 6.94515 0.007669 -0.003309 -0.014795
10.24420 9.73468 2.72582 0.002423 -0.002441 -0.009815
1.35141 9.94620 11.91666 0.003251 -0.013891 0.007428
1.05474 5.30586 0.48665 -0.003000 0.005034 0.000157
5.22920 10.41582 2.41232 0.003224 0.000332 -0.004958
5.39855 11.68833 4.53828 0.003541 0.005103 0.001170
2.22536 9.29679 6.20532 -0.017152 -0.003610 0.012877
2.06906 8.01089 4.08260 0.001477 0.006724 -0.001650
6.50874 11.64830 6.71542 0.011000 -0.005666 0.001724
7.52543 0.09911 7.73548 -0.008892 0.005889 0.002109
3.61002 1.73420 8.50677 0.001993 -0.001108 -0.004989
2.58870 13.22992 7.48962 -0.011511 -0.004905 0.000986
5.38907 6.21677 9.66378 -0.001659 0.014748 -0.001010
8.93627 3.32648 11.87120 0.003393 -0.009957 0.009066
10.28531 7.73601 0.76787 0.002947 0.011209 0.004003
12.02177 9.47997 0.85232 0.011655 0.008982 0.012123
10.15654 11.52354 11.02807 0.003346 0.008070 -0.014327
8.42511 9.77184 10.90806 0.005451 -0.007632 0.000940
1.24204 11.88905 0.10269 0.000169 0.002034 0.006135
1.80808 12.58716 2.41922 0.004749 -0.000676 0.006220
11.07601 13.13469 3.24422 -0.006568 0.002919 0.003782
10.51229 12.33774 0.97490 0.002514 0.002212 -0.003125
1.47065 1.83934 7.59981 0.000330 -0.003100 -0.000158
10.92435 12.28596 7.70485 0.001305 0.005198 0.001059
9.80513 1.12108 11.93216 -0.009560 0.002630 -0.000968
9.15326 1.90707 0.69880 0.001190 0.001620 0.001154
13.27605 2.69427 1.64045 0.000694 -0.001728 0.000334
0.48221 1.86288 12.88724 -0.002661 -0.001606 -0.004733
8.95315 4.09713 1.17988 -0.000350 -0.001724 -0.010195
7.04577 5.28059 2.23280 -0.003043 0.000114 -0.004189
8.49429 4.16323 6.12418 -0.001319 -0.000255 0.005290
10.38867 2.92635 5.06256 0.001254 -0.003339 -0.002593
7.25480 9.14552 7.21413 -0.000817 0.005683 0.002373
3.13870 6.19346 7.17322 0.008430 0.001740 -0.003765
1.10645 10.20389 9.27823 -0.001917 0.001957 0.005508
13.42073 12.20204 9.92235 -0.014028 0.001367 -0.001008
3.58684 0.31963 11.52074 0.000940 -0.001059 0.001634
4.74845 11.73829 11.01655 0.005939 -0.010845 -0.001970
13.23946 3.37941 11.20436 0.006936 -0.001439 -0.005181
11.51118 3.44422 9.41780 0.000926 0.000878 0.002270
1.17162 5.03387 6.91205 -0.006371 -0.014741 0.019088
2.91267 4.40516 8.55205 0.003311 -0.003468 -0.002064
11.81873 7.33074 3.72386 0.006707 -0.006089 -0.010030
9.73850 8.46303 8.22634 -0.011702 0.008444 0.024643
7.79586 10.69668 2.45927 0.003099 0.006483 0.006403
6.38300 12.59850 1.73428 -0.002337 -0.000371 -0.005096
7.87539 1.42169 5.00649 0.008972 -0.010903 0.001679
9.29808 13.04876 5.74234 0.017732 -0.005854 0.019298
4.03850 2.71176 3.05786 0.002992 0.007942 0.003561
2.85191 3.46624 0.99164 0.007371 -0.001115 0.000827
5.86473 1.53286 12.05353 -0.006945 0.001055 0.004106
7.06938 0.84888 0.61582 0.006817 -0.003728 -0.004802
11.28996 6.64879 10.35132 0.000830 -0.002812 -0.001829
3.75430 2.88198 12.22093 -0.013434 0.000100 -0.012965
-----------------------------------------------------------------------------------
total drift: -0.015975 -0.028965 0.045101
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6397179467 eV
energy without entropy= -1428.6884522630 energy(sigma->0) = -1428.65596272
d Force = 0.2158490E-03[-0.122E-03, 0.554E-03] d Energy = 0.2712829E-03-0.554E-04
d Force =-0.1264745E+01[-0.126E+01,-0.126E+01] d Ewald =-0.1264745E+01-0.464E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2158774E-03 (-0.1004697E-01)
number of electron 692.0000094 magnetization
augmentation part 29.5077125 magnetization
free energy = -0.142863993325E+04 energy without entropy= -0.142868862244E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1752929E-03 (-0.2178571E-03)
number of electron 692.0000094 magnetization
augmentation part 29.5080083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
0.9589
free energy = -0.142864010854E+04 energy without entropy= -0.142868877967E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1088465E-04 (-0.5342307E-05)
number of electron 692.0000094 magnetization
augmentation part 29.5079958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
0.9631 2.0089
free energy = -0.142864009765E+04 energy without entropy= -0.142868878526E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) :-0.1649460E-07 (-0.2610671E-05)
number of electron 692.0000094 magnetization
augmentation part 29.5079958 magnetization
free energy = -0.142864009767E+04 energy without entropy= -0.142868874955E+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 -55.2433 3 -55.2612 4 -57.1719 5 -55.1088
6 -55.3123 7 -55.3278 8 -55.2110 9 -57.2513 10 -57.2721
11 -55.3630 12 -54.4472 13 -54.3275 14 -55.8764 15 -54.3774
16 -54.4972 17 -55.6856 18 -54.2629 19 -54.3662 20 -55.4121
21 -54.4188 22 -54.2561 23 -57.4338 24 -55.5417 25 -55.5368
26 -57.4734 27 -55.4394 28 -55.5460 29 -55.5140 30 -55.3625
31 -57.4129 32 -57.4567 33 -55.3304 34 -54.1343 35 -54.0842
36 -55.4437 37 -53.8915 38 -54.1541 39 -55.5885 40 -54.1545
41 -54.3227 42 -55.2707 43 -54.2830 44 -54.1430 45 -57.3190
46 -55.3478 47 -55.4281 48 -57.3126 49 -55.2962 50 -55.4969
51 -55.2719 52 -55.2180 53 -56.9581 54 -57.5081 55 -55.3859
56 -54.2159 57 -54.3051 58 -55.7160 59 -54.1914 60 -54.2891
61 -55.9940 62 -54.4004 63 -54.5736 64 -55.4181 65 -54.6776
66 -54.5204 67 -57.2306 68 -55.4063 69 -55.4042 70 -57.2917
71 -55.2449 72 -55.3479 73 -55.3974 74 -55.3275 75 -57.3369
76 -57.1845 77 -55.3280 78 -54.1902 79 -54.2408 80 -55.7663
81 -54.1525 82 -54.2038 83 -56.4619 84 -55.0505 85 -55.0458
86 -56.0590 87 -55.1934 88 -54.6303 89 -57.8840 90 -55.6134
91 -55.6181 92 -57.7302 93 -55.4244 94 -55.4529 95 -55.4359
96 -55.4141 97 -57.3605 98 -57.3047 99 -55.4608 100 -54.5581
101 -54.4446 102 -55.8769 103 -54.3275 104 -54.5348 105 -55.4728
106 -53.8022 107 -53.8646 108 -53.6639 109 -53.9920 110 -54.0597
111 -70.2741 112 -70.6301 113 -70.9170 114 -70.8851 115 -70.6982
116 -70.5753 117 -70.6058 118 -70.7081 119 -71.1999 120 -70.8069
121 -77.2683 122 -75.8448 123 -75.8168 124 -75.9509 125 -76.0087
126 -76.8723 127 -76.1062 128 -76.1949 129 -76.1514 130 -76.1606
131 -77.3095 132 -76.0966 133 -75.9477 134 -75.5397 135 -75.7626
136 -77.1953 137 -75.8598 138 -76.0237 139 -76.0178 140 -75.8920
141 -77.1440 142 -76.7015 143 -76.4542 144 -76.0740 145 -75.9939
146 -37.9639 147 -38.1171 148 -37.6330 149 -37.6381 150 -37.7630
151 -37.7742 152 -37.4814 153 -37.5179 154 -37.7559 155 -37.6605
156 -38.4133 157 -38.2233 158 -37.2924 159 -37.4212 160 -36.9685
161 -37.2888 162 -37.3443 163 -37.4352 164 -37.5886 165 -37.4520
166 -38.2969 167 -38.1337 168 -37.2504 169 -37.7247 170 -37.4175
171 -37.4448 172 -37.6370 173 -37.7328 174 -38.0394 175 -37.8721
176 -38.1790 177 -38.2694 178 -37.2814 179 -37.6943 180 -37.3838
181 -37.2152 182 -37.8835 183 -38.1233 184 -38.1881 185 -37.7489
186 -38.3400 187 -38.3738 188 -37.7139 189 -37.7599 190 -37.6086
191 -37.8297 192 -36.8967 193 -37.0551 194 -37.3433 195 -37.5858
196 -39.8507 197 -36.8227
E-fermi : -0.4033 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9917 2.00000
2 -22.6658 2.00000
3 -22.6631 2.00000
4 -22.6292 2.00000
5 -22.6173 2.00000
6 -22.5793 2.00000
7 -22.5690 2.00000
8 -22.5375 2.00000
9 -22.4700 2.00000
10 -22.4461 2.00000
11 -22.4034 2.00000
12 -22.4003 2.00000
13 -22.3544 2.00000
14 -22.2957 2.00000
15 -22.2244 2.00000
16 -22.1067 2.00000
17 -22.0899 2.00000
18 -21.9824 2.00000
19 -21.9342 2.00000
20 -21.8991 2.00000
21 -21.8866 2.00000
22 -21.8658 2.00000
23 -21.8014 2.00000
24 -21.7396 2.00000
25 -21.5001 2.00000
26 -20.2779 2.00000
27 -19.9561 2.00000
28 -19.8933 2.00000
29 -19.8756 2.00000
30 -19.7741 2.00000
31 -19.7372 2.00000
32 -19.7346 2.00000
33 -19.6948 2.00000
34 -19.6527 2.00000
35 -19.3848 2.00000
36 -18.1658 2.00000
37 -18.1057 2.00000
38 -17.9778 2.00000
39 -17.9321 2.00000
40 -17.7562 2.00000
41 -17.2843 2.00000
42 -17.1362 2.00000
43 -17.1203 2.00000
44 -16.9805 2.00000
45 -16.9089 2.00000
46 -16.8503 2.00000
47 -16.7687 2.00000
48 -16.6923 2.00000
49 -16.5952 2.00000
50 -16.4077 2.00000
51 -16.0239 2.00000
52 -15.9587 2.00000
53 -15.8635 2.00000
54 -15.7571 2.00000
55 -15.6268 2.00000
56 -15.3655 2.00000
57 -15.2763 2.00000
58 -15.2552 2.00000
59 -15.0671 2.00000
60 -15.0116 2.00000
61 -14.9921 2.00000
62 -14.7860 2.00000
63 -14.7557 2.00000
64 -14.7269 2.00000
65 -14.4260 2.00000
66 -14.3419 2.00000
67 -14.2928 2.00000
68 -14.2248 2.00000
69 -14.2006 2.00000
70 -14.1799 2.00000
71 -14.0916 2.00000
72 -14.0319 2.00000
73 -13.9928 2.00000
74 -13.9739 2.00000
75 -13.9304 2.00000
76 -13.8721 2.00000
77 -13.7167 2.00000
78 -13.6498 2.00000
79 -13.4948 2.00000
80 -13.3892 2.00000
81 -13.0457 2.00000
82 -12.9248 2.00000
83 -12.8851 2.00000
84 -12.7881 2.00000
85 -12.6659 2.00000
86 -12.5696 2.00000
87 -12.5486 2.00000
88 -12.5089 2.00000
89 -12.4507 2.00000
90 -12.2894 2.00000
91 -12.1740 2.00000
92 -12.0029 2.00000
93 -11.9720 2.00000
94 -11.7478 2.00000
95 -11.7012 2.00000
96 -11.6247 2.00000
97 -11.4658 2.00000
98 -11.4528 2.00000
99 -11.3273 2.00000
100 -11.2133 2.00000
101 -11.1685 2.00000
102 -11.0742 2.00000
103 -11.0451 2.00000
104 -10.9955 2.00000
105 -10.9788 2.00000
106 -10.9001 2.00000
107 -10.8366 2.00000
108 -10.6934 2.00000
109 -10.6537 2.00000
110 -10.5734 2.00000
111 -10.5507 2.00000
112 -10.5341 2.00000
113 -10.4243 2.00000
114 -10.3804 2.00000
115 -10.3403 2.00000
116 -10.2716 2.00000
117 -10.2679 2.00000
118 -10.2055 2.00000
119 -10.1879 2.00000
120 -10.1073 2.00000
121 -10.0570 2.00000
122 -10.0068 2.00000
123 -9.9210 2.00000
124 -9.8028 2.00000
125 -9.7135 2.00000
126 -9.5766 2.00000
127 -9.4759 2.00000
128 -9.4214 2.00000
129 -9.3314 2.00000
130 -9.2210 2.00000
131 -9.1775 2.00000
132 -9.1170 2.00000
133 -9.1008 2.00000
134 -9.0450 2.00000
135 -8.9533 2.00000
136 -8.8629 2.00000
137 -8.8196 2.00000
138 -8.8030 2.00000
139 -8.7907 2.00000
140 -8.7099 2.00000
141 -8.6996 2.00000
142 -8.4686 2.00000
143 -8.4042 2.00000
144 -8.3524 2.00000
145 -8.2864 2.00000
146 -8.1418 2.00000
147 -8.1069 2.00000
148 -8.0806 2.00000
149 -8.0108 2.00000
150 -7.9029 2.00000
151 -7.8649 2.00000
152 -7.8465 2.00000
153 -7.7989 2.00000
154 -7.7836 2.00000
155 -7.7113 2.00000
156 -7.6724 2.00000
157 -7.6276 2.00000
158 -7.5760 2.00000
159 -7.5287 2.00000
160 -7.4258 2.00000
161 -7.3926 2.00000
162 -7.3449 2.00000
163 -7.2984 2.00000
164 -7.2162 2.00000
165 -7.1967 2.00000
166 -7.1598 2.00000
167 -7.1432 2.00000
168 -7.1224 2.00000
169 -7.1184 2.00000
170 -7.1024 2.00000
171 -7.0564 2.00000
172 -7.0336 2.00000
173 -7.0237 2.00000
174 -7.0043 2.00000
175 -6.9645 2.00000
176 -6.9370 2.00000
177 -6.9139 2.00000
178 -6.8906 2.00000
179 -6.8560 2.00000
180 -6.8227 2.00000
181 -6.8157 2.00000
182 -6.7980 2.00000
183 -6.7497 2.00000
184 -6.7417 2.00000
185 -6.6906 2.00000
186 -6.6866 2.00000
187 -6.6631 2.00000
188 -6.6374 2.00000
189 -6.5908 2.00000
190 -6.5720 2.00000
191 -6.5245 2.00000
192 -6.4797 2.00000
193 -6.4612 2.00000
194 -6.4406 2.00000
195 -6.3998 2.00000
196 -6.3831 2.00000
197 -6.3792 2.00000
198 -6.3572 2.00000
199 -6.3373 2.00000
200 -6.2961 2.00000
201 -6.2710 2.00000
202 -6.2257 2.00000
203 -6.1959 2.00000
204 -6.1812 2.00000
205 -6.1463 2.00000
206 -6.1290 2.00000
207 -6.1068 2.00000
208 -6.0990 2.00000
209 -6.0522 2.00000
210 -6.0251 2.00000
211 -6.0047 2.00000
212 -5.9944 2.00000
213 -5.9526 2.00000
214 -5.9441 2.00000
215 -5.9203 2.00000
216 -5.9077 2.00000
217 -5.8911 2.00000
218 -5.8694 2.00000
219 -5.8526 2.00000
220 -5.8296 2.00000
221 -5.7975 2.00000
222 -5.7699 2.00000
223 -5.7548 2.00000
224 -5.7132 2.00000
225 -5.6912 2.00000
226 -5.6825 2.00000
227 -5.6389 2.00000
228 -5.6181 2.00000
229 -5.5790 2.00000
230 -5.5526 2.00000
231 -5.5330 2.00000
232 -5.5194 2.00000
233 -5.5164 2.00000
234 -5.4616 2.00000
235 -5.4488 2.00000
236 -5.4016 2.00000
237 -5.3790 2.00000
238 -5.3572 2.00000
239 -5.3268 2.00000
240 -5.3093 2.00000
241 -5.2865 2.00000
242 -5.2571 2.00000
243 -5.2417 2.00000
244 -5.2066 2.00000
245 -5.1918 2.00000
246 -5.1794 2.00000
247 -5.1210 2.00000
248 -5.1048 2.00000
249 -5.0931 2.00000
250 -5.0815 2.00000
251 -5.0574 2.00000
252 -5.0124 2.00000
253 -4.9801 2.00000
254 -4.9638 2.00000
255 -4.9420 2.00000
256 -4.9219 2.00000
257 -4.8548 2.00000
258 -4.8435 2.00000
259 -4.8159 2.00000
260 -4.7846 2.00000
261 -4.7695 2.00000
262 -4.7404 2.00000
263 -4.6950 2.00000
264 -4.6427 2.00000
265 -4.6305 2.00000
266 -4.5624 2.00000
267 -4.4913 2.00000
268 -4.4006 2.00000
269 -4.3444 2.00000
270 -4.3165 2.00000
271 -4.2965 2.00000
272 -4.1472 2.00000
273 -4.1457 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 -18.574
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.451 -0.031 -0.310 -0.105 -0.003 -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 -3788.85019 178.16865 -2972.41131 -173.85515 2248.76650 1135.15770
Hartree 6036.47811 9715.42696 6523.92833 -301.92873 1147.14568 219.29967
E(xc) -2772.58235 -2774.18232 -2772.10564 1.00824 5.76689 4.90866
Local -10880.84683-18613.18641-12239.63731 502.83542 -3325.28169 -1274.39218
n-local -1259.86448 -1258.71135 -1257.85403 -8.26061 0.15104 -5.23283
augment 137.10645 139.37336 140.80936 -0.35963 2.29423 0.23340
Kinetic 11612.58088 11700.62305 11662.10739 -17.01642 -80.25573 -75.42876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1640185 -16.6736819 -19.3488219 2.4231231 -1.4130823 4.5456644
in kB -13.1506531 -10.8743109 -12.6189948 1.5803225 -0.9215899 2.9646102
external PRESSURE = -12.2146530 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.377E+02 -.162E+02 -.446E+02 -.398E+02 0.176E+02 0.499E+02 0.203E+01 -.137E+01 -.536E+01 0.631E-03 -.278E-03 -.462E-03
0.442E+02 -.301E+02 -.178E+02 -.490E+02 0.333E+02 0.183E+02 0.480E+01 -.312E+01 -.479E+00 0.426E-03 -.472E-04 -.100E-03
-.138E+02 0.260E+02 0.249E+02 0.159E+02 -.275E+02 -.300E+02 -.216E+01 0.152E+01 0.509E+01 -.163E-03 0.369E-04 0.295E-03
-.395E+02 0.363E+02 0.211E+02 0.444E+02 -.393E+02 -.216E+02 -.492E+01 0.295E+01 0.516E+00 -.822E-03 0.338E-03 0.658E-03
0.554E+02 0.311E+01 0.312E+02 -.610E+02 -.497E+01 -.355E+02 0.558E+01 0.186E+01 0.431E+01 -.643E-05 -.152E-03 -.731E-04
0.103E+02 -.188E+02 0.171E+02 -.132E+02 0.206E+02 -.219E+02 0.293E+01 -.184E+01 0.484E+01 0.346E-03 -.318E-03 0.485E-03
-----------------------------------------------------------------------------------------------
0.101E+02 0.388E+01 0.596E+02 0.172E-11 0.529E-12 0.169E-11 -.101E+02 -.390E+01 -.595E+02 -.236E-01 -.111E-01 -.376E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61806 6.01384 11.87706 -0.011749 -0.008871 -0.002308
0.30812 6.71922 12.47710 0.002187 -0.008551 0.003315
0.39119 7.99274 11.89570 0.009217 -0.003686 0.012063
12.78107 8.10297 10.86544 -0.004417 0.003030 0.002222
1.31126 8.93999 12.32990 0.005551 0.007752 -0.001747
2.12172 8.53043 13.38267 -0.000171 0.007241 -0.001795
2.04859 7.24964 0.47829 0.004312 -0.000651 0.002703
1.14712 6.29165 0.03005 0.002491 -0.002091 0.011299
2.89393 7.22662 1.69997 -0.000324 -0.005607 -0.000583
3.01209 9.36599 0.75287 -0.001550 -0.004560 -0.002247
3.65685 9.13046 3.12195 -0.003225 -0.002350 -0.005413
4.59456 10.15265 3.25543 -0.001769 0.001784 0.004755
4.68537 10.87119 4.44906 0.005355 0.008206 0.007645
3.83237 10.54602 5.50180 0.001682 0.003270 0.001158
2.90031 9.50840 5.37600 -0.004290 -0.002771 0.004116
2.81221 8.80101 4.19125 -0.003477 0.000218 -0.003395
4.47674 12.35202 7.01943 -0.003957 -0.001486 0.002832
5.86454 12.45396 7.05956 -0.001618 -0.004714 0.002997
6.44246 0.04338 7.64010 0.005475 0.005078 -0.005347
5.62837 1.04972 8.16255 0.017872 0.010002 0.007346
4.23636 0.95462 8.07952 0.006478 0.014081 -0.000569
3.66620 13.37277 7.50272 -0.004332 0.002053 0.004746
7.17890 2.07923 9.86045 -0.001364 0.006077 0.006690
7.29997 3.45231 10.42400 -0.004193 -0.011799 -0.003832
6.34482 4.26479 9.80508 0.006112 -0.001816 0.000381
5.65788 3.46305 8.76996 -0.000285 0.004921 -0.001322
6.14637 5.59952 10.14439 0.002461 -0.008486 -0.001682
7.02027 6.08597 11.10841 0.004284 0.007767 0.002409
7.99519 5.28130 11.70375 -0.003687 0.003002 -0.000984
8.16013 3.93334 11.40532 -0.002691 0.012927 -0.001179
8.84998 6.14005 12.55199 0.003480 -0.011423 0.000685
7.21772 7.48255 11.57952 -0.000007 -0.001208 -0.010164
9.27063 8.59989 12.53565 -0.001315 0.015264 -0.001167
10.26549 8.54723 0.04775 -0.004592 -0.012282 -0.006239
11.25190 9.52356 0.08404 -0.003162 -0.006976 0.006268
11.22532 10.57653 12.64424 0.004719 -0.002705 -0.001212
10.19744 10.67491 11.70738 -0.000180 0.004578 -0.005517
9.22147 9.68596 11.64648 0.004094 -0.008464 -0.011668
12.57680 12.02409 0.42342 0.002650 -0.001719 0.001074
0.44593 12.15360 0.79867 -0.002058 -0.001377 -0.007371
0.76577 12.55521 2.10122 -0.005774 0.003639 -0.003490
13.20615 12.86112 2.99164 0.008459 -0.006513 0.012898
11.87213 12.83834 2.56218 0.003833 0.003799 -0.007391
11.55208 12.40644 1.29142 -0.000220 -0.003420 -0.010389
12.55402 12.38197 5.28687 -0.003384 0.005844 -0.006575
12.60732 13.09893 6.56637 0.001371 -0.003898 -0.003074
0.18977 0.48176 6.49888 -0.004766 0.001371 0.002712
0.67413 0.52998 5.07484 0.003797 0.002374 -0.000106
0.60712 1.17608 7.63148 0.003082 0.005431 0.000061
13.30821 0.97320 8.78073 0.003055 -0.009659 -0.002059
12.14681 0.20581 8.75962 -0.004576 -0.003119 0.001086
11.78391 12.95790 7.67189 0.001540 0.006429 0.006221
11.45615 0.30811 10.05813 0.005756 0.006477 -0.009026
0.04218 1.49931 10.19387 -0.004409 0.010780 -0.003852
11.92023 1.48175 12.21307 0.001853 0.007571 -0.006577
10.56989 1.49573 12.60943 -0.002063 -0.002905 -0.002708
10.20211 1.94441 0.40627 -0.008069 0.001115 -0.000928
11.17192 2.41147 1.29501 -0.007943 0.002950 -0.009111
12.51812 2.37448 0.92299 -0.002381 0.002642 0.002420
12.89373 1.90207 13.13878 -0.003683 -0.001394 0.001072
9.77499 3.41023 3.05552 0.002826 -0.003049 -0.000906
8.82588 4.05875 2.25808 0.001472 -0.002971 -0.005173
7.76242 4.74251 2.85447 -0.002637 0.007525 0.005944
7.63649 4.78349 4.24163 -0.018010 0.005008 0.002701
8.58062 4.11749 5.03616 -0.002610 0.009570 -0.003633
9.63825 3.43152 4.45200 0.000834 -0.001576 0.002382
5.40287 5.41274 5.41223 -0.005819 -0.013575 -0.001719
5.12720 6.55543 6.35816 -0.003696 0.004978 0.005391
6.23681 7.40954 6.34586 -0.010843 0.002513 0.008994
7.18266 6.91606 5.32133 0.006601 0.000290 -0.007872
6.38053 8.49433 7.20790 -0.006571 0.003831 0.009159
5.30975 8.70629 8.06559 -0.002876 0.009818 0.000001
4.15629 7.92040 8.02967 0.006354 -0.009527 -0.014747
4.03378 6.81154 7.18739 -0.015464 0.006852 0.003388
3.15266 8.54967 8.93669 -0.012205 -0.015562 -0.005644
5.10919 9.81206 9.03392 0.007426 -0.015481 -0.018507
3.04778 10.84581 10.00357 -0.006555 0.007494 0.004163
1.68364 11.00411 9.73420 0.003018 -0.011482 -0.005056
1.01846 12.17682 10.08407 -0.000404 -0.010834 -0.003718
1.72414 13.25678 10.62251 -0.004774 0.000829 -0.002522
3.05413 13.05581 11.00783 -0.004188 0.006429 0.000835
3.70833 11.85636 10.72489 -0.005567 0.003085 0.004194
1.49931 3.64372 10.03308 -0.008929 0.002122 -0.000196
0.09550 3.07557 10.19336 -0.000199 -0.015373 0.014977
12.56774 3.60879 9.20990 0.002692 0.000894 0.005593
12.96227 4.32974 8.13419 0.018440 -0.003115 0.000346
0.90081 4.54952 7.85120 -0.004575 0.007503 -0.012570
1.86018 4.19390 8.73585 -0.006577 0.001810 -0.026704
11.07992 5.90708 7.93532 -0.008918 0.008428 -0.000030
10.87252 7.03686 7.02234 0.004238 -0.014255 -0.001756
11.51419 6.75221 5.80790 0.002036 -0.008260 0.003447
12.29727 5.50356 5.98977 -0.001706 0.002349 0.005719
11.38864 7.57969 4.69433 -0.008900 0.003737 0.008218
10.63182 8.72687 4.91145 -0.004398 0.007421 -0.004378
10.10955 9.05745 6.16392 -0.000483 0.006596 -0.007703
10.18875 8.21961 7.26438 0.008839 -0.011901 -0.004901
9.33206 10.30613 6.04015 -0.008674 0.005089 0.007048
10.09981 9.71305 3.93349 0.003854 -0.006337 0.005648
8.61765 11.74391 4.15794 0.007772 -0.008476 -0.003865
7.82414 11.63581 3.01173 -0.005215 -0.007459 -0.004731
7.03765 12.71139 2.59717 0.004072 0.003451 0.002070
7.04784 0.36174 3.34166 0.004979 0.003401 0.005714
7.88591 0.48289 4.45572 -0.002300 0.010850 -0.001114
8.67066 12.95557 4.85942 -0.007167 0.007997 -0.002046
5.59959 1.72645 1.94969 -0.003443 0.001814 -0.006550
4.41677 2.46208 2.06561 -0.002429 0.003046 0.001341
3.76676 2.87727 0.90618 -0.000113 0.004419 0.009812
4.27832 2.55358 13.11645 -0.007355 -0.002301 0.007820
5.45633 1.81241 13.02513 0.003007 -0.003260 -0.000966
6.13691 1.40492 0.70136 -0.003525 0.001356 -0.006579
12.07380 6.90404 10.96102 -0.001213 -0.018043 0.004635
3.39088 8.54667 1.85226 0.003908 0.007577 -0.001889
6.18535 2.16145 8.84992 0.011429 0.013193 0.013909
8.41579 7.47677 12.33844 -0.009444 0.003871 -0.000864
13.38636 13.07752 4.39001 0.002609 0.002124 0.009458
12.27808 1.06222 10.89689 0.003523 -0.003761 -0.012073
6.71487 5.66328 4.90330 -0.004922 0.000278 0.002309
3.75146 9.72025 9.46960 0.012794 0.001518 -0.005236
12.04382 5.06998 7.33692 0.003805 -0.000948 -0.016935
9.30830 10.62221 4.67725 -0.005882 -0.003592 0.034905
3.79763 11.17672 6.72071 0.006035 -0.003424 -0.015265
12.20038 4.88870 12.12102 0.005355 0.007359 -0.001885
12.53130 9.00828 10.08213 0.004372 -0.000680 -0.003837
3.09252 6.30012 2.47106 -0.001563 0.009605 0.002149
3.31899 10.53864 0.60729 0.000138 0.002112 -0.001158
12.25206 11.52290 12.64026 0.015995 0.016646 0.003110
7.76017 1.06546 10.20703 0.003190 -0.010369 0.006328
4.80640 3.83755 7.97497 0.007755 0.000331 0.002429
9.76706 5.78163 13.27368 -0.007664 0.006099 -0.003671
6.51093 8.45323 11.35240 0.003231 0.004085 0.004418
10.92129 2.79296 2.60562 0.003465 0.000036 0.002012
11.94377 11.34894 5.04651 -0.001149 -0.007448 0.002267
1.50665 1.26271 4.57258 -0.002661 -0.003469 -0.000867
10.35328 13.37185 10.31565 -0.011003 -0.002094 -0.003217
2.27199 3.70222 10.99594 0.015153 -0.006335 0.009922
1.22807 1.01044 10.82768 0.005616 -0.004998 0.002986
4.70236 4.46495 5.12397 -0.005749 -0.005748 -0.006558
8.18072 7.47172 4.88331 -0.000570 0.004425 0.004157
2.01418 8.14877 9.15029 0.004764 0.005237 0.001221
5.92036 10.65530 9.36816 -0.000851 0.005973 0.005755
6.22934 1.44041 3.14778 0.013291 -0.008266 0.008343
10.52860 5.69867 9.01503 0.004450 0.001519 -0.006684
13.04185 4.93911 5.20786 -0.005106 -0.004411 0.004232
8.77492 10.92263 6.94549 0.010539 -0.006410 -0.016916
10.24418 9.73441 2.72612 0.001774 -0.002491 -0.009395
1.35160 9.94586 11.91665 0.003626 -0.007529 0.005363
1.05481 5.30603 0.48724 -0.002610 0.002213 0.001834
5.22936 10.41608 2.41217 0.001251 0.000707 -0.000372
5.39870 11.68854 4.53828 -0.001438 0.000001 0.003214
2.22523 9.29751 6.20538 -0.012504 -0.001689 0.007904
2.06860 8.01165 4.08273 0.000661 0.005331 -0.001776
6.50907 11.64861 6.71589 0.013557 -0.010416 -0.000965
7.52567 0.09915 7.73580 -0.002503 0.006620 0.002743
3.60993 1.73420 8.50683 0.001721 0.001535 -0.003771
2.58908 13.23017 7.48962 -0.013856 -0.005117 0.000634
5.38970 6.21721 9.66338 0.001591 0.011192 0.000788
8.93621 3.32650 11.87165 -0.002240 -0.006100 0.005979
10.28514 7.73648 0.76825 0.002846 0.012113 0.002619
12.02164 9.48019 0.85249 0.009348 0.010105 0.009864
10.15727 11.52323 11.02733 0.003201 0.004990 -0.011840
8.42567 9.77155 10.90742 0.005278 -0.007594 0.000493
1.24198 11.88891 0.10279 0.003947 0.000543 0.002751
1.80817 12.58667 2.41932 0.003651 -0.000320 0.006269
11.07579 13.13475 3.24413 -0.004453 0.001431 0.001510
10.51238 12.33786 0.97473 -0.000232 0.001684 -0.004534
1.47062 1.83928 7.59972 -0.001749 -0.004908 -0.000005
10.92425 12.28612 7.70485 -0.002881 0.001905 0.000036
9.80473 1.12111 11.93193 -0.007350 0.004356 0.001561
9.15297 1.90725 0.69840 -0.001048 0.002126 0.003017
13.27574 2.69419 1.64031 0.000852 -0.001558 0.000275
0.48203 1.86271 12.88714 -0.003721 -0.001513 -0.004905
8.95282 4.09729 1.17980 -0.000248 -0.001552 -0.015301
7.04543 5.28056 2.23259 -0.001728 -0.000899 -0.002144
8.49415 4.16322 6.12409 -0.000871 -0.000771 0.003485
10.38842 2.92651 5.06221 0.004564 -0.005588 -0.000722
7.25438 9.14563 7.21417 -0.006574 0.001602 0.002411
3.13843 6.19331 7.17298 0.007394 0.001465 -0.003269
1.10605 10.20380 9.27795 -0.001646 0.003619 0.006182
13.42041 12.20181 9.92219 -0.013927 0.003517 -0.000376
3.58655 0.31957 11.52041 0.000437 -0.003743 0.000591
4.74827 11.73843 11.01645 0.002203 -0.012303 -0.003918
13.24002 3.37915 11.20424 0.006774 -0.000281 -0.006614
11.51146 3.44417 9.41804 -0.005875 0.000861 0.003174
1.17136 5.03366 6.91180 -0.004575 -0.012822 0.014365
2.91273 4.40473 8.55130 0.005454 -0.003344 -0.002847
11.81890 7.33055 3.72401 0.004026 -0.004672 -0.005341
9.73869 8.46292 8.22675 -0.006955 0.005842 0.012743
7.79571 10.69654 2.45947 0.003738 0.005940 0.006558
6.38325 12.59836 1.73442 -0.003014 0.000531 -0.006215
7.87584 1.42152 5.00671 0.009614 -0.008927 0.002866
9.29835 13.04866 5.74280 0.013838 -0.008041 0.013773
4.03929 2.71205 3.05844 0.006419 0.005339 -0.004566
2.85204 3.46632 0.99240 0.005488 0.000001 0.000580
5.86410 1.53232 12.05341 -0.005287 -0.000182 0.004045
7.06947 0.84852 0.61556 -0.004096 0.002398 -0.001666
11.29020 6.64834 10.35142 0.001998 -0.003941 -0.000018
3.75378 2.88178 12.22132 -0.008325 -0.002540 -0.006024
-----------------------------------------------------------------------------------
total drift: -0.018113 -0.028959 0.036541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6400976699 eV
energy without entropy= -1428.6887495473 energy(sigma->0) = -1428.65631496
d Force = 0.3332562E-03[ 0.235E-03, 0.431E-03] d Energy = 0.3797232E-03-0.465E-04
d Force =-0.9601770E+00[-0.960E+00,-0.960E+00] d Ewald =-0.9601762E+00-0.800E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000380 1 .order -0.000333 -0.000431 -0.000235
(g-gl).g = 0.202E-02 g.g = 0.228E-02 gl.gl = 0.206E-02
g(Force) = 0.228E-02 g(Stress)= 0.000E+00 ortho =-0.332E-03
gamma = 0.98132
trial = 0.22117
opt step = 0.30973 (harmonic = 0.48575) maximal distance =0.00122468
next E = -1428.640148 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.6170542E-04 (-0.1612366E-02)
number of electron 692.0000095 magnetization
augmentation part 29.5079925 magnetization
free energy = -0.142864015936E+04 energy without entropy= -0.142868883224E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2835314E-04 (-0.3517868E-04)
number of electron 692.0000095 magnetization
augmentation part 29.5080996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9639
0.9639
free energy = -0.142864018771E+04 energy without entropy= -0.142868883400E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) : 0.1690882E-05 (-0.7684937E-06)
number of electron 692.0000095 magnetization
augmentation part 29.5080996 magnetization
free energy = -0.142864018602E+04 energy without entropy= -0.142868884931E+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 -55.2433 3 -55.2610 4 -57.1715 5 -55.1086
6 -55.3121 7 -55.3275 8 -55.2112 9 -57.2517 10 -57.2726
11 -55.3637 12 -54.4479 13 -54.3283 14 -55.8767 15 -54.3780
16 -54.4977 17 -55.6854 18 -54.2627 19 -54.3663 20 -55.4120
21 -54.4188 22 -54.2557 23 -57.4338 24 -55.5416 25 -55.5368
26 -57.4731 27 -55.4390 28 -55.5457 29 -55.5138 30 -55.3623
31 -57.4129 32 -57.4566 33 -55.3300 34 -54.1343 35 -54.0839
36 -55.4433 37 -53.8915 38 -54.1541 39 -55.5881 40 -54.1543
41 -54.3226 42 -55.2703 43 -54.2829 44 -54.1428 45 -57.3192
46 -55.3476 47 -55.4279 48 -57.3125 49 -55.2961 50 -55.4968
51 -55.2717 52 -55.2179 53 -56.9583 54 -57.5079 55 -55.3858
56 -54.2160 57 -54.3053 58 -55.7159 59 -54.1911 60 -54.2889
61 -55.9940 62 -54.4004 63 -54.5738 64 -55.4180 65 -54.6773
66 -54.5200 67 -57.2311 68 -55.4063 69 -55.4037 70 -57.2916
71 -55.2441 72 -55.3476 73 -55.3973 74 -55.3275 75 -57.3366
76 -57.1844 77 -55.3279 78 -54.1903 79 -54.2407 80 -55.7664
81 -54.1520 82 -54.2034 83 -56.4622 84 -55.0504 85 -55.0456
86 -56.0590 87 -55.1935 88 -54.6308 89 -57.8842 90 -55.6134
91 -55.6181 92 -57.7302 93 -55.4242 94 -55.4531 95 -55.4359
96 -55.4140 97 -57.3604 98 -57.3044 99 -55.4606 100 -54.5578
101 -54.4440 102 -55.8770 103 -54.3271 104 -54.5346 105 -55.4730
106 -53.8025 107 -53.8646 108 -53.6640 109 -53.9920 110 -54.0602
111 -70.2735 112 -70.6303 113 -70.9172 114 -70.8844 115 -70.6983
116 -70.5756 117 -70.6060 118 -70.7079 119 -71.2001 120 -70.8071
121 -77.2679 122 -75.8453 123 -75.8163 124 -75.9518 125 -76.0097
126 -76.8733 127 -76.1065 128 -76.1939 129 -76.1514 130 -76.1612
131 -77.3083 132 -76.0971 133 -75.9478 134 -75.5403 135 -75.7630
136 -77.1958 137 -75.8609 138 -76.0231 139 -76.0181 140 -75.8917
141 -77.1452 142 -76.7017 143 -76.4545 144 -76.0733 145 -75.9935
146 -37.9645 147 -38.1177 148 -37.6334 149 -37.6376 150 -37.7624
151 -37.7750 152 -37.4816 153 -37.5191 154 -37.7565 155 -37.6601
156 -38.4123 157 -38.2221 158 -37.2922 159 -37.4205 160 -36.9680
161 -37.2891 162 -37.3449 163 -37.4353 164 -37.5884 165 -37.4522
166 -38.2965 167 -38.1344 168 -37.2502 169 -37.7252 170 -37.4172
171 -37.4446 172 -37.6376 173 -37.7327 174 -38.0390 175 -37.8721
176 -38.1772 177 -38.2697 178 -37.2816 179 -37.6943 180 -37.3828
181 -37.2147 182 -37.8831 183 -38.1240 184 -38.1888 185 -37.7493
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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 -3788.87679 178.33225 -2972.16384 -173.67430 2248.43274 1135.28442
Hartree 6036.58347 9715.60513 6524.01541 -301.85361 1146.98382 219.42401
E(xc) -2772.58436 -2774.18434 -2772.10621 1.00863 5.76606 4.90886
Local -10880.92325-18613.52871-12239.95318 502.59346 -3324.81738 -1274.64735
n-local -1259.86692 -1258.72049 -1257.85322 -8.26419 0.15295 -5.23350
augment 137.10670 139.37440 140.81009 -0.35975 2.29498 0.23348
Kinetic 11612.59888 11700.67109 11662.09143 -17.01968 -80.23273 -75.42011
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1478892 -16.6362779 -19.3451298 2.4305616 -1.4195539 4.5498117
in kB -13.1401338 -10.8499166 -12.6165869 1.5851737 -0.9258106 2.9673150
external PRESSURE = -12.2022124 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 13.538092910 0.000000000 0.000000000 0.073865648 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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0.400E+02 -.230E+02 0.303E+01 -.441E+02 0.263E+02 -.563E+01 0.412E+01 -.335E+01 0.260E+01 -.271E-03 -.214E-03 0.325E-03
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0.651E+02 0.179E+02 0.126E+02 -.693E+02 -.201E+02 -.163E+02 0.416E+01 0.218E+01 0.376E+01 0.455E-03 -.187E-03 0.376E-04
0.652E+02 0.121E+02 -.871E+01 -.708E+02 -.123E+02 0.103E+02 0.557E+01 0.226E+00 -.154E+01 0.304E-03 -.121E-03 0.195E-03
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0.484E+02 -.340E+02 0.473E+02 -.523E+02 0.369E+02 -.506E+02 0.384E+01 -.284E+01 0.330E+01 -.665E-04 0.343E-03 -.415E-04
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0.554E+02 0.311E+01 0.312E+02 -.610E+02 -.497E+01 -.355E+02 0.558E+01 0.186E+01 0.431E+01 0.766E-04 0.426E-03 0.895E-04
0.103E+02 -.188E+02 0.170E+02 -.132E+02 0.206E+02 -.219E+02 0.293E+01 -.184E+01 0.484E+01 -.158E-04 0.143E-03 -.385E-04
-----------------------------------------------------------------------------------------------
0.100E+02 0.388E+01 0.595E+02 0.348E-12 -.163E-12 0.799E-12 -.100E+02 -.392E+01 -.595E+02 0.127E-01 0.139E-02 0.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61814 6.01369 11.87720 -0.009413 -0.004244 -0.003117
0.30820 6.71918 12.47724 0.002898 -0.010493 0.005717
0.39131 7.99263 11.89583 0.007269 -0.001726 0.009171
12.78114 8.10281 10.86544 -0.001956 -0.001149 0.007644
1.31134 8.93997 12.32998 0.005504 0.003330 -0.000615
2.12180 8.53042 13.38277 -0.000371 0.008748 -0.001794
2.04869 7.24971 0.47851 0.001280 -0.003064 0.001204
1.14722 6.29166 0.03025 0.001835 0.000554 0.010472
2.89391 7.22674 1.70025 -0.001122 -0.003976 -0.003561
3.01213 9.36609 0.75294 -0.002728 -0.007097 -0.002887
3.65685 9.13068 3.12206 -0.004560 -0.004531 -0.008898
4.59463 10.15283 3.25545 -0.003684 -0.000257 0.005531
4.68534 10.87121 4.44920 0.012860 0.013573 0.002385
3.83243 10.54607 5.50179 0.000165 0.006999 0.009898
2.90035 9.50865 5.37596 -0.010514 -0.006458 0.008772
2.81211 8.80120 4.19133 -0.001026 0.002351 -0.006150
4.47680 12.35205 7.01947 -0.001474 0.001423 0.003706
5.86464 12.45404 7.05959 -0.002592 -0.002641 0.004524
6.44264 0.04344 7.64018 -0.001261 0.004722 -0.005635
5.62844 1.04976 8.16262 0.018317 0.008622 0.006492
4.23638 0.95470 8.07956 0.010065 0.013605 -0.001031
3.66632 13.37289 7.50270 -0.005231 0.000533 0.004498
7.17890 2.07922 9.86059 -0.000668 0.005852 0.009036
7.29997 3.45232 10.42413 -0.005680 -0.012199 -0.004975
6.34490 4.26481 9.80512 0.006447 -0.001914 0.000058
5.65804 3.46307 8.77000 -0.000816 0.005726 -0.002114
6.14655 5.59957 10.14433 0.000400 -0.007300 -0.003296
7.02037 6.08603 11.10838 0.005122 0.009367 0.002668
7.99523 5.28140 11.70382 -0.004908 -0.000609 -0.002656
8.16003 3.93337 11.40543 0.001628 0.012768 0.002464
8.85003 6.14013 12.55194 0.002742 -0.009855 0.000520
7.21784 7.48269 11.57935 0.001263 -0.004461 -0.011189
9.27089 8.59992 12.53550 -0.005579 0.013899 -0.002989
10.26553 8.54732 0.04775 -0.003525 -0.011841 -0.005876
11.25189 9.52365 0.08401 -0.000148 -0.006009 0.007867
11.22548 10.57656 12.64408 0.004556 -0.005024 0.000430
10.19765 10.67479 11.70718 0.000474 0.007609 -0.009603
9.22165 9.68591 11.64626 0.006591 -0.009457 -0.011409
12.57683 12.02413 0.42336 0.003230 -0.002491 -0.000073
0.44595 12.15354 0.79866 -0.002602 -0.000555 -0.005304
0.76579 12.55511 2.10123 -0.007173 0.003701 -0.003243
13.20611 12.86111 2.99164 0.008872 -0.008036 0.010732
11.87206 12.83828 2.56214 0.004865 0.004859 -0.006336
11.55208 12.40644 1.29134 -0.000468 -0.003351 -0.009971
12.55397 12.38194 5.28681 -0.003360 0.006568 -0.006056
12.60731 13.09892 6.56627 -0.001293 -0.004696 0.000318
0.18976 0.48170 6.49886 -0.004457 0.001091 0.000512
0.67414 0.52990 5.07479 0.002645 0.001791 0.002315
0.60708 1.17605 7.63145 0.005557 0.006758 -0.001611
13.30818 0.97322 8.78061 0.000437 -0.010319 0.003751
12.14673 0.20586 8.75963 -0.004916 -0.005188 -0.004871
11.78381 12.95792 7.67182 0.004857 0.009689 0.007768
11.45603 0.30816 10.05808 0.006038 0.007137 -0.009573
0.04211 1.49933 10.19384 -0.002635 0.009718 -0.005828
11.92009 1.48175 12.21299 0.003261 0.008737 -0.006222
10.56974 1.49578 12.60938 -0.002435 -0.003607 -0.004783
10.20198 1.94449 0.40618 -0.007770 0.001261 -0.001659
11.17182 2.41150 1.29490 -0.010244 0.003534 -0.007242
12.51801 2.37449 0.92290 -0.001579 0.002536 0.002457
12.89365 1.90206 13.13871 -0.004948 -0.001528 0.000983
9.77493 3.41032 3.05541 0.001587 -0.003097 -0.000943
8.82576 4.05881 2.25798 0.001610 -0.003188 -0.003294
7.76231 4.74253 2.85444 -0.003257 0.008272 0.004430
7.63643 4.78356 4.24159 -0.016213 0.002174 0.003159
8.58057 4.11748 5.03611 -0.003609 0.010823 -0.004357
9.63820 3.43157 4.45188 -0.000390 -0.000682 0.002615
5.40280 5.41268 5.41215 -0.002301 -0.006477 0.001502
5.12710 6.55542 6.35811 -0.004024 0.003631 0.004445
6.23667 7.40947 6.34580 -0.011046 0.006026 0.011935
7.18262 6.91599 5.32136 0.003181 0.000242 -0.005801
6.38025 8.49437 7.20792 -0.000114 0.003400 0.004784
5.30959 8.70636 8.06559 -0.006663 0.007089 -0.000728
4.15611 7.92042 8.02958 0.005728 -0.009221 -0.014250
4.03364 6.81150 7.18735 -0.014576 0.008683 0.003310
3.15252 8.54972 8.93662 -0.015374 -0.016151 -0.004555
5.10908 9.81210 9.03385 0.004310 -0.016443 -0.019167
3.04757 10.84580 10.00350 -0.002922 0.007331 0.004724
1.68348 11.00409 9.73410 0.001405 -0.008946 -0.004321
1.01833 12.17687 10.08403 0.000466 -0.012234 -0.003974
1.72404 13.25686 10.62253 -0.006732 -0.005436 -0.005117
3.05399 13.05573 11.00773 -0.001814 0.008958 0.002309
3.70822 11.85630 10.72479 -0.006306 0.004082 0.004636
1.49947 3.64354 10.03292 -0.012451 0.001289 -0.007203
0.09557 3.07551 10.19323 0.000298 -0.015140 0.017918
12.56775 3.60881 9.20991 0.006401 0.001521 0.003865
12.96229 4.32969 8.13414 0.017125 -0.003245 0.000828
0.90082 4.54940 7.85104 -0.005879 0.006342 -0.011020
1.86023 4.19373 8.73559 -0.006389 0.000240 -0.025314
11.07992 5.90707 7.93536 -0.009304 0.007138 0.001372
10.87253 7.03677 7.02241 0.003664 -0.012424 -0.003600
11.51415 6.75216 5.80796 0.003177 -0.009803 0.002899
12.29724 5.50348 5.98976 -0.002625 0.003999 0.004753
11.38861 7.57964 4.69442 -0.006990 0.001715 0.005774
10.63182 8.72676 4.91154 -0.005733 0.010454 -0.005197
10.10956 9.05741 6.16397 0.000689 0.005017 -0.007939
10.18878 8.21953 7.26435 0.006052 -0.010036 0.002654
9.33213 10.30606 6.04022 -0.011426 0.005913 0.010701
10.09982 9.71296 3.93359 0.003696 -0.006207 0.006559
8.61764 11.74378 4.15801 0.009755 -0.005548 0.000342
7.82421 11.63574 3.01183 -0.008380 -0.005323 -0.006924
7.03776 12.71141 2.59719 0.006205 0.005147 0.006095
7.04801 0.36188 3.34173 0.006599 -0.005032 0.002874
7.88608 0.48288 4.45576 -0.000429 0.009151 0.000152
8.67074 12.95545 4.85954 -0.007736 0.009475 -0.002719
5.59972 1.72651 1.94968 -0.002541 0.000804 0.000508
4.41699 2.46208 2.06570 -0.006041 0.005996 0.005691
3.76676 2.87729 0.90637 0.003878 0.002499 0.009092
4.27830 2.55353 13.11664 -0.009785 -0.002158 0.003443
5.45627 1.81221 13.02514 -0.001713 -0.000357 0.001974
6.13682 1.40485 0.70144 0.004854 -0.003190 -0.011670
12.07391 6.90379 10.96110 -0.000899 -0.016205 0.003321
3.39087 8.54677 1.85232 0.006203 0.010042 0.003499
6.18545 2.16143 8.84995 0.012431 0.015298 0.015896
8.41592 7.47687 12.33825 -0.008343 0.004697 -0.000521
13.38631 13.07748 4.38996 0.002749 0.002084 0.009766
12.27794 1.06232 10.89677 0.003558 -0.003341 -0.009947
6.71484 5.66322 4.90328 -0.006327 0.001227 0.002836
3.75132 9.72031 9.46957 0.011992 -0.001226 -0.006847
12.04381 5.07000 7.33691 0.005792 -0.003561 -0.015947
9.30831 10.62217 4.67740 -0.004700 -0.005908 0.032179
3.79764 11.17683 6.72088 0.005934 -0.007394 -0.020930
12.20051 4.88861 12.12119 0.005117 0.003587 0.000050
12.53135 9.00807 10.08219 0.003627 0.001351 -0.006848
3.09244 6.30031 2.47140 -0.002140 0.009455 0.005047
3.31897 10.53872 0.60731 0.000617 0.003512 -0.000778
12.25220 11.52292 12.64015 0.016124 0.017041 0.004095
7.76011 1.06549 10.20738 0.001500 -0.009984 0.007132
4.80663 3.83765 7.97496 0.008646 0.000632 0.001397
9.76708 5.78177 13.27369 -0.006257 0.006109 -0.002764
6.51103 8.45327 11.35202 0.004256 0.005866 0.002674
10.92117 2.79302 2.60554 0.004678 -0.000386 0.000481
11.94367 11.34893 5.04649 -0.001337 -0.007060 0.002107
1.50664 1.26262 4.57258 -0.001109 -0.002961 -0.002025
10.35315 13.37193 10.31562 -0.011433 -0.001513 -0.003575
2.27220 3.70195 10.99562 0.019797 -0.008060 0.012793
1.22806 1.01039 10.82769 0.002292 -0.001856 0.002964
4.70228 4.46501 5.12396 -0.009910 -0.011045 -0.008902
8.18064 7.47169 4.88345 0.002563 0.005467 0.003647
2.01401 8.14880 9.15029 0.007362 0.006593 0.000079
5.92022 10.65534 9.36797 0.000857 0.009219 0.005834
6.22964 1.44047 3.14793 0.009381 -0.002724 0.003284
10.52859 5.69863 9.01507 0.005135 0.001466 -0.007496
13.04174 4.93905 5.20772 -0.006313 -0.004819 0.005068
8.77492 10.92249 6.94562 0.011792 -0.008033 -0.017914
10.24417 9.73430 2.72623 0.001602 -0.002750 -0.010299
1.35168 9.94572 11.91665 0.003828 -0.004977 0.004570
1.05483 5.30610 0.48748 -0.002443 0.001142 0.002580
5.22942 10.41618 2.41212 0.000511 0.000898 0.001462
5.39875 11.68863 4.53829 -0.003497 -0.002138 0.004115
2.22518 9.29780 6.20541 -0.010647 -0.000809 0.005967
2.06841 8.01196 4.08278 0.000250 0.004817 -0.001778
6.50919 11.64873 6.71608 0.014645 -0.012336 -0.001975
7.52576 0.09916 7.73593 0.000052 0.006912 0.003079
3.60989 1.73420 8.50686 0.001644 0.002575 -0.003244
2.58923 13.23027 7.48961 -0.014802 -0.005192 0.000536
5.38996 6.21739 9.66321 0.002963 0.009900 0.001421
8.93619 3.32651 11.87183 -0.004449 -0.004590 0.004863
10.28508 7.73666 0.76840 0.002856 0.012539 0.002101
12.02159 9.48028 0.85256 0.008566 0.010548 0.009092
10.15755 11.52311 11.02703 0.003290 0.003612 -0.010985
8.42590 9.77143 10.90717 0.005362 -0.007618 0.000256
1.24196 11.88886 0.10283 0.005518 -0.000093 0.001436
1.80820 12.58647 2.41936 0.003279 -0.000266 0.006318
11.07570 13.13478 3.24410 -0.003633 0.000854 0.000625
10.51241 12.33790 0.97467 -0.001323 0.001537 -0.005136
1.47061 1.83925 7.59968 -0.002569 -0.005672 0.000098
10.92421 12.28619 7.70485 -0.004560 0.000632 -0.000360
9.80456 1.12111 11.93184 -0.006528 0.005082 0.002619
9.15285 1.90732 0.69823 -0.001884 0.002390 0.003629
13.27562 2.69416 1.64026 0.000996 -0.001430 0.000390
0.48196 1.86265 12.88711 -0.004005 -0.001473 -0.004977
8.95269 4.09735 1.17976 -0.000210 -0.001436 -0.017296
7.04529 5.28055 2.23250 -0.001161 -0.001333 -0.001257
8.49410 4.16322 6.12406 -0.000684 -0.000982 0.002955
10.38832 2.92657 5.06207 0.005996 -0.006540 0.000099
7.25421 9.14568 7.21419 -0.008764 0.000156 0.002491
3.13832 6.19325 7.17289 0.007026 0.001437 -0.003049
1.10590 10.20376 9.27784 -0.001513 0.004297 0.006479
13.42028 12.20171 9.92212 -0.013909 0.004381 -0.000105
3.58644 0.31955 11.52027 0.000261 -0.004737 0.000211
4.74820 11.73848 11.01641 0.000913 -0.012925 -0.004635
13.24025 3.37904 11.20419 0.006841 0.000109 -0.007140
11.51157 3.44416 9.41814 -0.008618 0.000838 0.003612
1.17126 5.03358 6.91170 -0.003810 -0.012196 0.012549
2.91275 4.40456 8.55101 0.006181 -0.003515 -0.003198
11.81897 7.33048 3.72408 0.003025 -0.004117 -0.003505
9.73877 8.46288 8.22691 -0.005067 0.004824 0.008151
7.79564 10.69648 2.45955 0.004081 0.005697 0.006692
6.38335 12.59830 1.73448 -0.003241 0.000918 -0.006751
7.87602 1.42145 5.00680 0.009901 -0.008247 0.003268
9.29846 13.04862 5.74299 0.012394 -0.008930 0.011745
4.03961 2.71217 3.05867 0.008007 0.004246 -0.007955
2.85209 3.46636 0.99271 0.004804 0.000466 0.000473
5.86384 1.53211 12.05337 -0.004711 -0.000811 0.004034
7.06951 0.84838 0.61545 -0.008693 0.004871 -0.000278
11.29030 6.64816 10.35146 0.002505 -0.004433 0.000738
3.75357 2.88169 12.22147 -0.006169 -0.003758 -0.002954
-----------------------------------------------------------------------------------
total drift: -0.026433 -0.029488 0.024251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6401860210 eV
energy without entropy= -1428.6888493095 energy(sigma->0) = -1428.65640712
d Force = 0.8256941E-04[ 0.710E-04, 0.941E-04] d Energy = 0.8835118E-04-0.578E-05
d Force =-0.3844922E+00[-0.384E+00,-0.384E+00] d Ewald =-0.3844916E+00-0.608E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3493956E-04 (-0.6367594E-02)
number of electron 692.0000096 magnetization
augmentation part 29.5081838 magnetization
free energy = -0.142864015277E+04 energy without entropy= -0.142868878894E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1062764E-03 (-0.1342779E-03)
number of electron 692.0000096 magnetization
augmentation part 29.5083935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
0.9878
free energy = -0.142864025905E+04 energy without entropy= -0.142868890186E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.6865841E-05 (-0.3283896E-05)
number of electron 692.0000096 magnetization
augmentation part 29.5083935 magnetization
free energy = -0.142864025218E+04 energy without entropy= -0.142868891365E+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 -55.2430 3 -55.2606 4 -57.1713 5 -55.1083
6 -55.3118 7 -55.3271 8 -55.2111 9 -57.2522 10 -57.2730
11 -55.3647 12 -54.4491 13 -54.3293 14 -55.8766 15 -54.3789
16 -54.4985 17 -55.6849 18 -54.2620 19 -54.3660 20 -55.4117
21 -54.4185 22 -54.2550 23 -57.4338 24 -55.5412 25 -55.5365
26 -57.4728 27 -55.4386 28 -55.5451 29 -55.5134 30 -55.3621
31 -57.4129 32 -57.4567 33 -55.3299 34 -54.1343 35 -54.0840
36 -55.4435 37 -53.8916 38 -54.1541 39 -55.5885 40 -54.1544
41 -54.3230 42 -55.2706 43 -54.2834 44 -54.1431 45 -57.3193
46 -55.3475 47 -55.4278 48 -57.3127 49 -55.2959 50 -55.4967
51 -55.2717 52 -55.2179 53 -56.9586 54 -57.5082 55 -55.3861
56 -54.2162 57 -54.3056 58 -55.7162 59 -54.1913 60 -54.2892
61 -55.9938 62 -54.4001 63 -54.5736 64 -55.4175 65 -54.6769
66 -54.5193 67 -57.2315 68 -55.4058 69 -55.4032 70 -57.2915
71 -55.2435 72 -55.3469 73 -55.3971 74 -55.3274 75 -57.3359
76 -57.1841 77 -55.3272 78 -54.1898 79 -54.2403 80 -55.7660
81 -54.1512 82 -54.2030 83 -56.4629 84 -55.0503 85 -55.0456
86 -56.0591 87 -55.1935 88 -54.6309 89 -57.8844 90 -55.6130
91 -55.6177 92 -57.7302 93 -55.4240 94 -55.4530 95 -55.4356
96 -55.4139 97 -57.3597 98 -57.3044 99 -55.4599 100 -54.5573
101 -54.4432 102 -55.8765 103 -54.3261 104 -54.5343 105 -55.4725
106 -53.8030 107 -53.8648 108 -53.6643 109 -53.9922 110 -54.0608
111 -70.2728 112 -70.6305 113 -70.9172 114 -70.8840 115 -70.6986
116 -70.5764 117 -70.6058 118 -70.7070 119 -71.2005 120 -70.8071
121 -77.2671 122 -75.8454 123 -75.8172 124 -75.9526 125 -76.0103
126 -76.8741 127 -76.1064 128 -76.1935 129 -76.1515 130 -76.1616
131 -77.3081 132 -76.0973 133 -75.9484 134 -75.5406 135 -75.7644
136 -77.1964 137 -75.8622 138 -76.0233 139 -76.0170 140 -75.8918
141 -77.1445 142 -76.7018 143 -76.4547 144 -76.0717 145 -75.9940
146 -37.9658 147 -38.1186 148 -37.6341 149 -37.6363 150 -37.7610
151 -37.7765 152 -37.4817 153 -37.5211 154 -37.7573 155 -37.6595
156 -38.4106 157 -38.2200 158 -37.2921 159 -37.4195 160 -36.9672
161 -37.2898 162 -37.3461 163 -37.4356 164 -37.5879 165 -37.4530
166 -38.2958 167 -38.1355 168 -37.2497 169 -37.7260 170 -37.4171
171 -37.4447 172 -37.6388 173 -37.7322 174 -38.0383 175 -37.8722
176 -38.1741 177 -38.2702 178 -37.2815 179 -37.6940 180 -37.3812
181 -37.2138 182 -37.8827 183 -38.1256 184 -38.1903 185 -37.7497
186 -38.3378 187 -38.3685 188 -37.7138 189 -37.7592 190 -37.6082
191 -37.8279 192 -36.8940 193 -37.0570 194 -37.3447 195 -37.5813
196 -39.8494 197 -36.8186
E-fermi : -0.4035 XC(G=0): -7.3471 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9915 2.00000
2 -22.6665 2.00000
3 -22.6609 2.00000
4 -22.6286 2.00000
5 -22.6169 2.00000
6 -22.5798 2.00000
7 -22.5683 2.00000
8 -22.5371 2.00000
9 -22.4696 2.00000
10 -22.4465 2.00000
11 -22.4052 2.00000
12 -22.4023 2.00000
13 -22.3533 2.00000
14 -22.2965 2.00000
15 -22.2262 2.00000
16 -22.1061 2.00000
17 -22.0909 2.00000
18 -21.9812 2.00000
19 -21.9354 2.00000
20 -21.9014 2.00000
21 -21.8863 2.00000
22 -21.8702 2.00000
23 -21.8023 2.00000
24 -21.7425 2.00000
25 -21.5048 2.00000
26 -20.2786 2.00000
27 -19.9562 2.00000
28 -19.8932 2.00000
29 -19.8758 2.00000
30 -19.7751 2.00000
31 -19.7384 2.00000
32 -19.7357 2.00000
33 -19.6955 2.00000
34 -19.6525 2.00000
35 -19.3843 2.00000
36 -18.1665 2.00000
37 -18.1058 2.00000
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47 -16.7680 2.00000
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49 -16.5952 2.00000
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51 -16.0239 2.00000
52 -15.9585 2.00000
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55 -15.6269 2.00000
56 -15.3658 2.00000
57 -15.2764 2.00000
58 -15.2544 2.00000
59 -15.0657 2.00000
60 -15.0108 2.00000
61 -14.9921 2.00000
62 -14.7856 2.00000
63 -14.7552 2.00000
64 -14.7263 2.00000
65 -14.4258 2.00000
66 -14.3409 2.00000
67 -14.2926 2.00000
68 -14.2261 2.00000
69 -14.2001 2.00000
70 -14.1797 2.00000
71 -14.0917 2.00000
72 -14.0321 2.00000
73 -13.9931 2.00000
74 -13.9733 2.00000
75 -13.9302 2.00000
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77 -13.7164 2.00000
78 -13.6499 2.00000
79 -13.4945 2.00000
80 -13.3894 2.00000
81 -13.0460 2.00000
82 -12.9245 2.00000
83 -12.8860 2.00000
84 -12.7878 2.00000
85 -12.6656 2.00000
86 -12.5691 2.00000
87 -12.5477 2.00000
88 -12.5084 2.00000
89 -12.4504 2.00000
90 -12.2893 2.00000
91 -12.1740 2.00000
92 -12.0033 2.00000
93 -11.9716 2.00000
94 -11.7481 2.00000
95 -11.7003 2.00000
96 -11.6248 2.00000
97 -11.4659 2.00000
98 -11.4526 2.00000
99 -11.3263 2.00000
100 -11.2129 2.00000
101 -11.1685 2.00000
102 -11.0740 2.00000
103 -11.0450 2.00000
104 -10.9953 2.00000
105 -10.9791 2.00000
106 -10.9001 2.00000
107 -10.8361 2.00000
108 -10.6930 2.00000
109 -10.6533 2.00000
110 -10.5736 2.00000
111 -10.5508 2.00000
112 -10.5338 2.00000
113 -10.4242 2.00000
114 -10.3802 2.00000
115 -10.3406 2.00000
116 -10.2711 2.00000
117 -10.2672 2.00000
118 -10.2053 2.00000
119 -10.1879 2.00000
120 -10.1078 2.00000
121 -10.0566 2.00000
122 -10.0064 2.00000
123 -9.9206 2.00000
124 -9.8026 2.00000
125 -9.7131 2.00000
126 -9.5763 2.00000
127 -9.4756 2.00000
128 -9.4216 2.00000
129 -9.3313 2.00000
130 -9.2210 2.00000
131 -9.1776 2.00000
132 -9.1170 2.00000
133 -9.1016 2.00000
134 -9.0451 2.00000
135 -8.9530 2.00000
136 -8.8628 2.00000
137 -8.8197 2.00000
138 -8.8029 2.00000
139 -8.7910 2.00000
140 -8.7098 2.00000
141 -8.6993 2.00000
142 -8.4682 2.00000
143 -8.4040 2.00000
144 -8.3518 2.00000
145 -8.2863 2.00000
146 -8.1418 2.00000
147 -8.1069 2.00000
148 -8.0805 2.00000
149 -8.0108 2.00000
150 -7.9025 2.00000
151 -7.8651 2.00000
152 -7.8465 2.00000
153 -7.7989 2.00000
154 -7.7836 2.00000
155 -7.7114 2.00000
156 -7.6726 2.00000
157 -7.6276 2.00000
158 -7.5758 2.00000
159 -7.5285 2.00000
160 -7.4258 2.00000
161 -7.3925 2.00000
162 -7.3449 2.00000
163 -7.2983 2.00000
164 -7.2158 2.00000
165 -7.1966 2.00000
166 -7.1597 2.00000
167 -7.1430 2.00000
168 -7.1217 2.00000
169 -7.1171 2.00000
170 -7.1009 2.00000
171 -7.0559 2.00000
172 -7.0331 2.00000
173 -7.0234 2.00000
174 -7.0039 2.00000
175 -6.9642 2.00000
176 -6.9369 2.00000
177 -6.9140 2.00000
178 -6.8908 2.00000
179 -6.8560 2.00000
180 -6.8228 2.00000
181 -6.8155 2.00000
182 -6.7983 2.00000
183 -6.7498 2.00000
184 -6.7417 2.00000
185 -6.6906 2.00000
186 -6.6863 2.00000
187 -6.6628 2.00000
188 -6.6374 2.00000
189 -6.5907 2.00000
190 -6.5720 2.00000
191 -6.5245 2.00000
192 -6.4801 2.00000
193 -6.4612 2.00000
194 -6.4405 2.00000
195 -6.3999 2.00000
196 -6.3832 2.00000
197 -6.3795 2.00000
198 -6.3575 2.00000
199 -6.3376 2.00000
200 -6.2963 2.00000
201 -6.2712 2.00000
202 -6.2259 2.00000
203 -6.1962 2.00000
204 -6.1813 2.00000
205 -6.1466 2.00000
206 -6.1287 2.00000
207 -6.1070 2.00000
208 -6.0994 2.00000
209 -6.0526 2.00000
210 -6.0252 2.00000
211 -6.0051 2.00000
212 -5.9946 2.00000
213 -5.9529 2.00000
214 -5.9442 2.00000
215 -5.9207 2.00000
216 -5.9076 2.00000
217 -5.8911 2.00000
218 -5.8697 2.00000
219 -5.8526 2.00000
220 -5.8299 2.00000
221 -5.7976 2.00000
222 -5.7698 2.00000
223 -5.7547 2.00000
224 -5.7133 2.00000
225 -5.6912 2.00000
226 -5.6825 2.00000
227 -5.6389 2.00000
228 -5.6182 2.00000
229 -5.5791 2.00000
230 -5.5524 2.00000
231 -5.5331 2.00000
232 -5.5189 2.00000
233 -5.5164 2.00000
234 -5.4617 2.00000
235 -5.4488 2.00000
236 -5.4012 2.00000
237 -5.3794 2.00000
238 -5.3572 2.00000
239 -5.3273 2.00000
240 -5.3096 2.00000
241 -5.2871 2.00000
242 -5.2573 2.00000
243 -5.2415 2.00000
244 -5.2066 2.00000
245 -5.1912 2.00000
246 -5.1791 2.00000
247 -5.1208 2.00000
248 -5.1046 2.00000
249 -5.0935 2.00000
250 -5.0812 2.00000
251 -5.0572 2.00000
252 -5.0125 2.00000
253 -4.9799 2.00000
254 -4.9637 2.00000
255 -4.9422 2.00000
256 -4.9220 2.00000
257 -4.8550 2.00000
258 -4.8434 2.00000
259 -4.8153 2.00000
260 -4.7844 2.00000
261 -4.7699 2.00000
262 -4.7405 2.00000
263 -4.6953 2.00000
264 -4.6427 2.00000
265 -4.6305 2.00000
266 -4.5626 2.00000
267 -4.4911 2.00000
268 -4.4005 2.00000
269 -4.3448 2.00000
270 -4.3170 2.00000
271 -4.2971 2.00000
272 -4.1475 2.00000
273 -4.1455 2.00000
274 -4.1123 2.00000
275 -4.0816 2.00000
276 -3.9930 2.00000
277 -3.9920 2.00000
278 -3.8680 2.00000
279 -3.8165 2.00000
280 -3.7086 2.00000
281 -3.6063 2.00000
282 -3.5637 2.00000
283 -3.4559 2.00000
284 -3.4479 2.00000
285 -3.4238 2.00000
286 -3.4109 2.00000
287 -3.2739 2.00000
288 -3.1376 2.00000
289 -3.0624 2.00000
290 -2.9870 2.00000
291 -2.9352 2.00000
292 -2.9095 2.00000
293 -2.8728 2.00000
294 -2.8698 2.00000
295 -2.8489 2.00000
296 -2.8134 2.00000
297 -2.7842 2.00000
298 -2.7552 2.00000
299 -2.7458 2.00000
300 -2.6829 2.00000
301 -2.6394 2.00000
302 -2.6319 2.00000
303 -2.6037 2.00000
304 -2.5642 2.00000
305 -2.5164 2.00000
306 -2.4957 2.00000
307 -2.4756 2.00000
308 -2.3926 2.00000
309 -2.3800 2.00000
310 -2.3768 2.00000
311 -2.3588 2.00000
312 -2.3238 2.00000
313 -2.3046 2.00000
314 -2.2929 2.00000
315 -2.2374 2.00000
316 -2.2217 2.00000
317 -2.1892 2.00000
318 -2.0759 2.00000
319 -1.9924 2.00000
320 -1.9426 2.00000
321 -1.8982 2.00000
322 -1.8686 2.00000
323 -1.8516 2.00000
324 -1.8195 2.00000
325 -1.8101 2.00000
326 -1.7946 2.00000
327 -1.7800 2.00000
328 -1.7495 2.00000
329 -1.6916 2.00000
330 -1.6488 2.00000
331 -1.6440 2.00000
332 -1.5659 2.00000
333 -1.5566 2.00000
334 -1.5101 2.00000
335 -1.5018 2.00000
336 -1.4741 2.00000
337 -1.4576 2.00000
338 -1.4134 2.00000
339 -1.3934 2.00000
340 -1.3207 2.00000
341 -1.2122 2.00000
342 -0.9028 2.00235
343 -0.7314 2.04248
344 -0.6525 2.07079
345 -0.5627 1.97803
346 -0.5397 1.90634
347 0.4854 -0.00000
348 0.5878 -0.00000
349 0.7864 -0.00000
350 0.8453 -0.00000
351 1.0199 -0.00000
352 1.1499 -0.00000
353 1.6001 -0.00000
354 1.6223 -0.00000
355 1.7679 -0.00000
356 1.7924 -0.00000
357 1.8428 -0.00000
358 1.9092 -0.00000
359 1.9228 -0.00000
360 2.1148 -0.00000
361 2.1759 -0.00000
362 2.6806 -0.00000
363 2.9218 -0.00000
364 3.0159 -0.00000
365 3.0269 -0.00000
366 3.0757 -0.00000
367 3.1690 -0.00000
368 3.1878 -0.00000
369 3.2262 -0.00000
370 3.3026 -0.00000
371 3.3154 -0.00000
372 3.3559 -0.00000
373 3.3824 -0.00000
374 3.4759 -0.00000
375 3.5427 -0.00000
376 3.5480 -0.00000
377 3.5865 -0.00000
378 3.6092 -0.00000
379 3.6867 -0.00000
380 3.7756 -0.00000
381 3.8123 -0.00000
382 3.9903 -0.00000
383 4.0691 -0.00000
384 4.1711 -0.00000
385 4.3967 -0.00000
386 4.5625 -0.00000
387 4.6074 -0.00000
388 4.6304 -0.00000
389 4.6561 -0.00000
390 4.6703 -0.00000
391 4.7245 -0.00000
392 4.7582 -0.00000
393 4.8007 -0.00000
394 4.8242 -0.00000
395 4.8659 -0.00000
396 4.9369 0.00000
397 4.9568 0.00000
398 4.9845 0.00000
399 5.0057 0.00000
400 5.0295 0.00000
401 5.0415 0.00000
402 5.0908 0.00000
403 5.1015 0.00000
404 5.1334 0.00000
405 5.2179 0.00000
406 5.2469 0.00000
407 5.3685 0.00000
408 5.4090 0.00000
409 5.4658 0.00000
410 5.5339 0.00000
411 5.6005 0.00000
412 5.6657 0.00000
413 5.7041 0.00000
414 5.8003 0.00000
415 5.8717 0.00000
416 5.9432 0.00000
417 5.9849 0.00000
418 6.0758 0.00000
419 6.1433 0.00000
420 6.1740 0.00000
421 6.2119 0.00000
422 6.2756 0.00000
423 6.3209 0.00000
424 6.3516 0.00000
425 6.3602 0.00000
426 6.4304 0.00000
427 6.5078 0.00000
428 6.5637 0.00000
429 6.5874 0.00000
430 6.6724 0.00000
431 6.6935 0.00000
432 6.7137 0.00000
433 6.7257 0.00000
434 6.7784 0.00000
435 6.7936 0.00000
436 6.8465 0.00000
437 6.8765 0.00000
438 6.9146 0.00000
439 6.9364 0.00000
440 6.9956 0.00000
441 7.0009 0.00000
442 7.0257 0.00000
443 7.0763 0.00000
444 7.1307 0.00000
445 7.1442 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
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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 -3788.92981 178.65914 -2971.66875 -173.31236 2247.76531 1135.53736
Hartree 6036.73725 9716.00718 6524.25088 -301.70359 1146.70415 219.62527
E(xc) -2772.58925 -2774.18917 -2772.10819 1.00951 5.76437 4.90923
Local -10881.01782-18614.26470-12240.65304 502.12055 -3323.94219 -1275.10746
n-local -1259.87332 -1258.73886 -1257.85436 -8.26894 0.15908 -5.23731
augment 137.10574 139.37640 140.81022 -0.36062 2.29652 0.23386
Kinetic 11612.61499 11700.77038 11662.05963 -17.03754 -80.18501 -75.40179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1378313 -16.5652462 -19.3492416 2.4470107 -1.4377688 4.5591582
in kB -13.1335743 -10.8035909 -12.6192686 1.5959015 -0.9376900 2.9734107
external PRESSURE = -12.1854779 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.994E+01 0.392E+01 0.594E+02 0.529E-12 -.654E-12 0.423E-12 -.998E+01 -.395E+01 -.595E+02 0.202E-01 0.403E-02 0.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61829 6.01338 11.87748 -0.004395 0.004774 -0.004359
0.30837 6.71909 12.47752 0.004955 -0.014669 0.009494
0.39155 7.99241 11.89610 0.003628 0.002791 0.004144
12.78127 8.10248 10.86543 0.002556 -0.009635 0.018652
1.31149 8.93994 12.33014 0.005263 -0.005576 0.001605
2.12196 8.53041 13.38297 -0.000679 0.012469 -0.002753
2.04888 7.24985 0.47896 -0.004111 -0.009289 -0.002087
1.14742 6.29167 0.03067 0.002085 0.005473 0.009824
2.89387 7.22697 1.70081 -0.003018 0.000483 -0.009876
3.01221 9.36628 0.75308 -0.005498 -0.012531 -0.004568
3.65686 9.13112 3.12230 -0.006872 -0.009429 -0.015846
4.59477 10.15319 3.25551 -0.007345 -0.004528 0.005712
4.68528 10.87126 4.44948 0.029032 0.025320 -0.009256
3.83256 10.54618 5.50176 -0.002906 0.014910 0.027689
2.90042 9.50914 5.37589 -0.022667 -0.014629 0.018706
2.81190 8.80157 4.19148 0.004307 0.005900 -0.011941
4.47693 12.35211 7.01955 0.003767 0.007290 0.005243
5.86485 12.45420 7.05965 -0.005156 0.000032 0.007459
6.44300 0.04356 7.64034 -0.013851 0.004375 -0.006330
5.62858 1.04983 8.16276 0.018764 0.005702 0.004298
4.23642 0.95487 8.07964 0.018183 0.013002 -0.001506
3.66657 13.37313 7.50266 -0.007178 -0.002836 0.004011
7.17889 2.07921 9.86087 0.000451 0.005031 0.011102
7.29996 3.45233 10.42439 -0.007222 -0.012731 -0.007375
6.34505 4.26485 9.80521 0.006565 -0.001908 -0.000544
5.65835 3.46310 8.77006 -0.002401 0.006552 -0.003673
6.14692 5.59968 10.14420 -0.004758 -0.005198 -0.005934
7.02055 6.08613 11.10833 0.006093 0.012439 0.003742
7.99532 5.28161 11.70396 -0.007569 -0.008004 -0.006147
8.15985 3.93344 11.40565 0.010687 0.012567 0.009165
8.85015 6.14028 12.55185 0.000981 -0.006789 0.000320
7.21807 7.48297 11.57900 0.002602 -0.010343 -0.012406
9.27141 8.59998 12.53521 -0.014943 0.011480 -0.005918
10.26560 8.54749 0.04777 -0.002398 -0.012658 -0.005050
11.25187 9.52383 0.08395 0.006030 -0.003257 0.010132
11.22581 10.57663 12.64375 0.003852 -0.010538 0.004210
10.19808 10.67457 11.70679 0.000520 0.015300 -0.015158
9.22202 9.68583 11.64583 0.010176 -0.011347 -0.009591
12.57688 12.02421 0.42325 0.004590 -0.003661 -0.000791
0.44599 12.15344 0.79864 -0.005121 0.001284 -0.001425
0.76585 12.55492 2.10125 -0.010920 0.004787 -0.002175
13.20603 12.86109 2.99162 0.009618 -0.010769 0.005506
11.87192 12.83817 2.56206 0.007858 0.006834 -0.003983
11.55209 12.40645 1.29120 0.000013 -0.003382 -0.009732
12.55387 12.38187 5.28669 -0.003226 0.007628 -0.004972
12.60728 13.09892 6.56609 -0.006532 -0.006446 0.007323
0.18974 0.48160 6.49883 -0.003936 0.000587 -0.004118
0.67414 0.52975 5.07468 -0.000175 0.000608 0.006938
0.60699 1.17597 7.63138 0.010754 0.009483 -0.005169
13.30812 0.97326 8.78037 -0.004942 -0.011947 0.015644
12.14656 0.20597 8.75965 -0.005078 -0.009892 -0.016983
11.78363 12.95797 7.67167 0.012180 0.016023 0.011010
11.45579 0.30826 10.05798 0.006818 0.007824 -0.010326
0.04196 1.49938 10.19377 0.000651 0.007105 -0.009833
11.91981 1.48174 12.21284 0.004286 0.010133 -0.004409
10.56943 1.49589 12.60927 -0.002133 -0.005413 -0.009308
10.20172 1.94466 0.40601 -0.006285 0.000796 -0.001716
11.17163 2.41157 1.29468 -0.012339 0.004831 -0.004423
12.51780 2.37451 0.92272 -0.001321 0.001963 0.003701
12.89347 1.90204 13.13856 -0.006930 -0.002554 -0.000471
9.77481 3.41051 3.05519 -0.001225 -0.002912 -0.000979
8.82552 4.05892 2.25779 0.002940 -0.004068 0.001971
7.76210 4.74257 2.85436 -0.004393 0.009991 0.001720
7.63630 4.78371 4.24149 -0.012158 -0.003820 0.003951
8.58049 4.11747 5.03600 -0.005786 0.013586 -0.005854
9.63809 3.43166 4.45165 -0.003301 0.000778 0.002667
5.40265 5.41255 5.41199 0.004765 0.007409 0.007976
5.12690 6.55540 6.35803 -0.004837 0.000605 0.003067
6.23640 7.40934 6.34570 -0.010639 0.013663 0.018471
7.18253 6.91584 5.32141 -0.003934 -0.000701 -0.001906
6.37971 8.49443 7.20798 0.013550 0.001506 -0.004212
5.30928 8.70649 8.06557 -0.012557 0.001706 -0.001707
4.15577 7.92046 8.02940 0.005272 -0.009114 -0.012724
4.03337 6.81142 7.18726 -0.012617 0.011660 0.003671
3.15225 8.54983 8.93647 -0.021395 -0.018322 -0.001705
5.10885 9.81219 9.03372 -0.002320 -0.018839 -0.019676
3.04714 10.84578 10.00335 0.004369 0.007051 0.005944
1.68315 11.00405 9.73389 -0.002522 -0.003356 -0.002363
1.01808 12.17697 10.08394 0.002078 -0.014647 -0.004152
1.72384 13.25702 10.62257 -0.010288 -0.018214 -0.011306
3.05373 13.05556 11.00751 0.003287 0.014736 0.006168
3.70800 11.85617 10.72461 -0.007338 0.005920 0.005628
1.49980 3.64319 10.03260 -0.020494 0.001486 -0.019839
0.09573 3.07540 10.19296 0.000880 -0.014251 0.023914
12.56775 3.60885 9.20994 0.013708 0.002886 0.000202
12.96231 4.32959 8.13404 0.014303 -0.003215 0.002098
0.90084 4.54916 7.85071 -0.008970 0.005361 -0.007473
1.86033 4.19338 8.73506 -0.006414 -0.000709 -0.021384
11.07991 5.90705 7.93542 -0.010096 0.004404 0.004171
10.87255 7.03659 7.02254 0.002504 -0.008778 -0.007259
11.51406 6.75206 5.80808 0.005751 -0.012989 0.001688
12.29717 5.50331 5.98972 -0.004024 0.007106 0.002290
11.38856 7.57954 4.69460 -0.003019 -0.002392 0.000534
10.63181 8.72654 4.91171 -0.008460 0.016088 -0.007339
10.10957 9.05733 6.16407 0.002810 0.001815 -0.008026
10.18884 8.21936 7.26429 0.000221 -0.006132 0.017782
9.33227 10.30592 6.04034 -0.017545 0.010186 0.017798
10.09984 9.71279 3.93380 0.003039 -0.005655 0.008239
8.61760 11.74352 4.15814 0.014276 0.000164 0.008789
7.82436 11.63559 3.01201 -0.015597 -0.000297 -0.012843
7.03798 12.71146 2.59722 0.010938 0.007257 0.013739
7.04836 0.36217 3.34186 0.008473 -0.020864 -0.003350
7.88642 0.48285 4.45584 0.003867 0.004698 0.004325
8.67089 12.95521 4.85979 -0.009018 0.013375 -0.003896
5.60000 1.72663 1.94965 0.001117 -0.002202 0.016932
4.41742 2.46209 2.06589 -0.015680 0.012797 0.014340
3.76676 2.87734 0.90675 0.012243 -0.001494 0.009658
4.27827 2.55341 13.11703 -0.014755 -0.001096 -0.005622
5.45616 1.81182 13.02515 -0.009368 0.005646 0.007930
6.13665 1.40472 0.70160 0.022457 -0.012465 -0.024316
12.07414 6.90329 10.96126 -0.001244 -0.010437 -0.000389
3.39086 8.54699 1.85244 0.010767 0.014566 0.014049
6.18564 2.16137 8.85001 0.013551 0.020139 0.019565
8.41619 7.47708 12.33786 -0.007352 0.005655 0.001718
13.38621 13.07738 4.38986 0.003612 0.002605 0.010770
12.27767 1.06252 10.89654 0.004716 -0.003303 -0.006007
6.71477 5.66311 4.90322 -0.008796 0.003909 0.004059
3.75105 9.72043 9.46952 0.011832 -0.006857 -0.010215
12.04378 5.07003 7.33688 0.009732 -0.008737 -0.013958
9.30833 10.62209 4.67772 -0.002599 -0.010357 0.025332
3.79766 11.17706 6.72123 0.006290 -0.015065 -0.032575
12.20077 4.88843 12.12153 0.002173 -0.005213 0.002260
12.53144 9.00765 10.08232 0.001312 0.007746 -0.013635
3.09228 6.30070 2.47208 -0.001071 0.006738 0.007577
3.31891 10.53887 0.60734 0.002210 0.006245 -0.000471
12.25248 11.52296 12.63993 0.014841 0.017859 0.006353
7.76001 1.06554 10.20808 0.000063 -0.009276 0.004599
4.80709 3.83785 7.97494 0.007774 -0.000452 0.000666
9.76710 5.78204 13.27369 -0.003697 0.004925 -0.001000
6.51122 8.45336 11.35126 0.003956 0.009419 0.004627
10.92093 2.79314 2.60537 0.008188 -0.001923 -0.002133
11.94347 11.34890 5.04645 -0.000819 -0.007059 0.001674
1.50664 1.26245 4.57258 0.002000 -0.000768 -0.004878
10.35288 13.37211 10.31557 -0.010608 -0.001721 -0.004097
2.27262 3.70142 10.99498 0.026760 -0.006854 0.022590
1.22803 1.01030 10.82771 -0.004253 0.005743 0.003077
4.70212 4.46515 5.12393 -0.018102 -0.024025 -0.013715
8.18049 7.47162 4.88374 0.009419 0.008087 0.000402
2.01366 8.14886 9.15031 0.015016 0.009153 -0.001900
5.91995 10.65542 9.36759 0.005790 0.014706 0.008888
6.23024 1.44060 3.14823 -0.000298 0.006268 -0.009703
10.52855 5.69855 9.01515 0.006871 0.001604 -0.009789
13.04152 4.93893 5.20746 -0.007381 -0.004693 0.008100
8.77491 10.92221 6.94589 0.014360 -0.009863 -0.021933
10.24416 9.73409 2.72647 0.001340 -0.002021 -0.012689
1.35183 9.94544 11.91664 0.004138 0.000138 0.002844
1.05488 5.30625 0.48796 -0.002141 -0.001101 0.003828
5.22955 10.41638 2.41200 -0.001039 0.001168 0.004988
5.39886 11.68880 4.53829 -0.007521 -0.006281 0.005742
2.22508 9.29838 6.20546 -0.006992 0.000641 0.001980
2.06805 8.01257 4.08289 -0.000460 0.003578 -0.001956
6.50945 11.64898 6.71646 0.016602 -0.016144 -0.004186
7.52595 0.09920 7.73618 0.005134 0.007495 0.003538
3.60982 1.73419 8.50691 0.001355 0.004708 -0.002292
2.58953 13.23047 7.48961 -0.016714 -0.005431 0.000309
5.39047 6.21774 9.66289 0.005491 0.007068 0.002792
8.93614 3.32653 11.87218 -0.008966 -0.001532 0.002331
10.28494 7.73704 0.76870 0.002799 0.013235 0.000936
12.02149 9.48046 0.85270 0.006762 0.011353 0.007292
10.15813 11.52286 11.02643 0.003073 0.001151 -0.009041
8.42635 9.77120 10.90666 0.005119 -0.007567 -0.000118
1.24191 11.88876 0.10291 0.008623 -0.001307 -0.001358
1.80827 12.58608 2.41944 0.002429 0.000016 0.006298
11.07553 13.13483 3.24403 -0.002020 -0.000326 -0.001223
10.51248 12.33800 0.97454 -0.003572 0.001127 -0.006311
1.47060 1.83919 7.59960 -0.004224 -0.007168 0.000197
10.92413 12.28632 7.70486 -0.007882 -0.001990 -0.001215
9.80424 1.12113 11.93166 -0.004757 0.006453 0.004652
9.15262 1.90747 0.69791 -0.003585 0.002769 0.005083
13.27537 2.69409 1.64015 0.001169 -0.001291 0.000358
0.48182 1.86251 12.88703 -0.004817 -0.001411 -0.005173
8.95242 4.09748 1.17970 -0.000128 -0.001302 -0.021418
7.04502 5.28053 2.23234 -0.000102 -0.002102 0.000385
8.49399 4.16322 6.12399 -0.000322 -0.001418 0.001578
10.38812 2.92670 5.06179 0.008711 -0.008411 0.001615
7.25387 9.14578 7.21423 -0.013322 -0.003059 0.002515
3.13811 6.19313 7.17269 0.006274 0.001325 -0.002683
1.10558 10.20368 9.27762 -0.001239 0.005655 0.007007
13.42003 12.20152 9.92200 -0.013836 0.006094 0.000357
3.58621 0.31950 11.52001 -0.000102 -0.006839 -0.000625
4.74806 11.73860 11.01634 -0.001874 -0.014170 -0.006200
13.24070 3.37883 11.20410 0.006767 0.001014 -0.008324
11.51179 3.44412 9.41833 -0.014100 0.000781 0.004298
1.17106 5.03341 6.91149 -0.002417 -0.010714 0.008829
2.91279 4.40422 8.55041 0.007656 -0.003466 -0.003795
11.81911 7.33033 3.72420 0.000890 -0.002983 0.000079
9.73892 8.46279 8.22724 -0.001366 0.002774 -0.001333
7.79552 10.69637 2.45971 0.004612 0.005244 0.006731
6.38355 12.59818 1.73460 -0.003824 0.001644 -0.007685
7.87639 1.42131 5.00698 0.010308 -0.006762 0.004048
9.29867 13.04854 5.74336 0.009315 -0.010703 0.007327
4.04025 2.71241 3.05913 0.010721 0.002114 -0.014608
2.85220 3.46642 0.99332 0.003296 0.001351 0.000125
5.86333 1.53168 12.05327 -0.003465 -0.001783 0.003963
7.06959 0.84809 0.61525 -0.017593 0.009790 0.002271
11.29049 6.64780 10.35154 0.003300 -0.005344 0.002048
3.75315 2.88153 12.22179 -0.001981 -0.005984 0.002771
-----------------------------------------------------------------------------------
total drift: -0.025877 -0.026100 0.026547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6402521829 eV
energy without entropy= -1428.6889136528 energy(sigma->0) = -1428.65647267
d Force = 0.6730607E-04[-0.743E-05, 0.142E-03] d Energy = 0.6616185E-04 0.114E-05
d Force =-0.7689616E+00[-0.769E+00,-0.769E+00] d Ewald =-0.7689610E+00-0.599E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2201142E-03 (-0.1396627E-01)
number of electron 692.0000097 magnetization
augmentation part 29.5076581 magnetization
free energy = -0.142864047916E+04 energy without entropy= -0.142868912777E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2303788E-03 (-0.2929238E-03)
number of electron 692.0000097 magnetization
augmentation part 29.5078049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9750
0.9750
free energy = -0.142864070954E+04 energy without entropy= -0.142868944569E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1654887E-04 (-0.8311838E-05)
number of electron 692.0000097 magnetization
augmentation part 29.5077854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
0.9714 2.0023
free energy = -0.142864069299E+04 energy without entropy= -0.142868942807E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.2634479E-06 (-0.3889987E-05)
number of electron 692.0000097 magnetization
augmentation part 29.5077854 magnetization
free energy = -0.142864069273E+04 energy without entropy= -0.142868946781E+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 -55.2434 3 -55.2616 4 -57.1734 5 -55.1088
6 -55.3125 7 -55.3282 8 -55.2112 9 -57.2524 10 -57.2721
11 -55.3637 12 -54.4486 13 -54.3280 14 -55.8766 15 -54.3783
16 -54.4983 17 -55.6851 18 -54.2624 19 -54.3658 20 -55.4119
21 -54.4189 22 -54.2555 23 -57.4331 24 -55.5406 25 -55.5357
26 -57.4731 27 -55.4386 28 -55.5449 29 -55.5130 30 -55.3620
31 -57.4130 32 -57.4556 33 -55.3301 34 -54.1350 35 -54.0850
36 -55.4441 37 -53.8921 38 -54.1541 39 -55.5881 40 -54.1539
41 -54.3232 42 -55.2709 43 -54.2840 44 -54.1432 45 -57.3196
46 -55.3478 47 -55.4281 48 -57.3133 49 -55.2963 50 -55.4973
51 -55.2718 52 -55.2178 53 -56.9586 54 -57.5086 55 -55.3866
56 -54.2162 57 -54.3054 58 -55.7162 59 -54.1918 60 -54.2900
61 -55.9934 62 -54.4000 63 -54.5734 64 -55.4175 65 -54.6772
66 -54.5195 67 -57.2317 68 -55.4055 69 -55.4027 70 -57.2925
71 -55.2433 72 -55.3465 73 -55.3964 74 -55.3264 75 -57.3352
76 -57.1821 77 -55.3256 78 -54.1885 79 -54.2392 80 -55.7647
81 -54.1500 82 -54.2021 83 -56.4642 84 -55.0517 85 -55.0469
86 -56.0599 87 -55.1936 88 -54.6315 89 -57.8846 90 -55.6125
91 -55.6170 92 -57.7289 93 -55.4241 94 -55.4523 95 -55.4345
96 -55.4137 97 -57.3585 98 -57.3047 99 -55.4602 100 -54.5575
101 -54.4440 102 -55.8767 103 -54.3257 104 -54.5344 105 -55.4738
106 -53.8037 107 -53.8658 108 -53.6658 109 -53.9931 110 -54.0618
111 -70.2750 112 -70.6302 113 -70.9174 114 -70.8830 115 -70.6998
116 -70.5774 117 -70.6075 118 -70.7044 119 -71.1993 120 -70.8063
121 -77.2676 122 -75.8452 123 -75.8186 124 -75.9528 125 -76.0080
126 -76.8722 127 -76.1043 128 -76.1956 129 -76.1530 130 -76.1598
131 -77.3092 132 -76.0964 133 -75.9492 134 -75.5385 135 -75.7630
136 -77.1958 137 -75.8607 138 -76.0247 139 -76.0183 140 -75.8888
141 -77.1441 142 -76.7035 143 -76.4531 144 -76.0733 145 -75.9939
146 -37.9674 147 -38.1187 148 -37.6324 149 -37.6388 150 -37.7621
151 -37.7773 152 -37.4794 153 -37.5201 154 -37.7577 155 -37.6594
156 -38.4094 157 -38.2186 158 -37.2945 159 -37.4189 160 -36.9677
161 -37.2909 162 -37.3459 163 -37.4334 164 -37.5862 165 -37.4535
166 -38.2985 167 -38.1334 168 -37.2489 169 -37.7267 170 -37.4181
171 -37.4447 172 -37.6374 173 -37.7318 174 -38.0371 175 -37.8723
176 -38.1748 177 -38.2713 178 -37.2818 179 -37.6905 180 -37.3823
181 -37.2121 182 -37.8870 183 -38.1253 184 -38.1943 185 -37.7495
186 -38.3360 187 -38.3662 188 -37.7156 189 -37.7568 190 -37.6097
191 -37.8232 192 -36.8960 193 -37.0576 194 -37.3448 195 -37.5833
196 -39.8515 197 -36.8182
E-fermi : -0.4037 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9928 2.00000
2 -22.6656 2.00000
3 -22.6624 2.00000
4 -22.6293 2.00000
5 -22.6171 2.00000
6 -22.5798 2.00000
7 -22.5673 2.00000
8 -22.5385 2.00000
9 -22.4699 2.00000
10 -22.4469 2.00000
11 -22.4042 2.00000
12 -22.4016 2.00000
13 -22.3530 2.00000
14 -22.2950 2.00000
15 -22.2262 2.00000
16 -22.1056 2.00000
17 -22.0911 2.00000
18 -21.9833 2.00000
19 -21.9353 2.00000
20 -21.8999 2.00000
21 -21.8852 2.00000
22 -21.8676 2.00000
23 -21.7990 2.00000
24 -21.7418 2.00000
25 -21.4977 2.00000
26 -20.2780 2.00000
27 -19.9571 2.00000
28 -19.8926 2.00000
29 -19.8769 2.00000
30 -19.7759 2.00000
31 -19.7380 2.00000
32 -19.7362 2.00000
33 -19.6958 2.00000
34 -19.6508 2.00000
35 -19.3849 2.00000
36 -18.1662 2.00000
37 -18.1055 2.00000
38 -17.9776 2.00000
39 -17.9313 2.00000
40 -17.7562 2.00000
41 -17.2848 2.00000
42 -17.1354 2.00000
43 -17.1197 2.00000
44 -16.9795 2.00000
45 -16.9090 2.00000
46 -16.8506 2.00000
47 -16.7672 2.00000
48 -16.6917 2.00000
49 -16.5950 2.00000
50 -16.4092 2.00000
51 -16.0246 2.00000
52 -15.9586 2.00000
53 -15.8630 2.00000
54 -15.7571 2.00000
55 -15.6270 2.00000
56 -15.3673 2.00000
57 -15.2752 2.00000
58 -15.2536 2.00000
59 -15.0657 2.00000
60 -15.0117 2.00000
61 -14.9927 2.00000
62 -14.7857 2.00000
63 -14.7549 2.00000
64 -14.7263 2.00000
65 -14.4255 2.00000
66 -14.3408 2.00000
67 -14.2919 2.00000
68 -14.2255 2.00000
69 -14.1997 2.00000
70 -14.1794 2.00000
71 -14.0912 2.00000
72 -14.0318 2.00000
73 -13.9927 2.00000
74 -13.9726 2.00000
75 -13.9299 2.00000
76 -13.8720 2.00000
77 -13.7164 2.00000
78 -13.6509 2.00000
79 -13.4946 2.00000
80 -13.3893 2.00000
81 -13.0461 2.00000
82 -12.9248 2.00000
83 -12.8866 2.00000
84 -12.7887 2.00000
85 -12.6655 2.00000
86 -12.5693 2.00000
87 -12.5473 2.00000
88 -12.5086 2.00000
89 -12.4506 2.00000
90 -12.2895 2.00000
91 -12.1744 2.00000
92 -12.0037 2.00000
93 -11.9719 2.00000
94 -11.7480 2.00000
95 -11.6997 2.00000
96 -11.6247 2.00000
97 -11.4661 2.00000
98 -11.4531 2.00000
99 -11.3256 2.00000
100 -11.2127 2.00000
101 -11.1688 2.00000
102 -11.0737 2.00000
103 -11.0451 2.00000
104 -10.9951 2.00000
105 -10.9793 2.00000
106 -10.9002 2.00000
107 -10.8355 2.00000
108 -10.6925 2.00000
109 -10.6533 2.00000
110 -10.5735 2.00000
111 -10.5510 2.00000
112 -10.5337 2.00000
113 -10.4240 2.00000
114 -10.3804 2.00000
115 -10.3406 2.00000
116 -10.2709 2.00000
117 -10.2672 2.00000
118 -10.2054 2.00000
119 -10.1882 2.00000
120 -10.1084 2.00000
121 -10.0565 2.00000
122 -10.0065 2.00000
123 -9.9205 2.00000
124 -9.8029 2.00000
125 -9.7130 2.00000
126 -9.5764 2.00000
127 -9.4756 2.00000
128 -9.4211 2.00000
129 -9.3311 2.00000
130 -9.2208 2.00000
131 -9.1772 2.00000
132 -9.1170 2.00000
133 -9.1014 2.00000
134 -9.0450 2.00000
135 -8.9530 2.00000
136 -8.8627 2.00000
137 -8.8197 2.00000
138 -8.8022 2.00000
139 -8.7905 2.00000
140 -8.7097 2.00000
141 -8.6996 2.00000
142 -8.4680 2.00000
143 -8.4035 2.00000
144 -8.3523 2.00000
145 -8.2863 2.00000
146 -8.1424 2.00000
147 -8.1074 2.00000
148 -8.0810 2.00000
149 -8.0114 2.00000
150 -7.9024 2.00000
151 -7.8650 2.00000
152 -7.8468 2.00000
153 -7.7986 2.00000
154 -7.7837 2.00000
155 -7.7114 2.00000
156 -7.6726 2.00000
157 -7.6275 2.00000
158 -7.5757 2.00000
159 -7.5290 2.00000
160 -7.4254 2.00000
161 -7.3926 2.00000
162 -7.3454 2.00000
163 -7.2984 2.00000
164 -7.2160 2.00000
165 -7.1962 2.00000
166 -7.1593 2.00000
167 -7.1429 2.00000
168 -7.1218 2.00000
169 -7.1164 2.00000
170 -7.0995 2.00000
171 -7.0560 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 -3789.85338 178.64846 -2970.37294 -172.92180 2247.20951 1136.34799
Hartree 6036.56426 9716.08869 6524.69876 -301.47808 1146.34829 220.25955
E(xc) -2772.58309 -2774.18182 -2772.09461 1.01023 5.76310 4.91046
Local -10880.05934-18614.36381-12242.30031 501.50808 -3323.05496 -1276.55084
n-local -1259.83891 -1258.71726 -1257.85029 -8.25967 0.16233 -5.22992
augment 137.10380 139.37434 140.80633 -0.35991 2.29720 0.23306
Kinetic 11612.58290 11700.77730 11661.90057 -17.09663 -80.15207 -75.44202
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2693789 -16.5597243 -19.3980958 2.4022264 -1.4265908 4.5282761
in kB -13.2193675 -10.7999896 -12.6511305 1.5666940 -0.9303999 2.9532699
external PRESSURE = -12.2234959 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.554E+02 0.321E+02 0.177E+02 -.603E+02 -.354E+02 -.178E+02 0.485E+01 0.338E+01 0.860E-01 -.534E-04 0.197E-03 0.117E-04
0.416E+02 0.311E+02 0.383E+02 -.449E+02 -.356E+02 -.408E+02 0.323E+01 0.444E+01 0.242E+01 -.139E-03 -.150E-03 0.180E-04
0.478E+02 0.298E+02 0.110E+02 -.537E+02 -.298E+02 -.119E+02 0.589E+01 0.279E-01 0.843E+00 -.231E-03 -.212E-03 0.173E-03
-.457E+02 -.332E+02 -.480E+02 0.486E+02 0.374E+02 0.507E+02 -.283E+01 -.427E+01 -.277E+01 0.625E-04 0.275E-03 0.144E-03
-.680E+02 -.665E+01 -.527E+02 0.737E+02 0.598E+01 0.542E+02 -.576E+01 0.656E+00 -.155E+01 0.239E-03 0.196E-03 0.296E-03
0.595E+01 -.263E+02 -.579E+02 -.762E+01 0.280E+02 0.630E+02 0.167E+01 -.167E+01 -.517E+01 -.353E-03 0.126E-03 0.954E-04
0.732E+02 0.115E+02 -.303E+00 -.789E+02 -.123E+02 0.146E+01 0.573E+01 0.796E+00 -.115E+01 -.381E-03 0.102E-06 0.164E-03
-.339E+02 -.271E+02 0.652E+02 0.354E+02 0.297E+02 -.703E+02 -.151E+01 -.252E+01 0.514E+01 0.165E-03 -.123E-03 0.390E-04
-.411E+02 -.187E+02 0.145E+02 0.468E+02 0.198E+02 -.156E+02 -.577E+01 -.108E+01 0.102E+01 -.701E-03 -.156E-03 0.353E-04
-.405E+02 0.217E+02 0.637E+02 0.428E+02 -.231E+02 -.690E+02 -.231E+01 0.135E+01 0.525E+01 0.605E-04 0.124E-03 -.231E-03
0.241E+02 -.179E+02 -.567E+02 -.265E+02 0.193E+02 0.619E+02 0.240E+01 -.137E+01 -.522E+01 0.212E-03 0.246E-04 0.200E-03
0.230E+02 0.500E+02 0.552E+02 -.231E+02 -.550E+02 -.582E+02 0.941E-01 0.504E+01 0.299E+01 0.139E-03 -.180E-03 -.322E-03
0.381E+02 0.214E+02 0.617E+02 -.417E+02 -.220E+02 -.663E+02 0.352E+01 0.622E+00 0.464E+01 -.258E-04 -.217E-03 -.460E-03
-.606E+00 -.468E+02 -.371E+02 0.527E+00 0.518E+02 0.400E+02 0.877E-01 -.507E+01 -.293E+01 0.902E-04 0.130E-03 0.102E-03
-.273E+02 -.339E+02 -.468E+02 0.307E+02 0.344E+02 0.516E+02 -.332E+01 -.490E+00 -.478E+01 0.196E-03 0.614E-04 0.129E-03
0.377E+02 -.162E+02 -.445E+02 -.397E+02 0.176E+02 0.499E+02 0.203E+01 -.137E+01 -.536E+01 -.378E-03 0.402E-03 0.346E-04
0.442E+02 -.301E+02 -.178E+02 -.490E+02 0.333E+02 0.183E+02 0.480E+01 -.312E+01 -.483E+00 -.221E-03 0.184E-03 -.310E-04
-.137E+02 0.260E+02 0.249E+02 0.158E+02 -.275E+02 -.300E+02 -.215E+01 0.152E+01 0.509E+01 0.425E-03 -.356E-04 -.201E-03
-.394E+02 0.363E+02 0.211E+02 0.444E+02 -.393E+02 -.217E+02 -.492E+01 0.295E+01 0.520E+00 0.346E-03 -.155E-06 -.350E-03
0.554E+02 0.310E+01 0.312E+02 -.610E+02 -.497E+01 -.355E+02 0.558E+01 0.186E+01 0.431E+01 -.164E-03 -.106E-03 0.110E-03
0.103E+02 -.188E+02 0.170E+02 -.132E+02 0.206E+02 -.218E+02 0.293E+01 -.184E+01 0.483E+01 -.400E-03 0.201E-03 -.513E-03
-----------------------------------------------------------------------------------------------
0.988E+01 0.402E+01 0.596E+02 0.922E-12 0.128E-11 -.114E-11 -.987E+01 -.403E+01 -.595E+02 -.279E-01 -.212E-01 -.343E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61844 6.01301 11.87781 0.006250 0.003633 0.002521
0.30866 6.71878 12.47803 0.002834 -0.008037 0.005818
0.39192 7.99214 11.89651 -0.004647 -0.002637 -0.001223
12.78149 8.10190 10.86567 0.001045 0.001649 0.010059
1.31178 8.93982 12.33038 0.003293 -0.009057 0.000437
2.12218 8.53056 13.38321 -0.000260 0.001299 0.002106
2.04909 7.24992 0.47955 -0.004352 -0.001193 -0.006528
1.14773 6.29175 0.03137 -0.002885 0.001796 0.005511
2.89378 7.22730 1.70145 0.001426 0.004138 -0.007865
3.01225 9.36637 0.75320 0.000823 0.003360 -0.002247
3.65678 9.13161 3.12241 -0.002400 -0.004045 -0.008086
4.59486 10.15363 3.25566 -0.005550 -0.004859 0.004788
4.68559 10.87165 4.44975 0.017736 0.013376 -0.011452
3.83269 10.54653 5.50209 -0.003203 0.008837 0.014660
2.90022 9.50962 5.37605 -0.016098 -0.011301 0.014708
2.81168 8.80216 4.19153 0.005240 0.007020 -0.008661
4.47715 12.35228 7.01974 0.003135 0.006837 0.003468
5.86507 12.45442 7.05984 0.000571 -0.004651 0.006353
6.44331 0.04378 7.64048 -0.014487 0.003818 -0.005088
5.62901 1.05002 8.16301 0.010637 0.008843 0.004267
4.23672 0.95527 8.07974 0.020753 0.004712 -0.004965
3.66682 13.37342 7.50267 -0.006417 -0.001003 0.006152
7.17888 2.07926 9.86141 0.006927 -0.003928 0.015088
7.29985 3.45219 10.42465 0.002931 -0.001127 0.005599
6.34536 4.26487 9.80533 0.002297 0.000458 -0.003090
5.65875 3.46323 8.77011 0.005067 0.006300 0.002972
6.14735 5.59976 10.14395 -0.003601 0.004440 0.000074
7.02090 6.08645 11.10830 -0.003541 0.003834 -0.007031
7.99534 5.28180 11.70409 -0.005352 -0.006552 -0.004180
8.15973 3.93371 11.40608 0.009927 -0.000869 0.003833
8.85032 6.14041 12.55173 -0.006998 0.003912 -0.003715
7.21844 7.48323 11.57835 0.001791 -0.002450 -0.008925
9.27192 8.60021 12.53473 -0.020415 0.000226 -0.001985
10.26567 8.54755 0.04773 0.001754 -0.001209 -0.008278
11.25192 9.52403 0.08400 0.008460 -0.002585 0.008248
11.22631 10.57658 12.64335 0.000939 -0.005905 0.003031
10.19869 10.67446 11.70604 0.003478 0.011024 -0.008227
9.22267 9.68556 11.64510 0.013640 -0.000067 -0.009700
12.57700 12.02426 0.42308 0.004060 -0.003552 -0.000766
0.44598 12.15331 0.79859 -0.001209 0.003975 0.003185
0.76578 12.55471 2.10126 -0.002184 0.004884 0.000504
13.20606 12.86093 2.99168 0.002065 -0.010205 -0.000452
11.87183 12.83811 2.56189 0.007955 0.007334 -0.002326
11.55210 12.40642 1.29087 0.001884 -0.000003 -0.000215
12.55369 12.38188 5.28645 -0.007827 -0.000418 0.000878
12.60716 13.09882 6.56592 -0.005524 -0.002876 0.010049
0.18966 0.48146 6.49873 -0.002224 0.001450 -0.003536
0.67415 0.52954 5.07461 -0.001220 0.001885 0.009036
0.60701 1.17599 7.63122 -0.000323 0.000734 -0.001587
13.30797 0.97316 8.78024 -0.000598 -0.007840 0.011040
12.14626 0.20598 8.75946 0.002892 -0.002003 -0.011186
11.78353 12.95825 7.67161 0.002495 0.003104 0.001089
11.45554 0.30851 10.05770 -0.010903 -0.000946 -0.005902
0.04175 1.49954 10.19355 0.004149 -0.003029 -0.007556
11.91948 1.48187 12.21257 -0.000009 0.008746 -0.004821
10.56898 1.49597 12.60900 0.003274 -0.004089 -0.007441
10.20127 1.94490 0.40575 -0.002471 -0.002138 -0.005482
11.17121 2.41173 1.29432 -0.005954 0.005421 -0.000021
12.51748 2.37456 0.92252 -0.003859 -0.000296 0.000879
12.89314 1.90198 13.13835 -0.004775 -0.001514 0.000358
9.77463 3.41072 3.05487 -0.002180 -0.003783 0.001695
8.82523 4.05902 2.25756 0.000363 0.000078 0.000552
7.76174 4.74275 2.85428 0.000641 0.005798 -0.001181
7.63597 4.78386 4.24141 -0.006615 -0.008487 -0.000864
8.58030 4.11763 5.03577 -0.004706 0.012258 -0.001068
9.63789 3.43181 4.45136 -0.003973 0.001924 0.003131
5.40250 5.41248 5.41186 -0.009348 -0.004141 0.006564
5.12655 6.55538 6.35794 -0.008844 -0.002212 0.004578
6.23588 7.40934 6.34580 -0.001081 0.012035 0.012122
7.18236 6.91563 5.32145 -0.006464 0.009316 0.005281
6.37914 8.49454 7.20799 0.014260 -0.000701 -0.005150
5.30868 8.70670 8.06552 -0.005232 -0.009752 -0.012538
4.15537 7.92040 8.02899 -0.004083 -0.001572 -0.000500
4.03281 6.81147 7.18718 -0.000059 0.006385 -0.006335
3.15159 8.54973 8.93623 0.009796 -0.005995 -0.005465
5.10851 9.81207 9.03327 0.002045 0.006429 -0.002399
3.04660 10.84584 10.00322 0.012010 -0.000898 0.002042
1.68267 11.00395 9.73357 0.001370 0.002008 0.002096
1.01775 12.17691 10.08377 -0.007230 -0.013299 -0.004804
1.72343 13.25701 10.62248 -0.005280 -0.022371 -0.011898
3.05341 13.05553 11.00729 -0.000064 0.010257 0.004296
3.70759 11.85608 10.72443 -0.002161 0.009096 0.008665
1.49998 3.64272 10.03189 0.005392 0.002846 0.003043
0.09595 3.07505 10.19290 0.003803 -0.004174 0.012704
12.56794 3.60893 9.20999 0.010694 -0.000262 0.001736
12.96254 4.32942 8.13392 0.001839 0.001020 -0.000995
0.90074 4.54889 7.85015 -0.009220 0.002267 -0.001286
1.86039 4.19290 8.73405 -0.001027 -0.002988 -0.003640
11.07977 5.90709 7.93557 0.003428 -0.004862 -0.008258
10.87260 7.03623 7.02264 -0.004711 0.002953 -0.004804
11.51402 6.75175 5.80827 0.004583 -0.005846 -0.007085
12.29702 5.50316 5.98970 -0.001253 0.003414 0.000581
11.38845 7.57936 4.69485 0.001495 -0.005927 -0.005497
10.63169 8.72644 4.91185 -0.001933 0.008452 -0.006464
10.10963 9.05725 6.16410 0.002600 -0.007347 0.009149
10.18893 8.21904 7.26445 -0.002727 0.002416 0.016561
9.33224 10.30586 6.04075 0.000956 -0.013535 -0.001465
10.09991 9.71247 3.93420 0.000347 0.001745 -0.008197
8.61774 11.74316 4.15844 0.008285 0.007557 0.007529
7.82435 11.63538 3.01210 -0.006628 0.007364 0.001677
7.03842 12.71162 2.59745 0.003463 0.001180 0.003068
7.04896 0.36229 3.34199 0.008217 -0.019531 -0.001949
7.88695 0.48289 4.45600 0.003335 -0.001967 0.002963
8.67098 12.95506 4.86007 0.002547 0.006791 0.004036
5.60039 1.72676 1.94983 0.005405 -0.006340 0.015926
4.41781 2.46226 2.06633 -0.007972 0.008962 0.012342
3.76691 2.87739 0.90741 0.010874 -0.001114 0.001723
4.27803 2.55324 13.11748 -0.013942 -0.001970 -0.006839
5.45587 1.81136 13.02526 -0.014243 0.010629 0.006546
6.13670 1.40437 0.70150 0.015299 -0.006146 -0.014559
12.07443 6.90246 10.96147 0.002179 0.006867 -0.004429
3.39097 8.54749 1.85279 0.005570 0.005433 0.005400
6.18608 2.16156 8.85036 0.008214 0.012390 0.012490
8.41646 7.47744 12.33735 -0.005810 0.001485 0.003641
13.38612 13.07729 4.38986 0.003897 0.000872 0.005404
12.27736 1.06275 10.89614 0.005317 -0.001941 -0.000097
6.71456 5.66301 4.90321 -0.010815 0.007448 0.005348
3.75082 9.72050 9.46931 0.005141 -0.010400 -0.011212
12.04387 5.06995 7.33666 0.007375 -0.012156 -0.000269
9.30833 10.62185 4.67849 -0.001649 -0.007729 -0.003198
3.79777 11.17717 6.72127 0.008591 -0.006258 -0.021271
12.20116 4.88811 12.12203 -0.003036 -0.014382 0.002899
12.53159 9.00717 10.08233 0.004276 -0.008434 0.000458
3.09203 6.30133 2.47313 -0.000330 0.005103 0.005118
3.31887 10.53917 0.60739 -0.000521 -0.005316 -0.000248
12.25306 11.52326 12.63970 0.004499 0.007608 0.002722
7.75987 1.06549 10.20911 -0.004932 -0.001257 -0.001898
4.80783 3.83813 7.97492 -0.000429 -0.000480 -0.005606
9.76709 5.78249 13.27369 0.004621 -0.000020 0.004543
6.51153 8.45362 11.35026 0.006142 0.005270 0.007641
10.92070 2.79328 2.60511 0.006688 -0.002065 -0.004699
11.94319 11.34878 5.04642 0.004494 0.000266 0.001434
1.50666 1.26220 4.57251 0.002601 -0.000020 -0.005426
10.35238 13.37232 10.31543 0.007775 0.004492 -0.008582
2.27355 3.70059 10.99439 0.000437 -0.004773 -0.009214
1.22793 1.01024 10.82778 -0.013090 0.008798 -0.000430
4.70166 4.46501 5.12371 -0.005094 -0.010556 -0.009632
8.18041 7.47164 4.88415 0.005368 0.003346 -0.000805
2.01337 8.14907 9.15030 -0.009264 -0.001530 0.002139
5.91965 10.65573 9.36718 -0.006372 -0.004135 0.001913
6.23107 1.44087 3.14852 -0.006991 0.008858 -0.020411
10.52859 5.69845 9.01514 0.001481 -0.000164 0.001130
13.04112 4.93871 5.20720 -0.005442 -0.004163 0.008005
8.77510 10.92169 6.94597 -0.005179 0.012410 0.010349
10.24416 9.73376 2.72663 -0.002526 -0.000038 0.007849
1.35210 9.94506 11.91667 0.004212 0.005510 0.000728
1.05492 5.30643 0.48867 -0.001047 -0.003090 0.005680
5.22971 10.41668 2.41191 -0.004874 -0.000023 0.010549
5.39892 11.68896 4.53837 0.000242 0.002191 0.007559
2.22485 9.29919 6.20555 -0.008715 -0.000732 0.003237
2.06753 8.01346 4.08301 -0.000257 0.002622 -0.003198
6.51003 11.64910 6.71693 0.011443 -0.012052 -0.003304
7.52628 0.09935 7.73658 0.004489 0.007000 0.002635
3.60974 1.73425 8.50696 0.002720 0.007334 -0.001233
2.58972 13.23068 7.48960 -0.014655 -0.004480 0.000366
5.39125 6.21832 9.66248 0.007463 0.002592 0.003401
8.93595 3.32654 11.87271 -0.011762 0.002198 0.000843
10.28479 7.73773 0.76913 0.001480 0.008642 0.002611
12.02144 9.48086 0.85299 0.004292 0.011391 0.005409
10.15897 11.52254 11.02549 0.002507 0.002988 -0.009891
8.42705 9.77078 10.90595 0.003743 -0.007400 -0.001734
1.24195 11.88859 0.10300 0.009425 -0.001695 -0.002496
1.80839 12.58553 2.41964 -0.004685 0.000346 0.003592
11.07525 13.13489 3.24391 0.002858 -0.002284 -0.005759
10.51254 12.33815 0.97427 -0.005432 0.000641 -0.007864
1.47052 1.83902 7.59950 0.000518 -0.003441 -0.000178
10.92392 12.28647 7.70484 -0.004077 0.001474 -0.001759
9.80372 1.12124 11.93147 -0.004622 0.006020 0.003658
9.15224 1.90770 0.69753 -0.006652 0.002792 0.006541
13.27504 2.69399 1.64000 0.001068 -0.001151 0.000436
0.48157 1.86231 12.88686 -0.007354 -0.001293 -0.004692
8.95204 4.09763 1.17933 -0.000722 -0.001469 -0.017298
7.04464 5.28048 2.23211 -0.000877 -0.001088 0.000587
8.49383 4.16320 6.12391 -0.000026 -0.001301 -0.003176
10.38795 2.92677 5.06143 0.008207 -0.007925 0.001587
7.25323 9.14587 7.21431 -0.011488 -0.002542 0.002008
3.13789 6.19298 7.17239 0.000718 -0.000451 -0.001539
1.10512 10.20365 9.27740 -0.002964 0.003416 0.005294
13.41948 12.20134 9.92182 -0.007070 0.006759 0.001635
3.58589 0.31934 11.51962 0.002275 -0.002900 0.001832
4.74784 11.73857 11.01615 -0.007769 -0.014457 -0.008370
13.24142 3.37856 11.20385 0.003915 0.003756 -0.000374
11.51191 3.44408 9.41865 -0.009766 0.002657 0.002173
1.17074 5.03304 6.91133 0.000241 -0.004087 -0.004291
2.91295 4.40371 8.54953 0.005429 -0.003803 -0.004421
11.81931 7.33008 3.72437 -0.002612 -0.000969 0.006024
9.73912 8.46270 8.22767 0.001928 0.000339 -0.009287
7.79540 10.69628 2.46003 0.003570 -0.000166 0.002193
6.38378 12.59805 1.73466 0.001511 0.004847 0.000027
7.87703 1.42104 5.00729 0.009770 -0.000551 0.006309
9.29909 13.04829 5.74397 0.000317 -0.011585 -0.004469
4.04127 2.71276 3.05958 0.007667 0.003487 -0.009803
2.85239 3.46654 0.99417 0.003744 0.001159 -0.000301
5.86258 1.53106 12.05320 -0.003634 -0.001419 0.005330
7.06946 0.84781 0.61499 -0.013145 0.006870 0.001954
11.29081 6.64722 10.35168 0.002170 -0.006955 0.001922
3.75255 2.88123 12.22226 0.000591 -0.007166 0.006719
-----------------------------------------------------------------------------------
total drift: -0.020652 -0.028702 0.046327
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6406927294 eV
energy without entropy= -1428.6894678109 energy(sigma->0) = -1428.65695109
d Force = 0.4122790E-03[ 0.224E-03, 0.601E-03] d Energy = 0.4405465E-03-0.283E-04
d Force =-0.3615538E+00[-0.362E+00,-0.361E+00] d Ewald =-0.3615542E+00 0.352E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000441 1 .order -0.000412 -0.000601 -0.000224
(g-gl).g = 0.204E-02 g.g = 0.223E-02 gl.gl = 0.228E-02
g(Force) = 0.223E-02 g(Stress)= 0.000E+00 ortho =-0.419E-04
gamma = 0.89623
trial = 0.27431
opt step = 0.43701 (harmonic = 0.43701) maximal distance =0.00166238
next E = -1428.640731 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2611517E-04 (-0.4976808E-02)
number of electron 692.0000098 magnetization
augmentation part 29.5073474 magnetization
free energy = -0.142864071911E+04 energy without entropy= -0.142868949193E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.8721992E-04 (-0.1079260E-03)
number of electron 692.0000098 magnetization
augmentation part 29.5074540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
0.9472
free energy = -0.142864080633E+04 energy without entropy= -0.142868963584E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.6307397E-05 (-0.2598887E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5074540 magnetization
free energy = -0.142864080002E+04 energy without entropy= -0.142868963317E+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 -55.2437 3 -55.2617 4 -57.1725 5 -55.1087
6 -55.3127 7 -55.3282 8 -55.2115 9 -57.2525 10 -57.2719
11 -55.3632 12 -54.4484 13 -54.3277 14 -55.8765 15 -54.3776
16 -54.4977 17 -55.6849 18 -54.2622 19 -54.3657 20 -55.4117
21 -54.4187 22 -54.2552 23 -57.4333 24 -55.5408 25 -55.5358
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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 -3790.40122 178.64180 -2969.60378 -172.68979 2246.88029 1136.82791
Hartree 6036.46416 9716.16946 6524.96571 -301.33251 1146.14721 220.64204
E(xc) -2772.57909 -2774.17726 -2772.08599 1.01069 5.76232 4.91141
Local -10879.47607-18614.45206-12243.27952 501.13455 -3322.53525 -1277.41448
n-local -1259.82405 -1258.70707 -1257.84803 -8.25529 0.16251 -5.22429
augment 137.10504 139.37503 140.80672 -0.36033 2.29729 0.23290
Kinetic 11612.56911 11700.77857 11661.80747 -17.13655 -80.12917 -75.46605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3277383 -16.5571559 -19.4230416 2.3707754 -1.4148106 4.5094484
in kB -13.2574286 -10.7983145 -12.6673997 1.5461821 -0.9227170 2.9409907
external PRESSURE = -12.2410476 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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-----------------------------------------------------------------------------------------------
0.980E+01 0.405E+01 0.596E+02 -.899E-12 0.856E-12 0.140E-11 -.980E+01 -.406E+01 -.596E+02 -.210E-01 -.704E-02 0.342E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61854 6.01280 11.87801 0.011732 0.002311 0.006529
0.30883 6.71859 12.47834 0.001766 -0.003659 0.003790
0.39215 7.99198 11.89676 -0.009547 -0.006373 -0.003816
12.78162 8.10156 10.86581 0.001021 0.007950 0.005380
1.31195 8.93974 12.33052 0.002649 -0.011253 0.000099
2.12231 8.53065 13.38336 0.000146 -0.004301 0.005059
2.04921 7.24996 0.47991 -0.005142 0.002906 -0.008038
1.14792 6.29180 0.03178 -0.006476 -0.000624 0.004146
2.89373 7.22750 1.70183 0.002845 0.006342 -0.004911
3.01228 9.36643 0.75328 0.004650 0.012079 0.000662
3.65674 9.13190 3.12247 -0.000876 -0.000616 -0.004440
4.59492 10.15389 3.25575 -0.004949 -0.004882 0.003954
4.68576 10.87189 4.44991 0.011334 0.007429 -0.012641
3.83277 10.54674 5.50228 -0.003344 0.005598 0.007127
2.90011 9.50991 5.37614 -0.012816 -0.008411 0.012037
2.81154 8.80251 4.19156 0.004678 0.009578 -0.006945
4.47728 12.35238 7.01985 0.002774 0.006731 0.002836
5.86520 12.45455 7.05995 0.003958 -0.008082 0.005980
6.44350 0.04391 7.64056 -0.014191 0.003190 -0.003930
5.62927 1.05012 8.16316 0.006289 0.010618 0.004455
4.23690 0.95551 8.07979 0.021298 -0.000254 -0.006739
3.66697 13.37359 7.50267 -0.005739 0.000067 0.007336
7.17888 2.07929 9.86173 0.009396 -0.009657 0.017333
7.29979 3.45210 10.42480 0.008327 0.005566 0.013483
6.34554 4.26489 9.80540 0.000399 0.001357 -0.004703
5.65899 3.46330 8.77013 0.009580 0.006644 0.007011
6.14762 5.59981 10.14380 -0.001793 0.009779 0.002810
7.02110 6.08663 11.10829 -0.008336 -0.000846 -0.013811
7.99535 5.28191 11.70416 -0.003945 -0.005919 -0.002825
8.15966 3.93386 11.40634 0.008482 -0.009026 0.001365
8.85042 6.14048 12.55166 -0.011313 0.009947 -0.005976
7.21865 7.48338 11.57796 0.002725 0.001912 -0.007399
9.27223 8.60034 12.53444 -0.022505 -0.006746 -0.000447
10.26571 8.54759 0.04770 0.003870 0.005746 -0.010354
11.25195 9.52415 0.08403 0.011148 -0.001480 0.007523
11.22661 10.57655 12.64312 0.000281 -0.003405 0.000831
10.19904 10.67440 11.70559 0.007652 0.007692 -0.006505
9.22306 9.68540 11.64466 0.017484 0.004886 -0.011579
12.57708 12.02430 0.42298 0.005361 -0.003077 -0.000720
0.44597 12.15323 0.79856 0.000241 0.004516 0.005327
0.76574 12.55459 2.10126 0.002491 0.003397 0.002646
13.20607 12.86083 2.99171 -0.001924 -0.010483 -0.003773
11.87178 12.83807 2.56179 0.008154 0.007683 -0.000940
11.55210 12.40640 1.29067 0.002760 0.002170 0.003038
12.55358 12.38188 5.28632 -0.010469 -0.004808 0.004249
12.60709 13.09877 6.56583 -0.005012 -0.000536 0.011444
0.18962 0.48138 6.49867 -0.001026 0.002228 -0.003362
0.67416 0.52942 5.07458 -0.001507 0.002669 0.010544
0.60703 1.17600 7.63113 -0.006753 -0.004380 0.000713
13.30788 0.97310 8.78016 0.001821 -0.005405 0.008873
12.14608 0.20599 8.75935 0.006457 0.002868 -0.008495
11.78347 12.95841 7.67157 -0.003492 -0.004331 -0.003978
11.45540 0.30866 10.05753 -0.021213 -0.005249 -0.003425
0.04163 1.49963 10.19342 0.006315 -0.008404 -0.006441
11.91928 1.48194 12.21242 -0.002705 0.008268 -0.005186
10.56871 1.49601 12.60884 0.004703 -0.002594 -0.006473
10.20101 1.94504 0.40559 -0.001444 -0.002800 -0.008474
11.17096 2.41183 1.29411 -0.002711 0.006929 0.002228
12.51729 2.37459 0.92240 -0.006029 -0.001337 -0.001144
12.89294 1.90195 13.13823 -0.003652 -0.000690 0.000990
9.77452 3.41085 3.05468 -0.002775 -0.004400 0.003324
8.82506 4.05908 2.25742 -0.001851 0.002243 -0.000476
7.76153 4.74286 2.85423 0.002707 0.003477 -0.003231
7.63577 4.78395 4.24137 -0.004158 -0.011163 -0.003110
8.58018 4.11773 5.03563 -0.004116 0.010975 0.000938
9.63778 3.43190 4.45119 -0.004810 0.002856 0.003032
5.40241 5.41244 5.41179 -0.017773 -0.010378 0.005662
5.12635 6.55536 6.35789 -0.011157 -0.003145 0.005068
6.23557 7.40934 6.34585 0.002933 0.010740 0.008294
7.18225 6.91551 5.32148 -0.007754 0.015397 0.009710
6.37880 8.49460 7.20801 0.013381 -0.001139 -0.005559
5.30833 8.70682 8.06549 -0.001039 -0.015453 -0.019794
4.15513 7.92036 8.02875 -0.010498 0.003396 0.006135
4.03248 6.81149 7.18713 0.005938 0.004564 -0.011713
3.15120 8.54967 8.93610 0.026838 0.001508 -0.007956
5.10831 9.81200 9.03300 0.004445 0.021032 0.006712
3.04628 10.84587 10.00315 0.016199 -0.004941 -0.000575
1.68239 11.00389 9.73338 0.002522 0.003537 0.003736
1.01756 12.17688 10.08366 -0.014252 -0.012670 -0.005596
1.72319 13.25700 10.62243 -0.001914 -0.024479 -0.011813
3.05322 13.05551 11.00716 -0.002626 0.007434 0.002881
3.70735 11.85602 10.72432 -0.000214 0.010947 0.010147
1.50008 3.64244 10.03147 0.020701 0.001639 0.015961
0.09608 3.07484 10.19286 0.006070 0.000406 0.006411
12.56805 3.60899 9.21002 0.008459 -0.002411 0.003245
12.96267 4.32931 8.13385 -0.005103 0.003117 -0.003230
0.90069 4.54873 7.84982 -0.008757 -0.001396 0.003101
1.86042 4.19261 8.73345 0.002610 -0.006399 0.005354
11.07969 5.90711 7.93566 0.010721 -0.010008 -0.015249
10.87263 7.03602 7.02269 -0.009200 0.009562 -0.003035
11.51400 6.75156 5.80838 0.003660 -0.002040 -0.012157
12.29694 5.50307 5.98969 -0.000172 0.001047 -0.000101
11.38838 7.57926 4.69499 0.003498 -0.007978 -0.007989
10.63162 8.72638 4.91193 0.001158 0.003626 -0.005243
10.10967 9.05720 6.16412 0.002377 -0.012408 0.018677
10.18898 8.21885 7.26454 -0.003553 0.007003 0.015214
9.33221 10.30582 6.04099 0.011598 -0.027120 -0.013098
10.09995 9.71229 3.93443 -0.001761 0.005676 -0.017223
8.61783 11.74295 4.15862 0.004889 0.011571 0.008577
7.82435 11.63525 3.01216 -0.001635 0.011095 0.009778
7.03869 12.71172 2.59758 -0.000409 -0.003092 -0.003641
7.04932 0.36236 3.34207 0.008029 -0.017897 -0.001310
7.88726 0.48291 4.45610 0.003932 -0.005482 0.002643
8.67103 12.95497 4.86025 0.009390 0.003703 0.009592
5.60062 1.72684 1.94993 0.008649 -0.008486 0.015558
4.41804 2.46236 2.06660 -0.003246 0.007850 0.011799
3.76701 2.87742 0.90780 0.009941 -0.000531 -0.001563
4.27789 2.55314 13.11776 -0.014218 -0.003323 -0.007017
5.45570 1.81108 13.02533 -0.016596 0.010821 0.006358
6.13673 1.40417 0.70144 0.011179 -0.004065 -0.009926
12.07460 6.90197 10.96159 0.005175 0.013866 -0.006096
3.39104 8.54778 1.85300 0.002388 0.000760 0.000508
6.18635 2.16168 8.85056 0.006138 0.007241 0.009049
8.41662 7.47766 12.33705 -0.004990 -0.001150 0.003286
13.38607 13.07724 4.38986 0.003557 -0.000596 0.002787
12.27717 1.06289 10.89590 0.004847 -0.000727 0.003059
6.71444 5.66295 4.90320 -0.012625 0.008425 0.005957
3.75069 9.72054 9.46919 0.000570 -0.012934 -0.012054
12.04392 5.06991 7.33653 0.005948 -0.014114 0.006972
9.30833 10.62170 4.67895 -0.001562 -0.005823 -0.018451
3.79784 11.17724 6.72129 0.010515 -0.000992 -0.015263
12.20139 4.88792 12.12233 -0.002915 -0.017013 0.004650
12.53167 9.00688 10.08233 0.005768 -0.015902 0.005235
3.09189 6.30171 2.47374 -0.001786 0.006961 0.006260
3.31885 10.53935 0.60742 -0.002379 -0.011494 0.000378
12.25340 11.52343 12.63957 0.000620 0.003071 0.001102
7.75978 1.06546 10.20973 -0.008974 0.003157 -0.001904
4.80827 3.83829 7.97490 -0.003213 0.000906 -0.010456
9.76708 5.78275 13.27369 0.008696 -0.001422 0.007521
6.51172 8.45376 11.34967 0.009481 0.002973 0.005723
10.92057 2.79336 2.60496 0.005937 -0.001846 -0.005874
11.94302 11.34871 5.04640 0.006474 0.004544 0.001229
1.50668 1.26205 4.57247 0.003369 -0.000615 -0.006018
10.35208 13.37245 10.31536 0.016207 0.009167 -0.011254
2.27411 3.70009 10.99404 -0.010918 -0.006846 -0.027151
1.22788 1.01021 10.82783 -0.017870 0.010025 -0.001993
4.70138 4.46494 5.12358 0.000969 -0.002050 -0.007832
8.18035 7.47165 4.88439 0.003990 0.001261 0.000295
2.01320 8.14919 9.15029 -0.020594 -0.004876 0.003751
5.91948 10.65591 9.36694 -0.012679 -0.010981 -0.003062
6.23156 1.44102 3.14869 -0.008579 0.010349 -0.026308
10.52861 5.69840 9.01513 -0.001023 -0.001228 0.006408
13.04088 4.93858 5.20705 -0.005927 -0.004663 0.007192
8.77520 10.92138 6.94602 -0.015306 0.023373 0.027578
10.24416 9.73356 2.72672 -0.004369 0.000219 0.016719
1.35225 9.94483 11.91668 0.004325 0.008589 -0.000321
1.05494 5.30653 0.48910 -0.000408 -0.003949 0.006991
5.22981 10.41686 2.41185 -0.007010 -0.000552 0.013847
5.39896 11.68905 4.53841 0.004700 0.007038 0.008807
2.22471 9.29968 6.20561 -0.009977 -0.001372 0.004233
2.06722 8.01399 4.08308 -0.000548 0.002066 -0.003813
6.51038 11.64918 6.71721 0.008481 -0.009657 -0.002513
7.52647 0.09943 7.73682 0.003831 0.006672 0.002339
3.60969 1.73429 8.50698 0.003577 0.008866 -0.000419
2.58984 13.23080 7.48960 -0.013658 -0.003949 0.000536
5.39171 6.21867 9.66223 0.008644 0.000162 0.003585
8.93584 3.32654 11.87303 -0.013433 0.004288 0.000361
10.28470 7.73814 0.76938 0.000680 0.005802 0.003928
12.02141 9.48110 0.85316 0.002872 0.011427 0.004603
10.15947 11.52234 11.02493 0.002516 0.003696 -0.010579
8.42746 9.77052 10.90553 0.003278 -0.007639 -0.002903
1.24198 11.88849 0.10305 0.009775 -0.002001 -0.002959
1.80846 12.58521 2.41976 -0.008708 0.000276 0.002256
11.07509 13.13493 3.24385 0.005430 -0.003444 -0.008088
10.51257 12.33823 0.97411 -0.006519 0.000277 -0.008747
1.47047 1.83892 7.59943 0.003408 -0.001265 -0.000256
10.92379 12.28656 7.70484 -0.001817 0.003710 -0.001916
9.80342 1.12131 11.93136 -0.004673 0.005900 0.003183
9.15202 1.90784 0.69731 -0.008273 0.002929 0.007316
13.27485 2.69393 1.63992 0.001186 -0.000931 0.000960
0.48141 1.86218 12.88676 -0.008510 -0.001319 -0.004447
8.95182 4.09773 1.17910 -0.001241 -0.001603 -0.014540
7.04441 5.28045 2.23198 -0.001238 -0.000741 0.001015
8.49374 4.16318 6.12387 0.000033 -0.001241 -0.005584
10.38785 2.92681 5.06121 0.008085 -0.007803 0.001780
7.25285 9.14592 7.21436 -0.010322 -0.001952 0.001891
3.13776 6.19289 7.17221 -0.002312 -0.001176 -0.000758
1.10485 10.20363 9.27727 -0.003979 0.002307 0.004532
13.41916 12.20124 9.92172 -0.002878 0.007074 0.002516
3.58570 0.31925 11.51940 0.003662 -0.000438 0.003443
4.74771 11.73855 11.01604 -0.010824 -0.014803 -0.009433
13.24185 3.37839 11.20371 0.002331 0.005186 0.004442
11.51198 3.44405 9.41884 -0.007475 0.003656 0.001159
1.17056 5.03282 6.91124 0.001872 -0.000581 -0.011789
2.91304 4.40340 8.54901 0.003620 -0.004556 -0.004914
11.81943 7.32993 3.72447 -0.004575 0.000096 0.009464
9.73924 8.46265 8.22793 0.003822 -0.001136 -0.013567
7.79533 10.69623 2.46021 0.002919 -0.003424 -0.000230
6.38391 12.59796 1.73470 0.004438 0.006664 0.004372
7.87741 1.42087 5.00747 0.009666 0.002960 0.007774
9.29934 13.04815 5.74433 -0.005017 -0.012087 -0.011180
4.04188 2.71297 3.05985 0.006049 0.004366 -0.006847
2.85251 3.46660 0.99468 0.004069 0.001017 -0.000204
5.86213 1.53069 12.05315 -0.003802 -0.001629 0.006227
7.06939 0.84765 0.61483 -0.010401 0.004876 0.001882
11.29099 6.64688 10.35176 0.001642 -0.008087 0.002249
3.75219 2.88105 12.22253 0.001629 -0.007848 0.008741
-----------------------------------------------------------------------------------
total drift: -0.019099 -0.020366 0.023824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6408000205 eV
energy without entropy= -1428.6896331667 energy(sigma->0) = -1428.65707774
d Force = 0.9271808E-04[ 0.527E-04, 0.133E-03] d Energy = 0.1072911E-03-0.146E-04
d Force =-0.2146541E+00[-0.215E+00,-0.215E+00] d Ewald =-0.2146538E+00-0.315E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2772675E-03 (-0.9097362E-02)
number of electron 692.0000098 magnetization
augmentation part 29.5071787 magnetization
free energy = -0.142864108360E+04 energy without entropy= -0.142868992833E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1576002E-03 (-0.2007626E-03)
number of electron 692.0000098 magnetization
augmentation part 29.5072200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
0.9728
free energy = -0.142864124120E+04 energy without entropy= -0.142869011650E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1165853E-04 (-0.6054198E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5071955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
0.9948 1.9588
free energy = -0.142864122954E+04 energy without entropy= -0.142869010557E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.1103603E-05 (-0.2412256E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5071955 magnetization
free energy = -0.142864122843E+04 energy without entropy= -0.142869010338E+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 -55.2438 3 -55.2620 4 -57.1732 5 -55.1089
6 -55.3126 7 -55.3284 8 -55.2114 9 -57.2518 10 -57.2714
11 -55.3612 12 -54.4469 13 -54.3258 14 -55.8761 15 -54.3760
16 -54.4964 17 -55.6858 18 -54.2632 19 -54.3663 20 -55.4123
21 -54.4196 22 -54.2565 23 -57.4336 24 -55.5407 25 -55.5360
26 -57.4732 27 -55.4386 28 -55.5450 29 -55.5136 30 -55.3620
31 -57.4133 32 -57.4558 33 -55.3310 34 -54.1362 35 -54.0864
36 -55.4452 37 -53.8937 38 -54.1548 39 -55.5877 40 -54.1532
41 -54.3228 42 -55.2708 43 -54.2841 44 -54.1432 45 -57.3198
46 -55.3475 47 -55.4281 48 -57.3132 49 -55.2964 50 -55.4971
51 -55.2715 52 -55.2173 53 -56.9585 54 -57.5069 55 -55.3862
56 -54.2161 57 -54.3055 58 -55.7159 59 -54.1914 60 -54.2894
61 -55.9938 62 -54.4010 63 -54.5741 64 -55.4182 65 -54.6776
66 -54.5201 67 -57.2319 68 -55.4051 69 -55.4022 70 -57.2926
71 -55.2421 72 -55.3459 73 -55.3960 74 -55.3257 75 -57.3347
76 -57.1811 77 -55.3254 78 -54.1884 79 -54.2394 80 -55.7640
81 -54.1498 82 -54.2017 83 -56.4639 84 -55.0510 85 -55.0468
86 -56.0597 87 -55.1928 88 -54.6318 89 -57.8850 90 -55.6133
91 -55.6172 92 -57.7283 93 -55.4247 94 -55.4532 95 -55.4353
96 -55.4145 97 -57.3590 98 -57.3058 99 -55.4611 100 -54.5589
101 -54.4453 102 -55.8778 103 -54.3271 104 -54.5352 105 -55.4740
106 -53.8029 107 -53.8657 108 -53.6651 109 -53.9931 110 -54.0612
111 -70.2758 112 -70.6290 113 -70.9178 114 -70.8831 115 -70.7002
116 -70.5760 117 -70.6090 118 -70.7026 119 -71.1983 120 -70.8075
121 -77.2692 122 -75.8435 123 -75.8188 124 -75.9523 125 -76.0081
126 -76.8722 127 -76.1061 128 -76.1953 129 -76.1525 130 -76.1598
131 -77.3095 132 -76.0974 133 -75.9486 134 -75.5404 135 -75.7643
136 -77.1941 137 -75.8608 138 -76.0244 139 -76.0172 140 -75.8887
141 -77.1450 142 -76.7044 143 -76.4521 144 -76.0708 145 -75.9972
146 -37.9667 147 -38.1190 148 -37.6298 149 -37.6420 150 -37.7633
151 -37.7745 152 -37.4767 153 -37.5174 154 -37.7553 155 -37.6586
156 -38.4097 157 -38.2203 158 -37.2953 159 -37.4202 160 -36.9701
161 -37.2917 162 -37.3440 163 -37.4318 164 -37.5847 165 -37.4529
166 -38.2998 167 -38.1323 168 -37.2496 169 -37.7266 170 -37.4173
171 -37.4439 172 -37.6346 173 -37.7326 174 -38.0367 175 -37.8707
176 -38.1779 177 -38.2715 178 -37.2818 179 -37.6899 180 -37.3844
181 -37.2113 182 -37.8900 183 -38.1218 184 -38.1971 185 -37.7483
186 -38.3362 187 -38.3680 188 -37.7166 189 -37.7560 190 -37.6117
191 -37.8221 192 -36.9004 193 -37.0562 194 -37.3429 195 -37.5885
196 -39.8525 197 -36.8198
E-fermi : -0.4036 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9924 2.00000
2 -22.6670 2.00000
3 -22.6622 2.00000
4 -22.6301 2.00000
5 -22.6174 2.00000
6 -22.5789 2.00000
7 -22.5670 2.00000
8 -22.5391 2.00000
9 -22.4699 2.00000
10 -22.4472 2.00000
11 -22.4037 2.00000
12 -22.4004 2.00000
13 -22.3516 2.00000
14 -22.2939 2.00000
15 -22.2246 2.00000
16 -22.1071 2.00000
17 -22.0898 2.00000
18 -21.9838 2.00000
19 -21.9350 2.00000
20 -21.8997 2.00000
21 -21.8843 2.00000
22 -21.8659 2.00000
23 -21.8015 2.00000
24 -21.7400 2.00000
25 -21.4989 2.00000
26 -20.2776 2.00000
27 -19.9585 2.00000
28 -19.8927 2.00000
29 -19.8780 2.00000
30 -19.7759 2.00000
31 -19.7375 2.00000
32 -19.7357 2.00000
33 -19.6952 2.00000
34 -19.6494 2.00000
35 -19.3843 2.00000
36 -18.1666 2.00000
37 -18.1059 2.00000
38 -17.9777 2.00000
39 -17.9314 2.00000
40 -17.7566 2.00000
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42 -17.1350 2.00000
43 -17.1193 2.00000
44 -16.9797 2.00000
45 -16.9080 2.00000
46 -16.8494 2.00000
47 -16.7667 2.00000
48 -16.6912 2.00000
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50 -16.4070 2.00000
51 -16.0253 2.00000
52 -15.9590 2.00000
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54 -15.7567 2.00000
55 -15.6265 2.00000
56 -15.3681 2.00000
57 -15.2757 2.00000
58 -15.2543 2.00000
59 -15.0668 2.00000
60 -15.0123 2.00000
61 -14.9929 2.00000
62 -14.7856 2.00000
63 -14.7552 2.00000
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65 -14.4249 2.00000
66 -14.3414 2.00000
67 -14.2912 2.00000
68 -14.2238 2.00000
69 -14.1993 2.00000
70 -14.1788 2.00000
71 -14.0902 2.00000
72 -14.0311 2.00000
73 -13.9919 2.00000
74 -13.9727 2.00000
75 -13.9300 2.00000
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77 -13.7160 2.00000
78 -13.6507 2.00000
79 -13.4945 2.00000
80 -13.3885 2.00000
81 -13.0458 2.00000
82 -12.9250 2.00000
83 -12.8876 2.00000
84 -12.7908 2.00000
85 -12.6652 2.00000
86 -12.5691 2.00000
87 -12.5475 2.00000
88 -12.5090 2.00000
89 -12.4504 2.00000
90 -12.2894 2.00000
91 -12.1748 2.00000
92 -12.0042 2.00000
93 -11.9732 2.00000
94 -11.7470 2.00000
95 -11.6998 2.00000
96 -11.6243 2.00000
97 -11.4663 2.00000
98 -11.4534 2.00000
99 -11.3257 2.00000
100 -11.2127 2.00000
101 -11.1688 2.00000
102 -11.0735 2.00000
103 -11.0451 2.00000
104 -10.9945 2.00000
105 -10.9786 2.00000
106 -10.8998 2.00000
107 -10.8351 2.00000
108 -10.6921 2.00000
109 -10.6533 2.00000
110 -10.5732 2.00000
111 -10.5511 2.00000
112 -10.5333 2.00000
113 -10.4236 2.00000
114 -10.3804 2.00000
115 -10.3399 2.00000
116 -10.2709 2.00000
117 -10.2672 2.00000
118 -10.2056 2.00000
119 -10.1881 2.00000
120 -10.1086 2.00000
121 -10.0566 2.00000
122 -10.0068 2.00000
123 -9.9204 2.00000
124 -9.8028 2.00000
125 -9.7133 2.00000
126 -9.5765 2.00000
127 -9.4758 2.00000
128 -9.4202 2.00000
129 -9.3308 2.00000
130 -9.2206 2.00000
131 -9.1771 2.00000
132 -9.1174 2.00000
133 -9.1003 2.00000
134 -9.0450 2.00000
135 -8.9536 2.00000
136 -8.8627 2.00000
137 -8.8192 2.00000
138 -8.8012 2.00000
139 -8.7899 2.00000
140 -8.7095 2.00000
141 -8.6996 2.00000
142 -8.4679 2.00000
143 -8.4026 2.00000
144 -8.3527 2.00000
145 -8.2857 2.00000
146 -8.1430 2.00000
147 -8.1080 2.00000
148 -8.0819 2.00000
149 -8.0120 2.00000
150 -7.9022 2.00000
151 -7.8651 2.00000
152 -7.8473 2.00000
153 -7.7984 2.00000
154 -7.7835 2.00000
155 -7.7113 2.00000
156 -7.6725 2.00000
157 -7.6275 2.00000
158 -7.5760 2.00000
159 -7.5296 2.00000
160 -7.4252 2.00000
161 -7.3929 2.00000
162 -7.3453 2.00000
163 -7.2982 2.00000
164 -7.2160 2.00000
165 -7.1957 2.00000
166 -7.1591 2.00000
167 -7.1429 2.00000
168 -7.1221 2.00000
169 -7.1168 2.00000
170 -7.0999 2.00000
171 -7.0565 2.00000
172 -7.0330 2.00000
173 -7.0222 2.00000
174 -7.0042 2.00000
175 -6.9643 2.00000
176 -6.9368 2.00000
177 -6.9139 2.00000
178 -6.8905 2.00000
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180 -6.8225 2.00000
181 -6.8158 2.00000
182 -6.7982 2.00000
183 -6.7497 2.00000
184 -6.7417 2.00000
185 -6.6908 2.00000
186 -6.6863 2.00000
187 -6.6636 2.00000
188 -6.6374 2.00000
189 -6.5907 2.00000
190 -6.5716 2.00000
191 -6.5241 2.00000
192 -6.4800 2.00000
193 -6.4607 2.00000
194 -6.4399 2.00000
195 -6.3996 2.00000
196 -6.3833 2.00000
197 -6.3789 2.00000
198 -6.3570 2.00000
199 -6.3368 2.00000
200 -6.2961 2.00000
201 -6.2708 2.00000
202 -6.2258 2.00000
203 -6.1965 2.00000
204 -6.1810 2.00000
205 -6.1466 2.00000
206 -6.1288 2.00000
207 -6.1066 2.00000
208 -6.0994 2.00000
209 -6.0521 2.00000
210 -6.0248 2.00000
211 -6.0047 2.00000
212 -5.9947 2.00000
213 -5.9531 2.00000
214 -5.9442 2.00000
215 -5.9205 2.00000
216 -5.9073 2.00000
217 -5.8911 2.00000
218 -5.8697 2.00000
219 -5.8523 2.00000
220 -5.8302 2.00000
221 -5.7977 2.00000
222 -5.7701 2.00000
223 -5.7549 2.00000
224 -5.7128 2.00000
225 -5.6909 2.00000
226 -5.6818 2.00000
227 -5.6390 2.00000
228 -5.6184 2.00000
229 -5.5787 2.00000
230 -5.5523 2.00000
231 -5.5330 2.00000
232 -5.5188 2.00000
233 -5.5162 2.00000
234 -5.4612 2.00000
235 -5.4485 2.00000
236 -5.4011 2.00000
237 -5.3792 2.00000
238 -5.3571 2.00000
239 -5.3266 2.00000
240 -5.3089 2.00000
241 -5.2867 2.00000
242 -5.2573 2.00000
243 -5.2414 2.00000
244 -5.2052 2.00000
245 -5.1923 2.00000
246 -5.1785 2.00000
247 -5.1202 2.00000
248 -5.1048 2.00000
249 -5.0931 2.00000
250 -5.0809 2.00000
251 -5.0566 2.00000
252 -5.0114 2.00000
253 -4.9793 2.00000
254 -4.9634 2.00000
255 -4.9418 2.00000
256 -4.9213 2.00000
257 -4.8545 2.00000
258 -4.8434 2.00000
259 -4.8159 2.00000
260 -4.7839 2.00000
261 -4.7691 2.00000
262 -4.7401 2.00000
263 -4.6948 2.00000
264 -4.6422 2.00000
265 -4.6296 2.00000
266 -4.5615 2.00000
267 -4.4912 2.00000
268 -4.4005 2.00000
269 -4.3443 2.00000
270 -4.3173 2.00000
271 -4.2975 2.00000
272 -4.1469 2.00000
273 -4.1456 2.00000
274 -4.1122 2.00000
275 -4.0813 2.00000
276 -3.9928 2.00000
277 -3.9919 2.00000
278 -3.8673 2.00000
279 -3.8149 2.00000
280 -3.7100 2.00000
281 -3.6068 2.00000
282 -3.5648 2.00000
283 -3.4550 2.00000
284 -3.4476 2.00000
285 -3.4251 2.00000
286 -3.4116 2.00000
287 -3.2734 2.00000
288 -3.1381 2.00000
289 -3.0626 2.00000
290 -2.9869 2.00000
291 -2.9349 2.00000
292 -2.9099 2.00000
293 -2.8723 2.00000
294 -2.8700 2.00000
295 -2.8491 2.00000
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297 -2.7839 2.00000
298 -2.7555 2.00000
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300 -2.6827 2.00000
301 -2.6402 2.00000
302 -2.6316 2.00000
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304 -2.5643 2.00000
305 -2.5168 2.00000
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309 -2.3797 2.00000
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313 -2.3038 2.00000
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315 -2.2376 2.00000
316 -2.2218 2.00000
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341 -1.2125 2.00000
342 -0.9004 2.00249
343 -0.7293 2.04347
344 -0.6525 2.07080
345 -0.5623 1.97692
346 -0.5398 1.90633
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363 2.9209 -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
9.122 -4.356 -0.451 -0.032 -0.311 -0.105 -0.004 -0.069
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-0.451 0.286 1.888 -0.198 0.245 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 -3790.97288 178.29409 -2968.34913 -172.15066 2246.61298 1138.12224
Hartree 6036.41149 9716.09437 6525.45106 -301.02613 1145.93378 221.26066
E(xc) -2772.57609 -2774.17368 -2772.07722 1.01174 5.76201 4.91382
Local -10878.94744-18614.06767-12244.90556 500.31559 -3322.04928 -1279.20577
n-local -1259.80128 -1258.69137 -1257.85406 -8.26020 0.16076 -5.22698
augment 137.10640 139.37586 140.80526 -0.35973 2.29648 0.23058
Kinetic 11612.55672 11700.78497 11661.73234 -17.16907 -80.11665 -75.54692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4086945 -16.5690530 -19.3829299 2.3615313 -1.3999322 4.5476327
in kB -13.3102270 -10.8060737 -12.6412395 1.5401533 -0.9130136 2.9658939
external PRESSURE = -12.2525134 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.995E+01 0.404E+01 0.597E+02 0.217E-12 -.334E-12 0.104E-11 -.994E+01 -.405E+01 -.596E+02 -.220E-01 -.136E-01 -.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61882 6.01257 11.87834 0.003734 -0.014577 0.007934
0.30906 6.71832 12.47876 -0.002450 0.001098 -0.001537
0.39227 7.99169 11.89700 -0.005722 -0.004704 -0.000988
12.78179 8.10127 10.86606 0.001682 0.001430 0.005304
1.31218 8.93949 12.33069 -0.000005 -0.005333 -0.004371
2.12246 8.53070 13.38360 -0.000176 -0.006717 0.003490
2.04929 7.25005 0.48020 -0.000672 0.005332 -0.003184
1.14804 6.29186 0.03234 -0.007405 -0.004093 0.003013
2.89370 7.22782 1.70221 0.005756 0.003949 0.000686
3.01238 9.36667 0.75338 0.001079 -0.002258 0.003753
3.65667 9.13223 3.12249 0.001752 0.003578 0.003603
4.59491 10.15413 3.25592 -0.000223 -0.001195 0.001408
4.68614 10.87228 4.44991 -0.010424 -0.008198 0.000574
3.83282 10.54707 5.50262 -0.000353 -0.005693 -0.019455
2.89978 9.51013 5.37642 0.004706 0.003799 -0.000181
2.81145 8.80307 4.19149 -0.002957 0.005047 0.001963
4.47748 12.35260 7.02002 -0.000136 0.001204 -0.000317
5.86541 12.45459 7.06016 0.006458 -0.010273 0.003727
6.44351 0.04412 7.64060 0.004021 0.001888 -0.000873
5.62967 1.05041 8.16340 0.002435 0.011422 0.002233
4.23742 0.95579 8.07976 0.003944 0.001711 -0.002327
3.66706 13.37380 7.50278 -0.001725 0.001006 0.007172
7.17902 2.07919 9.86236 0.000773 0.007020 0.010853
7.29983 3.45208 10.42519 0.008953 0.009287 0.013156
6.34575 4.26493 9.80541 0.003091 0.007651 0.001780
5.65941 3.46349 8.77027 0.001363 0.006408 -0.001830
6.14790 5.60002 10.14366 -0.000831 0.003019 0.000144
7.02122 6.08684 11.10807 -0.003736 -0.003811 -0.010650
7.99531 5.28195 11.70420 -0.002580 0.001410 -0.001499
8.15971 3.93391 11.40666 0.000859 -0.005663 -0.002797
8.85038 6.14072 12.55148 0.003494 0.004448 0.006911
7.21895 7.48359 11.57740 0.001024 0.002092 -0.004409
9.27226 8.60040 12.53409 -0.009286 -0.001080 0.003974
10.26582 8.54773 0.04751 0.001751 0.007174 -0.008214
11.25215 9.52427 0.08418 0.005086 0.001728 -0.003166
11.22697 10.57647 12.64285 0.004816 0.003172 0.001229
10.19958 10.67444 11.70497 0.010729 0.001767 0.000349
9.22377 9.68528 11.64398 0.010401 0.003631 -0.008619
12.57725 12.02429 0.42285 0.000779 -0.000623 0.002557
0.44597 12.15320 0.79861 0.009782 0.003112 0.001474
0.76573 12.55450 2.10130 0.004258 0.002009 0.002612
13.20605 12.86056 2.99169 -0.001371 -0.005204 0.000145
11.87184 12.83814 2.56166 0.003223 0.004968 -0.002765
11.55215 12.40641 1.29048 0.001266 0.003050 0.004143
12.55330 12.38182 5.28621 -0.001933 0.004981 0.010474
12.60693 13.09869 6.56588 -0.000730 0.001050 0.000895
0.18955 0.48132 6.49855 -0.003628 0.001412 0.002560
0.67414 0.52932 5.07469 0.002531 0.005456 0.000942
0.60694 1.17595 7.63103 -0.008153 -0.006433 0.003426
13.30780 0.97295 8.78020 0.005691 -0.003177 -0.002919
12.14597 0.20604 8.75909 0.003742 0.005141 0.002729
11.78335 12.95854 7.67147 -0.008511 -0.009790 -0.005659
11.45491 0.30876 10.05729 0.009898 0.007268 -0.008564
0.04159 1.49962 10.19317 0.003282 -0.008558 0.001182
11.91901 1.48215 12.21215 -0.000778 0.005280 -0.006894
10.56846 1.49603 12.60855 0.003549 0.000217 -0.002244
10.20068 1.94517 0.40528 -0.001317 -0.002361 -0.005569
11.17062 2.41204 1.29389 -0.000407 0.002878 -0.002262
12.51698 2.37460 0.92225 -0.003124 -0.001316 -0.000959
12.89265 1.90190 13.13810 -0.003714 0.000766 0.001315
9.77435 3.41094 3.05451 -0.002140 -0.004063 0.002685
8.82483 4.05919 2.25724 -0.000312 0.003020 -0.007845
7.76132 4.74304 2.85413 0.004584 -0.000531 -0.004009
7.63548 4.78389 4.24127 -0.006708 -0.003307 -0.002133
8.57998 4.11800 5.03549 0.000743 0.004120 0.002508
9.63757 3.43204 4.45103 0.000110 -0.000223 0.004048
5.40205 5.41224 5.41179 -0.015069 -0.002859 0.006490
5.12594 6.55530 6.35791 -0.002469 -0.001087 0.001599
6.23525 7.40949 6.34604 0.003511 -0.002629 -0.003482
7.18202 6.91559 5.32165 -0.003533 0.016095 0.007533
6.37859 8.49466 7.20794 0.001366 -0.004666 -0.001222
5.30789 8.70674 8.06517 0.002663 -0.007315 -0.012711
4.15469 7.92037 8.02855 -0.004683 0.004529 0.004978
4.03218 6.81159 7.18690 -0.001223 -0.002603 -0.010498
3.15113 8.54962 8.93582 -0.003603 -0.003126 0.001786
5.10814 9.81223 9.03278 -0.008771 -0.001037 -0.003610
3.04615 10.84584 10.00305 0.008718 -0.005199 -0.002494
1.68209 11.00387 9.73321 0.007736 -0.001636 0.003450
1.01712 12.17665 10.08345 -0.011675 -0.007682 -0.003726
1.72288 13.25663 10.62220 -0.001982 -0.007091 -0.005236
3.05295 13.05559 11.00705 -0.006835 0.000053 -0.000339
3.70707 11.85612 10.72434 0.000357 0.002876 0.004757
1.50051 3.64214 10.03121 0.004443 -0.001027 -0.006714
0.09633 3.07461 10.19292 0.007066 0.006752 -0.004556
12.56831 3.60901 9.21010 -0.002403 -0.003603 0.004426
12.96276 4.32923 8.13372 -0.008248 -0.001222 0.002883
0.90049 4.54853 7.84948 0.000806 -0.003310 0.006455
1.86050 4.19217 8.73282 0.002427 -0.003495 0.009089
11.07975 5.90698 7.93554 0.007375 -0.015106 -0.002367
10.87253 7.03590 7.02271 -0.004682 0.005321 -0.004333
11.51402 6.75132 5.80833 -0.003268 0.004835 -0.006423
12.29683 5.50299 5.98968 0.000881 -0.003593 0.001082
11.38835 7.57902 4.69505 -0.001234 0.000276 -0.005995
10.63155 8.72637 4.91195 0.007873 -0.009271 0.002783
10.10974 9.05696 6.16442 0.002521 -0.009389 0.008888
10.18899 8.21873 7.26487 0.000908 0.003050 0.005884
9.33236 10.30538 6.04108 -0.008423 -0.001852 0.015393
10.09997 9.71215 3.93446 -0.004992 0.004211 0.006236
8.61800 11.74286 4.15896 -0.001711 0.011875 0.002938
7.82432 11.63527 3.01237 0.007735 0.004048 0.015525
7.03899 12.71178 2.59769 -0.004359 -0.006836 -0.008488
7.04986 0.36218 3.34215 0.000080 0.001254 0.001132
7.88769 0.48285 4.45625 0.000922 -0.003135 0.002432
8.67123 12.95492 4.86059 0.011091 -0.003227 0.005953
5.60103 1.72681 1.95029 0.001485 -0.004406 -0.010228
4.41827 2.46260 2.06709 0.013913 -0.003782 -0.004939
3.76726 2.87744 0.90824 0.001459 0.003016 -0.002132
4.27751 2.55297 13.11797 -0.007888 -0.004874 0.003455
5.45525 1.81091 13.02551 -0.008467 0.005689 -0.000375
6.13693 1.40386 0.70123 -0.014415 0.011499 0.009997
12.07488 6.90159 10.96165 0.007178 0.010337 0.000198
3.39116 8.54814 1.85326 -0.001348 -0.004917 -0.008205
6.18675 2.16192 8.85094 0.002127 0.000635 0.002728
8.41673 7.47790 12.33674 -0.006304 -0.006040 0.002028
13.38606 13.07716 4.38990 0.000125 -0.003429 0.000467
12.27702 1.06305 10.89566 -0.001465 -0.003154 0.002301
6.71411 5.66300 4.90327 -0.008712 0.006950 0.003710
3.75054 9.72040 9.46886 -0.003108 -0.002945 -0.004985
12.04407 5.06965 7.33648 -0.004659 -0.004861 0.007434
9.30830 10.62144 4.67922 -0.002625 -0.003280 -0.019340
3.79807 11.17730 6.72110 0.010564 0.011669 0.004824
12.20162 4.88744 12.12275 0.002640 0.001277 -0.000047
12.53186 9.00631 10.08241 0.004965 -0.008859 0.003090
3.09169 6.30225 2.47457 -0.002032 0.009330 -0.000933
3.31878 10.53939 0.60746 0.002044 0.004899 -0.002365
12.25382 11.52369 12.63943 -0.007102 -0.005533 -0.002511
7.75955 1.06548 10.21042 0.000759 -0.012610 0.001925
4.80874 3.83850 7.97474 0.004740 -0.003572 -0.001986
9.76720 5.78304 13.27380 -0.006508 0.003456 -0.004999
6.51208 8.45398 11.34906 0.007457 0.004374 0.005399
10.92050 2.79343 2.60469 -0.001206 0.001441 -0.001226
11.94292 11.34869 5.04639 0.000955 -0.003860 -0.001952
1.50674 1.26187 4.57234 -0.001913 -0.004271 -0.000521
10.35196 13.37273 10.31510 -0.007508 -0.001791 -0.005508
2.27460 3.69941 10.99322 0.003963 -0.002424 -0.007313
1.22755 1.01032 10.82785 -0.011487 -0.005893 -0.005228
4.70107 4.46481 5.12331 0.000853 -0.003441 -0.006778
8.18035 7.47168 4.88468 -0.005528 -0.004090 0.002944
2.01269 8.14926 9.15034 0.006229 0.001458 -0.002561
5.91908 10.65596 9.36661 0.000870 0.002153 0.003238
6.23202 1.44136 3.14851 0.005834 -0.004732 -0.011115
10.52863 5.69831 9.01521 0.004624 0.000436 -0.004647
13.04051 4.93836 5.20697 -0.001170 -0.006036 0.002698
8.77510 10.92136 6.94648 0.002357 0.002843 0.000214
10.24410 9.73334 2.72708 -0.001906 0.002156 -0.007340
1.35251 9.94469 11.91670 0.003817 0.003639 0.001298
1.05497 5.30660 0.48970 0.000379 -0.003396 0.007498
5.22982 10.41706 2.41199 -0.007324 -0.001251 0.013662
5.39907 11.68926 4.53860 0.011438 0.013753 0.008372
2.22439 9.30023 6.20574 -0.013930 -0.003873 0.007981
2.06685 8.01464 4.08310 0.002287 0.004148 -0.005025
6.51091 11.64913 6.71750 0.002971 -0.003866 -0.000388
7.52676 0.09963 7.73713 -0.005239 0.005407 0.000465
3.60968 1.73446 8.50701 0.010150 0.004539 -0.003199
2.58977 13.23089 7.48960 -0.007432 -0.001658 0.001252
5.39238 6.21908 9.66200 0.005417 0.000885 0.001204
8.93552 3.32661 11.87340 -0.007053 0.000572 0.004036
10.28460 7.73871 0.76974 -0.000383 0.005278 0.001940
12.02142 9.48155 0.85344 0.003554 0.010382 0.005952
10.16010 11.52217 11.02411 0.002866 0.005129 -0.010552
8.42800 9.77011 10.90499 0.004364 -0.005865 -0.004145
1.24215 11.88835 0.10307 0.005534 -0.000262 0.000522
1.80842 12.58483 2.41993 -0.008862 0.000913 0.001862
11.07498 13.13492 3.24365 0.007618 -0.003478 -0.009097
10.51251 12.33834 0.97380 -0.002077 0.000659 -0.007348
1.47046 1.83878 7.59936 0.002937 -0.001147 -0.000184
10.92361 12.28672 7.70480 -0.001396 0.004233 -0.002263
9.80299 1.12147 11.93128 -0.004542 0.004922 0.001305
9.15164 1.90805 0.69715 -0.005746 0.002420 0.005665
13.27463 2.69384 1.63983 -0.001069 -0.001781 -0.000859
0.48111 1.86202 12.88658 -0.008735 -0.001260 -0.003801
8.95154 4.09781 1.17863 -0.002099 -0.001668 -0.004524
7.04413 5.28040 2.23183 -0.002098 0.000593 0.000519
8.49363 4.16315 6.12373 -0.000534 -0.000101 -0.005708
10.38785 2.92674 5.06098 0.002892 -0.003944 -0.000985
7.25224 9.14596 7.21445 -0.000843 0.004109 0.001348
3.13757 6.19277 7.17199 -0.002425 -0.000172 -0.000470
1.10447 10.20364 9.27719 -0.003122 0.000739 0.003812
13.41874 12.20121 9.92163 -0.003695 0.006175 0.002088
3.58553 0.31913 11.51918 0.004215 0.004244 0.005519
4.74739 11.73831 11.01576 -0.008540 -0.012769 -0.007479
13.24239 3.37827 11.20360 0.000320 0.006013 0.009631
11.51196 3.44408 9.41908 0.002486 0.005528 -0.001000
1.17036 5.03255 6.91095 0.001983 0.000899 -0.014282
2.91321 4.40297 8.54832 0.000461 -0.004961 -0.005426
11.81951 7.32976 3.72474 -0.002947 -0.000821 0.004410
9.73943 8.46257 8.22803 0.000297 0.000310 -0.005992
7.79529 10.69611 2.46043 0.002601 -0.000340 0.001402
6.38414 12.59797 1.73480 0.005558 0.007758 0.005891
7.87800 1.42072 5.00779 0.008361 0.003593 0.006166
9.29956 13.04779 5.74459 -0.004247 -0.010478 -0.008897
4.04269 2.71329 3.06006 -0.000192 0.008100 0.005447
2.85270 3.46669 0.99528 0.006372 -0.000179 -0.000606
5.86154 1.53023 12.05319 -0.006223 0.000376 0.009271
7.06915 0.84753 0.61468 0.002654 -0.002791 -0.001319
11.29124 6.64636 10.35189 0.002419 -0.007556 0.002124
3.75179 2.88072 12.22299 -0.002142 -0.005514 0.003285
-----------------------------------------------------------------------------------
total drift: -0.017400 -0.027851 0.038212
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6412284335 eV
energy without entropy= -1428.6901033846 energy(sigma->0) = -1428.65752008
d Force = 0.4126988E-03[ 0.226E-03, 0.599E-03] d Energy = 0.4284130E-03-0.157E-04
d Force =-0.3353041E+00[-0.336E+00,-0.335E+00] d Ewald =-0.3353038E+00-0.293E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000428 1 .order -0.000413 -0.000599 -0.000226
(g-gl).g = 0.140E-02 g.g = 0.175E-02 gl.gl = 0.223E-02
g(Force) = 0.175E-02 g(Stress)= 0.000E+00 ortho = 0.324E-03
gamma = 0.62712
trial = 0.30685
opt step = 0.49289 (harmonic = 0.49289) maximal distance =0.00132467
next E = -1428.641281 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3094042E-04 (-0.3380668E-02)
number of electron 692.0000098 magnetization
augmentation part 29.5071111 magnetization
free energy = -0.142864126048E+04 energy without entropy= -0.142869013489E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6160797E-04 (-0.7644815E-04)
number of electron 692.0000098 magnetization
augmentation part 29.5071081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
0.9476
free energy = -0.142864132209E+04 energy without entropy= -0.142869021863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.4548652E-05 (-0.1886950E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5071081 magnetization
free energy = -0.142864131754E+04 energy without entropy= -0.142869021141E+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 -55.2441 3 -55.2620 4 -57.1728 5 -55.1086
6 -55.3124 7 -55.3284 8 -55.2115 9 -57.2512 10 -57.2719
11 -55.3602 12 -54.4463 13 -54.3251 14 -55.8760 15 -54.3751
16 -54.4955 17 -55.6860 18 -54.2634 19 -54.3664 20 -55.4121
21 -54.4194 22 -54.2566 23 -57.4348 24 -55.5412 25 -55.5364
26 -57.4729 27 -55.4389 28 -55.5452 29 -55.5140 30 -55.3624
31 -57.4126 32 -57.4563 33 -55.3307 34 -54.1360 35 -54.0864
36 -55.4451 37 -53.8942 38 -54.1548 39 -55.5874 40 -54.1530
41 -54.3226 42 -55.2707 43 -54.2839 44 -54.1431 45 -57.3201
46 -55.3477 47 -55.4281 48 -57.3129 49 -55.2964 50 -55.4972
51 -55.2717 52 -55.2174 53 -56.9593 54 -57.5064 55 -55.3859
56 -54.2162 57 -54.3056 58 -55.7157 59 -54.1907 60 -54.2886
61 -55.9935 62 -54.4013 63 -54.5742 64 -55.4183 65 -54.6773
66 -54.5199 67 -57.2323 68 -55.4051 69 -55.4024 70 -57.2920
71 -55.2417 72 -55.3457 73 -55.3965 74 -55.3261 75 -57.3343
76 -57.1815 77 -55.3254 78 -54.1888 79 -54.2402 80 -55.7639
81 -54.1499 82 -54.2017 83 -56.4643 84 -55.0504 85 -55.0466
86 -56.0596 87 -55.1924 88 -54.6317 89 -57.8846 90 -55.6137
91 -55.6175 92 -57.7286 93 -55.4249 94 -55.4535 95 -55.4361
96 -55.4151 97 -57.3582 98 -57.3068 99 -55.4615 100 -54.5593
101 -54.4460 102 -55.8783 103 -54.3281 104 -54.5359 105 -55.4742
106 -53.8025 107 -53.8655 108 -53.6646 109 -53.9929 110 -54.0607
111 -70.2750 112 -70.6286 113 -70.9177 114 -70.8839 115 -70.6995
116 -70.5744 117 -70.6084 118 -70.7026 119 -71.1987 120 -70.8080
121 -77.2700 122 -75.8432 123 -75.8178 124 -75.9517 125 -76.0093
126 -76.8730 127 -76.1083 128 -76.1942 129 -76.1513 130 -76.1606
131 -77.3087 132 -76.0985 133 -75.9477 134 -75.5428 135 -75.7650
136 -77.1917 137 -75.8616 138 -76.0234 139 -76.0163 140 -75.8897
141 -77.1457 142 -76.7038 143 -76.4521 144 -76.0692 145 -75.9985
146 -37.9654 147 -38.1191 148 -37.6290 149 -37.6439 150 -37.7643
151 -37.7727 152 -37.4758 153 -37.5158 154 -37.7536 155 -37.6580
156 -38.4104 157 -38.2221 158 -37.2948 159 -37.4212 160 -36.9715
161 -37.2918 162 -37.3429 163 -37.4316 164 -37.5842 165 -37.4522
166 -38.2996 167 -38.1322 168 -37.2504 169 -37.7264 170 -37.4161
171 -37.4432 172 -37.6334 173 -37.7333 174 -38.0366 175 -37.8693
176 -38.1795 177 -38.2713 178 -37.2821 179 -37.6911 180 -37.3854
181 -37.2115 182 -37.8905 183 -38.1195 184 -38.1973 185 -37.7477
186 -38.3371 187 -38.3702 188 -37.7162 189 -37.7559 190 -37.6123
191 -37.8233 192 -36.9029 193 -37.0550 194 -37.3415 195 -37.5913
196 -39.8519 197 -36.8208
E-fermi : -0.4034 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9915 2.00000
2 -22.6687 2.00000
3 -22.6607 2.00000
4 -22.6303 2.00000
5 -22.6171 2.00000
6 -22.5781 2.00000
7 -22.5673 2.00000
8 -22.5388 2.00000
9 -22.4697 2.00000
10 -22.4471 2.00000
11 -22.4042 2.00000
12 -22.3995 2.00000
13 -22.3510 2.00000
14 -22.2938 2.00000
15 -22.2235 2.00000
16 -22.1082 2.00000
17 -22.0888 2.00000
18 -21.9831 2.00000
19 -21.9348 2.00000
20 -21.9002 2.00000
21 -21.8843 2.00000
22 -21.8658 2.00000
23 -21.8045 2.00000
24 -21.7390 2.00000
25 -21.5023 2.00000
26 -20.2776 2.00000
27 -19.9589 2.00000
28 -19.8930 2.00000
29 -19.8781 2.00000
30 -19.7755 2.00000
31 -19.7375 2.00000
32 -19.7353 2.00000
33 -19.6946 2.00000
34 -19.6492 2.00000
35 -19.3834 2.00000
36 -18.1667 2.00000
37 -18.1062 2.00000
38 -17.9778 2.00000
39 -17.9317 2.00000
40 -17.7566 2.00000
41 -17.2855 2.00000
42 -17.1348 2.00000
43 -17.1191 2.00000
44 -16.9799 2.00000
45 -16.9075 2.00000
46 -16.8488 2.00000
47 -16.7667 2.00000
48 -16.6909 2.00000
49 -16.5944 2.00000
50 -16.4057 2.00000
51 -16.0255 2.00000
52 -15.9590 2.00000
53 -15.8622 2.00000
54 -15.7564 2.00000
55 -15.6261 2.00000
56 -15.3681 2.00000
57 -15.2764 2.00000
58 -15.2551 2.00000
59 -15.0677 2.00000
60 -15.0123 2.00000
61 -14.9929 2.00000
62 -14.7855 2.00000
63 -14.7555 2.00000
64 -14.7266 2.00000
65 -14.4246 2.00000
66 -14.3418 2.00000
67 -14.2908 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 -3791.31918 178.08331 -2967.58840 -171.82363 2246.45115 1138.90656
Hartree 6036.38007 9716.05045 6525.73497 -300.83755 1145.79556 221.64862
E(xc) -2772.57489 -2774.17219 -2772.07240 1.01234 5.76179 4.91541
Local -10878.61877-18613.83831-12245.88797 499.81379 -3321.74316 -1280.30707
n-local -1259.78646 -1258.67876 -1257.85915 -8.26123 0.16172 -5.23118
augment 137.10752 139.37603 140.80473 -0.35988 2.29567 0.22921
Kinetic 11612.54859 11700.77952 11661.67613 -17.18970 -80.10752 -75.59904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4487496 -16.5855780 -19.3777011 2.3541297 -1.3847962 4.5625096
in kB -13.3363502 -10.8168510 -12.6378294 1.5353261 -0.9031421 2.9755964
external PRESSURE = -12.2636769 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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-.210E+01 0.380E+02 -.617E+02 0.222E+01 -.425E+02 0.657E+02 -.114E+00 0.449E+01 -.398E+01 -.135E-03 0.405E-03 -.870E-04
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0.319E+02 -.254E+02 0.335E+02 -.322E+02 0.301E+02 -.372E+02 0.253E+00 -.469E+01 0.372E+01 -.736E-03 0.392E-03 0.553E-03
0.404E+02 -.272E+02 0.350E+02 -.448E+02 0.278E+02 -.390E+02 0.435E+01 -.562E+00 0.396E+01 -.634E-03 0.370E-03 0.864E-03
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0.454E+02 -.289E+02 -.231E+02 -.497E+02 0.305E+02 0.266E+02 0.431E+01 -.158E+01 -.357E+01 -.146E-03 -.240E-03 0.136E-03
0.752E+02 -.216E+01 0.977E+01 -.808E+02 0.179E+01 -.114E+02 0.559E+01 0.372E+00 0.167E+01 -.212E-03 -.396E-03 0.364E-03
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0.481E+02 0.329E+02 -.633E+01 -.528E+02 -.365E+02 0.656E+01 0.466E+01 0.364E+01 -.238E+00 0.733E-04 -.168E-03 0.226E-03
0.651E+02 0.179E+02 0.125E+02 -.693E+02 -.201E+02 -.163E+02 0.417E+01 0.218E+01 0.375E+01 -.101E-03 -.519E-03 -.316E-03
0.652E+02 0.121E+02 -.873E+01 -.707E+02 -.123E+02 0.103E+02 0.557E+01 0.226E+00 -.154E+01 0.317E-04 -.322E-03 0.470E-03
-.623E+02 -.321E+02 -.495E+02 0.663E+02 0.337E+02 0.533E+02 -.402E+01 -.168E+01 -.384E+01 -.412E-05 -.127E-03 -.810E-04
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0.116E+02 -.738E+01 0.424E+02 -.109E+02 0.768E+01 -.483E+02 -.737E+00 -.307E+00 0.588E+01 0.192E-03 -.539E-04 0.477E-03
0.484E+02 -.340E+02 0.473E+02 -.523E+02 0.369E+02 -.507E+02 0.384E+01 -.284E+01 0.330E+01 0.250E-03 0.601E-04 0.113E-03
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0.554E+02 0.321E+02 0.177E+02 -.603E+02 -.355E+02 -.178E+02 0.485E+01 0.338E+01 0.870E-01 0.139E-03 -.238E-03 0.255E-03
0.416E+02 0.311E+02 0.383E+02 -.449E+02 -.356E+02 -.408E+02 0.324E+01 0.444E+01 0.242E+01 0.101E-03 0.279E-03 0.172E-03
0.478E+02 0.298E+02 0.110E+02 -.537E+02 -.298E+02 -.119E+02 0.588E+01 0.261E-01 0.841E+00 0.401E-04 0.492E-04 0.363E-04
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0.589E+01 -.263E+02 -.579E+02 -.756E+01 0.280E+02 0.631E+02 0.167E+01 -.168E+01 -.518E+01 0.327E-04 0.396E-04 0.918E-04
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0.241E+02 -.179E+02 -.567E+02 -.265E+02 0.193E+02 0.619E+02 0.240E+01 -.137E+01 -.522E+01 -.231E-03 0.139E-03 0.314E-04
0.230E+02 0.500E+02 0.552E+02 -.231E+02 -.550E+02 -.582E+02 0.943E-01 0.504E+01 0.299E+01 0.434E-03 0.248E-03 -.291E-03
0.381E+02 0.214E+02 0.617E+02 -.417E+02 -.221E+02 -.663E+02 0.352E+01 0.623E+00 0.463E+01 0.264E-03 -.163E-03 0.667E-04
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-.273E+02 -.339E+02 -.468E+02 0.306E+02 0.344E+02 0.515E+02 -.332E+01 -.486E+00 -.478E+01 -.406E-04 0.319E-03 -.225E-03
0.377E+02 -.162E+02 -.446E+02 -.397E+02 0.176E+02 0.499E+02 0.202E+01 -.138E+01 -.537E+01 -.422E-03 -.247E-03 0.724E-04
0.442E+02 -.301E+02 -.178E+02 -.490E+02 0.333E+02 0.183E+02 0.480E+01 -.312E+01 -.484E+00 -.117E-03 -.752E-04 -.723E-03
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-.395E+02 0.364E+02 0.211E+02 0.444E+02 -.393E+02 -.217E+02 -.493E+01 0.296E+01 0.521E+00 0.340E-03 -.261E-03 0.182E-03
0.554E+02 0.313E+01 0.312E+02 -.610E+02 -.499E+01 -.355E+02 0.558E+01 0.186E+01 0.431E+01 -.200E-03 0.726E-03 0.129E-03
0.103E+02 -.188E+02 0.170E+02 -.133E+02 0.206E+02 -.218E+02 0.294E+01 -.184E+01 0.483E+01 0.382E-03 0.267E-03 -.292E-03
-----------------------------------------------------------------------------------------------
0.999E+01 0.401E+01 0.597E+02 -.231E-13 -.863E-12 -.622E-12 -.100E+02 -.403E+01 -.597E+02 0.173E-01 -.447E-02 0.330E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61899 6.01244 11.87854 -0.001528 -0.024312 0.008188
0.30920 6.71816 12.47901 -0.005220 0.004459 -0.004479
0.39234 7.99152 11.89714 -0.003242 -0.003998 0.000946
12.78190 8.10110 10.86621 0.002194 -0.002746 0.005483
1.31233 8.93934 12.33080 -0.002160 -0.001931 -0.007454
2.12255 8.53072 13.38375 -0.000414 -0.007912 0.002564
2.04933 7.25011 0.48039 0.001423 0.006168 0.000063
1.14812 6.29189 0.03267 -0.008249 -0.006070 0.003645
2.89369 7.22802 1.70244 0.006868 0.002298 0.004417
3.01244 9.36682 0.75344 -0.001052 -0.011686 0.005822
3.65663 9.13243 3.12250 0.003176 0.006612 0.007057
4.59490 10.15427 3.25602 0.002670 0.000957 -0.000261
4.68638 10.87251 4.44991 -0.023073 -0.016894 0.008206
3.83285 10.54727 5.50282 0.001243 -0.012003 -0.034468
2.89958 9.51026 5.37660 0.014409 0.011487 -0.007002
2.81140 8.80340 4.19145 -0.008559 0.003001 0.007031
4.47760 12.35274 7.02012 -0.001724 -0.001835 -0.001918
5.86554 12.45462 7.06029 0.007793 -0.011505 0.002700
6.44352 0.04424 7.64062 0.015107 0.001138 0.001248
5.62991 1.05058 8.16355 0.000208 0.011362 0.001086
4.23774 0.95596 8.07974 -0.007199 0.002757 -0.000236
3.66711 13.37392 7.50285 0.000921 0.001211 0.006941
7.17910 2.07912 9.86274 -0.005355 0.017357 0.007048
7.29986 3.45207 10.42542 0.009098 0.010972 0.013358
6.34589 4.26495 9.80542 0.004741 0.010994 0.005451
5.65967 3.46361 8.77035 -0.002577 0.006535 -0.007129
6.14807 5.60014 10.14358 -0.000069 -0.000356 -0.001881
7.02129 6.08696 11.10793 -0.000311 -0.005963 -0.008962
7.99528 5.28198 11.70423 -0.001573 0.005320 -0.000643
8.15973 3.93394 11.40685 -0.004148 -0.003738 -0.004713
8.85035 6.14086 12.55138 0.012422 0.001687 0.014535
7.21913 7.48371 11.57706 0.001286 0.002069 -0.002888
9.27228 8.60044 12.53388 -0.000857 0.001981 0.006131
10.26589 8.54781 0.04740 0.000613 0.007876 -0.006612
11.25227 9.52435 0.08426 0.001969 0.003714 -0.009238
11.22719 10.57642 12.64269 0.006469 0.006345 0.000557
10.19991 10.67446 11.70459 0.013967 -0.002603 0.002425
9.22420 9.68521 11.64357 0.007117 0.001626 -0.008380
12.57735 12.02429 0.42277 -0.001834 0.001116 0.004343
0.44597 12.15319 0.79863 0.015137 0.001884 -0.000860
0.76572 12.55444 2.10133 0.005050 0.000180 0.003227
13.20605 12.86040 2.99168 -0.000687 -0.003522 0.002320
11.87187 12.83818 2.56157 0.000431 0.003479 -0.003773
11.55218 12.40642 1.29037 0.000462 0.003778 0.004260
12.55313 12.38178 5.28615 0.002543 0.010104 0.014569
12.60683 13.09865 6.56591 0.001823 0.001989 -0.005233
0.18951 0.48128 6.49848 -0.004600 0.001370 0.006391
0.67413 0.52925 5.07476 0.004979 0.006889 -0.004677
0.60689 1.17592 7.63097 -0.009090 -0.007341 0.004906
13.30775 0.97286 8.78022 0.007714 -0.001531 -0.008244
12.14590 0.20608 8.75894 0.001823 0.006841 0.009152
11.78328 12.95862 7.67141 -0.011590 -0.011916 -0.006198
11.45462 0.30882 10.05714 0.028286 0.015296 -0.011783
0.04156 1.49961 10.19302 0.001703 -0.008658 0.005776
11.91884 1.48228 12.21199 0.000457 0.003809 -0.007850
10.56831 1.49604 12.60837 0.000785 0.002910 0.000031
10.20047 1.94524 0.40509 -0.001469 -0.001311 -0.003956
11.17042 2.41218 1.29375 0.000291 0.001666 -0.004787
12.51679 2.37461 0.92215 -0.001619 -0.001144 -0.001183
12.89248 1.90186 13.13802 -0.003892 0.001859 0.001588
9.77425 3.41099 3.05440 -0.001948 -0.003962 0.002544
8.82469 4.05925 2.25714 0.000063 0.003529 -0.012363
7.76120 4.74315 2.85406 0.005091 -0.001804 -0.004971
7.63530 4.78386 4.24121 -0.008572 0.001108 -0.001330
8.57986 4.11817 5.03540 0.002687 0.000163 0.003218
9.63744 3.43213 4.45093 0.002772 -0.001352 0.004442
5.40182 5.41211 5.41179 -0.012945 0.001740 0.006558
5.12570 6.55526 6.35792 0.002569 0.000923 -0.000179
6.23506 7.40959 6.34616 0.003946 -0.010120 -0.010337
7.18187 6.91564 5.32176 -0.000964 0.016650 0.006443
6.37847 8.49469 7.20789 -0.006432 -0.006699 0.000907
5.30762 8.70669 8.06497 0.004607 -0.002161 -0.009135
4.15443 7.92037 8.02842 -0.001649 0.005684 0.003480
4.03200 6.81165 7.18677 -0.005780 -0.005988 -0.010433
3.15109 8.54959 8.93565 -0.022176 -0.005923 0.007366
5.10803 9.81236 9.03265 -0.016662 -0.014440 -0.010431
3.04607 10.84582 10.00299 0.004134 -0.005174 -0.003513
1.68190 11.00385 9.73311 0.010768 -0.004933 0.003110
1.01686 12.17651 10.08333 -0.010409 -0.005212 -0.002637
1.72269 13.25640 10.62205 -0.001869 0.003567 -0.001320
3.05279 13.05564 11.00699 -0.009255 -0.004430 -0.002424
3.70689 11.85618 10.72435 0.000396 -0.001866 0.001672
1.50077 3.64195 10.03105 -0.005608 -0.003933 -0.020438
0.09648 3.07446 10.19295 0.007899 0.009367 -0.011497
12.56847 3.60903 9.21015 -0.008544 -0.004431 0.005402
12.96281 4.32918 8.13365 -0.009799 -0.003957 0.006276
0.90037 4.54840 7.84927 0.008151 -0.005045 0.007705
1.86055 4.19191 8.73244 0.002565 -0.004017 0.010267
11.07979 5.90691 7.93547 0.004773 -0.017857 0.005835
10.87248 7.03584 7.02272 -0.002223 0.002649 -0.004830
11.51404 6.75117 5.80830 -0.007406 0.008831 -0.002853
12.29677 5.50294 5.98967 0.001535 -0.006439 0.001865
11.38833 7.57888 4.69508 -0.003883 0.005093 -0.004819
10.63151 8.72636 4.91197 0.011645 -0.016871 0.007618
10.10979 9.05681 6.16460 0.002518 -0.007406 0.002879
10.18900 8.21866 7.26507 0.004123 0.000586 -0.000076
9.33244 10.30511 6.04114 -0.020650 0.013627 0.032156
10.09999 9.71206 3.93447 -0.006969 0.003163 0.020317
8.61811 11.74281 4.15917 -0.005547 0.011902 -0.000179
7.82431 11.63528 3.01249 0.013232 -0.000004 0.019457
7.03918 12.71182 2.59775 -0.006106 -0.008711 -0.011034
7.05018 0.36208 3.34219 -0.004459 0.012568 0.001845
7.88794 0.48281 4.45635 -0.000294 -0.001618 0.002293
8.67136 12.95489 4.86080 0.011952 -0.008037 0.004878
5.60127 1.72679 1.95051 -0.002675 -0.001643 -0.024723
4.41840 2.46275 2.06738 0.024613 -0.009542 -0.014706
3.76742 2.87746 0.90851 -0.003467 0.005412 -0.002016
4.27729 2.55287 13.11811 -0.005327 -0.006537 0.010523
5.45498 1.81081 13.02562 -0.004168 0.001593 -0.004004
6.13705 1.40368 0.70109 -0.029515 0.020258 0.021386
12.07505 6.90136 10.96168 0.009196 0.007012 0.004163
3.39123 8.54836 1.85341 -0.003720 -0.008058 -0.013498
6.18699 2.16206 8.85117 0.000183 -0.003788 -0.000766
8.41680 7.47804 12.33655 -0.007118 -0.009099 0.000574
13.38605 13.07712 4.38993 -0.001925 -0.005421 -0.000466
12.27693 1.06314 10.89552 -0.005406 -0.004276 0.001834
6.71390 5.66304 4.90332 -0.007229 0.005565 0.002340
3.75045 9.72031 9.46867 -0.005632 0.002537 -0.001284
12.04416 5.06949 7.33645 -0.010829 0.000578 0.007493
9.30829 10.62129 4.67938 -0.003614 -0.001622 -0.019608
3.79821 11.17734 6.72098 0.011442 0.019163 0.015552
12.20176 4.88715 12.12300 0.007184 0.011038 -0.001334
12.53198 9.00596 10.08246 0.004894 -0.005348 0.000404
3.09157 6.30258 2.47507 -0.003495 0.012202 -0.002273
3.31874 10.53942 0.60748 0.004172 0.013469 -0.003474
12.25407 11.52384 12.63935 -0.010515 -0.009732 -0.003822
7.75941 1.06548 10.21085 0.004275 -0.020272 0.006320
4.80903 3.83862 7.97463 0.009730 -0.004930 0.001033
9.76727 5.78321 13.27387 -0.014517 0.006767 -0.011438
6.51229 8.45412 11.34869 0.008403 0.005130 0.003094
10.92046 2.79347 2.60453 -0.004502 0.003396 0.001197
11.94285 11.34868 5.04639 -0.002104 -0.007723 -0.003466
1.50678 1.26176 4.57226 -0.003897 -0.006590 0.001904
10.35189 13.37291 10.31494 -0.020623 -0.006540 -0.003335
2.27490 3.69899 10.99273 0.015016 -0.002933 0.002861
1.22735 1.01039 10.82786 -0.008168 -0.014576 -0.006350
4.70088 4.46474 5.12315 0.000509 -0.003023 -0.006787
8.18035 7.47170 4.88486 -0.009570 -0.006345 0.005446
2.01239 8.14930 9.15037 0.020549 0.005854 -0.006083
5.91884 10.65599 9.36641 0.007637 0.010615 0.005597
6.23229 1.44157 3.14839 0.014982 -0.013211 -0.002924
10.52863 5.69826 9.01527 0.007988 0.001165 -0.011027
13.04029 4.93822 5.20692 0.000356 -0.007511 0.000102
8.77504 10.92135 6.94676 0.012813 -0.009390 -0.015656
10.24406 9.73320 2.72729 -0.000511 0.002825 -0.021140
1.35266 9.94460 11.91671 0.003638 0.000695 0.002340
1.05498 5.30664 0.49007 0.000862 -0.002888 0.007988
5.22982 10.41718 2.41208 -0.007424 -0.001585 0.013628
5.39913 11.68939 4.53871 0.015388 0.017626 0.008162
2.22421 9.30056 6.20582 -0.016406 -0.005270 0.010300
2.06663 8.01504 4.08312 0.003696 0.005347 -0.005757
6.51123 11.64910 6.71768 -0.000155 -0.000506 0.001071
7.52694 0.09976 7.73732 -0.010764 0.004686 -0.000516
3.60968 1.73456 8.50702 0.014185 0.002045 -0.004738
2.58973 13.23094 7.48960 -0.003911 -0.000338 0.001785
5.39279 6.21933 9.66185 0.003623 0.001414 -0.000296
8.93532 3.32665 11.87363 -0.003327 -0.001620 0.006454
10.28454 7.73906 0.76996 -0.000990 0.004846 0.000981
12.02142 9.48182 0.85360 0.003973 0.009742 0.006917
10.16048 11.52206 11.02361 0.003359 0.005500 -0.010647
8.42832 9.76986 10.90466 0.005405 -0.005018 -0.005113
1.24226 11.88826 0.10308 0.002983 0.000717 0.002762
1.80839 12.58460 2.42003 -0.008857 0.001139 0.001783
11.07491 13.13492 3.24353 0.008797 -0.003437 -0.009517
10.51247 12.33841 0.97361 0.000564 0.000869 -0.006543
1.47046 1.83870 7.59931 0.002763 -0.001089 -0.000069
10.92350 12.28682 7.70478 -0.001142 0.004656 -0.002412
9.80273 1.12157 11.93122 -0.004485 0.004483 0.000330
9.15140 1.90818 0.69705 -0.004152 0.002200 0.004599
13.27451 2.69379 1.63977 -0.002241 -0.002197 -0.001593
0.48092 1.86192 12.88647 -0.008548 -0.001312 -0.003487
8.95137 4.09786 1.17834 -0.002693 -0.001674 0.001506
7.04396 5.28037 2.23175 -0.002540 0.001229 0.000432
8.49356 4.16313 6.12365 -0.000943 0.000641 -0.005489
10.38785 2.92670 5.06084 0.000039 -0.001829 -0.002411
7.25187 9.14598 7.21450 0.004844 0.007819 0.001054
3.13746 6.19270 7.17185 -0.002255 0.000677 -0.000262
1.10424 10.20365 9.27714 -0.002574 -0.000038 0.003607
13.41849 12.20120 9.92158 -0.003887 0.005496 0.001933
3.58542 0.31906 11.51905 0.004456 0.007066 0.006807
4.74720 11.73816 11.01560 -0.006988 -0.011636 -0.006168
13.24272 3.37820 11.20354 -0.000799 0.006378 0.012814
11.51194 3.44410 9.41923 0.008265 0.006602 -0.002066
1.17025 5.03239 6.91077 0.002052 0.001463 -0.015614
2.91331 4.40271 8.54790 -0.001421 -0.005621 -0.005905
11.81955 7.32965 3.72489 -0.001919 -0.001461 0.001437
9.73955 8.46252 8.22810 -0.001692 0.001102 -0.001349
7.79527 10.69604 2.46056 0.002405 0.001423 0.002520
6.38427 12.59797 1.73487 0.006162 0.008398 0.006673
7.87836 1.42063 5.00799 0.007780 0.003811 0.005266
9.29969 13.04758 5.74475 -0.003829 -0.009578 -0.007457
4.04318 2.71348 3.06019 -0.003628 0.010413 0.012756
2.85282 3.46675 0.99564 0.007854 -0.000879 -0.000609
5.86119 1.52996 12.05321 -0.007790 0.001265 0.011129
7.06900 0.84746 0.61459 0.010374 -0.007486 -0.003161
11.29138 6.64604 10.35197 0.002798 -0.007358 0.002066
3.75154 2.88052 12.22327 -0.004685 -0.004268 0.000040
-----------------------------------------------------------------------------------
total drift: -0.024246 -0.024004 0.025689
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6413175369 eV
energy without entropy= -1428.6902114074 energy(sigma->0) = -1428.65761549
d Force = 0.8310413E-04[ 0.291E-04, 0.137E-03] d Energy = 0.8910334E-04-0.600E-05
d Force =-0.2036425E+00[-0.204E+00,-0.204E+00] d Ewald =-0.2036430E+00 0.408E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2496861E-03 (-0.7520521E-02)
number of electron 692.0000099 magnetization
augmentation part 29.5071717 magnetization
free energy = -0.142864157177E+04 energy without entropy= -0.142869047412E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1213412E-03 (-0.1580973E-03)
number of electron 692.0000099 magnetization
augmentation part 29.5070885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9604
0.9604
free energy = -0.142864169311E+04 energy without entropy= -0.142869053592E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) : 0.8095740E-05 (-0.4506985E-05)
number of electron 692.0000099 magnetization
augmentation part 29.5070885 magnetization
free energy = -0.142864168502E+04 energy without entropy= -0.142869056640E+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 -55.2439 3 -55.2617 4 -57.1720 5 -55.1085
6 -55.3120 7 -55.3280 8 -55.2115 9 -57.2513 10 -57.2716
11 -55.3603 12 -54.4461 13 -54.3255 14 -55.8758 15 -54.3758
16 -54.4954 17 -55.6859 18 -54.2634 19 -54.3661 20 -55.4117
21 -54.4193 22 -54.2568 23 -57.4345 24 -55.5418 25 -55.5369
26 -57.4731 27 -55.4390 28 -55.5453 29 -55.5142 30 -55.3624
31 -57.4132 32 -57.4567 33 -55.3304 34 -54.1361 35 -54.0865
36 -55.4452 37 -53.8944 38 -54.1548 39 -55.5870 40 -54.1530
41 -54.3223 42 -55.2705 43 -54.2837 44 -54.1432 45 -57.3196
46 -55.3482 47 -55.4285 48 -57.3132 49 -55.2966 50 -55.4974
51 -55.2722 52 -55.2179 53 -56.9585 54 -57.5063 55 -55.3859
56 -54.2163 57 -54.3058 58 -55.7157 59 -54.1906 60 -54.2884
61 -55.9935 62 -54.4017 63 -54.5741 64 -55.4179 65 -54.6772
66 -54.5200 67 -57.2322 68 -55.4054 69 -55.4029 70 -57.2920
71 -55.2417 72 -55.3457 73 -55.3967 74 -55.3261 75 -57.3352
76 -57.1807 77 -55.3258 78 -54.1890 79 -54.2409 80 -55.7642
81 -54.1505 82 -54.2019 83 -56.4638 84 -55.0503 85 -55.0467
86 -56.0597 87 -55.1927 88 -54.6317 89 -57.8846 90 -55.6136
91 -55.6174 92 -57.7291 93 -55.4247 94 -55.4535 95 -55.4363
96 -55.4148 97 -57.3594 98 -57.3054 99 -55.4614 100 -54.5590
101 -54.4458 102 -55.8787 103 -54.3285 104 -54.5360 105 -55.4741
106 -53.8022 107 -53.8649 108 -53.6642 109 -53.9923 110 -54.0604
111 -70.2732 112 -70.6294 113 -70.9176 114 -70.8840 115 -70.6984
116 -70.5750 117 -70.6063 118 -70.7030 119 -71.1998 120 -70.8069
121 -77.2684 122 -75.8451 123 -75.8167 124 -75.9520 125 -76.0087
126 -76.8728 127 -76.1076 128 -76.1949 129 -76.1524 130 -76.1612
131 -77.3086 132 -76.0977 133 -75.9485 134 -75.5411 135 -75.7646
136 -77.1913 137 -75.8621 138 -76.0240 139 -76.0176 140 -75.8887
141 -77.1458 142 -76.7036 143 -76.4527 144 -76.0722 145 -75.9958
146 -37.9640 147 -38.1197 148 -37.6302 149 -37.6407 150 -37.7624
151 -37.7721 152 -37.4760 153 -37.5162 154 -37.7527 155 -37.6567
156 -38.4118 157 -38.2239 158 -37.2930 159 -37.4208 160 -36.9709
161 -37.2919 162 -37.3428 163 -37.4330 164 -37.5846 165 -37.4509
166 -38.2978 167 -38.1348 168 -37.2503 169 -37.7255 170 -37.4152
171 -37.4431 172 -37.6334 173 -37.7332 174 -38.0373 175 -37.8685
176 -38.1804 177 -38.2722 178 -37.2817 179 -37.6935 180 -37.3848
181 -37.2127 182 -37.8895 183 -38.1191 184 -38.1957 185 -37.7471
186 -38.3386 187 -38.3725 188 -37.7141 189 -37.7584 190 -37.6119
191 -37.8268 192 -36.9015 193 -37.0551 194 -37.3412 195 -37.5888
196 -39.8493 197 -36.8211
E-fermi : -0.4033 XC(G=0): -7.3472 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9924 2.00000
2 -22.6675 2.00000
3 -22.6608 2.00000
4 -22.6300 2.00000
5 -22.6170 2.00000
6 -22.5800 2.00000
7 -22.5674 2.00000
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120 -10.1079 2.00000
121 -10.0570 2.00000
122 -10.0073 2.00000
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127 -9.4758 2.00000
128 -9.4194 2.00000
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131 -9.1769 2.00000
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216 -5.9071 2.00000
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236 -5.4014 2.00000
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240 -5.3088 2.00000
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253 -4.9792 2.00000
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255 -4.9417 2.00000
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257 -4.8546 2.00000
258 -4.8434 2.00000
259 -4.8163 2.00000
260 -4.7841 2.00000
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262 -4.7404 2.00000
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264 -4.6421 2.00000
265 -4.6293 2.00000
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268 -4.4004 2.00000
269 -4.3445 2.00000
270 -4.3175 2.00000
271 -4.2978 2.00000
272 -4.1467 2.00000
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276 -3.9929 2.00000
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282 -3.5646 2.00000
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285 -3.4257 2.00000
286 -3.4118 2.00000
287 -3.2725 2.00000
288 -3.1378 2.00000
289 -3.0626 2.00000
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340 -1.3210 2.00000
341 -1.2122 2.00000
342 -0.9002 2.00248
343 -0.7291 2.04342
344 -0.6520 2.07081
345 -0.5623 1.97769
346 -0.5393 1.90560
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348 0.5853 -0.00000
349 0.7858 -0.00000
350 0.8449 -0.00000
351 1.0184 -0.00000
352 1.1486 -0.00000
353 1.5991 -0.00000
354 1.6222 -0.00000
355 1.7691 -0.00000
356 1.7930 -0.00000
357 1.8423 -0.00000
358 1.9082 -0.00000
359 1.9223 -0.00000
360 2.1145 -0.00000
361 2.1756 -0.00000
362 2.6792 -0.00000
363 2.9206 -0.00000
364 3.0159 -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
9.120 -4.354 -0.452 -0.032 -0.311 -0.106 -0.003 -0.069
-4.354 2.231 0.286 0.053 0.238 0.067 0.003 0.045
-0.452 0.286 1.888 -0.198 0.245 0.204 -0.039 0.035
-0.032 0.053 -0.198 1.398 0.209 -0.039 0.119 0.027
-0.311 0.238 0.245 0.209 1.524 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 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 -3791.40392 177.69615 -2966.55430 -171.58520 2246.25120 1139.60512
Hartree 6036.48725 9716.05255 6526.16463 -300.66682 1145.59642 222.27554
E(xc) -2772.57630 -2774.17384 -2772.06968 1.01273 5.76178 4.91622
Local -10878.65425-18613.53283-12247.26439 499.38896 -3321.32589 -1281.64284
n-local -1259.78161 -1258.66678 -1257.85714 -8.26003 0.16272 -5.22933
augment 137.10859 139.37658 140.80316 -0.35836 2.29448 0.22889
Kinetic 11612.54410 11700.82366 11661.63267 -17.18638 -80.12178 -75.60866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4617505 -16.6101346 -19.3306756 2.3448964 -1.3810818 4.5449371
in kB -13.3448292 -10.8328664 -12.6071601 1.5293042 -0.9007197 2.9641359
external PRESSURE = -12.2616186 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.505E+02 -.119E+02 -.774E+02 0.541E+02 0.131E+02 0.797E+02 -.352E+01 -.116E+01 -.227E+01 -.136E-02 0.160E-02 -.130E-02
-.575E+02 0.719E+02 -.958E+02 0.580E+02 -.725E+02 0.964E+02 -.514E+00 0.649E+00 -.585E+00 0.262E-03 0.425E-03 -.140E-02
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-----------------------------------------------------------------------------------------------
0.100E+02 0.395E+01 0.596E+02 0.538E-12 0.142E-12 -.101E-11 -.101E+02 -.398E+01 -.597E+02 0.207E-01 0.793E-02 0.858E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61921 6.01197 11.87892 0.001026 -0.006197 0.000778
0.30933 6.71798 12.47931 -0.005345 0.000103 -0.000747
0.39241 7.99123 11.89736 0.001933 0.001657 0.002768
12.78207 8.10082 10.86649 0.002258 -0.008751 0.004700
1.31251 8.93911 12.33086 -0.003359 0.000750 -0.007517
2.12268 8.53067 13.38399 -0.002156 -0.003426 -0.003459
2.04941 7.25026 0.48064 0.000809 -0.002546 0.004981
1.14813 6.29186 0.03319 -0.006235 -0.002312 0.001125
2.89375 7.22833 1.70281 0.003025 0.003094 -0.000104
3.01251 9.36689 0.75359 -0.000282 -0.005246 0.002119
3.65661 9.13279 3.12259 0.001248 0.004757 0.006275
4.59493 10.15448 3.25616 0.001523 0.000157 0.000590
4.68643 10.87265 4.45000 -0.014589 -0.007800 0.007531
3.83290 10.54742 5.50271 0.000091 -0.007952 -0.023142
2.89947 9.51058 5.37676 0.009596 0.010208 -0.005965
2.81123 8.80391 4.19147 -0.009163 0.001296 0.008370
4.47775 12.35290 7.02025 0.002730 -0.000795 -0.001774
5.86581 12.45452 7.06051 0.006759 -0.002744 0.004543
6.44370 0.04443 7.64067 0.013862 -0.000678 0.003211
5.63025 1.05096 8.16377 -0.001235 0.001544 -0.004630
4.23810 0.95623 8.07971 -0.012147 0.004431 0.003008
3.66720 13.37411 7.50302 0.002583 0.001139 0.005100
7.17915 2.07923 9.86337 -0.001494 0.005402 0.005912
7.30001 3.45217 10.42590 -0.000925 0.008165 0.002653
6.34613 4.26511 9.80550 0.005246 0.009632 0.006895
5.66000 3.46385 8.77038 0.001470 0.002633 -0.003756
6.14831 5.60031 10.14344 -0.001086 -0.004506 -0.005527
7.02138 6.08707 11.10764 0.008034 -0.003124 -0.000306
7.99522 5.28208 11.70426 0.001214 0.007177 0.000564
8.15972 3.93394 11.40708 -0.003733 0.005678 0.001486
8.85045 6.14108 12.55140 -0.000177 0.000744 0.004512
7.21939 7.48392 11.57654 0.000984 -0.002359 0.000296
9.27230 8.60052 12.53366 0.006817 0.006988 0.003435
10.26598 8.54801 0.04717 -0.000321 0.005027 0.000034
11.25247 9.52449 0.08428 0.001981 0.005031 -0.011026
11.22757 10.57642 12.64247 0.006426 0.007837 0.000192
10.20052 10.67446 11.70409 0.011324 -0.004462 -0.001792
9.22490 9.68513 11.64289 0.003683 -0.003168 -0.002710
12.57747 12.02430 0.42271 -0.000059 0.002024 0.003976
0.44614 12.15319 0.79866 0.012835 0.001067 -0.002205
0.76577 12.55436 2.10140 0.001733 -0.001790 0.001196
13.20603 12.86013 2.99169 -0.000007 0.000170 0.004461
11.87192 12.83828 2.56142 -0.000290 0.001082 -0.003919
11.55223 12.40647 1.29026 -0.002288 0.002949 0.000071
12.55291 12.38184 5.28623 0.003467 0.002518 0.006934
12.60671 13.09861 6.56590 0.000323 0.002190 -0.006096
0.18939 0.48125 6.49845 -0.004466 0.001269 0.006273
0.67418 0.52924 5.07480 -0.001258 0.000368 -0.005614
0.60671 1.17580 7.63094 0.000150 -0.003043 0.001983
13.30777 0.97271 8.78016 0.005024 0.000192 -0.007623
12.14583 0.20620 8.75882 -0.001907 0.001244 0.003846
11.78304 12.95860 7.67125 -0.005523 -0.004574 -0.002490
11.45453 0.30908 10.05679 0.011947 0.008650 -0.002176
0.04154 1.49950 10.19287 0.000710 -0.005378 0.006444
11.91861 1.48250 12.21168 -0.000386 0.001364 -0.004355
10.56810 1.49608 12.60813 -0.002415 0.004339 0.000312
10.20017 1.94534 0.40478 -0.002582 0.001275 0.001610
11.17013 2.41238 1.29351 -0.000326 -0.000853 -0.006132
12.51651 2.37461 0.92200 -0.000111 -0.000290 -0.000523
12.89219 1.90184 13.13792 -0.004143 0.002046 -0.001778
9.77408 3.41102 3.05428 -0.003947 -0.001085 -0.000800
8.82449 4.05938 2.25685 0.002688 0.001231 -0.008608
7.76108 4.74329 2.85392 0.002459 -0.002718 -0.004716
7.63495 4.78382 4.24110 -0.007046 0.006226 0.001400
8.57973 4.11841 5.03531 0.003398 -0.003752 -0.000624
9.63730 3.43224 4.45085 0.004605 -0.002199 0.002924
5.40136 5.41196 5.41186 -0.003928 0.007803 0.002999
5.12538 6.55522 6.35793 0.006069 0.000474 -0.003431
6.23483 7.40961 6.34620 0.001504 -0.012164 -0.010832
7.18166 6.91590 5.32198 -0.005417 0.002956 0.003261
6.37822 8.49467 7.20784 -0.006775 -0.007718 -0.001231
5.30731 8.70660 8.06459 -0.000528 0.005542 0.001448
4.15403 7.92044 8.02829 0.000339 -0.002002 -0.004239
4.03167 6.81167 7.18645 -0.008367 -0.002081 -0.002509
3.15078 8.54948 8.93549 -0.014968 -0.000504 0.006662
5.10769 9.81239 9.03235 -0.008840 -0.010855 -0.009060
3.04600 10.84574 10.00287 -0.001173 -0.001233 -0.002252
1.68177 11.00378 9.73300 0.007114 -0.007562 0.001630
1.01636 12.17626 10.08312 0.000928 -0.000094 0.001328
1.72240 13.25612 10.62184 -0.006528 0.010698 0.000636
3.05246 13.05566 11.00687 -0.005333 -0.004918 -0.001119
3.70665 11.85624 10.72439 -0.003788 -0.009477 -0.004997
1.50108 3.64165 10.03059 -0.004944 -0.005034 -0.018872
0.09678 3.07437 10.19286 0.003226 0.009927 -0.010916
12.56859 3.60900 9.21028 -0.009789 -0.002979 0.003306
12.96277 4.32907 8.13361 -0.006745 -0.006807 0.009578
0.90030 4.54817 7.84907 0.010488 -0.003815 0.002114
1.86064 4.19149 8.73202 0.004783 -0.001378 0.006460
11.07989 5.90659 7.93543 0.001263 -0.008722 0.002430
10.87237 7.03577 7.02269 0.003805 -0.007324 -0.002415
11.51398 6.75106 5.80823 -0.009163 0.007306 0.004515
12.29670 5.50279 5.98968 -0.000829 -0.005600 0.001321
11.38826 7.57873 4.69508 -0.003194 0.005349 -0.002469
10.63159 8.72615 4.91207 0.005924 -0.010779 0.012069
10.10988 9.05652 6.16489 -0.000190 -0.000025 -0.004105
10.18905 8.21856 7.26535 0.007020 -0.003186 -0.006217
9.33233 10.30489 6.04158 -0.012433 0.008695 0.015201
10.09992 9.71198 3.93473 -0.005493 0.001906 0.008423
8.61819 11.74288 4.15945 -0.002596 0.003814 -0.000764
7.82443 11.63530 3.01289 0.007953 -0.003656 0.008766
7.03937 12.71178 2.59771 0.001011 -0.004916 0.001768
7.05059 0.36207 3.34228 -0.006331 0.012283 -0.001471
7.88830 0.48274 4.45651 0.001490 -0.000474 0.005500
8.67167 12.95475 4.86115 0.005146 -0.004987 -0.002910
5.60159 1.72674 1.95053 -0.006681 0.001379 -0.022136
4.41888 2.46284 2.06763 0.020280 -0.006934 -0.014275
3.76760 2.87754 0.90886 -0.003572 0.003559 0.001481
4.27690 2.55265 13.11841 -0.002023 -0.006373 0.009447
5.45456 1.81069 13.02573 -0.002706 -0.000827 -0.001401
6.13688 1.40365 0.70116 -0.022627 0.015145 0.013536
12.07539 6.90112 10.96178 0.003871 -0.005800 0.007674
3.39129 8.54857 1.85347 -0.000673 -0.003910 -0.007571
6.18734 2.16222 8.85148 -0.000682 -0.001064 -0.000730
8.41681 7.47814 12.33629 -0.003292 -0.004507 0.002013
13.38602 13.07699 4.38996 -0.003735 -0.005558 0.000889
12.27674 1.06322 10.89534 -0.005090 -0.003414 -0.000777
6.71354 5.66315 4.90341 -0.004343 0.003290 -0.000124
3.75025 9.72022 9.46837 -0.005365 0.007884 0.002659
12.04417 5.06927 7.33649 -0.012054 0.002706 0.004228
9.30823 10.62105 4.67939 -0.004695 -0.000926 -0.005240
3.79854 11.17762 6.72099 0.006250 0.012960 0.014123
12.20204 4.88687 12.12335 0.003500 0.002619 -0.000019
12.53219 9.00541 10.08253 0.003968 0.002943 -0.003982
3.09137 6.30319 2.47575 -0.002078 0.006887 -0.000006
3.31874 10.53960 0.60747 0.002781 0.006974 -0.002365
12.25431 11.52395 12.63918 -0.010276 -0.009708 -0.001223
7.75926 1.06526 10.21151 -0.001741 -0.007910 0.004176
4.80954 3.83874 7.97450 0.007802 -0.003629 -0.001071
9.76721 5.78354 13.27383 -0.005462 0.003668 -0.004515
6.51270 8.45436 11.34820 0.006115 0.007443 0.001292
10.92035 2.79357 2.60432 -0.007724 0.004242 0.002687
11.94274 11.34857 5.04635 0.000125 -0.001479 -0.000715
1.50679 1.26152 4.57217 0.000569 -0.002086 0.000971
10.35156 13.37308 10.31468 -0.006582 -0.000331 -0.007982
2.27549 3.69838 10.99207 0.015573 -0.002262 0.004636
1.22697 1.01031 10.82781 -0.002373 -0.022521 -0.005780
4.70062 4.46460 5.12284 -0.001335 -0.003116 -0.004892
8.18024 7.47166 4.88517 -0.006056 -0.002873 0.004270
2.01219 8.14943 9.15034 0.013216 0.001780 -0.004888
5.91858 10.65616 9.36619 0.000619 0.002875 0.002298
6.23285 1.44170 3.14820 0.018337 -0.014232 0.004229
10.52874 5.69820 9.01521 0.006813 -0.001057 -0.007143
13.03998 4.93795 5.20686 0.002522 -0.008297 -0.001558
8.77511 10.92122 6.94698 0.008970 -0.006248 -0.010434
10.24400 9.73304 2.72736 -0.001023 0.002431 -0.012012
1.35291 9.94449 11.91675 0.002928 -0.003545 0.003223
1.05501 5.30667 0.49067 0.001005 -0.002803 0.008340
5.22974 10.41733 2.41235 -0.003636 -0.000229 0.008817
5.39940 11.68977 4.53897 0.008295 0.009342 0.007171
2.22375 9.30097 6.20605 -0.010776 -0.003394 0.004536
2.06635 8.01566 4.08308 0.003443 0.005072 -0.005906
6.51168 11.64905 6.71794 -0.002600 0.000863 0.001820
7.52706 0.09998 7.73759 -0.009169 0.004104 -0.001000
3.60984 1.73473 8.50699 0.015716 0.001726 -0.005020
2.58963 13.23101 7.48963 0.003159 0.001619 0.002574
5.39341 6.21970 9.66165 0.000198 0.002382 -0.002857
8.93500 3.32669 11.87402 0.000820 -0.004310 0.008806
10.28445 7.73960 0.77028 -0.001579 0.006720 -0.002144
12.02147 9.48231 0.85391 0.001297 0.008491 0.004781
10.16106 11.52197 11.02279 0.004844 0.002695 -0.007175
8.42884 9.76946 10.90414 0.006539 -0.002855 -0.006852
1.24245 11.88814 0.10313 0.002501 0.001301 0.003548
1.80826 12.58429 2.42020 -0.004038 0.001694 0.003205
11.07492 13.13487 3.24325 0.007424 -0.002186 -0.007509
10.51243 12.33851 0.97326 0.005171 0.001397 -0.004495
1.47048 1.83857 7.59924 -0.001398 -0.004037 0.000262
10.92334 12.28701 7.70472 -0.005521 0.001124 -0.002608
9.80231 1.12177 11.93116 -0.003397 0.003640 -0.001037
9.15103 1.90839 0.69697 -0.000330 0.001557 0.002222
13.27430 2.69369 1.63968 -0.003794 -0.002826 -0.002654
0.48056 1.86176 12.88627 -0.006978 -0.001188 -0.002760
8.95110 4.09792 1.17795 -0.002758 -0.001546 0.005118
7.04369 5.28034 2.23163 -0.002273 0.001663 0.000408
8.49346 4.16311 6.12347 -0.001573 0.001728 -0.002219
10.38786 2.92662 5.06061 -0.002904 0.000489 -0.003390
7.25141 9.14610 7.21459 0.007499 0.008706 0.000692
3.13728 6.19260 7.17166 -0.003912 -0.000099 -0.000702
1.10389 10.20366 9.27711 -0.000575 -0.000781 0.003569
13.41808 12.20125 9.92153 -0.006709 0.003423 0.000974
3.58533 0.31904 11.51895 0.001044 0.005945 0.005279
4.74685 11.73782 11.01529 -0.001924 -0.009380 -0.003173
13.24317 3.37817 11.20360 0.000468 0.005163 0.010325
11.51201 3.44419 9.41941 0.009757 0.006317 -0.001537
1.17011 5.03218 6.91035 0.000744 -0.001068 -0.010417
2.91343 4.40228 8.54724 -0.003335 -0.006282 -0.005431
11.81959 7.32949 3.72513 -0.000439 -0.002063 -0.004180
9.73970 8.46247 8.22817 -0.004247 0.001959 0.005067
7.79527 10.69596 2.46077 0.003663 0.005551 0.006886
6.38454 12.59807 1.73504 0.002662 0.006927 0.001161
7.87895 1.42055 5.00833 0.006582 0.002069 0.002810
9.29984 13.04717 5.74489 0.001101 -0.007600 -0.000026
4.04383 2.71387 3.06052 -0.002181 0.009390 0.010722
2.85307 3.46682 0.99614 0.006322 0.000430 0.000198
5.86060 1.52958 12.05337 -0.007716 0.001261 0.009550
7.06891 0.84727 0.61442 0.006061 -0.004778 -0.003015
11.29162 6.64551 10.35211 0.006759 -0.004470 0.004096
3.75115 2.88019 12.22366 -0.007037 -0.003400 -0.001827
-----------------------------------------------------------------------------------
total drift: -0.021650 -0.019891 0.023086
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6416850171 eV
energy without entropy= -1428.6905664041 energy(sigma->0) = -1428.65797881
d Force = 0.3686011E-03[ 0.282E-03, 0.455E-03] d Energy = 0.3674802E-03 0.112E-05
d Force =-0.5621992E+00[-0.562E+00,-0.562E+00] d Ewald =-0.5621992E+00 0.465E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000367 1 .order -0.000369 -0.000455 -0.000282
(g-gl).g = 0.192E-02 g.g = 0.174E-02 gl.gl = 0.175E-02
g(Force) = 0.174E-02 g(Stress)= 0.000E+00 ortho = 0.156E-03
gamma = 1.09884
trial = 0.23822
opt step = 0.62774 (harmonic = 0.62774) maximal distance =0.00182076
next E = -1428.641917 (d E = -0.00060)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.8626681E-04 (-0.2011467E-01)
number of electron 692.0000099 magnetization
augmentation part 29.5072217 magnetization
free energy = -0.142864160685E+04 energy without entropy= -0.142869042378E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3212629E-03 (-0.4216432E-03)
number of electron 692.0000099 magnetization
augmentation part 29.5071003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9808
0.9808
free energy = -0.142864192811E+04 energy without entropy= -0.142869068261E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.2183226E-04 (-0.1235361E-04)
number of electron 692.0000099 magnetization
augmentation part 29.5070631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
0.9745 1.9380
free energy = -0.142864190628E+04 energy without entropy= -0.142869068869E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) :-0.2270972E-06 (-0.5888804E-05)
number of electron 692.0000099 magnetization
augmentation part 29.5070631 magnetization
free energy = -0.142864190650E+04 energy without entropy= -0.142869056348E+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 -55.2436 3 -55.2617 4 -57.1709 5 -55.1092
6 -55.3120 7 -55.3280 8 -55.2114 9 -57.2517 10 -57.2719
11 -55.3612 12 -54.4464 13 -54.3263 14 -55.8766 15 -54.3777
16 -54.4969 17 -55.6863 18 -54.2636 19 -54.3657 20 -55.4118
21 -54.4198 22 -54.2578 23 -57.4342 24 -55.5415 25 -55.5367
26 -57.4734 27 -55.4382 28 -55.5447 29 -55.5141 30 -55.3612
31 -57.4134 32 -57.4566 33 -55.3310 34 -54.1368 35 -54.0872
36 -55.4461 37 -53.8946 38 -54.1550 39 -55.5876 40 -54.1530
41 -54.3216 42 -55.2708 43 -54.2833 44 -54.1438 45 -57.3189
46 -55.3487 47 -55.4292 48 -57.3138 49 -55.2971 50 -55.4974
51 -55.2727 52 -55.2181 53 -56.9575 54 -57.5063 55 -55.3861
56 -54.2157 57 -54.3055 58 -55.7156 59 -54.1906 60 -54.2885
61 -55.9940 62 -54.4021 63 -54.5739 64 -55.4178 65 -54.6772
66 -54.5207 67 -57.2317 68 -55.4055 69 -55.4033 70 -57.2918
71 -55.2419 72 -55.3461 73 -55.3970 74 -55.3258 75 -57.3356
76 -57.1813 77 -55.3272 78 -54.1897 79 -54.2418 80 -55.7653
81 -54.1522 82 -54.2029 83 -56.4637 84 -55.0512 85 -55.0473
86 -56.0600 87 -55.1935 88 -54.6320 89 -57.8841 90 -55.6132
91 -55.6170 92 -57.7297 93 -55.4237 94 -55.4531 95 -55.4359
96 -55.4136 97 -57.3608 98 -57.3036 99 -55.4595 100 -54.5583
101 -54.4445 102 -55.8774 103 -54.3276 104 -54.5345 105 -55.4708
106 -53.8000 107 -53.8633 108 -53.6613 109 -53.9906 110 -54.0582
111 -70.2720 112 -70.6304 113 -70.9179 114 -70.8843 115 -70.6979
116 -70.5756 117 -70.6043 118 -70.7040 119 -71.2001 120 -70.8054
121 -77.2694 122 -75.8465 123 -75.8177 124 -75.9532 125 -76.0072
126 -76.8725 127 -76.1050 128 -76.1970 129 -76.1547 130 -76.1612
131 -77.3103 132 -76.0959 133 -75.9503 134 -75.5370 135 -75.7646
136 -77.1932 137 -75.8618 138 -76.0261 139 -76.0186 140 -75.8884
141 -77.1421 142 -76.7039 143 -76.4533 144 -76.0753 145 -75.9930
146 -37.9628 147 -38.1201 148 -37.6330 149 -37.6369 150 -37.7609
151 -37.7732 152 -37.4757 153 -37.5148 154 -37.7510 155 -37.6552
156 -38.4141 157 -38.2264 158 -37.2910 159 -37.4197 160 -36.9685
161 -37.2915 162 -37.3421 163 -37.4346 164 -37.5853 165 -37.4490
166 -38.2964 167 -38.1382 168 -37.2486 169 -37.7231 170 -37.4150
171 -37.4439 172 -37.6324 173 -37.7318 174 -38.0383 175 -37.8675
176 -38.1837 177 -38.2729 178 -37.2807 179 -37.6959 180 -37.3851
181 -37.2151 182 -37.8896 183 -38.1192 184 -38.1936 185 -37.7468
186 -38.3405 187 -38.3757 188 -37.7108 189 -37.7617 190 -37.6100
191 -37.8305 192 -36.8987 193 -37.0552 194 -37.3410 195 -37.5852
196 -39.8460 197 -36.8212
E-fermi : -0.4024 XC(G=0): -7.3471 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9938 2.00000
2 -22.6676 2.00000
3 -22.6623 2.00000
4 -22.6294 2.00000
5 -22.6176 2.00000
6 -22.5826 2.00000
7 -22.5648 2.00000
8 -22.5371 2.00000
9 -22.4719 2.00000
10 -22.4456 2.00000
11 -22.4048 2.00000
12 -22.3999 2.00000
13 -22.3528 2.00000
14 -22.2939 2.00000
15 -22.2267 2.00000
16 -22.1051 2.00000
17 -22.0939 2.00000
18 -21.9827 2.00000
19 -21.9358 2.00000
20 -21.9001 2.00000
21 -21.8838 2.00000
22 -21.8678 2.00000
23 -21.7953 2.00000
24 -21.7440 2.00000
25 -21.5018 2.00000
26 -20.2801 2.00000
27 -19.9583 2.00000
28 -19.8948 2.00000
29 -19.8747 2.00000
30 -19.7732 2.00000
31 -19.7401 2.00000
32 -19.7331 2.00000
33 -19.6915 2.00000
34 -19.6488 2.00000
35 -19.3818 2.00000
36 -18.1672 2.00000
37 -18.1080 2.00000
38 -17.9796 2.00000
39 -17.9326 2.00000
40 -17.7564 2.00000
41 -17.2850 2.00000
42 -17.1335 2.00000
43 -17.1178 2.00000
44 -16.9794 2.00000
45 -16.9079 2.00000
46 -16.8494 2.00000
47 -16.7670 2.00000
48 -16.6904 2.00000
49 -16.5932 2.00000
50 -16.4051 2.00000
51 -16.0242 2.00000
52 -15.9584 2.00000
53 -15.8618 2.00000
54 -15.7565 2.00000
55 -15.6264 2.00000
56 -15.3680 2.00000
57 -15.2790 2.00000
58 -15.2594 2.00000
59 -15.0709 2.00000
60 -15.0115 2.00000
61 -14.9938 2.00000
62 -14.7852 2.00000
63 -14.7552 2.00000
64 -14.7262 2.00000
65 -14.4246 2.00000
66 -14.3410 2.00000
67 -14.2901 2.00000
68 -14.2230 2.00000
69 -14.1992 2.00000
70 -14.1779 2.00000
71 -14.0887 2.00000
72 -14.0306 2.00000
73 -13.9917 2.00000
74 -13.9740 2.00000
75 -13.9297 2.00000
76 -13.8713 2.00000
77 -13.7148 2.00000
78 -13.6479 2.00000
79 -13.4935 2.00000
80 -13.3874 2.00000
81 -13.0455 2.00000
82 -12.9246 2.00000
83 -12.8865 2.00000
84 -12.7933 2.00000
85 -12.6647 2.00000
86 -12.5693 2.00000
87 -12.5506 2.00000
88 -12.5089 2.00000
89 -12.4499 2.00000
90 -12.2895 2.00000
91 -12.1748 2.00000
92 -12.0032 2.00000
93 -11.9750 2.00000
94 -11.7473 2.00000
95 -11.7008 2.00000
96 -11.6236 2.00000
97 -11.4655 2.00000
98 -11.4530 2.00000
99 -11.3260 2.00000
100 -11.2128 2.00000
101 -11.1680 2.00000
102 -11.0725 2.00000
103 -11.0445 2.00000
104 -10.9940 2.00000
105 -10.9786 2.00000
106 -10.8985 2.00000
107 -10.8346 2.00000
108 -10.6924 2.00000
109 -10.6529 2.00000
110 -10.5724 2.00000
111 -10.5502 2.00000
112 -10.5330 2.00000
113 -10.4237 2.00000
114 -10.3809 2.00000
115 -10.3403 2.00000
116 -10.2712 2.00000
117 -10.2672 2.00000
118 -10.2056 2.00000
119 -10.1870 2.00000
120 -10.1076 2.00000
121 -10.0569 2.00000
122 -10.0078 2.00000
123 -9.9209 2.00000
124 -9.8021 2.00000
125 -9.7138 2.00000
126 -9.5761 2.00000
127 -9.4755 2.00000
128 -9.4193 2.00000
129 -9.3303 2.00000
130 -9.2201 2.00000
131 -9.1769 2.00000
132 -9.1169 2.00000
133 -9.0988 2.00000
134 -9.0445 2.00000
135 -8.9540 2.00000
136 -8.8627 2.00000
137 -8.8186 2.00000
138 -8.8007 2.00000
139 -8.7889 2.00000
140 -8.7094 2.00000
141 -8.6992 2.00000
142 -8.4669 2.00000
143 -8.4011 2.00000
144 -8.3520 2.00000
145 -8.2852 2.00000
146 -8.1427 2.00000
147 -8.1080 2.00000
148 -8.0826 2.00000
149 -8.0115 2.00000
150 -7.9030 2.00000
151 -7.8653 2.00000
152 -7.8475 2.00000
153 -7.7988 2.00000
154 -7.7824 2.00000
155 -7.7119 2.00000
156 -7.6733 2.00000
157 -7.6277 2.00000
158 -7.5761 2.00000
159 -7.5295 2.00000
160 -7.4261 2.00000
161 -7.3927 2.00000
162 -7.3447 2.00000
163 -7.2983 2.00000
164 -7.2161 2.00000
165 -7.1955 2.00000
166 -7.1590 2.00000
167 -7.1440 2.00000
168 -7.1226 2.00000
169 -7.1197 2.00000
170 -7.1039 2.00000
171 -7.0563 2.00000
172 -7.0335 2.00000
173 -7.0223 2.00000
174 -7.0055 2.00000
175 -6.9655 2.00000
176 -6.9370 2.00000
177 -6.9139 2.00000
178 -6.8900 2.00000
179 -6.8561 2.00000
180 -6.8223 2.00000
181 -6.8157 2.00000
182 -6.7981 2.00000
183 -6.7492 2.00000
184 -6.7417 2.00000
185 -6.6906 2.00000
186 -6.6858 2.00000
187 -6.6628 2.00000
188 -6.6368 2.00000
189 -6.5902 2.00000
190 -6.5715 2.00000
191 -6.5238 2.00000
192 -6.4789 2.00000
193 -6.4602 2.00000
194 -6.4406 2.00000
195 -6.3995 2.00000
196 -6.3832 2.00000
197 -6.3790 2.00000
198 -6.3568 2.00000
199 -6.3370 2.00000
200 -6.2963 2.00000
201 -6.2705 2.00000
202 -6.2253 2.00000
203 -6.1962 2.00000
204 -6.1806 2.00000
205 -6.1466 2.00000
206 -6.1287 2.00000
207 -6.1071 2.00000
208 -6.0997 2.00000
209 -6.0530 2.00000
210 -6.0247 2.00000
211 -6.0056 2.00000
212 -5.9949 2.00000
213 -5.9531 2.00000
214 -5.9439 2.00000
215 -5.9200 2.00000
216 -5.9069 2.00000
217 -5.8910 2.00000
218 -5.8698 2.00000
219 -5.8519 2.00000
220 -5.8303 2.00000
221 -5.7977 2.00000
222 -5.7699 2.00000
223 -5.7545 2.00000
224 -5.7126 2.00000
225 -5.6906 2.00000
226 -5.6824 2.00000
227 -5.6384 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 -3791.54265 177.06193 -2964.86291 -171.19509 2245.92543 1140.74569
Hartree 6036.56707 9716.19635 6526.98288 -300.36746 1145.34937 223.18221
E(xc) -2772.57746 -2774.17587 -2772.06462 1.01347 5.76190 4.91705
Local -10878.59776-18613.18510-12249.62162 498.68425 -3320.73567 -1283.70585
n-local -1259.76515 -1258.65683 -1257.86190 -8.25040 0.16749 -5.23018
augment 137.11192 139.37953 140.80136 -0.35698 2.29306 0.22781
Kinetic 11612.52777 11700.90864 11661.57472 -17.20320 -80.13662 -75.63164
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4618782 -16.6569604 -19.2376956 2.3245863 -1.3750345 4.5050878
in kB -13.3449125 -10.8634054 -12.5465200 1.5160583 -0.8967757 2.9381468
external PRESSURE = -12.2516126 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.410E+02 -.187E+02 0.146E+02 0.468E+02 0.197E+02 -.156E+02 -.576E+01 -.108E+01 0.102E+01 -.231E-03 -.452E-04 -.600E-04
-.406E+02 0.217E+02 0.638E+02 0.429E+02 -.231E+02 -.690E+02 -.232E+01 0.135E+01 0.526E+01 0.216E-03 -.172E-03 0.435E-03
0.241E+02 -.179E+02 -.567E+02 -.265E+02 0.193E+02 0.620E+02 0.240E+01 -.137E+01 -.523E+01 -.432E-03 0.268E-03 -.692E-03
0.230E+02 0.500E+02 0.552E+02 -.231E+02 -.550E+02 -.582E+02 0.965E-01 0.503E+01 0.299E+01 -.105E-02 0.639E-03 0.782E-03
0.382E+02 0.214E+02 0.617E+02 -.417E+02 -.221E+02 -.663E+02 0.353E+01 0.622E+00 0.464E+01 -.497E-03 0.135E-02 0.105E-02
-.642E+00 -.467E+02 -.371E+02 0.566E+00 0.518E+02 0.400E+02 0.816E-01 -.507E+01 -.294E+01 -.118E-02 -.742E-03 -.116E-02
-.273E+02 -.339E+02 -.468E+02 0.307E+02 0.343E+02 0.516E+02 -.333E+01 -.483E+00 -.479E+01 -.959E-03 -.209E-03 -.274E-03
0.377E+02 -.163E+02 -.445E+02 -.397E+02 0.176E+02 0.499E+02 0.202E+01 -.138E+01 -.537E+01 0.137E-02 -.779E-03 -.829E-03
0.443E+02 -.302E+02 -.178E+02 -.491E+02 0.333E+02 0.183E+02 0.480E+01 -.312E+01 -.486E+00 0.101E-02 -.241E-03 -.314E-03
-.136E+02 0.260E+02 0.250E+02 0.158E+02 -.276E+02 -.300E+02 -.215E+01 0.153E+01 0.509E+01 -.420E-03 0.366E-03 0.695E-03
-.394E+02 0.364E+02 0.212E+02 0.443E+02 -.393E+02 -.217E+02 -.492E+01 0.296E+01 0.523E+00 -.171E-02 0.774E-03 0.161E-02
0.554E+02 0.319E+01 0.311E+02 -.609E+02 -.505E+01 -.354E+02 0.557E+01 0.186E+01 0.430E+01 -.174E-03 -.471E-03 -.429E-03
0.104E+02 -.188E+02 0.169E+02 -.133E+02 0.206E+02 -.218E+02 0.294E+01 -.184E+01 0.484E+01 0.117E-02 -.540E-03 0.127E-02
-----------------------------------------------------------------------------------------------
0.102E+02 0.389E+01 0.597E+02 0.508E-12 -.121E-11 0.153E-12 -.101E+02 -.391E+01 -.596E+02 -.410E-01 -.200E-01 -.335E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61958 6.01120 11.87953 0.005684 0.025908 -0.011234
0.30956 6.71768 12.47981 -0.004920 -0.006835 0.005312
0.39252 7.99076 11.89770 0.010963 0.011198 0.005430
12.78235 8.10036 10.86694 0.002603 -0.017815 0.002997
1.31280 8.93872 12.33096 -0.004088 0.003662 -0.005985
2.12289 8.53058 13.38438 -0.005533 0.004618 -0.013880
2.04953 7.25050 0.48106 0.000366 -0.017729 0.012574
1.14814 6.29182 0.03403 -0.002279 0.004776 -0.003562
2.89385 7.22882 1.70342 -0.003487 0.004618 -0.009024
3.01262 9.36702 0.75384 0.001670 0.007341 -0.004955
3.65657 9.13338 3.12274 -0.002364 0.000039 0.005887
4.59497 10.15483 3.25639 0.000337 -0.000968 0.001583
4.68653 10.87287 4.45016 0.001666 0.008366 0.005390
3.83299 10.54765 5.50253 -0.001957 -0.000821 -0.002441
2.89928 9.51109 5.37703 0.001724 0.005995 -0.003497
2.81094 8.80475 4.19151 -0.010101 -0.001674 0.010345
4.47799 12.35318 7.02045 0.010051 0.000799 -0.001674
5.86625 12.45435 7.06086 0.003461 0.012719 0.006527
6.44400 0.04473 7.64075 0.010179 -0.002666 0.006653
5.63081 1.05157 8.16412 -0.003753 -0.015150 -0.014382
4.23870 0.95667 8.07966 -0.023849 0.003146 0.006583
3.66734 13.37442 7.50331 0.005087 0.000767 0.002267
7.17924 2.07941 9.86438 0.006834 -0.015927 0.004750
7.30024 3.45235 10.42669 -0.017795 0.002869 -0.017926
6.34652 4.26537 9.80562 0.005951 0.005882 0.008990
5.66054 3.46423 8.77044 0.010246 -0.005358 0.002979
6.14870 5.60058 10.14321 -0.004190 -0.010733 -0.011239
7.02154 6.08725 11.10717 0.021300 0.001855 0.014704
7.99513 5.28224 11.70430 0.005674 0.010108 0.002839
8.15971 3.93394 11.40744 -0.000867 0.022147 0.012863
8.85062 6.14144 12.55143 -0.023165 0.000956 -0.013057
7.21983 7.48424 11.57570 0.000031 -0.009823 0.005931
9.27232 8.60064 12.53329 0.019620 0.016753 -0.001494
10.26615 8.54834 0.04679 -0.002457 0.000289 0.009371
11.25279 9.52473 0.08432 0.000858 0.008987 -0.016590
11.22819 10.57642 12.64211 0.004013 0.008137 0.000332
10.20154 10.67447 11.70327 0.006520 -0.005743 -0.004269
9.22603 9.68500 11.64178 -0.004431 -0.010579 0.009392
12.57767 12.02431 0.42262 0.004294 0.004637 0.006121
0.44642 12.15319 0.79871 0.005278 -0.001077 -0.005711
0.76585 12.55423 2.10152 -0.005710 -0.004243 -0.000730
13.20600 12.85968 2.99171 0.001111 0.006800 0.006819
11.87201 12.83844 2.56116 0.000168 -0.002760 -0.003149
11.55230 12.40656 1.29008 -0.005081 0.001457 -0.009651
12.55257 12.38193 5.28637 0.004319 -0.011598 -0.006012
12.60653 13.09854 6.56588 -0.001984 0.002630 -0.007581
0.18921 0.48119 6.49840 -0.004046 0.000841 0.005188
0.67425 0.52922 5.07487 -0.013031 -0.011321 -0.007230
0.60642 1.17559 7.63089 0.016845 0.005714 -0.002569
13.30781 0.97247 8.78007 0.000467 0.002385 -0.005734
12.14570 0.20640 8.75863 -0.007697 -0.008895 -0.006218
11.78266 12.95856 7.67100 0.005928 0.008588 0.008142
11.45439 0.30950 10.05623 -0.017828 -0.003652 0.014203
0.04150 1.49932 10.19263 -0.001600 -0.000011 0.009373
11.91824 1.48286 12.21116 -0.002370 -0.002204 0.003320
10.56777 1.49616 12.60773 -0.006535 0.006416 -0.001335
10.19968 1.94549 0.40427 -0.001632 0.004900 0.013037
11.16967 2.41271 1.29312 -0.001768 -0.006878 -0.010411
12.51604 2.37461 0.92176 0.002773 0.001499 0.002054
12.89171 1.90181 13.13777 -0.005709 0.001974 -0.008441
9.77381 3.41107 3.05408 -0.007824 0.004542 -0.006381
8.82417 4.05959 2.25638 0.009255 -0.002884 -0.001405
7.76088 4.74351 2.85368 -0.001379 -0.003662 -0.002794
7.63437 4.78376 4.24094 -0.004126 0.015164 0.005475
8.57950 4.11880 5.03517 0.004587 -0.010035 -0.007791
9.63706 3.43241 4.45071 0.007636 -0.003430 0.000106
5.40061 5.41171 5.41198 0.010572 0.017824 -0.002328
5.12486 6.55515 6.35795 0.011770 -0.000432 -0.009021
6.23446 7.40964 6.34628 -0.002667 -0.015645 -0.011286
7.18131 6.91632 5.32234 -0.013913 -0.020398 -0.003324
6.37781 8.49462 7.20776 -0.005587 -0.008853 -0.004647
5.30678 8.70644 8.06396 -0.008653 0.018327 0.021093
4.15339 7.92056 8.02808 0.005209 -0.015481 -0.016609
4.03115 6.81169 7.18594 -0.010928 0.004847 0.011536
3.15028 8.54930 8.93524 -0.001045 0.008317 0.004542
5.10714 9.81244 9.03185 0.007089 -0.002801 -0.005956
3.04588 10.84560 10.00267 -0.009394 0.005623 -0.000013
1.68155 11.00366 9.73283 0.001681 -0.011342 -0.000537
1.01556 12.17585 10.08279 0.020796 0.008905 0.008165
1.72192 13.25567 10.62148 -0.014267 0.021849 0.004055
3.05191 13.05570 11.00667 -0.000036 -0.005702 0.001064
3.70626 11.85634 10.72445 -0.010827 -0.021727 -0.015928
1.50157 3.64115 10.02984 -0.005075 -0.007942 -0.014250
0.09728 3.07421 10.19272 -0.004684 0.013015 -0.008833
12.56879 3.60895 9.21050 -0.011741 -0.000753 -0.000107
12.96270 4.32889 8.13355 -0.001682 -0.011417 0.015263
0.90018 4.54779 7.84874 0.014950 -0.000324 -0.005615
1.86080 4.19081 8.73134 0.007489 0.004529 -0.000313
11.08007 5.90608 7.93537 -0.004111 0.006665 -0.004705
10.87219 7.03567 7.02262 0.014072 -0.023949 0.001965
11.51387 6.75088 5.80811 -0.011250 0.004543 0.016587
12.29658 5.50255 5.98969 -0.004621 -0.003827 0.000372
11.38815 7.57850 4.69507 -0.001090 0.005236 0.000872
10.63172 8.72582 4.91224 -0.003920 0.000414 0.019186
10.11004 9.05605 6.16536 -0.005264 0.012714 -0.016786
10.18914 8.21841 7.26581 0.011290 -0.010042 -0.015399
9.33214 10.30452 6.04232 0.003103 -0.002213 -0.015796
10.09983 9.71185 3.93514 -0.002732 -0.000107 -0.014481
8.61833 11.74299 4.15992 0.002966 -0.011372 -0.002275
7.82464 11.63532 3.01355 -0.001674 -0.009705 -0.012072
7.03968 12.71171 2.59765 0.013441 -0.001071 0.022629
7.05126 0.36205 3.34242 -0.010983 0.014694 -0.007259
7.88889 0.48263 4.45676 0.005145 0.000879 0.012961
8.67217 12.95453 4.86172 -0.008676 0.002230 -0.017336
5.60210 1.72666 1.95056 -0.010515 0.004821 -0.012994
4.41966 2.46300 2.06804 0.008636 0.000525 -0.012840
3.76789 2.87768 0.90943 -0.004979 0.001052 0.010642
4.27627 2.55229 13.11891 0.002998 -0.004657 0.006475
5.45385 1.81048 13.02590 0.004621 -0.006569 0.002948
6.13661 1.40361 0.70126 -0.008884 0.005377 -0.004600
12.07596 6.90073 10.96194 -0.006523 -0.025856 0.012832
3.39139 8.54892 1.85357 0.004633 0.002373 0.002913
6.18791 2.16249 8.85199 -0.003202 0.004345 -0.001514
8.41684 7.47830 12.33587 0.002912 0.002212 0.005074
13.38597 13.07679 4.39001 -0.006159 -0.004741 0.003496
12.27643 1.06335 10.89504 -0.002732 -0.002190 -0.006240
6.71294 5.66333 4.90356 0.002176 0.000125 -0.003985
3.74994 9.72007 9.46790 -0.004537 0.017151 0.009840
12.04417 5.06892 7.33656 -0.013952 0.006159 -0.001534
9.30813 10.62066 4.67939 -0.006826 0.001250 0.019453
3.79908 11.17807 6.72101 -0.002215 0.001617 0.008972
12.20249 4.88641 12.12391 -0.005898 -0.016666 0.002394
12.53255 9.00451 10.08265 0.002310 0.016490 -0.008972
3.09103 6.30418 2.47685 0.001394 -0.003148 0.002581
3.31872 10.53991 0.60746 0.000024 -0.005826 -0.000427
12.25469 11.52412 12.63891 -0.008173 -0.008547 0.000709
7.75901 1.06490 10.21260 -0.011587 0.014658 -0.002886
4.81038 3.83894 7.97429 0.003103 -0.002367 -0.003220
9.76710 5.78407 13.27377 0.012043 -0.003110 0.008513
6.51336 8.45477 11.34740 0.000722 0.011152 -0.000410
10.92017 2.79373 2.60396 -0.013134 0.005764 0.006026
11.94256 11.34840 5.04628 0.005192 0.010766 0.004121
1.50681 1.26114 4.57201 0.008310 0.006355 -0.000775
10.35101 13.37335 10.31425 0.021294 0.010497 -0.015869
2.27647 3.69736 10.99098 0.013883 0.001165 0.005702
1.22635 1.01019 10.82772 0.008181 -0.035539 -0.004814
4.70020 4.46437 5.12234 -0.005681 -0.005618 -0.001056
8.18006 7.47158 4.88568 0.000242 0.003436 0.000782
2.01187 8.14964 9.15030 -0.004461 -0.008089 -0.001541
5.91817 10.65643 9.36583 -0.014643 -0.016018 -0.004306
6.23377 1.44193 3.14788 0.024555 -0.019320 0.011964
10.52891 5.69810 9.01512 0.003855 -0.004778 0.000827
13.03947 4.93749 5.20675 0.007431 -0.008237 -0.003682
8.77521 10.92102 6.94733 -0.000011 0.002157 0.002318
10.24390 9.73278 2.72746 -0.001858 0.002166 0.008150
1.35333 9.94431 11.91681 0.001652 -0.010502 0.004715
1.05506 5.30671 0.49167 0.001299 -0.002841 0.008751
5.22962 10.41758 2.41280 0.002683 0.002050 0.000657
5.39984 11.69040 4.53938 -0.003757 -0.004750 0.005110
2.22301 9.30163 6.20642 -0.001256 -0.000305 -0.005465
2.06590 8.01668 4.08300 0.003522 0.004875 -0.006299
6.51242 11.64896 6.71837 -0.006485 0.003087 0.002689
7.52726 0.10035 7.73802 -0.006087 0.003275 -0.001885
3.61010 1.73501 8.50693 0.018102 0.001327 -0.005546
2.58946 13.23113 7.48967 0.015154 0.004956 0.003701
5.39442 6.22030 9.66131 -0.005711 0.004161 -0.007204
8.93448 3.32676 11.87467 0.008004 -0.008718 0.012613
10.28430 7.74049 0.77080 -0.002631 0.010113 -0.007729
12.02156 9.48312 0.85442 -0.003520 0.006579 0.000916
10.16199 11.52183 11.02144 0.007019 -0.001529 -0.001242
8.42969 9.76879 10.90329 0.008217 0.000664 -0.009493
1.24275 11.88796 0.10321 0.001509 0.002399 0.004557
1.80803 12.58379 2.42047 0.004289 0.002802 0.005572
11.07493 13.13480 3.24279 0.004903 -0.000045 -0.004002
10.51235 12.33868 0.97270 0.013217 0.002160 -0.001054
1.47052 1.83835 7.59913 -0.008505 -0.008973 0.000619
10.92307 12.28732 7.70462 -0.013038 -0.004911 -0.002908
9.80163 1.12208 11.93104 -0.001674 0.002233 -0.003519
9.15041 1.90872 0.69683 0.006165 0.000565 -0.001709
13.27396 2.69352 1.63953 -0.006465 -0.003890 -0.004776
0.47998 1.86151 12.88595 -0.004564 -0.000980 -0.001632
8.95066 4.09801 1.17731 -0.002814 -0.001390 0.010801
7.04324 5.28030 2.23144 -0.001854 0.002457 0.000286
8.49329 4.16307 6.12318 -0.002596 0.003519 0.002911
10.38786 2.92649 5.06025 -0.008009 0.004571 -0.005340
7.25066 9.14630 7.21473 0.011720 0.010020 -0.000049
3.13697 6.19244 7.17134 -0.006895 -0.001552 -0.001368
1.10331 10.20367 9.27706 0.002746 -0.002043 0.003242
13.41742 12.20132 9.92145 -0.011928 0.000263 -0.000789
3.58518 0.31900 11.51877 -0.004706 0.003708 0.002374
4.74628 11.73727 11.01480 0.006396 -0.005530 0.001564
13.24390 3.37813 11.20369 0.002655 0.003011 0.005489
11.51213 3.44435 9.41971 0.012095 0.005901 -0.000823
1.16987 5.03183 6.90965 -0.001455 -0.005083 -0.001719
2.91364 4.40157 8.54617 -0.006610 -0.007026 -0.004654
11.81966 7.32922 3.72553 0.002226 -0.003052 -0.013830
9.73994 8.46238 8.22829 -0.008668 0.003549 0.015867
7.79526 10.69583 2.46112 0.005583 0.012822 0.013888
6.38497 12.59823 1.73531 -0.003626 0.004527 -0.008438
7.87992 1.42041 5.00889 0.004715 -0.000626 -0.001203
9.30007 13.04649 5.74512 0.009697 -0.004058 0.012779
4.04489 2.71450 3.06106 -0.000060 0.007848 0.007023
2.85349 3.46693 0.99696 0.003711 0.002655 0.001500
5.85963 1.52896 12.05364 -0.007270 0.001544 0.006762
7.06877 0.84696 0.61414 -0.001114 0.000107 -0.003189
11.29201 6.64465 10.35233 0.013941 0.000473 0.007671
3.75050 2.87965 12.22431 -0.011168 -0.001267 -0.005860
-----------------------------------------------------------------------------------
total drift: -0.018641 -0.033335 0.049534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6419065037 eV
energy without entropy= -1428.6905634846 energy(sigma->0) = -1428.65812550
d Force = 0.1870351E-03[-0.875E-04, 0.462E-03] d Energy = 0.2214866E-03-0.345E-04
d Force =-0.9184909E+00[-0.918E+00,-0.919E+00] d Ewald =-0.9184898E+00-0.112E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1661838E-03 (-0.7887406E-02)
number of electron 692.0000100 magnetization
augmentation part 29.5070845 magnetization
free energy = -0.142864207246E+04 energy without entropy= -0.142869078916E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1360970E-03 (-0.1719258E-03)
number of electron 692.0000100 magnetization
augmentation part 29.5069076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
0.9534
free energy = -0.142864220856E+04 energy without entropy= -0.142869088854E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.8108385E-05 (-0.4523998E-05)
number of electron 692.0000100 magnetization
augmentation part 29.5069076 magnetization
free energy = -0.142864220045E+04 energy without entropy= -0.142869090549E+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 -55.2444 3 -55.2622 4 -57.1705 5 -55.1091
6 -55.3123 7 -55.3282 8 -55.2122 9 -57.2520 10 -57.2725
11 -55.3623 12 -54.4472 13 -54.3276 14 -55.8770 15 -54.3792
16 -54.4973 17 -55.6859 18 -54.2636 19 -54.3654 20 -55.4111
21 -54.4191 22 -54.2574 23 -57.4347 24 -55.5421 25 -55.5372
26 -57.4727 27 -55.4387 28 -55.5451 29 -55.5142 30 -55.3620
31 -57.4128 32 -57.4565 33 -55.3296 34 -54.1359 35 -54.0861
36 -55.4450 37 -53.8942 38 -54.1543 39 -55.5865 40 -54.1529
41 -54.3215 42 -55.2701 43 -54.2829 44 -54.1433 45 -57.3191
46 -55.3490 47 -55.4293 48 -57.3134 49 -55.2970 50 -55.4976
51 -55.2727 52 -55.2185 53 -56.9578 54 -57.5069 55 -55.3858
56 -54.2160 57 -54.3057 58 -55.7149 59 -54.1901 60 -54.2879
61 -55.9931 62 -54.4017 63 -54.5737 64 -55.4169 65 -54.6764
66 -54.5197 67 -57.2320 68 -55.4067 69 -55.4040 70 -57.2915
71 -55.2424 72 -55.3464 73 -55.3977 74 -55.3269 75 -57.3365
76 -57.1806 77 -55.3268 78 -54.1898 79 -54.2423 80 -55.7655
81 -54.1519 82 -54.2023 83 -56.4635 84 -55.0516 85 -55.0474
86 -56.0607 87 -55.1944 88 -54.6329 89 -57.8841 90 -55.6127
91 -55.6168 92 -57.7299 93 -55.4235 94 -55.4528 95 -55.4358
96 -55.4138 97 -57.3608 98 -57.3029 99 -55.4590 100 -54.5572
101 -54.4439 102 -55.8783 103 -54.3276 104 -54.5344 105 -55.4722
106 -53.8013 107 -53.8634 108 -53.6624 109 -53.9905 110 -54.0592
111 -70.2724 112 -70.6317 113 -70.9165 114 -70.8840 115 -70.6972
116 -70.5757 117 -70.6034 118 -70.7035 119 -71.2016 120 -70.8043
121 -77.2664 122 -75.8468 123 -75.8150 124 -75.9527 125 -76.0085
126 -76.8725 127 -76.1073 128 -76.1955 129 -76.1526 130 -76.1611
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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 -3791.75591 177.37843 -2964.22627 -171.16953 2245.84978 1141.24875
Hartree 6036.71917 9716.36961 6527.30687 -300.31819 1145.13935 223.62385
E(xc) -2772.58043 -2774.17697 -2772.06400 1.01331 5.76197 4.91807
Local -10878.59036-18613.64324-12250.58957 498.57684 -3320.40620 -1284.65828
n-local -1259.76472 -1258.65282 -1257.86164 -8.25502 0.16205 -5.22652
augment 137.11169 139.37555 140.80005 -0.35589 2.29164 0.22716
Kinetic 11612.56616 11700.87294 11661.57202 -17.19010 -80.15469 -75.65879
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4800153 -16.6621250 -19.2481624 2.3014182 -1.3560964 4.4742257
in kB -13.3567412 -10.8667737 -12.5533463 1.5009485 -0.8844245 2.9180191
external PRESSURE = -12.2589538 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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0.399E+02 -.231E+02 0.310E+01 -.440E+02 0.264E+02 -.572E+01 0.411E+01 -.336E+01 0.261E+01 -.750E-03 -.115E-04 0.389E-03
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0.651E+02 0.179E+02 0.125E+02 -.692E+02 -.201E+02 -.162E+02 0.417E+01 0.218E+01 0.375E+01 0.532E-03 -.519E-03 -.206E-03
0.651E+02 0.121E+02 -.875E+01 -.707E+02 -.123E+02 0.103E+02 0.557E+01 0.223E+00 -.154E+01 0.412E-03 -.327E-03 0.172E-03
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0.553E+02 0.320E+01 0.311E+02 -.609E+02 -.506E+01 -.354E+02 0.557E+01 0.186E+01 0.430E+01 0.211E-03 0.852E-03 0.166E-03
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-----------------------------------------------------------------------------------------------
0.101E+02 0.388E+01 0.596E+02 -.826E-12 0.469E-12 0.657E-12 -.102E+02 -.391E+01 -.596E+02 0.276E-02 0.577E-02 0.671E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.61985 6.01098 11.87980 -0.000802 0.009818 -0.007326
0.30965 6.71744 12.48016 -0.003054 -0.001776 0.005545
0.39268 7.99058 11.89796 0.007122 0.005531 0.004623
12.78254 8.09993 10.86723 0.001600 -0.005723 -0.008194
1.31294 8.93852 12.33096 -0.001355 0.005440 -0.002829
2.12296 8.53056 13.38448 -0.003597 0.001381 -0.010553
2.04961 7.25049 0.48142 -0.001058 -0.011837 0.008977
1.14813 6.29183 0.03450 -0.001538 -0.000583 -0.000250
2.89387 7.22917 1.70371 -0.004197 -0.000705 -0.004082
3.01271 9.36716 0.75394 -0.000281 0.005947 -0.008032
3.65653 9.13374 3.12288 -0.004801 -0.001094 0.005203
4.59500 10.15503 3.25654 -0.000772 -0.000009 0.004212
4.68660 10.87308 4.45030 0.007116 0.012290 0.001629
3.83302 10.54778 5.50240 -0.001131 0.007474 0.012202
2.89918 9.51146 5.37715 -0.006851 0.002795 0.000116
2.81068 8.80523 4.19162 -0.006780 0.001569 0.006983
4.47823 12.35335 7.02056 0.011761 0.003224 0.000082
5.86655 12.45437 7.06113 0.002910 0.014422 0.005649
6.44427 0.04489 7.64085 0.003913 -0.002438 0.008326
5.63111 1.05180 8.16421 -0.007442 -0.016074 -0.014607
4.23884 0.95696 8.07969 -0.015058 -0.002648 0.004237
3.66747 13.37462 7.50350 0.006863 -0.000073 0.000944
7.17935 2.07937 9.86503 -0.002049 -0.007027 -0.002864
7.30022 3.45248 10.42700 -0.010725 0.001277 -0.010766
6.34681 4.26558 9.80577 0.001293 0.000444 0.001601
5.66096 3.46442 8.77050 0.010058 -0.006880 0.002087
6.14890 5.60065 10.14298 0.002844 -0.002426 -0.004176
7.02183 6.08737 11.10701 0.013588 0.003511 0.007461
7.99513 5.28242 11.70436 0.008490 0.008850 0.005311
8.15969 3.93414 11.40777 -0.003167 0.016529 0.011460
8.85051 6.14167 12.55133 -0.010657 -0.001313 -0.003373
7.22009 7.48435 11.57525 -0.002712 -0.000984 0.007593
9.27252 8.60086 12.53306 0.020283 0.008832 -0.001087
10.26622 8.54854 0.04664 0.000857 0.005952 0.010849
11.25299 9.52495 0.08418 0.002011 0.005654 -0.011563
11.22861 10.57650 12.64189 0.001918 0.008468 -0.003659
10.20220 10.67442 11.70273 0.001842 -0.008095 -0.010479
9.22667 9.68482 11.64119 -0.003757 -0.004680 0.006617
12.57783 12.02436 0.42261 0.003764 0.002922 -0.000043
0.44663 12.15318 0.79868 0.001836 -0.000560 -0.001671
0.76584 12.55412 2.10159 -0.003567 -0.005576 -0.001213
13.20599 12.85948 2.99179 -0.000153 0.007280 0.004533
11.87207 12.83851 2.56098 -0.000581 -0.005107 -0.004120
11.55230 12.40663 1.28988 -0.001219 0.002346 -0.007384
12.55240 12.38189 5.28639 0.007474 -0.008538 -0.006563
12.60640 13.09852 6.56580 -0.003858 0.003275 -0.003964
0.18906 0.48116 6.49842 -0.002347 0.000289 0.000373
0.67418 0.52911 5.07485 -0.009382 -0.009152 -0.009058
0.60640 1.17551 7.63084 0.014894 0.003634 -0.002055
13.30783 0.97235 8.77995 -0.003178 0.002979 -0.003046
12.14556 0.20644 8.75846 -0.005786 -0.006691 -0.005341
11.78248 12.95861 7.67092 0.004856 0.007797 0.006280
11.45414 0.30972 10.05601 -0.009732 -0.002514 0.009105
0.04146 1.49922 10.19257 -0.003416 0.000266 0.005937
11.91800 1.48306 12.21088 -0.005640 -0.004391 0.003477
10.56751 1.49626 12.60748 -0.009881 0.008802 0.001523
10.19937 1.94563 0.40408 -0.002325 0.004117 0.008244
11.16937 2.41285 1.29278 -0.000073 -0.004836 -0.001787
12.51579 2.37463 0.92164 0.001485 0.000109 -0.002431
12.89137 1.90180 13.13760 -0.004422 0.002993 -0.007696
9.77357 3.41114 3.05391 -0.005686 0.004589 -0.005490
8.82406 4.05970 2.25608 0.004302 -0.001767 0.004097
7.76075 4.74361 2.85351 -0.004972 -0.003273 -0.000145
7.63399 4.78386 4.24089 0.002859 0.012448 0.001680
8.57941 4.11894 5.03501 0.001887 -0.009858 -0.006574
9.63699 3.43249 4.45063 0.002421 -0.000144 -0.004953
5.40025 5.41172 5.41203 0.007488 0.005936 -0.010637
5.12465 6.55510 6.35788 0.003071 -0.001380 -0.006317
6.23421 7.40951 6.34622 -0.003889 -0.010326 -0.006895
7.18098 6.91639 5.32253 -0.004439 -0.022373 -0.010042
6.37751 8.49451 7.20767 -0.005075 -0.003195 -0.001832
5.30639 8.70651 8.06377 -0.005861 0.013042 0.014651
4.15305 7.92049 8.02780 0.002537 -0.007833 -0.011148
4.03073 6.81175 7.18573 -0.006184 0.002069 0.007908
3.14996 8.54927 8.93513 0.004437 0.012090 0.003138
5.10687 9.81244 9.03149 0.002635 -0.001527 -0.002547
3.04573 10.84556 10.00255 -0.013576 0.002643 -0.002192
1.68144 11.00349 9.73271 -0.006513 -0.006987 -0.000190
1.01526 12.17568 10.08266 0.016453 0.007599 0.006464
1.72151 13.25560 10.62130 -0.007324 0.015235 0.004844
3.05158 13.05567 11.00656 0.001519 -0.007011 0.000848
3.70592 11.85620 10.72435 -0.008530 -0.016121 -0.013140
1.50183 3.64078 10.02926 0.004600 -0.008144 -0.000122
0.09753 3.07423 10.19255 -0.007277 0.009532 -0.002531
12.56880 3.60891 9.21063 -0.005750 -0.000092 -0.000188
12.96264 4.32867 8.13365 0.002729 -0.006252 0.007490
0.90024 4.54755 7.84848 0.009477 -0.001306 -0.007037
1.86096 4.19044 8.73092 0.005600 0.004057 -0.004469
11.08014 5.90584 7.93530 -0.006494 0.009652 -0.002762
10.87221 7.03539 7.02260 0.009630 -0.017938 0.007014
11.51371 6.75081 5.80819 -0.005076 -0.001669 0.010067
12.29647 5.50237 5.98971 -0.003678 -0.005300 -0.003991
11.38807 7.57840 4.69507 0.000177 0.002242 0.005454
10.63176 8.72562 4.91252 -0.007038 0.006802 0.008667
10.11008 9.05588 6.16549 -0.006461 0.010793 -0.009615
10.18930 8.21822 7.26595 0.008772 -0.008840 -0.012401
9.33206 10.30428 6.04262 0.005011 -0.001706 -0.023237
10.09974 9.71177 3.93526 -0.001288 -0.003724 -0.009521
8.61844 11.74295 4.16018 0.001254 -0.015838 -0.005009
7.82476 11.63525 3.01383 -0.000614 -0.006871 -0.009104
7.03999 12.71166 2.59782 0.009625 0.004933 0.021950
7.05156 0.36218 3.34243 0.000616 0.003444 -0.000038
7.88930 0.48257 4.45704 -0.000331 0.003128 0.004935
8.67240 12.95442 4.86191 -0.006310 0.001282 -0.013945
5.60232 1.72666 1.95047 -0.006418 0.003746 -0.003075
4.42021 2.46309 2.06816 0.000651 0.005831 0.001852
3.76802 2.87778 0.90987 -0.001944 -0.002028 0.004818
4.27592 2.55203 13.11927 0.002126 -0.002727 0.003086
5.45347 1.81030 13.02603 0.000312 -0.005225 0.004618
6.13636 1.40363 0.70127 0.005124 -0.003563 -0.008631
12.07624 6.90026 10.96215 -0.003366 -0.024376 0.013740
3.39149 8.54915 1.85366 0.005491 0.005481 0.005896
6.18822 2.16269 8.85228 -0.003583 0.000001 -0.003427
8.41688 7.47842 12.33566 0.006035 0.007408 0.004935
13.38588 13.07662 4.39007 -0.004456 -0.003081 0.001746
12.27622 1.06342 10.89481 -0.001510 0.001761 -0.002619
6.71259 5.66344 4.90361 0.001662 -0.003060 -0.005933
3.74971 9.72013 9.46770 -0.004730 0.011526 0.007209
12.04405 5.06876 7.33659 -0.007573 0.000921 -0.002323
9.30800 10.62043 4.67957 -0.006455 0.001516 0.022817
3.79939 11.17836 6.72110 -0.004360 -0.004598 0.003547
12.20272 4.88598 12.12427 0.001555 -0.002394 0.000613
12.53278 9.00412 10.08264 0.005066 0.005016 -0.001076
3.09083 6.30475 2.47754 0.000276 -0.000366 0.002955
3.31872 10.54005 0.60745 0.000410 -0.004758 0.000031
12.25485 11.52414 12.63876 -0.003296 -0.003888 0.005595
7.75876 1.06481 10.21323 -0.008215 0.008735 0.003791
4.81092 3.83903 7.97413 0.005807 -0.000962 -0.003381
9.76715 5.78436 13.27381 0.002900 0.000135 0.001698
6.51376 8.45511 11.34692 0.005402 0.004145 -0.002646
10.91994 2.79388 2.60381 -0.011810 0.003986 0.001525
11.94249 11.34839 5.04627 0.001474 0.005974 0.003697
1.50690 1.26097 4.57192 0.003276 0.001235 0.002295
10.35087 13.37361 10.31386 0.009504 0.007507 -0.012876
2.27718 3.69677 10.99038 0.005869 -0.002444 -0.006615
1.22606 1.00980 10.82762 0.005840 -0.027838 -0.002123
4.69989 4.46418 5.12203 0.002203 0.008560 0.003428
8.17995 7.47157 4.88599 -0.004758 0.001355 0.004309
2.01164 8.14969 9.15026 -0.007753 -0.008831 -0.001003
5.91779 10.65644 9.36558 -0.010934 -0.011688 -0.005184
6.23454 1.44189 3.14780 0.014799 -0.006937 0.007123
10.52904 5.69800 9.01508 0.002750 -0.005554 0.003705
13.03923 4.93715 5.20666 0.002676 -0.006096 0.000120
8.77527 10.92092 6.94757 -0.000176 0.000947 0.003949
10.24382 9.73264 2.72759 -0.002001 0.001856 0.006318
1.35360 9.94410 11.91690 0.001002 -0.009790 0.003379
1.05510 5.30671 0.49234 0.001170 -0.000036 0.007575
5.22957 10.41775 2.41308 0.005838 0.002968 -0.003277
5.40008 11.69074 4.53967 -0.008432 -0.010247 0.004547
2.22255 9.30203 6.20660 0.004882 0.002303 -0.011109
2.06567 8.01734 4.08290 0.000392 0.002255 -0.005824
6.51281 11.64894 6.71865 -0.008469 0.004902 0.003886
7.52732 0.10060 7.73826 0.000303 0.002958 -0.001570
3.61042 1.73519 8.50685 0.013919 0.006709 -0.002451
2.58950 13.23124 7.48972 0.018678 0.005492 0.004120
5.39497 6.22070 9.66104 -0.007077 0.003218 -0.008734
8.93423 3.32672 11.87517 0.007223 -0.006753 0.012505
10.28418 7.74112 0.77104 -0.003024 0.007832 -0.006919
12.02157 9.48367 0.85473 -0.007303 0.005812 -0.003086
10.16262 11.52173 11.02062 0.008227 -0.005378 0.002032
8.43028 9.76839 10.90270 0.009891 0.001495 -0.009837
1.24294 11.88786 0.10330 0.003154 0.002124 0.003409
1.80793 12.58351 2.42069 0.006134 0.002936 0.006017
11.07498 13.13475 3.24248 0.002408 0.001414 -0.001335
10.51243 12.33880 0.97235 0.012215 0.002310 -0.000892
1.47047 1.83814 7.59907 -0.005839 -0.007129 0.000510
10.92279 12.28747 7.70453 -0.012407 -0.004427 -0.002876
9.80120 1.12229 11.93094 -0.001106 0.001659 -0.004432
9.15010 1.90893 0.69674 0.006974 0.000171 -0.002379
13.27370 2.69339 1.63939 -0.005468 -0.003354 -0.003348
0.47958 1.86135 12.88574 -0.002666 -0.000859 -0.001307
8.95037 4.09805 1.17702 -0.002038 -0.001167 0.010215
7.04296 5.28029 2.23132 -0.001054 0.002388 0.000120
8.49316 4.16308 6.12303 -0.002518 0.003859 0.003427
10.38779 2.92645 5.05998 -0.007109 0.004242 -0.003764
7.25031 9.14651 7.21482 0.008762 0.006069 -0.001000
3.13673 6.19233 7.17114 -0.008300 -0.001540 -0.001359
1.10299 10.20366 9.27706 0.003278 -0.004086 0.002516
13.41692 12.20136 9.92139 -0.004562 -0.001994 -0.000048
3.58504 0.31902 11.51869 -0.007849 0.000500 0.000329
4.74599 11.73688 11.01451 0.005821 -0.003884 0.002426
13.24437 3.37813 11.20380 0.004514 0.002183 0.001034
11.51231 3.44450 9.41988 0.006661 0.004504 0.001244
1.16972 5.03158 6.90921 -0.001986 -0.006711 0.001404
2.91370 4.40108 8.54548 -0.004073 -0.007190 -0.004337
11.81972 7.32903 3.72564 0.001683 -0.002469 -0.014563
9.74001 8.46236 8.22851 -0.006148 0.001563 0.012206
7.79531 10.69587 2.46146 0.005703 0.009213 0.012513
6.38519 12.59836 1.73540 -0.001343 0.003764 -0.006252
7.88055 1.42032 5.00921 0.004166 -0.000699 -0.001643
9.30030 13.04605 5.74537 0.009060 -0.002926 0.012280
4.04553 2.71495 3.06144 0.004273 0.005096 -0.000811
2.85378 3.46702 0.99746 0.000711 0.004856 0.003018
5.85899 1.52861 12.05386 -0.005891 0.000464 0.002909
7.06868 0.84678 0.61395 -0.007972 0.004165 -0.002220
11.29238 6.64413 10.35253 0.012120 -0.000260 0.006243
3.75001 2.87931 12.22464 -0.010570 -0.002283 -0.003103
-----------------------------------------------------------------------------------
total drift: -0.028264 -0.023188 0.022873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6422004490 eV
energy without entropy= -1428.6909054893 energy(sigma->0) = -1428.65843546
d Force = 0.2755375E-03[ 0.224E-03, 0.327E-03] d Energy = 0.2939453E-03-0.184E-04
d Force =-0.7398480E+00[-0.740E+00,-0.740E+00] d Ewald =-0.7398487E+00 0.734E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000294 1 .order -0.000276 -0.000327 -0.000224
(g-gl).g = 0.218E-02 g.g = 0.203E-02 gl.gl = 0.174E-02
g(Force) = 0.203E-02 g(Stress)= 0.000E+00 ortho =-0.225E-03
gamma = 1.25515
trial = 0.18693
opt step = 0.59211 (harmonic = 0.59211) maximal distance =0.00244822
next E = -1428.642425 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.4304739E-03 (-0.3673420E-01)
number of electron 692.0000101 magnetization
augmentation part 29.5068100 magnetization
free energy = -0.142864177808E+04 energy without entropy= -0.142869047366E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.6061439E-03 (-0.7777069E-03)
number of electron 692.0000101 magnetization
augmentation part 29.5065948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
0.9856
free energy = -0.142864238423E+04 energy without entropy= -0.142869109875E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.3881307E-04 (-0.2122278E-04)
number of electron 692.0000101 magnetization
augmentation part 29.5066956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
0.9787 1.9972
free energy = -0.142864234541E+04 energy without entropy= -0.142869109749E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2897941E-06 (-0.9885394E-05)
number of electron 692.0000101 magnetization
augmentation part 29.5066956 magnetization
free energy = -0.142864234570E+04 energy without entropy= -0.142869103050E+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 -55.2458 3 -55.2640 4 -57.1724 5 -55.1104
6 -55.3138 7 -55.3297 8 -55.2133 9 -57.2527 10 -57.2736
11 -55.3638 12 -54.4479 13 -54.3288 14 -55.8776 15 -54.3816
16 -54.4989 17 -55.6855 18 -54.2629 19 -54.3640 20 -55.4104
21 -54.4182 22 -54.2574 23 -57.4351 24 -55.5417 25 -55.5364
26 -57.4718 27 -55.4384 28 -55.5452 29 -55.5138 30 -55.3615
31 -57.4117 32 -57.4560 33 -55.3301 34 -54.1365 35 -54.0867
36 -55.4458 37 -53.8947 38 -54.1547 39 -55.5880 40 -54.1539
41 -54.3219 42 -55.2714 43 -54.2834 44 -54.1446 45 -57.3188
46 -55.3488 47 -55.4295 48 -57.3140 49 -55.2967 50 -55.4974
51 -55.2719 52 -55.2179 53 -56.9576 54 -57.5085 55 -55.3867
56 -54.2166 57 -54.3060 58 -55.7147 59 -54.1910 60 -54.2888
61 -55.9924 62 -54.4009 63 -54.5732 64 -55.4169 65 -54.6763
66 -54.5194 67 -57.2319 68 -55.4076 69 -55.4043 70 -57.2912
71 -55.2437 72 -55.3468 73 -55.3979 74 -55.3268 75 -57.3355
76 -57.1798 77 -55.3246 78 -54.1878 79 -54.2408 80 -55.7649
81 -54.1516 82 -54.2013 83 -56.4644 84 -55.0544 85 -55.0483
86 -56.0614 87 -55.1961 88 -54.6337 89 -57.8827 90 -55.6111
91 -55.6159 92 -57.7303 93 -55.4224 94 -55.4514 95 -55.4344
96 -55.4129 97 -57.3606 98 -57.3023 99 -55.4559 100 -54.5551
101 -54.4418 102 -55.8774 103 -54.3251 104 -54.5318 105 -55.4711
106 -53.8017 107 -53.8634 108 -53.6619 109 -53.9901 110 -54.0595
111 -70.2762 112 -70.6332 113 -70.9152 114 -70.8844 115 -70.6979
116 -70.5761 117 -70.6038 118 -70.7017 119 -71.2013 120 -70.8028
121 -77.2668 122 -75.8431 123 -75.8153 124 -75.9526 125 -76.0088
126 -76.8722 127 -76.1091 128 -76.1959 129 -76.1499 130 -76.1589
131 -77.3082 132 -76.0968 133 -75.9492 134 -75.5394 135 -75.7609
136 -77.1974 137 -75.8591 138 -76.0247 139 -76.0197 140 -75.8882
141 -77.1439 142 -76.7022 143 -76.4530 144 -76.0770 145 -75.9921
146 -37.9647 147 -38.1183 148 -37.6382 149 -37.6339 150 -37.7577
151 -37.7781 152 -37.4734 153 -37.5190 154 -37.7560 155 -37.6523
156 -38.4170 157 -38.2259 158 -37.2913 159 -37.4144 160 -36.9654
161 -37.2906 162 -37.3451 163 -37.4355 164 -37.5871 165 -37.4512
166 -38.3001 167 -38.1381 168 -37.2495 169 -37.7236 170 -37.4173
171 -37.4451 172 -37.6335 173 -37.7292 174 -38.0357 175 -37.8687
176 -38.1806 177 -38.2762 178 -37.2809 179 -37.6902 180 -37.3811
181 -37.2134 182 -37.8867 183 -38.1259 184 -38.1930 185 -37.7501
186 -38.3415 187 -38.3708 188 -37.7122 189 -37.7572 190 -37.6077
191 -37.8282 192 -36.8909 193 -37.0596 194 -37.3449 195 -37.5788
196 -39.8493 197 -36.8186
E-fermi : -0.4030 XC(G=0): -7.3471 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9944 2.00000
2 -22.6720 2.00000
3 -22.6626 2.00000
4 -22.6296 2.00000
5 -22.6140 2.00000
6 -22.5779 2.00000
7 -22.5683 2.00000
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23 -21.8024 2.00000
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28 -19.8934 2.00000
29 -19.8732 2.00000
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35 -19.3833 2.00000
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51 -16.0242 2.00000
52 -15.9580 2.00000
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63 -14.7544 2.00000
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93 -11.9750 2.00000
94 -11.7500 2.00000
95 -11.7009 2.00000
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97 -11.4652 2.00000
98 -11.4527 2.00000
99 -11.3264 2.00000
100 -11.2117 2.00000
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104 -10.9943 2.00000
105 -10.9804 2.00000
106 -10.8985 2.00000
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108 -10.6935 2.00000
109 -10.6532 2.00000
110 -10.5723 2.00000
111 -10.5502 2.00000
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113 -10.4247 2.00000
114 -10.3819 2.00000
115 -10.3424 2.00000
116 -10.2717 2.00000
117 -10.2676 2.00000
118 -10.2059 2.00000
119 -10.1874 2.00000
120 -10.1086 2.00000
121 -10.0576 2.00000
122 -10.0089 2.00000
123 -9.9216 2.00000
124 -9.8024 2.00000
125 -9.7136 2.00000
126 -9.5762 2.00000
127 -9.4752 2.00000
128 -9.4200 2.00000
129 -9.3297 2.00000
130 -9.2191 2.00000
131 -9.1757 2.00000
132 -9.1152 2.00000
133 -9.0989 2.00000
134 -9.0439 2.00000
135 -8.9533 2.00000
136 -8.8630 2.00000
137 -8.8194 2.00000
138 -8.8013 2.00000
139 -8.7886 2.00000
140 -8.7107 2.00000
141 -8.7011 2.00000
142 -8.4658 2.00000
143 -8.4005 2.00000
144 -8.3520 2.00000
145 -8.2854 2.00000
146 -8.1428 2.00000
147 -8.1083 2.00000
148 -8.0846 2.00000
149 -8.0119 2.00000
150 -7.9042 2.00000
151 -7.8653 2.00000
152 -7.8472 2.00000
153 -7.7988 2.00000
154 -7.7814 2.00000
155 -7.7123 2.00000
156 -7.6741 2.00000
157 -7.6276 2.00000
158 -7.5760 2.00000
159 -7.5293 2.00000
160 -7.4266 2.00000
161 -7.3925 2.00000
162 -7.3450 2.00000
163 -7.2989 2.00000
164 -7.2157 2.00000
165 -7.1949 2.00000
166 -7.1580 2.00000
167 -7.1442 2.00000
168 -7.1228 2.00000
169 -7.1196 2.00000
170 -7.1036 2.00000
171 -7.0563 2.00000
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173 -7.0222 2.00000
174 -7.0061 2.00000
175 -6.9655 2.00000
176 -6.9369 2.00000
177 -6.9142 2.00000
178 -6.8903 2.00000
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180 -6.8228 2.00000
181 -6.8153 2.00000
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183 -6.7492 2.00000
184 -6.7418 2.00000
185 -6.6904 2.00000
186 -6.6866 2.00000
187 -6.6631 2.00000
188 -6.6373 2.00000
189 -6.5904 2.00000
190 -6.5702 2.00000
191 -6.5237 2.00000
192 -6.4794 2.00000
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194 -6.4399 2.00000
195 -6.3992 2.00000
196 -6.3834 2.00000
197 -6.3789 2.00000
198 -6.3575 2.00000
199 -6.3375 2.00000
200 -6.2965 2.00000
201 -6.2710 2.00000
202 -6.2253 2.00000
203 -6.1963 2.00000
204 -6.1807 2.00000
205 -6.1467 2.00000
206 -6.1289 2.00000
207 -6.1074 2.00000
208 -6.0991 2.00000
209 -6.0534 2.00000
210 -6.0236 2.00000
211 -6.0052 2.00000
212 -5.9941 2.00000
213 -5.9530 2.00000
214 -5.9432 2.00000
215 -5.9206 2.00000
216 -5.9063 2.00000
217 -5.8910 2.00000
218 -5.8704 2.00000
219 -5.8522 2.00000
220 -5.8302 2.00000
221 -5.7977 2.00000
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223 -5.7548 2.00000
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226 -5.6826 2.00000
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229 -5.5784 2.00000
230 -5.5514 2.00000
231 -5.5325 2.00000
232 -5.5173 2.00000
233 -5.5154 2.00000
234 -5.4612 2.00000
235 -5.4489 2.00000
236 -5.4008 2.00000
237 -5.3785 2.00000
238 -5.3567 2.00000
239 -5.3261 2.00000
240 -5.3089 2.00000
241 -5.2864 2.00000
242 -5.2573 2.00000
243 -5.2408 2.00000
244 -5.2045 2.00000
245 -5.1910 2.00000
246 -5.1786 2.00000
247 -5.1214 2.00000
248 -5.1054 2.00000
249 -5.0924 2.00000
250 -5.0812 2.00000
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252 -5.0103 2.00000
253 -4.9790 2.00000
254 -4.9632 2.00000
255 -4.9424 2.00000
256 -4.9201 2.00000
257 -4.8542 2.00000
258 -4.8429 2.00000
259 -4.8168 2.00000
260 -4.7842 2.00000
261 -4.7683 2.00000
262 -4.7403 2.00000
263 -4.6947 2.00000
264 -4.6418 2.00000
265 -4.6282 2.00000
266 -4.5611 2.00000
267 -4.4904 2.00000
268 -4.3998 2.00000
269 -4.3441 2.00000
270 -4.3166 2.00000
271 -4.2974 2.00000
272 -4.1464 2.00000
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274 -4.1113 2.00000
275 -4.0806 2.00000
276 -3.9933 2.00000
277 -3.9918 2.00000
278 -3.8659 2.00000
279 -3.8140 2.00000
280 -3.7086 2.00000
281 -3.6059 2.00000
282 -3.5640 2.00000
283 -3.4541 2.00000
284 -3.4465 2.00000
285 -3.4235 2.00000
286 -3.4111 2.00000
287 -3.2716 2.00000
288 -3.1380 2.00000
289 -3.0616 2.00000
290 -2.9868 2.00000
291 -2.9354 2.00000
292 -2.9096 2.00000
293 -2.8745 2.00000
294 -2.8708 2.00000
295 -2.8495 2.00000
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298 -2.7548 2.00000
299 -2.7454 2.00000
300 -2.6829 2.00000
301 -2.6414 2.00000
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303 -2.6034 2.00000
304 -2.5651 2.00000
305 -2.5168 2.00000
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310 -2.3770 2.00000
311 -2.3593 2.00000
312 -2.3250 2.00000
313 -2.3039 2.00000
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315 -2.2373 2.00000
316 -2.2213 2.00000
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342 -0.9021 2.00236
343 -0.7303 2.04275
344 -0.6520 2.07079
345 -0.5616 1.97661
346 -0.5395 1.90748
347 0.4869 -0.00000
348 0.5846 -0.00000
349 0.7830 -0.00000
350 0.8420 -0.00000
351 1.0172 -0.00000
352 1.1461 -0.00000
353 1.6005 -0.00000
354 1.6231 -0.00000
355 1.7683 -0.00000
356 1.7929 -0.00000
357 1.8438 -0.00000
358 1.9077 -0.00000
359 1.9208 -0.00000
360 2.1123 -0.00000
361 2.1733 -0.00000
362 2.6795 -0.00000
363 2.9218 -0.00000
364 3.0163 -0.00000
365 3.0271 -0.00000
366 3.0768 -0.00000
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368 3.1872 -0.00000
369 3.2258 -0.00000
370 3.3007 -0.00000
371 3.3148 -0.00000
372 3.3554 -0.00000
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375 3.5430 -0.00000
376 3.5481 -0.00000
377 3.5862 -0.00000
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379 3.6870 -0.00000
380 3.7744 -0.00000
381 3.8119 -0.00000
382 3.9911 -0.00000
383 4.0683 -0.00000
384 4.1708 -0.00000
385 4.3966 -0.00000
386 4.5630 -0.00000
387 4.6070 -0.00000
388 4.6302 -0.00000
389 4.6570 -0.00000
390 4.6716 -0.00000
391 4.7249 -0.00000
392 4.7600 -0.00000
393 4.8018 -0.00000
394 4.8242 -0.00000
395 4.8661 -0.00000
396 4.9369 0.00000
397 4.9575 0.00000
398 4.9838 0.00000
399 5.0060 0.00000
400 5.0289 0.00000
401 5.0420 0.00000
402 5.0909 0.00000
403 5.1016 0.00000
404 5.1330 0.00000
405 5.2162 0.00000
406 5.2473 0.00000
407 5.3683 0.00000
408 5.4085 0.00000
409 5.4660 0.00000
410 5.5344 0.00000
411 5.6010 0.00000
412 5.6665 0.00000
413 5.7040 0.00000
414 5.8010 0.00000
415 5.8724 0.00000
416 5.9431 0.00000
417 5.9853 0.00000
418 6.0764 0.00000
419 6.1424 0.00000
420 6.1747 0.00000
421 6.2124 0.00000
422 6.2755 0.00000
423 6.3200 0.00000
424 6.3519 0.00000
425 6.3614 0.00000
426 6.4298 0.00000
427 6.5086 0.00000
428 6.5623 0.00000
429 6.5862 0.00000
430 6.6733 0.00000
431 6.6926 0.00000
432 6.7146 0.00000
433 6.7264 0.00000
434 6.7790 0.00000
435 6.7925 0.00000
436 6.8458 0.00000
437 6.8759 0.00000
438 6.9154 0.00000
439 6.9377 0.00000
440 6.9938 0.00000
441 7.0022 0.00000
442 7.0241 0.00000
443 7.0767 0.00000
444 7.1321 0.00000
445 7.1440 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
-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 -18.584 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
9.114 -4.351 -0.450 -0.031 -0.309 -0.105 -0.003 -0.069
-4.351 2.228 0.285 0.053 0.237 0.067 0.003 0.045
-0.450 0.285 1.887 -0.198 0.245 0.204 -0.039 0.035
-0.031 0.053 -0.198 1.398 0.210 -0.039 0.119 0.027
-0.309 0.237 0.245 0.210 1.523 0.034 0.028 0.130
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 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 -3792.21959 178.06407 -2962.84562 -171.11232 2245.68728 1142.33587
Hartree 6036.91522 9716.97094 6528.24159 -300.16260 1144.84804 224.41789
E(xc) -2772.58430 -2774.17695 -2772.06094 1.01316 5.76237 4.91958
Local -10878.41816-18614.84849-12252.91782 498.31681 -3319.87588 -1286.55187
n-local -1259.75055 -1258.64684 -1257.85998 -8.24828 0.16356 -5.22481
augment 137.11406 139.37272 140.79874 -0.35546 2.28947 0.22553
Kinetic 11612.63347 11700.84923 11661.60006 -17.20599 -80.17932 -75.72131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4954573 -16.6009497 -19.2295889 2.2453228 -1.3044880 4.4008819
in kB -13.3668122 -10.8268761 -12.5412329 1.4643640 -0.8507664 2.8701854
external PRESSURE = -12.2449738 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.102E+02 0.393E+01 0.596E+02 0.455E-12 -.130E-11 -.419E-12 -.102E+02 -.394E+01 -.595E+02 -.568E-01 -.310E-01 -.689E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62043 6.01048 11.88038 -0.014425 -0.025787 0.002740
0.30984 6.71692 12.48091 0.001333 0.008656 0.004742
0.39304 7.99018 11.89852 -0.002730 -0.007873 0.000747
12.78295 8.09899 10.86788 -0.005229 0.022421 -0.036368
1.31324 8.93809 12.33098 0.003676 0.011169 0.004157
2.12313 8.53054 13.38472 0.000041 -0.005715 -0.004192
2.04978 7.25046 0.48221 -0.003398 0.001093 -0.001461
1.14811 6.29187 0.03553 0.002484 -0.012040 0.004519
2.89393 7.22991 1.70433 -0.003826 -0.012570 0.005781
3.01289 9.36746 0.75417 -0.004768 0.004199 -0.015414
3.65644 9.13450 3.12319 -0.010514 -0.006441 0.008050
4.59505 10.15547 3.25686 -0.002521 0.001644 0.009411
4.68676 10.87354 4.45061 0.020347 0.021444 -0.007198
3.83310 10.54807 5.50211 0.000639 0.024704 0.045306
2.89897 9.51225 5.37743 -0.024521 -0.006485 0.010172
2.81011 8.80629 4.19187 0.004891 0.002494 -0.002396
4.47874 12.35372 7.02079 0.014057 0.009210 0.003715
5.86719 12.45440 7.06172 0.000019 0.018573 0.001275
6.44486 0.04524 7.64108 -0.012029 -0.001508 0.011230
5.63177 1.05230 8.16440 -0.018961 -0.017604 -0.014741
4.23915 0.95760 8.07975 0.005561 -0.017617 -0.000715
3.66776 13.37504 7.50392 0.008699 -0.002797 -0.004896
7.17960 2.07929 9.86645 -0.020457 0.014806 -0.020601
7.30019 3.45277 10.42767 0.005607 -0.002128 0.002959
6.34744 4.26603 9.80611 -0.011188 -0.013978 -0.014737
5.66187 3.46482 8.77062 0.007693 -0.009092 -0.000027
6.14933 5.60080 10.14246 0.015157 0.016994 0.013547
7.02245 6.08764 11.10668 -0.006318 0.005841 -0.006233
7.99512 5.28283 11.70448 0.015613 0.006520 0.010126
8.15965 3.93457 11.40849 -0.005612 0.003698 0.007159
8.85028 6.14216 12.55112 0.017103 -0.004509 0.017440
7.22066 7.48459 11.57426 -0.011641 0.018574 0.012643
9.27294 8.60135 12.53255 0.019256 -0.006760 0.000729
10.26638 8.54898 0.04632 0.007766 0.017026 0.012981
11.25342 9.52544 0.08390 0.001401 -0.003790 0.000263
11.22950 10.57666 12.64142 -0.007600 0.006682 -0.011593
10.20365 10.67431 11.70157 -0.009360 -0.009758 -0.015640
9.22805 9.68444 11.63992 -0.005673 0.008408 0.006064
12.57818 12.02447 0.42260 0.005818 0.000877 -0.009155
0.44710 12.15316 0.79863 -0.012879 -0.000134 0.003146
0.76584 12.55387 2.10173 -0.001878 -0.006883 -0.000259
13.20597 12.85903 2.99194 -0.003005 0.010293 -0.003058
11.87218 12.83867 2.56058 0.001144 -0.010208 -0.005284
11.55230 12.40677 1.28946 0.010294 0.003110 -0.005560
12.55203 12.38179 5.28645 0.014679 -0.001516 -0.007876
12.60611 13.09849 6.56562 -0.006620 0.004616 0.003678
0.18874 0.48109 6.49846 0.001755 -0.001175 -0.011338
0.67402 0.52887 5.07479 0.000527 -0.001107 -0.013747
0.60635 1.17535 7.63073 0.011504 0.000191 -0.001697
13.30788 0.97208 8.77971 -0.011358 0.004671 0.002763
12.14524 0.20654 8.75809 -0.000298 -0.002069 -0.001110
11.78209 12.95873 7.67074 0.003681 0.004753 0.002408
11.45360 0.31020 10.05556 0.010748 -0.000113 -0.002258
0.04139 1.49898 10.19243 -0.008268 0.001340 -0.001196
11.91746 1.48350 12.21027 -0.013870 -0.009517 0.006531
10.56695 1.49648 12.60693 -0.012322 0.011301 0.006784
10.19869 1.94592 0.40368 -0.000809 0.000562 0.001006
11.16873 2.41315 1.29206 0.004659 -0.002384 0.016107
12.51524 2.37466 0.92136 -0.001730 -0.002855 -0.010623
12.89064 1.90179 13.13723 -0.001399 0.005308 -0.005269
9.77307 3.41129 3.05353 -0.002802 0.007006 -0.002226
8.82382 4.05992 2.25543 -0.003773 0.000109 0.017532
7.76047 4.74382 2.85314 -0.009391 -0.002906 0.008892
7.63316 4.78408 4.24078 0.018595 0.007732 -0.006336
8.57920 4.11925 5.03467 -0.005108 -0.009391 -0.006153
9.63682 3.43265 4.45045 -0.006331 0.005294 -0.017073
5.39947 5.41174 5.41214 -0.001659 -0.021475 -0.028216
5.12421 6.55500 6.35773 -0.015014 -0.003808 0.000834
6.23367 7.40925 6.34609 -0.006185 0.001362 0.004038
7.18025 6.91655 5.32294 0.017693 -0.026927 -0.026459
6.37687 8.49428 7.20748 -0.001014 0.010437 0.004445
5.30554 8.70667 8.06337 0.002586 -0.000509 0.004166
4.15231 7.92034 8.02720 0.000569 0.006439 0.002409
4.02982 6.81188 7.18529 0.008166 -0.006305 0.001376
3.14928 8.54920 8.93489 0.018271 0.018490 -0.000459
5.10628 9.81244 9.03073 -0.008022 0.001533 0.006368
3.04540 10.84549 10.00229 -0.022155 -0.003663 -0.007159
1.68119 11.00311 9.73247 -0.020306 0.005833 0.002148
1.01461 12.17531 10.08238 0.008285 0.006120 0.004064
1.72061 13.25543 10.62092 0.010906 -0.000438 0.006743
3.05087 13.05560 11.00632 0.006820 -0.010184 0.001438
3.70520 11.85591 10.72412 -0.000422 -0.002526 -0.006831
1.50238 3.63997 10.02801 0.027127 -0.005066 0.034969
0.09808 3.07429 10.19220 -0.014092 0.002472 0.012245
12.56883 3.60884 9.21091 0.006669 0.000464 0.000455
12.96252 4.32821 8.13386 0.012455 0.004990 -0.007934
0.90037 4.54705 7.84794 -0.002305 -0.000170 -0.009784
1.86131 4.18963 8.73002 0.000143 0.008416 -0.010944
11.08028 5.90530 7.93513 -0.011123 0.016076 0.000023
10.87225 7.03478 7.02256 -0.000039 -0.007589 0.018924
11.51335 6.75066 5.80836 0.010314 -0.014798 -0.005481
12.29622 5.50198 5.98973 -0.000285 -0.007875 -0.013907
11.38791 7.57819 4.69507 0.004572 -0.005258 0.014147
10.63185 8.72518 4.91312 -0.013226 0.023207 -0.016341
10.11018 9.05551 6.16578 -0.009291 0.009725 0.006148
10.18964 8.21783 7.26626 0.002223 -0.006977 -0.005765
9.33188 10.30377 6.04326 0.011743 -0.001006 -0.038130
10.09956 9.71159 3.93552 0.001503 -0.011673 0.001259
8.61867 11.74287 4.16075 0.000272 -0.027569 -0.011103
7.82500 11.63509 3.01445 0.000083 -0.000651 -0.008632
7.04066 12.71154 2.59818 0.000747 0.012376 0.015813
7.05222 0.36245 3.34247 0.023903 -0.016904 0.015990
7.89016 0.48244 4.45763 -0.012136 0.006606 -0.008012
8.67289 12.95417 4.86231 -0.001737 0.001247 -0.005720
5.60278 1.72665 1.95026 0.006988 -0.002283 0.026751
4.42139 2.46330 2.06844 -0.025153 0.021246 0.034742
3.76831 2.87798 0.91083 0.001727 -0.007723 -0.003632
4.27516 2.55147 13.12005 -0.001162 0.004767 -0.006122
5.45265 1.80991 13.02631 -0.002429 -0.003538 0.005994
6.13583 1.40368 0.70131 0.038830 -0.024662 -0.026763
12.07685 6.89924 10.96260 -0.001403 -0.014646 0.012833
3.39170 8.54965 1.85385 0.007063 0.010851 0.012679
6.18889 2.16312 8.85292 -0.006734 -0.008955 -0.009056
8.41697 7.47867 12.33521 0.013360 0.019231 0.007168
13.38570 13.07626 4.39021 -0.000445 0.001964 -0.003172
12.27576 1.06355 10.89430 0.003489 0.009239 0.004304
6.71185 5.66367 4.90373 0.005784 -0.009132 -0.010823
3.74921 9.72027 9.46727 -0.001547 0.000363 0.003685
12.04379 5.06842 7.33665 0.006894 -0.009781 -0.004519
9.30774 10.61995 4.67996 -0.004529 0.003449 0.028316
3.80005 11.17898 6.72130 -0.012404 -0.021795 -0.010201
12.20319 4.88506 12.12505 0.010846 0.026707 -0.007829
12.53329 9.00327 10.08262 0.009599 -0.021881 0.025219
3.09042 6.30598 2.47904 0.002111 -0.000065 -0.005686
3.31870 10.54033 0.60742 0.001635 -0.002108 0.000040
12.25519 11.52420 12.63842 0.009896 0.008474 0.011913
7.75821 1.06462 10.21460 0.004978 -0.005897 0.009360
4.81208 3.83924 7.97378 0.008317 -0.001808 0.003244
9.76724 5.78499 13.27389 -0.018103 0.005119 -0.014913
6.51464 8.45586 11.34587 0.010093 -0.013492 -0.000576
10.91945 2.79420 2.60347 -0.009540 -0.001033 -0.008294
11.94235 11.34838 5.04626 -0.006580 -0.006017 0.001739
1.50708 1.26060 4.57170 -0.011262 -0.009387 0.010789
10.35057 13.37418 10.31299 -0.013397 -0.001994 -0.003353
2.27871 3.69547 10.98908 -0.020796 -0.001984 -0.032320
1.22541 1.00894 10.82741 0.002236 -0.006483 0.004754
4.69923 4.46377 5.12135 0.021474 0.038810 0.017722
8.17972 7.47154 4.88667 -0.019417 -0.004814 0.008723
2.01113 8.14981 9.15017 -0.019884 -0.015886 0.002768
5.91697 10.65649 9.36503 -0.002252 -0.010146 -0.005011
6.23622 1.44180 3.14762 -0.010420 0.016328 -0.009195
10.52934 5.69778 9.01498 -0.001635 -0.006690 0.012490
13.03870 4.93640 5.20645 -0.003643 0.003325 0.009467
8.77540 10.92070 6.94808 -0.003649 0.001960 0.008153
10.24365 9.73234 2.72789 -0.001232 0.003513 0.005341
1.35418 9.94365 11.91707 -0.000705 -0.008227 0.000209
1.05518 5.30670 0.49381 0.001054 0.005857 0.004250
5.22945 10.41812 2.41368 0.012761 0.004929 -0.012604
5.40058 11.69146 4.54031 -0.018552 -0.022011 0.002719
2.22155 9.30290 6.20698 0.018363 0.007510 -0.023719
2.06515 8.01876 4.08269 -0.005514 -0.003551 -0.005044
6.51365 11.64889 6.71926 -0.012988 0.009023 0.005621
7.52746 0.10115 7.73878 0.014793 0.002370 -0.001432
3.61111 1.73558 8.50667 0.004236 0.018688 0.004114
2.58958 13.23149 7.48985 0.026745 0.006887 0.004594
5.39618 6.22157 9.66046 -0.010926 0.001401 -0.012004
8.93371 3.32663 11.87626 0.005845 -0.002278 0.011455
10.28393 7.74247 0.77157 -0.004170 0.003308 -0.006123
12.02162 9.48485 0.85542 -0.016405 0.004216 -0.012820
10.16399 11.52152 11.01884 0.010040 -0.012904 0.009727
8.43155 9.76753 10.90140 0.013087 0.003709 -0.009729
1.24337 11.88766 0.10349 0.006404 0.001799 0.000331
1.80772 12.58290 2.42115 0.010221 0.003710 0.006669
11.07509 13.13466 3.24180 -0.003287 0.004591 0.004420
10.51259 12.33906 0.97160 0.010452 0.002394 -0.000636
1.47036 1.83769 7.59894 0.000058 -0.002650 -0.000183
10.92218 12.28778 7.70435 -0.011025 -0.003659 -0.003107
9.80027 1.12274 11.93073 0.000173 0.000285 -0.006900
9.14941 1.90937 0.69653 0.008853 -0.000668 -0.003983
13.27313 2.69310 1.63910 -0.003639 -0.002262 -0.001126
0.47873 1.86100 12.88528 0.000820 -0.000513 -0.000726
8.94974 4.09814 1.17640 -0.000215 -0.000666 0.008606
7.04234 5.28028 2.23108 0.000505 0.002468 -0.000573
8.49289 4.16310 6.12270 -0.002322 0.004667 0.003467
10.38764 2.92637 5.05940 -0.005779 0.004102 -0.001037
7.24956 9.14696 7.21500 0.001794 -0.002959 -0.003256
3.13620 6.19210 7.17069 -0.011820 -0.002091 -0.001448
1.10229 10.20364 9.27705 0.004203 -0.009083 0.000006
13.41582 12.20146 9.92127 0.010642 -0.006502 0.001015
3.58475 0.31905 11.51851 -0.014708 -0.006684 -0.004703
4.74537 11.73605 11.01390 0.003872 0.000298 0.003851
13.24539 3.37813 11.20403 0.008448 0.000445 -0.009659
11.51271 3.44483 9.42025 -0.005190 0.001568 0.005353
1.16939 5.03102 6.90827 -0.003407 -0.009469 0.008089
2.91384 4.40002 8.54399 0.001831 -0.006304 -0.003574
11.81986 7.32862 3.72588 0.000605 -0.001077 -0.016542
9.74015 8.46232 8.22897 -0.001027 -0.002503 0.003809
7.79540 10.69595 2.46219 0.005574 0.001408 0.008855
6.38568 12.59866 1.73560 0.003183 0.002022 -0.001582
7.88191 1.42013 5.00992 0.002696 -0.000111 -0.002588
9.30080 13.04509 5.74592 0.007654 -0.000194 0.010934
4.04691 2.71593 3.06228 0.012783 -0.000766 -0.018151
2.85440 3.46722 0.99856 -0.006242 0.009684 0.006028
5.85759 1.52783 12.05433 -0.002412 -0.001164 -0.005976
7.06847 0.84638 0.61353 -0.022250 0.013335 -0.000992
11.29316 6.64301 10.35297 0.008730 -0.001291 0.003058
3.74894 2.87858 12.22536 -0.009719 -0.003260 0.001008
-----------------------------------------------------------------------------------
total drift: -0.022136 -0.037791 0.051102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6423457042 eV
energy without entropy= -1428.6910305003 energy(sigma->0) = -1428.65857397
d Force = 0.7488719E-04[-0.336E-03, 0.485E-03] d Energy = 0.1452552E-03-0.704E-04
d Force =-0.1602606E+01[-0.160E+01,-0.160E+01] d Ewald =-0.1602606E+01 0.192E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6824502E-04 (-0.6126421E-02)
number of electron 692.0000100 magnetization
augmentation part 29.5068596 magnetization
free energy = -0.142864227717E+04 energy without entropy= -0.142869099496E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1008491E-03 (-0.1309163E-03)
number of electron 692.0000100 magnetization
augmentation part 29.5069113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
0.9520
free energy = -0.142864237802E+04 energy without entropy= -0.142869107636E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.8419687E-05 (-0.3257616E-05)
number of electron 692.0000100 magnetization
augmentation part 29.5069113 magnetization
free energy = -0.142864236960E+04 energy without entropy= -0.142869105347E+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 -55.2455 3 -55.2636 4 -57.1722 5 -55.1104
6 -55.3136 7 -55.3296 8 -55.2132 9 -57.2530 10 -57.2735
11 -55.3637 12 -54.4481 13 -54.3287 14 -55.8780 15 -54.3811
16 -54.4989 17 -55.6857 18 -54.2633 19 -54.3646 20 -55.4109
21 -54.4187 22 -54.2575 23 -57.4346 24 -55.5415 25 -55.5365
26 -57.4722 27 -55.4383 28 -55.5448 29 -55.5138 30 -55.3614
31 -57.4119 32 -57.4558 33 -55.3297 34 -54.1361 35 -54.0862
36 -55.4453 37 -53.8942 38 -54.1544 39 -55.5872 40 -54.1534
41 -54.3218 42 -55.2707 43 -54.2832 44 -54.1440 45 -57.3187
46 -55.3487 47 -55.4294 48 -57.3138 49 -55.2969 50 -55.4974
51 -55.2722 52 -55.2181 53 -56.9575 54 -57.5077 55 -55.3862
56 -54.2161 57 -54.3058 58 -55.7147 59 -54.1907 60 -54.2885
61 -55.9924 62 -54.4009 63 -54.5731 64 -55.4168 65 -54.6762
66 -54.5194 67 -57.2314 68 -55.4070 69 -55.4041 70 -57.2913
71 -55.2430 72 -55.3465 73 -55.3977 74 -55.3266 75 -57.3356
76 -57.1803 77 -55.3255 78 -54.1884 79 -54.2412 80 -55.7649
81 -54.1517 82 -54.2017 83 -56.4641 84 -55.0534 85 -55.0479
86 -56.0612 87 -55.1953 88 -54.6333 89 -57.8832 90 -55.6116
91 -55.6161 92 -57.7299 93 -55.4226 94 -55.4518 95 -55.4347
96 -55.4130 97 -57.3604 98 -57.3025 99 -55.4572 100 -54.5558
101 -54.4426 102 -55.8775 103 -54.3259 104 -54.5326 105 -55.4720
106 -53.8019 107 -53.8639 108 -53.6625 109 -53.9907 110 -54.0596
111 -70.2748 112 -70.6331 113 -70.9157 114 -70.8838 115 -70.6975
116 -70.5758 117 -70.6033 118 -70.7025 119 -71.2015 120 -70.8033
121 -77.2665 122 -75.8456 123 -75.8146 124 -75.9531 125 -76.0095
126 -76.8727 127 -76.1086 128 -76.1950 129 -76.1506 130 -76.1598
131 -77.3072 132 -76.0969 133 -75.9492 134 -75.5392 135 -75.7616
136 -77.1957 137 -75.8607 138 -76.0239 139 -76.0206 140 -75.8873
141 -77.1439 142 -76.7023 143 -76.4533 144 -76.0770 145 -75.9911
146 -37.9650 147 -38.1187 148 -37.6374 149 -37.6349 150 -37.7593
151 -37.7778 152 -37.4740 153 -37.5171 154 -37.7543 155 -37.6535
156 -38.4160 157 -38.2259 158 -37.2915 159 -37.4155 160 -36.9654
161 -37.2908 162 -37.3439 163 -37.4352 164 -37.5868 165 -37.4504
166 -38.2994 167 -38.1378 168 -37.2484 169 -37.7229 170 -37.4173
171 -37.4455 172 -37.6324 173 -37.7290 174 -38.0364 175 -37.8686
176 -38.1823 177 -38.2747 178 -37.2800 179 -37.6908 180 -37.3827
181 -37.2144 182 -37.8881 183 -38.1244 184 -38.1930 185 -37.7490
186 -38.3410 187 -38.3718 188 -37.7116 189 -37.7590 190 -37.6077
191 -37.8278 192 -36.8933 193 -37.0588 194 -37.3447 195 -37.5813
196 -39.8492 197 -36.8201
E-fermi : -0.4027 XC(G=0): -7.3471 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9942 2.00000
2 -22.6693 2.00000
3 -22.6635 2.00000
4 -22.6292 2.00000
5 -22.6140 2.00000
6 -22.5789 2.00000
7 -22.5677 2.00000
8 -22.5370 2.00000
9 -22.4703 2.00000
10 -22.4459 2.00000
11 -22.4065 2.00000
12 -22.3967 2.00000
13 -22.3541 2.00000
14 -22.2947 2.00000
15 -22.2227 2.00000
16 -22.1073 2.00000
17 -22.0884 2.00000
18 -21.9829 2.00000
19 -21.9344 2.00000
20 -21.9009 2.00000
21 -21.8855 2.00000
22 -21.8621 2.00000
23 -21.8005 2.00000
24 -21.7371 2.00000
25 -21.4940 2.00000
26 -20.2814 2.00000
27 -19.9568 2.00000
28 -19.8935 2.00000
29 -19.8733 2.00000
30 -19.7739 2.00000
31 -19.7423 2.00000
32 -19.7344 2.00000
33 -19.6902 2.00000
34 -19.6479 2.00000
35 -19.3830 2.00000
36 -18.1676 2.00000
37 -18.1093 2.00000
38 -17.9803 2.00000
39 -17.9336 2.00000
40 -17.7581 2.00000
41 -17.2854 2.00000
42 -17.1322 2.00000
43 -17.1167 2.00000
44 -16.9789 2.00000
45 -16.9086 2.00000
46 -16.8502 2.00000
47 -16.7662 2.00000
48 -16.6898 2.00000
49 -16.5927 2.00000
50 -16.4097 2.00000
51 -16.0242 2.00000
52 -15.9580 2.00000
53 -15.8619 2.00000
54 -15.7568 2.00000
55 -15.6281 2.00000
56 -15.3685 2.00000
57 -15.2778 2.00000
58 -15.2607 2.00000
59 -15.0723 2.00000
60 -15.0135 2.00000
61 -14.9953 2.00000
62 -14.7852 2.00000
63 -14.7547 2.00000
64 -14.7253 2.00000
65 -14.4249 2.00000
66 -14.3406 2.00000
67 -14.2888 2.00000
68 -14.2247 2.00000
69 -14.1992 2.00000
70 -14.1784 2.00000
71 -14.0889 2.00000
72 -14.0307 2.00000
73 -13.9919 2.00000
74 -13.9728 2.00000
75 -13.9288 2.00000
76 -13.8699 2.00000
77 -13.7151 2.00000
78 -13.6501 2.00000
79 -13.4936 2.00000
80 -13.3885 2.00000
81 -13.0459 2.00000
82 -12.9250 2.00000
83 -12.8857 2.00000
84 -12.7943 2.00000
85 -12.6647 2.00000
86 -12.5716 2.00000
87 -12.5527 2.00000
88 -12.5089 2.00000
89 -12.4503 2.00000
90 -12.2899 2.00000
91 -12.1749 2.00000
92 -12.0029 2.00000
93 -11.9747 2.00000
94 -11.7496 2.00000
95 -11.7008 2.00000
96 -11.6232 2.00000
97 -11.4653 2.00000
98 -11.4528 2.00000
99 -11.3264 2.00000
100 -11.2119 2.00000
101 -11.1678 2.00000
102 -11.0723 2.00000
103 -11.0442 2.00000
104 -10.9941 2.00000
105 -10.9803 2.00000
106 -10.8983 2.00000
107 -10.8344 2.00000
108 -10.6931 2.00000
109 -10.6530 2.00000
110 -10.5723 2.00000
111 -10.5502 2.00000
112 -10.5332 2.00000
113 -10.4244 2.00000
114 -10.3816 2.00000
115 -10.3420 2.00000
116 -10.2716 2.00000
117 -10.2675 2.00000
118 -10.2055 2.00000
119 -10.1873 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 -3792.02982 177.78387 -2963.41012 -171.13601 2245.75346 1141.89204
Hartree 6036.85483 9716.69406 6527.84233 -300.22248 1144.95716 224.11641
E(xc) -2772.58252 -2774.17690 -2772.06273 1.01329 5.76230 4.91858
Local -10878.51545-18614.32280-12251.94601 498.41589 -3320.07774 -1285.80396
n-local -1259.75765 -1258.64586 -1257.85804 -8.25142 0.16515 -5.22558
augment 137.11340 139.37413 140.79882 -0.35527 2.29075 0.22584
Kinetic 11612.60661 11700.86122 11661.58027 -17.19710 -80.16612 -75.70048
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4962038 -16.6179171 -19.2411041 2.2668956 -1.3150469 4.4228434
in kB -13.3672991 -10.8379420 -12.5487430 1.4784334 -0.8576528 2.8845083
external PRESSURE = -12.2513281 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
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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 0.179E+02 0.125E+02 -.692E+02 -.201E+02 -.162E+02 0.417E+01 0.218E+01 0.375E+01 -.292E-03 0.575E-03 0.719E-04
0.651E+02 0.121E+02 -.876E+01 -.707E+02 -.123E+02 0.103E+02 0.557E+01 0.223E+00 -.154E+01 -.221E-03 0.384E-03 -.307E-03
-.623E+02 -.320E+02 -.495E+02 0.664E+02 0.337E+02 0.533E+02 -.402E+01 -.167E+01 -.384E+01 -.129E-03 0.247E-03 0.205E-03
-.712E+02 -.831E+01 -.316E+02 0.770E+02 0.806E+01 0.302E+02 -.576E+01 0.250E+00 0.132E+01 -.883E-04 -.770E-04 -.337E-03
0.117E+02 -.737E+01 0.423E+02 -.109E+02 0.768E+01 -.482E+02 -.733E+00 -.305E+00 0.588E+01 -.403E-03 0.834E-04 -.132E-03
0.485E+02 -.340E+02 0.473E+02 -.523E+02 0.369E+02 -.506E+02 0.384E+01 -.284E+01 0.330E+01 -.150E-03 -.205E-03 0.937E-05
-.187E+01 0.149E+02 -.592E+02 0.142E+01 -.147E+02 0.649E+02 0.450E+00 -.210E+00 -.569E+01 -.329E-03 0.494E-04 0.364E-04
-.377E+02 0.289E+02 -.381E+02 0.416E+02 -.316E+02 0.413E+02 -.399E+01 0.267E+01 -.317E+01 0.408E-04 -.180E-03 -.431E-04
-.401E+02 -.252E+02 -.923E+01 0.448E+02 0.288E+02 0.931E+01 -.472E+01 -.361E+01 -.882E-01 -.105E-03 0.363E-03 -.813E-04
0.554E+02 0.321E+02 0.177E+02 -.603E+02 -.355E+02 -.178E+02 0.485E+01 0.339E+01 0.851E-01 -.343E-04 0.273E-03 -.422E-03
0.416E+02 0.311E+02 0.383E+02 -.449E+02 -.356E+02 -.407E+02 0.324E+01 0.444E+01 0.242E+01 -.116E-03 0.314E-03 -.134E-04
0.478E+02 0.298E+02 0.110E+02 -.537E+02 -.298E+02 -.118E+02 0.588E+01 0.171E-01 0.837E+00 0.775E-04 -.290E-03 -.265E-03
-.458E+02 -.331E+02 -.479E+02 0.486E+02 0.374E+02 0.507E+02 -.284E+01 -.426E+01 -.277E+01 -.205E-03 0.191E-03 -.325E-04
-.680E+02 -.658E+01 -.527E+02 0.738E+02 0.591E+01 0.542E+02 -.576E+01 0.671E+00 -.154E+01 -.162E-03 -.416E-03 -.295E-03
0.572E+01 -.264E+02 -.579E+02 -.738E+01 0.280E+02 0.631E+02 0.166E+01 -.167E+01 -.517E+01 0.105E-03 0.300E-03 0.574E-03
0.731E+02 0.114E+02 -.369E+00 -.788E+02 -.122E+02 0.153E+01 0.572E+01 0.791E+00 -.116E+01 -.889E-04 0.580E-04 0.103E-03
-.338E+02 -.271E+02 0.652E+02 0.353E+02 0.296E+02 -.703E+02 -.150E+01 -.251E+01 0.514E+01 0.106E-04 -.452E-03 -.410E-03
-.410E+02 -.186E+02 0.147E+02 0.468E+02 0.197E+02 -.157E+02 -.576E+01 -.108E+01 0.102E+01 -.902E-04 -.681E-03 -.693E-03
-.406E+02 0.217E+02 0.638E+02 0.429E+02 -.231E+02 -.690E+02 -.232E+01 0.136E+01 0.526E+01 0.116E-04 -.221E-03 0.164E-03
0.241E+02 -.179E+02 -.567E+02 -.265E+02 0.193E+02 0.619E+02 0.240E+01 -.138E+01 -.523E+01 0.274E-03 -.848E-04 0.793E-04
0.230E+02 0.500E+02 0.552E+02 -.231E+02 -.550E+02 -.582E+02 0.974E-01 0.503E+01 0.299E+01 -.221E-04 -.289E-04 0.628E-03
0.382E+02 0.214E+02 0.617E+02 -.417E+02 -.221E+02 -.663E+02 0.352E+01 0.619E+00 0.464E+01 0.949E-04 0.240E-03 0.156E-03
-.664E+00 -.467E+02 -.371E+02 0.589E+00 0.518E+02 0.400E+02 0.783E-01 -.507E+01 -.294E+01 0.509E-03 -.460E-03 0.135E-03
-.273E+02 -.338E+02 -.468E+02 0.307E+02 0.343E+02 0.516E+02 -.333E+01 -.478E+00 -.479E+01 -.760E-04 -.206E-03 0.121E-04
0.377E+02 -.163E+02 -.445E+02 -.397E+02 0.176E+02 0.498E+02 0.201E+01 -.138E+01 -.536E+01 0.944E-03 0.518E-03 0.456E-03
0.443E+02 -.302E+02 -.178E+02 -.491E+02 0.333E+02 0.183E+02 0.481E+01 -.313E+01 -.487E+00 0.404E-03 0.193E-03 0.662E-03
-.136E+02 0.260E+02 0.250E+02 0.157E+02 -.276E+02 -.301E+02 -.215E+01 0.154E+01 0.510E+01 -.607E-03 -.462E-03 0.312E-04
-.394E+02 0.364E+02 0.212E+02 0.443E+02 -.393E+02 -.217E+02 -.491E+01 0.295E+01 0.525E+00 0.775E-07 -.151E-03 0.159E-03
0.553E+02 0.322E+01 0.311E+02 -.609E+02 -.508E+01 -.354E+02 0.557E+01 0.186E+01 0.430E+01 -.658E-04 -.724E-03 -.129E-03
0.104E+02 -.188E+02 0.169E+02 -.133E+02 0.206E+02 -.217E+02 0.294E+01 -.183E+01 0.484E+01 -.654E-03 -.435E-03 0.137E-03
-----------------------------------------------------------------------------------------------
0.102E+02 0.390E+01 0.597E+02 0.782E-12 0.551E-12 -.984E-12 -.102E+02 -.394E+01 -.595E+02 0.348E-02 -.883E-02 -.675E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62019 6.01068 11.88014 -0.009013 -0.012109 -0.001221
0.30976 6.71713 12.48061 -0.000276 0.003958 0.005760
0.39290 7.99034 11.89829 0.001707 -0.003200 0.002340
12.78278 8.09937 10.86762 -0.002631 0.012289 -0.025987
1.31311 8.93826 12.33097 0.001735 0.008981 0.001358
2.12306 8.53055 13.38462 -0.001376 -0.002853 -0.006638
2.04971 7.25047 0.48189 -0.002562 -0.004066 0.003057
1.14812 6.29186 0.03511 0.001176 -0.007016 0.002595
2.89391 7.22960 1.70407 -0.004099 -0.007418 0.002909
3.01282 9.36733 0.75407 -0.002961 0.004894 -0.012484
3.65647 9.13419 3.12307 -0.008431 -0.003383 0.007793
4.59503 10.15529 3.25673 -0.001925 0.001530 0.007719
4.68670 10.87335 4.45048 0.014988 0.017803 -0.003861
3.83307 10.54795 5.50223 -0.000064 0.018327 0.032226
2.89906 9.51193 5.37732 -0.017832 -0.002342 0.006021
2.81034 8.80585 4.19177 -0.000321 0.002246 0.001421
4.47853 12.35357 7.02069 0.013210 0.006933 0.002420
5.86693 12.45439 7.06148 0.001053 0.017121 0.003314
6.44462 0.04510 7.64099 -0.005397 -0.001810 0.010208
5.63150 1.05209 8.16432 -0.014189 -0.016798 -0.014633
4.23903 0.95734 8.07972 -0.002528 -0.011159 0.001196
3.66764 13.37486 7.50375 0.008096 -0.001673 -0.002513
7.17950 2.07932 9.86587 -0.013872 0.006795 -0.012916
7.30020 3.45266 10.42740 -0.001172 -0.001088 -0.002854
6.34719 4.26584 9.80597 -0.006031 -0.008494 -0.008253
5.66150 3.46465 8.77057 0.008145 -0.008112 0.000263
6.14915 5.60074 10.14267 0.010355 0.009635 0.006182
7.02219 6.08753 11.10681 0.002242 0.005328 -0.000927
7.99512 5.28266 11.70443 0.012834 0.007554 0.008317
8.15967 3.93440 11.40819 -0.004209 0.009149 0.009191
8.85038 6.14196 12.55120 0.006287 -0.002226 0.009219
7.22043 7.48449 11.57466 -0.007492 0.011360 0.010120
9.27276 8.60115 12.53276 0.019628 -0.000241 -0.000273
10.26632 8.54880 0.04645 0.005239 0.012417 0.012252
11.25324 9.52524 0.08402 0.001539 -0.000213 -0.004379
11.22913 10.57660 12.64162 -0.003777 0.007058 -0.008676
10.20306 10.67435 11.70205 -0.004998 -0.010721 -0.013826
9.22749 9.68460 11.64044 -0.004397 0.003013 0.005432
12.57804 12.02442 0.42261 0.005696 0.001914 -0.005578
0.44691 12.15317 0.79866 -0.006776 -0.000166 0.001390
0.76584 12.55397 2.10167 -0.002159 -0.006498 -0.000769
13.20598 12.85921 2.99188 -0.001817 0.008889 -0.000090
11.87214 12.83861 2.56075 0.000138 -0.008076 -0.004948
11.55230 12.40671 1.28963 0.005321 0.002970 -0.005988
12.55218 12.38183 5.28643 0.012070 -0.003973 -0.006853
12.60623 13.09850 6.56569 -0.005706 0.004037 0.000607
0.18887 0.48112 6.49845 0.000062 -0.000506 -0.006607
0.67408 0.52897 5.07482 -0.002947 -0.004070 -0.012212
0.60637 1.17542 7.63078 0.013043 0.001710 -0.002008
13.30786 0.97219 8.77981 -0.008136 0.003919 0.000428
12.14537 0.20650 8.75824 -0.002269 -0.003718 -0.002671
11.78225 12.95868 7.67081 0.004034 0.006000 0.003805
11.45382 0.31001 10.05574 0.002658 -0.000369 0.001443
0.04142 1.49908 10.19249 -0.006310 0.000791 0.001505
11.91768 1.48332 12.21052 -0.010926 -0.007115 0.005017
10.56718 1.49639 12.60715 -0.012006 0.010543 0.004545
10.19897 1.94580 0.40384 -0.001448 0.002167 0.003432
11.16899 2.41302 1.29236 0.002294 -0.002920 0.009276
12.51546 2.37465 0.92148 0.000077 -0.001533 -0.007350
12.89094 1.90180 13.13738 -0.001838 0.004476 -0.005917
9.77327 3.41123 3.05368 -0.003395 0.005502 -0.003815
8.82392 4.05983 2.25570 -0.000562 -0.000687 0.012473
7.76058 4.74373 2.85329 -0.007447 -0.003228 0.005469
7.63350 4.78399 4.24082 0.012613 0.009653 -0.003485
8.57929 4.11912 5.03481 -0.002398 -0.009400 -0.006120
9.63689 3.43258 4.45052 -0.002817 0.003185 -0.012041
5.39979 5.41173 5.41210 0.001874 -0.010385 -0.021661
5.12439 6.55504 6.35780 -0.008288 -0.002847 -0.001990
6.23389 7.40936 6.34614 -0.005775 -0.003464 -0.000262
7.18055 6.91649 5.32277 0.008904 -0.024791 -0.019707
6.37714 8.49438 7.20756 -0.002769 0.005156 0.001736
5.30589 8.70661 8.06354 -0.001359 0.005146 0.008387
4.15261 7.92040 8.02745 0.001095 0.000704 -0.003449
4.03019 6.81183 7.18547 0.002297 -0.002881 0.003725
3.14956 8.54923 8.93499 0.012832 0.016211 0.000857
5.10652 9.81244 9.03104 -0.003749 0.000989 0.002786
3.04554 10.84552 10.00239 -0.018764 -0.001150 -0.005460
1.68129 11.00326 9.73257 -0.014772 0.000645 0.001199
1.01488 12.17546 10.08249 0.011821 0.006737 0.004890
1.72097 13.25550 10.62108 0.004133 0.005228 0.006394
3.05116 13.05563 11.00642 0.004600 -0.008361 0.001759
3.70549 11.85603 10.72421 -0.003449 -0.007897 -0.009243
1.50215 3.64030 10.02852 0.019385 -0.006649 0.020619
0.09786 3.07426 10.19234 -0.011413 0.005460 0.006754
12.56882 3.60887 9.21079 0.001605 0.000247 0.000304
12.96257 4.32840 8.13378 0.008395 0.000798 -0.002446
0.90032 4.54725 7.84816 0.002798 -0.000980 -0.009144
1.86117 4.18996 8.73039 0.002405 0.006378 -0.008782
11.08022 5.90552 7.93520 -0.009209 0.013351 -0.001373
10.87223 7.03503 7.02258 0.003817 -0.013384 0.014329
11.51350 6.75072 5.80829 0.004055 -0.009587 0.000717
12.29632 5.50214 5.98972 -0.001771 -0.007272 -0.010209
11.38798 7.57828 4.69507 0.003072 -0.002219 0.010537
10.63181 8.72536 4.91288 -0.010684 0.016640 -0.005874
10.11014 9.05566 6.16566 -0.008218 0.009912 -0.000604
10.18950 8.21799 7.26613 0.005098 -0.008192 -0.008046
9.33195 10.30398 6.04300 0.009419 -0.001590 -0.032517
10.09963 9.71166 3.93542 0.000148 -0.008812 -0.003103
8.61857 11.74291 4.16052 0.000744 -0.022751 -0.008450
7.82490 11.63515 3.01420 0.000155 -0.003370 -0.008278
7.04039 12.71159 2.59804 0.004161 0.009627 0.018614
7.05195 0.36234 3.34246 0.015312 -0.008629 0.010036
7.88981 0.48249 4.45739 -0.008008 0.004599 -0.003420
8.67269 12.95427 4.86215 -0.003491 0.000679 -0.009328
5.60259 1.72665 1.95034 0.002019 0.000101 0.014478
4.42091 2.46322 2.06833 -0.014386 0.014734 0.021945
3.76819 2.87790 0.91044 0.000476 -0.005407 -0.000555
4.27547 2.55170 13.11974 0.000359 0.002185 -0.002632
5.45299 1.81007 13.02619 -0.001855 -0.003928 0.004946
6.13605 1.40366 0.70130 0.025179 -0.015899 -0.019254
12.07660 6.89965 10.96242 -0.001769 -0.020546 0.013996
3.39161 8.54944 1.85378 0.006915 0.010055 0.010462
6.18862 2.16294 8.85266 -0.003772 -0.004744 -0.005174
8.41694 7.47857 12.33539 0.010194 0.015349 0.005491
13.38577 13.07641 4.39015 -0.002641 -0.000751 -0.000936
12.27595 1.06349 10.89451 0.000523 0.006318 0.000732
6.71216 5.66358 4.90368 0.002490 -0.006604 -0.008382
3.74941 9.72021 9.46744 -0.004075 0.004717 0.004465
12.04389 5.06856 7.33662 0.000909 -0.006455 -0.003459
9.30785 10.62015 4.67980 -0.005498 0.001744 0.027463
3.79978 11.17873 6.72122 -0.007330 -0.013440 -0.005631
12.20300 4.88543 12.12473 0.007718 0.012403 -0.002617
12.53308 9.00362 10.08263 0.009149 -0.014440 0.016463
3.09059 6.30548 2.47843 0.000773 0.002827 0.001031
3.31871 10.54022 0.60743 0.001145 -0.002081 -0.000112
12.25505 11.52417 12.63856 0.005769 0.004245 0.008010
7.75844 1.06470 10.21404 -0.000860 -0.001237 0.009986
4.81160 3.83916 7.97392 0.010334 -0.001530 0.000803
9.76720 5.78473 13.27386 -0.009521 0.004541 -0.008126
6.51428 8.45555 11.34630 0.009267 -0.004154 -0.003414
10.91965 2.79407 2.60361 -0.012044 0.001882 -0.006084
11.94241 11.34839 5.04626 -0.003991 -0.001991 0.002341
1.50701 1.26075 4.57179 -0.005626 -0.006088 0.007289
10.35070 13.37395 10.31334 -0.005452 0.002510 -0.008780
2.27809 3.69600 10.98961 -0.007711 -0.004581 -0.025206
1.22568 1.00929 10.82750 0.001456 -0.017110 0.000943
4.69950 4.46394 5.12163 0.011691 0.024761 0.010170
8.17981 7.47155 4.88639 -0.014738 -0.002675 0.008640
2.01134 8.14976 9.15020 -0.017329 -0.013343 0.001496
5.91731 10.65647 9.36525 -0.007991 -0.011180 -0.006126
6.23553 1.44184 3.14769 0.002223 0.007448 -0.003284
10.52922 5.69787 9.01502 0.000547 -0.006616 0.009122
13.03892 4.93670 5.20654 -0.001626 -0.002008 0.005240
8.77535 10.92079 6.94787 -0.002429 0.001633 0.008154
10.24372 9.73246 2.72777 -0.001945 0.002298 0.007635
1.35394 9.94384 11.91700 -0.000006 -0.009009 0.001609
1.05515 5.30671 0.49321 0.001105 0.003494 0.005698
5.22950 10.41797 2.41344 0.009968 0.004196 -0.008771
5.40037 11.69117 4.54005 -0.014534 -0.017285 0.003450
2.22196 9.30255 6.20683 0.012990 0.005538 -0.018799
2.06536 8.01818 4.08278 -0.003037 -0.000952 -0.005350
6.51331 11.64891 6.71901 -0.011123 0.007440 0.004935
7.52741 0.10093 7.73857 0.009260 0.002713 -0.001466
3.61083 1.73542 8.50674 0.008055 0.014103 0.001550
2.58955 13.23139 7.48980 0.023686 0.006439 0.004431
5.39569 6.22122 9.66070 -0.009360 0.002320 -0.010625
8.93393 3.32667 11.87582 0.006455 -0.004083 0.011983
10.28403 7.74192 0.77135 -0.003786 0.005491 -0.006542
12.02160 9.48437 0.85514 -0.012876 0.004980 -0.008845
10.16343 11.52161 11.01957 0.009247 -0.009743 0.006537
8.43103 9.76789 10.90193 0.011918 0.002823 -0.009637
1.24319 11.88774 0.10342 0.005118 0.001975 0.001474
1.80781 12.58315 2.42096 0.008593 0.003467 0.006460
11.07505 13.13470 3.24208 -0.001014 0.003359 0.002117
10.51252 12.33895 0.97191 0.011210 0.002432 -0.000687
1.47041 1.83787 7.59900 -0.002303 -0.004366 0.000081
10.92243 12.28765 7.70443 -0.011740 -0.004007 -0.003006
9.80065 1.12256 11.93082 -0.000644 0.000788 -0.006058
9.14969 1.90919 0.69661 0.007984 -0.000217 -0.003280
13.27336 2.69322 1.63922 -0.004571 -0.002710 -0.002185
0.47908 1.86114 12.88547 -0.000803 -0.000586 -0.000882
8.94999 4.09810 1.17666 -0.000961 -0.000782 0.009083
7.04259 5.28029 2.23118 -0.000327 0.002628 -0.000431
8.49300 4.16309 6.12284 -0.002448 0.004385 0.003345
10.38770 2.92640 5.05963 -0.006489 0.004290 -0.002252
7.24987 9.14677 7.21493 0.004334 0.000592 -0.002312
3.13641 6.19219 7.17087 -0.010591 -0.002031 -0.001432
1.10258 10.20365 9.27706 0.003529 -0.007313 0.000810
13.41627 12.20142 9.92132 0.004201 -0.004590 0.000563
3.58487 0.31904 11.51859 -0.012001 -0.003817 -0.002747
4.74563 11.73639 11.01415 0.004437 -0.001363 0.003179
13.24497 3.37813 11.20394 0.007026 0.001089 -0.005741
11.51255 3.44470 9.42010 -0.000411 0.002849 0.003720
1.16953 5.03125 6.90866 -0.002883 -0.008240 0.005300
2.91378 4.40046 8.54460 -0.000524 -0.006581 -0.003926
11.81980 7.32879 3.72578 0.001042 -0.001626 -0.015684
9.74009 8.46233 8.22878 -0.003154 -0.000756 0.007300
7.79536 10.69592 2.46189 0.005644 0.004525 0.010287
6.38548 12.59854 1.73552 0.001542 0.002876 -0.003248
7.88136 1.42021 5.00963 0.003273 -0.000087 -0.002131
9.30060 13.04548 5.74569 0.008367 -0.001223 0.011786
4.04635 2.71553 3.06194 0.009402 0.001655 -0.011373
2.85415 3.46714 0.99811 -0.003481 0.007837 0.004763
5.85816 1.52815 12.05414 -0.003849 -0.000357 -0.002335
7.06855 0.84654 0.61370 -0.016863 0.009915 -0.001429
11.29284 6.64347 10.35279 0.010570 -0.000871 0.004574
3.74938 2.87888 12.22507 -0.009859 -0.002810 -0.000500
-----------------------------------------------------------------------------------
total drift: -0.021752 -0.046282 0.036807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6423695988 eV
energy without entropy= -1428.6910534689 energy(sigma->0) = -1428.65859756
d Force = 0.4969504E-04[-0.377E-04, 0.137E-03] d Energy = 0.2389459E-04 0.258E-04
d Force = 0.6549178E+00[ 0.655E+00, 0.655E+00] d Ewald = 0.6549181E+00-0.389E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2301402E-03 (-0.7212195E-02)
number of electron 692.0000101 magnetization
augmentation part 29.5076684 magnetization
free energy = -0.142864260816E+04 energy without entropy= -0.142869133951E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1349096E-03 (-0.1661761E-03)
number of electron 692.0000101 magnetization
augmentation part 29.5077262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
0.9203
free energy = -0.142864274307E+04 energy without entropy= -0.142869147197E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.1014717E-04 (-0.4024314E-05)
number of electron 692.0000101 magnetization
augmentation part 29.5077827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
0.9868 1.9199
free energy = -0.142864273292E+04 energy without entropy= -0.142869149491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) : 0.2115266E-05 (-0.1799343E-05)
number of electron 692.0000101 magnetization
augmentation part 29.5077827 magnetization
free energy = -0.142864273081E+04 energy without entropy= -0.142869148996E+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 -55.2450 3 -55.2631 4 -57.1723 5 -55.1096
6 -55.3133 7 -55.3294 8 -55.2129 9 -57.2524 10 -57.2731
11 -55.3626 12 -54.4474 13 -54.3277 14 -55.8777 15 -54.3801
16 -54.4979 17 -55.6861 18 -54.2636 19 -54.3648 20 -55.4110
21 -54.4189 22 -54.2579 23 -57.4350 24 -55.5419 25 -55.5366
26 -57.4717 27 -55.4387 28 -55.5450 29 -55.5137 30 -55.3619
31 -57.4111 32 -57.4555 33 -55.3296 34 -54.1359 35 -54.0862
36 -55.4459 37 -53.8946 38 -54.1543 39 -55.5879 40 -54.1539
41 -54.3223 42 -55.2712 43 -54.2835 44 -54.1443 45 -57.3193
46 -55.3486 47 -55.4292 48 -57.3139 49 -55.2967 50 -55.4975
51 -55.2717 52 -55.2179 53 -56.9578 54 -57.5084 55 -55.3865
56 -54.2165 57 -54.3058 58 -55.7149 59 -54.1908 60 -54.2886
61 -55.9921 62 -54.4007 63 -54.5730 64 -55.4164 65 -54.6760
66 -54.5191 67 -57.2317 68 -55.4064 69 -55.4033 70 -57.2907
71 -55.2427 72 -55.3459 73 -55.3975 74 -55.3263 75 -57.3350
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81 -54.1512 82 -54.2013 83 -56.4646 84 -55.0530 85 -55.0474
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96 -55.4139 97 -57.3596 98 -57.3039 99 -55.4569 100 -54.5556
101 -54.4427 102 -55.8777 103 -54.3259 104 -54.5330 105 -55.4723
106 -53.8018 107 -53.8640 108 -53.6625 109 -53.9903 110 -54.0593
111 -70.2738 112 -70.6316 113 -70.9156 114 -70.8826 115 -70.6985
116 -70.5764 117 -70.6031 118 -70.7024 119 -71.2006 120 -70.8046
121 -77.2667 122 -75.8447 123 -75.8179 124 -75.9529 125 -76.0095
126 -76.8732 127 -76.1081 128 -76.1948 129 -76.1507 130 -76.1602
131 -77.3077 132 -76.0969 133 -75.9499 134 -75.5395 135 -75.7644
136 -77.1972 137 -75.8625 138 -76.0245 139 -76.0177 140 -75.8883
141 -77.1440 142 -76.7009 143 -76.4537 144 -76.0736 145 -75.9937
146 -37.9665 147 -38.1193 148 -37.6358 149 -37.6379 150 -37.7607
151 -37.7772 152 -37.4736 153 -37.5183 154 -37.7556 155 -37.6543
156 -38.4147 157 -38.2239 158 -37.2922 159 -37.4157 160 -36.9665
161 -37.2908 162 -37.3442 163 -37.4345 164 -37.5864 165 -37.4518
166 -38.3016 167 -38.1357 168 -37.2492 169 -37.7244 170 -37.4171
171 -37.4454 172 -37.6330 173 -37.7292 174 -38.0348 175 -37.8683
176 -38.1793 177 -38.2744 178 -37.2814 179 -37.6890 180 -37.3816
181 -37.2125 182 -37.8878 183 -38.1250 184 -38.1942 185 -37.7500
186 -38.3394 187 -38.3686 188 -37.7141 189 -37.7558 190 -37.6089
191 -37.8256 192 -36.8956 193 -37.0585 194 -37.3440 195 -37.5841
196 -39.8489 197 -36.8194
E-fermi : -0.4029 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6722 2.00000
3 -22.6644 2.00000
4 -22.6289 2.00000
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6 -22.5798 2.00000
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351 1.0176 -0.00000
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354 1.6231 -0.00000
355 1.7688 -0.00000
356 1.7931 -0.00000
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358 1.9082 -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
9.120 -4.354 -0.452 -0.032 -0.310 -0.105 -0.003 -0.069
-4.354 2.230 0.286 0.053 0.238 0.067 0.003 0.045
-0.452 0.286 1.888 -0.198 0.245 0.204 -0.039 0.035
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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 -3792.24228 178.42122 -2962.51828 -170.95331 2245.52882 1142.56780
Hartree 6037.14875 9717.18805 6528.31703 -300.16292 1144.91188 224.27595
E(xc) -2772.60202 -2774.19387 -2772.07695 1.01364 5.76140 4.92120
Local -10878.65266-18615.36831-12253.25937 498.20904 -3319.84334 -1286.52283
n-local -1259.78010 -1258.67921 -1257.90082 -8.25141 0.16610 -5.23241
augment 137.11574 139.37505 140.80366 -0.35770 2.29082 0.22305
Kinetic 11612.75675 11700.92662 11661.65933 -17.22893 -80.14019 -75.76807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4414375 -16.5160626 -19.1610189 2.2684118 -1.3245211 4.4646839
in kB -13.3315814 -10.7715141 -12.4965127 1.4794222 -0.8638316 2.9117961
external PRESSURE = -12.1998694 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.506E+02 -.119E+02 -.775E+02 0.542E+02 0.130E+02 0.798E+02 -.352E+01 -.116E+01 -.227E+01 0.896E-05 -.437E-03 0.188E-03
-.576E+02 0.719E+02 -.959E+02 0.581E+02 -.726E+02 0.965E+02 -.509E+00 0.653E+00 -.580E+00 -.440E-03 -.101E-02 0.126E-03
-.532E+02 -.246E+02 -.193E+02 0.538E+02 0.256E+02 0.190E+02 -.594E+00 -.106E+01 0.217E+00 -.199E-04 -.562E-03 -.188E-03
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-----------------------------------------------------------------------------------------------
0.103E+02 0.397E+01 0.596E+02 -.126E-12 0.232E-11 0.127E-11 -.103E+02 -.401E+01 -.595E+02 -.236E-01 0.543E-04 -.349E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62032 6.01036 11.88035 -0.002029 -0.003977 0.001819
0.30983 6.71697 12.48096 -0.000612 0.005470 0.003727
0.39305 7.99015 11.89854 -0.002449 -0.003486 -0.001346
12.78292 8.09915 10.86757 0.005262 -0.012302 -0.002993
1.31325 8.93820 12.33099 0.000721 0.000277 0.004432
2.12311 8.53051 13.38464 0.002100 -0.005032 -0.000781
2.04975 7.25041 0.48223 -0.002967 0.002079 -0.001505
1.14812 6.29179 0.03554 0.001661 -0.006876 0.003825
2.89389 7.22981 1.70435 -0.001980 -0.001369 0.003953
3.01286 9.36751 0.75402 -0.002944 -0.002216 -0.007158
3.65634 9.13445 3.12327 -0.004437 0.000534 0.006733
4.59503 10.15548 3.25695 0.000853 0.003547 0.004696
4.68693 10.87373 4.45056 -0.001290 0.004082 0.004446
3.83310 10.54827 5.50249 -0.000021 0.010484 0.017329
2.89877 9.51221 5.37750 -0.005722 0.006662 -0.000240
2.81012 8.80629 4.19188 -0.000572 0.001676 0.000933
4.47888 12.35379 7.02081 0.005788 0.003389 0.002199
5.86719 12.45460 7.06175 0.001390 0.008317 -0.001175
6.44479 0.04521 7.64119 -0.000883 -0.000218 0.009854
5.63159 1.05210 8.16423 -0.011604 -0.006670 -0.006477
4.23912 0.95746 8.07976 0.001359 -0.009147 0.001537
3.66784 13.37501 7.50388 0.009272 -0.004553 -0.004825
7.17944 2.07937 9.86628 -0.009912 -0.000211 -0.011588
7.30017 3.45275 10.42763 0.003648 0.001316 0.003501
6.34736 4.26592 9.80601 -0.005078 -0.004902 -0.006784
5.66194 3.46472 8.77062 0.004239 -0.006301 -0.003178
6.14944 5.60091 10.14254 0.007678 0.011203 0.003662
7.02246 6.08769 11.10667 -0.000516 0.006712 -0.001090
7.99527 5.28291 11.70457 0.008531 0.005780 0.005482
8.15960 3.93467 11.40858 -0.001924 -0.002531 0.007290
8.85036 6.14212 12.55122 0.003820 0.005706 0.006484
7.22056 7.48471 11.57440 0.001447 0.006579 0.013305
9.27315 8.60134 12.53256 0.014674 -0.004737 -0.000360
10.26644 8.54911 0.04647 0.004608 0.014100 0.008798
11.25343 9.52543 0.08386 0.001392 0.002936 -0.003109
11.22943 10.57674 12.64134 -0.005597 0.002971 -0.008646
10.20356 10.67419 11.70144 -0.001614 -0.006754 -0.011348
9.22797 9.68448 11.64001 -0.004268 0.004566 0.003042
12.57824 12.02449 0.42254 0.001154 0.001332 -0.006629
0.44701 12.15316 0.79865 -0.003581 -0.000980 0.001025
0.76581 12.55380 2.10172 0.001845 -0.004740 0.003466
13.20595 12.85914 2.99194 -0.001978 0.007089 -0.004575
11.87218 12.83858 2.56054 -0.001008 -0.006632 -0.001387
11.55236 12.40680 1.28940 0.010678 0.002857 -0.004405
12.55217 12.38174 5.28637 0.008141 -0.003200 -0.002194
12.60605 13.09854 6.56563 -0.002650 0.004597 -0.000462
0.18875 0.48109 6.49839 0.002181 0.000398 -0.006977
0.67399 0.52883 5.07466 -0.003911 -0.004148 -0.004506
0.60650 1.17538 7.63071 0.000487 -0.006277 -0.000354
13.30779 0.97213 8.77972 -0.005820 0.005249 -0.001712
12.14523 0.20649 8.75807 0.001443 0.002130 0.003497
11.78215 12.95879 7.67079 -0.005427 -0.003131 -0.001154
11.45364 0.31019 10.05558 0.006727 -0.000721 -0.002981
0.04132 1.49899 10.19245 -0.007090 0.001508 -0.000946
11.91735 1.48341 12.21034 -0.010200 -0.006202 0.005215
10.56682 1.49660 12.60699 -0.010317 0.008608 0.002713
10.19869 1.94594 0.40372 0.001770 0.002190 0.002095
11.16877 2.41311 1.29218 0.002056 -0.002760 0.009584
12.51525 2.37464 0.92129 -0.002879 -0.001400 -0.006485
12.89064 1.90184 13.13717 -0.003450 0.003668 -0.005676
9.77304 3.41135 3.05349 -0.001568 0.004952 -0.002036
8.82382 4.05991 2.25559 -0.007270 0.002626 0.010103
7.76039 4.74378 2.85321 -0.007360 -0.001932 0.004028
7.63332 4.78418 4.24074 0.015188 0.004416 -0.005170
8.57918 4.11914 5.03461 -0.004923 -0.006624 -0.001448
9.63680 3.43268 4.45032 -0.004529 0.003118 -0.010735
5.39951 5.41162 5.41189 0.011219 0.007114 -0.013185
5.12412 6.55497 6.35771 -0.008386 -0.002851 -0.002429
6.23362 7.40921 6.34609 -0.004303 -0.000749 0.001249
7.18037 6.91626 5.32271 -0.001385 -0.021132 -0.009994
6.37686 8.49435 7.20750 -0.001060 0.007387 0.002257
5.30554 8.70672 8.06347 0.002888 -0.003199 -0.000601
4.15234 7.92035 8.02717 -0.000746 0.009446 0.005042
4.02987 6.81184 7.18534 0.001293 -0.008079 0.000638
3.14944 8.54938 8.93490 -0.009270 0.005395 0.002785
5.10625 9.81245 9.03077 -0.011948 -0.003483 0.002738
3.04520 10.84548 10.00223 -0.016303 -0.003154 -0.005391
1.68103 11.00312 9.73249 -0.016009 0.004390 0.001755
1.01476 12.17540 10.08244 -0.000675 0.004773 0.002267
1.72067 13.25550 10.62100 0.012804 -0.005679 0.005691
3.05094 13.05551 11.00634 0.003631 -0.009534 0.000116
3.70517 11.85582 10.72402 0.001574 -0.002133 -0.004806
1.50258 3.63992 10.02827 0.001887 -0.003869 -0.000424
0.09794 3.07435 10.19228 -0.005657 -0.001726 0.008265
12.56885 3.60884 9.21090 0.006041 0.002674 -0.001553
12.96262 4.32823 8.13383 0.007373 0.003617 -0.006384
0.90040 4.54705 7.84785 -0.001429 -0.003411 -0.003417
1.86133 4.18972 8.72994 -0.001486 0.003521 -0.006641
11.08018 5.90546 7.93512 -0.007109 0.002020 0.009635
10.87229 7.03464 7.02272 -0.001447 0.000884 0.008927
11.51341 6.75056 5.80836 0.006708 -0.011280 -0.003362
12.29621 5.50190 5.98962 -0.004659 -0.005839 -0.004031
11.38795 7.57817 4.69519 0.002791 -0.000315 0.006108
10.63172 8.72538 4.91304 -0.004889 0.007872 -0.010098
10.11008 9.05563 6.16577 -0.004075 0.002962 0.001837
10.18969 8.21774 7.26616 -0.002240 -0.002308 0.001484
9.33199 10.30376 6.04288 -0.004125 0.012600 -0.002569
10.09956 9.71149 3.93548 -0.000903 -0.008002 0.007826
8.61867 11.74262 4.16064 -0.001755 -0.012281 -0.003779
7.82499 11.63505 3.01435 0.002754 0.001414 -0.001884
7.04069 12.71166 2.59839 -0.003020 0.004372 0.004705
7.05238 0.36234 3.34259 0.012966 -0.005725 0.009732
7.89005 0.48250 4.45758 -0.002979 0.002670 -0.000673
8.67284 12.95418 4.86220 0.002671 -0.003447 -0.001198
5.60279 1.72665 1.95043 0.005349 -0.000852 0.009759
4.42120 2.46346 2.06869 -0.007311 0.009784 0.013190
3.76831 2.87791 0.91080 -0.001871 -0.003540 -0.000245
4.27518 2.55151 13.12001 -0.001573 0.002756 -0.002201
5.45265 1.80987 13.02636 -0.000132 -0.005112 0.001212
6.13613 1.40350 0.70110 0.009682 -0.007577 -0.005685
12.07682 6.89903 10.96275 0.000221 -0.004041 0.005983
3.39178 8.54975 1.85397 0.001108 0.004191 0.003414
6.18884 2.16306 8.85285 -0.006646 -0.012670 -0.009943
8.41709 7.47884 12.33528 0.009173 0.011979 0.005477
13.38567 13.07626 4.39019 0.000003 0.000658 -0.006302
12.27578 1.06362 10.89432 -0.001401 0.006064 0.004006
6.71190 5.66359 4.90363 0.006762 -0.010904 -0.012829
3.74917 9.72032 9.46733 -0.005847 -0.001782 0.001910
12.04380 5.06835 7.33661 0.003051 -0.006398 -0.003804
9.30768 10.61998 4.68026 -0.002315 0.000666 0.007801
3.79996 11.17881 6.72123 -0.004534 -0.004641 0.004544
12.20327 4.88522 12.12500 0.003610 0.001976 -0.000412
12.53338 9.00313 10.08281 0.001546 0.003521 -0.001228
3.09043 6.30598 2.47902 0.001391 -0.003053 0.000767
3.31871 10.54030 0.60742 0.001781 0.003022 -0.002243
12.25525 11.52424 12.63852 0.007402 0.006004 0.005514
7.75822 1.06461 10.21468 -0.004316 0.006245 0.006098
4.81217 3.83922 7.97380 0.008287 -0.001319 0.000488
9.76713 5.78503 13.27380 -0.001733 -0.000110 -0.001233
6.51473 8.45579 11.34585 0.001885 0.000887 -0.004483
10.91933 2.79421 2.60340 -0.006154 -0.000913 -0.005861
11.94231 11.34836 5.04628 -0.003766 -0.003129 0.001356
1.50702 1.26054 4.57179 -0.004023 -0.004188 0.004415
10.35052 13.37419 10.31291 -0.009881 0.000527 -0.004203
2.27859 3.69545 10.98882 0.005604 -0.003198 -0.002858
1.22544 1.00877 10.82743 -0.000937 -0.001310 0.004765
4.69938 4.46406 5.12148 0.000716 0.008290 0.004919
8.17956 7.47151 4.88675 -0.004238 0.000222 0.001929
2.01095 8.14966 9.15019 0.006908 -0.003908 -0.002198
5.91690 10.65636 9.36497 0.003331 -0.000817 -0.001972
6.23620 1.44189 3.14759 -0.003012 0.010674 -0.003581
10.52934 5.69771 9.01508 0.000837 -0.004303 0.005139
13.03870 4.93639 5.20651 0.001811 -0.003343 0.000868
8.77537 10.92072 6.94816 0.007027 -0.009373 -0.008022
10.24363 9.73237 2.72797 -0.002055 0.003592 -0.000154
1.35416 9.94356 11.91709 -0.000138 -0.002522 -0.001753
1.05519 5.30674 0.49384 0.000544 0.002960 0.005406
5.22957 10.41816 2.41357 0.007775 0.002541 -0.006625
5.40040 11.69125 4.54034 -0.007207 -0.009524 0.003086
2.22172 9.30294 6.20676 0.008492 0.004123 -0.012814
2.06513 8.01872 4.08263 -0.004529 -0.002050 -0.004610
6.51351 11.64898 6.71930 -0.011548 0.009090 0.005609
7.52757 0.10117 7.73875 0.009045 0.002445 -0.001132
3.61118 1.73573 8.50669 0.006272 0.014414 0.002064
2.58985 13.23156 7.48990 0.020147 0.005328 0.004094
5.39605 6.22158 9.66036 -0.005979 -0.001029 -0.008487
8.93380 3.32659 11.87637 0.001504 0.000896 0.009158
10.28389 7.74251 0.77148 -0.003453 0.001715 -0.003328
12.02147 9.48488 0.85530 -0.012054 0.004494 -0.009076
10.16406 11.52141 11.01895 0.008773 -0.009643 0.005445
8.43166 9.76759 10.90132 0.011891 0.002707 -0.009485
1.24342 11.88769 0.10351 0.004106 0.002269 0.002113
1.80782 12.58296 2.42121 0.005739 0.003028 0.004889
11.07508 13.13470 3.24184 -0.001472 0.003294 0.002086
10.51271 12.33908 0.97161 0.007920 0.002306 -0.001726
1.47034 1.83765 7.59895 0.004607 0.000647 -0.000188
10.92206 12.28773 7.70432 -0.005883 0.000349 -0.002897
9.80029 1.12274 11.93066 -0.000460 0.001034 -0.005812
9.14952 1.90936 0.69649 0.004896 -0.000331 -0.002364
13.27309 2.69308 1.63908 -0.003039 -0.002115 -0.001367
0.47873 1.86100 12.88528 0.000495 -0.000473 -0.001211
8.94974 4.09813 1.17652 -0.000633 -0.000768 0.009631
7.04235 5.28031 2.23108 0.000560 0.001915 -0.000045
8.49287 4.16315 6.12275 -0.001796 0.003782 -0.000069
10.38757 2.92642 5.05938 -0.005987 0.004132 -0.002011
7.24962 9.14696 7.21497 0.001166 -0.002958 -0.003109
3.13609 6.19208 7.17069 -0.008687 0.000286 -0.000948
1.10235 10.20356 9.27706 0.002141 -0.009077 -0.000339
13.41589 12.20141 9.92128 0.012978 -0.005159 0.001823
3.58462 0.31901 11.51849 -0.011966 -0.005351 -0.003044
4.74544 11.73605 11.01395 0.000140 -0.000589 0.002044
13.24544 3.37814 11.20396 0.005931 0.001824 -0.004503
11.51269 3.44485 9.42029 -0.004334 0.002118 0.004592
1.16937 5.03094 6.90835 -0.001773 -0.006709 0.002350
2.91383 4.39997 8.54397 0.003719 -0.005504 -0.004688
11.81986 7.32861 3.72569 -0.002113 0.000328 -0.008672
9.74011 8.46231 8.22904 0.001591 -0.003944 -0.001887
7.79547 10.69600 2.46229 0.004050 -0.002988 0.004444
6.38569 12.59869 1.73555 0.006863 0.003902 0.004436
7.88192 1.42013 5.00988 0.002434 0.001059 -0.002101
9.30088 13.04510 5.74604 0.002444 -0.001012 0.003710
4.04699 2.71593 3.06214 0.006784 0.003362 -0.004506
2.85435 3.46731 0.99859 -0.003208 0.007412 0.004889
5.85758 1.52785 12.05430 -0.003424 -0.000737 -0.004775
7.06828 0.84650 0.61352 -0.006630 0.003784 -0.003270
11.29326 6.64302 10.35302 0.005732 -0.004003 0.002127
3.74886 2.87856 12.22534 -0.008643 -0.003640 0.001770
-----------------------------------------------------------------------------------
total drift: -0.021952 -0.036966 0.038056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6427308059 eV
energy without entropy= -1428.6914899561 energy(sigma->0) = -1428.65898386
d Force = 0.3592071E-03[ 0.244E-03, 0.474E-03] d Energy = 0.3612071E-03-0.200E-05
d Force =-0.1316691E+01[-0.132E+01,-0.132E+01] d Ewald =-0.1316692E+01 0.917E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000361 1 .order -0.000359 -0.000474 -0.000244
(g-gl).g = 0.136E-02 g.g = 0.187E-02 gl.gl = 0.203E-02
g(Force) = 0.187E-02 g(Stress)= 0.000E+00 ortho = 0.228E-03
gamma = 0.66709
trial = 0.23485
opt step = 0.48349 (harmonic = 0.48349) maximal distance =0.00138544
next E = -1428.642858 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2505505E-04 (-0.8018099E-02)
number of electron 692.0000101 magnetization
augmentation part 29.5086873 magnetization
free energy = -0.142864275798E+04 energy without entropy= -0.142869159277E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1430351E-03 (-0.1788610E-03)
number of electron 692.0000101 magnetization
augmentation part 29.5087395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
0.9766
free energy = -0.142864290101E+04 energy without entropy= -0.142869175467E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) : 0.9998337E-05 (-0.4663601E-05)
number of electron 692.0000101 magnetization
augmentation part 29.5087395 magnetization
free energy = -0.142864289101E+04 energy without entropy= -0.142869178882E+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 -55.2447 3 -55.2625 4 -57.1725 5 -55.1090
6 -55.3131 7 -55.3291 8 -55.2131 9 -57.2517 10 -57.2728
11 -55.3610 12 -54.4465 13 -54.3268 14 -55.8774 15 -54.3790
16 -54.4968 17 -55.6864 18 -54.2642 19 -54.3654 20 -55.4113
21 -54.4193 22 -54.2583 23 -57.4349 24 -55.5420 25 -55.5368
26 -57.4713 27 -55.4387 28 -55.5449 29 -55.5137 30 -55.3621
31 -57.4110 32 -57.4555 33 -55.3292 34 -54.1359 35 -54.0860
36 -55.4460 37 -53.8951 38 -54.1544 39 -55.5881 40 -54.1542
41 -54.3226 42 -55.2712 43 -54.2836 44 -54.1444 45 -57.3198
46 -55.3483 47 -55.4289 48 -57.3140 49 -55.2965 50 -55.4974
51 -55.2714 52 -55.2179 53 -56.9581 54 -57.5085 55 -55.3867
56 -54.2171 57 -54.3063 58 -55.7151 59 -54.1907 60 -54.2884
61 -55.9922 62 -54.4008 63 -54.5733 64 -55.4164 65 -54.6759
66 -54.5189 67 -57.2332 68 -55.4060 69 -55.4022 70 -57.2904
71 -55.2417 72 -55.3451 73 -55.3971 74 -55.3262 75 -57.3336
76 -57.1802 77 -55.3244 78 -54.1878 79 -54.2405 80 -55.7652
81 -54.1505 82 -54.2005 83 -56.4657 84 -55.0525 85 -55.0467
86 -56.0608 87 -55.1948 88 -54.6331 89 -57.8822 90 -55.6120
91 -55.6166 92 -57.7297 93 -55.4238 94 -55.4526 95 -55.4352
96 -55.4143 97 -57.3588 98 -57.3053 99 -55.4574 100 -54.5558
101 -54.4428 102 -55.8789 103 -54.3270 104 -54.5334 105 -55.4735
106 -53.8027 107 -53.8645 108 -53.6632 109 -53.9904 110 -54.0598
111 -70.2725 112 -70.6290 113 -70.9154 114 -70.8806 115 -70.6999
116 -70.5769 117 -70.6041 118 -70.7029 119 -71.1994 120 -70.8072
121 -77.2669 122 -75.8439 123 -75.8206 124 -75.9526 125 -76.0100
126 -76.8744 127 -76.1080 128 -76.1934 129 -76.1505 130 -76.1608
131 -77.3064 132 -76.0973 133 -75.9503 134 -75.5403 135 -75.7665
136 -77.1976 137 -75.8648 138 -76.0240 139 -76.0155 140 -75.8885
141 -77.1454 142 -76.6998 143 -76.4545 144 -76.0696 145 -75.9972
146 -37.9683 147 -38.1199 148 -37.6339 149 -37.6416 150 -37.7627
151 -37.7765 152 -37.4728 153 -37.5192 154 -37.7566 155 -37.6549
156 -38.4132 157 -38.2218 158 -37.2932 159 -37.4158 160 -36.9677
161 -37.2909 162 -37.3443 163 -37.4336 164 -37.5860 165 -37.4532
166 -38.3045 167 -38.1333 168 -37.2499 169 -37.7262 170 -37.4171
171 -37.4455 172 -37.6333 173 -37.7295 174 -38.0332 175 -37.8680
176 -38.1765 177 -38.2740 178 -37.2826 179 -37.6865 180 -37.3805
181 -37.2103 182 -37.8879 183 -38.1259 184 -38.1957 185 -37.7516
186 -38.3373 187 -38.3650 188 -37.7170 189 -37.7522 190 -37.6100
191 -37.8229 192 -36.8988 193 -37.0584 194 -37.3437 195 -37.5882
196 -39.8492 197 -36.8188
E-fermi : -0.4033 XC(G=0): -7.3470 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9928 2.00000
2 -22.6747 2.00000
3 -22.6653 2.00000
4 -22.6282 2.00000
5 -22.6148 2.00000
6 -22.5808 2.00000
7 -22.5691 2.00000
8 -22.5370 2.00000
9 -22.4710 2.00000
10 -22.4470 2.00000
11 -22.4066 2.00000
12 -22.4007 2.00000
13 -22.3510 2.00000
14 -22.2976 2.00000
15 -22.2273 2.00000
16 -22.1050 2.00000
17 -22.0918 2.00000
18 -21.9804 2.00000
19 -21.9359 2.00000
20 -21.9025 2.00000
21 -21.8834 2.00000
22 -21.8698 2.00000
23 -21.8036 2.00000
24 -21.7451 2.00000
25 -21.5063 2.00000
26 -20.2795 2.00000
27 -19.9562 2.00000
28 -19.8918 2.00000
29 -19.8767 2.00000
30 -19.7766 2.00000
31 -19.7388 2.00000
32 -19.7371 2.00000
33 -19.6926 2.00000
34 -19.6491 2.00000
35 -19.3836 2.00000
36 -18.1679 2.00000
37 -18.1093 2.00000
38 -17.9803 2.00000
39 -17.9328 2.00000
40 -17.7568 2.00000
41 -17.2858 2.00000
42 -17.1328 2.00000
43 -17.1174 2.00000
44 -16.9794 2.00000
45 -16.9081 2.00000
46 -16.8494 2.00000
47 -16.7664 2.00000
48 -16.6902 2.00000
49 -16.5935 2.00000
50 -16.4101 2.00000
51 -16.0256 2.00000
52 -15.9583 2.00000
53 -15.8618 2.00000
54 -15.7570 2.00000
55 -15.6258 2.00000
56 -15.3689 2.00000
57 -15.2764 2.00000
58 -15.2602 2.00000
59 -15.0706 2.00000
60 -15.0138 2.00000
61 -14.9954 2.00000
62 -14.7857 2.00000
63 -14.7554 2.00000
64 -14.7254 2.00000
65 -14.4253 2.00000
66 -14.3413 2.00000
67 -14.2883 2.00000
68 -14.2247 2.00000
69 -14.1986 2.00000
70 -14.1790 2.00000
71 -14.0899 2.00000
72 -14.0313 2.00000
73 -13.9922 2.00000
74 -13.9721 2.00000
75 -13.9290 2.00000
76 -13.8704 2.00000
77 -13.7155 2.00000
78 -13.6513 2.00000
79 -13.4940 2.00000
80 -13.3890 2.00000
81 -13.0464 2.00000
82 -12.9248 2.00000
83 -12.8868 2.00000
84 -12.7947 2.00000
85 -12.6646 2.00000
86 -12.5696 2.00000
87 -12.5513 2.00000
88 -12.5092 2.00000
89 -12.4502 2.00000
90 -12.2898 2.00000
91 -12.1753 2.00000
92 -12.0044 2.00000
93 -11.9737 2.00000
94 -11.7468 2.00000
95 -11.7011 2.00000
96 -11.6235 2.00000
97 -11.4667 2.00000
98 -11.4532 2.00000
99 -11.3265 2.00000
100 -11.2115 2.00000
101 -11.1688 2.00000
102 -11.0727 2.00000
103 -11.0448 2.00000
104 -10.9949 2.00000
105 -10.9792 2.00000
106 -10.8990 2.00000
107 -10.8355 2.00000
108 -10.6929 2.00000
109 -10.6534 2.00000
110 -10.5717 2.00000
111 -10.5506 2.00000
112 -10.5334 2.00000
113 -10.4235 2.00000
114 -10.3814 2.00000
115 -10.3407 2.00000
116 -10.2714 2.00000
117 -10.2676 2.00000
118 -10.2058 2.00000
119 -10.1882 2.00000
120 -10.1089 2.00000
121 -10.0579 2.00000
122 -10.0086 2.00000
123 -9.9216 2.00000
124 -9.8027 2.00000
125 -9.7134 2.00000
126 -9.5762 2.00000
127 -9.4752 2.00000
128 -9.4202 2.00000
129 -9.3300 2.00000
130 -9.2194 2.00000
131 -9.1759 2.00000
132 -9.1162 2.00000
133 -9.0989 2.00000
134 -9.0448 2.00000
135 -8.9537 2.00000
136 -8.8636 2.00000
137 -8.8198 2.00000
138 -8.8013 2.00000
139 -8.7894 2.00000
140 -8.7105 2.00000
141 -8.7004 2.00000
142 -8.4659 2.00000
143 -8.4005 2.00000
144 -8.3516 2.00000
145 -8.2859 2.00000
146 -8.1431 2.00000
147 -8.1085 2.00000
148 -8.0843 2.00000
149 -8.0125 2.00000
150 -7.9033 2.00000
151 -7.8653 2.00000
152 -7.8475 2.00000
153 -7.7985 2.00000
154 -7.7818 2.00000
155 -7.7122 2.00000
156 -7.6736 2.00000
157 -7.6280 2.00000
158 -7.5768 2.00000
159 -7.5305 2.00000
160 -7.4259 2.00000
161 -7.3931 2.00000
162 -7.3452 2.00000
163 -7.2984 2.00000
164 -7.2156 2.00000
165 -7.1950 2.00000
166 -7.1583 2.00000
167 -7.1437 2.00000
168 -7.1229 2.00000
169 -7.1179 2.00000
170 -7.1008 2.00000
171 -7.0570 2.00000
172 -7.0331 2.00000
173 -7.0218 2.00000
174 -7.0059 2.00000
175 -6.9648 2.00000
176 -6.9368 2.00000
177 -6.9146 2.00000
178 -6.8909 2.00000
179 -6.8563 2.00000
180 -6.8231 2.00000
181 -6.8158 2.00000
182 -6.7983 2.00000
183 -6.7500 2.00000
184 -6.7419 2.00000
185 -6.6907 2.00000
186 -6.6868 2.00000
187 -6.6629 2.00000
188 -6.6375 2.00000
189 -6.5906 2.00000
190 -6.5702 2.00000
191 -6.5241 2.00000
192 -6.4798 2.00000
193 -6.4598 2.00000
194 -6.4396 2.00000
195 -6.3995 2.00000
196 -6.3838 2.00000
197 -6.3791 2.00000
198 -6.3574 2.00000
199 -6.3369 2.00000
200 -6.2966 2.00000
201 -6.2707 2.00000
202 -6.2256 2.00000
203 -6.1964 2.00000
204 -6.1808 2.00000
205 -6.1468 2.00000
206 -6.1284 2.00000
207 -6.1074 2.00000
208 -6.1003 2.00000
209 -6.0540 2.00000
210 -6.0240 2.00000
211 -6.0058 2.00000
212 -5.9948 2.00000
213 -5.9536 2.00000
214 -5.9439 2.00000
215 -5.9210 2.00000
216 -5.9074 2.00000
217 -5.8913 2.00000
218 -5.8705 2.00000
219 -5.8525 2.00000
220 -5.8307 2.00000
221 -5.7981 2.00000
222 -5.7706 2.00000
223 -5.7549 2.00000
224 -5.7129 2.00000
225 -5.6909 2.00000
226 -5.6820 2.00000
227 -5.6387 2.00000
228 -5.6190 2.00000
229 -5.5788 2.00000
230 -5.5524 2.00000
231 -5.5333 2.00000
232 -5.5183 2.00000
233 -5.5163 2.00000
234 -5.4616 2.00000
235 -5.4487 2.00000
236 -5.4014 2.00000
237 -5.3797 2.00000
238 -5.3574 2.00000
239 -5.3274 2.00000
240 -5.3097 2.00000
241 -5.2870 2.00000
242 -5.2585 2.00000
243 -5.2415 2.00000
244 -5.2049 2.00000
245 -5.1928 2.00000
246 -5.1789 2.00000
247 -5.1214 2.00000
248 -5.1053 2.00000
249 -5.0935 2.00000
250 -5.0814 2.00000
251 -5.0570 2.00000
252 -5.0113 2.00000
253 -4.9791 2.00000
254 -4.9636 2.00000
255 -4.9429 2.00000
256 -4.9212 2.00000
257 -4.8550 2.00000
258 -4.8434 2.00000
259 -4.8163 2.00000
260 -4.7841 2.00000
261 -4.7693 2.00000
262 -4.7410 2.00000
263 -4.6956 2.00000
264 -4.6426 2.00000
265 -4.6293 2.00000
266 -4.5619 2.00000
267 -4.4907 2.00000
268 -4.3999 2.00000
269 -4.3440 2.00000
270 -4.3180 2.00000
271 -4.2987 2.00000
272 -4.1469 2.00000
273 -4.1441 2.00000
274 -4.1121 2.00000
275 -4.0808 2.00000
276 -3.9928 2.00000
277 -3.9918 2.00000
278 -3.8661 2.00000
279 -3.8149 2.00000
280 -3.7099 2.00000
281 -3.6058 2.00000
282 -3.5635 2.00000
283 -3.4538 2.00000
284 -3.4463 2.00000
285 -3.4245 2.00000
286 -3.4112 2.00000
287 -3.2717 2.00000
288 -3.1380 2.00000
289 -3.0612 2.00000
290 -2.9867 2.00000
291 -2.9345 2.00000
292 -2.9093 2.00000
293 -2.8742 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 -18.574
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.452 -0.032 -0.311 -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 -3792.46712 179.09589 -2961.57388 -170.75955 2245.29137 1143.28257
Hartree 6037.50783 9717.66640 6528.77544 -300.09920 1144.83697 224.46986
E(xc) -2772.62165 -2774.21095 -2772.09121 1.01393 5.76052 4.92382
Local -10878.85185-18616.42641-12254.60735 497.98218 -3319.56129 -1287.31492
n-local -1259.80335 -1258.71092 -1257.93980 -8.25587 0.16765 -5.23344
augment 137.11784 139.37458 140.80748 -0.35968 2.29110 0.21978
Kinetic 11612.93149 11700.99593 11661.74357 -17.25367 -80.11406 -75.84437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3724152 -16.4010907 -19.0713678 2.2681312 -1.3277278 4.5032927
in kB -13.2865661 -10.6965313 -12.4380437 1.4792392 -0.8659230 2.9369761
external PRESSURE = -12.1403804 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.136E+02 0.261E+02 0.250E+02 0.157E+02 -.276E+02 -.301E+02 -.214E+01 0.154E+01 0.510E+01 0.388E-03 0.653E-03 0.941E-04
-.394E+02 0.364E+02 0.212E+02 0.443E+02 -.394E+02 -.217E+02 -.492E+01 0.296E+01 0.525E+00 0.630E-03 -.126E-03 0.166E-03
0.553E+02 0.322E+01 0.312E+02 -.609E+02 -.509E+01 -.355E+02 0.557E+01 0.186E+01 0.431E+01 -.976E-04 0.135E-02 -.394E-04
0.104E+02 -.188E+02 0.169E+02 -.133E+02 0.206E+02 -.217E+02 0.294E+01 -.183E+01 0.483E+01 0.258E-03 0.515E-03 -.293E-03
-----------------------------------------------------------------------------------------------
0.103E+02 0.404E+01 0.596E+02 0.185E-11 0.753E-12 -.224E-12 -.104E+02 -.409E+01 -.596E+02 0.250E-01 0.249E-01 0.325E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62045 6.01001 11.88058 0.005413 0.004034 0.005838
0.30991 6.71681 12.48134 -0.000988 0.007090 0.001787
0.39322 7.98995 11.89879 -0.007107 -0.004336 -0.005220
12.78305 8.09891 10.86752 0.013543 -0.036928 0.020599
1.31339 8.93813 12.33101 -0.000170 -0.008670 0.007789
2.12316 8.53046 13.38466 0.005841 -0.007301 0.005414
2.04979 7.25035 0.48259 -0.003618 0.008346 -0.005495
1.14813 6.29172 0.03599 0.002648 -0.006447 0.005003
2.89386 7.23002 1.70464 0.000324 0.005256 0.005802
3.01290 9.36769 0.75396 -0.003425 -0.009960 -0.001686
3.65620 9.13472 3.12350 -0.000344 0.004796 0.005729
4.59503 10.15567 3.25717 0.003963 0.006299 0.002021
4.68717 10.87413 4.45064 -0.018028 -0.010200 0.012336
3.83313 10.54861 5.50276 0.000502 0.003187 0.003032
2.89847 9.51250 5.37768 0.006562 0.016389 -0.006550
2.80988 8.80675 4.19200 -0.001412 0.001186 0.000302
4.47925 12.35403 7.02094 -0.001269 0.000140 0.001978
5.86747 12.45482 7.06203 0.001771 -0.000177 -0.004662
6.44497 0.04533 7.64141 0.003589 0.001530 0.010151
5.63169 1.05210 8.16413 -0.008357 0.003885 0.001746
4.23922 0.95758 8.07980 0.005794 -0.007079 0.001848
3.66806 13.37516 7.50403 0.010587 -0.007582 -0.007206
7.17938 2.07942 9.86670 -0.006389 -0.007065 -0.010085
7.30014 3.45286 10.42787 0.008289 0.003152 0.009633
6.34755 4.26601 9.80604 -0.004137 -0.002078 -0.005583
5.66241 3.46478 8.77068 -0.000910 -0.005226 -0.007071
6.14974 5.60109 10.14241 0.005392 0.013721 0.001005
7.02274 6.08786 11.10652 -0.003257 0.008944 -0.001872
7.99542 5.28316 11.70472 0.005595 0.004681 0.002747
8.15954 3.93496 11.40898 0.000904 -0.014729 0.006128
8.85034 6.14230 12.55125 0.001735 0.014158 0.004056
7.22071 7.48495 11.57412 0.010998 0.002199 0.016265
9.27356 8.60153 12.53234 0.010038 -0.009404 -0.000082
10.26657 8.54944 0.04649 0.004835 0.015927 0.005503
11.25362 9.52563 0.08369 0.000907 0.005405 -0.000763
11.22975 10.57689 12.64104 -0.007257 -0.001068 -0.008959
10.20409 10.67402 11.70080 0.001404 -0.004991 -0.008980
9.22849 9.68436 11.63956 -0.003448 0.006866 -0.000092
12.57845 12.02455 0.42247 -0.003781 0.000493 -0.008527
0.44712 12.15315 0.79865 0.000487 -0.001383 0.001239
0.76578 12.55362 2.10177 0.006426 -0.003001 0.007294
13.20592 12.85906 2.99200 -0.002052 0.004704 -0.009534
11.87223 12.83854 2.56032 -0.002225 -0.005658 0.001196
11.55243 12.40689 1.28915 0.015510 0.003102 -0.002383
12.55217 12.38166 5.28631 0.003648 -0.002188 0.002227
12.60587 13.09857 6.56556 0.000341 0.005226 -0.001573
0.18862 0.48106 6.49832 0.004504 0.001416 -0.007583
0.67388 0.52868 5.07449 -0.004353 -0.005389 0.002613
0.60663 1.17533 7.63064 -0.011961 -0.014818 0.001412
13.30771 0.97207 8.77963 -0.003422 0.006782 -0.003669
12.14507 0.20648 8.75789 0.005762 0.008509 0.010231
11.78204 12.95891 7.67076 -0.015367 -0.012540 -0.006448
11.45346 0.31038 10.05541 0.011025 -0.000812 -0.008362
0.04121 1.49891 10.19242 -0.007388 0.002479 -0.003608
11.91700 1.48350 12.21015 -0.009214 -0.005173 0.004612
10.56645 1.49682 12.60682 -0.009398 0.007231 0.001412
10.19840 1.94609 0.40360 0.004703 0.002428 -0.000251
11.16853 2.41319 1.29200 0.001309 -0.001996 0.010623
12.51502 2.37463 0.92109 -0.005139 -0.001293 -0.005862
12.89031 1.90189 13.13695 -0.003719 0.002978 -0.004765
9.77279 3.41148 3.05329 0.001642 0.002867 -0.001043
8.82372 4.05999 2.25547 -0.015427 0.005904 0.006991
7.76018 4.74383 2.85313 -0.007246 -0.000770 0.002865
7.63313 4.78439 4.24066 0.015587 -0.000285 -0.007139
8.57907 4.11915 5.03439 -0.008173 -0.002839 0.003111
9.63670 3.43279 4.45010 -0.006596 0.003283 -0.009353
5.39921 5.41151 5.41168 0.020443 0.025129 -0.004676
5.12384 6.55490 6.35763 -0.008886 -0.002929 -0.003120
6.23333 7.40906 6.34604 -0.003802 0.001597 0.002445
7.18018 6.91603 5.32264 -0.011804 -0.016748 0.000361
6.37656 8.49431 7.20744 0.000836 0.010260 0.002848
5.30518 8.70685 8.06341 0.007055 -0.011652 -0.010269
4.15205 7.92029 8.02689 -0.002937 0.018873 0.013611
4.02953 6.81186 7.18520 -0.000131 -0.013711 -0.003367
3.14931 8.54955 8.93481 -0.031874 -0.005876 0.004663
5.10597 9.81246 9.03049 -0.020021 -0.007761 0.003120
3.04484 10.84543 10.00206 -0.013924 -0.005301 -0.005409
1.68075 11.00298 9.73241 -0.017172 0.008540 0.002590
1.01464 12.17533 10.08238 -0.013602 0.002704 -0.000376
1.72036 13.25549 10.62092 0.020687 -0.016724 0.004134
3.05070 13.05538 11.00627 0.002863 -0.009904 -0.000658
3.70484 11.85561 10.72381 0.007076 0.004079 0.000048
1.50304 3.63951 10.02800 -0.015641 -0.001918 -0.022336
0.09803 3.07443 10.19222 0.000862 -0.009271 0.009896
12.56888 3.60881 9.21102 0.010872 0.005261 -0.002657
12.96267 4.32805 8.13389 0.006305 0.006970 -0.011649
0.90049 4.54683 7.84751 -0.006127 -0.006903 0.002432
1.86151 4.18947 8.72947 -0.005464 -0.000120 -0.005056
11.08012 5.90541 7.93503 -0.004722 -0.009789 0.020870
10.87235 7.03423 7.02288 -0.006874 0.015932 0.002411
11.51331 6.75038 5.80844 0.009637 -0.013317 -0.007943
12.29609 5.50166 5.98951 -0.007674 -0.004664 0.002148
11.38791 7.57806 4.69532 0.002510 0.000932 0.000896
10.63163 8.72540 4.91322 0.000981 -0.001196 -0.014605
10.11003 9.05559 6.16588 0.000187 -0.004884 0.003383
10.18989 8.21748 7.26619 -0.009962 0.003697 0.011987
9.33203 10.30353 6.04276 -0.018347 0.026491 0.028452
10.09949 9.71132 3.93555 -0.001840 -0.007449 0.019032
8.61878 11.74231 4.16077 -0.005002 -0.000987 0.001208
7.82510 11.63495 3.01450 0.006165 0.006066 0.005814
7.04102 12.71172 2.59876 -0.010864 0.000106 -0.009551
7.05283 0.36235 3.34272 0.011336 -0.003214 0.010299
7.89031 0.48250 4.45778 0.001129 0.000364 0.000057
8.67300 12.95409 4.86225 0.009189 -0.008611 0.006756
5.60301 1.72665 1.95051 0.008456 -0.001560 0.003604
4.42152 2.46373 2.06906 0.001316 0.002773 0.005533
3.76843 2.87793 0.91119 -0.004009 -0.001651 -0.000983
4.27488 2.55131 13.12030 -0.003271 0.003579 -0.002068
5.45229 1.80967 13.02653 0.000554 -0.005869 -0.003096
6.13621 1.40333 0.70088 -0.005886 0.000639 0.010075
12.07704 6.89836 10.96311 0.002484 0.012271 -0.001993
3.39195 8.55008 1.85417 -0.004656 -0.001284 -0.004009
6.18907 2.16318 8.85305 -0.008632 -0.020724 -0.013937
8.41725 7.47913 12.33516 0.008514 0.009626 0.005352
13.38556 13.07610 4.39024 0.002308 0.001623 -0.012316
12.27560 1.06375 10.89412 -0.004110 0.006277 0.007637
6.71162 5.66361 4.90358 0.010527 -0.015665 -0.017631
3.74892 9.72043 9.46721 -0.008653 -0.008842 -0.001201
12.04371 5.06814 7.33659 0.005337 -0.007066 -0.004166
9.30751 10.61980 4.68075 0.001043 -0.001270 -0.012101
3.80014 11.17891 6.72125 -0.000849 0.005162 0.015369
12.20356 4.88499 12.12529 0.000455 -0.008549 0.002355
12.53370 9.00260 10.08300 -0.005391 0.020296 -0.018855
3.09027 6.30652 2.47965 0.001332 -0.007607 0.003107
3.31872 10.54040 0.60741 0.002350 0.008423 -0.004538
12.25545 11.52432 12.63848 0.008831 0.007649 0.004039
7.75798 1.06452 10.21536 -0.008954 0.013366 0.005011
4.81277 3.83929 7.97367 0.008489 -0.000301 -0.001202
9.76706 5.78534 13.27373 0.006250 -0.003517 0.005693
6.51520 8.45605 11.34538 -0.003773 0.006913 -0.007198
10.91898 2.79437 2.60319 -0.001360 -0.002974 -0.006521
11.94221 11.34833 5.04631 -0.003994 -0.004572 0.000317
1.50703 1.26031 4.57179 -0.002114 -0.002998 0.001318
10.35033 13.37446 10.31245 -0.015725 -0.000643 -0.000796
2.27913 3.69486 10.98799 0.020894 -0.004485 0.017218
1.22520 1.00821 10.82735 -0.005226 0.013911 0.008273
4.69925 4.46419 5.12133 -0.010477 -0.007152 -0.000488
8.17928 7.47146 4.88713 0.006426 0.003420 -0.003313
2.01053 8.14954 9.15017 0.028770 0.004782 -0.005958
5.91646 10.65624 9.36467 0.014122 0.010651 0.001389
6.23692 1.44194 3.14747 -0.007022 0.015603 -0.003272
10.52946 5.69754 9.01515 0.001174 -0.002258 0.001854
13.03847 4.93606 5.20649 0.004348 -0.005266 -0.003470
8.77540 10.92065 6.94846 0.016515 -0.020655 -0.023076
10.24354 9.73227 2.72818 -0.002434 0.004638 -0.007245
1.35440 9.94327 11.91718 -0.000255 0.004188 -0.005217
1.05524 5.30679 0.49451 -0.000047 0.002509 0.005161
5.22964 10.41836 2.41371 0.005610 0.000840 -0.004475
5.40044 11.69134 4.54064 0.000478 -0.001376 0.002779
2.22147 9.30336 6.20669 0.003774 0.002725 -0.006636
2.06488 8.01929 4.08248 -0.006171 -0.003151 -0.003827
6.51372 11.64905 6.71961 -0.012013 0.010853 0.006404
7.52774 0.10142 7.73895 0.008950 0.002189 -0.000686
3.61157 1.73606 8.50664 0.004361 0.014838 0.002692
2.59016 13.23174 7.49000 0.016593 0.004178 0.003801
5.39643 6.22196 9.65999 -0.002404 -0.004347 -0.006376
8.93366 3.32651 11.87696 -0.003697 0.006125 0.006392
10.28375 7.74313 0.77162 -0.003125 -0.001999 0.000048
12.02133 9.48543 0.85547 -0.011321 0.003992 -0.009316
10.16473 11.52121 11.01830 0.008343 -0.009706 0.004263
8.43232 9.76727 10.90068 0.012034 0.002583 -0.009183
1.24365 11.88763 0.10360 0.002979 0.002527 0.002765
1.80784 12.58275 2.42148 0.002730 0.002540 0.003271
11.07511 13.13470 3.24159 -0.001944 0.003245 0.002052
10.51291 12.33921 0.97129 0.004444 0.002240 -0.002810
1.47027 1.83741 7.59889 0.011995 0.005925 -0.000436
10.92167 12.28781 7.70421 0.000098 0.004892 -0.002743
9.79990 1.12294 11.93050 -0.000435 0.001329 -0.005591
9.14934 1.90954 0.69637 0.001749 -0.000365 -0.001450
13.27281 2.69292 1.63893 -0.001445 -0.001496 -0.000497
0.47837 1.86085 12.88509 0.001894 -0.000317 -0.001562
8.94947 4.09815 1.17637 -0.000291 -0.000707 0.010201
7.04209 5.28034 2.23097 0.001448 0.001160 0.000423
8.49273 4.16321 6.12266 -0.001158 0.003125 -0.003575
10.38743 2.92644 5.05912 -0.005468 0.003965 -0.001776
7.24937 9.14715 7.21502 -0.002180 -0.006675 -0.003954
3.13575 6.19196 7.17049 -0.006803 0.002656 -0.000455
1.10210 10.20346 9.27707 0.000506 -0.011049 -0.001579
13.41549 12.20140 9.92124 0.022126 -0.005771 0.003194
3.58435 0.31897 11.51838 -0.011991 -0.007027 -0.003369
4.74524 11.73570 11.01373 -0.004271 0.000206 0.000899
13.24594 3.37815 11.20398 0.004966 0.002445 -0.003550
11.51285 3.44502 9.42049 -0.008569 0.001373 0.005677
1.16920 5.03062 6.90803 -0.000655 -0.005229 -0.000740
2.91388 4.39946 8.54332 0.008154 -0.004574 -0.005572
11.81993 7.32842 3.72560 -0.005368 0.002344 -0.001345
9.74013 8.46228 8.22932 0.006574 -0.007296 -0.011421
7.79557 10.69609 2.46271 0.002427 -0.010945 -0.001700
6.38591 12.59884 1.73560 0.012648 0.005031 0.012664
7.88252 1.42005 5.01014 0.001495 0.002233 -0.002137
9.30119 13.04469 5.74640 -0.003598 -0.000778 -0.004521
4.04767 2.71635 3.06234 0.004244 0.005150 0.002388
2.85456 3.46748 0.99910 -0.002972 0.007050 0.004959
5.85696 1.52753 12.05446 -0.003177 -0.001127 -0.007316
7.06799 0.84646 0.61333 0.003611 -0.002496 -0.005124
11.29371 6.64255 10.35325 0.000950 -0.007336 -0.000269
3.74830 2.87823 12.22563 -0.007248 -0.004664 0.004544
-----------------------------------------------------------------------------------
total drift: -0.023455 -0.028224 0.030927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6428910129 eV
energy without entropy= -1428.6917888196 energy(sigma->0) = -1428.65919028
d Force = 0.1501900E-03[ 0.421E-04, 0.258E-03] d Energy = 0.1602070E-03-0.100E-04
d Force =-0.1394228E+01[-0.139E+01,-0.139E+01] d Ewald =-0.1394228E+01-0.347E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2530879E-03 (-0.8586384E-02)
number of electron 692.0000101 magnetization
augmentation part 29.5091287 magnetization
free energy = -0.142864315410E+04 energy without entropy= -0.142869205808E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1389149E-03 (-0.1779862E-03)
number of electron 692.0000101 magnetization
augmentation part 29.5089490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9871
0.9871
free energy = -0.142864329301E+04 energy without entropy= -0.142869223610E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) : 0.1030452E-04 (-0.4934845E-05)
number of electron 692.0000101 magnetization
augmentation part 29.5090240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
0.9607 2.0355
free energy = -0.142864328271E+04 energy without entropy= -0.142869225005E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.4759931E-07 (-0.2590800E-05)
number of electron 692.0000101 magnetization
augmentation part 29.5090240 magnetization
free energy = -0.142864328266E+04 energy without entropy= -0.142869225732E+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 -55.2449 3 -55.2630 4 -57.1734 5 -55.1096
6 -55.3133 7 -55.3295 8 -55.2130 9 -57.2512 10 -57.2722
11 -55.3597 12 -54.4456 13 -54.3252 14 -55.8763 15 -54.3775
16 -54.4958 17 -55.6858 18 -54.2636 19 -54.3649 20 -55.4107
21 -54.4191 22 -54.2579 23 -57.4347 24 -55.5420 25 -55.5368
26 -57.4709 27 -55.4390 28 -55.5451 29 -55.5140 30 -55.3622
31 -57.4107 32 -57.4554 33 -55.3299 34 -54.1362 35 -54.0863
36 -55.4470 37 -53.8952 38 -54.1547 39 -55.5887 40 -54.1543
41 -54.3229 42 -55.2716 43 -54.2840 44 -54.1447 45 -57.3200
46 -55.3487 47 -55.4292 48 -57.3143 49 -55.2970 50 -55.4977
51 -55.2717 52 -55.2183 53 -56.9578 54 -57.5092 55 -55.3871
56 -54.2171 57 -54.3060 58 -55.7158 59 -54.1912 60 -54.2890
61 -55.9926 62 -54.4008 63 -54.5731 64 -55.4169 65 -54.6766
66 -54.5195 67 -57.2328 68 -55.4052 69 -55.4018 70 -57.2902
71 -55.2418 72 -55.3442 73 -55.3963 74 -55.3255 75 -57.3330
76 -57.1792 77 -55.3230 78 -54.1862 79 -54.2389 80 -55.7640
81 -54.1497 82 -54.1999 83 -56.4659 84 -55.0532 85 -55.0471
86 -56.0608 87 -55.1945 88 -54.6329 89 -57.8823 90 -55.6125
91 -55.6170 92 -57.7292 93 -55.4248 94 -55.4529 95 -55.4353
96 -55.4144 97 -57.3588 98 -57.3055 99 -55.4575 100 -54.5559
101 -54.4434 102 -55.8786 103 -54.3273 104 -54.5339 105 -55.4735
106 -53.8023 107 -53.8646 108 -53.6630 109 -53.9903 110 -54.0593
111 -70.2751 112 -70.6285 113 -70.9149 114 -70.8813 115 -70.7006
116 -70.5776 117 -70.6057 118 -70.7021 119 -71.1986 120 -70.8064
121 -77.2664 122 -75.8438 123 -75.8193 124 -75.9520 125 -76.0083
126 -76.8749 127 -76.1076 128 -76.1940 129 -76.1506 130 -76.1599
131 -77.3090 132 -76.0969 133 -75.9504 134 -75.5386 135 -75.7657
136 -77.1980 137 -75.8627 138 -76.0235 139 -76.0161 140 -75.8867
141 -77.1443 142 -76.7010 143 -76.4534 144 -76.0722 145 -75.9966
146 -37.9688 147 -38.1207 148 -37.6318 149 -37.6406 150 -37.7623
151 -37.7756 152 -37.4745 153 -37.5190 154 -37.7558 155 -37.6571
156 -38.4117 157 -38.2213 158 -37.2943 159 -37.4176 160 -36.9690
161 -37.2921 162 -37.3438 163 -37.4334 164 -37.5864 165 -37.4535
166 -38.3035 167 -38.1340 168 -37.2492 169 -37.7264 170 -37.4177
171 -37.4465 172 -37.6335 173 -37.7295 174 -38.0340 175 -37.8685
176 -38.1766 177 -38.2724 178 -37.2814 179 -37.6870 180 -37.3808
181 -37.2103 182 -37.8899 183 -38.1249 184 -38.1954 185 -37.7510
186 -38.3358 187 -38.3653 188 -37.7176 189 -37.7546 190 -37.6112
191 -37.8220 192 -36.9006 193 -37.0579 194 -37.3441 195 -37.5900
196 -39.8516 197 -36.8191
E-fermi : -0.4035 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9937 2.00000
2 -22.6746 2.00000
3 -22.6653 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 -3792.56768 178.81748 -2960.27601 -170.45731 2245.27645 1143.60120
Hartree 6037.51263 9717.90514 6529.39886 -299.98448 1144.86092 224.56671
E(xc) -2772.63223 -2774.22233 -2772.09714 1.01466 5.76004 4.92509
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n-local -1259.81198 -1258.71601 -1257.96188 -8.25328 0.16490 -5.22982
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3258941 -16.4230169 -19.0266443 2.2495290 -1.3122989 4.5023477
in kB -13.2562258 -10.7108312 -12.4088757 1.4671072 -0.8558605 2.9363598
external PRESSURE = -12.1253109 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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0.651E+02 0.121E+02 -.877E+01 -.707E+02 -.124E+02 0.103E+02 0.557E+01 0.223E+00 -.154E+01 -.351E-03 0.152E-04 0.137E-03
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-----------------------------------------------------------------------------------------------
0.103E+02 0.404E+01 0.598E+02 -.142E-13 -.238E-12 -.441E-12 -.103E+02 -.407E+01 -.597E+02 -.335E-01 -.107E-01 -.277E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62065 6.00971 11.88087 0.009306 -0.000167 0.011905
0.30997 6.71673 12.48173 0.000405 0.000235 0.004431
0.39330 7.98970 11.89898 -0.003204 -0.002259 -0.003443
12.78335 8.09823 10.86773 0.005569 -0.008423 0.000587
1.31353 8.93796 12.33113 -0.002898 -0.010084 0.005022
2.12328 8.53033 13.38474 0.005466 -0.004265 0.005890
2.04979 7.25039 0.48288 -0.002387 0.004439 -0.002783
1.14817 6.29158 0.03649 0.003216 -0.000180 0.002659
2.89384 7.23029 1.70499 0.002285 0.005148 0.007932
3.01290 9.36775 0.75389 0.002732 -0.000464 0.002847
3.65606 9.13505 3.12378 0.005031 0.008089 -0.000848
4.59508 10.15594 3.25742 0.004538 0.005382 -0.001454
4.68720 10.87440 4.45086 -0.020326 -0.013468 0.013149
3.83316 10.54898 5.50306 -0.002694 -0.003219 -0.004571
2.89826 9.51299 5.37779 0.012462 0.018163 -0.010001
2.80963 8.80721 4.19213 -0.002498 0.000999 -0.000601
4.47959 12.35426 7.02108 -0.004076 -0.006508 -0.000112
5.86776 12.45503 7.06225 0.000771 -0.000192 -0.003615
6.44518 0.04547 7.64175 0.005718 -0.000479 0.005507
5.63169 1.05215 8.16405 0.000030 0.006201 0.006840
4.23938 0.95762 8.07986 0.001626 0.000649 0.003490
3.66840 13.37522 7.50408 0.009127 -0.003439 -0.005746
7.17924 2.07938 9.86700 -0.005191 -0.003021 -0.007660
7.30021 3.45300 10.42822 0.002562 0.000405 0.003371
6.34768 4.26606 9.80601 0.001984 0.004925 0.002022
5.66286 3.46479 8.77065 -0.001604 -0.006835 -0.006413
6.15010 5.60143 10.14229 -0.000556 0.006980 -0.006723
7.02298 6.08814 11.10636 0.002185 0.008572 0.005016
7.99563 5.28347 11.70490 -0.001369 0.000898 -0.002723
8.15948 3.93506 11.40946 0.002634 -0.011901 0.006364
8.85034 6.14264 12.55132 0.004389 0.014440 0.004559
7.22098 7.48520 11.57404 0.008398 0.008603 0.011368
9.27408 8.60161 12.53214 0.004662 -0.001882 -0.003342
10.26675 8.54996 0.04657 0.001359 0.008417 0.002268
11.25383 9.52588 0.08351 -0.000977 0.012492 -0.003871
11.22998 10.57703 12.64064 -0.003505 -0.003314 -0.004294
10.20463 10.67379 11.70007 0.004012 -0.002181 -0.001509
9.22896 9.68433 11.63911 -0.002290 0.002066 0.001220
12.57861 12.02463 0.42230 0.000367 0.001310 -0.004894
0.44724 12.15312 0.79866 0.003828 -0.002132 0.002197
0.76583 12.55340 2.10190 0.006307 -0.001197 0.004821
13.20586 12.85904 2.99195 -0.000348 0.001746 -0.011688
11.87225 12.83844 2.56011 -0.002070 -0.002419 0.004860
11.55268 12.40702 1.28888 0.009113 0.002322 -0.001334
12.55221 12.38154 5.28628 -0.002715 -0.004272 0.002357
12.60569 13.09867 6.56548 -0.000846 0.001437 -0.001593
0.18855 0.48104 6.49817 0.001897 -0.000893 -0.004963
0.67373 0.52847 5.07436 -0.000798 -0.002326 0.004409
0.60662 1.17511 7.63059 -0.008115 -0.009847 -0.001126
13.30760 0.97209 8.77949 -0.002597 0.006320 -0.001382
12.14499 0.20658 8.75783 0.002603 0.002962 0.002611
11.78174 12.95888 7.67066 -0.008824 -0.006326 -0.004837
11.45340 0.31056 10.05514 -0.004469 -0.004900 -0.001303
0.04102 1.49885 10.19234 -0.003598 0.002185 -0.001796
11.91655 1.48352 12.21002 -0.006140 -0.002196 0.003880
10.56597 1.49712 12.60667 -0.004408 0.003188 -0.002635
10.19816 1.94626 0.40347 0.004813 0.002814 0.001866
11.16832 2.41326 1.29194 -0.000056 -0.003349 0.003302
12.51474 2.37461 0.92082 -0.004033 0.000526 -0.000280
12.88995 1.90198 13.13668 -0.004010 0.000030 -0.004350
9.77256 3.41164 3.05308 0.000834 0.002903 -0.002071
8.82343 4.06014 2.25545 -0.014225 0.005810 0.002382
7.75989 4.74387 2.85308 -0.007064 0.001512 -0.001752
7.63313 4.78459 4.24048 0.013748 -0.005939 -0.005509
8.57886 4.11913 5.03422 -0.006171 -0.000978 0.003622
9.63652 3.43293 4.44978 -0.005211 0.001634 -0.001834
5.39917 5.41169 5.41141 0.004396 0.007077 -0.005473
5.12345 6.55479 6.35751 -0.002485 0.000313 -0.004850
6.23300 7.40894 6.34601 -0.001200 0.003686 0.003294
7.17985 6.91560 5.32258 -0.001511 0.001442 0.003352
6.37628 8.49440 7.20742 0.004332 0.002182 -0.004930
5.30491 8.70683 8.06322 0.001256 -0.009095 -0.005300
4.15173 7.92047 8.02677 -0.006286 0.005394 0.006338
4.02919 6.81171 7.18502 -0.002448 -0.006104 0.003077
3.14880 8.54964 8.93478 -0.004935 -0.004633 -0.004547
5.10544 9.81238 9.03025 -0.006042 0.004888 0.008341
3.04431 10.84533 10.00182 -0.005475 -0.000044 -0.000638
1.68027 11.00293 9.73236 -0.013802 0.004153 0.000213
1.01435 12.17529 10.08232 -0.008920 0.002613 0.000942
1.72029 13.25529 10.62089 0.011997 -0.018216 0.001196
3.05051 13.05514 11.00618 0.004384 -0.008103 -0.000887
3.70459 11.85545 10.72361 0.006006 0.000161 -0.001096
1.50330 3.63908 10.02747 -0.006252 0.001191 -0.009756
0.09813 3.07441 10.19227 0.007280 -0.010566 0.002710
12.56904 3.60885 9.21111 0.006287 0.005802 -0.002784
12.96279 4.32795 8.13381 0.002491 0.004064 -0.009233
0.90051 4.54653 7.84722 -0.008118 -0.003971 -0.000309
1.86161 4.18922 8.72894 -0.003212 -0.004153 0.000415
11.08002 5.90523 7.93520 0.004198 -0.011441 0.009759
10.87233 7.03402 7.02306 -0.003407 0.014870 -0.004620
11.51333 6.75005 5.80842 0.002945 -0.005126 -0.002809
12.29587 5.50136 5.98942 -0.002713 -0.008244 0.002762
11.38791 7.57796 4.69545 0.004464 -0.000436 -0.006522
10.63155 8.72541 4.91321 0.003951 -0.009844 -0.003081
10.10997 9.05550 6.16603 0.001886 -0.006855 0.001599
10.18996 8.21727 7.26636 -0.011092 0.007440 0.008402
9.33184 10.30362 6.04298 0.001206 0.000614 0.012073
10.09940 9.71105 3.93585 -0.003902 0.000506 0.004080
8.61882 11.74200 4.16092 -0.003375 0.008838 0.008315
7.82527 11.63492 3.01472 0.001328 0.006872 0.001597
7.04121 12.71179 2.59901 -0.004644 -0.005093 -0.007732
7.05341 0.36232 3.34298 -0.001878 0.005702 0.000860
7.89058 0.48250 4.45797 0.010850 -0.005654 0.007218
8.67327 12.95390 4.86239 0.007310 -0.007292 0.008125
5.60332 1.72663 1.95064 0.004830 0.001877 -0.000179
4.42184 2.46402 2.06950 0.007871 -0.003846 -0.009464
3.76850 2.87793 0.91156 -0.005470 0.000613 0.004521
4.27454 2.55115 13.12055 -0.000625 0.001219 -0.000811
5.45194 1.80939 13.02667 -0.001288 -0.003705 -0.004861
6.13622 1.40317 0.70079 -0.015515 0.005817 0.014739
12.07730 6.89786 10.96343 0.001924 0.017854 -0.006913
3.39206 8.55038 1.85432 -0.008362 -0.003938 -0.004796
6.18919 2.16304 8.85307 -0.006355 -0.012997 -0.009508
8.41750 7.47953 12.33511 0.006034 0.003402 0.005800
13.38548 13.07597 4.39013 0.001745 0.001183 -0.010311
12.27537 1.06395 10.89402 -0.007993 0.002391 0.003864
6.71148 5.66344 4.90332 0.007839 -0.009237 -0.013515
3.74856 9.72043 9.46707 -0.010695 -0.007859 -0.000825
12.04367 5.06784 7.33652 0.002151 -0.004114 -0.002229
9.30735 10.61961 4.68108 0.003436 -0.003053 -0.022596
3.80031 11.17906 6.72145 0.002213 0.010690 0.020156
12.20385 4.88466 12.12560 -0.000836 -0.010168 0.002501
12.53395 9.00234 10.08295 0.000046 -0.006800 0.002811
3.09013 6.30696 2.48030 0.001157 -0.005829 0.000327
3.31876 10.54059 0.60734 -0.001081 -0.000501 -0.005431
12.25577 11.52448 12.63849 0.005963 0.005321 -0.006381
7.75765 1.06459 10.21609 -0.006378 0.008459 0.004133
4.81346 3.83935 7.97353 0.003263 0.001108 -0.004391
9.76706 5.78561 13.27374 0.008607 -0.003365 0.008040
6.51561 8.45638 11.34484 -0.002448 0.003387 -0.004095
10.91862 2.79448 2.60290 0.002008 -0.003065 -0.002749
11.94205 11.34824 5.04633 -0.000809 -0.001616 0.000710
1.50701 1.26006 4.57181 -0.002305 -0.002354 0.000031
10.34996 13.37471 10.31199 -0.002071 0.003737 -0.002124
2.27991 3.69423 10.98737 0.008577 -0.004306 0.004250
1.22489 1.00784 10.82738 -0.004966 0.019649 0.009193
4.69899 4.46424 5.12117 -0.001879 0.002297 0.001321
8.17909 7.47146 4.88747 -0.001946 -0.004396 -0.002056
2.01047 8.14949 9.15008 0.003675 -0.002075 0.000025
5.91621 10.65625 9.36439 0.002336 -0.000856 -0.002107
6.23753 1.44219 3.14732 -0.001676 0.009889 0.002093
10.52960 5.69735 9.01524 -0.004103 -0.003618 0.011634
13.03829 4.93567 5.20643 0.003090 -0.003605 -0.003465
8.77562 10.92033 6.94849 -0.001236 0.000057 0.002575
10.24342 9.73223 2.72830 -0.003959 0.004032 0.005508
1.35463 9.94304 11.91721 -0.000422 0.004927 -0.005770
1.05529 5.30686 0.49523 -0.000591 -0.000742 0.006048
5.22978 10.41857 2.41380 0.002335 -0.000555 -0.000049
5.40047 11.69142 4.54097 0.003775 0.002401 0.002706
2.22127 9.30381 6.20655 -0.000061 0.002087 -0.001145
2.06456 8.01981 4.08228 -0.005620 -0.002005 -0.002165
6.51378 11.64925 6.71999 -0.008133 0.007080 0.004325
7.52801 0.10170 7.73914 0.007032 0.002358 0.000010
3.61199 1.73656 8.50662 0.005243 0.009690 0.000563
2.59067 13.23196 7.49015 0.010042 0.002199 0.002884
5.39677 6.22228 9.65956 0.001009 -0.006349 -0.003741
8.93348 3.32650 11.87762 -0.005076 0.007409 0.005390
10.28356 7.74372 0.77176 -0.002090 -0.002194 0.001472
12.02106 9.48601 0.85553 -0.006420 0.004035 -0.005631
10.16549 11.52089 11.01772 0.007096 -0.005301 -0.000488
8.43312 9.76699 10.89993 0.009738 0.002497 -0.009540
1.24392 11.88760 0.10373 0.001761 0.002680 0.003160
1.80789 12.58258 2.42178 0.001031 0.002157 0.002305
11.07512 13.13474 3.24137 -0.001619 0.002413 0.000904
10.51317 12.33937 0.97094 0.004826 0.002378 -0.002844
1.47034 1.83725 7.59884 0.009687 0.003826 -0.000215
10.92129 12.28795 7.70407 -0.000041 0.004110 -0.002461
9.79952 1.12314 11.93028 -0.001090 0.001758 -0.005046
9.14918 1.90972 0.69623 -0.000993 -0.000137 -0.000322
13.27251 2.69276 1.63878 -0.001284 -0.001510 -0.001750
0.47804 1.86070 12.88487 0.000770 0.000019 -0.001757
8.94920 4.09817 1.17635 -0.000934 -0.000151 0.009421
7.04186 5.28038 2.23088 0.000784 0.001311 0.000631
8.49258 4.16331 6.12252 -0.000960 0.002466 -0.005307
10.38723 2.92651 5.05883 -0.006233 0.004688 -0.002891
7.24909 9.14726 7.21502 -0.002829 -0.007591 -0.004045
3.13532 6.19187 7.17029 -0.005858 0.003391 -0.000213
1.10187 10.20324 9.27706 -0.001738 -0.010347 -0.001974
13.41537 12.20131 9.92123 0.016205 -0.004253 0.002668
3.58395 0.31886 11.51823 -0.010185 -0.006861 -0.002623
4.74499 11.73535 11.01353 -0.005274 0.000467 0.000221
13.24649 3.37820 11.20397 0.003168 0.003670 0.000918
11.51290 3.44520 9.42075 -0.004629 0.001985 0.004373
1.16902 5.03024 6.90771 0.000082 -0.004010 -0.002701
2.91403 4.39890 8.54260 0.008071 -0.003854 -0.005453
11.81993 7.32827 3.72550 -0.008162 0.004318 0.005459
9.74023 8.46217 8.22946 0.006465 -0.007533 -0.010806
7.79571 10.69604 2.46310 0.001444 -0.012736 -0.004175
6.38628 12.59906 1.73579 0.011012 0.005022 0.011466
7.88312 1.42000 5.01037 0.000584 0.003492 -0.002013
9.30144 13.04428 5.74671 -0.005802 -0.000339 -0.007986
4.04838 2.71683 3.06258 0.000905 0.007362 0.010760
2.85473 3.46774 0.99966 -0.001523 0.005604 0.004567
5.85631 1.52720 12.05454 -0.002364 -0.001509 -0.008812
7.06776 0.84638 0.61309 0.011000 -0.006732 -0.006039
11.29416 6.64200 10.35348 -0.001862 -0.008075 -0.002316
3.74767 2.87785 12.22597 -0.006610 -0.004381 0.004799
-----------------------------------------------------------------------------------
total drift: -0.020115 -0.041800 0.045407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6432826620 eV
energy without entropy= -1428.6922573160 energy(sigma->0) = -1428.65960755
d Force = 0.3784736E-03[ 0.266E-03, 0.491E-03] d Energy = 0.3916490E-03-0.132E-04
d Force =-0.9188677E+00[-0.919E+00,-0.919E+00] d Ewald =-0.9188686E+00 0.876E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000392 1 .order -0.000378 -0.000491 -0.000266
(g-gl).g = 0.183E-02 g.g = 0.180E-02 gl.gl = 0.187E-02
g(Force) = 0.180E-02 g(Stress)= 0.000E+00 ortho = 0.169E-03
gamma = 0.97838
trial = 0.24988
opt step = 0.54631 (harmonic = 0.54631) maximal distance =0.00174327
next E = -1428.643427 (d E = -0.00054)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1602850E-05 (-0.1221691E-01)
number of electron 692.0000101 magnetization
augmentation part 29.5093556 magnetization
free energy = -0.142864328431E+04 energy without entropy= -0.142869228054E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.2126508E-03 (-0.2633917E-03)
number of electron 692.0000101 magnetization
augmentation part 29.5091871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
0.9254
free energy = -0.142864349696E+04 energy without entropy= -0.142869248484E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1527497E-04 (-0.6830180E-05)
number of electron 692.0000101 magnetization
augmentation part 29.5092829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
0.9512 1.9532
free energy = -0.142864348169E+04 energy without entropy= -0.142869250770E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.1004948E-05 (-0.3788252E-05)
number of electron 692.0000101 magnetization
augmentation part 29.5092829 magnetization
free energy = -0.142864348068E+04 energy without entropy= -0.142869248178E+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 -55.2455 3 -55.2638 4 -57.1738 5 -55.1103
6 -55.3139 7 -55.3301 8 -55.2136 9 -57.2509 10 -57.2719
11 -55.3588 12 -54.4453 13 -54.3244 14 -55.8760 15 -54.3767
16 -54.4952 17 -55.6858 18 -54.2638 19 -54.3651 20 -55.4106
21 -54.4192 22 -54.2578 23 -57.4345 24 -55.5420 25 -55.5367
26 -57.4706 27 -55.4392 28 -55.5452 29 -55.5141 30 -55.3623
31 -57.4106 32 -57.4552 33 -55.3303 34 -54.1364 35 -54.0863
36 -55.4477 37 -53.8956 38 -54.1550 39 -55.5891 40 -54.1542
41 -54.3229 42 -55.2716 43 -54.2841 44 -54.1445 45 -57.3201
46 -55.3489 47 -55.4293 48 -57.3144 49 -55.2974 50 -55.4980
51 -55.2720 52 -55.2188 53 -56.9572 54 -57.5097 55 -55.3872
56 -54.2171 57 -54.3058 58 -55.7162 59 -54.1911 60 -54.2890
61 -55.9930 62 -54.4010 63 -54.5733 64 -55.4178 65 -54.6772
66 -54.5199 67 -57.2328 68 -55.4049 69 -55.4014 70 -57.2900
71 -55.2418 72 -55.3438 73 -55.3955 74 -55.3253 75 -57.3331
76 -57.1784 77 -55.3222 78 -54.1856 79 -54.2380 80 -55.7633
81 -54.1490 82 -54.1994 83 -56.4660 84 -55.0538 85 -55.0473
86 -56.0609 87 -55.1944 88 -54.6333 89 -57.8829 90 -55.6130
91 -55.6172 92 -57.7288 93 -55.4255 94 -55.4531 95 -55.4351
96 -55.4145 97 -57.3595 98 -57.3057 99 -55.4577 100 -54.5560
101 -54.4438 102 -55.8786 103 -54.3281 104 -54.5346 105 -55.4733
106 -53.8017 107 -53.8644 108 -53.6623 109 -53.9898 110 -54.0586
111 -70.2779 112 -70.6279 113 -70.9145 114 -70.8818 115 -70.7016
116 -70.5783 117 -70.6085 118 -70.7021 119 -71.1976 120 -70.8064
121 -77.2667 122 -75.8442 123 -75.8170 124 -75.9516 125 -76.0073
126 -76.8758 127 -76.1075 128 -76.1937 129 -76.1504 130 -76.1591
131 -77.3106 132 -76.0966 133 -75.9502 134 -75.5369 135 -75.7646
136 -77.1973 137 -75.8609 138 -76.0219 139 -76.0184 140 -75.8843
141 -77.1432 142 -76.7028 143 -76.4525 144 -76.0753 145 -75.9960
146 -37.9693 147 -38.1227 148 -37.6298 149 -37.6414 150 -37.7635
151 -37.7749 152 -37.4765 153 -37.5194 154 -37.7548 155 -37.6589
156 -38.4099 157 -38.2206 158 -37.2947 159 -37.4196 160 -36.9712
161 -37.2931 162 -37.3431 163 -37.4330 164 -37.5861 165 -37.4533
166 -38.3025 167 -38.1352 168 -37.2491 169 -37.7270 170 -37.4172
171 -37.4465 172 -37.6338 173 -37.7302 174 -38.0345 175 -37.8682
176 -38.1766 177 -38.2717 178 -37.2813 179 -37.6885 180 -37.3807
181 -37.2096 182 -37.8920 183 -38.1236 184 -38.1959 185 -37.7513
186 -38.3333 187 -38.3655 188 -37.7181 189 -37.7559 190 -37.6128
191 -37.8215 192 -36.9032 193 -37.0567 194 -37.3437 195 -37.5923
196 -39.8544 197 -36.8185
E-fermi : -0.4036 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9951 2.00000
2 -22.6740 2.00000
3 -22.6660 2.00000
4 -22.6293 2.00000
5 -22.6203 2.00000
6 -22.5805 2.00000
7 -22.5661 2.00000
8 -22.5410 2.00000
9 -22.4714 2.00000
10 -22.4483 2.00000
11 -22.4030 2.00000
12 -22.3982 2.00000
13 -22.3535 2.00000
14 -22.3009 2.00000
15 -22.2248 2.00000
16 -22.1063 2.00000
17 -22.0904 2.00000
18 -21.9863 2.00000
19 -21.9354 2.00000
20 -21.8987 2.00000
21 -21.8833 2.00000
22 -21.8628 2.00000
23 -21.7976 2.00000
24 -21.7374 2.00000
25 -21.4987 2.00000
26 -20.2779 2.00000
27 -19.9559 2.00000
28 -19.8925 2.00000
29 -19.8799 2.00000
30 -19.7779 2.00000
31 -19.7378 2.00000
32 -19.7356 2.00000
33 -19.6952 2.00000
34 -19.6510 2.00000
35 -19.3873 2.00000
36 -18.1666 2.00000
37 -18.1083 2.00000
38 -17.9807 2.00000
39 -17.9317 2.00000
40 -17.7577 2.00000
41 -17.2864 2.00000
42 -17.1345 2.00000
43 -17.1191 2.00000
44 -16.9804 2.00000
45 -16.9086 2.00000
46 -16.8498 2.00000
47 -16.7668 2.00000
48 -16.6915 2.00000
49 -16.5951 2.00000
50 -16.4080 2.00000
51 -16.0258 2.00000
52 -15.9594 2.00000
53 -15.8628 2.00000
54 -15.7580 2.00000
55 -15.6265 2.00000
56 -15.3697 2.00000
57 -15.2760 2.00000
58 -15.2589 2.00000
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60 -15.0143 2.00000
61 -14.9959 2.00000
62 -14.7871 2.00000
63 -14.7564 2.00000
64 -14.7270 2.00000
65 -14.4261 2.00000
66 -14.3415 2.00000
67 -14.2896 2.00000
68 -14.2244 2.00000
69 -14.1990 2.00000
70 -14.1795 2.00000
71 -14.0907 2.00000
72 -14.0319 2.00000
73 -13.9928 2.00000
74 -13.9725 2.00000
75 -13.9304 2.00000
76 -13.8723 2.00000
77 -13.7164 2.00000
78 -13.6509 2.00000
79 -13.4949 2.00000
80 -13.3887 2.00000
81 -13.0472 2.00000
82 -12.9257 2.00000
83 -12.8877 2.00000
84 -12.7929 2.00000
85 -12.6654 2.00000
86 -12.5700 2.00000
87 -12.5490 2.00000
88 -12.5094 2.00000
89 -12.4511 2.00000
90 -12.2906 2.00000
91 -12.1758 2.00000
92 -12.0051 2.00000
93 -11.9724 2.00000
94 -11.7474 2.00000
95 -11.7016 2.00000
96 -11.6253 2.00000
97 -11.4681 2.00000
98 -11.4542 2.00000
99 -11.3260 2.00000
100 -11.2124 2.00000
101 -11.1702 2.00000
102 -11.0741 2.00000
103 -11.0460 2.00000
104 -10.9957 2.00000
105 -10.9790 2.00000
106 -10.9001 2.00000
107 -10.8365 2.00000
108 -10.6926 2.00000
109 -10.6545 2.00000
110 -10.5723 2.00000
111 -10.5508 2.00000
112 -10.5344 2.00000
113 -10.4234 2.00000
114 -10.3815 2.00000
115 -10.3405 2.00000
116 -10.2707 2.00000
117 -10.2672 2.00000
118 -10.2066 2.00000
119 -10.1886 2.00000
120 -10.1111 2.00000
121 -10.0580 2.00000
122 -10.0085 2.00000
123 -9.9215 2.00000
124 -9.8028 2.00000
125 -9.7138 2.00000
126 -9.5763 2.00000
127 -9.4756 2.00000
128 -9.4206 2.00000
129 -9.3310 2.00000
130 -9.2206 2.00000
131 -9.1764 2.00000
132 -9.1181 2.00000
133 -9.0988 2.00000
134 -9.0457 2.00000
135 -8.9547 2.00000
136 -8.8641 2.00000
137 -8.8204 2.00000
138 -8.8019 2.00000
139 -8.7910 2.00000
140 -8.7106 2.00000
141 -8.7006 2.00000
142 -8.4678 2.00000
143 -8.4022 2.00000
144 -8.3527 2.00000
145 -8.2874 2.00000
146 -8.1435 2.00000
147 -8.1087 2.00000
148 -8.0829 2.00000
149 -8.0129 2.00000
150 -7.9024 2.00000
151 -7.8655 2.00000
152 -7.8474 2.00000
153 -7.7994 2.00000
154 -7.7834 2.00000
155 -7.7125 2.00000
156 -7.6734 2.00000
157 -7.6291 2.00000
158 -7.5777 2.00000
159 -7.5314 2.00000
160 -7.4257 2.00000
161 -7.3937 2.00000
162 -7.3459 2.00000
163 -7.2984 2.00000
164 -7.2164 2.00000
165 -7.1959 2.00000
166 -7.1591 2.00000
167 -7.1441 2.00000
168 -7.1233 2.00000
169 -7.1177 2.00000
170 -7.0995 2.00000
171 -7.0571 2.00000
172 -7.0330 2.00000
173 -7.0221 2.00000
174 -7.0061 2.00000
175 -6.9648 2.00000
176 -6.9371 2.00000
177 -6.9150 2.00000
178 -6.8914 2.00000
179 -6.8567 2.00000
180 -6.8238 2.00000
181 -6.8161 2.00000
182 -6.7982 2.00000
183 -6.7507 2.00000
184 -6.7419 2.00000
185 -6.6907 2.00000
186 -6.6864 2.00000
187 -6.6633 2.00000
188 -6.6369 2.00000
189 -6.5906 2.00000
190 -6.5707 2.00000
191 -6.5236 2.00000
192 -6.4795 2.00000
193 -6.4604 2.00000
194 -6.4405 2.00000
195 -6.3995 2.00000
196 -6.3837 2.00000
197 -6.3789 2.00000
198 -6.3574 2.00000
199 -6.3371 2.00000
200 -6.2965 2.00000
201 -6.2706 2.00000
202 -6.2263 2.00000
203 -6.1961 2.00000
204 -6.1807 2.00000
205 -6.1465 2.00000
206 -6.1287 2.00000
207 -6.1072 2.00000
208 -6.0995 2.00000
209 -6.0532 2.00000
210 -6.0243 2.00000
211 -6.0050 2.00000
212 -5.9948 2.00000
213 -5.9535 2.00000
214 -5.9445 2.00000
215 -5.9207 2.00000
216 -5.9079 2.00000
217 -5.8916 2.00000
218 -5.8698 2.00000
219 -5.8533 2.00000
220 -5.8312 2.00000
221 -5.7981 2.00000
222 -5.7705 2.00000
223 -5.7548 2.00000
224 -5.7132 2.00000
225 -5.6910 2.00000
226 -5.6816 2.00000
227 -5.6391 2.00000
228 -5.6184 2.00000
229 -5.5789 2.00000
230 -5.5520 2.00000
231 -5.5332 2.00000
232 -5.5182 2.00000
233 -5.5160 2.00000
234 -5.4617 2.00000
235 -5.4490 2.00000
236 -5.4012 2.00000
237 -5.3794 2.00000
238 -5.3576 2.00000
239 -5.3263 2.00000
240 -5.3090 2.00000
241 -5.2861 2.00000
242 -5.2582 2.00000
243 -5.2413 2.00000
244 -5.2038 2.00000
245 -5.1932 2.00000
246 -5.1787 2.00000
247 -5.1208 2.00000
248 -5.1049 2.00000
249 -5.0928 2.00000
250 -5.0807 2.00000
251 -5.0573 2.00000
252 -5.0114 2.00000
253 -4.9791 2.00000
254 -4.9635 2.00000
255 -4.9429 2.00000
256 -4.9214 2.00000
257 -4.8551 2.00000
258 -4.8434 2.00000
259 -4.8161 2.00000
260 -4.7845 2.00000
261 -4.7695 2.00000
262 -4.7415 2.00000
263 -4.6958 2.00000
264 -4.6423 2.00000
265 -4.6298 2.00000
266 -4.5625 2.00000
267 -4.4916 2.00000
268 -4.4003 2.00000
269 -4.3441 2.00000
270 -4.3178 2.00000
271 -4.2990 2.00000
272 -4.1469 2.00000
273 -4.1448 2.00000
274 -4.1125 2.00000
275 -4.0808 2.00000
276 -3.9928 2.00000
277 -3.9919 2.00000
278 -3.8665 2.00000
279 -3.8148 2.00000
280 -3.7096 2.00000
281 -3.6059 2.00000
282 -3.5636 2.00000
283 -3.4544 2.00000
284 -3.4463 2.00000
285 -3.4246 2.00000
286 -3.4110 2.00000
287 -3.2712 2.00000
288 -3.1379 2.00000
289 -3.0609 2.00000
290 -2.9867 2.00000
291 -2.9346 2.00000
292 -2.9099 2.00000
293 -2.8739 2.00000
294 -2.8696 2.00000
295 -2.8489 2.00000
296 -2.8130 2.00000
297 -2.7836 2.00000
298 -2.7551 2.00000
299 -2.7454 2.00000
300 -2.6830 2.00000
301 -2.6412 2.00000
302 -2.6323 2.00000
303 -2.6032 2.00000
304 -2.5651 2.00000
305 -2.5171 2.00000
306 -2.4965 2.00000
307 -2.4759 2.00000
308 -2.3927 2.00000
309 -2.3798 2.00000
310 -2.3769 2.00000
311 -2.3594 2.00000
312 -2.3253 2.00000
313 -2.3035 2.00000
314 -2.2924 2.00000
315 -2.2378 2.00000
316 -2.2220 2.00000
317 -2.1881 2.00000
318 -2.0750 2.00000
319 -1.9915 2.00000
320 -1.9426 2.00000
321 -1.8975 2.00000
322 -1.8670 2.00000
323 -1.8523 2.00000
324 -1.8207 2.00000
325 -1.8099 2.00000
326 -1.7940 2.00000
327 -1.7792 2.00000
328 -1.7487 2.00000
329 -1.6926 2.00000
330 -1.6481 2.00000
331 -1.6422 2.00000
332 -1.5653 2.00000
333 -1.5570 2.00000
334 -1.5106 2.00000
335 -1.5018 2.00000
336 -1.4735 2.00000
337 -1.4578 2.00000
338 -1.4135 2.00000
339 -1.3935 2.00000
340 -1.3221 2.00000
341 -1.2129 2.00000
342 -0.8990 2.00256
343 -0.7280 2.04410
344 -0.6519 2.07083
345 -0.5619 1.97594
346 -0.5399 1.90658
347 0.4844 -0.00000
348 0.5852 -0.00000
349 0.7856 -0.00000
350 0.8445 -0.00000
351 1.0176 -0.00000
352 1.1471 -0.00000
353 1.5995 -0.00000
354 1.6226 -0.00000
355 1.7685 -0.00000
356 1.7923 -0.00000
357 1.8427 -0.00000
358 1.9088 -0.00000
359 1.9209 -0.00000
360 2.1137 -0.00000
361 2.1745 -0.00000
362 2.6787 -0.00000
363 2.9214 -0.00000
364 3.0164 -0.00000
365 3.0274 -0.00000
366 3.0761 -0.00000
367 3.1696 -0.00000
368 3.1882 -0.00000
369 3.2264 -0.00000
370 3.3008 -0.00000
371 3.3143 -0.00000
372 3.3554 -0.00000
373 3.3820 -0.00000
374 3.4768 -0.00000
375 3.5444 -0.00000
376 3.5491 -0.00000
377 3.5871 -0.00000
378 3.6103 -0.00000
379 3.6878 -0.00000
380 3.7749 -0.00000
381 3.8119 -0.00000
382 3.9892 -0.00000
383 4.0694 -0.00000
384 4.1711 -0.00000
385 4.3972 -0.00000
386 4.5637 -0.00000
387 4.6083 -0.00000
388 4.6296 -0.00000
389 4.6576 -0.00000
390 4.6731 -0.00000
391 4.7259 -0.00000
392 4.7600 -0.00000
393 4.8033 -0.00000
394 4.8252 -0.00000
395 4.8662 -0.00000
396 4.9379 0.00000
397 4.9577 0.00000
398 4.9838 0.00000
399 5.0068 0.00000
400 5.0293 0.00000
401 5.0414 0.00000
402 5.0918 0.00000
403 5.1023 0.00000
404 5.1338 0.00000
405 5.2176 0.00000
406 5.2480 0.00000
407 5.3682 0.00000
408 5.4085 0.00000
409 5.4656 0.00000
410 5.5344 0.00000
411 5.6014 0.00000
412 5.6672 0.00000
413 5.7052 0.00000
414 5.8017 0.00000
415 5.8724 0.00000
416 5.9435 0.00000
417 5.9857 0.00000
418 6.0771 0.00000
419 6.1415 0.00000
420 6.1758 0.00000
421 6.2134 0.00000
422 6.2757 0.00000
423 6.3206 0.00000
424 6.3519 0.00000
425 6.3617 0.00000
426 6.4307 0.00000
427 6.5087 0.00000
428 6.5628 0.00000
429 6.5861 0.00000
430 6.6735 0.00000
431 6.6935 0.00000
432 6.7148 0.00000
433 6.7268 0.00000
434 6.7795 0.00000
435 6.7930 0.00000
436 6.8460 0.00000
437 6.8759 0.00000
438 6.9162 0.00000
439 6.9374 0.00000
440 6.9941 0.00000
441 7.0013 0.00000
442 7.0245 0.00000
443 7.0768 0.00000
444 7.1332 0.00000
445 7.1448 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
9.127 -4.358 -0.451 -0.033 -0.312 -0.105 -0.004 -0.069
-4.358 2.233 0.286 0.053 0.239 0.067 0.003 0.045
-0.451 0.286 1.889 -0.199 0.245 0.204 -0.039 0.034
-0.033 0.053 -0.199 1.400 0.210 -0.039 0.119 0.027
-0.312 0.239 0.245 0.210 1.524 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 0.034 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 -3792.68765 178.48622 -2958.73521 -170.09834 2245.25970 1143.97748
Hartree 6037.54556 9718.18547 6530.13062 -299.84668 1144.88727 224.69405
E(xc) -2772.64334 -2774.23445 -2772.10235 1.01558 5.75952 4.92674
Local -10878.63759-18616.55671-12258.59512 497.13887 -3319.58936 -1288.15526
n-local -1259.83093 -1258.72604 -1257.98904 -8.24885 0.16040 -5.23075
augment 137.11348 139.37718 140.80896 -0.36284 2.29409 0.21459
Kinetic 11613.07139 11701.20960 11661.70159 -17.36994 -80.06664 -75.94183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2546960 -16.4443372 -18.9661734 2.2278114 -1.2950139 4.4850234
in kB -13.2097916 -10.7247360 -12.3694375 1.4529432 -0.8445875 2.9250611
external PRESSURE = -12.1013217 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.103E+02 0.402E+01 0.599E+02 -.268E-12 0.352E-12 0.444E-12 -.103E+02 -.405E+01 -.599E+02 -.477E-01 -.134E-01 -.309E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62088 6.00937 11.88121 0.012219 -0.004100 0.017877
0.31005 6.71664 12.48220 0.001725 -0.008140 0.008942
0.39339 7.98940 11.89921 0.000888 -0.000080 -0.001789
12.78371 8.09743 10.86796 -0.004255 0.026665 -0.024410
1.31370 8.93775 12.33126 -0.005911 -0.012149 0.002368
2.12342 8.53017 13.38484 0.004836 -0.000351 0.005050
2.04978 7.25044 0.48322 -0.000859 -0.001899 0.001890
1.14821 6.29140 0.03709 0.002584 0.010064 -0.001129
2.89382 7.23062 1.70541 0.004010 0.003817 0.010557
3.01289 9.36782 0.75379 0.009792 0.010886 0.008527
3.65590 9.13544 3.12412 0.010932 0.011505 -0.007927
4.59514 10.15626 3.25771 0.003970 0.004322 -0.005768
4.68722 10.87472 4.45113 -0.022441 -0.016867 0.013736
3.83321 10.54942 5.50342 -0.006783 -0.010343 -0.012956
2.89800 9.51357 5.37791 0.017808 0.020546 -0.013176
2.80933 8.80776 4.19227 -0.003532 -0.000335 -0.000920
4.48000 12.35454 7.02126 -0.007037 -0.013873 -0.002195
5.86811 12.45528 7.06251 -0.001265 -0.000073 -0.002525
6.44544 0.04563 7.64215 0.008130 -0.003027 0.000214
5.63169 1.05221 8.16396 0.010083 0.008664 0.012805
4.23958 0.95767 8.07994 -0.003508 0.009712 0.005343
3.66880 13.37529 7.50414 0.007475 0.001552 -0.003727
7.17907 2.07933 9.86735 -0.003982 0.001977 -0.004804
7.30030 3.45317 10.42864 -0.003738 -0.000850 -0.002574
6.34784 4.26613 9.80598 0.009557 0.012979 0.010971
5.66339 3.46479 8.77061 -0.002262 -0.008547 -0.005383
6.15052 5.60183 10.14214 -0.007954 -0.001636 -0.016468
7.02326 6.08847 11.10616 0.008858 0.009133 0.012244
7.99589 5.28384 11.70511 -0.010131 -0.004523 -0.008899
8.15942 3.93518 11.41002 0.004655 -0.007898 0.006837
8.85034 6.14304 12.55140 0.007791 0.014513 0.005391
7.22130 7.48551 11.57394 0.005210 0.016356 0.005642
9.27469 8.60171 12.53189 -0.000487 0.007199 -0.007643
10.26697 8.55057 0.04667 -0.003852 -0.001432 -0.000639
11.25407 9.52619 0.08331 -0.002666 0.021021 -0.007360
11.23025 10.57719 12.64017 0.001487 -0.005982 0.000956
10.20528 10.67352 11.69919 0.008213 0.000346 0.005269
9.22951 9.68429 11.63858 0.000550 -0.003546 0.001831
12.57880 12.02471 0.42210 0.005123 0.002369 -0.000764
0.44737 12.15309 0.79867 0.007778 -0.002513 0.003800
0.76589 12.55315 2.10206 0.006135 0.000003 0.002483
13.20580 12.85902 2.99189 0.001453 -0.001450 -0.013436
11.87228 12.83832 2.55987 -0.001978 0.001022 0.009107
11.55297 12.40717 1.28856 0.001757 0.001944 -0.000550
12.55225 12.38141 5.28624 -0.010022 -0.006623 0.002115
12.60548 13.09878 6.56538 -0.002355 -0.002820 -0.001540
0.18846 0.48103 6.49799 -0.000800 -0.003397 -0.001406
0.67355 0.52822 5.07420 0.003459 0.001320 0.006509
0.60661 1.17484 7.63053 -0.003627 -0.004560 -0.004391
13.30746 0.97211 8.77933 -0.002543 0.005132 0.001738
12.14489 0.20669 8.75776 -0.001415 -0.003678 -0.006753
11.78139 12.95884 7.67053 -0.001109 0.001016 -0.002972
11.45334 0.31077 10.05482 -0.023087 -0.009298 0.007551
0.04078 1.49879 10.19224 0.001024 0.002320 0.000461
11.91601 1.48356 12.20986 -0.003194 0.001153 0.002793
10.56540 1.49748 12.60649 0.001061 -0.001218 -0.006914
10.19789 1.94647 0.40332 0.004482 0.003632 0.004148
11.16806 2.41333 1.29188 -0.001955 -0.005132 -0.005505
12.51440 2.37459 0.92050 -0.003254 0.002976 0.004870
12.88952 1.90208 13.13635 -0.003222 -0.002188 -0.003808
9.77230 3.41183 3.05283 0.000122 0.002732 -0.003463
8.82309 4.06032 2.25541 -0.012512 0.004266 -0.002986
7.75955 4.74391 2.85302 -0.005222 0.003645 -0.007294
7.63314 4.78482 4.24028 0.010682 -0.013042 -0.002844
8.57861 4.11911 5.03402 -0.003093 0.001133 0.004398
9.63631 3.43310 4.44939 -0.003907 -0.000320 0.006787
5.39912 5.41192 5.41110 -0.014972 -0.016060 -0.007042
5.12300 6.55466 6.35736 0.005905 0.004199 -0.006680
6.23260 7.40878 6.34598 0.000742 0.005850 0.003844
7.17946 6.91509 5.32250 0.010917 0.022345 0.006445
6.37595 8.49451 7.20739 0.007737 -0.006926 -0.014322
5.30458 8.70681 8.06300 -0.005642 -0.005613 0.000152
4.15136 7.92067 8.02663 -0.010775 -0.010659 -0.002548
4.02879 6.81154 7.18481 -0.005958 0.003628 0.011467
3.14820 8.54975 8.93475 0.028520 -0.002841 -0.015698
5.10483 9.81229 9.02997 0.011321 0.020078 0.013725
3.04369 10.84520 10.00154 0.004536 0.005657 0.004458
1.67969 11.00288 9.73230 -0.010059 -0.000841 -0.002905
1.01401 12.17525 10.08225 -0.003398 0.002267 0.002466
1.72022 13.25504 10.62086 0.001241 -0.018542 -0.002575
3.05027 13.05485 11.00608 0.007464 -0.004586 0.000438
3.70430 11.85525 10.72337 0.004058 -0.004663 -0.003037
1.50361 3.63857 10.02684 0.005180 0.004432 0.005747
0.09825 3.07437 10.19234 0.014879 -0.012285 -0.005625
12.56923 3.60889 9.21120 0.000634 0.006890 -0.003205
12.96294 4.32784 8.13371 -0.002550 0.001291 -0.006589
0.90052 4.54617 7.84686 -0.009802 -0.001444 -0.003661
1.86173 4.18892 8.72832 -0.000139 -0.008926 0.006912
11.07989 5.90502 7.93540 0.014557 -0.014014 -0.003941
10.87231 7.03377 7.02327 0.000474 0.013230 -0.013398
11.51336 6.74965 5.80840 -0.005038 0.004271 0.003201
12.29562 5.50101 5.98932 0.002712 -0.012422 0.002944
11.38791 7.57785 4.69561 0.006306 -0.002031 -0.015570
10.63146 8.72542 4.91321 0.007333 -0.020240 0.010708
10.10991 9.05539 6.16620 0.003909 -0.009218 -0.000949
10.19005 8.21701 7.26656 -0.012437 0.013030 0.003493
9.33163 10.30373 6.04324 0.025291 -0.031102 -0.009890
10.09929 9.71074 3.93620 -0.005102 0.008796 -0.014397
8.61888 11.74163 4.16109 -0.001202 0.021035 0.015805
7.82548 11.63488 3.01499 -0.004155 0.007512 -0.003244
7.04143 12.71188 2.59931 0.002690 -0.010465 -0.005436
7.05410 0.36228 3.34329 -0.017179 0.015518 -0.009558
7.89090 0.48251 4.45821 0.022539 -0.012779 0.015398
8.67359 12.95367 4.86255 0.005233 -0.006490 0.010310
5.60369 1.72661 1.95080 0.000035 0.006293 -0.004586
4.42222 2.46437 2.07002 0.016968 -0.010864 -0.024985
3.76859 2.87792 0.91199 -0.006255 0.003647 0.010015
4.27413 2.55097 13.12086 0.001774 -0.002004 0.000820
5.45153 1.80906 13.02683 -0.003508 -0.001544 -0.006435
6.13624 1.40298 0.70069 -0.026700 0.011547 0.020361
12.07760 6.89726 10.96382 0.001288 0.023542 -0.012487
3.39219 8.55075 1.85450 -0.012558 -0.007307 -0.005780
6.18934 2.16289 8.85311 -0.003634 -0.004224 -0.004456
8.41781 7.48000 12.33504 0.003054 -0.004253 0.006394
13.38539 13.07581 4.39000 0.000925 0.000569 -0.007756
12.27510 1.06419 10.89389 -0.012656 -0.002257 -0.000463
6.71131 5.66323 4.90300 0.004731 -0.001858 -0.008785
3.74814 9.72044 9.46691 -0.014029 -0.006891 -0.000366
12.04364 5.06749 7.33644 -0.001786 -0.000711 0.000169
9.30716 10.61939 4.68148 0.005899 -0.004963 -0.034186
3.80051 11.17924 6.72168 0.005671 0.016652 0.025753
12.20419 4.88427 12.12597 -0.001200 -0.009976 0.002497
12.53424 9.00202 10.08290 0.006617 -0.037886 0.026766
3.08996 6.30748 2.48107 0.000372 -0.003673 -0.003270
3.31880 10.54082 0.60726 -0.005364 -0.012395 -0.006328
12.25614 11.52468 12.63850 0.001758 0.001921 -0.016927
7.75724 1.06468 10.21695 -0.004362 0.003148 0.004208
4.81428 3.83943 7.97336 -0.003185 0.003507 -0.010190
9.76706 5.78592 13.27375 0.011492 -0.002959 0.010960
6.51611 8.45678 11.34418 0.000374 -0.001314 -0.001154
10.91820 2.79462 2.60256 0.006018 -0.003090 0.002464
11.94188 11.34814 5.04636 0.003005 0.002283 0.001428
1.50699 1.25975 4.57182 -0.002135 -0.001803 -0.001715
10.34951 13.37500 10.31144 0.013506 0.009565 -0.004075
2.28084 3.69348 10.98664 -0.005097 -0.005143 -0.011476
1.22453 1.00739 10.82741 -0.004135 0.025609 0.010440
4.69869 4.46428 5.12098 0.008915 0.015275 0.003919
8.17887 7.47146 4.88786 -0.011126 -0.013026 0.000113
2.01040 8.14943 9.14997 -0.025973 -0.010432 0.006827
5.91591 10.65627 9.36406 -0.011056 -0.013280 -0.006405
6.23826 1.44247 3.14714 0.005013 0.003677 0.009320
10.52977 5.69712 9.01535 -0.010057 -0.005292 0.023136
13.03808 4.93520 5.20635 0.000747 -0.001749 -0.002727
8.77589 10.91995 6.94851 -0.022921 0.025175 0.034778
10.24328 9.73219 2.72844 -0.005790 0.003196 0.020401
1.35490 9.94276 11.91724 -0.000588 0.005650 -0.006347
1.05535 5.30694 0.49608 -0.001264 -0.004409 0.007108
5.22995 10.41881 2.41390 -0.001433 -0.002176 0.005196
5.40052 11.69150 4.54136 0.007438 0.006501 0.002581
2.22103 9.30434 6.20637 -0.004544 0.001441 0.005158
2.06418 8.02043 4.08205 -0.005120 -0.000633 -0.000194
6.51385 11.64948 6.72045 -0.003341 0.002408 0.001951
7.52833 0.10203 7.73936 0.004693 0.002508 0.000949
3.61250 1.73715 8.50659 0.006372 0.003533 -0.001954
2.59128 13.23223 7.49032 0.002190 -0.000183 0.001835
5.39718 6.22267 9.65904 0.005086 -0.008609 -0.000795
8.93327 3.32649 11.87840 -0.006700 0.008876 0.004514
10.28335 7.74441 0.77192 -0.000839 -0.002397 0.003302
12.02074 9.48671 0.85560 -0.000655 0.004106 -0.001234
10.16639 11.52051 11.01702 0.005826 -0.000466 -0.006100
8.43407 9.76665 10.89905 0.007282 0.002292 -0.010065
1.24423 11.88757 0.10388 0.000339 0.002815 0.003802
1.80795 12.58237 2.42214 -0.000883 0.001625 0.001236
11.07513 13.13479 3.24111 -0.001271 0.001419 -0.000426
10.51346 12.33956 0.97053 0.005326 0.002559 -0.002895
1.47043 1.83705 7.59877 0.006821 0.001049 0.000094
10.92084 12.28811 7.70390 -0.000346 0.003136 -0.002099
9.79906 1.12339 11.93001 -0.001776 0.002401 -0.004276
9.14899 1.90992 0.69606 -0.003992 0.000137 0.000949
13.27215 2.69256 1.63860 -0.000952 -0.001509 -0.002986
0.47765 1.86052 12.88462 -0.000355 0.000396 -0.002069
8.94888 4.09819 1.17633 -0.001710 0.000463 0.008647
7.04158 5.28043 2.23076 0.000051 0.001372 0.000974
8.49239 4.16343 6.12236 -0.000738 0.001607 -0.007046
10.38699 2.92658 5.05850 -0.007009 0.005368 -0.004134
7.24876 9.14739 7.21502 -0.003314 -0.008467 -0.004160
3.13483 6.19177 7.17005 -0.004746 0.004319 0.000070
1.10159 10.20297 9.27705 -0.004348 -0.009295 -0.002161
13.41522 12.20121 9.92123 0.009186 -0.002521 0.002150
3.58347 0.31872 11.51806 -0.008049 -0.006597 -0.001602
4.74469 11.73493 11.01330 -0.006042 0.000643 -0.000473
13.24715 3.37825 11.20395 0.001109 0.004970 0.006174
11.51296 3.44542 9.42106 0.000008 0.002696 0.002947
1.16882 5.02978 6.90732 0.000914 -0.002897 -0.004912
2.91420 4.39824 8.54175 0.007557 -0.003408 -0.005369
11.81993 7.32808 3.72538 -0.011371 0.006512 0.013291
9.74035 8.46203 8.22962 0.006329 -0.007886 -0.009815
7.79587 10.69598 2.46357 0.000372 -0.014684 -0.006921
6.38671 12.59931 1.73602 0.008849 0.005020 0.009648
7.88384 1.41994 5.01065 -0.000395 0.004748 -0.001919
9.30175 13.04380 5.74707 -0.008316 0.000179 -0.012027
4.04924 2.71739 3.06285 -0.002736 0.009947 0.020420
2.85494 3.46805 1.00032 0.000230 0.003836 0.004183
5.85554 1.52681 12.05463 -0.001610 -0.002200 -0.010491
7.06747 0.84630 0.61279 0.019338 -0.011665 -0.007065
11.29470 6.64135 10.35375 -0.005063 -0.008920 -0.004497
3.74692 2.87739 12.22637 -0.006108 -0.004232 0.005106
-----------------------------------------------------------------------------------
total drift: -0.020501 -0.047474 0.053058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6434806833 eV
energy without entropy= -1428.6924817833 energy(sigma->0) = -1428.65981438
d Force = 0.1641210E-03[ 0.124E-04, 0.316E-03] d Energy = 0.1980213E-03-0.339E-04
d Force =-0.1089594E+01[-0.109E+01,-0.109E+01] d Ewald =-0.1089593E+01-0.273E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2283181E-03 (-0.7269390E-02)
number of electron 692.0000101 magnetization
augmentation part 29.5097034 magnetization
free energy = -0.142864371001E+04 energy without entropy= -0.142869269863E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1234105E-03 (-0.1551301E-03)
number of electron 692.0000101 magnetization
augmentation part 29.5096306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
0.9755
free energy = -0.142864383342E+04 energy without entropy= -0.142869282090E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.7646056E-05 (-0.3843705E-05)
number of electron 692.0000101 magnetization
augmentation part 29.5096306 magnetization
free energy = -0.142864382577E+04 energy without entropy= -0.142869281112E+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 -55.2458 3 -55.2633 4 -57.1727 5 -55.1098
6 -55.3136 7 -55.3298 8 -55.2139 9 -57.2508 10 -57.2724
11 -55.3594 12 -54.4458 13 -54.3252 14 -55.8760 15 -54.3771
16 -54.4955 17 -55.6860 18 -54.2638 19 -54.3657 20 -55.4109
21 -54.4194 22 -54.2575 23 -57.4345 24 -55.5415 25 -55.5360
26 -57.4703 27 -55.4388 28 -55.5443 29 -55.5134 30 -55.3621
31 -57.4104 32 -57.4554 33 -55.3301 34 -54.1366 35 -54.0859
36 -55.4471 37 -53.8962 38 -54.1554 39 -55.5885 40 -54.1540
41 -54.3228 42 -55.2711 43 -54.2840 44 -54.1439 45 -57.3200
46 -55.3487 47 -55.4289 48 -57.3139 49 -55.2971 50 -55.4977
51 -55.2719 52 -55.2188 53 -56.9571 54 -57.5089 55 -55.3869
56 -54.2175 57 -54.3061 58 -55.7162 59 -54.1906 60 -54.2883
61 -55.9934 62 -54.4014 63 -54.5740 64 -55.4185 65 -54.6773
66 -54.5198 67 -57.2329 68 -55.4046 69 -55.4007 70 -57.2891
71 -55.2411 72 -55.3432 73 -55.3950 74 -55.3257 75 -57.3333
76 -57.1781 77 -55.3225 78 -54.1864 79 -54.2385 80 -55.7630
81 -54.1492 82 -54.1995 83 -56.4654 84 -55.0534 85 -55.0470
86 -56.0610 87 -55.1945 88 -54.6340 89 -57.8833 90 -55.6129
91 -55.6171 92 -57.7292 93 -55.4254 94 -55.4531 95 -55.4353
96 -55.4145 97 -57.3600 98 -57.3057 99 -55.4581 100 -54.5561
101 -54.4437 102 -55.8796 103 -54.3290 104 -54.5349 105 -55.4739
106 -53.8023 107 -53.8643 108 -53.6625 109 -53.9896 110 -54.0591
111 -70.2765 112 -70.6277 113 -70.9153 114 -70.8827 115 -70.7009
116 -70.5772 117 -70.6086 118 -70.7030 119 -71.1983 120 -70.8074
121 -77.2669 122 -75.8452 123 -75.8166 124 -75.9516 125 -76.0087
126 -76.8759 127 -76.1075 128 -76.1921 129 -76.1495 130 -76.1597
131 -77.3097 132 -76.0974 133 -75.9492 134 -75.5380 135 -75.7640
136 -77.1936 137 -75.8615 138 -76.0208 139 -76.0177 140 -75.8848
141 -77.1448 142 -76.7034 143 -76.4528 144 -76.0750 145 -75.9959
146 -37.9673 147 -38.1230 148 -37.6299 149 -37.6399 150 -37.7623
151 -37.7747 152 -37.4779 153 -37.5202 154 -37.7549 155 -37.6589
156 -38.4103 157 -38.2219 158 -37.2943 159 -37.4202 160 -36.9729
161 -37.2937 162 -37.3432 163 -37.4335 164 -37.5862 165 -37.4527
166 -38.3002 167 -38.1363 168 -37.2499 169 -37.7273 170 -37.4165
171 -37.4454 172 -37.6346 173 -37.7320 174 -38.0352 175 -37.8679
176 -38.1768 177 -38.2722 178 -37.2819 179 -37.6914 180 -37.3812
181 -37.2099 182 -37.8917 183 -38.1220 184 -38.1962 185 -37.7507
186 -38.3342 187 -38.3679 188 -37.7170 189 -37.7573 190 -37.6131
191 -37.8233 192 -36.9017 193 -37.0567 194 -37.3433 195 -37.5900
196 -39.8535 197 -36.8180
E-fermi : -0.4037 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9944 2.00000
2 -22.6709 2.00000
3 -22.6660 2.00000
4 -22.6293 2.00000
5 -22.6207 2.00000
6 -22.5802 2.00000
7 -22.5670 2.00000
8 -22.5410 2.00000
9 -22.4710 2.00000
10 -22.4484 2.00000
11 -22.4037 2.00000
12 -22.3990 2.00000
13 -22.3535 2.00000
14 -22.3004 2.00000
15 -22.2253 2.00000
16 -22.1063 2.00000
17 -22.0900 2.00000
18 -21.9860 2.00000
19 -21.9356 2.00000
20 -21.8994 2.00000
21 -21.8836 2.00000
22 -21.8646 2.00000
23 -21.7991 2.00000
24 -21.7390 2.00000
25 -21.4976 2.00000
26 -20.2783 2.00000
27 -19.9564 2.00000
28 -19.8933 2.00000
29 -19.8802 2.00000
30 -19.7775 2.00000
31 -19.7372 2.00000
32 -19.7357 2.00000
33 -19.6955 2.00000
34 -19.6516 2.00000
35 -19.3869 2.00000
36 -18.1663 2.00000
37 -18.1075 2.00000
38 -17.9804 2.00000
39 -17.9314 2.00000
40 -17.7577 2.00000
41 -17.2866 2.00000
42 -17.1352 2.00000
43 -17.1197 2.00000
44 -16.9807 2.00000
45 -16.9091 2.00000
46 -16.8503 2.00000
47 -16.7674 2.00000
48 -16.6919 2.00000
49 -16.5954 2.00000
50 -16.4084 2.00000
51 -16.0257 2.00000
52 -15.9595 2.00000
53 -15.8629 2.00000
54 -15.7580 2.00000
55 -15.6265 2.00000
56 -15.3694 2.00000
57 -15.2760 2.00000
58 -15.2576 2.00000
59 -15.0673 2.00000
60 -15.0143 2.00000
61 -14.9957 2.00000
62 -14.7872 2.00000
63 -14.7566 2.00000
64 -14.7273 2.00000
65 -14.4262 2.00000
66 -14.3419 2.00000
67 -14.2903 2.00000
68 -14.2247 2.00000
69 -14.1994 2.00000
70 -14.1797 2.00000
71 -14.0911 2.00000
72 -14.0319 2.00000
73 -13.9928 2.00000
74 -13.9732 2.00000
75 -13.9310 2.00000
76 -13.8728 2.00000
77 -13.7165 2.00000
78 -13.6508 2.00000
79 -13.4950 2.00000
80 -13.3889 2.00000
81 -13.0470 2.00000
82 -12.9256 2.00000
83 -12.8878 2.00000
84 -12.7914 2.00000
85 -12.6654 2.00000
86 -12.5699 2.00000
87 -12.5478 2.00000
88 -12.5094 2.00000
89 -12.4510 2.00000
90 -12.2906 2.00000
91 -12.1759 2.00000
92 -12.0052 2.00000
93 -11.9723 2.00000
94 -11.7475 2.00000
95 -11.7011 2.00000
96 -11.6253 2.00000
97 -11.4681 2.00000
98 -11.4542 2.00000
99 -11.3265 2.00000
100 -11.2129 2.00000
101 -11.1702 2.00000
102 -11.0743 2.00000
103 -11.0462 2.00000
104 -10.9956 2.00000
105 -10.9792 2.00000
106 -10.9003 2.00000
107 -10.8366 2.00000
108 -10.6928 2.00000
109 -10.6549 2.00000
110 -10.5725 2.00000
111 -10.5509 2.00000
112 -10.5346 2.00000
113 -10.4236 2.00000
114 -10.3814 2.00000
115 -10.3407 2.00000
116 -10.2709 2.00000
117 -10.2671 2.00000
118 -10.2068 2.00000
119 -10.1885 2.00000
120 -10.1106 2.00000
121 -10.0582 2.00000
122 -10.0082 2.00000
123 -9.9215 2.00000
124 -9.8027 2.00000
125 -9.7136 2.00000
126 -9.5762 2.00000
127 -9.4756 2.00000
128 -9.4204 2.00000
129 -9.3310 2.00000
130 -9.2207 2.00000
131 -9.1767 2.00000
132 -9.1184 2.00000
133 -9.0994 2.00000
134 -9.0457 2.00000
135 -8.9546 2.00000
136 -8.8642 2.00000
137 -8.8204 2.00000
138 -8.8020 2.00000
139 -8.7912 2.00000
140 -8.7108 2.00000
141 -8.7005 2.00000
142 -8.4683 2.00000
143 -8.4027 2.00000
144 -8.3527 2.00000
145 -8.2872 2.00000
146 -8.1434 2.00000
147 -8.1086 2.00000
148 -8.0821 2.00000
149 -8.0127 2.00000
150 -7.9021 2.00000
151 -7.8655 2.00000
152 -7.8476 2.00000
153 -7.7995 2.00000
154 -7.7836 2.00000
155 -7.7123 2.00000
156 -7.6734 2.00000
157 -7.6292 2.00000
158 -7.5777 2.00000
159 -7.5313 2.00000
160 -7.4258 2.00000
161 -7.3936 2.00000
162 -7.3459 2.00000
163 -7.2984 2.00000
164 -7.2164 2.00000
165 -7.1960 2.00000
166 -7.1591 2.00000
167 -7.1441 2.00000
168 -7.1232 2.00000
169 -7.1182 2.00000
170 -7.1002 2.00000
171 -7.0569 2.00000
172 -7.0330 2.00000
173 -7.0222 2.00000
174 -7.0060 2.00000
175 -6.9649 2.00000
176 -6.9370 2.00000
177 -6.9149 2.00000
178 -6.8912 2.00000
179 -6.8567 2.00000
180 -6.8238 2.00000
181 -6.8161 2.00000
182 -6.7983 2.00000
183 -6.7505 2.00000
184 -6.7417 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 -3792.84729 178.67183 -2957.96666 -169.67706 2245.10005 1144.30278
Hartree 6037.60210 9718.43926 6530.59317 -299.66385 1144.91101 224.77318
E(xc) -2772.65354 -2774.24377 -2772.10897 1.01652 5.75875 4.92798
Local -10878.52589-18616.98164-12259.80961 496.56939 -3319.49913 -1288.51080
n-local -1259.84824 -1258.74479 -1258.00884 -8.25612 0.16500 -5.23201
augment 137.11199 139.37740 140.80997 -0.36360 2.29574 0.21264
Kinetic 11613.16801 11701.27545 11661.72882 -17.37984 -80.05065 -75.96809
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1784697 -16.3918649 -18.9477425 2.2454588 -1.3192332 4.5056834
in kB -13.1600780 -10.6905144 -12.3574172 1.4644526 -0.8603830 2.9385353
external PRESSURE = -12.0693365 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.554E+02 0.321E+02 0.177E+02 -.602E+02 -.355E+02 -.178E+02 0.485E+01 0.339E+01 0.868E-01 0.534E-04 -.173E-03 0.128E-04
0.416E+02 0.311E+02 0.383E+02 -.449E+02 -.356E+02 -.407E+02 0.324E+01 0.444E+01 0.242E+01 0.662E-04 -.112E-03 -.111E-03
0.479E+02 0.297E+02 0.110E+02 -.537E+02 -.298E+02 -.118E+02 0.588E+01 0.183E-01 0.836E+00 -.332E-03 0.313E-04 -.461E-04
-.458E+02 -.332E+02 -.480E+02 0.486E+02 0.374E+02 0.507E+02 -.283E+01 -.426E+01 -.277E+01 0.246E-03 -.273E-03 -.106E-03
-.680E+02 -.655E+01 -.527E+02 0.738E+02 0.588E+01 0.543E+02 -.576E+01 0.674E+00 -.153E+01 0.223E-03 0.371E-03 0.266E-03
0.553E+01 -.264E+02 -.580E+02 -.718E+01 0.281E+02 0.632E+02 0.166E+01 -.168E+01 -.518E+01 -.155E-03 -.748E-04 -.267E-03
0.731E+02 0.114E+02 -.426E+00 -.788E+02 -.122E+02 0.159E+01 0.572E+01 0.786E+00 -.116E+01 0.156E-03 -.624E-04 -.450E-03
-.338E+02 -.271E+02 0.652E+02 0.353E+02 0.296E+02 -.704E+02 -.150E+01 -.252E+01 0.514E+01 -.250E-03 0.489E-03 0.162E-03
-.410E+02 -.186E+02 0.148E+02 0.468E+02 0.196E+02 -.158E+02 -.576E+01 -.107E+01 0.103E+01 0.541E-04 0.445E-03 0.561E-03
-.405E+02 0.217E+02 0.637E+02 0.428E+02 -.230E+02 -.689E+02 -.231E+01 0.135E+01 0.525E+01 -.515E-04 0.281E-03 -.452E-04
0.241E+02 -.179E+02 -.567E+02 -.265E+02 0.193E+02 0.619E+02 0.240E+01 -.138E+01 -.522E+01 -.372E-04 0.199E-03 -.430E-04
0.230E+02 0.501E+02 0.553E+02 -.231E+02 -.551E+02 -.583E+02 0.972E-01 0.505E+01 0.299E+01 -.141E-03 0.426E-04 -.410E-03
0.381E+02 0.214E+02 0.617E+02 -.417E+02 -.221E+02 -.663E+02 0.352E+01 0.615E+00 0.464E+01 -.278E-03 -.582E-03 -.211E-03
-.728E+00 -.467E+02 -.371E+02 0.658E+00 0.518E+02 0.401E+02 0.698E-01 -.507E+01 -.294E+01 -.532E-03 0.390E-03 -.653E-04
-.273E+02 -.338E+02 -.467E+02 0.306E+02 0.343E+02 0.515E+02 -.332E+01 -.469E+00 -.478E+01 0.744E-04 0.341E-03 0.340E-05
0.377E+02 -.163E+02 -.445E+02 -.397E+02 0.177E+02 0.499E+02 0.201E+01 -.139E+01 -.537E+01 -.890E-03 -.451E-03 -.223E-03
0.443E+02 -.302E+02 -.178E+02 -.491E+02 0.334E+02 0.183E+02 0.480E+01 -.313E+01 -.491E+00 -.322E-03 -.774E-04 -.657E-03
-.135E+02 0.260E+02 0.250E+02 0.157E+02 -.276E+02 -.301E+02 -.214E+01 0.154E+01 0.510E+01 0.448E-03 0.318E-03 0.106E-03
-.394E+02 0.365E+02 0.212E+02 0.443E+02 -.394E+02 -.217E+02 -.493E+01 0.296E+01 0.530E+00 -.537E-04 -.957E-05 0.107E-03
0.553E+02 0.327E+01 0.312E+02 -.609E+02 -.514E+01 -.355E+02 0.558E+01 0.187E+01 0.431E+01 0.507E-04 0.946E-03 -.336E-04
0.104E+02 -.187E+02 0.168E+02 -.134E+02 0.205E+02 -.216E+02 0.295E+01 -.183E+01 0.483E+01 0.531E-03 0.375E-03 -.170E-03
-----------------------------------------------------------------------------------------------
0.102E+02 0.401E+01 0.598E+02 0.938E-12 0.831E-12 0.295E-12 -.103E+02 -.405E+01 -.598E+02 0.222E-01 0.773E-02 0.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62115 6.00908 11.88161 0.006412 -0.004170 0.013414
0.31012 6.71651 12.48262 0.001360 -0.008365 0.007488
0.39347 7.98918 11.89936 0.003823 -0.002908 0.000860
12.78393 8.09705 10.86794 -0.000382 0.016401 -0.011261
1.31377 8.93750 12.33138 -0.004650 -0.006478 -0.000465
2.12356 8.53005 13.38495 0.003057 0.001805 0.003739
2.04977 7.25046 0.48348 0.003361 -0.001717 0.006265
1.14826 6.29136 0.03752 0.001297 0.008823 0.000309
2.89383 7.23089 1.70580 0.000717 0.001186 0.007221
3.01297 9.36796 0.75380 0.007454 0.003770 0.008672
3.65586 9.13582 3.12431 0.008156 0.008613 -0.011965
4.59521 10.15653 3.25788 0.001329 0.002670 -0.005117
4.68706 10.87482 4.45144 -0.009783 -0.006736 0.007685
3.83318 10.54966 5.50358 -0.006934 -0.005347 -0.004504
2.89796 9.51417 5.37790 0.006336 0.010948 -0.008747
2.80908 8.80817 4.19237 -0.000043 0.002647 -0.004812
4.48025 12.35463 7.02136 -0.003759 -0.010684 -0.000607
5.86835 12.45547 7.06268 -0.003327 0.002527 0.000457
6.44570 0.04572 7.64244 0.005920 -0.003095 -0.001741
5.63176 1.05233 8.16400 0.012334 0.003369 0.012293
4.23969 0.95778 8.08003 -0.000146 0.011013 0.003984
3.66915 13.37535 7.50415 0.004967 0.007076 -0.000519
7.17891 2.07932 9.86757 -0.002561 0.005133 -0.000798
7.30033 3.45328 10.42893 -0.004773 -0.003409 -0.003609
6.34803 4.26629 9.80604 0.009927 0.010805 0.008684
5.66377 3.46472 8.77054 -0.002923 -0.004115 -0.003985
6.15077 5.60211 10.14190 -0.002346 -0.001734 -0.012365
7.02354 6.08879 11.10611 0.005181 0.009641 0.007616
7.99599 5.28407 11.70519 -0.008897 -0.005537 -0.006622
8.15941 3.93521 11.41049 -0.000819 -0.002697 0.002649
8.85040 6.14346 12.55151 0.011734 0.006546 0.006719
7.22159 7.48586 11.57392 0.004812 0.012874 0.000884
9.27514 8.60183 12.53164 -0.003256 0.008500 -0.005578
10.26710 8.55100 0.04674 -0.003172 -0.002531 -0.003291
11.25422 9.52659 0.08309 -0.005890 0.015326 -0.001936
11.23046 10.57726 12.63983 0.007610 -0.000838 0.000372
10.20581 10.67332 11.69859 0.008049 0.000585 0.004033
9.22992 9.68423 11.63821 0.004266 -0.003149 -0.001978
12.57898 12.02479 0.42194 0.007660 0.002372 -0.000290
0.44754 12.15304 0.79871 0.009743 -0.002648 0.005393
0.76598 12.55296 2.10220 0.005328 0.000243 -0.002485
13.20576 12.85899 2.99173 0.002275 -0.002566 -0.007961
11.87228 12.83824 2.55977 -0.001446 0.001704 0.005835
11.55321 12.40730 1.28832 -0.002671 0.002061 0.002000
12.55220 12.38126 5.28623 -0.009240 -0.000979 0.000401
12.60530 13.09884 6.56530 -0.003860 -0.005195 -0.002394
0.18839 0.48099 6.49784 -0.003643 -0.006321 0.001068
0.67345 0.52804 5.07414 0.004424 0.001130 0.005187
0.60657 1.17461 7.63045 0.002696 0.002414 -0.004352
13.30734 0.97217 8.77923 -0.003726 0.002594 0.000996
12.14480 0.20675 8.75766 -0.005434 -0.005625 -0.009278
11.78113 12.95882 7.67042 0.003910 0.006443 -0.001909
11.45311 0.31085 10.05465 -0.014169 -0.003385 0.005195
0.04062 1.49876 10.19218 0.002714 0.001776 0.002632
11.91559 1.48359 12.20977 -0.000076 0.002755 -0.001529
10.56499 1.49773 12.60630 0.001689 -0.002046 -0.005307
10.19772 1.94665 0.40324 -0.001202 0.002285 -0.000307
11.16786 2.41334 1.29179 -0.001774 -0.003649 -0.007037
12.51413 2.37459 0.92031 -0.001009 0.002269 0.003769
12.88918 1.90213 13.13608 -0.002008 -0.001720 0.001389
9.77210 3.41199 3.05262 -0.001984 0.002556 -0.001435
8.82274 4.06049 2.25536 -0.008851 0.000709 -0.004127
7.75926 4.74398 2.85292 -0.002073 0.002855 -0.007954
7.63323 4.78489 4.24011 0.002859 -0.012177 -0.001074
8.57841 4.11910 5.03390 0.001275 0.000610 0.001830
9.63612 3.43322 4.44916 -0.003890 -0.000966 0.007210
5.39896 5.41195 5.41081 -0.010865 -0.011583 -0.003476
5.12271 6.55460 6.35720 0.005456 0.006737 -0.004386
6.23232 7.40872 6.34599 0.002469 0.002763 -0.000443
7.17926 6.91489 5.32250 0.004685 0.020819 0.009889
6.37577 8.49454 7.20725 0.001198 -0.009284 -0.011307
5.30430 8.70675 8.06284 -0.005927 -0.001443 0.001311
4.15099 7.92074 8.02650 -0.008270 -0.014823 -0.006634
4.02844 6.81144 7.18475 -0.005073 0.005482 0.008993
3.14799 8.54981 8.93459 0.018055 -0.007118 -0.013028
5.10446 9.81238 9.02988 0.008405 0.009100 0.006288
3.04328 10.84515 10.00137 0.003993 0.005244 0.005076
1.67919 11.00284 9.73223 -0.003434 -0.004582 -0.003292
1.01374 12.17524 10.08222 0.001075 -0.003173 0.001747
1.72017 13.25471 10.62081 -0.005671 -0.007192 -0.001622
3.05016 13.05460 11.00602 0.004416 -0.004664 -0.000831
3.70411 11.85507 10.72317 0.001724 -0.006123 -0.003159
1.50388 3.63824 10.02642 0.007869 0.003155 0.009676
0.09845 3.07425 10.19234 0.013773 -0.008485 -0.008662
12.56938 3.60898 9.21125 -0.001444 0.005343 -0.001207
12.96303 4.32777 8.13359 -0.005763 -0.002338 -0.002860
0.90045 4.54590 7.84657 -0.004093 -0.001378 -0.003706
1.86182 4.18863 8.72792 0.001715 -0.009975 0.003789
11.07992 5.90475 7.93551 0.010168 -0.010204 -0.001464
10.87229 7.03370 7.02332 0.001962 0.006831 -0.010756
11.51333 6.74940 5.80841 -0.007139 0.008039 0.002335
12.29546 5.50064 5.98927 0.003738 -0.010296 0.001644
11.38796 7.57774 4.69561 0.003686 -0.004565 -0.009983
10.63145 8.72526 4.91329 0.006598 -0.020145 0.012020
10.10989 9.05524 6.16633 0.003799 -0.008430 -0.001904
10.19002 8.21694 7.26674 -0.007828 0.009678 -0.003816
9.33167 10.30356 6.04335 0.018236 -0.024097 -0.003222
10.09916 9.71058 3.93634 -0.004274 0.008301 -0.008800
8.61890 11.74153 4.16134 -0.001428 0.018759 0.010867
7.82559 11.63492 3.01515 -0.003411 0.001544 -0.002424
7.04161 12.71185 2.59948 0.005833 -0.003084 0.000542
7.05447 0.36238 3.34344 -0.014759 0.012128 -0.007574
7.89132 0.48241 4.45851 0.017464 -0.010011 0.008749
8.67386 12.95344 4.86275 0.002711 -0.003845 0.010295
5.60397 1.72664 1.95087 -0.002338 0.008045 -0.002990
4.42264 2.46453 2.07020 0.012596 -0.008521 -0.016154
3.76860 2.87795 0.91239 -0.003616 0.003526 0.004800
4.27385 2.55081 13.12109 -0.000135 -0.003345 0.004284
5.45119 1.80881 13.02689 -0.007562 0.000343 -0.004983
6.13603 1.40293 0.70077 -0.015909 0.004915 0.013879
12.07783 6.89701 10.96400 0.002019 0.013233 -0.008020
3.39219 8.55095 1.85459 -0.009500 -0.003759 0.000574
6.18941 2.16274 8.85309 0.000647 0.005854 0.002028
8.41806 7.48032 12.33505 0.001939 -0.003963 0.006556
13.38533 13.07570 4.38985 -0.000630 -0.000568 -0.002471
12.27480 1.06435 10.89380 -0.014206 -0.003664 -0.002673
6.71123 5.66307 4.90270 0.000797 0.004981 -0.003123
3.74772 9.72039 9.46679 -0.012449 -0.004291 -0.000193
12.04359 5.06722 7.33639 -0.004008 -0.000058 0.001989
9.30707 10.61918 4.68149 0.004578 -0.004865 -0.023062
3.80071 11.17951 6.72207 0.004344 0.008697 0.018378
12.20444 4.88390 12.12627 0.002149 -0.003313 0.002051
12.53451 9.00148 10.08309 0.003322 -0.022350 0.011386
3.08984 6.30783 2.48161 0.000127 -0.001895 -0.001883
3.31879 10.54089 0.60715 -0.003725 -0.007962 -0.006549
12.25642 11.52484 12.63837 -0.000724 -0.000146 -0.018444
7.75691 1.06476 10.21762 -0.004598 -0.000204 0.005507
4.81485 3.83951 7.97315 -0.003166 0.004189 -0.012789
9.76716 5.78613 13.27385 0.008132 0.000716 0.008968
6.51647 8.45706 11.34370 0.002028 0.000803 -0.000671
10.91794 2.79470 2.60233 0.005882 -0.001939 0.005145
11.94177 11.34809 5.04640 0.001691 -0.000762 0.001008
1.50696 1.25951 4.57182 0.000267 -0.000334 -0.002950
10.34930 13.37530 10.31101 0.003275 0.005827 -0.001442
2.28147 3.69289 10.98602 -0.005280 -0.006620 -0.013422
1.22423 1.00727 10.82752 0.000178 0.017905 0.010160
4.69854 4.46445 5.12088 0.001651 0.006749 -0.000139
8.17861 7.47135 4.88816 -0.002363 -0.008680 -0.002588
2.01014 8.14930 9.14995 -0.017373 -0.007199 0.004366
5.91559 10.65617 9.36377 -0.005229 -0.003185 -0.002390
6.23884 1.44271 3.14709 0.006989 0.002854 0.011935
10.52981 5.69691 9.01561 -0.004913 -0.004647 0.014255
13.03793 4.93485 5.20628 -0.001438 -0.002079 -0.001574
8.77590 10.91988 6.94882 -0.015646 0.017207 0.023042
10.24313 9.73218 2.72871 -0.003988 0.002043 0.007957
1.35510 9.94260 11.91721 -0.001004 0.001276 -0.004726
1.05538 5.30696 0.49677 -0.001283 -0.003031 0.006327
5.23006 10.41898 2.41401 -0.001657 -0.001649 0.006885
5.40061 11.69162 4.54167 0.003655 0.002538 0.002815
2.22082 9.30474 6.20628 -0.002706 0.003149 0.004057
2.06386 8.02088 4.08188 -0.004522 0.000797 0.001630
6.51388 11.64968 6.72080 0.001087 -0.001941 -0.000037
7.52861 0.10229 7.73953 0.003575 0.002056 0.001636
3.61292 1.73762 8.50655 0.005033 0.001133 -0.002459
2.59175 13.23243 7.49047 -0.002303 -0.001771 0.001094
5.39753 6.22288 9.65865 0.004490 -0.007654 -0.001375
8.93306 3.32655 11.87901 -0.004631 0.007167 0.006107
10.28318 7.74490 0.77206 0.000147 -0.001664 0.003969
12.02049 9.48725 0.85564 0.002547 0.004694 0.000785
10.16710 11.52023 11.01646 0.005279 0.001160 -0.008786
8.43482 9.76643 10.89832 0.006234 0.001845 -0.009676
1.24447 11.88757 0.10403 0.000793 0.002317 0.003276
1.80799 12.58224 2.42242 -0.000731 0.001217 0.001339
11.07513 13.13483 3.24091 -0.001717 0.001057 -0.000066
10.51373 12.33972 0.97021 0.004876 0.002681 -0.003083
1.47054 1.83692 7.59872 0.002430 -0.002921 0.000236
10.92050 12.28826 7.70376 -0.001118 0.002022 -0.001873
9.79871 1.12359 11.92978 -0.002433 0.003057 -0.003503
9.14882 1.91007 0.69595 -0.004070 0.000515 0.001579
13.27188 2.69240 1.63845 -0.000107 -0.001040 -0.002681
0.47736 1.86039 12.88442 -0.001789 0.000529 -0.002304
8.94863 4.09821 1.17638 -0.002417 0.001129 0.005375
7.04138 5.28047 2.23068 -0.001904 0.002322 0.000643
8.49226 4.16353 6.12219 -0.001224 0.001252 -0.005293
10.38675 2.92669 5.05822 -0.005523 0.004342 -0.003174
7.24849 9.14741 7.21498 -0.001225 -0.007384 -0.004520
3.13442 6.19173 7.16988 -0.004049 0.004765 0.000467
1.10135 10.20269 9.27702 -0.005639 -0.007754 -0.001643
13.41519 12.20112 9.92124 0.000942 -0.000669 0.001539
3.58305 0.31856 11.51792 -0.005057 -0.004691 0.000397
4.74442 11.73463 11.01312 -0.003891 0.000073 -0.000261
13.24764 3.37832 11.20398 0.001016 0.004375 0.006108
11.51300 3.44559 9.42131 0.003926 0.003316 0.001941
1.16867 5.02942 6.90699 0.001319 -0.002785 -0.005643
2.91439 4.39772 8.54109 0.004311 -0.003987 -0.004706
11.81984 7.32800 3.72539 -0.010153 0.005923 0.010965
9.74049 8.46186 8.22966 0.003390 -0.006283 -0.003839
7.79599 10.69582 2.46386 0.000121 -0.011338 -0.005740
6.38711 12.59954 1.73626 0.004878 0.003670 0.004428
7.88436 1.41993 5.01083 0.000037 0.003498 -0.001736
9.30190 13.04344 5.74724 -0.006132 0.000399 -0.009279
4.04984 2.71789 3.06322 -0.000119 0.008187 0.015207
2.85509 3.46830 1.00084 0.000514 0.003103 0.004789
5.85496 1.52650 12.05461 -0.001219 -0.002925 -0.009926
7.06742 0.84614 0.61252 0.013375 -0.008332 -0.005443
11.29505 6.64080 10.35391 -0.005205 -0.008322 -0.004721
3.74632 2.87702 12.22671 -0.005566 -0.004283 0.005561
-----------------------------------------------------------------------------------
total drift: -0.023352 -0.036794 0.035013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6438257707 eV
energy without entropy= -1428.6928111218 energy(sigma->0) = -1428.66015422
d Force = 0.3307521E-03[ 0.282E-03, 0.379E-03] d Energy = 0.3450875E-03-0.143E-04
d Force =-0.7945295E+00[-0.794E+00,-0.795E+00] d Ewald =-0.7945293E+00-0.212E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000345 1 .order -0.000331 -0.000379 -0.000282
(g-gl).g = 0.231E-02 g.g = 0.218E-02 gl.gl = 0.180E-02
g(Force) = 0.218E-02 g(Stress)= 0.000E+00 ortho = 0.418E-04
gamma = 1.28593
trial = 0.16938
opt step = 0.66432 (harmonic = 0.66432) maximal distance =0.00295935
next E = -1428.644224 (d E = -0.00074)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6355663E-03 (-0.6167650E-01)
number of electron 692.0000100 magnetization
augmentation part 29.5109058 magnetization
free energy = -0.142864319785E+04 energy without entropy= -0.142869198872E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1007168E-02 (-0.1285540E-02)
number of electron 692.0000100 magnetization
augmentation part 29.5107611 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
0.9937
free energy = -0.142864420502E+04 energy without entropy= -0.142869304013E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.6444999E-04 (-0.3505535E-04)
number of electron 692.0000100 magnetization
augmentation part 29.5107735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
0.9927 2.0209
free energy = -0.142864414057E+04 energy without entropy= -0.142869292226E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1375091E-05 (-0.1617312E-04)
number of electron 692.0000100 magnetization
augmentation part 29.5108003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
2.3060 0.9449 0.9449
free energy = -0.142864414194E+04 energy without entropy= -0.142869285982E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) : 0.2818124E-06 (-0.2824039E-05)
number of electron 692.0000100 magnetization
augmentation part 29.5108003 magnetization
free energy = -0.142864414166E+04 energy without entropy= -0.142869284559E+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 -55.3132 7 -55.3293 8 -55.2135 9 -57.2516 10 -57.2742
11 -55.3627 12 -54.4491 13 -54.3284 14 -55.8778 15 -54.3804
16 -54.4989 17 -55.6852 18 -54.2623 19 -54.3650 20 -55.4098
21 -54.4186 22 -54.2559 23 -57.4344 24 -55.5411 25 -55.5354
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31 -57.4097 32 -57.4560 33 -55.3297 34 -54.1367 35 -54.0847
36 -55.4462 37 -53.8960 38 -54.1556 39 -55.5873 40 -54.1526
41 -54.3216 42 -55.2695 43 -54.2832 44 -54.1427 45 -57.3192
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131 -77.3106 132 -76.0983 133 -75.9474 134 -75.5393 135 -75.7620
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166 -38.2948 167 -38.1375 168 -37.2491 169 -37.7257 170 -37.4167
171 -37.4444 172 -37.6355 173 -37.7344 174 -38.0381 175 -37.8690
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181 -37.2139 182 -37.8916 183 -38.1184 184 -38.1961 185 -37.7479
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191 -37.8248 192 -36.8956 193 -37.0563 194 -37.3432 195 -37.5837
196 -39.8518 197 -36.8163
E-fermi : -0.4032 XC(G=0): -7.3467 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 -18.575
total augmentation occupancy for first ion, spin component: 1
9.119 -4.353 -0.451 -0.032 -0.310 -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 -3793.31374 179.20947 -2955.71918 -168.44418 2244.63497 1145.24774
Hartree 6037.63536 9719.20358 6532.05922 -299.12899 1145.01486 224.99051
E(xc) -2772.68575 -2774.27340 -2772.13197 1.01935 5.75650 4.93096
Local -10878.06538-18618.25364-12263.47223 494.92315 -3319.27997 -1289.52405
n-local -1259.88325 -1258.78934 -1258.04665 -8.26894 0.17985 -5.24704
augment 137.10885 139.38189 140.81308 -0.36548 2.30129 0.20662
Kinetic 11613.40782 11701.46098 11661.76582 -17.41564 -79.99253 -76.04798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9817095 -16.2460774 -18.9175129 2.3192616 -1.3850215 4.5567765
in kB -13.0317541 -10.5954341 -12.3377019 1.5125856 -0.9032891 2.9718574
external PRESSURE = -11.9882967 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.508E+02 -.118E+02 -.777E+02 0.543E+02 0.129E+02 0.800E+02 -.352E+01 -.116E+01 -.227E+01 0.963E-03 0.344E-03 0.129E-02
-.576E+02 0.719E+02 -.962E+02 0.581E+02 -.726E+02 0.967E+02 -.507E+00 0.636E+00 -.586E+00 -.263E-03 0.297E-03 0.164E-02
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-----------------------------------------------------------------------------------------------
0.103E+02 0.402E+01 0.597E+02 -.151E-11 -.774E-12 -.146E-11 -.103E+02 -.406E+01 -.596E+02 -.136E-01 -.593E-02 -.520E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62194 6.00823 11.88278 -0.009238 -0.006336 0.002360
0.31032 6.71611 12.48383 0.001189 -0.008627 0.001497
0.39369 7.98855 11.89980 0.008800 -0.008699 0.006852
12.78460 8.09596 10.86787 0.008773 -0.014785 0.028128
1.31399 8.93677 12.33173 -0.000788 0.011382 -0.009437
2.12398 8.52971 13.38528 -0.002019 0.008741 0.000062
2.04974 7.25052 0.48426 0.018097 -0.000206 0.019843
1.14842 6.29123 0.03878 -0.000347 0.002795 0.004389
2.89387 7.23168 1.70696 -0.007111 -0.007771 -0.003338
3.01320 9.36837 0.75381 -0.000884 -0.017578 0.006685
3.65577 9.13692 3.12485 0.000915 -0.001133 -0.025989
4.59543 10.15732 3.25837 -0.004868 -0.000230 -0.003326
4.68658 10.87510 4.45235 0.029607 0.021108 -0.014194
3.83311 10.55036 5.50404 -0.006860 0.010347 0.022554
2.89783 9.51590 5.37785 -0.027089 -0.021164 0.004324
2.80836 8.80934 4.19265 0.011385 0.009700 -0.015045
4.48096 12.35489 7.02168 0.007260 -0.000579 0.003537
5.86907 12.45601 7.06318 -0.010110 0.007027 0.005417
6.44645 0.04600 7.64330 -0.000607 -0.001767 -0.008846
5.63200 1.05266 8.16411 0.018665 -0.012738 0.009782
4.24003 0.95812 8.08032 0.008332 0.016468 0.000297
3.67019 13.37553 7.50420 -0.004486 0.024457 0.008350
7.17846 2.07927 9.86821 0.002701 0.015723 0.010163
7.30042 3.45362 10.42977 -0.007044 -0.009491 -0.006390
6.34860 4.26674 9.80623 0.010862 0.005126 0.003534
5.66486 3.46452 8.77034 -0.006929 0.011254 -0.000455
6.15150 5.60294 10.14119 0.012537 -0.006240 0.003415
7.02435 6.08972 11.10597 -0.008815 0.001195 -0.004875
7.99630 5.28475 11.70543 -0.006593 -0.008558 -0.001239
8.15938 3.93529 11.41185 -0.016156 0.014770 -0.011599
8.85059 6.14468 12.55182 0.023337 -0.017937 0.011663
7.22241 7.48691 11.57385 0.004227 0.002993 -0.011698
9.27646 8.60221 12.53093 -0.011786 0.014493 0.000930
10.26749 8.55228 0.04694 -0.006194 -0.009264 -0.011544
11.25468 9.52775 0.08247 -0.015118 -0.000229 0.012039
11.23107 10.57746 12.63884 0.023342 0.014312 -0.000816
10.20739 10.67274 11.69684 0.002909 0.004141 0.010585
9.23112 9.68406 11.63711 0.011971 -0.001763 -0.011312
12.57951 12.02503 0.42148 0.016944 0.003376 0.003928
0.44801 12.15291 0.79883 0.011202 -0.002815 0.007686
0.76625 12.55242 2.10261 0.001908 0.001638 -0.015238
13.20566 12.85891 2.99128 0.004558 -0.005253 0.006769
11.87229 12.83801 2.55947 0.000374 0.005225 -0.003067
11.55388 12.40768 1.28762 -0.014906 0.001702 0.007790
12.55206 12.38081 5.28620 -0.005659 0.016396 -0.004227
12.60479 13.09902 6.56505 -0.005786 -0.013276 -0.003984
0.18819 0.48087 6.49742 -0.010985 -0.013357 0.008901
0.67314 0.52754 5.07395 0.006814 0.000913 0.000170
0.60646 1.17394 7.63021 0.022108 0.023582 -0.005027
13.30698 0.97235 8.77892 -0.004742 -0.005095 0.002466
12.14456 0.20690 8.75735 -0.014367 -0.013936 -0.015652
11.78036 12.95876 7.67008 0.020412 0.021965 0.001409
11.45242 0.31109 10.05415 0.014985 0.014602 -0.001730
0.04015 1.49867 10.19199 0.006992 0.000544 0.009502
11.91436 1.48369 12.20951 0.008300 0.007085 -0.011959
10.56379 1.49847 12.60576 0.005934 -0.007103 -0.001414
10.19724 1.94718 0.40302 -0.017379 -0.004408 -0.011771
11.16726 2.41338 1.29152 0.000269 -0.000203 -0.011548
12.51333 2.37461 0.91974 0.006335 0.000107 0.001676
12.88819 1.90230 13.13529 0.001330 -0.001049 0.015767
9.77153 3.41246 3.05200 -0.008297 0.002952 0.001239
8.82170 4.06098 2.25522 0.007380 -0.010047 -0.011149
7.75840 4.74417 2.85262 0.006758 0.001497 -0.010384
7.63349 4.78508 4.23961 -0.020935 -0.009997 0.004258
8.57780 4.11908 5.03357 0.015783 -0.001103 -0.003288
9.63558 3.43358 4.44849 -0.002271 -0.003850 0.009252
5.39848 5.41205 5.40996 0.003314 0.003710 0.008311
5.12187 6.55442 6.35673 0.005096 0.013961 0.004130
6.23150 7.40853 6.34602 0.007662 -0.006452 -0.012463
7.17868 6.91433 5.32249 -0.012173 0.018516 0.019810
6.37524 8.49460 7.20685 -0.014412 -0.016262 -0.002976
5.30347 8.70658 8.06236 -0.006880 0.010125 0.006246
4.14992 7.92093 8.02614 0.001661 -0.029802 -0.016738
4.02744 6.81115 7.18458 0.001831 0.010989 0.003507
3.14738 8.54997 8.93414 -0.013663 -0.022462 -0.005837
5.10341 9.81265 9.02960 -0.001730 -0.024276 -0.013702
3.04205 10.84502 10.00088 0.003441 0.004010 0.006635
1.67772 11.00271 9.73203 0.017017 -0.015376 -0.005105
1.01293 12.17520 10.08213 0.016002 -0.016404 -0.000209
1.72004 13.25374 10.62067 -0.026220 0.029296 0.002888
3.04983 13.05387 11.00581 -0.002831 -0.001871 -0.004172
3.70358 11.85455 10.72259 -0.003205 -0.009868 -0.003857
1.50467 3.63726 10.02521 0.015653 0.002160 0.021584
0.09906 3.07389 10.19234 0.010175 0.003159 -0.017564
12.56981 3.60923 9.21139 -0.010038 0.000667 0.004371
12.96329 4.32757 8.13322 -0.016040 -0.012291 0.007935
0.90025 4.54511 7.84573 0.011392 0.001526 -0.002041
1.86208 4.18778 8.72674 0.004621 -0.008377 -0.004514
11.08000 5.90397 7.93584 -0.002445 -0.000304 0.006728
10.87225 7.03348 7.02346 0.007422 -0.011573 -0.004325
11.51327 6.74865 5.80843 -0.013195 0.020832 0.000460
12.29499 5.49959 5.98913 0.007155 -0.004197 -0.002174
11.38811 7.57745 4.69558 -0.003113 -0.009907 0.006408
10.63142 8.72480 4.91354 0.005530 -0.019931 0.015917
10.10984 9.05478 6.16668 0.004279 -0.007036 -0.004800
10.18992 8.21671 7.26726 0.006410 -0.000954 -0.026374
9.33181 10.30305 6.04367 -0.003376 -0.001523 0.018702
10.09880 9.71011 3.93676 -0.002433 0.007507 0.008497
8.61899 11.74124 4.16208 -0.000137 0.011242 -0.003526
7.82594 11.63502 3.01564 -0.002215 -0.016637 -0.003069
7.04216 12.71178 2.59999 0.015012 0.016529 0.016750
7.05554 0.36267 3.34387 -0.008241 0.005231 -0.001277
7.89255 0.48213 4.45938 0.003533 -0.002188 -0.007365
8.67467 12.95279 4.86334 -0.005230 0.006152 0.010731
5.60476 1.72674 1.95109 -0.006153 0.012093 0.005379
4.42387 2.46502 2.07071 -0.004831 0.000049 0.009000
3.76863 2.87803 0.91357 0.002943 0.002490 -0.008118
4.27302 2.55037 13.12177 -0.002770 -0.004962 0.011102
5.45023 1.80807 13.02708 -0.014939 0.006730 -0.000290
6.13542 1.40280 0.70103 0.016137 -0.015629 -0.010870
12.07851 6.89629 10.96453 0.003086 -0.012297 0.003025
3.39217 8.55155 1.85484 -0.000373 0.007118 0.020492
6.18964 2.16230 8.85306 0.013277 0.036577 0.020856
8.41880 7.48123 12.33507 -0.002625 -0.003148 0.007652
13.38515 13.07537 4.38939 -0.005231 -0.003363 0.013038
12.27392 1.06481 10.89352 -0.017069 -0.009237 -0.010456
6.71098 5.66259 4.90182 -0.009999 0.027117 0.015312
3.74649 9.72023 9.46644 -0.003285 0.005634 0.001310
12.04347 5.06644 7.33622 -0.010372 0.002830 0.007337
9.30680 10.61858 4.68153 0.002524 -0.005438 0.008005
3.80128 11.18030 6.72319 -0.001566 -0.017448 -0.005639
12.20514 4.88282 12.12712 0.008168 0.010452 0.001235
12.53530 8.99989 10.08362 -0.007319 0.019771 -0.027204
3.08948 6.30886 2.48319 0.002190 0.001558 -0.001092
3.31875 10.54108 0.60683 0.001358 0.006966 -0.008128
12.25726 11.52530 12.63798 -0.006423 -0.004784 -0.030562
7.75595 1.06502 10.21958 -0.001357 -0.010238 0.003997
4.81654 3.83975 7.97254 -0.004004 0.002588 -0.013563
9.76744 5.78674 13.27412 -0.002045 0.010263 0.001888
6.51754 8.45788 11.34227 0.001273 0.007025 0.004278
10.91717 2.79492 2.60166 0.005202 0.001386 0.012531
11.94145 11.34793 5.04650 -0.003249 -0.013239 -0.001521
1.50686 1.25881 4.57182 0.003752 0.004034 -0.005450
10.34867 13.37616 10.30973 -0.027021 -0.009603 0.008944
2.28334 3.69116 10.98418 -0.011610 -0.005518 -0.021528
1.22336 1.00692 10.82783 0.011964 -0.005370 0.005730
4.69810 4.46492 5.12057 -0.019635 -0.022315 -0.011386
8.17786 7.47103 4.88901 0.019101 0.001185 -0.011947
2.00936 8.14891 9.14988 0.001038 0.000147 -0.000484
5.91468 10.65589 9.36291 0.008269 0.018769 0.009671
6.24053 1.44342 3.14693 0.011799 0.000312 0.019153
10.52992 5.69629 9.01639 0.008920 -0.001879 -0.011520
13.03750 4.93382 5.20605 -0.004875 -0.000820 0.000820
8.77592 10.91967 6.94970 0.004878 -0.004436 -0.010652
10.24269 9.73216 2.72951 0.002091 -0.001011 -0.024459
1.35567 9.94213 11.91713 -0.002446 -0.012012 0.000129
1.05547 5.30704 0.49877 -0.001235 0.000498 0.003607
5.23038 10.41945 2.41435 -0.002863 -0.000449 0.012175
5.40088 11.69196 4.54258 -0.007667 -0.009359 0.002971
2.22020 9.30591 6.20603 0.003315 0.007720 0.000389
2.06293 8.02220 4.08137 -0.001546 0.005584 0.006924
6.51395 11.65024 6.72181 0.014540 -0.015230 -0.006759
7.52942 0.10306 7.74002 0.001438 0.001002 0.003102
3.61416 1.73898 8.50645 0.000571 -0.005426 -0.004078
2.59310 13.23300 7.49089 -0.015665 -0.006147 -0.001397
5.39853 6.22350 9.65753 0.002298 -0.004948 -0.002661
8.93244 3.32674 11.88079 0.002089 0.002227 0.010180
10.28269 7.74634 0.77249 0.002914 0.000717 0.005137
12.01979 9.48884 0.85576 0.011999 0.006566 0.006498
10.16917 11.51941 11.01481 0.002975 0.007628 -0.016645
8.43703 9.76577 10.89618 0.002454 0.000939 -0.008467
1.24516 11.88757 0.10444 0.001916 0.001109 0.001032
1.80809 12.58184 2.42322 0.000011 0.000597 0.001412
11.07512 13.13497 3.24033 -0.003150 0.000121 0.000799
10.51449 12.34019 0.96926 0.003914 0.002798 -0.003709
1.47089 1.83653 7.59858 -0.011270 -0.014562 0.000323
10.91952 12.28868 7.70334 -0.003625 -0.001537 -0.001346
9.79768 1.12418 11.92910 -0.004538 0.004363 -0.001767
9.14831 1.91052 0.69561 -0.005012 0.001522 0.003604
13.27109 2.69194 1.63800 0.002018 0.000148 -0.002666
0.47651 1.86001 12.88383 -0.006844 0.001065 -0.002633
8.94790 4.09827 1.17654 -0.004033 0.003041 -0.005604
7.04078 5.28061 2.23045 -0.008679 0.006266 -0.001705
8.49185 4.16382 6.12168 -0.002302 0.000366 -0.000368
10.38607 2.92698 5.05740 -0.001522 0.001783 -0.000680
7.24770 9.14749 7.21488 0.004532 -0.004598 -0.005653
3.13324 6.19161 7.16937 -0.002523 0.005648 0.001586
1.10065 10.20189 9.27695 -0.009589 -0.003954 -0.001058
13.41509 12.20085 9.92128 -0.025358 0.005232 -0.000827
3.58183 0.31810 11.51751 0.003914 0.000880 0.005906
4.74365 11.73376 11.01260 0.002013 -0.001025 0.000219
13.24906 3.37855 11.20408 0.000532 0.002925 0.005454
11.51313 3.44612 9.42205 0.016178 0.005433 -0.001491
1.16825 5.02838 6.90605 0.002454 -0.001437 -0.008165
2.91495 4.39622 8.53914 -0.005043 -0.004586 -0.002541
11.81957 7.32776 3.72545 -0.006498 0.004310 0.003826
9.74090 8.46138 8.22977 -0.005549 -0.001258 0.014029
7.79635 10.69536 2.46469 -0.000660 -0.000969 -0.002491
6.38826 12.60021 1.73698 -0.007282 -0.000214 -0.011397
7.88590 1.41991 5.01138 0.001047 0.000625 -0.001114
9.30235 13.04240 5.74772 0.000888 0.001420 -0.000532
4.05161 2.71934 3.06430 0.007017 0.002949 -0.000529
2.85553 3.46905 1.00236 0.001560 0.000750 0.006044
5.85328 1.52561 12.05455 0.000228 -0.004101 -0.008093
7.06727 0.84567 0.61172 -0.004276 0.002226 -0.001247
11.29608 6.63918 10.35438 -0.005429 -0.006553 -0.005533
3.74456 2.87595 12.22770 -0.003983 -0.003388 0.005718
-----------------------------------------------------------------------------------
total drift: -0.020096 -0.043277 0.043183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6441416616 eV
energy without entropy= -1428.6928455851 energy(sigma->0) = -1428.66037630
d Force = 0.2914728E-03[-0.242E-03, 0.825E-03] d Energy = 0.3158909E-03-0.244E-04
d Force =-0.2318688E+01[-0.232E+01,-0.232E+01] d Ewald =-0.2318688E+01-0.351E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2478821E-04 (-0.3178756E-02)
number of electron 692.0000100 magnetization
augmentation part 29.5104623 magnetization
free energy = -0.142864411716E+04 energy without entropy= -0.142869284461E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.4876012E-04 (-0.6599038E-04)
number of electron 692.0000100 magnetization
augmentation part 29.5105120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9642
0.9642
free energy = -0.142864416592E+04 energy without entropy= -0.142869287163E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) : 0.4483234E-05 (-0.1710498E-05)
number of electron 692.0000100 magnetization
augmentation part 29.5105120 magnetization
free energy = -0.142864416143E+04 energy without entropy= -0.142869286343E+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 -55.2457 3 -55.2627 4 -57.1722 5 -55.1100
6 -55.3136 7 -55.3297 8 -55.2137 9 -57.2518 10 -57.2741
11 -55.3625 12 -54.4489 13 -54.3283 14 -55.8783 15 -54.3803
16 -54.4987 17 -55.6857 18 -54.2630 19 -54.3654 20 -55.4103
21 -54.4190 22 -54.2567 23 -57.4342 24 -55.5409 25 -55.5352
26 -57.4700 27 -55.4384 28 -55.5440 29 -55.5129 30 -55.3615
31 -57.4097 32 -57.4557 33 -55.3294 34 -54.1364 35 -54.0849
36 -55.4463 37 -53.8958 38 -54.1553 39 -55.5873 40 -54.1526
41 -54.3216 42 -55.2695 43 -54.2830 44 -54.1427 45 -57.3192
46 -55.3482 47 -55.4283 48 -57.3126 49 -55.2969 50 -55.4970
51 -55.2708 52 -55.2181 53 -56.9557 54 -57.5082 55 -55.3854
56 -54.2160 57 -54.3044 58 -55.7149 59 -54.1896 60 -54.2872
61 -55.9926 62 -54.4001 63 -54.5724 64 -55.4175 65 -54.6766
66 -54.5192 67 -57.2320 68 -55.4041 69 -55.4001 70 -57.2883
71 -55.2410 72 -55.3429 73 -55.3947 74 -55.3253 75 -57.3321
76 -57.1796 77 -55.3235 78 -54.1867 79 -54.2384 80 -55.7626
81 -54.1503 82 -54.2007 83 -56.4645 84 -55.0531 85 -55.0471
86 -56.0608 87 -55.1938 88 -54.6335 89 -57.8845 90 -55.6143
91 -55.6183 92 -57.7298 93 -55.4262 94 -55.4536 95 -55.4363
96 -55.4148 97 -57.3599 98 -57.3059 99 -55.4572 100 -54.5558
101 -54.4430 102 -55.8794 103 -54.3285 104 -54.5338 105 -55.4730
106 -53.8016 107 -53.8636 108 -53.6612 109 -53.9887 110 -54.0584
111 -70.2749 112 -70.6292 113 -70.9163 114 -70.8837 115 -70.6989
116 -70.5747 117 -70.6071 118 -70.7042 119 -71.1995 120 -70.8078
121 -77.2687 122 -75.8448 123 -75.8185 124 -75.9524 125 -76.0113
126 -76.8735 127 -76.1072 128 -76.1912 129 -76.1476 130 -76.1602
131 -77.3104 132 -76.0978 133 -75.9478 134 -75.5387 135 -75.7622
136 -77.1910 137 -75.8618 138 -76.0212 139 -76.0146 140 -75.8879
141 -77.1440 142 -76.7033 143 -76.4531 144 -76.0729 145 -75.9970
146 -37.9652 147 -38.1219 148 -37.6331 149 -37.6378 150 -37.7622
151 -37.7780 152 -37.4805 153 -37.5197 154 -37.7550 155 -37.6613
156 -38.4098 157 -38.2225 158 -37.2956 159 -37.4217 160 -36.9747
161 -37.2953 162 -37.3419 163 -37.4334 164 -37.5870 165 -37.4520
166 -38.2962 167 -38.1367 168 -37.2484 169 -37.7254 170 -37.4169
171 -37.4449 172 -37.6349 173 -37.7333 174 -38.0376 175 -37.8691
176 -38.1790 177 -38.2696 178 -37.2810 179 -37.6960 180 -37.3856
181 -37.2138 182 -37.8916 183 -38.1194 184 -38.1957 185 -37.7481
186 -38.3365 187 -38.3724 188 -37.7154 189 -37.7619 190 -37.6122
191 -37.8237 192 -36.8965 193 -37.0562 194 -37.3432 195 -37.5849
196 -39.8525 197 -36.8165
E-fermi : -0.4030 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9927 2.00000
2 -22.6684 2.00000
3 -22.6651 2.00000
4 -22.6295 2.00000
5 -22.6222 2.00000
6 -22.5796 2.00000
7 -22.5661 2.00000
8 -22.5406 2.00000
9 -22.4701 2.00000
10 -22.4482 2.00000
11 -22.4060 2.00000
12 -22.4011 2.00000
13 -22.3535 2.00000
14 -22.2985 2.00000
15 -22.2265 2.00000
16 -22.1063 2.00000
17 -22.0890 2.00000
18 -21.9851 2.00000
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22 -21.8682 2.00000
23 -21.8015 2.00000
24 -21.7426 2.00000
25 -21.4946 2.00000
26 -20.2791 2.00000
27 -19.9575 2.00000
28 -19.8949 2.00000
29 -19.8802 2.00000
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35 -19.3863 2.00000
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70 -14.1799 2.00000
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93 -11.9719 2.00000
94 -11.7484 2.00000
95 -11.7000 2.00000
96 -11.6253 2.00000
97 -11.4679 2.00000
98 -11.4544 2.00000
99 -11.3267 2.00000
100 -11.2139 2.00000
101 -11.1698 2.00000
102 -11.0744 2.00000
103 -11.0462 2.00000
104 -10.9954 2.00000
105 -10.9806 2.00000
106 -10.9001 2.00000
107 -10.8366 2.00000
108 -10.6929 2.00000
109 -10.6557 2.00000
110 -10.5729 2.00000
111 -10.5509 2.00000
112 -10.5348 2.00000
113 -10.4238 2.00000
114 -10.3808 2.00000
115 -10.3418 2.00000
116 -10.2710 2.00000
117 -10.2668 2.00000
118 -10.2073 2.00000
119 -10.1878 2.00000
120 -10.1098 2.00000
121 -10.0580 2.00000
122 -10.0073 2.00000
123 -9.9210 2.00000
124 -9.8020 2.00000
125 -9.7132 2.00000
126 -9.5762 2.00000
127 -9.4756 2.00000
128 -9.4197 2.00000
129 -9.3308 2.00000
130 -9.2209 2.00000
131 -9.1772 2.00000
132 -9.1186 2.00000
133 -9.1013 2.00000
134 -9.0456 2.00000
135 -8.9546 2.00000
136 -8.8638 2.00000
137 -8.8199 2.00000
138 -8.8023 2.00000
139 -8.7913 2.00000
140 -8.7111 2.00000
141 -8.7008 2.00000
142 -8.4692 2.00000
143 -8.4037 2.00000
144 -8.3529 2.00000
145 -8.2867 2.00000
146 -8.1432 2.00000
147 -8.1083 2.00000
148 -8.0803 2.00000
149 -8.0124 2.00000
150 -7.9015 2.00000
151 -7.8659 2.00000
152 -7.8479 2.00000
153 -7.7997 2.00000
154 -7.7837 2.00000
155 -7.7122 2.00000
156 -7.6739 2.00000
157 -7.6292 2.00000
158 -7.5774 2.00000
159 -7.5307 2.00000
160 -7.4264 2.00000
161 -7.3931 2.00000
162 -7.3456 2.00000
163 -7.2981 2.00000
164 -7.2159 2.00000
165 -7.1960 2.00000
166 -7.1589 2.00000
167 -7.1440 2.00000
168 -7.1230 2.00000
169 -7.1188 2.00000
170 -7.1018 2.00000
171 -7.0563 2.00000
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174 -7.0056 2.00000
175 -6.9650 2.00000
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178 -6.8907 2.00000
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186 -6.6863 2.00000
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199 -6.3377 2.00000
200 -6.2965 2.00000
201 -6.2712 2.00000
202 -6.2261 2.00000
203 -6.1960 2.00000
204 -6.1803 2.00000
205 -6.1458 2.00000
206 -6.1284 2.00000
207 -6.1079 2.00000
208 -6.1006 2.00000
209 -6.0532 2.00000
210 -6.0250 2.00000
211 -6.0052 2.00000
212 -5.9948 2.00000
213 -5.9538 2.00000
214 -5.9444 2.00000
215 -5.9207 2.00000
216 -5.9082 2.00000
217 -5.8915 2.00000
218 -5.8697 2.00000
219 -5.8531 2.00000
220 -5.8302 2.00000
221 -5.7976 2.00000
222 -5.7701 2.00000
223 -5.7540 2.00000
224 -5.7132 2.00000
225 -5.6901 2.00000
226 -5.6807 2.00000
227 -5.6391 2.00000
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229 -5.5790 2.00000
230 -5.5517 2.00000
231 -5.5330 2.00000
232 -5.5181 2.00000
233 -5.5159 2.00000
234 -5.4620 2.00000
235 -5.4501 2.00000
236 -5.4024 2.00000
237 -5.3801 2.00000
238 -5.3588 2.00000
239 -5.3269 2.00000
240 -5.3092 2.00000
241 -5.2868 2.00000
242 -5.2585 2.00000
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244 -5.2046 2.00000
245 -5.1924 2.00000
246 -5.1785 2.00000
247 -5.1210 2.00000
248 -5.1056 2.00000
249 -5.0934 2.00000
250 -5.0817 2.00000
251 -5.0578 2.00000
252 -5.0116 2.00000
253 -4.9792 2.00000
254 -4.9635 2.00000
255 -4.9422 2.00000
256 -4.9212 2.00000
257 -4.8552 2.00000
258 -4.8438 2.00000
259 -4.8169 2.00000
260 -4.7848 2.00000
261 -4.7697 2.00000
262 -4.7410 2.00000
263 -4.6960 2.00000
264 -4.6430 2.00000
265 -4.6309 2.00000
266 -4.5627 2.00000
267 -4.4917 2.00000
268 -4.3999 2.00000
269 -4.3440 2.00000
270 -4.3175 2.00000
271 -4.2986 2.00000
272 -4.1482 2.00000
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274 -4.1126 2.00000
275 -4.0809 2.00000
276 -3.9941 2.00000
277 -3.9923 2.00000
278 -3.8667 2.00000
279 -3.8141 2.00000
280 -3.7091 2.00000
281 -3.6064 2.00000
282 -3.5637 2.00000
283 -3.4563 2.00000
284 -3.4485 2.00000
285 -3.4233 2.00000
286 -3.4107 2.00000
287 -3.2702 2.00000
288 -3.1380 2.00000
289 -3.0609 2.00000
290 -2.9859 2.00000
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300 -2.6828 2.00000
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305 -2.5165 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 -18.616 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
9.120 -4.354 -0.451 -0.032 -0.310 -0.105 -0.004 -0.069
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-0.451 0.285 1.888 -0.198 0.245 0.204 -0.039 0.035
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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 -3793.20788 179.08806 -2956.22953 -168.72426 2244.74034 1145.03400
Hartree 6037.60605 9719.01884 6531.74436 -299.25243 1144.99373 224.94282
E(xc) -2772.67873 -2774.26695 -2772.12742 1.01867 5.75700 4.93005
Local -10878.14876-18617.95765-12262.65677 495.29831 -3319.33394 -1289.29442
n-local -1259.87375 -1258.77533 -1258.03915 -8.26667 0.17586 -5.24220
augment 137.10953 139.38113 140.81222 -0.36482 2.30010 0.20787
Kinetic 11613.35029 11701.41777 11661.75156 -17.40483 -80.00753 -76.03052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0288698 -16.2797537 -18.9303554 2.3039873 -1.3744471 4.5476017
in kB -13.0625113 -10.6173972 -12.3460776 1.5026240 -0.8963926 2.9658737
external PRESSURE = -12.0086620 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.103E+02 0.402E+01 0.598E+02 -.451E-12 -.180E-11 -.189E-11 -.103E+02 -.405E+01 -.597E+02 -.127E-01 -.818E-02 -.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62176 6.00842 11.88251 -0.005644 -0.007375 0.005713
0.31027 6.71620 12.48356 0.001397 -0.008620 0.003033
0.39364 7.98869 11.89970 0.007632 -0.007953 0.005723
12.78445 8.09621 10.86789 0.007638 -0.008570 0.019921
1.31394 8.93694 12.33165 -0.001804 0.007869 -0.007527
2.12389 8.52978 13.38521 -0.000702 0.007263 0.001095
2.04975 7.25051 0.48409 0.015017 -0.000588 0.016821
1.14838 6.29126 0.03849 -0.000653 0.005288 0.002434
2.89386 7.23150 1.70670 -0.005042 -0.005882 -0.000631
3.01315 9.36828 0.75380 0.001084 -0.012923 0.007827
3.65579 9.13667 3.12472 0.002526 0.001297 -0.023337
4.59538 10.15714 3.25826 -0.003761 0.000220 -0.003771
4.68669 10.87504 4.45214 0.020845 0.015031 -0.009390
3.83313 10.55020 5.50393 -0.006828 0.007124 0.016743
2.89786 9.51551 5.37786 -0.019668 -0.014123 0.001331
2.80853 8.80908 4.19259 0.008730 0.008092 -0.012527
4.48080 12.35483 7.02161 0.005073 -0.002742 0.002732
5.86891 12.45589 7.06307 -0.008547 0.006141 0.004284
6.44628 0.04593 7.64310 0.000329 -0.002447 -0.007192
5.63194 1.05259 8.16409 0.017339 -0.009063 0.010326
4.23995 0.95804 8.08025 0.006415 0.015542 0.001149
3.66995 13.37549 7.50419 -0.002459 0.020636 0.006295
7.17856 2.07928 9.86807 0.001570 0.013476 0.008028
7.30040 3.45355 10.42958 -0.006499 -0.007854 -0.005341
6.34847 4.26664 9.80619 0.010940 0.006607 0.004938
5.66461 3.46457 8.77038 -0.005448 0.008022 -0.000813
6.15134 5.60275 10.14135 0.009409 -0.005104 -0.000074
7.02417 6.08950 11.10600 -0.005733 0.003563 -0.002157
7.99623 5.28460 11.70538 -0.007051 -0.007905 -0.002426
8.15939 3.93527 11.41154 -0.012947 0.011260 -0.008921
8.85055 6.14440 12.55175 0.020828 -0.012133 0.010714
7.22222 7.48667 11.57386 0.004604 0.005065 -0.008811
9.27616 8.60212 12.53109 -0.009745 0.013320 -0.000606
10.26740 8.55199 0.04689 -0.005822 -0.007728 -0.009867
11.25457 9.52749 0.08261 -0.013075 0.003223 0.008954
11.23093 10.57742 12.63907 0.019873 0.011068 -0.000171
10.20703 10.67287 11.69724 0.003890 0.003258 0.009096
9.23084 9.68410 11.63736 0.010293 -0.001918 -0.009585
12.57939 12.02498 0.42159 0.015193 0.003235 0.002836
0.44791 12.15294 0.79880 0.010836 -0.002798 0.007132
0.76619 12.55254 2.10252 0.002880 0.001548 -0.012471
13.20568 12.85893 2.99138 0.003962 -0.004641 0.003260
11.87229 12.83807 2.55954 -0.000209 0.004495 -0.000967
11.55373 12.40759 1.28778 -0.012302 0.001845 0.006277
12.55209 12.38091 5.28621 -0.006158 0.013156 -0.003792
12.60491 13.09898 6.56510 -0.005467 -0.011461 -0.003616
0.18823 0.48089 6.49752 -0.009463 -0.011919 0.006936
0.67321 0.52765 5.07400 0.005940 0.000659 0.001226
0.60649 1.17409 7.63026 0.017926 0.018769 -0.005037
13.30707 0.97231 8.77899 -0.004364 -0.003599 0.002200
12.14461 0.20686 8.75742 -0.012374 -0.012047 -0.014426
11.78053 12.95877 7.67016 0.017003 0.018360 0.000990
11.45258 0.31103 10.05426 0.008729 0.010624 -0.000506
0.04026 1.49869 10.19203 0.005527 0.000746 0.007824
11.91464 1.48367 12.20957 0.006273 0.006269 -0.009586
10.56406 1.49830 12.60588 0.006107 -0.005878 -0.001540
10.19735 1.94706 0.40307 -0.012474 -0.002780 -0.007889
11.16740 2.41337 1.29158 -0.000259 -0.001122 -0.011017
12.51351 2.37460 0.91987 0.004505 0.000671 0.002318
12.88841 1.90226 13.13547 0.001482 -0.001575 0.011695
9.77166 3.41235 3.05214 -0.007250 0.002728 0.000681
8.82194 4.06087 2.25525 0.004084 -0.007593 -0.008587
7.75859 4.74412 2.85268 0.004774 0.001688 -0.009840
7.63343 4.78504 4.23972 -0.015582 -0.010482 0.002752
8.57794 4.11908 5.03365 0.012562 -0.000744 -0.001938
9.63570 3.43350 4.44864 -0.002613 -0.003306 0.008665
5.39859 5.41203 5.41015 0.000063 0.000222 0.005710
5.12206 6.55446 6.35684 0.004862 0.012280 0.002319
6.23168 7.40857 6.34602 0.006080 -0.004524 -0.009878
7.17881 6.91446 5.32249 -0.009191 0.018459 0.017788
6.37536 8.49459 7.20694 -0.010732 -0.014594 -0.004971
5.30366 8.70662 8.06247 -0.007156 0.007509 0.005067
4.15016 7.92089 8.02622 -0.000996 -0.026816 -0.014518
4.02767 6.81121 7.18462 0.000452 0.009778 0.004694
3.14752 8.54994 8.93424 -0.007620 -0.019753 -0.007243
5.10365 9.81259 9.02966 -0.000291 -0.017302 -0.009367
3.04233 10.84505 10.00099 0.003324 0.004087 0.006071
1.67806 11.00274 9.73207 0.012114 -0.012589 -0.004663
1.01311 12.17521 10.08215 0.012679 -0.013666 0.000074
1.72007 13.25396 10.62070 -0.021990 0.021478 0.001577
3.04991 13.05403 11.00586 -0.001079 -0.002625 -0.003374
3.70370 11.85467 10.72272 -0.001769 -0.008713 -0.003454
1.50449 3.63748 10.02548 0.014281 0.002306 0.018522
0.09892 3.07397 10.19234 0.011025 0.000460 -0.015545
12.56971 3.60917 9.21136 -0.008169 0.001746 0.003184
12.96323 4.32761 8.13330 -0.013783 -0.010056 0.005232
0.90030 4.54529 7.84592 0.007607 0.001005 -0.002244
1.86202 4.18798 8.72701 0.003904 -0.008397 -0.001402
11.07998 5.90415 7.93577 0.000298 -0.003105 0.005404
10.87226 7.03353 7.02343 0.006202 -0.007546 -0.005774
11.51328 6.74882 5.80843 -0.011814 0.017798 0.000913
12.29509 5.49983 5.98916 0.006238 -0.006021 -0.001359
11.38808 7.57751 4.69559 -0.001303 -0.008614 0.002832
10.63143 8.72490 4.91348 0.005780 -0.020101 0.015145
10.10985 9.05489 6.16660 0.004126 -0.007635 -0.004013
10.18994 8.21676 7.26714 0.003206 0.001285 -0.021312
9.33178 10.30317 6.04360 0.001089 -0.006320 0.014562
10.09888 9.71022 3.93666 -0.003219 0.007669 0.005571
8.61897 11.74130 4.16192 -0.000118 0.012800 -0.000035
7.82586 11.63499 3.01553 -0.002506 -0.012770 -0.002997
7.04203 12.71179 2.59987 0.012799 0.012198 0.012997
7.05530 0.36260 3.34377 -0.009545 0.007364 -0.002339
7.89227 0.48219 4.45918 0.006931 -0.004101 -0.003433
8.67449 12.95294 4.86321 -0.003593 0.004006 0.010491
5.60458 1.72672 1.95104 -0.005025 0.011245 0.003582
4.42359 2.46491 2.07060 -0.000969 -0.001859 0.003405
3.76862 2.87801 0.91330 0.001176 0.003209 -0.006041
4.27321 2.55047 13.12162 -0.001797 -0.004263 0.009192
5.45045 1.80824 13.02704 -0.013152 0.005043 -0.001299
6.13556 1.40283 0.70097 0.009584 -0.011469 -0.005067
12.07836 6.89645 10.96441 0.003013 -0.006645 0.000546
3.39217 8.55142 1.85478 -0.002150 0.005447 0.016644
6.18959 2.16240 8.85307 0.010608 0.029219 0.016590
8.41863 7.48102 12.33506 -0.001017 -0.002419 0.007601
13.38519 13.07544 4.38950 -0.004395 -0.003045 0.009145
12.27412 1.06471 10.89359 -0.017065 -0.008010 -0.009134
6.71103 5.66270 4.90202 -0.007697 0.021824 0.010850
3.74677 9.72027 9.46652 -0.006142 0.003613 0.000990
12.04350 5.06662 7.33626 -0.009035 0.001759 0.005942
9.30686 10.61871 4.68152 0.003095 -0.006061 0.001117
3.80115 11.18012 6.72294 -0.000088 -0.011429 -0.000408
12.20498 4.88307 12.12693 0.007003 0.007879 0.001211
12.53512 9.00025 10.08350 -0.005103 0.010923 -0.019141
3.08956 6.30862 2.48284 0.001683 0.001338 -0.000817
3.31876 10.54104 0.60691 0.000212 0.003363 -0.007880
12.25707 11.52520 12.63807 -0.004803 -0.003495 -0.028379
7.75617 1.06496 10.21914 -0.002025 -0.007800 0.004669
4.81616 3.83970 7.97268 -0.003316 0.002879 -0.013355
9.76737 5.78660 13.27406 0.000309 0.008431 0.003550
6.51730 8.45769 11.34259 0.001461 0.005970 0.002919
10.91735 2.79487 2.60181 0.004865 0.000734 0.010737
11.94153 11.34797 5.04648 -0.002284 -0.010641 -0.000966
1.50688 1.25897 4.57182 0.003042 0.003234 -0.004960
10.34881 13.37596 10.31002 -0.020522 -0.005971 0.006302
2.28292 3.69156 10.98459 -0.009808 -0.006370 -0.020455
1.22356 1.00700 10.82776 0.008802 -0.000405 0.007208
4.69820 4.46481 5.12064 -0.015166 -0.016190 -0.008975
8.17803 7.47110 4.88882 0.014602 -0.000745 -0.010041
2.00954 8.14900 9.14990 -0.002912 -0.001333 0.000547
5.91488 10.65595 9.36311 0.005189 0.014045 0.007017
6.24015 1.44326 3.14697 0.012205 0.001125 0.017678
10.52990 5.69643 9.01622 0.006023 -0.002535 -0.005903
13.03760 4.93405 5.20610 -0.004290 -0.001255 0.000219
8.77592 10.91972 6.94950 0.000485 -0.000042 -0.003326
10.24279 9.73216 2.72933 0.000672 -0.000443 -0.017328
1.35554 9.94224 11.91715 -0.002143 -0.009129 -0.000957
1.05545 5.30702 0.49832 -0.001310 -0.000330 0.004230
5.23031 10.41934 2.41427 -0.002729 -0.000793 0.011082
5.40082 11.69188 4.54237 -0.005192 -0.006782 0.002825
2.22034 9.30565 6.20609 0.001959 0.006672 0.001058
2.06314 8.02190 4.08149 -0.002119 0.004688 0.005684
6.51394 11.65011 6.72158 0.011572 -0.012353 -0.005332
7.52924 0.10289 7.73991 0.001990 0.001250 0.002716
3.61388 1.73867 8.50648 0.001536 -0.003887 -0.003782
2.59279 13.23287 7.49079 -0.012740 -0.005126 -0.000881
5.39830 6.22336 9.65778 0.002760 -0.005531 -0.002418
8.93258 3.32670 11.88038 0.000566 0.003312 0.009283
10.28280 7.74602 0.77239 0.002170 0.000183 0.004778
12.01995 9.48848 0.85573 0.009862 0.006154 0.005293
10.16870 11.51960 11.01519 0.003429 0.006315 -0.014996
8.43652 9.76592 10.89666 0.003275 0.001127 -0.008844
1.24500 11.88757 0.10435 0.001717 0.001391 0.001398
1.80807 12.58193 2.42304 -0.000138 0.000779 0.001375
11.07512 13.13494 3.24046 -0.002879 0.000356 0.000587
10.51432 12.34009 0.96947 0.004061 0.002778 -0.003628
1.47081 1.83662 7.59861 -0.008289 -0.011934 0.000267
10.91974 12.28859 7.70344 -0.003139 -0.000729 -0.001493
9.79792 1.12405 11.92925 -0.004129 0.004031 -0.002245
9.14843 1.91042 0.69569 -0.004911 0.001311 0.003130
13.27127 2.69205 1.63810 0.001473 -0.000143 -0.002736
0.47670 1.86010 12.88396 -0.005839 0.000941 -0.002540
8.94807 4.09825 1.17651 -0.003662 0.002563 -0.003289
7.04092 5.28058 2.23050 -0.007280 0.005434 -0.001309
8.49194 4.16375 6.12179 -0.002109 0.000561 -0.001462
10.38622 2.92692 5.05759 -0.002478 0.002301 -0.001239
7.24788 9.14747 7.21490 0.003188 -0.005236 -0.005416
3.13351 6.19164 7.16949 -0.002976 0.005386 0.001303
1.10081 10.20207 9.27696 -0.008701 -0.004886 -0.001250
13.41511 12.20091 9.92127 -0.019603 0.003915 -0.000331
3.58211 0.31821 11.51761 0.001817 -0.000435 0.004596
4.74382 11.73396 11.01272 0.000555 -0.000766 0.000054
13.24874 3.37850 11.20406 0.000641 0.003252 0.005528
11.51310 3.44600 9.42189 0.013452 0.004988 -0.000729
1.16834 5.02862 6.90626 0.002182 -0.001703 -0.007773
2.91482 4.39656 8.53958 -0.003023 -0.004448 -0.003088
11.81963 7.32781 3.72543 -0.007360 0.004637 0.005374
9.74080 8.46149 8.22975 -0.003598 -0.002378 0.010038
7.79627 10.69546 2.46450 -0.000519 -0.003331 -0.003256
6.38799 12.60006 1.73682 -0.004569 0.000732 -0.007909
7.88555 1.41992 5.01125 0.000755 0.001333 -0.001306
9.30225 13.04264 5.74761 -0.000659 0.001219 -0.002399
4.05121 2.71901 3.06406 0.005364 0.004179 0.002970
2.85543 3.46888 1.00202 0.001274 0.001311 0.005685
5.85366 1.52581 12.05456 -0.000115 -0.003783 -0.008549
7.06731 0.84578 0.61190 -0.000375 -0.000085 -0.002283
11.29585 6.63955 10.35427 -0.005353 -0.007102 -0.005401
3.74496 2.87619 12.22747 -0.004385 -0.003553 0.005584
-----------------------------------------------------------------------------------
total drift: -0.012684 -0.042792 0.049783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6441614321 eV
energy without entropy= -1428.6928634280 energy(sigma->0) = -1428.66039543
d Force = 0.2529949E-04[-0.440E-05, 0.550E-04] d Energy = 0.1977049E-04 0.553E-05
d Force = 0.5258920E+00[ 0.526E+00, 0.526E+00] d Ewald = 0.5258922E+00-0.171E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1517666E-03 (-0.1351112E-01)
number of electron 692.0000100 magnetization
augmentation part 29.5102694 magnetization
free energy = -0.142864431768E+04 energy without entropy= -0.142869302152E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.2331149E-03 (-0.2918192E-03)
number of electron 692.0000100 magnetization
augmentation part 29.5103190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
0.9318
free energy = -0.142864455080E+04 energy without entropy= -0.142869324086E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1690771E-04 (-0.6984821E-05)
number of electron 692.0000100 magnetization
augmentation part 29.5103099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
0.9753 1.9843
free energy = -0.142864453389E+04 energy without entropy= -0.142869323882E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) : 0.1398206E-05 (-0.3712390E-05)
number of electron 692.0000100 magnetization
augmentation part 29.5103099 magnetization
free energy = -0.142864453249E+04 energy without entropy= -0.142869319500E+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 -55.2463 3 -55.2633 4 -57.1717 5 -55.1106
6 -55.3143 7 -55.3303 8 -55.2144 9 -57.2526 10 -57.2746
11 -55.3631 12 -54.4491 13 -54.3287 14 -55.8789 15 -54.3807
16 -54.4994 17 -55.6861 18 -54.2632 19 -54.3657 20 -55.4106
21 -54.4193 22 -54.2570 23 -57.4340 24 -55.5404 25 -55.5347
26 -57.4702 27 -55.4382 28 -55.5436 29 -55.5124 30 -55.3611
31 -57.4100 32 -57.4555 33 -55.3290 34 -54.1361 35 -54.0843
36 -55.4459 37 -53.8953 38 -54.1549 39 -55.5883 40 -54.1533
41 -54.3221 42 -55.2704 43 -54.2836 44 -54.1435 45 -57.3191
46 -55.3481 47 -55.4283 48 -57.3125 49 -55.2970 50 -55.4972
51 -55.2706 52 -55.2178 53 -56.9553 54 -57.5086 55 -55.3856
56 -54.2160 57 -54.3044 58 -55.7149 59 -54.1897 60 -54.2875
61 -55.9924 62 -54.3997 63 -54.5723 64 -55.4175 65 -54.6764
66 -54.5188 67 -57.2319 68 -55.4047 69 -55.4001 70 -57.2880
71 -55.2416 72 -55.3436 73 -55.3950 74 -55.3256 75 -57.3320
76 -57.1797 77 -55.3234 78 -54.1865 79 -54.2383 80 -55.7625
81 -54.1504 82 -54.2006 83 -56.4650 84 -55.0533 85 -55.0468
86 -56.0605 87 -55.1938 88 -54.6333 89 -57.8849 90 -55.6136
91 -55.6178 92 -57.7304 93 -55.4252 94 -55.4530 95 -55.4353
96 -55.4139 97 -57.3599 98 -57.3048 99 -55.4560 100 -54.5552
101 -54.4419 102 -55.8789 103 -54.3277 104 -54.5326 105 -55.4726
106 -53.8018 107 -53.8639 108 -53.6609 109 -53.9888 110 -54.0588
111 -70.2746 112 -70.6303 113 -70.9173 114 -70.8834 115 -70.6991
116 -70.5757 117 -70.6069 118 -70.7041 119 -71.1998 120 -70.8073
121 -77.2698 122 -75.8460 123 -75.8177 124 -75.9531 125 -76.0110
126 -76.8729 127 -76.1061 128 -76.1911 129 -76.1487 130 -76.1600
131 -77.3105 132 -76.0966 133 -75.9480 134 -75.5363 135 -75.7654
136 -77.1917 137 -75.8608 138 -76.0208 139 -76.0133 140 -75.8879
141 -77.1429 142 -76.7036 143 -76.4540 144 -76.0725 145 -75.9954
146 -37.9655 147 -38.1217 148 -37.6339 149 -37.6391 150 -37.7630
151 -37.7768 152 -37.4794 153 -37.5204 154 -37.7569 155 -37.6605
156 -38.4097 157 -38.2213 158 -37.2947 159 -37.4206 160 -36.9737
161 -37.2951 162 -37.3431 163 -37.4341 164 -37.5870 165 -37.4533
166 -38.2982 167 -38.1342 168 -37.2481 169 -37.7262 170 -37.4175
171 -37.4447 172 -37.6367 173 -37.7346 174 -38.0380 175 -37.8698
176 -38.1777 177 -38.2699 178 -37.2814 179 -37.6955 180 -37.3855
181 -37.2141 182 -37.8896 183 -38.1199 184 -38.1961 185 -37.7477
186 -38.3384 187 -38.3714 188 -37.7149 189 -37.7595 190 -37.6107
191 -37.8262 192 -36.8945 193 -37.0566 194 -37.3414 195 -37.5836
196 -39.8506 197 -36.8157
E-fermi : -0.4031 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9931 2.00000
2 -22.6699 2.00000
3 -22.6652 2.00000
4 -22.6291 2.00000
5 -22.6211 2.00000
6 -22.5805 2.00000
7 -22.5653 2.00000
8 -22.5388 2.00000
9 -22.4712 2.00000
10 -22.4470 2.00000
11 -22.4062 2.00000
12 -22.4001 2.00000
13 -22.3521 2.00000
14 -22.2974 2.00000
15 -22.2268 2.00000
16 -22.1048 2.00000
17 -22.0904 2.00000
18 -21.9827 2.00000
19 -21.9351 2.00000
20 -21.9020 2.00000
21 -21.8830 2.00000
22 -21.8665 2.00000
23 -21.7989 2.00000
24 -21.7425 2.00000
25 -21.5020 2.00000
26 -20.2798 2.00000
27 -19.9582 2.00000
28 -19.8951 2.00000
29 -19.8789 2.00000
30 -19.7757 2.00000
31 -19.7388 2.00000
32 -19.7352 2.00000
33 -19.6949 2.00000
34 -19.6519 2.00000
35 -19.3858 2.00000
36 -18.1662 2.00000
37 -18.1053 2.00000
38 -17.9794 2.00000
39 -17.9311 2.00000
40 -17.7585 2.00000
41 -17.2859 2.00000
42 -17.1367 2.00000
43 -17.1210 2.00000
44 -16.9803 2.00000
45 -16.9103 2.00000
46 -16.8516 2.00000
47 -16.7692 2.00000
48 -16.6929 2.00000
49 -16.5964 2.00000
50 -16.4083 2.00000
51 -16.0245 2.00000
52 -15.9593 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 -3793.97645 179.27542 -2955.31294 -168.35084 2244.76901 1145.63661
Hartree 6037.32854 9719.28797 6532.14972 -298.91474 1144.96250 225.19395
E(xc) -2772.67989 -2774.26585 -2772.12212 1.01906 5.75724 4.93181
Local -10877.16295-18618.42199-12263.93265 494.56109 -3319.30962 -1290.08720
n-local -1259.86330 -1258.77782 -1258.03804 -8.26365 0.18213 -5.24550
augment 137.10568 139.38070 140.81037 -0.36401 2.30196 0.20577
Kinetic 11613.39159 11701.42497 11661.68946 -17.40253 -80.02975 -76.06354
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0423872 -16.2822147 -18.9418174 2.2843841 -1.3665258 4.5719061
in kB -13.0713271 -10.6190022 -12.3535529 1.4898391 -0.8912265 2.9817247
external PRESSURE = -12.0146274 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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-.235E+02 0.307E+02 -.256E+02 0.277E+02 -.340E+02 0.282E+02 -.424E+01 0.330E+01 -.256E+01 -.138E-03 -.498E-04 0.443E-04
-.183E+01 0.380E+02 -.617E+02 0.193E+01 -.424E+02 0.657E+02 -.940E-01 0.447E+01 -.400E+01 -.433E-04 -.572E-03 0.108E-03
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0.317E+02 -.253E+02 0.336E+02 -.320E+02 0.300E+02 -.373E+02 0.248E+00 -.469E+01 0.372E+01 -.208E-03 -.981E-04 -.398E-03
0.403E+02 -.270E+02 0.352E+02 -.447E+02 0.276E+02 -.392E+02 0.434E+01 -.546E+00 0.398E+01 -.158E-03 -.144E-03 -.184E-03
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0.454E+02 -.289E+02 -.230E+02 -.497E+02 0.304E+02 0.266E+02 0.432E+01 -.158E+01 -.357E+01 -.531E-03 0.769E-04 0.470E-03
0.752E+02 -.212E+01 0.979E+01 -.808E+02 0.176E+01 -.115E+02 0.559E+01 0.369E+00 0.168E+01 -.799E-03 0.330E-03 0.416E-03
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0.481E+02 0.327E+02 -.632E+01 -.528E+02 -.364E+02 0.656E+01 0.467E+01 0.363E+01 -.238E+00 -.346E-04 0.183E-03 -.204E-03
0.650E+02 0.180E+02 0.125E+02 -.691E+02 -.202E+02 -.162E+02 0.417E+01 0.218E+01 0.375E+01 -.282E-03 0.304E-03 -.550E-04
0.651E+02 0.122E+02 -.878E+01 -.707E+02 -.124E+02 0.103E+02 0.557E+01 0.224E+00 -.154E+01 -.627E-03 0.152E-03 0.155E-03
-.624E+02 -.319E+02 -.495E+02 0.664E+02 0.336E+02 0.534E+02 -.402E+01 -.167E+01 -.384E+01 0.664E-03 0.436E-03 0.168E-03
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0.117E+02 -.740E+01 0.424E+02 -.110E+02 0.770E+01 -.483E+02 -.736E+00 -.299E+00 0.588E+01 -.430E-03 -.106E-03 0.206E-03
0.485E+02 -.341E+02 0.474E+02 -.523E+02 0.369E+02 -.507E+02 0.384E+01 -.284E+01 0.331E+01 -.123E-03 -.554E-03 0.178E-03
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0.554E+02 0.321E+02 0.177E+02 -.602E+02 -.354E+02 -.178E+02 0.485E+01 0.339E+01 0.892E-01 0.190E-03 0.232E-03 -.109E-03
0.416E+02 0.311E+02 0.383E+02 -.449E+02 -.356E+02 -.407E+02 0.323E+01 0.445E+01 0.242E+01 0.636E-03 0.173E-03 -.398E-04
0.479E+02 0.297E+02 0.110E+02 -.538E+02 -.297E+02 -.118E+02 0.589E+01 0.194E-01 0.837E+00 0.633E-03 -.171E-03 -.187E-03
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0.730E+02 0.113E+02 -.476E+00 -.787E+02 -.121E+02 0.164E+01 0.572E+01 0.784E+00 -.116E+01 -.139E-03 0.154E-03 -.226E-03
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-.410E+02 -.185E+02 0.148E+02 0.468E+02 0.196E+02 -.159E+02 -.576E+01 -.107E+01 0.103E+01 -.302E-03 -.237E-03 0.138E-04
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0.241E+02 -.179E+02 -.567E+02 -.265E+02 0.193E+02 0.619E+02 0.240E+01 -.138E+01 -.523E+01 -.160E-03 0.977E-04 -.196E-03
0.231E+02 0.500E+02 0.553E+02 -.232E+02 -.551E+02 -.583E+02 0.963E-01 0.504E+01 0.299E+01 -.421E-03 0.210E-03 0.300E-03
0.382E+02 0.214E+02 0.617E+02 -.417E+02 -.221E+02 -.664E+02 0.352E+01 0.611E+00 0.464E+01 -.298E-03 0.706E-03 0.379E-03
-.745E+00 -.467E+02 -.371E+02 0.678E+00 0.518E+02 0.400E+02 0.685E-01 -.507E+01 -.294E+01 -.671E-03 -.329E-03 -.726E-03
-.273E+02 -.338E+02 -.467E+02 0.306E+02 0.343E+02 0.515E+02 -.332E+01 -.467E+00 -.479E+01 -.545E-03 0.768E-04 -.324E-03
0.376E+02 -.163E+02 -.444E+02 -.396E+02 0.177E+02 0.498E+02 0.200E+01 -.140E+01 -.536E+01 0.690E-03 -.326E-03 -.418E-03
0.443E+02 -.303E+02 -.178E+02 -.491E+02 0.334E+02 0.183E+02 0.480E+01 -.313E+01 -.494E+00 0.421E-03 -.825E-04 -.151E-03
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-.394E+02 0.365E+02 0.212E+02 0.443E+02 -.395E+02 -.218E+02 -.492E+01 0.296E+01 0.536E+00 -.627E-03 0.389E-03 0.829E-03
0.552E+02 0.335E+01 0.312E+02 -.608E+02 -.522E+01 -.355E+02 0.557E+01 0.187E+01 0.431E+01 -.225E-03 -.451E-03 -.216E-03
0.105E+02 -.187E+02 0.167E+02 -.134E+02 0.205E+02 -.216E+02 0.295E+01 -.182E+01 0.483E+01 0.471E-03 -.330E-03 0.599E-03
-----------------------------------------------------------------------------------------------
0.104E+02 0.406E+01 0.597E+02 0.176E-11 -.401E-12 -.130E-11 -.104E+02 -.409E+01 -.597E+02 -.341E-01 -.153E-01 -.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62204 6.00796 11.88310 -0.005693 0.005426 -0.002392
0.31038 6.71593 12.48413 0.001854 -0.006294 0.000550
0.39383 7.98831 11.89997 0.007545 -0.007330 0.005928
12.78483 8.09562 10.86809 0.002103 0.000422 0.011644
1.31401 8.93671 12.33172 0.002753 0.004704 -0.003867
2.12407 8.52972 13.38537 -0.002643 0.004524 0.001686
2.04991 7.25053 0.48463 0.010335 0.002008 0.009273
1.14844 6.29126 0.03908 0.003281 -0.001011 0.009735
2.89382 7.23178 1.70720 -0.004275 -0.004930 -0.001032
3.01326 9.36831 0.75390 0.001348 -0.004988 0.004805
3.65578 9.13718 3.12469 -0.001032 0.000363 -0.012785
4.59544 10.15750 3.25843 -0.004088 0.002196 0.000323
4.68673 10.87534 4.45243 0.014454 0.009122 -0.007489
3.83302 10.55060 5.50434 -0.002794 0.006863 0.009094
2.89757 9.51611 5.37785 -0.017432 -0.014384 0.001969
2.80831 8.80970 4.19257 0.008045 0.006073 -0.014670
4.48118 12.35492 7.02179 -0.001435 0.008094 0.007443
5.86912 12.45620 7.06334 -0.001648 -0.005849 -0.000249
6.44661 0.04603 7.64340 0.002515 0.003040 -0.006216
5.63225 1.05263 8.16426 0.015094 -0.004665 0.012311
4.24018 0.95837 8.08039 0.015373 0.012400 -0.000894
3.67039 13.37582 7.50428 -0.005213 0.016119 0.005140
7.17838 2.07942 9.86845 0.008519 0.005898 0.014114
7.30036 3.45360 10.42989 -0.002725 -0.004228 -0.001234
6.34885 4.26692 9.80633 0.004433 -0.001289 -0.004549
5.66503 3.46458 8.77028 -0.006992 0.018808 0.000575
6.15177 5.60306 10.14104 0.010912 -0.000695 0.004395
7.02446 6.08996 11.10592 -0.006175 -0.000491 -0.003972
7.99629 5.28481 11.70546 -0.003876 0.001460 0.003422
8.15922 3.93544 11.41205 -0.010172 0.005096 -0.009881
8.85088 6.14480 12.55201 0.004279 -0.014218 -0.002146
7.22264 7.48719 11.57373 0.004998 -0.001415 -0.010607
9.27663 8.60245 12.53076 -0.013243 0.008406 0.003167
10.26750 8.55247 0.04686 -0.004162 -0.006554 -0.009589
11.25462 9.52804 0.08244 -0.009997 -0.001268 0.014346
11.23144 10.57764 12.63862 0.015206 0.008459 -0.000676
10.20778 10.67265 11.69656 0.002338 0.009688 0.005800
9.23150 9.68400 11.63676 0.010499 0.001913 -0.013032
12.57981 12.02512 0.42142 0.006806 0.002221 0.001710
0.44825 12.15285 0.79894 0.007042 -0.004519 -0.000636
0.76634 12.55232 2.10255 0.001637 0.004560 -0.004603
13.20569 12.85884 2.99122 0.003563 -0.005764 0.006912
11.87229 12.83802 2.55939 0.001523 0.005607 -0.002165
11.55389 12.40778 1.28754 -0.002196 -0.001303 0.001547
12.55196 12.38087 5.28615 -0.012679 0.002800 -0.006846
12.60462 13.09892 6.56495 -0.000001 -0.007823 -0.004505
0.18803 0.48070 6.49741 -0.003252 -0.006664 0.008979
0.67315 0.52744 5.07393 0.005114 0.000476 0.001067
0.60665 1.17401 7.63010 0.001099 0.009098 0.000452
13.30686 0.97234 8.77888 0.001736 -0.004548 -0.003771
12.14436 0.20679 8.75712 -0.004365 -0.000064 -0.001341
11.78039 12.95896 7.67002 0.001556 0.003853 -0.004481
11.45238 0.31126 10.05403 -0.008873 0.001324 -0.002637
0.04011 1.49866 10.19204 0.003751 -0.000348 0.004651
11.91416 1.48378 12.20934 0.005061 0.006729 -0.007359
10.56360 1.49856 12.60562 0.004791 -0.007471 -0.002679
10.19698 1.94726 0.40288 -0.011721 -0.004067 -0.010197
11.16713 2.41337 1.29133 -0.001837 0.001288 -0.007114
12.51321 2.37462 0.91965 0.002482 -0.000432 0.001874
12.88799 1.90232 13.13526 0.000931 -0.003951 0.008652
9.77132 3.41260 3.05187 -0.004078 -0.000478 0.004546
8.82152 4.06100 2.25509 0.006153 -0.008198 -0.008238
7.75826 4.74423 2.85244 0.004795 0.001604 -0.003237
7.63336 4.78500 4.23953 -0.021037 -0.005200 0.001793
8.57782 4.11906 5.03347 0.007433 0.003616 -0.001792
9.63543 3.43362 4.44845 -0.000252 -0.004013 0.001235
5.39838 5.41207 5.40984 -0.005336 -0.005054 0.006157
5.12174 6.55453 6.35666 0.000316 0.006822 0.003047
6.23139 7.40843 6.34591 0.003187 -0.002206 -0.007101
7.17845 6.91442 5.32270 0.003585 0.016799 0.006397
6.37499 8.49444 7.20670 -0.011588 -0.005777 0.004379
5.30320 8.70663 8.06232 -0.004213 0.000617 -0.001788
4.14967 7.92065 8.02588 0.004660 -0.010970 -0.003623
4.02723 6.81120 7.18460 0.002003 -0.001745 -0.007944
3.14715 8.54978 8.93395 -0.015813 -0.018557 -0.001775
5.10317 9.81251 9.02942 0.003924 -0.007843 -0.004098
3.04183 10.84503 10.00084 0.003286 -0.004707 0.001728
1.67755 11.00254 9.73193 0.015099 -0.013550 -0.004414
1.01290 12.17503 10.08211 0.002820 -0.011141 -0.001254
1.71975 13.25379 10.62066 -0.013439 0.018234 0.003280
3.04975 13.05368 11.00573 -0.010128 0.001591 -0.005395
3.70344 11.85433 10.72242 -0.002248 -0.001710 0.000947
1.50501 3.63707 10.02516 -0.003787 0.001275 -0.007594
0.09932 3.07381 10.19216 0.001957 0.004941 -0.006065
12.56980 3.60931 9.21146 -0.002283 -0.001836 0.005646
12.96319 4.32740 8.13320 -0.009920 -0.008843 0.004620
0.90030 4.54495 7.84551 0.008038 -0.000630 0.001431
1.86219 4.18750 8.72647 0.003625 -0.006207 -0.007035
11.08002 5.90376 7.93598 -0.001294 0.004671 -0.001343
10.87231 7.03334 7.02342 0.002335 -0.008531 0.002678
11.51311 6.74870 5.80845 -0.002754 0.004225 0.001463
12.29496 5.49928 5.98908 -0.001727 0.006604 0.001625
11.38813 7.57728 4.69561 -0.005208 -0.006799 0.007086
10.63149 8.72446 4.91377 -0.000345 -0.006380 0.002377
10.10988 9.05459 6.16671 0.001911 -0.001955 -0.002644
10.18993 8.21667 7.26712 0.005482 -0.008250 -0.010591
9.33185 10.30287 6.04392 -0.004517 0.001832 0.013223
10.09868 9.71010 3.93691 0.003077 0.001365 -0.002278
8.61900 11.74133 4.16225 0.001325 -0.001433 -0.007502
7.82598 11.63489 3.01571 -0.000148 -0.009626 0.002712
7.04243 12.71191 2.60026 0.006923 0.011004 0.004209
7.05566 0.36282 3.34393 0.002345 0.001068 0.007380
7.89290 0.48201 4.45953 -0.002094 0.005857 -0.008472
8.67481 12.95270 4.86359 -0.007053 0.006395 0.006488
5.60488 1.72690 1.95118 0.003209 0.005007 0.005869
4.42413 2.46510 2.07087 -0.011387 0.005734 0.011831
3.76865 2.87809 0.91375 0.003571 0.002004 -0.001464
4.27282 2.55022 13.12203 -0.008763 -0.002013 0.005538
5.44986 1.80797 13.02711 -0.004072 -0.000202 -0.000015
6.13540 1.40263 0.70103 0.010241 -0.010947 -0.012761
12.07869 6.89605 10.96465 0.001154 -0.014559 0.003220
3.39214 8.55175 1.85509 -0.001750 0.003614 0.009089
6.18982 2.16255 8.85325 0.009806 0.024103 0.013948
8.41894 7.48140 12.33516 -0.003720 -0.002013 0.005139
13.38506 13.07526 4.38940 -0.002389 -0.001263 0.008895
12.27352 1.06482 10.89336 -0.004492 -0.003234 -0.007355
6.71083 5.66274 4.90175 -0.009659 0.020284 0.014555
3.74614 9.72024 9.46637 0.005146 -0.001522 -0.004524
12.04334 5.06629 7.33625 -0.006167 -0.000294 0.005503
9.30678 10.61837 4.68155 -0.000076 -0.000413 0.015258
3.80140 11.18034 6.72343 -0.001604 -0.015158 -0.004245
12.20538 4.88268 12.12732 0.001787 -0.000074 0.002779
12.53541 8.99967 10.08351 -0.002217 0.005191 -0.011914
3.08943 6.30910 2.48353 0.002945 -0.002690 -0.000355
3.31874 10.54117 0.60667 -0.000401 -0.004303 -0.004953
12.25738 11.52536 12.63756 0.000740 0.002482 -0.017391
7.75571 1.06498 10.22006 -0.006053 -0.001389 -0.001574
4.81687 3.83984 7.97225 -0.002923 0.000861 -0.010016
9.76750 5.78697 13.27423 0.011084 0.004372 0.011311
6.51780 8.45813 11.34199 0.001206 0.007171 0.005605
10.91707 2.79498 2.60164 0.004202 0.000930 0.008787
11.94136 11.34777 5.04651 0.002732 -0.002627 0.000051
1.50688 1.25870 4.57177 0.002797 0.003570 -0.004307
10.34829 13.37628 10.30953 -0.007837 -0.002341 0.006262
2.28363 3.69071 10.98353 0.007569 -0.002563 0.007479
1.22327 1.00684 10.82799 0.008197 -0.002774 0.005166
4.69783 4.46483 5.12039 -0.008553 -0.009724 -0.007349
8.17787 7.47095 4.88908 0.009770 -0.001581 -0.006998
2.00916 8.14881 9.14987 0.001769 -0.000766 -0.001226
5.91454 10.65599 9.36281 -0.002415 0.005033 0.004708
6.24104 1.44358 3.14710 0.003121 0.005309 0.010635
10.53002 5.69612 9.01649 0.006454 -0.001641 -0.007511
13.03736 4.93357 5.20600 -0.001575 -0.002952 -0.001774
8.77593 10.91962 6.94986 0.007085 -0.007109 -0.013674
10.24260 9.73215 2.72947 0.001416 -0.001999 -0.011750
1.35577 9.94192 11.91710 -0.002883 -0.008292 -0.001870
1.05547 5.30705 0.49926 -0.001178 0.003311 0.002128
5.23042 10.41955 2.41456 -0.000514 0.000809 0.008966
5.40088 11.69195 4.54281 -0.001669 -0.003132 0.002739
2.22008 9.30625 6.20599 -0.000638 0.005694 0.003269
2.06270 8.02254 4.08133 0.001222 0.008217 0.006459
6.51411 11.65022 6.72197 0.010552 -0.009697 -0.004668
7.52962 0.10325 7.74016 -0.000216 -0.000273 0.002482
3.61445 1.73923 8.50639 -0.001901 -0.002277 -0.002302
2.59325 13.23306 7.49097 -0.013348 -0.004868 -0.001374
5.39878 6.22357 9.65725 0.003257 -0.005664 -0.002523
8.93231 3.32682 11.88129 -0.002444 0.005533 0.007092
10.28261 7.74666 0.77264 0.002586 0.002090 0.003717
12.01975 9.48925 0.85585 0.009520 0.006049 0.004796
10.16966 11.51930 11.01428 0.003020 0.003930 -0.013752
8.43755 9.76564 10.89561 0.003408 0.000896 -0.007310
1.24533 11.88759 0.10455 0.003745 0.000399 -0.000143
1.80811 12.58176 2.42341 0.000146 0.000417 0.000687
11.07508 13.13500 3.24022 -0.002841 0.000068 0.001026
10.51471 12.34033 0.96901 -0.001097 0.002630 -0.004901
1.47087 1.83630 7.59855 -0.002442 -0.007701 -0.000747
10.91927 12.28877 7.70324 0.003576 0.004245 -0.001384
9.79741 1.12436 11.92893 -0.002892 0.004643 -0.001081
9.14815 1.91063 0.69557 -0.006586 0.001414 0.003512
13.27094 2.69184 1.63787 0.003624 0.001075 -0.000855
0.47625 1.85994 12.88367 -0.005747 0.001232 -0.002135
8.94770 4.09831 1.17654 -0.003356 0.002847 -0.009788
7.04056 5.28070 2.23039 -0.008053 0.005922 -0.001803
8.49174 4.16389 6.12155 -0.001841 0.000100 0.000408
10.38589 2.92708 5.05721 0.001405 -0.000235 0.001502
7.24757 9.14744 7.21479 0.000729 -0.007678 -0.005893
3.13294 6.19165 7.16928 -0.000144 0.006800 0.001440
1.10040 10.20166 9.27691 -0.008197 -0.002209 -0.000189
13.41483 12.20083 9.92129 -0.017852 0.004036 -0.000010
3.58159 0.31800 11.51748 0.005076 -0.000038 0.005835
4.74348 11.73356 11.01249 0.002299 -0.001506 -0.000151
13.24938 3.37864 11.20417 0.002480 0.000682 -0.001647
11.51332 3.44629 9.42221 0.010437 0.004293 0.000302
1.16818 5.02813 6.90575 0.002544 -0.001724 -0.007778
2.91503 4.39584 8.53868 -0.004733 -0.004549 -0.002631
11.81942 7.32776 3.72552 -0.004424 0.002655 -0.000077
9.74094 8.46125 8.22992 -0.003007 -0.002077 0.007351
7.79642 10.69521 2.46484 -0.001029 -0.000972 -0.003159
6.38845 12.60036 1.73705 -0.003771 0.000375 -0.006551
7.88624 1.41992 5.01148 0.001555 -0.001773 -0.001926
9.30244 13.04219 5.74780 0.003863 0.002034 0.004028
4.05206 2.71971 3.06457 0.007945 0.002047 -0.003676
2.85564 3.46923 1.00276 0.001647 0.000400 0.005588
5.85291 1.52537 12.05444 -0.002333 -0.002665 -0.003834
7.06724 0.84557 0.61152 -0.003695 0.001646 -0.001114
11.29624 6.63874 10.35442 -0.002169 -0.004415 -0.003553
3.74413 2.87567 12.22798 -0.003055 -0.003610 0.006809
-----------------------------------------------------------------------------------
total drift: -0.013325 -0.046316 0.054403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6445324910 eV
energy without entropy= -1428.6931950030 energy(sigma->0) = -1428.66075333
d Force = 0.3469963E-03[ 0.225E-03, 0.469E-03] d Energy = 0.3710589E-03-0.241E-04
d Force =-0.3353309E+00[-0.335E+00,-0.336E+00] d Ewald =-0.3353323E+00 0.142E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000371 1 .order -0.000347 -0.000469 -0.000225
(g-gl).g = 0.196E-02 g.g = 0.187E-02 gl.gl = 0.218E-02
g(Force) = 0.187E-02 g(Stress)= 0.000E+00 ortho = 0.391E-04
gamma = 0.89635
trial = 0.24590
opt step = 0.47192 (harmonic = 0.47192) maximal distance =0.00195893
next E = -1428.644612 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1154836E-04 (-0.1138607E-01)
number of electron 692.0000099 magnetization
augmentation part 29.5100671 magnetization
free energy = -0.142864452234E+04 energy without entropy= -0.142869321889E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1929369E-03 (-0.2425435E-03)
number of electron 692.0000099 magnetization
augmentation part 29.5101198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9604
0.9604
free energy = -0.142864471528E+04 energy without entropy= -0.142869338842E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1266313E-04 (-0.5934572E-05)
number of electron 692.0000099 magnetization
augmentation part 29.5101051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
0.9585 2.0399
free energy = -0.142864470261E+04 energy without entropy= -0.142869339750E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.3731548E-06 (-0.3369691E-05)
number of electron 692.0000099 magnetization
augmentation part 29.5101051 magnetization
free energy = -0.142864470299E+04 energy without entropy= -0.142869335409E+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 -55.2468 3 -55.2640 4 -57.1710 5 -55.1111
6 -55.3149 7 -55.3309 8 -55.2152 9 -57.2535 10 -57.2749
11 -55.3636 12 -54.4494 13 -54.3289 14 -55.8795 15 -54.3810
16 -54.4999 17 -55.6864 18 -54.2633 19 -54.3660 20 -55.4108
21 -54.4194 22 -54.2571 23 -57.4338 24 -55.5399 25 -55.5342
26 -57.4701 27 -55.4378 28 -55.5432 29 -55.5117 30 -55.3608
31 -57.4104 32 -57.4553 33 -55.3284 34 -54.1358 35 -54.0837
36 -55.4454 37 -53.8948 38 -54.1544 39 -55.5888 40 -54.1539
41 -54.3225 42 -55.2709 43 -54.2839 44 -54.1440 45 -57.3191
46 -55.3480 47 -55.4282 48 -57.3124 49 -55.2970 50 -55.4974
51 -55.2703 52 -55.2176 53 -56.9547 54 -57.5088 55 -55.3857
56 -54.2161 57 -54.3044 58 -55.7149 59 -54.1898 60 -54.2877
61 -55.9922 62 -54.3994 63 -54.5723 64 -55.4175 65 -54.6761
66 -54.5185 67 -57.2317 68 -55.4051 69 -55.4001 70 -57.2876
71 -55.2418 72 -55.3439 73 -55.3952 74 -55.3258 75 -57.3319
76 -57.1794 77 -55.3233 78 -54.1865 79 -54.2382 80 -55.7624
81 -54.1503 82 -54.2003 83 -56.4658 84 -55.0534 85 -55.0465
86 -56.0604 87 -55.1939 88 -54.6332 89 -57.8854 90 -55.6130
91 -55.6174 92 -57.7309 93 -55.4243 94 -55.4524 95 -55.4346
96 -55.4132 97 -57.3598 98 -57.3036 99 -55.4551 100 -54.5546
101 -54.4410 102 -55.8787 103 -54.3271 104 -54.5317 105 -55.4727
106 -53.8022 107 -53.8643 108 -53.6610 109 -53.9891 110 -54.0593
111 -70.2741 112 -70.6315 113 -70.9183 114 -70.8830 115 -70.6992
116 -70.5766 117 -70.6066 118 -70.7037 119 -71.2003 120 -70.8068
121 -77.2714 122 -75.8476 123 -75.8162 124 -75.9541 125 -76.0109
126 -76.8731 127 -76.1051 128 -76.1908 129 -76.1499 130 -76.1599
131 -77.3099 132 -76.0957 133 -75.9482 134 -75.5342 135 -75.7677
136 -77.1922 137 -75.8601 138 -76.0200 139 -76.0127 140 -75.8872
141 -77.1430 142 -76.7041 143 -76.4552 144 -76.0723 145 -75.9934
146 -37.9661 147 -38.1213 148 -37.6347 149 -37.6401 150 -37.7638
151 -37.7761 152 -37.4782 153 -37.5204 154 -37.7586 155 -37.6603
156 -38.4094 157 -38.2200 158 -37.2944 159 -37.4195 160 -36.9723
161 -37.2949 162 -37.3440 163 -37.4346 164 -37.5874 165 -37.4547
166 -38.3003 167 -38.1316 168 -37.2473 169 -37.7267 170 -37.4185
171 -37.4449 172 -37.6382 173 -37.7353 174 -38.0386 175 -37.8709
176 -38.1767 177 -38.2694 178 -37.2810 179 -37.6944 180 -37.3859
181 -37.2146 182 -37.8880 183 -38.1206 184 -38.1962 185 -37.7472
186 -38.3400 187 -38.3702 188 -37.7144 189 -37.7578 190 -37.6091
191 -37.8279 192 -36.8927 193 -37.0571 194 -37.3401 195 -37.5827
196 -39.8492 197 -36.8153
E-fermi : -0.4032 XC(G=0): -7.3467 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9935 2.00000
2 -22.6716 2.00000
3 -22.6652 2.00000
4 -22.6287 2.00000
5 -22.6197 2.00000
6 -22.5813 2.00000
7 -22.5652 2.00000
8 -22.5371 2.00000
9 -22.4724 2.00000
10 -22.4458 2.00000
11 -22.4066 2.00000
12 -22.3990 2.00000
13 -22.3507 2.00000
14 -22.2967 2.00000
15 -22.2270 2.00000
16 -22.1033 2.00000
17 -22.0917 2.00000
18 -21.9803 2.00000
19 -21.9343 2.00000
20 -21.9023 2.00000
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22 -21.8648 2.00000
23 -21.7965 2.00000
24 -21.7423 2.00000
25 -21.5086 2.00000
26 -20.2805 2.00000
27 -19.9588 2.00000
28 -19.8952 2.00000
29 -19.8777 2.00000
30 -19.7754 2.00000
31 -19.7401 2.00000
32 -19.7348 2.00000
33 -19.6940 2.00000
34 -19.6509 2.00000
35 -19.3853 2.00000
36 -18.1663 2.00000
37 -18.1048 2.00000
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39 -17.9315 2.00000
40 -17.7588 2.00000
41 -17.2854 2.00000
42 -17.1369 2.00000
43 -17.1212 2.00000
44 -16.9801 2.00000
45 -16.9103 2.00000
46 -16.8517 2.00000
47 -16.7696 2.00000
48 -16.6931 2.00000
49 -16.5967 2.00000
50 -16.4086 2.00000
51 -16.0240 2.00000
52 -15.9590 2.00000
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55 -15.6283 2.00000
56 -15.3683 2.00000
57 -15.2766 2.00000
58 -15.2531 2.00000
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60 -15.0151 2.00000
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62 -14.7866 2.00000
63 -14.7554 2.00000
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67 -14.2930 2.00000
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69 -14.2009 2.00000
70 -14.1803 2.00000
71 -14.0926 2.00000
72 -14.0322 2.00000
73 -13.9938 2.00000
74 -13.9754 2.00000
75 -13.9322 2.00000
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78 -13.6485 2.00000
79 -13.4952 2.00000
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86 -12.5718 2.00000
87 -12.5458 2.00000
88 -12.5079 2.00000
89 -12.4508 2.00000
90 -12.2903 2.00000
91 -12.1758 2.00000
92 -12.0046 2.00000
93 -11.9724 2.00000
94 -11.7494 2.00000
95 -11.6985 2.00000
96 -11.6256 2.00000
97 -11.4670 2.00000
98 -11.4548 2.00000
99 -11.3263 2.00000
100 -11.2144 2.00000
101 -11.1700 2.00000
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103 -11.0460 2.00000
104 -10.9953 2.00000
105 -10.9815 2.00000
106 -10.9005 2.00000
107 -10.8363 2.00000
108 -10.6932 2.00000
109 -10.6560 2.00000
110 -10.5733 2.00000
111 -10.5506 2.00000
112 -10.5350 2.00000
113 -10.4238 2.00000
114 -10.3808 2.00000
115 -10.3422 2.00000
116 -10.2712 2.00000
117 -10.2671 2.00000
118 -10.2076 2.00000
119 -10.1877 2.00000
120 -10.1097 2.00000
121 -10.0571 2.00000
122 -10.0066 2.00000
123 -9.9206 2.00000
124 -9.8016 2.00000
125 -9.7134 2.00000
126 -9.5760 2.00000
127 -9.4751 2.00000
128 -9.4196 2.00000
129 -9.3305 2.00000
130 -9.2210 2.00000
131 -9.1770 2.00000
132 -9.1176 2.00000
133 -9.1021 2.00000
134 -9.0444 2.00000
135 -8.9538 2.00000
136 -8.8629 2.00000
137 -8.8200 2.00000
138 -8.8021 2.00000
139 -8.7911 2.00000
140 -8.7109 2.00000
141 -8.7014 2.00000
142 -8.4692 2.00000
143 -8.4043 2.00000
144 -8.3537 2.00000
145 -8.2870 2.00000
146 -8.1428 2.00000
147 -8.1080 2.00000
148 -8.0789 2.00000
149 -8.0117 2.00000
150 -7.9015 2.00000
151 -7.8662 2.00000
152 -7.8484 2.00000
153 -7.8001 2.00000
154 -7.7835 2.00000
155 -7.7124 2.00000
156 -7.6744 2.00000
157 -7.6289 2.00000
158 -7.5770 2.00000
159 -7.5307 2.00000
160 -7.4264 2.00000
161 -7.3930 2.00000
162 -7.3455 2.00000
163 -7.2986 2.00000
164 -7.2161 2.00000
165 -7.1957 2.00000
166 -7.1584 2.00000
167 -7.1436 2.00000
168 -7.1224 2.00000
169 -7.1183 2.00000
170 -7.1026 2.00000
171 -7.0560 2.00000
172 -7.0330 2.00000
173 -7.0227 2.00000
174 -7.0055 2.00000
175 -6.9648 2.00000
176 -6.9363 2.00000
177 -6.9146 2.00000
178 -6.8910 2.00000
179 -6.8563 2.00000
180 -6.8235 2.00000
181 -6.8161 2.00000
182 -6.7989 2.00000
183 -6.7502 2.00000
184 -6.7411 2.00000
185 -6.6905 2.00000
186 -6.6863 2.00000
187 -6.6630 2.00000
188 -6.6364 2.00000
189 -6.5897 2.00000
190 -6.5717 2.00000
191 -6.5237 2.00000
192 -6.4804 2.00000
193 -6.4613 2.00000
194 -6.4401 2.00000
195 -6.3994 2.00000
196 -6.3847 2.00000
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198 -6.3585 2.00000
199 -6.3376 2.00000
200 -6.2963 2.00000
201 -6.2717 2.00000
202 -6.2258 2.00000
203 -6.1957 2.00000
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206 -6.1276 2.00000
207 -6.1080 2.00000
208 -6.1005 2.00000
209 -6.0529 2.00000
210 -6.0255 2.00000
211 -6.0052 2.00000
212 -5.9946 2.00000
213 -5.9537 2.00000
214 -5.9437 2.00000
215 -5.9203 2.00000
216 -5.9080 2.00000
217 -5.8915 2.00000
218 -5.8692 2.00000
219 -5.8528 2.00000
220 -5.8295 2.00000
221 -5.7975 2.00000
222 -5.7703 2.00000
223 -5.7536 2.00000
224 -5.7139 2.00000
225 -5.6897 2.00000
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230 -5.5518 2.00000
231 -5.5335 2.00000
232 -5.5173 2.00000
233 -5.5163 2.00000
234 -5.4620 2.00000
235 -5.4496 2.00000
236 -5.4024 2.00000
237 -5.3792 2.00000
238 -5.3584 2.00000
239 -5.3264 2.00000
240 -5.3095 2.00000
241 -5.2866 2.00000
242 -5.2589 2.00000
243 -5.2414 2.00000
244 -5.2043 2.00000
245 -5.1913 2.00000
246 -5.1782 2.00000
247 -5.1215 2.00000
248 -5.1054 2.00000
249 -5.0929 2.00000
250 -5.0825 2.00000
251 -5.0579 2.00000
252 -5.0125 2.00000
253 -4.9795 2.00000
254 -4.9636 2.00000
255 -4.9429 2.00000
256 -4.9219 2.00000
257 -4.8555 2.00000
258 -4.8434 2.00000
259 -4.8161 2.00000
260 -4.7845 2.00000
261 -4.7705 2.00000
262 -4.7407 2.00000
263 -4.6962 2.00000
264 -4.6435 2.00000
265 -4.6312 2.00000
266 -4.5632 2.00000
267 -4.4915 2.00000
268 -4.3996 2.00000
269 -4.3435 2.00000
270 -4.3185 2.00000
271 -4.3000 2.00000
272 -4.1489 2.00000
273 -4.1443 2.00000
274 -4.1125 2.00000
275 -4.0806 2.00000
276 -3.9938 2.00000
277 -3.9920 2.00000
278 -3.8665 2.00000
279 -3.8139 2.00000
280 -3.7094 2.00000
281 -3.6065 2.00000
282 -3.5640 2.00000
283 -3.4567 2.00000
284 -3.4490 2.00000
285 -3.4221 2.00000
286 -3.4107 2.00000
287 -3.2703 2.00000
288 -3.1384 2.00000
289 -3.0605 2.00000
290 -2.9856 2.00000
291 -2.9346 2.00000
292 -2.9099 2.00000
293 -2.8717 2.00000
294 -2.8689 2.00000
295 -2.8479 2.00000
296 -2.8121 2.00000
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299 -2.7462 2.00000
300 -2.6825 2.00000
301 -2.6417 2.00000
302 -2.6321 2.00000
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304 -2.5657 2.00000
305 -2.5161 2.00000
306 -2.4952 2.00000
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308 -2.3917 2.00000
309 -2.3804 2.00000
310 -2.3767 2.00000
311 -2.3589 2.00000
312 -2.3249 2.00000
313 -2.3051 2.00000
314 -2.2914 2.00000
315 -2.2385 2.00000
316 -2.2223 2.00000
317 -2.1869 2.00000
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319 -1.9924 2.00000
320 -1.9419 2.00000
321 -1.8961 2.00000
322 -1.8692 2.00000
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324 -1.8191 2.00000
325 -1.8089 2.00000
326 -1.7949 2.00000
327 -1.7798 2.00000
328 -1.7497 2.00000
329 -1.6935 2.00000
330 -1.6470 2.00000
331 -1.6427 2.00000
332 -1.5659 2.00000
333 -1.5563 2.00000
334 -1.5100 2.00000
335 -1.5007 2.00000
336 -1.4739 2.00000
337 -1.4579 2.00000
338 -1.4131 2.00000
339 -1.3942 2.00000
340 -1.3222 2.00000
341 -1.2133 2.00000
342 -0.9025 2.00236
343 -0.7311 2.04252
344 -0.6518 2.07082
345 -0.5620 1.97703
346 -0.5397 1.90728
347 0.4850 -0.00000
348 0.5900 -0.00000
349 0.7858 -0.00000
350 0.8447 -0.00000
351 1.0193 -0.00000
352 1.1473 -0.00000
353 1.5995 -0.00000
354 1.6231 -0.00000
355 1.7682 -0.00000
356 1.7924 -0.00000
357 1.8420 -0.00000
358 1.9098 -0.00000
359 1.9209 -0.00000
360 2.1146 -0.00000
361 2.1753 -0.00000
362 2.6806 -0.00000
363 2.9223 -0.00000
364 3.0174 -0.00000
365 3.0278 -0.00000
366 3.0769 -0.00000
367 3.1699 -0.00000
368 3.1868 -0.00000
369 3.2271 -0.00000
370 3.3011 -0.00000
371 3.3148 -0.00000
372 3.3553 -0.00000
373 3.3827 -0.00000
374 3.4769 -0.00000
375 3.5444 -0.00000
376 3.5495 -0.00000
377 3.5859 -0.00000
378 3.6105 -0.00000
379 3.6870 -0.00000
380 3.7754 -0.00000
381 3.8134 -0.00000
382 3.9904 -0.00000
383 4.0676 -0.00000
384 4.1708 -0.00000
385 4.3960 -0.00000
386 4.5634 -0.00000
387 4.6090 -0.00000
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389 4.6573 -0.00000
390 4.6740 -0.00000
391 4.7259 -0.00000
392 4.7589 -0.00000
393 4.8036 -0.00000
394 4.8262 -0.00000
395 4.8664 -0.00000
396 4.9385 0.00000
397 4.9577 0.00000
398 4.9842 0.00000
399 5.0067 0.00000
400 5.0285 0.00000
401 5.0414 0.00000
402 5.0918 0.00000
403 5.1030 0.00000
404 5.1344 0.00000
405 5.2182 0.00000
406 5.2484 0.00000
407 5.3687 0.00000
408 5.4088 0.00000
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441 7.0008 0.00000
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443 7.0770 0.00000
444 7.1341 0.00000
445 7.1454 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
-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 -4.355 -0.454 -0.031 -0.310 -0.106 -0.003 -0.069
-4.355 2.231 0.287 0.053 0.238 0.067 0.003 0.045
-0.454 0.287 1.889 -0.198 0.246 0.204 -0.039 0.035
-0.031 0.053 -0.198 1.399 0.210 -0.039 0.119 0.027
-0.310 0.238 0.246 0.210 1.523 0.034 0.028 0.130
-0.106 0.067 0.204 -0.039 0.034 0.026 -0.006 0.006
-0.003 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 -3794.68290 179.44648 -2954.47011 -168.00705 2244.79587 1146.18880
Hartree 6037.08244 9719.51933 6532.50076 -298.60549 1144.91627 225.43736
E(xc) -2772.68081 -2774.26475 -2772.11747 1.01938 5.75747 4.93326
Local -10876.26746-18618.82919-12265.08124 493.88215 -3319.26721 -1290.82696
n-local -1259.85036 -1258.76714 -1258.03231 -8.26057 0.19011 -5.24780
augment 137.10316 139.38101 140.80947 -0.36297 2.30376 0.20368
Kinetic 11613.43293 11701.42779 11661.62748 -17.39612 -80.05026 -76.09462
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0486206 -16.2720907 -18.9490441 2.2693383 -1.3540040 4.5937194
in kB -13.0753925 -10.6123995 -12.3582661 1.4800265 -0.8830599 2.9959510
external PRESSURE = -12.0153527 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.508E+02 -.119E+02 -.778E+02 0.543E+02 0.131E+02 0.800E+02 -.352E+01 -.116E+01 -.227E+01 0.360E-03 -.382E-02 0.171E-02
-.576E+02 0.719E+02 -.962E+02 0.581E+02 -.726E+02 0.968E+02 -.503E+00 0.638E+00 -.587E+00 0.493E-03 -.154E-02 0.867E-03
-.534E+02 -.244E+02 -.194E+02 0.540E+02 0.254E+02 0.192E+02 -.586E+00 -.107E+01 0.229E+00 0.133E-02 -.182E-02 0.226E-04
-.313E+02 -.256E+01 -.512E+01 0.349E+02 0.343E+01 0.774E+01 -.356E+01 -.859E+00 -.262E+01 0.275E-02 -.299E-02 0.136E-02
-.558E+02 -.757E+02 -.359E+01 0.560E+02 0.790E+02 0.190E+01 -.149E+00 -.336E+01 0.169E+01 0.136E-02 -.834E-03 -.322E-03
-.608E+02 -.695E+01 0.394E+01 0.603E+02 0.742E+01 -.510E+01 0.518E+00 -.465E+00 0.116E+01 0.854E-03 -.765E-03 0.697E-03
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-.100E+02 0.714E+02 0.288E+02 0.751E+01 -.722E+02 -.323E+02 0.249E+01 0.836E+00 0.348E+01 -.220E-03 -.825E-03 0.122E-02
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0.973E+02 -.630E+02 0.128E+03 -.982E+02 0.639E+02 -.129E+03 0.898E+00 -.924E+00 0.109E+01 -.151E-02 -.218E-02 -.576E-03
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0.721E+02 0.630E+02 0.137E+02 -.742E+02 -.638E+02 -.140E+02 0.207E+01 0.800E+00 0.316E+00 0.190E-02 -.109E-02 -.777E-03
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0.835E+02 0.468E+02 0.162E+03 -.845E+02 -.477E+02 -.163E+03 0.990E+00 0.844E+00 0.174E+01 -.150E-02 0.427E-02 0.229E-02
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0.113E+03 -.496E+02 -.866E+02 -.115E+03 0.506E+02 0.885E+02 0.183E+01 -.100E+01 -.191E+01 0.437E-02 -.173E-02 -.271E-04
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-----------------------------------------------------------------------------------------------
0.105E+02 0.409E+01 0.597E+02 0.250E-12 -.160E-12 -.522E-12 -.104E+02 -.412E+01 -.597E+02 -.359E-01 -.169E-01 -.272E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62230 6.00754 11.88364 -0.005498 0.017351 -0.009217
0.31048 6.71567 12.48466 0.002376 -0.004304 -0.000987
0.39400 7.98796 11.90021 0.007254 -0.008869 0.006851
12.78518 8.09508 10.86828 -0.004355 0.008197 0.003431
1.31408 8.93649 12.33178 0.006582 0.002774 -0.000432
2.12423 8.52965 13.38551 -0.003821 0.002398 0.002615
2.05006 7.25055 0.48513 0.006142 0.004262 0.002440
1.14850 6.29127 0.03962 0.005865 -0.005540 0.016067
2.89379 7.23204 1.70767 -0.003386 -0.003872 -0.000810
3.01337 9.36834 0.75399 0.002768 0.002408 0.002329
3.65576 9.13765 3.12465 -0.004613 -0.000496 -0.002806
4.59548 10.15782 3.25859 -0.004905 0.003495 0.003936
4.68676 10.87563 4.45270 0.008967 0.004256 -0.005328
3.83291 10.55096 5.50471 0.001364 0.006321 0.000613
2.89731 9.51667 5.37785 -0.015887 -0.014304 0.002625
2.80811 8.81027 4.19255 0.007043 0.004609 -0.016736
4.48153 12.35500 7.02195 -0.005665 0.017552 0.011031
5.86932 12.45649 7.06359 0.004574 -0.016855 -0.004132
6.44692 0.04611 7.64368 0.004109 0.007772 -0.005155
5.63254 1.05267 8.16442 0.012587 -0.000255 0.014024
4.24039 0.95868 8.08052 0.023028 0.008651 -0.003685
3.67079 13.37612 7.50437 -0.007779 0.012399 0.004714
7.17821 2.07954 9.86880 0.014888 -0.001552 0.021642
7.30033 3.45366 10.43018 0.000674 -0.000680 0.002904
6.34921 4.26718 9.80646 0.000102 -0.007607 -0.012075
5.66542 3.46458 8.77019 -0.008016 0.029061 0.001540
6.15217 5.60334 10.14075 0.012337 0.003800 0.008077
7.02473 6.09038 11.10584 -0.006235 -0.003367 -0.005264
7.99634 5.28500 11.70553 -0.000969 0.009987 0.008887
8.15907 3.93559 11.41251 -0.008245 0.000006 -0.011080
8.85119 6.14516 12.55226 -0.011160 -0.016379 -0.014050
7.22303 7.48768 11.57360 0.006587 -0.006887 -0.012038
9.27706 8.60275 12.53047 -0.016248 0.003063 0.006694
10.26759 8.55291 0.04683 -0.002154 -0.005265 -0.008564
11.25466 9.52855 0.08229 -0.006894 -0.005455 0.019503
11.23191 10.57784 12.63822 0.011103 0.006816 -0.001980
10.20846 10.67245 11.69595 0.001698 0.015069 0.001588
9.23210 9.68390 11.63621 0.011190 0.005367 -0.016851
12.58019 12.02526 0.42126 -0.000632 0.001885 -0.000371
0.44856 12.15277 0.79907 0.006031 -0.005667 -0.007399
0.76649 12.55211 2.10258 0.000999 0.007458 0.002060
13.20569 12.85876 2.99107 0.003166 -0.006908 0.010443
11.87229 12.83797 2.55926 0.002557 0.006694 -0.003347
11.55403 12.40796 1.28732 0.006440 -0.003900 -0.002524
12.55183 12.38083 5.28610 -0.018311 -0.005805 -0.010160
12.60435 13.09887 6.56481 0.004770 -0.004447 -0.005290
0.18784 0.48052 6.49731 0.002386 -0.001968 0.010793
0.67309 0.52724 5.07387 0.004295 -0.000141 0.000449
0.60680 1.17394 7.62995 -0.014171 0.000140 0.004858
13.30666 0.97237 8.77878 0.007541 -0.005681 -0.009142
12.14412 0.20672 8.75683 0.003337 0.011274 0.010703
11.78026 12.95913 7.66990 -0.012273 -0.009291 -0.009139
11.45219 0.31148 10.05382 -0.025734 -0.007492 -0.005447
0.03998 1.49863 10.19205 0.002255 -0.001550 0.001703
11.91373 1.48389 12.20912 0.003998 0.007262 -0.006088
10.56317 1.49880 12.60538 0.004000 -0.008446 -0.002761
10.19665 1.94745 0.40270 -0.010097 -0.004947 -0.011451
11.16688 2.41337 1.29110 -0.003632 0.003765 -0.003223
12.51293 2.37463 0.91944 0.000951 -0.001447 0.001374
12.88759 1.90237 13.13506 0.002013 -0.005474 0.005220
9.77101 3.41282 3.05162 -0.002053 -0.003124 0.006657
8.82115 4.06112 2.25494 0.008331 -0.009660 -0.007783
7.75796 4.74432 2.85221 0.004221 0.001212 0.002919
7.63330 4.78496 4.23935 -0.026278 -0.000409 0.000706
8.57771 4.11904 5.03332 0.002860 0.007394 -0.001465
9.63517 3.43373 4.44827 0.001788 -0.004702 -0.005319
5.39819 5.41212 5.40955 -0.010441 -0.009768 0.006571
5.12145 6.55459 6.35649 -0.005379 0.002771 0.004049
6.23112 7.40831 6.34582 0.000141 -0.000184 -0.004633
7.17811 6.91439 5.32289 0.015029 0.015269 -0.003844
6.37466 8.49431 7.20648 -0.012553 0.002400 0.012868
5.30278 8.70664 8.06218 -0.002204 -0.006058 -0.008312
4.14922 7.92044 8.02558 0.009824 0.003886 0.006357
4.02682 6.81119 7.18458 0.002898 -0.012177 -0.019464
3.14682 8.54963 8.93369 -0.023313 -0.017338 0.003122
5.10274 9.81243 9.02921 0.007194 0.000328 -0.000689
3.04136 10.84502 10.00071 0.001429 -0.012956 -0.002951
1.67708 11.00235 9.73179 0.017897 -0.014358 -0.003985
1.01271 12.17487 10.08207 -0.006747 -0.010117 -0.002489
1.71946 13.25363 10.62062 -0.005458 0.016677 0.005387
3.04961 13.05335 11.00561 -0.018483 0.005571 -0.007102
3.70321 11.85402 10.72214 -0.003153 0.004501 0.005197
1.50549 3.63670 10.02487 -0.019432 -0.001371 -0.031585
0.09969 3.07367 10.19199 -0.006026 0.008979 0.002521
12.56989 3.60943 9.21155 0.003519 -0.004751 0.007892
12.96314 4.32721 8.13311 -0.006519 -0.008405 0.004041
0.90030 4.54463 7.84514 0.008201 -0.002454 0.004807
1.86234 4.18706 8.72597 0.002681 -0.003888 -0.011629
11.08005 5.90341 7.93618 -0.003729 0.012591 -0.008027
10.87236 7.03317 7.02342 -0.001173 -0.009609 0.010339
11.51295 6.74859 5.80847 0.005349 -0.008330 0.002109
12.29483 5.49878 5.98901 -0.009493 0.016337 0.004513
11.38817 7.57706 4.69563 -0.008674 -0.005016 0.011370
10.63154 8.72405 4.91404 -0.005711 0.006127 -0.008978
10.10991 9.05433 6.16682 -0.000087 0.002869 -0.001323
10.18992 8.21659 7.26710 0.007688 -0.017212 -0.000961
9.33192 10.30259 6.04421 -0.010255 0.009229 0.012133
10.09850 9.71000 3.93714 0.008651 -0.004587 -0.009180
8.61903 11.74135 4.16255 0.002147 -0.014258 -0.014055
7.82609 11.63479 3.01588 0.002340 -0.007005 0.008497
7.04279 12.71201 2.60061 0.001385 0.010716 -0.003604
7.05600 0.36301 3.34408 0.014094 -0.004691 0.016748
7.89347 0.48185 4.45985 -0.011147 0.014424 -0.014985
8.67510 12.95247 4.86395 -0.010306 0.008314 0.002650
5.60515 1.72706 1.95131 0.010624 -0.000306 0.007512
4.42462 2.46528 2.07111 -0.019932 0.012390 0.020295
3.76868 2.87816 0.91417 0.005460 0.001529 0.000966
4.27246 2.54999 13.12241 -0.014215 0.000559 0.001767
5.44932 1.80772 13.02717 0.004815 -0.005574 0.001617
6.13526 1.40245 0.70108 0.011192 -0.010314 -0.019068
12.07901 6.89568 10.96487 -0.000012 -0.023236 0.006294
3.39211 8.55206 1.85537 -0.001482 0.002847 0.002936
6.19003 2.16269 8.85341 0.009709 0.019445 0.011963
8.41923 7.48175 12.33525 -0.005412 -0.000633 0.003210
13.38494 13.07509 4.38932 -0.000956 -0.000200 0.008419
12.27297 1.06492 10.89314 0.005569 0.001520 -0.005821
6.71065 5.66278 4.90151 -0.012185 0.018592 0.017355
3.74557 9.72022 9.46624 0.013944 -0.006469 -0.009814
12.04319 5.06599 7.33625 -0.003823 -0.002884 0.005194
9.30671 10.61806 4.68158 -0.003166 0.003988 0.028764
3.80163 11.18054 6.72389 -0.002105 -0.018213 -0.006627
12.20575 4.88233 12.12768 -0.001163 -0.007491 0.005349
12.53568 8.99914 10.08352 0.000821 -0.000596 -0.006341
3.08930 6.30953 2.48417 0.003583 -0.004676 0.001821
3.31873 10.54128 0.60645 -0.000829 -0.010920 -0.003161
12.25767 11.52552 12.63710 0.006483 0.008463 -0.009019
7.75530 1.06500 10.22091 -0.010117 0.004364 -0.004754
4.81752 3.83997 7.97185 -0.000539 -0.000879 -0.007673
9.76762 5.78731 13.27438 0.020564 0.001884 0.018462
6.51825 8.45853 11.34144 0.002071 0.009149 0.006956
10.91681 2.79507 2.60148 0.002784 0.001538 0.006552
11.94121 11.34759 5.04654 0.006907 0.004090 0.001157
1.50687 1.25844 4.57171 0.002673 0.003300 -0.003974
10.34780 13.37657 10.30908 0.001620 0.001715 0.004921
2.28429 3.68993 10.98256 0.024856 -0.001363 0.030028
1.22301 1.00669 10.82820 0.006280 -0.005781 0.003893
4.69748 4.46484 5.12017 -0.003977 -0.004332 -0.006524
8.17772 7.47081 4.88932 0.005594 -0.002296 -0.003698
2.00881 8.14864 9.14985 0.005468 -0.000580 -0.003028
5.91422 10.65603 9.36253 -0.009915 -0.002359 0.002011
6.24187 1.44388 3.14723 -0.002511 0.010659 0.005398
10.53013 5.69584 9.01675 0.007503 -0.001534 -0.008749
13.03713 4.93314 5.20591 0.000145 -0.005515 -0.003524
8.77595 10.91953 6.95019 0.013376 -0.014147 -0.022383
10.24242 9.73214 2.72961 0.001530 -0.003333 -0.006826
1.35598 9.94163 11.91706 -0.003550 -0.007715 -0.002610
1.05550 5.30708 0.50013 -0.001087 0.006635 0.000363
5.23052 10.41973 2.41482 0.001436 0.002233 0.007223
5.40094 11.69202 4.54321 0.001606 0.000216 0.002688
2.21985 9.30680 6.20590 -0.003061 0.004798 0.005288
2.06230 8.02313 4.08119 0.004402 0.011664 0.007235
6.51426 11.65031 6.72233 0.009690 -0.007415 -0.004062
7.52997 0.10357 7.74039 -0.002124 -0.001662 0.002364
3.61497 1.73975 8.50630 -0.005073 -0.000704 -0.000893
2.59366 13.23324 7.49113 -0.013976 -0.004627 -0.001771
5.39922 6.22376 9.65676 0.003741 -0.005766 -0.002588
8.93207 3.32694 11.88212 -0.005225 0.007551 0.005207
10.28244 7.74725 0.77286 0.002904 0.003951 0.002711
12.01957 9.48997 0.85595 0.009234 0.005958 0.004531
10.17055 11.51904 11.01344 0.002614 0.001870 -0.012767
8.43848 9.76538 10.89463 0.003603 0.000676 -0.005900
1.24563 11.88760 0.10474 0.005719 -0.000533 -0.001502
1.80815 12.58160 2.42375 0.000383 0.000059 0.000101
11.07505 13.13506 3.23999 -0.002766 -0.000213 0.001403
10.51507 12.34055 0.96858 -0.005889 0.002532 -0.006046
1.47092 1.83601 7.59850 0.002861 -0.003860 -0.001648
10.91883 12.28893 7.70305 0.009740 0.008840 -0.001234
9.79695 1.12464 11.92862 -0.001938 0.005124 -0.000102
9.14789 1.91083 0.69547 -0.008297 0.001522 0.003944
13.27063 2.69165 1.63765 0.005520 0.002155 0.000867
0.47584 1.85979 12.88340 -0.005824 0.001452 -0.001687
8.94737 4.09836 1.17656 -0.003083 0.003078 -0.015920
7.04024 5.28082 2.23028 -0.008946 0.006488 -0.002356
8.49155 4.16401 6.12132 -0.001649 -0.000333 0.002236
10.38558 2.92722 5.05686 0.004951 -0.002662 0.004115
7.24728 9.14741 7.21469 -0.001638 -0.009978 -0.006283
3.13243 6.19166 7.16908 0.002367 0.008075 0.001613
1.10001 10.20128 9.27687 -0.007836 0.000106 0.000783
13.41458 12.20076 9.92130 -0.016542 0.004124 0.000307
3.58111 0.31781 11.51736 0.008021 0.000293 0.007007
4.74317 11.73320 11.01227 0.003754 -0.002279 -0.000337
13.24998 3.37877 11.20427 0.004247 -0.001714 -0.008354
11.51351 3.44656 9.42250 0.007756 0.003691 0.001286
1.16803 5.02769 6.90528 0.002888 -0.001754 -0.007844
2.91523 4.39517 8.53785 -0.006333 -0.004688 -0.002214
11.81923 7.32771 3.72560 -0.001752 0.000801 -0.005058
9.74107 8.46103 8.23007 -0.002503 -0.001808 0.005040
7.79656 10.69499 2.46514 -0.001474 0.001185 -0.002953
6.38887 12.60064 1.73726 -0.003043 0.000149 -0.005245
7.88687 1.41993 5.01169 0.002253 -0.004616 -0.002512
9.30262 13.04178 5.74797 0.008158 0.002807 0.010256
4.05284 2.72035 3.06505 0.010395 0.000081 -0.009834
2.85584 3.46955 1.00345 0.002012 -0.000447 0.005527
5.85221 1.52496 12.05432 -0.004462 -0.001613 0.000630
7.06717 0.84537 0.61116 -0.006946 0.003310 0.000017
11.29661 6.63801 10.35455 0.000899 -0.002085 -0.001740
3.74336 2.87519 12.22845 -0.001716 -0.003755 0.008188
-----------------------------------------------------------------------------------
total drift: -0.010465 -0.048144 0.049310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6447029878 eV
energy without entropy= -1428.6933540934 energy(sigma->0) = -1428.66092002
d Force = 0.1255011E-03[ 0.444E-04, 0.207E-03] d Energy = 0.1704967E-03-0.450E-04
d Force =-0.3074573E+00[-0.307E+00,-0.308E+00] d Ewald =-0.3074567E+00-0.558E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2867783E-03 (-0.1376570E-01)
number of electron 692.0000098 magnetization
augmentation part 29.5094869 magnetization
free energy = -0.142864498939E+04 energy without entropy= -0.142869365425E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2329496E-03 (-0.2935833E-03)
number of electron 692.0000098 magnetization
augmentation part 29.5097803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
0.9483
free energy = -0.142864522234E+04 energy without entropy= -0.142869388716E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.1666742E-04 (-0.7641688E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5096367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
0.9554 1.9912
free energy = -0.142864520568E+04 energy without entropy= -0.142869391068E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) : 0.3513196E-06 (-0.4075162E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5096367 magnetization
free energy = -0.142864520532E+04 energy without entropy= -0.142869388313E+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 -55.2473 3 -55.2646 4 -57.1722 5 -55.1114
6 -55.3151 7 -55.3313 8 -55.2156 9 -57.2538 10 -57.2745
11 -55.3628 12 -54.4489 13 -54.3281 14 -55.8794 15 -54.3803
16 -54.4991 17 -55.6870 18 -54.2645 19 -54.3669 20 -55.4113
21 -54.4200 22 -54.2582 23 -57.4334 24 -55.5397 25 -55.5343
26 -57.4701 27 -55.4379 28 -55.5435 29 -55.5124 30 -55.3611
31 -57.4109 32 -57.4552 33 -55.3283 34 -54.1355 35 -54.0835
36 -55.4456 37 -53.8946 38 -54.1545 39 -55.5891 40 -54.1546
41 -54.3229 42 -55.2714 43 -54.2846 44 -54.1449 45 -57.3192
46 -55.3479 47 -55.4282 48 -57.3125 49 -55.2969 50 -55.4974
51 -55.2705 52 -55.2175 53 -56.9552 54 -57.5097 55 -55.3856
56 -54.2161 57 -54.3045 58 -55.7146 59 -54.1896 60 -54.2875
61 -55.9917 62 -54.3995 63 -54.5726 64 -55.4173 65 -54.6762
66 -54.5184 67 -57.2311 68 -55.4043 69 -55.3997 70 -57.2877
71 -55.2413 72 -55.3429 73 -55.3948 74 -55.3251 75 -57.3319
76 -57.1782 77 -55.3222 78 -54.1859 79 -54.2381 80 -55.7619
81 -54.1497 82 -54.1998 83 -56.4666 84 -55.0546 85 -55.0467
86 -56.0608 87 -55.1948 88 -54.6341 89 -57.8853 90 -55.6131
91 -55.6179 92 -57.7309 93 -55.4245 94 -55.4525 95 -55.4345
96 -55.4134 97 -57.3597 98 -57.3037 99 -55.4549 100 -54.5546
101 -54.4412 102 -55.8782 103 -54.3270 104 -54.5322 105 -55.4730
106 -53.8018 107 -53.8640 108 -53.6606 109 -53.9890 110 -54.0593
111 -70.2748 112 -70.6316 113 -70.9172 114 -70.8833 115 -70.6991
116 -70.5769 117 -70.6060 118 -70.7012 119 -71.2004 120 -70.8054
121 -77.2718 122 -75.8460 123 -75.8168 124 -75.9543 125 -76.0112
126 -76.8729 127 -76.1063 128 -76.1911 129 -76.1483 130 -76.1591
131 -77.3086 132 -76.0969 133 -75.9483 134 -75.5354 135 -75.7646
136 -77.1930 137 -75.8599 138 -76.0206 139 -76.0152 140 -75.8866
141 -77.1423 142 -76.7045 143 -76.4543 144 -76.0756 145 -75.9930
146 -37.9680 147 -38.1226 148 -37.6349 149 -37.6417 150 -37.7657
151 -37.7749 152 -37.4788 153 -37.5213 154 -37.7586 155 -37.6599
156 -38.4086 157 -38.2182 158 -37.2933 159 -37.4186 160 -36.9718
161 -37.2949 162 -37.3456 163 -37.4349 164 -37.5873 165 -37.4549
166 -38.3015 167 -38.1331 168 -37.2471 169 -37.7271 170 -37.4187
171 -37.4454 172 -37.6390 173 -37.7337 174 -38.0383 175 -37.8714
176 -38.1758 177 -38.2705 178 -37.2806 179 -37.6917 180 -37.3835
181 -37.2140 182 -37.8882 183 -38.1222 184 -38.1953 185 -37.7488
186 -38.3397 187 -38.3679 188 -37.7144 189 -37.7562 190 -37.6095
191 -37.8284 192 -36.8955 193 -37.0562 194 -37.3389 195 -37.5845
196 -39.8487 197 -36.8155
E-fermi : -0.4030 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9935 2.00000
2 -22.6716 2.00000
3 -22.6662 2.00000
4 -22.6298 2.00000
5 -22.6171 2.00000
6 -22.5784 2.00000
7 -22.5634 2.00000
8 -22.5391 2.00000
9 -22.4705 2.00000
10 -22.4475 2.00000
11 -22.4073 2.00000
12 -22.3998 2.00000
13 -22.3525 2.00000
14 -22.2958 2.00000
15 -22.2254 2.00000
16 -22.1057 2.00000
17 -22.0883 2.00000
18 -21.9836 2.00000
19 -21.9351 2.00000
20 -21.9029 2.00000
21 -21.8837 2.00000
22 -21.8649 2.00000
23 -21.7988 2.00000
24 -21.7403 2.00000
25 -21.5000 2.00000
26 -20.2802 2.00000
27 -19.9584 2.00000
28 -19.8940 2.00000
29 -19.8775 2.00000
30 -19.7758 2.00000
31 -19.7411 2.00000
32 -19.7353 2.00000
33 -19.6933 2.00000
34 -19.6496 2.00000
35 -19.3855 2.00000
36 -18.1670 2.00000
37 -18.1049 2.00000
38 -17.9792 2.00000
39 -17.9312 2.00000
40 -17.7590 2.00000
41 -17.2857 2.00000
42 -17.1366 2.00000
43 -17.1209 2.00000
44 -16.9801 2.00000
45 -16.9097 2.00000
46 -16.8511 2.00000
47 -16.7687 2.00000
48 -16.6927 2.00000
49 -16.5965 2.00000
50 -16.4071 2.00000
51 -16.0242 2.00000
52 -15.9587 2.00000
53 -15.8625 2.00000
54 -15.7575 2.00000
55 -15.6285 2.00000
56 -15.3684 2.00000
57 -15.2772 2.00000
58 -15.2534 2.00000
59 -15.0669 2.00000
60 -15.0153 2.00000
61 -14.9953 2.00000
62 -14.7867 2.00000
63 -14.7555 2.00000
64 -14.7273 2.00000
65 -14.4263 2.00000
66 -14.3407 2.00000
67 -14.2928 2.00000
68 -14.2261 2.00000
69 -14.2004 2.00000
70 -14.1801 2.00000
71 -14.0925 2.00000
72 -14.0324 2.00000
73 -13.9941 2.00000
74 -13.9745 2.00000
75 -13.9315 2.00000
76 -13.8728 2.00000
77 -13.7165 2.00000
78 -13.6481 2.00000
79 -13.4951 2.00000
80 -13.3886 2.00000
81 -13.0459 2.00000
82 -12.9256 2.00000
83 -12.8869 2.00000
84 -12.7871 2.00000
85 -12.6652 2.00000
86 -12.5721 2.00000
87 -12.5460 2.00000
88 -12.5079 2.00000
89 -12.4505 2.00000
90 -12.2903 2.00000
91 -12.1754 2.00000
92 -12.0044 2.00000
93 -11.9726 2.00000
94 -11.7495 2.00000
95 -11.6979 2.00000
96 -11.6251 2.00000
97 -11.4670 2.00000
98 -11.4547 2.00000
99 -11.3256 2.00000
100 -11.2142 2.00000
101 -11.1699 2.00000
102 -11.0739 2.00000
103 -11.0460 2.00000
104 -10.9951 2.00000
105 -10.9814 2.00000
106 -10.9005 2.00000
107 -10.8355 2.00000
108 -10.6934 2.00000
109 -10.6562 2.00000
110 -10.5731 2.00000
111 -10.5505 2.00000
112 -10.5349 2.00000
113 -10.4235 2.00000
114 -10.3809 2.00000
115 -10.3420 2.00000
116 -10.2709 2.00000
117 -10.2668 2.00000
118 -10.2074 2.00000
119 -10.1873 2.00000
120 -10.1104 2.00000
121 -10.0568 2.00000
122 -10.0066 2.00000
123 -9.9204 2.00000
124 -9.8017 2.00000
125 -9.7134 2.00000
126 -9.5760 2.00000
127 -9.4751 2.00000
128 -9.4193 2.00000
129 -9.3301 2.00000
130 -9.2206 2.00000
131 -9.1765 2.00000
132 -9.1171 2.00000
133 -9.1015 2.00000
134 -9.0441 2.00000
135 -8.9537 2.00000
136 -8.8625 2.00000
137 -8.8194 2.00000
138 -8.8012 2.00000
139 -8.7906 2.00000
140 -8.7107 2.00000
141 -8.7014 2.00000
142 -8.4688 2.00000
143 -8.4031 2.00000
144 -8.3539 2.00000
145 -8.2866 2.00000
146 -8.1429 2.00000
147 -8.1081 2.00000
148 -8.0793 2.00000
149 -8.0118 2.00000
150 -7.9016 2.00000
151 -7.8663 2.00000
152 -7.8484 2.00000
153 -7.8003 2.00000
154 -7.7831 2.00000
155 -7.7123 2.00000
156 -7.6744 2.00000
157 -7.6286 2.00000
158 -7.5768 2.00000
159 -7.5309 2.00000
160 -7.4261 2.00000
161 -7.3931 2.00000
162 -7.3456 2.00000
163 -7.2986 2.00000
164 -7.2162 2.00000
165 -7.1956 2.00000
166 -7.1584 2.00000
167 -7.1436 2.00000
168 -7.1221 2.00000
169 -7.1177 2.00000
170 -7.1022 2.00000
171 -7.0560 2.00000
172 -7.0327 2.00000
173 -7.0222 2.00000
174 -7.0055 2.00000
175 -6.9649 2.00000
176 -6.9362 2.00000
177 -6.9147 2.00000
178 -6.8914 2.00000
179 -6.8564 2.00000
180 -6.8237 2.00000
181 -6.8161 2.00000
182 -6.7990 2.00000
183 -6.7502 2.00000
184 -6.7415 2.00000
185 -6.6906 2.00000
186 -6.6859 2.00000
187 -6.6632 2.00000
188 -6.6361 2.00000
189 -6.5897 2.00000
190 -6.5713 2.00000
191 -6.5233 2.00000
192 -6.4805 2.00000
193 -6.4616 2.00000
194 -6.4403 2.00000
195 -6.3994 2.00000
196 -6.3846 2.00000
197 -6.3796 2.00000
198 -6.3588 2.00000
199 -6.3378 2.00000
200 -6.2965 2.00000
201 -6.2718 2.00000
202 -6.2258 2.00000
203 -6.1957 2.00000
204 -6.1805 2.00000
205 -6.1459 2.00000
206 -6.1280 2.00000
207 -6.1078 2.00000
208 -6.1006 2.00000
209 -6.0527 2.00000
210 -6.0255 2.00000
211 -6.0050 2.00000
212 -5.9948 2.00000
213 -5.9539 2.00000
214 -5.9438 2.00000
215 -5.9205 2.00000
216 -5.9080 2.00000
217 -5.8916 2.00000
218 -5.8691 2.00000
219 -5.8532 2.00000
220 -5.8298 2.00000
221 -5.7974 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 -3795.67454 178.80548 -2953.08029 -167.39609 2244.18488 1146.63559
Hartree 6036.45229 9719.41498 6533.03565 -298.30027 1144.64643 225.80423
E(xc) -2772.67324 -2774.25755 -2772.10277 1.02039 5.75608 4.93433
Local -10874.67260-18618.19757-12266.90904 493.01018 -3318.43519 -1291.66278
n-local -1259.82158 -1258.74832 -1258.02229 -8.25983 0.19255 -5.23878
augment 137.10216 139.38035 140.80675 -0.36331 2.30455 0.20304
Kinetic 11613.37089 11701.44524 11661.47325 -17.43710 -79.99363 -76.14245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1022529 -16.3430199 -18.9843502 2.2739567 -1.3443250 4.5331915
in kB -13.1103706 -10.6586584 -12.3812922 1.4830385 -0.8767475 2.9564756
external PRESSURE = -12.0501071 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.338E+02 -.271E+02 0.652E+02 0.353E+02 0.296E+02 -.704E+02 -.150E+01 -.251E+01 0.515E+01 0.253E-03 -.165E-03 -.691E-04
-.410E+02 -.185E+02 0.149E+02 0.468E+02 0.196E+02 -.159E+02 -.576E+01 -.107E+01 0.103E+01 -.113E-03 -.168E-03 -.164E-03
-.405E+02 0.217E+02 0.638E+02 0.428E+02 -.230E+02 -.690E+02 -.231E+01 0.135E+01 0.526E+01 -.109E-05 0.366E-04 0.150E-03
0.240E+02 -.179E+02 -.567E+02 -.264E+02 0.192E+02 0.619E+02 0.239E+01 -.137E+01 -.522E+01 -.538E-04 0.170E-03 -.322E-03
0.231E+02 0.500E+02 0.553E+02 -.232E+02 -.551E+02 -.583E+02 0.959E-01 0.504E+01 0.299E+01 -.141E-03 0.343E-03 0.555E-03
0.381E+02 0.214E+02 0.617E+02 -.417E+02 -.221E+02 -.664E+02 0.352E+01 0.610E+00 0.464E+01 -.136E-03 0.909E-03 0.482E-03
-.764E+00 -.467E+02 -.371E+02 0.699E+00 0.518E+02 0.401E+02 0.668E-01 -.507E+01 -.293E+01 -.746E-03 -.595E-03 -.929E-03
-.273E+02 -.338E+02 -.467E+02 0.306E+02 0.342E+02 0.515E+02 -.333E+01 -.465E+00 -.479E+01 -.411E-03 -.772E-04 -.254E-03
0.376E+02 -.163E+02 -.444E+02 -.396E+02 0.177E+02 0.498E+02 0.200E+01 -.140E+01 -.536E+01 0.872E-03 -.437E-03 -.445E-03
0.443E+02 -.303E+02 -.178E+02 -.491E+02 0.334E+02 0.183E+02 0.479E+01 -.314E+01 -.497E+00 0.623E-03 -.178E-03 -.120E-03
-.134E+02 0.260E+02 0.250E+02 0.156E+02 -.276E+02 -.301E+02 -.213E+01 0.154E+01 0.510E+01 0.260E-04 0.251E-03 0.314E-03
-.393E+02 0.365E+02 0.212E+02 0.443E+02 -.395E+02 -.218E+02 -.492E+01 0.296E+01 0.539E+00 -.639E-03 0.443E-03 0.953E-03
0.552E+02 0.337E+01 0.312E+02 -.607E+02 -.525E+01 -.355E+02 0.556E+01 0.187E+01 0.431E+01 -.151E-03 -.322E-03 -.387E-03
0.105E+02 -.187E+02 0.167E+02 -.135E+02 0.205E+02 -.215E+02 0.296E+01 -.182E+01 0.483E+01 0.532E-03 -.218E-03 0.599E-03
-----------------------------------------------------------------------------------------------
0.104E+02 0.410E+01 0.598E+02 0.574E-12 -.188E-11 -.116E-11 -.104E+02 -.413E+01 -.597E+02 -.377E-01 -.189E-01 -.399E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62249 6.00734 11.88406 -0.006617 -0.002104 -0.002571
0.31061 6.71535 12.48519 0.006237 -0.002885 0.003352
0.39428 7.98748 11.90056 0.004750 -0.001681 0.002503
12.78548 8.09464 10.86852 -0.007852 0.008402 -0.002655
1.31424 8.93632 12.33183 0.007559 -0.006043 0.004487
2.12435 8.52962 13.38570 -0.001988 0.001330 0.003964
2.05030 7.25063 0.48568 -0.002243 0.000886 -0.005292
1.14864 6.29120 0.04040 0.004723 0.000082 0.010645
2.89370 7.23225 1.70813 0.001887 -0.000869 0.004116
3.01352 9.36840 0.75411 -0.001459 -0.002359 -0.000161
3.65569 9.13812 3.12458 -0.001427 0.003499 0.004666
4.59546 10.15820 3.25881 -0.003929 0.003774 0.002972
4.68692 10.87597 4.45290 -0.004173 -0.003733 0.003067
3.83283 10.55142 5.50510 -0.001911 -0.006421 -0.014672
2.89681 9.51704 5.37788 0.002799 -0.000409 -0.004739
2.80800 8.81091 4.19229 -0.001783 0.002228 -0.004795
4.48181 12.35532 7.02227 -0.009493 0.011126 0.009662
5.86959 12.45655 7.06379 0.007182 -0.011351 -0.001062
6.44730 0.04631 7.64388 0.003197 0.001453 -0.005629
5.63300 1.05270 8.16478 0.012589 0.011542 0.015574
4.24093 0.95911 8.08060 0.015741 0.005970 -0.003912
3.67108 13.37660 7.50452 -0.008284 0.006802 0.003613
7.17825 2.07965 9.86946 0.003712 0.009844 0.013116
7.30030 3.45370 10.43051 0.001261 0.003544 0.003760
6.34957 4.26734 9.80642 -0.001839 0.001727 -0.009569
5.66571 3.46500 8.77012 0.000050 0.021111 0.003632
6.15275 5.60368 10.14057 0.003669 -0.001749 0.000177
7.02492 6.09076 11.10568 0.003134 -0.000708 0.001784
7.99637 5.28534 11.70573 -0.001739 0.003667 0.005586
8.15880 3.93575 11.41282 0.000524 0.002743 -0.001585
8.85134 6.14531 12.55231 0.006439 -0.014016 0.003032
7.22351 7.48807 11.57331 -0.001521 0.000255 -0.011586
9.27727 8.60310 12.53025 -0.013686 0.003069 0.003333
10.26766 8.55328 0.04669 -0.001138 -0.003078 -0.002739
11.25461 9.52899 0.08240 -0.000785 0.002547 0.011947
11.23254 10.57815 12.63777 0.002569 -0.003008 0.002343
10.20919 10.67246 11.69534 0.003015 0.016195 -0.002515
9.23288 9.68389 11.63541 0.009936 0.003604 -0.012770
12.58057 12.02542 0.42110 0.001287 -0.001009 -0.006698
0.44896 12.15260 0.79909 -0.001559 -0.002740 -0.005688
0.76665 12.55201 2.10264 -0.000296 0.006241 0.004971
13.20573 12.85857 2.99106 0.001252 -0.005802 0.009017
11.87233 12.83802 2.55908 0.003954 0.005927 -0.001719
11.55427 12.40808 1.28706 0.006669 -0.004213 -0.005257
12.55145 12.38071 5.28590 -0.006830 0.005584 -0.003285
12.60414 13.09876 6.56459 0.002057 -0.002495 -0.000427
0.18768 0.48031 6.49737 0.006534 -0.000360 0.002780
0.67309 0.52703 5.07381 0.003653 0.000319 0.001978
0.60675 1.17387 7.62986 -0.015190 -0.003745 0.002889
13.30657 0.97233 8.77855 0.006080 -0.004567 0.002110
12.14393 0.20681 8.75670 0.000611 0.006767 0.003470
11.77995 12.95918 7.66964 -0.006800 -0.002870 -0.005721
11.45164 0.31159 10.05353 -0.011755 -0.000861 -0.008554
0.03988 1.49858 10.19208 -0.000036 -0.004002 -0.003735
11.91334 1.48411 12.20882 0.003680 0.005508 -0.003396
10.56279 1.49892 12.60509 0.001807 -0.007634 -0.003957
10.19617 1.94757 0.40236 -0.003390 -0.001623 -0.005371
11.16658 2.41343 1.29083 -0.007201 0.004148 -0.000862
12.51266 2.37463 0.91925 -0.002069 -0.001840 0.002684
12.88722 1.90234 13.13493 -0.000027 -0.006391 -0.000362
9.77066 3.41300 3.05147 0.004040 -0.007269 0.001693
8.82088 4.06110 2.25467 0.003535 -0.005231 -0.003560
7.75772 4.74443 2.85201 -0.000540 0.002120 0.001978
7.63286 4.78492 4.23918 -0.021771 0.003272 0.004118
8.57763 4.11913 5.03314 -0.006171 0.010852 -0.003245
9.63494 3.43377 4.44801 0.000499 -0.002472 -0.001651
5.39785 5.41202 5.40936 -0.011272 -0.004253 0.008524
5.12108 6.55469 6.35638 -0.003760 -0.007940 -0.003835
6.23084 7.40818 6.34565 -0.002781 0.009742 0.004635
7.17798 6.91458 5.32303 0.007005 0.005005 -0.005342
6.37414 8.49421 7.20644 -0.002043 0.002280 0.005585
5.30233 8.70656 8.06192 -0.005399 -0.004424 -0.002369
4.14890 7.92027 8.02535 0.002901 0.001066 0.006173
4.02645 6.81100 7.18428 0.003131 -0.003295 -0.013251
3.14615 8.54924 8.93346 0.009219 -0.001847 0.000415
5.10239 9.81236 9.02898 -0.000030 -0.001753 -0.000553
3.04091 10.84483 10.00053 0.013180 -0.016072 -0.002687
1.67685 11.00195 9.73160 0.003956 -0.006053 -0.002719
1.01242 12.17456 10.08200 -0.009333 -0.002650 -0.001236
1.71908 13.25370 10.62066 -0.006383 -0.003942 -0.001229
3.04920 13.05309 11.00539 -0.010202 0.010120 -0.001564
3.70292 11.85376 10.72193 -0.006773 0.006593 0.005338
1.50571 3.63630 10.02412 0.008425 -0.001533 0.000070
0.09998 3.07365 10.19186 -0.005749 0.008119 0.005536
12.57003 3.60949 9.21175 0.006076 -0.005485 0.006422
12.96301 4.32689 8.13307 0.004204 -0.004384 0.001763
0.90042 4.54428 7.84483 -0.004348 -0.000590 -0.004556
1.86253 4.18656 8.72530 0.001340 -0.006336 -0.006741
11.08003 5.90322 7.93626 -0.001807 0.008458 -0.007712
10.87240 7.03286 7.02356 -0.001816 -0.006822 0.006792
11.51287 6.74836 5.80852 0.007229 -0.013643 0.005821
12.29457 5.49850 5.98900 0.001218 0.006191 -0.003306
11.38810 7.57677 4.69581 -0.007995 -0.002874 0.004604
10.63151 8.72372 4.91418 -0.008559 0.012113 -0.011049
10.10993 9.05409 6.16690 -0.000062 0.001512 0.001741
10.19002 8.21627 7.26707 0.002451 -0.013041 0.010568
9.33185 10.30244 6.04468 0.006971 -0.009090 -0.016177
10.09844 9.70982 3.93725 0.007513 -0.004877 -0.006938
8.61910 11.74117 4.16266 0.006805 -0.011340 -0.000050
7.82624 11.63459 3.01617 -0.003676 0.000785 0.002028
7.04318 12.71227 2.60091 0.001576 0.001392 -0.006835
7.05654 0.36315 3.34447 0.006939 -0.002906 0.005615
7.89390 0.48189 4.45997 -0.003077 0.012231 -0.002462
8.67525 12.95236 4.86435 -0.010957 0.002999 -0.005529
5.60558 1.72722 1.95155 0.005989 0.001239 0.001006
4.42484 2.46563 2.07165 -0.001362 0.003021 0.004949
3.76878 2.87825 0.91460 0.000888 0.004145 0.008823
4.27190 2.54976 13.12282 -0.004687 -0.005195 0.001673
5.44884 1.80739 13.02726 0.003444 -0.006655 0.000590
6.13527 1.40212 0.70086 -0.001493 -0.000408 -0.004865
12.07932 6.89498 10.96519 -0.001430 -0.010855 -0.000406
3.39206 8.55241 1.85570 -0.001985 -0.001712 -0.005864
6.19038 2.16310 8.85375 0.006279 0.007406 0.005587
8.41945 7.48210 12.33539 -0.007733 -0.005923 -0.002044
13.38480 13.07492 4.38935 0.000685 0.000777 0.002299
12.27249 1.06505 10.89285 0.010416 0.004817 -0.002373
6.71028 5.66309 4.90151 -0.007756 0.004081 0.009692
3.74518 9.72010 9.46597 0.011932 -0.010910 -0.010152
12.04298 5.06565 7.33632 -0.001548 -0.001456 -0.000102
9.30659 10.61780 4.68201 -0.001233 0.004608 0.016909
3.80184 11.18049 6.72426 0.001559 -0.004928 0.000322
12.20611 4.88186 12.12813 0.002659 0.003528 0.003361
12.53596 8.99859 10.08344 0.003133 -0.009189 0.001911
3.08922 6.30991 2.48485 0.002949 -0.003737 0.000543
3.31871 10.54125 0.60619 0.002453 -0.003455 -0.002148
12.25806 11.52579 12.63649 0.010615 0.012824 0.002603
7.75473 1.06508 10.22172 -0.001018 -0.009582 0.000831
4.81818 3.84009 7.97134 -0.003831 0.002752 -0.008623
9.76803 5.78768 13.27480 -0.001118 0.006342 0.000558
6.51874 8.45906 11.34098 0.008692 0.001080 0.008403
10.91658 2.79520 2.60141 0.001126 0.000521 0.000002
11.94115 11.34746 5.04659 -0.001792 -0.008077 -0.003426
1.50691 1.25823 4.57160 -0.000240 0.000193 -0.001882
10.34733 13.37689 10.30869 -0.009293 -0.002921 0.006701
2.28531 3.68912 10.98198 -0.002513 -0.002583 -0.004131
1.22283 1.00646 10.82846 -0.001472 0.000594 0.002338
4.69707 4.46480 5.11985 -0.000600 -0.002073 -0.005900
8.17765 7.47064 4.88951 0.013174 0.003875 -0.005349
2.00853 8.14846 9.14979 -0.018912 -0.010547 0.000905
5.91376 10.65603 9.36228 -0.006995 -0.001322 0.001946
6.24267 1.44434 3.14744 -0.002541 0.008989 0.001408
10.53035 5.69553 9.01689 0.004558 -0.000120 -0.004921
13.03691 4.93261 5.20577 -0.010773 0.002868 0.007167
8.77615 10.91925 6.95021 -0.003181 0.003641 0.006911
10.24227 9.73208 2.72965 0.000605 -0.002989 -0.000545
1.35615 9.94123 11.91698 -0.003675 -0.003127 -0.004738
1.05551 5.30720 0.50102 -0.000853 0.003362 0.002495
5.23065 10.41995 2.41518 0.002986 0.003207 0.005140
5.40101 11.69208 4.54366 0.007285 0.005772 0.002148
2.21957 9.30743 6.20588 -0.008573 0.001628 0.009101
2.06195 8.02390 4.08114 0.006155 0.012481 0.005282
6.51456 11.65031 6.72264 0.008462 -0.006619 -0.003913
7.53031 0.10389 7.74066 -0.000945 -0.002597 0.001988
3.61543 1.74026 8.50620 -0.003453 -0.001141 -0.000712
2.59389 13.23336 7.49127 -0.010359 -0.001918 -0.001277
5.39972 6.22388 9.65623 0.006284 -0.006134 -0.001142
8.93174 3.32716 11.88304 -0.009685 0.009994 0.001587
10.28230 7.74791 0.77313 0.002279 0.005202 0.000727
12.01951 9.49079 0.85613 0.007663 0.004326 0.004902
10.17149 11.51879 11.01241 0.002681 0.000396 -0.011213
8.43949 9.76512 10.89356 0.003666 0.001158 -0.005809
1.24601 11.88761 0.10491 0.009160 -0.002044 -0.004435
1.80820 12.58144 2.42410 0.001341 0.000015 -0.000193
11.07497 13.13512 3.23977 -0.001168 -0.000754 -0.000048
10.51535 12.34081 0.96806 -0.005142 0.002589 -0.005582
1.47102 1.83566 7.59842 0.003975 -0.002598 -0.001953
10.91853 12.28923 7.70284 0.006047 0.005835 -0.001172
9.79645 1.12500 11.92831 -0.000827 0.004764 -0.000008
9.14751 1.91105 0.69542 -0.009127 0.001038 0.002757
13.27040 2.69149 1.63744 0.005886 0.002603 0.001767
0.47534 1.85967 12.88310 -0.002734 0.001457 -0.001309
8.94698 4.09846 1.17637 -0.001982 0.002715 -0.018134
7.03978 5.28103 2.23014 -0.004926 0.003795 -0.000217
8.49133 4.16413 6.12112 -0.000714 -0.000699 0.002513
10.38534 2.92733 5.05656 0.006656 -0.003712 0.004777
7.24696 9.14725 7.21450 -0.005382 -0.011730 -0.005066
3.13193 6.19178 7.16891 0.001362 0.005428 0.000560
1.09951 10.20089 9.27683 -0.005555 0.001963 0.001457
13.41409 12.20075 9.92132 -0.009826 0.001961 0.000876
3.58073 0.31762 11.51734 0.006500 -0.003534 0.004601
4.74290 11.73279 11.01205 0.002187 -0.001416 -0.000678
13.25064 3.37887 11.20426 0.004563 -0.001764 -0.008899
11.51383 3.44689 9.42282 0.002183 0.002086 0.003532
1.16792 5.02721 6.90468 0.001927 -0.003531 -0.003917
2.91534 4.39443 8.53697 -0.003220 -0.004166 -0.002436
11.81901 7.32767 3.72561 -0.001578 -0.000265 -0.003413
9.74116 8.46077 8.23030 0.000675 -0.003527 -0.002099
7.79668 10.69477 2.46542 -0.002243 0.002539 -0.002968
6.38926 12.60093 1.73740 -0.000678 0.001297 -0.001394
7.88755 1.41987 5.01187 0.001805 -0.002610 -0.001934
9.30292 13.04139 5.74830 0.007365 0.003729 0.010288
4.05378 2.72100 3.06540 0.005536 0.002909 -0.000011
2.85607 3.46987 1.00422 0.002720 -0.001280 0.004495
5.85145 1.52453 12.05421 -0.006301 -0.000909 0.003294
7.06701 0.84523 0.61081 -0.000855 -0.000705 -0.000997
11.29699 6.63722 10.35467 0.003110 -0.001991 0.000626
3.74256 2.87465 12.22904 -0.003547 -0.002201 0.005275
-----------------------------------------------------------------------------------
total drift: -0.018046 -0.045847 0.043250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6452053238 eV
energy without entropy= -1428.6938831259 energy(sigma->0) = -1428.66143126
d Force = 0.4584917E-03[ 0.317E-03, 0.600E-03] d Energy = 0.5023360E-03-0.438E-04
d Force = 0.2428362E+00[ 0.243E+00, 0.243E+00] d Ewald = 0.2428358E+00 0.449E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000502 1 .order -0.000458 -0.000600 -0.000317
(g-gl).g = 0.148E-02 g.g = 0.191E-02 gl.gl = 0.187E-02
g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho = 0.197E-03
gamma = 0.79268
trial = 0.29111
opt step = 0.42841 (harmonic = 0.61564) maximal distance =0.00150050
next E = -1428.645285 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.8990116E-04 (-0.3072316E-02)
number of electron 692.0000098 magnetization
augmentation part 29.5093114 magnetization
free energy = -0.142864529558E+04 energy without entropy= -0.142869400645E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.5264234E-04 (-0.6620353E-04)
number of electron 692.0000098 magnetization
augmentation part 29.5094779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9516
0.9516
free energy = -0.142864534822E+04 energy without entropy= -0.142869404992E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) : 0.3721987E-05 (-0.1497023E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5094779 magnetization
free energy = -0.142864534450E+04 energy without entropy= -0.142869407208E+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 -55.2475 3 -55.2647 4 -57.1714 5 -55.1111
6 -55.3150 7 -55.3313 8 -55.2161 9 -57.2540 10 -57.2747
11 -55.3626 12 -54.4488 13 -54.3279 14 -55.8793 15 -54.3798
16 -54.4985 17 -55.6868 18 -54.2648 19 -54.3671 20 -55.4111
21 -54.4199 22 -54.2582 23 -57.4340 24 -55.5400 25 -55.5346
26 -57.4703 27 -55.4378 28 -55.5435 29 -55.5125 30 -55.3611
31 -57.4103 32 -57.4548 33 -55.3275 34 -54.1350 35 -54.0828
36 -55.4450 37 -53.8943 38 -54.1543 39 -55.5884 40 -54.1546
41 -54.3230 42 -55.2710 43 -54.2845 44 -54.1445 45 -57.3200
46 -55.3479 47 -55.4281 48 -57.3122 49 -55.2968 50 -55.4974
51 -55.2704 52 -55.2178 53 -56.9557 54 -57.5094 55 -55.3853
56 -54.2162 57 -54.3047 58 -55.7142 59 -54.1892 60 -54.2869
61 -55.9914 62 -54.3996 63 -54.5727 64 -55.4169 65 -54.6759
66 -54.5180 67 -57.2310 68 -55.4045 69 -55.3997 70 -57.2880
71 -55.2409 72 -55.3427 73 -55.3950 74 -55.3254 75 -57.3327
76 -57.1775 77 -55.3218 78 -54.1859 79 -54.2379 80 -55.7616
81 -54.1489 82 -54.1990 83 -56.4658 84 -55.0547 85 -55.0464
86 -56.0612 87 -55.1953 88 -54.6349 89 -57.8858 90 -55.6132
91 -55.6182 92 -57.7308 93 -55.4246 94 -55.4528 95 -55.4347
96 -55.4135 97 -57.3608 98 -57.3033 99 -55.4551 100 -54.5545
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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 -3796.14238 178.50287 -2952.42458 -167.10776 2243.89712 1146.84568
Hartree 6036.17714 9719.32771 6533.25979 -298.15480 1144.47994 226.00339
E(xc) -2772.66923 -2774.25369 -2772.09523 1.02080 5.75539 4.93501
Local -10873.93460-18617.84664-12267.73699 492.59171 -3317.99518 -1292.08366
n-local -1259.81122 -1258.73888 -1258.01236 -8.26524 0.19148 -5.23190
augment 137.10483 139.38280 140.80874 -0.36326 2.30484 0.20264
Kinetic 11613.35417 11701.45144 11661.39949 -17.44952 -79.96743 -76.16396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1069143 -16.3599973 -18.9867672 2.2719418 -1.3338524 4.5071988
in kB -13.1134107 -10.6697308 -12.3828685 1.4817244 -0.8699174 2.9395236
external PRESSURE = -12.0553367 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 0.122E+02 -.880E+01 -.707E+02 -.124E+02 0.103E+02 0.557E+01 0.223E+00 -.154E+01 0.297E-03 -.253E-03 0.193E-03
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-----------------------------------------------------------------------------------------------
0.104E+02 0.408E+01 0.597E+02 -.917E-12 -.284E-12 -.220E-12 -.104E+02 -.414E+01 -.597E+02 -.250E-02 0.120E-01 0.226E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62258 6.00725 11.88426 -0.007780 -0.010935 -0.000182
0.31067 6.71520 12.48544 0.007525 -0.002213 0.005246
0.39441 7.98726 11.90072 0.003993 0.001355 0.000888
12.78563 8.09443 10.86864 -0.008643 0.008239 -0.005420
1.31432 8.93623 12.33186 0.008305 -0.010346 0.006876
2.12440 8.52961 13.38579 -0.000950 0.001156 0.004824
2.05041 7.25066 0.48594 -0.006706 -0.000894 -0.008282
1.14871 6.29116 0.04077 0.003884 0.002903 0.009664
2.89366 7.23235 1.70835 0.003888 0.000363 0.006646
3.01359 9.36843 0.75417 -0.003487 -0.004511 -0.001409
3.65565 9.13834 3.12455 -0.000556 0.005729 0.008094
4.59546 10.15838 3.25892 -0.003527 0.004033 0.002530
4.68699 10.87614 4.45300 -0.010040 -0.007132 0.006909
3.83279 10.55164 5.50528 -0.003543 -0.011834 -0.020910
2.89658 9.51721 5.37789 0.010501 0.006705 -0.008023
2.80795 8.81122 4.19217 -0.006649 0.001644 0.000525
4.48194 12.35548 7.02242 -0.010787 0.007873 0.009460
5.86972 12.45658 7.06388 0.008488 -0.009186 0.000690
6.44747 0.04640 7.64398 0.003620 -0.001108 -0.005501
5.63322 1.05272 8.16494 0.012562 0.016745 0.016479
4.24118 0.95932 8.08064 0.012397 0.005864 -0.003323
3.67123 13.37683 7.50459 -0.008479 0.004078 0.003003
7.17827 2.07970 9.86977 -0.002130 0.015208 0.009529
7.30029 3.45372 10.43067 0.001166 0.005171 0.004306
6.34974 4.26741 9.80640 -0.002578 0.005589 -0.008830
5.66584 3.46519 8.77008 0.004148 0.017161 0.004340
6.15303 5.60385 10.14048 0.000535 -0.003996 -0.004076
7.02501 6.09094 11.10561 0.007641 0.000589 0.004317
7.99639 5.28549 11.70582 -0.002199 0.000405 0.004168
8.15867 3.93583 11.41297 0.003986 0.003528 0.003243
8.85141 6.14537 12.55233 0.014608 -0.012771 0.011203
7.22374 7.48826 11.57317 -0.005014 0.003912 -0.011954
9.27738 8.60326 12.53015 -0.012441 0.002776 0.001537
10.26769 8.55346 0.04662 0.000349 -0.001895 0.000503
11.25459 9.52920 0.08245 0.000975 0.006201 0.008878
11.23284 10.57829 12.63756 -0.000382 -0.006392 0.003690
10.20953 10.67246 11.69505 0.005083 0.015712 -0.007082
9.23324 9.68388 11.63503 0.010263 0.002401 -0.012060
12.58075 12.02550 0.42102 0.001123 -0.002140 -0.010224
0.44916 12.15253 0.79911 -0.003502 -0.001411 -0.004805
0.76672 12.55196 2.10267 0.000152 0.005474 0.005824
13.20575 12.85849 2.99106 0.000520 -0.005512 0.008835
11.87235 12.83804 2.55899 0.004193 0.005801 -0.001135
11.55438 12.40814 1.28694 0.006230 -0.003882 -0.006333
12.55127 12.38065 5.28581 -0.002085 0.010922 -0.000287
12.60405 13.09870 6.56449 0.000192 -0.001638 0.001418
0.18761 0.48021 6.49739 0.008532 0.000391 -0.000660
0.67309 0.52693 5.07378 0.003524 0.000645 0.003361
0.60673 1.17383 7.62982 -0.015960 -0.005643 0.002297
13.30653 0.97231 8.77844 0.005511 -0.004141 0.007070
12.14384 0.20685 8.75663 -0.001185 0.004958 0.000166
11.77981 12.95920 7.66952 -0.004625 0.000233 -0.003851
11.45139 0.31164 10.05339 -0.005328 0.002492 -0.010108
0.03983 1.49856 10.19210 -0.000672 -0.005080 -0.006092
11.91315 1.48421 12.20868 0.003527 0.004876 -0.002717
10.56262 1.49898 12.60496 -0.000596 -0.006672 -0.004418
10.19594 1.94762 0.40220 -0.000942 -0.000161 -0.003211
11.16644 2.41345 1.29069 -0.009747 0.004216 0.000535
12.51253 2.37462 0.91916 -0.003111 -0.002058 0.002806
12.88705 1.90233 13.13487 -0.000813 -0.006305 -0.002326
9.77050 3.41309 3.05139 0.006707 -0.009685 -0.000486
8.82075 4.06109 2.25455 0.000962 -0.003348 -0.001768
7.75760 4.74449 2.85192 -0.003638 0.002040 0.000278
7.63266 4.78490 4.23910 -0.019812 0.004778 0.005638
8.57760 4.11917 5.03305 -0.010206 0.012174 -0.003833
9.63483 3.43379 4.44789 -0.001623 -0.000599 -0.001492
5.39769 5.41198 5.40926 -0.012025 -0.000858 0.009032
5.12091 6.55474 6.35633 -0.003590 -0.012795 -0.008362
6.23071 7.40811 6.34558 -0.005179 0.014402 0.008300
7.17791 6.91466 5.32310 0.003101 0.000300 -0.005924
6.37390 8.49417 7.20642 0.002014 0.002220 0.002088
5.30211 8.70652 8.06180 -0.006301 -0.003610 -0.000514
4.14875 7.92020 8.02525 -0.000612 0.000054 0.005858
4.02627 6.81092 7.18414 0.003165 0.000958 -0.010792
3.14584 8.54905 8.93336 0.023466 0.005735 -0.000842
5.10223 9.81232 9.02887 -0.003539 -0.002653 -0.000767
3.04070 10.84474 10.00044 0.018206 -0.017653 -0.002533
1.67674 11.00177 9.73151 -0.002789 -0.003887 -0.002420
1.01228 12.17441 10.08196 -0.011004 0.000683 -0.000345
1.71890 13.25373 10.62068 -0.006387 -0.013020 -0.003947
3.04901 13.05297 11.00528 -0.007675 0.012484 0.000965
3.70278 11.85364 10.72184 -0.008911 0.007205 0.005361
1.50581 3.63611 10.02377 0.021444 -0.002573 0.015170
0.10012 3.07364 10.19180 -0.005719 0.007883 0.006987
12.57009 3.60952 9.21185 0.007335 -0.005471 0.005622
12.96294 4.32674 8.13306 0.009047 -0.002470 0.000057
0.90047 4.54411 7.84468 -0.009799 -0.000526 -0.008979
1.86262 4.18632 8.72498 0.001978 -0.008489 -0.005166
11.08003 5.90313 7.93630 -0.000820 0.006619 -0.007412
10.87241 7.03271 7.02362 -0.002295 -0.005504 0.005154
11.51283 6.74825 5.80854 0.007787 -0.016136 0.007491
12.29444 5.49837 5.98899 0.005979 0.001448 -0.006902
11.38806 7.57663 4.69589 -0.008104 -0.001932 0.001698
10.63150 8.72356 4.91425 -0.010239 0.015334 -0.012189
10.10994 9.05398 6.16694 0.000040 0.000079 0.002619
10.19007 8.21611 7.26705 0.000018 -0.011251 0.015938
9.33181 10.30237 6.04490 0.014508 -0.017347 -0.029646
10.09841 9.70974 3.93730 0.006956 -0.005153 -0.005531
8.61913 11.74108 4.16272 0.008355 -0.009689 0.006437
7.82631 11.63450 3.01630 -0.005709 0.004030 0.000322
7.04336 12.71239 2.60106 0.001381 -0.001706 -0.007971
7.05679 0.36322 3.34466 0.004320 -0.002882 0.000791
7.89411 0.48190 4.46002 0.000379 0.011300 0.002450
8.67532 12.95231 4.86454 -0.011075 0.000113 -0.008939
5.60578 1.72730 1.95166 0.002734 0.002672 -0.002990
4.42495 2.46580 2.07191 0.008382 -0.001734 -0.001657
3.76883 2.87829 0.91481 -0.001146 0.005272 0.011535
4.27163 2.54966 13.12301 -0.000435 -0.008239 0.002020
5.44861 1.80724 13.02730 0.001638 -0.006591 -0.000409
6.13527 1.40197 0.70076 -0.007189 0.003981 0.002877
12.07947 6.89465 10.96534 -0.001364 -0.007339 -0.002553
3.39204 8.55257 1.85586 -0.002549 -0.003533 -0.009515
6.19054 2.16330 8.85391 0.005281 0.002207 0.003131
8.41956 7.48226 12.33545 -0.008777 -0.007842 -0.004292
13.38474 13.07484 4.38936 0.001003 0.000566 -0.000311
12.27227 1.06511 10.89270 0.011800 0.006709 -0.000287
6.71011 5.66323 4.90151 -0.006706 -0.002340 0.006100
3.74500 9.72005 9.46584 0.010058 -0.013428 -0.010681
12.04289 5.06549 7.33635 -0.000824 -0.001101 -0.002441
9.30653 10.61767 4.68221 -0.000530 0.004693 0.012103
3.80194 11.18046 6.72443 0.003642 0.000001 0.004114
12.20628 4.88164 12.12834 0.005483 0.008504 0.003704
12.53609 8.99833 10.08340 0.004834 -0.013220 0.003915
3.08918 6.31009 2.48517 0.002101 -0.002514 0.001796
3.31869 10.54123 0.60606 0.004002 -0.000828 -0.002157
12.25824 11.52592 12.63621 0.012610 0.015130 0.007291
7.75446 1.06512 10.22209 0.000853 -0.015091 0.005267
4.81849 3.84015 7.97110 -0.003500 0.004740 -0.010614
9.76822 5.78786 13.27499 -0.009029 0.008788 -0.005779
6.51897 8.45932 11.34076 0.013128 -0.001505 0.007573
10.91647 2.79525 2.60138 0.000924 0.000294 -0.002247
11.94112 11.34740 5.04661 -0.004912 -0.012327 -0.004880
1.50692 1.25814 4.57155 -0.000779 -0.001400 -0.001472
10.34711 13.37704 10.30850 -0.014051 -0.003442 0.006612
2.28579 3.68874 10.98171 -0.011867 -0.004820 -0.018799
1.22274 1.00635 10.82859 -0.005258 0.002673 0.002157
4.69688 4.46478 5.11969 -0.000041 -0.000609 -0.006565
8.17762 7.47056 4.88961 0.016586 0.006060 -0.005514
2.00840 8.14837 9.14976 -0.027454 -0.014450 0.001844
5.91354 10.65604 9.36216 -0.006396 0.000211 0.001631
6.24305 1.44455 3.14753 -0.001877 0.009569 0.000765
10.53046 5.69539 9.01695 0.003963 0.000145 -0.003589
13.03680 4.93237 5.20570 -0.015975 0.005375 0.011451
8.77625 10.91911 6.95021 -0.009395 0.010318 0.018740
10.24219 9.73205 2.72967 -0.000049 -0.003132 0.001646
1.35622 9.94104 11.91694 -0.003665 -0.000920 -0.005660
1.05551 5.30726 0.50143 -0.000785 0.001976 0.003660
5.23070 10.42006 2.41536 0.003698 0.003727 0.004288
5.40105 11.69212 4.54387 0.009934 0.008362 0.001961
2.21944 9.30773 6.20587 -0.011305 0.000261 0.010996
2.06178 8.02426 4.08112 0.006780 0.012918 0.004350
6.51470 11.65031 6.72279 0.007933 -0.006313 -0.003699
7.53046 0.10403 7.74079 -0.000504 -0.003002 0.001963
3.61565 1.74051 8.50616 -0.002610 -0.001279 -0.000525
2.59400 13.23341 7.49134 -0.008811 -0.000663 -0.000928
5.39996 6.22393 9.65598 0.007607 -0.006197 -0.000491
8.93159 3.32726 11.88347 -0.011803 0.011052 0.000119
10.28223 7.74822 0.77326 0.001990 0.005740 -0.000030
12.01948 9.49117 0.85621 0.007050 0.003611 0.005334
10.17193 11.51867 11.01192 0.002915 -0.000596 -0.010553
8.43997 9.76500 10.89305 0.003907 0.001289 -0.005983
1.24620 11.88761 0.10499 0.010847 -0.002771 -0.005633
1.80822 12.58137 2.42427 0.001748 -0.000069 -0.000262
11.07494 13.13515 3.23967 -0.000452 -0.000900 -0.000620
10.51548 12.34094 0.96781 -0.004985 0.002731 -0.005437
1.47106 1.83550 7.59838 0.004471 -0.002075 -0.001983
10.91838 12.28937 7.70275 0.004387 0.004596 -0.001131
9.79621 1.12517 11.92817 -0.000344 0.004762 0.000192
9.14733 1.91115 0.69540 -0.009529 0.000878 0.002182
13.27029 2.69141 1.63734 0.006133 0.002878 0.002369
0.47510 1.85961 12.88296 -0.001241 0.001510 -0.001099
8.94679 4.09850 1.17628 -0.001460 0.002542 -0.019085
7.03957 5.28113 2.23007 -0.003093 0.002558 0.000832
8.49123 4.16419 6.12103 -0.000285 -0.000869 0.002889
10.38522 2.92739 5.05642 0.007527 -0.004275 0.005178
7.24681 9.14717 7.21441 -0.007107 -0.012448 -0.004409
3.13170 6.19184 7.16883 0.001023 0.004329 0.000065
1.09928 10.20070 9.27682 -0.004409 0.002922 0.001970
13.41385 12.20075 9.92133 -0.006838 0.000895 0.001234
3.58055 0.31753 11.51733 0.005800 -0.005182 0.003644
4.74278 11.73260 11.01195 0.001699 -0.001122 -0.000674
13.25095 3.37892 11.20425 0.004748 -0.001744 -0.009031
11.51397 3.44704 9.42297 -0.000569 0.001348 0.004692
1.16787 5.02698 6.90440 0.001578 -0.004499 -0.002117
2.91539 4.39408 8.53655 -0.001978 -0.004187 -0.002606
11.81891 7.32765 3.72562 -0.001543 -0.000818 -0.002498
9.74121 8.46065 8.23041 0.002161 -0.004359 -0.005331
7.79674 10.69467 2.46555 -0.002520 0.003114 -0.002822
6.38944 12.60107 1.73746 0.000385 0.001918 0.000308
7.88787 1.41985 5.01195 0.001616 -0.001894 -0.001781
9.30306 13.04121 5.74845 0.006990 0.004219 0.010501
4.05422 2.72131 3.06556 0.003388 0.004278 0.004521
2.85618 3.47002 1.00459 0.003099 -0.001641 0.004076
5.85108 1.52432 12.05416 -0.007219 -0.000759 0.004557
7.06693 0.84515 0.61064 0.001857 -0.002643 -0.001369
11.29717 6.63685 10.35472 0.004171 -0.002036 0.001967
3.74218 2.87439 12.22931 -0.004367 -0.001663 0.004251
-----------------------------------------------------------------------------------
total drift: -0.025088 -0.045274 0.019961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6453444966 eV
energy without entropy= -1428.6940720847 energy(sigma->0) = -1428.66158703
d Force = 0.1305903E-03[ 0.112E-03, 0.149E-03] d Energy = 0.1391728E-03-0.858E-05
d Force = 0.1147351E+00[ 0.115E+00, 0.115E+00] d Ewald = 0.1147350E+00 0.309E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.9384144E-04 (-0.1213322E-01)
number of electron 692.0000098 magnetization
augmentation part 29.5087748 magnetization
free energy = -0.142864525438E+04 energy without entropy= -0.142869395802E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1961893E-03 (-0.2519336E-03)
number of electron 692.0000098 magnetization
augmentation part 29.5090966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
0.9805
free energy = -0.142864545057E+04 energy without entropy= -0.142869419883E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1408510E-04 (-0.6750097E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5089652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
0.9674 2.0487
free energy = -0.142864543648E+04 energy without entropy= -0.142869420910E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.9823998E-07 (-0.3455078E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5089652 magnetization
free energy = -0.142864543638E+04 energy without entropy= -0.142869420695E+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 -55.2476 3 -55.2653 4 -57.1731 5 -55.1115
6 -55.3151 7 -55.3316 8 -55.2161 9 -57.2539 10 -57.2740
11 -55.3615 12 -54.4479 13 -54.3268 14 -55.8789 15 -54.3789
16 -54.4977 17 -55.6873 18 -54.2658 19 -54.3677 20 -55.4116
21 -54.4206 22 -54.2595 23 -57.4337 24 -55.5397 25 -55.5348
26 -57.4704 27 -55.4382 28 -55.5441 29 -55.5135 30 -55.3615
31 -57.4109 32 -57.4548 33 -55.3277 34 -54.1350 35 -54.0831
36 -55.4455 37 -53.8942 38 -54.1544 39 -55.5895 40 -54.1554
41 -54.3235 42 -55.2720 43 -54.2855 44 -54.1460 45 -57.3201
46 -55.3479 47 -55.4284 48 -57.3127 49 -55.2971 50 -55.4978
51 -55.2706 52 -55.2177 53 -56.9562 54 -57.5106 55 -55.3855
56 -54.2161 57 -54.3048 58 -55.7142 59 -54.1895 60 -54.2871
61 -55.9909 62 -54.3993 63 -54.5727 64 -55.4167 65 -54.6760
66 -54.5180 67 -57.2304 68 -55.4036 69 -55.3990 70 -57.2880
71 -55.2407 72 -55.3420 73 -55.3942 74 -55.3243 75 -57.3321
76 -57.1767 77 -55.3203 78 -54.1847 79 -54.2373 80 -55.7608
81 -54.1482 82 -54.1984 83 -56.4664 84 -55.0562 85 -55.0467
86 -56.0614 87 -55.1961 88 -54.6354 89 -57.8859 90 -55.6136
91 -55.6187 92 -57.7310 93 -55.4248 94 -55.4529 95 -55.4345
96 -55.4138 97 -57.3610 98 -57.3039 99 -55.4550 100 -54.5549
101 -54.4416 102 -55.8782 103 -54.3274 104 -54.5327 105 -55.4735
106 -53.8016 107 -53.8636 108 -53.6601 109 -53.9891 110 -54.0595
111 -70.2758 112 -70.6317 113 -70.9150 114 -70.8833 115 -70.6992
116 -70.5769 117 -70.6049 118 -70.6973 119 -71.2008 120 -70.8037
121 -77.2720 122 -75.8431 123 -75.8179 124 -75.9546 125 -76.0112
126 -76.8734 127 -76.1084 128 -76.1920 129 -76.1464 130 -76.1579
131 -77.3065 132 -76.0992 133 -75.9485 134 -75.5378 135 -75.7607
136 -77.1947 137 -75.8599 138 -76.0218 139 -76.0190 140 -75.8856
141 -77.1419 142 -76.7053 143 -76.4533 144 -76.0801 145 -75.9935
146 -37.9704 147 -38.1240 148 -37.6346 149 -37.6436 150 -37.7678
151 -37.7728 152 -37.4797 153 -37.5227 154 -37.7586 155 -37.6595
156 -38.4076 157 -38.2160 158 -37.2919 159 -37.4173 160 -36.9711
161 -37.2950 162 -37.3479 163 -37.4353 164 -37.5875 165 -37.4553
166 -38.3032 167 -38.1357 168 -37.2469 169 -37.7277 170 -37.4191
171 -37.4460 172 -37.6400 173 -37.7314 174 -38.0380 175 -37.8722
176 -38.1744 177 -38.2719 178 -37.2796 179 -37.6876 180 -37.3799
181 -37.2128 182 -37.8886 183 -38.1246 184 -38.1941 185 -37.7512
186 -38.3395 187 -38.3651 188 -37.7146 189 -37.7542 190 -37.6104
191 -37.8295 192 -36.8995 193 -37.0546 194 -37.3372 195 -37.5871
196 -39.8480 197 -36.8159
E-fermi : -0.4029 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9938 2.00000
2 -22.6712 2.00000
3 -22.6676 2.00000
4 -22.6316 2.00000
5 -22.6133 2.00000
6 -22.5742 2.00000
7 -22.5614 2.00000
8 -22.5426 2.00000
9 -22.4679 2.00000
10 -22.4504 2.00000
11 -22.4081 2.00000
12 -22.4011 2.00000
13 -22.3550 2.00000
14 -22.2948 2.00000
15 -22.2230 2.00000
16 -22.1095 2.00000
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29 -19.8778 2.00000
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93 -11.9727 2.00000
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96 -11.6244 2.00000
97 -11.4671 2.00000
98 -11.4543 2.00000
99 -11.3249 2.00000
100 -11.2138 2.00000
101 -11.1699 2.00000
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103 -11.0461 2.00000
104 -10.9948 2.00000
105 -10.9811 2.00000
106 -10.9004 2.00000
107 -10.8344 2.00000
108 -10.6938 2.00000
109 -10.6563 2.00000
110 -10.5728 2.00000
111 -10.5506 2.00000
112 -10.5347 2.00000
113 -10.4232 2.00000
114 -10.3810 2.00000
115 -10.3414 2.00000
116 -10.2705 2.00000
117 -10.2664 2.00000
118 -10.2071 2.00000
119 -10.1868 2.00000
120 -10.1112 2.00000
121 -10.0565 2.00000
122 -10.0065 2.00000
123 -9.9201 2.00000
124 -9.8020 2.00000
125 -9.7133 2.00000
126 -9.5760 2.00000
127 -9.4750 2.00000
128 -9.4187 2.00000
129 -9.3294 2.00000
130 -9.2201 2.00000
131 -9.1755 2.00000
132 -9.1165 2.00000
133 -9.1005 2.00000
134 -9.0436 2.00000
135 -8.9535 2.00000
136 -8.8620 2.00000
137 -8.8188 2.00000
138 -8.7999 2.00000
139 -8.7899 2.00000
140 -8.7104 2.00000
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142 -8.4681 2.00000
143 -8.4013 2.00000
144 -8.3541 2.00000
145 -8.2861 2.00000
146 -8.1432 2.00000
147 -8.1084 2.00000
148 -8.0800 2.00000
149 -8.0121 2.00000
150 -7.9017 2.00000
151 -7.8665 2.00000
152 -7.8485 2.00000
153 -7.8003 2.00000
154 -7.7826 2.00000
155 -7.7120 2.00000
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157 -7.6283 2.00000
158 -7.5766 2.00000
159 -7.5313 2.00000
160 -7.4256 2.00000
161 -7.3932 2.00000
162 -7.3456 2.00000
163 -7.2988 2.00000
164 -7.2164 2.00000
165 -7.1955 2.00000
166 -7.1586 2.00000
167 -7.1436 2.00000
168 -7.1219 2.00000
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170 -7.1016 2.00000
171 -7.0561 2.00000
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198 -6.3593 2.00000
199 -6.3382 2.00000
200 -6.2970 2.00000
201 -6.2719 2.00000
202 -6.2258 2.00000
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204 -6.1810 2.00000
205 -6.1460 2.00000
206 -6.1286 2.00000
207 -6.1075 2.00000
208 -6.1008 2.00000
209 -6.0524 2.00000
210 -6.0254 2.00000
211 -6.0046 2.00000
212 -5.9949 2.00000
213 -5.9542 2.00000
214 -5.9441 2.00000
215 -5.9209 2.00000
216 -5.9081 2.00000
217 -5.8919 2.00000
218 -5.8691 2.00000
219 -5.8538 2.00000
220 -5.8304 2.00000
221 -5.7973 2.00000
222 -5.7706 2.00000
223 -5.7540 2.00000
224 -5.7143 2.00000
225 -5.6896 2.00000
226 -5.6809 2.00000
227 -5.6395 2.00000
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230 -5.5500 2.00000
231 -5.5331 2.00000
232 -5.5167 2.00000
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234 -5.4624 2.00000
235 -5.4496 2.00000
236 -5.4016 2.00000
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239 -5.3267 2.00000
240 -5.3096 2.00000
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242 -5.2584 2.00000
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244 -5.2031 2.00000
245 -5.1916 2.00000
246 -5.1776 2.00000
247 -5.1208 2.00000
248 -5.1056 2.00000
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250 -5.0828 2.00000
251 -5.0574 2.00000
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253 -4.9791 2.00000
254 -4.9625 2.00000
255 -4.9432 2.00000
256 -4.9206 2.00000
257 -4.8547 2.00000
258 -4.8426 2.00000
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260 -4.7849 2.00000
261 -4.7707 2.00000
262 -4.7407 2.00000
263 -4.6962 2.00000
264 -4.6439 2.00000
265 -4.6312 2.00000
266 -4.5634 2.00000
267 -4.4914 2.00000
268 -4.3997 2.00000
269 -4.3433 2.00000
270 -4.3168 2.00000
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275 -4.0804 2.00000
276 -3.9930 2.00000
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278 -3.8664 2.00000
279 -3.8141 2.00000
280 -3.7096 2.00000
281 -3.6058 2.00000
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283 -3.4552 2.00000
284 -3.4476 2.00000
285 -3.4216 2.00000
286 -3.4101 2.00000
287 -3.2697 2.00000
288 -3.1388 2.00000
289 -3.0612 2.00000
290 -2.9862 2.00000
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293 -2.8722 2.00000
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295 -2.8485 2.00000
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297 -2.7831 2.00000
298 -2.7547 2.00000
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300 -2.6823 2.00000
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306 -2.4964 2.00000
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341 -1.2139 2.00000
342 -0.9007 2.00243
343 -0.7297 2.04300
344 -0.6509 2.07085
345 -0.5616 1.97690
346 -0.5393 1.90682
347 0.4838 -0.00000
348 0.5876 -0.00000
349 0.7859 -0.00000
350 0.8449 -0.00000
351 1.0196 -0.00000
352 1.1454 -0.00000
353 1.5996 -0.00000
354 1.6232 -0.00000
355 1.7695 -0.00000
356 1.7934 -0.00000
357 1.8428 -0.00000
358 1.9083 -0.00000
359 1.9193 -0.00000
360 2.1152 -0.00000
361 2.1754 -0.00000
362 2.6801 -0.00000
363 2.9225 -0.00000
364 3.0174 -0.00000
365 3.0279 -0.00000
366 3.0758 -0.00000
367 3.1701 -0.00000
368 3.1874 -0.00000
369 3.2273 -0.00000
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372 3.3548 -0.00000
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375 3.5454 -0.00000
376 3.5494 -0.00000
377 3.5858 -0.00000
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379 3.6876 -0.00000
380 3.7759 -0.00000
381 3.8125 -0.00000
382 3.9891 -0.00000
383 4.0669 -0.00000
384 4.1708 -0.00000
385 4.3954 -0.00000
386 4.5634 -0.00000
387 4.6075 -0.00000
388 4.6291 -0.00000
389 4.6574 -0.00000
390 4.6758 -0.00000
391 4.7261 -0.00000
392 4.7596 -0.00000
393 4.8044 -0.00000
394 4.8259 -0.00000
395 4.8668 -0.00000
396 4.9385 0.00000
397 4.9587 0.00000
398 4.9839 0.00000
399 5.0076 0.00000
400 5.0288 0.00000
401 5.0413 0.00000
402 5.0924 0.00000
403 5.1027 0.00000
404 5.1344 0.00000
405 5.2168 0.00000
406 5.2483 0.00000
407 5.3686 0.00000
408 5.4088 0.00000
409 5.4656 0.00000
410 5.5344 0.00000
411 5.6018 0.00000
412 5.6689 0.00000
413 5.7060 0.00000
414 5.8025 0.00000
415 5.8736 0.00000
416 5.9436 0.00000
417 5.9864 0.00000
418 6.0771 0.00000
419 6.1404 0.00000
420 6.1771 0.00000
421 6.2134 0.00000
422 6.2761 0.00000
423 6.3201 0.00000
424 6.3515 0.00000
425 6.3621 0.00000
426 6.4305 0.00000
427 6.5084 0.00000
428 6.5629 0.00000
429 6.5853 0.00000
430 6.6740 0.00000
431 6.6925 0.00000
432 6.7148 0.00000
433 6.7264 0.00000
434 6.7800 0.00000
435 6.7941 0.00000
436 6.8465 0.00000
437 6.8754 0.00000
438 6.9156 0.00000
439 6.9383 0.00000
440 6.9932 0.00000
441 7.0004 0.00000
442 7.0239 0.00000
443 7.0766 0.00000
444 7.1343 0.00000
445 7.1454 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
9.120 -4.354 -0.450 -0.034 -0.309 -0.105 -0.004 -0.069
-4.354 2.230 0.285 0.054 0.237 0.067 0.003 0.045
-0.450 0.285 1.888 -0.198 0.245 0.204 -0.039 0.035
-0.034 0.054 -0.198 1.400 0.210 -0.039 0.119 0.028
-0.309 0.237 0.245 0.210 1.523 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 0.028 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 -3797.07827 177.89713 -2951.11283 -166.53075 2243.32239 1147.26457
Hartree 6035.57809 9719.24458 6533.77907 -297.86336 1144.24425 226.33864
E(xc) -2772.66210 -2774.24687 -2772.08163 1.02177 5.75405 4.93590
Local -10872.42864-18617.27058-12269.47596 491.77115 -3317.23460 -1292.85934
n-local -1259.77930 -1258.72415 -1258.00023 -8.26462 0.19056 -5.22243
augment 137.10263 139.38127 140.80478 -0.36366 2.30563 0.20200
Kinetic 11613.28861 11701.46920 11661.25812 -17.49222 -79.91427 -76.20934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1645891 -16.4350349 -19.0143074 2.2783068 -1.3319838 4.4500117
in kB -13.1510253 -10.7186692 -12.4008298 1.4858756 -0.8686987 2.9022271
external PRESSURE = -12.0901747 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.104E+02 0.412E+01 0.598E+02 -.989E-12 -.103E-12 0.135E-12 -.104E+02 -.414E+01 -.597E+02 -.335E-01 -.215E-01 -.377E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62276 6.00707 11.88466 -0.008959 -0.029900 0.005680
0.31080 6.71490 12.48594 0.010957 -0.001226 0.008679
0.39467 7.98681 11.90104 0.001401 0.008287 -0.003456
12.78591 8.09402 10.86886 -0.010981 0.008816 -0.010918
1.31447 8.93606 12.33191 0.009105 -0.018488 0.011564
2.12451 8.52958 13.38597 0.000624 -0.000029 0.005874
2.05064 7.25074 0.48645 -0.014269 -0.003888 -0.016260
1.14884 6.29109 0.04150 0.004162 0.009024 0.004274
2.89358 7.23254 1.70879 0.009350 0.002827 0.010802
3.01372 9.36849 0.75429 -0.007461 -0.009256 -0.003680
3.65558 9.13878 3.12448 0.002658 0.009453 0.015455
4.59544 10.15874 3.25912 -0.001768 0.003835 0.002491
4.68714 10.87646 4.45318 -0.022634 -0.015167 0.015289
3.83270 10.55207 5.50564 -0.006429 -0.024200 -0.035625
2.89611 9.51756 5.37792 0.028766 0.019762 -0.014710
2.80785 8.81183 4.19193 -0.014528 -0.002006 0.012729
4.48220 12.35578 7.02272 -0.014151 0.000886 0.006901
5.86997 12.45663 7.06407 0.010962 -0.003756 0.003138
6.44783 0.04659 7.64418 0.002550 -0.007492 -0.007529
5.63366 1.05275 8.16528 0.012925 0.028437 0.017414
4.24168 0.95972 8.08072 0.005053 0.002977 -0.003200
3.67151 13.37728 7.50474 -0.009703 -0.001277 0.001580
7.17830 2.07981 9.87040 -0.012610 0.026304 0.000833
7.30026 3.45376 10.43098 0.002036 0.009228 0.004875
6.35008 4.26756 9.80637 -0.005689 0.014028 -0.006353
5.66611 3.46558 8.77001 0.010197 0.009725 0.005859
6.15358 5.60417 10.14031 -0.008286 -0.009538 -0.011569
7.02519 6.09129 11.10546 0.016236 0.003265 0.011930
7.99642 5.28581 11.70601 -0.003024 -0.005302 0.000924
8.15841 3.93598 11.41327 0.012694 0.006379 0.011712
8.85156 6.14551 12.55238 0.031805 -0.010317 0.028481
7.22420 7.48863 11.57289 -0.011592 0.010785 -0.010153
9.27758 8.60359 12.52995 -0.010097 0.002928 -0.001508
10.26775 8.55381 0.04648 0.001734 -0.000727 0.006212
11.25454 9.52962 0.08256 0.006503 0.013267 0.000625
11.23344 10.57858 12.63714 -0.009580 -0.016223 0.009178
10.21021 10.67247 11.69448 0.004901 0.017098 -0.008806
9.23397 9.68386 11.63427 0.007784 0.002023 -0.005946
12.58112 12.02565 0.42087 0.001175 -0.004645 -0.014512
0.44954 12.15237 0.79913 -0.011667 0.001511 -0.003336
0.76687 12.55186 2.10272 -0.001588 0.005054 0.008003
13.20580 12.85832 2.99105 -0.001377 -0.004263 0.007251
11.87238 12.83809 2.55882 0.005591 0.004924 0.000463
11.55460 12.40825 1.28670 0.006501 -0.004333 -0.009236
12.55090 12.38053 5.28562 0.009163 0.022012 0.006228
12.60385 13.09859 6.56428 -0.002516 -0.000795 0.006280
0.18746 0.48002 6.49744 0.012409 0.001901 -0.008301
0.67309 0.52674 5.07373 0.002785 0.001716 0.005233
0.60669 1.17376 7.62974 -0.017192 -0.008905 0.000655
13.30644 0.97226 8.77822 0.004172 -0.003211 0.017689
12.14365 0.20694 8.75650 -0.003337 0.000521 -0.006520
11.77952 12.95925 7.66927 0.001642 0.005950 0.000882
11.45087 0.31175 10.05311 0.008094 0.007885 -0.012095
0.03973 1.49852 10.19212 -0.002614 -0.007634 -0.010712
11.91279 1.48441 12.20839 0.003368 0.003011 0.000125
10.56226 1.49910 12.60469 -0.002156 -0.006345 -0.005685
10.19548 1.94774 0.40187 0.006269 0.001948 0.003458
11.16615 2.41351 1.29043 -0.013727 0.004701 0.004035
12.51228 2.37462 0.91898 -0.005898 -0.002506 0.004404
12.88670 1.90230 13.13475 -0.003473 -0.008040 -0.007028
9.77017 3.41326 3.05124 0.012680 -0.014116 -0.005084
8.82050 4.06108 2.25430 -0.004174 0.001414 0.002575
7.75737 4.74460 2.85174 -0.007476 0.002872 -0.000062
7.63225 4.78486 4.23894 -0.015766 0.008818 0.008366
8.57753 4.11925 5.03288 -0.018812 0.016221 -0.005714
9.63461 3.43384 4.44765 -0.002327 0.001323 0.001962
5.39736 5.41189 5.40907 -0.012468 0.004878 0.010401
5.12055 6.55484 6.35622 -0.000734 -0.023745 -0.016134
6.23045 7.40799 6.34542 -0.007552 0.023704 0.017246
7.17779 6.91484 5.32323 -0.004858 -0.009248 -0.007447
6.37341 8.49407 7.20638 0.011022 0.002058 -0.004319
5.30168 8.70645 8.06155 -0.007019 -0.001629 0.004779
4.14845 7.92004 8.02503 -0.006555 -0.002943 0.005636
4.02592 6.81074 7.18387 0.003529 0.008476 -0.005181
3.14521 8.54868 8.93314 0.053977 0.020473 -0.004227
5.10190 9.81225 9.02865 -0.010588 -0.004561 -0.000660
3.04027 10.84455 10.00027 0.029507 -0.020496 -0.002355
1.67653 11.00139 9.73133 -0.016444 0.004039 -0.002280
1.01201 12.17412 10.08189 -0.012969 0.007814 0.001061
1.71855 13.25379 10.62071 -0.006685 -0.032538 -0.010758
3.04862 13.05273 11.00507 0.000484 0.017129 0.006125
3.70251 11.85341 10.72164 -0.011809 0.009354 0.005568
1.50601 3.63573 10.02306 0.047714 -0.001827 0.046875
0.10039 3.07362 10.19167 -0.006406 0.007152 0.010144
12.57022 3.60957 9.21204 0.009712 -0.006469 0.004269
12.96281 4.32644 8.13302 0.019108 0.002023 -0.002850
0.90058 4.54377 7.84439 -0.021912 0.002511 -0.017413
1.86279 4.18584 8.72435 0.001653 -0.009512 0.001368
11.08001 5.90296 7.93639 0.001544 0.002990 -0.007648
10.87245 7.03242 7.02375 -0.002707 -0.002990 0.001789
11.51275 6.74804 5.80859 0.009886 -0.021182 0.011147
12.29420 5.49811 5.98898 0.016426 -0.008190 -0.014275
11.38799 7.57636 4.69606 -0.007200 0.000182 -0.004936
10.63148 8.72325 4.91439 -0.012447 0.021420 -0.014642
10.10997 9.05376 6.16702 0.000062 -0.000944 0.005480
10.19017 8.21581 7.26702 -0.004904 -0.007329 0.026931
9.33174 10.30222 6.04534 0.031008 -0.035192 -0.057171
10.09834 9.70958 3.93740 0.005995 -0.005475 -0.003698
8.61919 11.74091 4.16282 0.012804 -0.006736 0.019918
7.82645 11.63431 3.01658 -0.011920 0.011379 -0.006085
7.04373 12.71263 2.60135 0.000918 -0.012132 -0.012188
7.05730 0.36334 3.34502 -0.003673 0.000020 -0.010113
7.89452 0.48194 4.46013 0.007970 0.008883 0.014891
8.67546 12.95221 4.86492 -0.011603 -0.004926 -0.016652
5.60618 1.72745 1.95189 -0.000981 0.003409 -0.009345
4.42516 2.46614 2.07242 0.025045 -0.010910 -0.017527
3.76893 2.87837 0.91522 -0.005840 0.007869 0.019913
4.27110 2.54944 13.12340 0.008714 -0.012375 0.001911
5.44815 1.80692 13.02738 0.000987 -0.005906 -0.002292
6.13528 1.40166 0.70056 -0.019379 0.013348 0.015789
12.07977 6.89399 10.96564 -0.003504 0.005725 -0.009769
3.39199 8.55291 1.85617 -0.002769 -0.008161 -0.018378
6.19087 2.16369 8.85423 0.001986 -0.008693 -0.002794
8.41976 7.48259 12.33558 -0.011213 -0.013201 -0.009452
13.38461 13.07467 4.38939 0.002735 0.001772 -0.006155
12.27181 1.06523 10.89242 0.017077 0.009428 0.002577
6.70977 5.66352 4.90150 -0.002014 -0.015789 -0.000656
3.74463 9.71994 9.46558 0.009600 -0.017589 -0.011132
12.04269 5.06516 7.33642 0.001403 0.000628 -0.007507
9.30641 10.61742 4.68262 0.001487 0.005474 0.000621
3.80213 11.18041 6.72478 0.006673 0.012475 0.010517
12.20661 4.88120 12.12876 0.007580 0.018812 0.001026
12.53636 8.99781 10.08333 0.006313 -0.021243 0.013428
3.08911 6.31044 2.48581 0.002283 -0.002975 -0.000753
3.31867 10.54120 0.60581 0.007124 0.006049 -0.001027
12.25861 11.52618 12.63564 0.016449 0.019294 0.018600
7.75393 1.06520 10.22285 0.010933 -0.028246 0.008479
4.81911 3.84026 7.97062 -0.007925 0.007516 -0.010012
9.76861 5.78821 13.27539 -0.029347 0.012524 -0.023149
6.51944 8.45983 11.34032 0.018126 -0.009710 0.010405
10.91626 2.79537 2.60131 -0.000885 -0.000758 -0.009192
11.94106 11.34728 5.04665 -0.013281 -0.024228 -0.009648
1.50695 1.25794 4.57144 -0.004119 -0.004029 0.000728
10.34667 13.37734 10.30813 -0.023373 -0.008921 0.009294
2.28675 3.68797 10.98117 -0.039421 -0.003847 -0.049564
1.22257 1.00613 10.82884 -0.012727 0.009480 0.000311
4.69650 4.46474 5.11939 0.004458 0.001141 -0.005138
8.17755 7.47040 4.88979 0.023946 0.012375 -0.008043
2.00813 8.14820 9.14970 -0.051519 -0.024197 0.006016
5.91310 10.65604 9.36192 -0.003193 0.000199 0.001981
6.24381 1.44498 3.14773 -0.003093 0.006559 -0.003815
10.53066 5.69509 9.01708 0.000699 0.001797 -0.000053
13.03659 4.93187 5.20557 -0.025371 0.014365 0.021575
8.77644 10.91884 6.95023 -0.025386 0.027552 0.046405
10.24205 9.73199 2.72971 -0.000407 -0.002491 0.007951
1.35638 9.94066 11.91686 -0.003770 0.003352 -0.007777
1.05552 5.30737 0.50227 -0.000529 -0.001344 0.005513
5.23082 10.42027 2.41570 0.005257 0.004631 0.002078
5.40113 11.69218 4.54429 0.015399 0.013778 0.001325
2.21917 9.30832 6.20585 -0.016514 -0.002829 0.014629
2.06145 8.02498 4.08108 0.008636 0.013582 0.002456
6.51498 11.65030 6.72308 0.006638 -0.005518 -0.003759
7.53077 0.10433 7.74105 0.000737 -0.003944 0.001430
3.61609 1.74099 8.50607 -0.001158 -0.001796 -0.000477
2.59421 13.23352 7.49147 -0.005141 0.001864 -0.000600
5.40043 6.22404 9.65547 0.009909 -0.006672 0.000896
8.93128 3.32747 11.88434 -0.016027 0.013450 -0.003541
10.28210 7.74884 0.77351 0.001345 0.006932 -0.002184
12.01943 9.49194 0.85637 0.005523 0.001952 0.005488
10.17282 11.51844 11.01095 0.002739 -0.001802 -0.009020
8.44092 9.76476 10.89204 0.003764 0.001761 -0.005756
1.24656 11.88762 0.10515 0.014123 -0.004209 -0.008667
1.80827 12.58122 2.42460 0.002739 -0.000060 -0.000639
11.07487 13.13520 3.23947 0.001088 -0.001477 -0.002136
10.51575 12.34119 0.96732 -0.004106 0.002696 -0.004956
1.47115 1.83517 7.59830 0.005403 -0.000899 -0.002387
10.91809 12.28964 7.70255 0.000789 0.001560 -0.001132
9.79574 1.12551 11.92788 0.000716 0.004270 0.000178
9.14697 1.91136 0.69535 -0.010360 0.000345 0.001032
13.27007 2.69125 1.63715 0.006409 0.003240 0.002985
0.47462 1.85949 12.88268 0.001617 0.001515 -0.000796
8.94643 4.09859 1.17609 -0.000351 0.002206 -0.021411
7.03914 5.28132 2.22993 0.000674 0.000037 0.002715
8.49102 4.16431 6.12084 0.000608 -0.001231 0.003001
10.38499 2.92749 5.05614 0.009098 -0.005218 0.005673
7.24651 9.14701 7.21423 -0.010754 -0.014267 -0.003350
3.13123 6.19196 7.16866 -0.000032 0.001668 -0.001012
1.09881 10.20034 9.27678 -0.002292 0.004579 0.002353
13.41339 12.20073 9.92134 -0.000577 -0.001092 0.001637
3.58020 0.31735 11.51731 0.004329 -0.008898 0.001156
4.74253 11.73222 11.01174 0.000209 -0.000193 -0.001048
13.25158 3.37902 11.20424 0.005012 -0.001828 -0.009761
11.51427 3.44735 9.42327 -0.005917 -0.000215 0.006632
1.16776 5.02653 6.90385 0.000606 -0.006021 0.001499
2.91549 4.39338 8.53572 0.000992 -0.003431 -0.002780
11.81870 7.32762 3.72563 -0.001364 -0.001809 -0.001035
9.74130 8.46041 8.23063 0.005150 -0.005997 -0.012240
7.79685 10.69446 2.46580 -0.003305 0.004531 -0.002964
6.38981 12.60134 1.73759 0.002630 0.002911 0.003984
7.88851 1.41979 5.01212 0.001075 0.000102 -0.001302
9.30334 13.04085 5.74875 0.006338 0.005125 0.010501
4.05511 2.72193 3.06589 -0.001471 0.006868 0.013923
2.85639 3.47032 1.00532 0.003696 -0.002451 0.002966
5.85036 1.52391 12.05405 -0.008836 0.000048 0.007018
7.06678 0.84501 0.61030 0.007780 -0.006418 -0.002453
11.29753 6.63611 10.35483 0.006409 -0.001863 0.004154
3.74142 2.87388 12.22987 -0.006061 0.000004 0.001136
-----------------------------------------------------------------------------------
total drift: -0.029403 -0.040496 0.039359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6454363831 eV
energy without entropy= -1428.6942069499 energy(sigma->0) = -1428.66169324
d Force = 0.7157729E-04[-0.806E-04, 0.224E-03] d Energy = 0.9188649E-04-0.203E-04
d Force = 0.2298442E+00[ 0.230E+00, 0.230E+00] d Ewald = 0.2298448E+00-0.553E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1473280E-03 (-0.3771652E-02)
number of electron 692.0000098 magnetization
augmentation part 29.5085343 magnetization
free energy = -0.142864558381E+04 energy without entropy= -0.142869435760E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.6241571E-04 (-0.7866806E-04)
number of electron 692.0000098 magnetization
augmentation part 29.5086896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
0.9710
free energy = -0.142864564623E+04 energy without entropy= -0.142869441423E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) : 0.4087880E-05 (-0.1642466E-05)
number of electron 692.0000098 magnetization
augmentation part 29.5086896 magnetization
free energy = -0.142864564214E+04 energy without entropy= -0.142869442590E+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 -55.2476 3 -55.2650 4 -57.1723 5 -55.1111
6 -55.3148 7 -55.3314 8 -55.2164 9 -57.2542 10 -57.2741
11 -55.3617 12 -54.4480 13 -54.3269 14 -55.8786 15 -54.3789
16 -54.4974 17 -55.6870 18 -54.2659 19 -54.3677 20 -55.4112
21 -54.4203 22 -54.2593 23 -57.4339 24 -55.5403 25 -55.5353
26 -57.4707 27 -55.4381 28 -55.5441 29 -55.5135 30 -55.3616
31 -57.4109 32 -57.4545 33 -55.3270 34 -54.1346 35 -54.0827
36 -55.4450 37 -53.8942 38 -54.1542 39 -55.5889 40 -54.1555
41 -54.3235 42 -55.2718 43 -54.2854 44 -54.1457 45 -57.3206
46 -55.3480 47 -55.4283 48 -57.3126 49 -55.2970 50 -55.4979
51 -55.2708 52 -55.2179 53 -56.9565 54 -57.5101 55 -55.3852
56 -54.2164 57 -54.3051 58 -55.7140 59 -54.1892 60 -54.2866
61 -55.9908 62 -54.3995 63 -54.5728 64 -55.4163 65 -54.6757
66 -54.5176 67 -57.2306 68 -55.4039 69 -55.3991 70 -57.2881
71 -55.2403 72 -55.3420 73 -55.3946 74 -55.3248 75 -57.3326
76 -57.1763 77 -55.3202 78 -54.1848 79 -54.2373 80 -55.7605
81 -54.1475 82 -54.1977 83 -56.4661 84 -55.0557 85 -55.0463
86 -56.0615 87 -55.1962 88 -54.6358 89 -57.8861 90 -55.6139
91 -55.6190 92 -57.7311 93 -55.4251 94 -55.4534 95 -55.4351
96 -55.4142 97 -57.3612 98 -57.3042 99 -55.4551 100 -54.5549
101 -54.4413 102 -55.8785 103 -54.3279 104 -54.5331 105 -55.4735
106 -53.8017 107 -53.8634 108 -53.6599 109 -53.9888 110 -54.0595
111 -70.2748 112 -70.6323 113 -70.9143 114 -70.8818 115 -70.6994
116 -70.5765 117 -70.6046 118 -70.6973 119 -71.2007 120 -70.8041
121 -77.2716 122 -75.8432 123 -75.8175 124 -75.9553 125 -76.0111
126 -76.8748 127 -76.1082 128 -76.1923 129 -76.1478 130 -76.1581
131 -77.3051 132 -76.0997 133 -75.9485 134 -75.5386 135 -75.7611
136 -77.1947 137 -75.8607 138 -76.0215 139 -76.0198 140 -75.8846
141 -77.1431 142 -76.7055 143 -76.4542 144 -76.0790 145 -75.9940
146 -37.9699 147 -38.1247 148 -37.6346 149 -37.6437 150 -37.7674
151 -37.7727 152 -37.4797 153 -37.5232 154 -37.7583 155 -37.6588
156 -38.4076 157 -38.2160 158 -37.2915 159 -37.4170 160 -36.9718
161 -37.2949 162 -37.3483 163 -37.4357 164 -37.5872 165 -37.4547
166 -38.3027 167 -38.1366 168 -37.2475 169 -37.7278 170 -37.4187
171 -37.4458 172 -37.6401 173 -37.7313 174 -38.0374 175 -37.8717
176 -38.1740 177 -38.2726 178 -37.2799 179 -37.6872 180 -37.3789
181 -37.2115 182 -37.8888 183 -38.1247 184 -38.1942 185 -37.7519
186 -38.3393 187 -38.3651 188 -37.7145 189 -37.7535 190 -37.6115
191 -37.8290 192 -36.9003 193 -37.0548 194 -37.3368 195 -37.5873
196 -39.8474 197 -36.8157
E-fermi : -0.4029 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9942 2.00000
2 -22.6702 2.00000
3 -22.6674 2.00000
4 -22.6313 2.00000
5 -22.6124 2.00000
6 -22.5746 2.00000
7 -22.5613 2.00000
8 -22.5422 2.00000
9 -22.4689 2.00000
10 -22.4501 2.00000
11 -22.4084 2.00000
12 -22.4008 2.00000
13 -22.3542 2.00000
14 -22.2948 2.00000
15 -22.2232 2.00000
16 -22.1090 2.00000
17 -22.0842 2.00000
18 -21.9881 2.00000
19 -21.9363 2.00000
20 -21.9038 2.00000
21 -21.8862 2.00000
22 -21.8653 2.00000
23 -21.8025 2.00000
24 -21.7376 2.00000
25 -21.4887 2.00000
26 -20.2799 2.00000
27 -19.9576 2.00000
28 -19.8914 2.00000
29 -19.8780 2.00000
30 -19.7767 2.00000
31 -19.7429 2.00000
32 -19.7359 2.00000
33 -19.6921 2.00000
34 -19.6475 2.00000
35 -19.3850 2.00000
36 -18.1684 2.00000
37 -18.1052 2.00000
38 -17.9791 2.00000
39 -17.9310 2.00000
40 -17.7590 2.00000
41 -17.2862 2.00000
42 -17.1355 2.00000
43 -17.1201 2.00000
44 -16.9801 2.00000
45 -16.9084 2.00000
46 -16.8501 2.00000
47 -16.7666 2.00000
48 -16.6916 2.00000
49 -16.5956 2.00000
50 -16.4046 2.00000
51 -16.0247 2.00000
52 -15.9581 2.00000
53 -15.8612 2.00000
54 -15.7569 2.00000
55 -15.6284 2.00000
56 -15.3686 2.00000
57 -15.2784 2.00000
58 -15.2542 2.00000
59 -15.0677 2.00000
60 -15.0155 2.00000
61 -14.9961 2.00000
62 -14.7866 2.00000
63 -14.7556 2.00000
64 -14.7261 2.00000
65 -14.4252 2.00000
66 -14.3403 2.00000
67 -14.2920 2.00000
68 -14.2250 2.00000
69 -14.1992 2.00000
70 -14.1795 2.00000
71 -14.0918 2.00000
72 -14.0324 2.00000
73 -13.9941 2.00000
74 -13.9723 2.00000
75 -13.9297 2.00000
76 -13.8711 2.00000
77 -13.7155 2.00000
78 -13.6475 2.00000
79 -13.4946 2.00000
80 -13.3880 2.00000
81 -13.0458 2.00000
82 -12.9249 2.00000
83 -12.8880 2.00000
84 -12.7897 2.00000
85 -12.6641 2.00000
86 -12.5723 2.00000
87 -12.5470 2.00000
88 -12.5083 2.00000
89 -12.4500 2.00000
90 -12.2902 2.00000
91 -12.1752 2.00000
92 -12.0046 2.00000
93 -11.9726 2.00000
94 -11.7494 2.00000
95 -11.6975 2.00000
96 -11.6241 2.00000
97 -11.4672 2.00000
98 -11.4540 2.00000
99 -11.3247 2.00000
100 -11.2134 2.00000
101 -11.1699 2.00000
102 -11.0727 2.00000
103 -11.0460 2.00000
104 -10.9947 2.00000
105 -10.9810 2.00000
106 -10.9002 2.00000
107 -10.8342 2.00000
108 -10.6938 2.00000
109 -10.6562 2.00000
110 -10.5726 2.00000
111 -10.5506 2.00000
112 -10.5345 2.00000
113 -10.4231 2.00000
114 -10.3810 2.00000
115 -10.3413 2.00000
116 -10.2705 2.00000
117 -10.2664 2.00000
118 -10.2069 2.00000
119 -10.1867 2.00000
120 -10.1112 2.00000
121 -10.0565 2.00000
122 -10.0065 2.00000
123 -9.9201 2.00000
124 -9.8019 2.00000
125 -9.7132 2.00000
126 -9.5759 2.00000
127 -9.4749 2.00000
128 -9.4185 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 -3797.81161 177.64923 -2950.24942 -166.28797 2243.02658 1147.67647
Hartree 6035.23806 9719.16856 6534.08151 -297.69542 1144.08369 226.60866
E(xc) -2772.65668 -2774.24088 -2772.07161 1.02213 5.75336 4.93689
Local -10871.40774-18616.97020-12270.57286 491.36077 -3316.79683 -1293.52103
n-local -1259.76452 -1258.71687 -1257.99082 -8.26267 0.19139 -5.22424
augment 137.10587 139.38284 140.80579 -0.36392 2.30597 0.20104
Kinetic 11613.28404 11701.44635 11661.15971 -17.50585 -79.89026 -76.23616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1981884 -16.4665944 -19.0233087 2.2670781 -1.3260915 4.4416284
in kB -13.1729382 -10.7392518 -12.4067003 1.4785524 -0.8648558 2.8967596
external PRESSURE = -12.1062967 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
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0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.649E+02 0.180E+02 0.125E+02 -.691E+02 -.202E+02 -.162E+02 0.417E+01 0.217E+01 0.375E+01 0.389E-03 -.307E-03 0.468E-04
0.651E+02 0.122E+02 -.882E+01 -.707E+02 -.124E+02 0.104E+02 0.557E+01 0.222E+00 -.155E+01 0.345E-03 -.155E-03 0.233E-03
-.624E+02 -.319E+02 -.495E+02 0.665E+02 0.335E+02 0.534E+02 -.403E+01 -.166E+01 -.385E+01 0.487E-04 -.164E-03 -.826E-04
-.713E+02 -.827E+01 -.316E+02 0.770E+02 0.801E+01 0.303E+02 -.576E+01 0.263E+00 0.132E+01 0.218E-04 0.127E-03 0.312E-03
0.117E+02 -.742E+01 0.425E+02 -.110E+02 0.772E+01 -.484E+02 -.735E+00 -.301E+00 0.589E+01 0.494E-03 0.149E-03 -.210E-04
0.485E+02 -.341E+02 0.474E+02 -.523E+02 0.370E+02 -.507E+02 0.384E+01 -.284E+01 0.330E+01 0.250E-03 0.172E-03 -.173E-04
-.189E+01 0.148E+02 -.592E+02 0.144E+01 -.146E+02 0.649E+02 0.452E+00 -.217E+00 -.569E+01 0.364E-03 -.651E-04 0.157E-04
-.377E+02 0.289E+02 -.381E+02 0.417E+02 -.316E+02 0.413E+02 -.399E+01 0.268E+01 -.318E+01 0.880E-04 0.119E-03 0.669E-04
-.401E+02 -.252E+02 -.920E+01 0.448E+02 0.288E+02 0.929E+01 -.472E+01 -.360E+01 -.904E-01 0.135E-03 -.203E-03 0.117E-03
0.554E+02 0.320E+02 0.177E+02 -.602E+02 -.354E+02 -.178E+02 0.485E+01 0.338E+01 0.876E-01 0.461E-04 -.249E-03 0.202E-03
0.416E+02 0.311E+02 0.383E+02 -.449E+02 -.355E+02 -.407E+02 0.324E+01 0.444E+01 0.241E+01 -.936E-05 0.571E-04 0.268E-04
0.479E+02 0.297E+02 0.110E+02 -.537E+02 -.297E+02 -.118E+02 0.588E+01 0.130E-01 0.833E+00 0.303E-04 0.239E-03 -.593E-05
-.458E+02 -.332E+02 -.480E+02 0.486E+02 0.375E+02 0.508E+02 -.282E+01 -.427E+01 -.277E+01 -.216E-04 -.137E-03 -.234E-03
-.680E+02 -.652E+01 -.528E+02 0.738E+02 0.584E+01 0.543E+02 -.576E+01 0.679E+00 -.154E+01 -.135E-03 0.328E-03 0.449E-04
0.523E+01 -.265E+02 -.580E+02 -.687E+01 0.281E+02 0.632E+02 0.164E+01 -.168E+01 -.518E+01 -.174E-03 -.147E-03 -.185E-04
0.730E+02 0.113E+02 -.559E+00 -.788E+02 -.121E+02 0.174E+01 0.573E+01 0.780E+00 -.117E+01 -.496E-04 -.145E-03 -.181E-03
-.338E+02 -.271E+02 0.652E+02 0.353E+02 0.296E+02 -.704E+02 -.149E+01 -.251E+01 0.515E+01 -.866E-04 0.367E-03 0.120E-03
-.410E+02 -.185E+02 0.149E+02 0.468E+02 0.195E+02 -.160E+02 -.576E+01 -.107E+01 0.104E+01 0.250E-03 0.465E-03 0.601E-03
-.405E+02 0.217E+02 0.638E+02 0.428E+02 -.230E+02 -.690E+02 -.231E+01 0.135E+01 0.526E+01 0.609E-04 0.259E-03 -.188E-04
0.240E+02 -.179E+02 -.566E+02 -.264E+02 0.192E+02 0.618E+02 0.239E+01 -.137E+01 -.522E+01 -.268E-04 0.158E-03 -.121E-03
0.231E+02 0.500E+02 0.553E+02 -.232E+02 -.551E+02 -.583E+02 0.956E-01 0.504E+01 0.299E+01 0.114E-03 0.430E-04 -.262E-03
0.381E+02 0.214E+02 0.617E+02 -.417E+02 -.221E+02 -.664E+02 0.352E+01 0.609E+00 0.464E+01 0.556E-04 -.500E-03 0.472E-04
-.790E+00 -.467E+02 -.371E+02 0.727E+00 0.518E+02 0.401E+02 0.642E-01 -.507E+01 -.294E+01 -.199E-03 0.211E-03 0.168E-03
-.273E+02 -.338E+02 -.467E+02 0.306E+02 0.342E+02 0.515E+02 -.333E+01 -.462E+00 -.479E+01 0.148E-03 0.168E-03 -.180E-03
0.376E+02 -.163E+02 -.444E+02 -.396E+02 0.177E+02 0.498E+02 0.199E+01 -.141E+01 -.537E+01 -.962E-03 -.241E-03 -.157E-04
0.443E+02 -.303E+02 -.178E+02 -.491E+02 0.334E+02 0.183E+02 0.479E+01 -.314E+01 -.501E+00 -.392E-03 -.745E-04 -.602E-03
-.134E+02 0.260E+02 0.250E+02 0.155E+02 -.276E+02 -.301E+02 -.213E+01 0.154E+01 0.510E+01 0.387E-03 0.544E-03 -.173E-04
-.393E+02 0.365E+02 0.212E+02 0.443E+02 -.395E+02 -.218E+02 -.492E+01 0.296E+01 0.542E+00 0.239E-03 0.636E-04 0.113E-04
0.551E+02 0.338E+01 0.311E+02 -.607E+02 -.525E+01 -.354E+02 0.556E+01 0.187E+01 0.431E+01 -.116E-03 0.678E-03 0.567E-04
0.105E+02 -.187E+02 0.167E+02 -.135E+02 0.205E+02 -.215E+02 0.296E+01 -.182E+01 0.483E+01 0.384E-03 0.480E-03 -.351E-03
-----------------------------------------------------------------------------------------------
0.104E+02 0.408E+01 0.597E+02 0.767E-12 -.583E-12 -.117E-11 -.104E+02 -.413E+01 -.597E+02 0.183E-01 0.118E-01 0.265E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62283 6.00688 11.88489 -0.005851 -0.027700 0.005876
0.31090 6.71473 12.48624 0.009770 0.000329 0.007966
0.39482 7.98658 11.90121 -0.000142 0.008583 -0.004424
12.78603 8.09382 10.86895 -0.010076 0.001693 -0.008207
1.31458 8.93591 12.33198 0.008936 -0.018507 0.011231
2.12457 8.52957 13.38608 0.002060 -0.000194 0.007126
2.05072 7.25076 0.48669 -0.015133 -0.004166 -0.015471
1.14892 6.29108 0.04192 0.001672 0.009031 0.003719
2.89356 7.23266 1.70906 0.009313 0.004321 0.009954
3.01378 9.36849 0.75434 -0.008300 -0.007886 -0.005387
3.65554 9.13906 3.12449 0.001745 0.009956 0.015975
4.59542 10.15895 3.25924 -0.001097 0.004004 0.001744
4.68716 10.87660 4.45333 -0.022420 -0.013652 0.016412
3.83264 10.55224 5.50574 -0.006091 -0.023765 -0.034354
2.89594 9.51781 5.37789 0.028451 0.021593 -0.013264
2.80775 8.81216 4.19184 -0.016258 -0.000190 0.016139
4.48230 12.35596 7.02290 -0.012039 -0.001679 0.005794
5.87015 12.45665 7.06418 0.009665 -0.001141 0.004842
6.44803 0.04667 7.64426 0.002384 -0.008051 -0.006125
5.63394 1.05286 8.16552 0.011333 0.028960 0.015729
4.24198 0.95996 8.08075 0.002812 0.002896 -0.002559
3.67163 13.37753 7.50482 -0.008750 -0.002819 0.001096
7.17828 2.07994 9.87074 -0.012469 0.020548 -0.000004
7.30026 3.45382 10.43117 0.002030 0.011356 0.005507
6.35025 4.26768 9.80633 -0.004750 0.017252 -0.004279
5.66629 3.46583 8.76999 0.010688 0.005714 0.002251
6.15385 5.60432 10.14018 -0.008330 -0.009074 -0.012691
7.02534 6.09150 11.10542 0.017011 0.002948 0.010942
7.99643 5.28597 11.70612 -0.001691 -0.007149 0.001171
8.15831 3.93608 11.41347 0.012872 0.007125 0.013794
8.85174 6.14555 12.55250 0.025884 -0.004529 0.025758
7.22442 7.48887 11.57270 -0.009782 0.007594 -0.007791
9.27766 8.60378 12.52984 -0.007587 0.001476 -0.002235
10.26778 8.55400 0.04642 0.001596 0.002228 0.007539
11.25453 9.52989 0.08262 0.008580 0.014109 -0.000742
11.23374 10.57868 12.63694 -0.010725 -0.015435 0.008526
10.21060 10.67253 11.69413 0.006095 0.013738 -0.011148
9.23439 9.68386 11.63384 0.008114 0.000874 -0.005571
12.58132 12.02572 0.42074 0.000893 -0.004678 -0.015616
0.44971 12.15229 0.79913 -0.009337 0.002736 -0.001848
0.76695 12.55182 2.10278 -0.001149 0.003133 0.007644
13.20582 12.85821 2.99107 -0.001687 -0.003725 0.006024
11.87242 12.83813 2.55872 0.005173 0.003967 -0.000408
11.55474 12.40830 1.28654 0.005484 -0.003179 -0.009091
12.55073 12.38054 5.28554 0.009130 0.018265 0.006380
12.60374 13.09853 6.56419 -0.002617 0.000892 0.007311
0.18742 0.47991 6.49744 0.012174 0.001493 -0.010550
0.67309 0.52664 5.07372 0.002390 0.001782 0.005940
0.60661 1.17370 7.62969 -0.014471 -0.008648 0.000384
13.30641 0.97223 8.77815 0.002526 -0.003553 0.020177
12.14354 0.20699 8.75641 -0.004646 -0.000439 -0.008378
11.77936 12.95929 7.66914 0.003046 0.008254 0.002457
11.45061 0.31183 10.05292 0.007182 0.008987 -0.010970
0.03967 1.49847 10.19211 -0.002532 -0.006308 -0.011116
11.91259 1.48453 12.20823 0.001957 0.002028 -0.000306
10.56206 1.49915 12.60452 -0.003871 -0.004080 -0.004375
10.19525 1.94781 0.40171 0.006282 0.002738 0.004777
11.16595 2.41355 1.29030 -0.012554 0.005066 0.005011
12.51212 2.37461 0.91889 -0.006815 -0.002890 0.003778
12.88649 1.90226 13.13467 -0.003920 -0.006891 -0.006968
9.77003 3.41332 3.05114 0.012945 -0.014924 -0.006221
8.82034 4.06107 2.25417 -0.006480 0.002510 0.001735
7.75722 4.74466 2.85164 -0.009276 0.002617 -0.000023
7.63198 4.78487 4.23888 -0.012634 0.009205 0.007665
8.57744 4.11934 5.03277 -0.021195 0.015698 -0.005599
9.63449 3.43386 4.44752 -0.003347 0.002534 0.003331
5.39715 5.41185 5.40900 -0.011350 0.007119 0.009515
5.12036 6.55482 6.35611 -0.000433 -0.024009 -0.016960
6.23029 7.40799 6.34539 -0.008709 0.022892 0.016525
7.17770 6.91490 5.32328 -0.004465 -0.010472 -0.008913
6.37318 8.49402 7.20634 0.011640 0.002302 -0.005443
5.30142 8.70641 8.06143 -0.006832 -0.001442 0.005315
4.14826 7.91995 8.02493 -0.008051 -0.003130 0.004630
4.02573 6.81067 7.18370 0.002546 0.010592 -0.003502
3.14502 8.54854 8.93301 0.046381 0.019001 -0.001647
5.10169 9.81220 9.02853 -0.011485 -0.004533 -0.002364
3.04012 10.84439 10.00017 0.027580 -0.019085 -0.002126
1.67636 11.00120 9.73122 -0.018011 0.006740 -0.001259
1.01182 12.17398 10.08186 -0.014009 0.007953 0.000805
1.71833 13.25373 10.62070 -0.005448 -0.035293 -0.011081
3.04841 13.05265 11.00498 0.001791 0.015624 0.006439
3.70233 11.85330 10.72155 -0.011227 0.008345 0.005380
1.50627 3.63551 10.02282 0.044295 -0.003555 0.043214
0.10052 3.07363 10.19163 -0.004425 0.005243 0.009944
12.57032 3.60959 9.21216 0.010174 -0.005171 0.002391
12.96280 4.32628 8.13299 0.020006 0.003555 -0.003893
0.90058 4.54360 7.84418 -0.021499 0.000344 -0.017564
1.86290 4.18555 8.72400 -0.000461 -0.010161 0.000017
11.08001 5.90287 7.93641 0.002682 -0.000508 -0.005731
10.87246 7.03225 7.02383 -0.003001 -0.001637 0.000122
11.51274 6.74785 5.80865 0.008750 -0.019117 0.009255
12.29411 5.49794 5.98893 0.014045 -0.008601 -0.009673
11.38793 7.57621 4.69614 -0.007615 0.000944 -0.006051
10.63142 8.72314 4.91442 -0.011530 0.019020 -0.013341
10.10998 9.05364 6.16709 0.000459 -0.002793 0.006049
10.19020 8.21562 7.26708 -0.005118 -0.005003 0.025929
9.33179 10.30203 6.04541 0.026168 -0.028954 -0.049714
10.09833 9.70947 3.93744 0.004735 -0.004818 -0.002178
8.61926 11.74080 4.16294 0.011065 -0.004244 0.022912
7.82649 11.63424 3.01671 -0.011014 0.011931 -0.005612
7.04393 12.71272 2.60147 0.000516 -0.012689 -0.012023
7.05757 0.36342 3.34519 -0.005216 0.000966 -0.012743
7.89476 0.48198 4.46024 0.008765 0.006601 0.015333
8.67551 12.95213 4.86508 -0.008027 -0.006753 -0.015006
5.60640 1.72755 1.95198 -0.002836 0.004033 -0.011096
4.42535 2.46629 2.07264 0.029835 -0.012058 -0.018891
3.76897 2.87845 0.91551 -0.005562 0.007145 0.021338
4.27083 2.54929 13.12362 0.009969 -0.013963 0.003500
5.44790 1.80674 13.02742 -0.002213 -0.005915 -0.002233
6.13523 1.40153 0.70049 -0.020184 0.014538 0.020074
12.07992 6.89364 10.96577 -0.002150 0.008119 -0.009855
3.39195 8.55306 1.85628 -0.001782 -0.008347 -0.017982
6.19106 2.16388 8.85439 0.001781 -0.009773 -0.003310
8.41984 7.48273 12.33563 -0.010064 -0.012618 -0.010395
13.38455 13.07459 4.38939 0.002486 0.001458 -0.006684
12.27162 1.06532 10.89228 0.015843 0.009275 0.002948
6.70958 5.66362 4.90150 -0.001483 -0.019132 -0.002955
3.74446 9.71983 9.46540 0.006988 -0.018219 -0.010113
12.04259 5.06498 7.33643 0.002568 0.000261 -0.008464
9.30636 10.61730 4.68284 0.003243 0.003947 -0.004811
3.80226 11.18042 6.72501 0.007438 0.014130 0.010717
12.20682 4.88101 12.12899 0.007091 0.015539 0.002916
12.53653 8.99746 10.08333 0.006231 -0.019280 0.010451
3.08907 6.31063 2.48616 0.001774 -0.002020 0.000978
3.31868 10.54120 0.60567 0.007742 0.005628 -0.000710
12.25886 11.52638 12.63538 0.016029 0.018367 0.020709
7.75366 1.06515 10.22329 0.007903 -0.024151 0.009758
4.81943 3.84035 7.97032 -0.004646 0.008334 -0.008715
9.76873 5.78844 13.27553 -0.025994 0.010940 -0.020723
6.51975 8.46007 11.34011 0.018108 -0.007073 0.007982
10.91614 2.79543 2.60125 -0.000969 -0.001171 -0.010817
11.94099 11.34714 5.04665 -0.011672 -0.020282 -0.009094
1.50695 1.25782 4.57139 -0.003964 -0.004909 0.000778
10.34636 13.37748 10.30796 -0.021357 -0.006684 0.007329
2.28716 3.68754 10.98072 -0.034667 -0.005400 -0.046947
1.22244 1.00604 10.82898 -0.015124 0.008664 -0.000473
4.69630 4.46472 5.11921 0.004585 0.002186 -0.005634
8.17758 7.47034 4.88986 0.021773 0.011245 -0.006204
2.00783 8.14803 9.14968 -0.041498 -0.021208 0.003673
5.91285 10.65604 9.36180 -0.003948 0.000436 0.001191
6.24422 1.44524 3.14782 -0.001629 0.005907 -0.004875
10.53078 5.69494 9.01715 0.000441 0.002302 0.000172
13.03639 4.93164 5.20556 -0.023467 0.011717 0.018398
8.77647 10.91877 6.95038 -0.021148 0.022349 0.041455
10.24196 9.73195 2.72976 -0.000823 -0.002512 0.008415
1.35645 9.94046 11.91679 -0.003618 0.003433 -0.007673
1.05552 5.30743 0.50275 -0.000259 -0.001955 0.006448
5.23090 10.42040 2.41590 0.005716 0.005128 0.001552
5.40121 11.69226 4.54453 0.015181 0.013398 0.001263
2.21897 9.30864 6.20588 -0.015991 -0.002894 0.013070
2.06129 8.02542 4.08106 0.007526 0.012361 0.001520
6.51516 11.65028 6.72323 0.006064 -0.005109 -0.003491
7.53095 0.10448 7.74119 0.001428 -0.004549 0.001241
3.61633 1.74126 8.50601 -0.000271 -0.001948 -0.000405
2.59432 13.23359 7.49154 -0.003870 0.003279 -0.000205
5.40073 6.22409 9.65520 0.010180 -0.005932 0.000829
8.93106 3.32763 11.88481 -0.016232 0.013058 -0.003889
10.28203 7.74920 0.77365 0.001108 0.006740 -0.002215
12.01942 9.49237 0.85647 0.004653 0.001444 0.005507
10.17331 11.51831 11.01038 0.003174 -0.001670 -0.009015
8.44145 9.76464 10.89146 0.004242 0.001929 -0.005918
1.24681 11.88761 0.10521 0.014178 -0.004446 -0.008588
1.80830 12.58114 2.42478 0.002968 -0.000150 -0.000767
11.07483 13.13523 3.23935 0.001842 -0.001626 -0.002821
10.51588 12.34133 0.96703 -0.003079 0.002840 -0.004676
1.47121 1.83498 7.59825 0.004214 -0.001505 -0.002270
10.91793 12.28980 7.70244 -0.000968 0.000357 -0.001175
9.79548 1.12572 11.92772 0.000662 0.003860 -0.000243
9.14674 1.91148 0.69533 -0.009453 0.000172 -0.000029
13.26996 2.69118 1.63705 0.005929 0.003202 0.003074
0.47437 1.85943 12.88253 0.002927 0.001411 -0.000632
8.94623 4.09865 1.17593 -0.000198 0.001913 -0.020068
7.03890 5.28143 2.22987 0.002113 -0.000974 0.003297
8.49091 4.16436 6.12075 0.000834 -0.001202 0.002760
10.38489 2.92753 5.05600 0.008998 -0.005164 0.005679
7.24631 9.14688 7.21412 -0.010378 -0.013305 -0.002758
3.13097 6.19203 7.16857 -0.000061 0.000884 -0.001501
1.09854 10.20015 9.27677 -0.001734 0.004791 0.002405
13.41313 12.20072 9.92136 0.001435 -0.002025 0.001854
3.58001 0.31722 11.51730 0.003932 -0.009158 0.000792
4.74239 11.73201 11.01162 -0.001166 0.000586 -0.001107
13.25194 3.37907 11.20421 0.004447 -0.001673 -0.008367
11.51441 3.44752 9.42346 -0.007576 -0.000729 0.007437
1.16771 5.02626 6.90354 0.000263 -0.006466 0.002228
2.91555 4.39298 8.53526 0.002151 -0.003411 -0.003317
11.81859 7.32759 3.72563 -0.001332 -0.002425 -0.000269
9.74136 8.46026 8.23071 0.005332 -0.006273 -0.012592
7.79691 10.69436 2.46593 -0.003716 0.005428 -0.002753
6.39001 12.60150 1.73768 0.002974 0.003162 0.004496
7.88887 1.41976 5.01221 0.001100 0.002018 -0.000215
9.30351 13.04067 5.74895 0.004064 0.005176 0.008053
4.05560 2.72229 3.06611 -0.002064 0.007270 0.015513
2.85652 3.47048 1.00574 0.003108 -0.002159 0.003022
5.84993 1.52368 12.05402 -0.009194 -0.000319 0.007382
7.06672 0.84492 0.61010 0.008018 -0.006863 -0.002394
11.29775 6.63570 10.35490 0.006384 -0.002026 0.004485
3.74098 2.87360 12.23018 -0.006469 0.000124 0.000715
-----------------------------------------------------------------------------------
total drift: -0.031990 -0.036176 0.025323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6456421372 eV
energy without entropy= -1428.6944258992 energy(sigma->0) = -1428.66190339
d Force = 0.1951925E-03[ 0.194E-03, 0.196E-03] d Energy = 0.2057541E-03-0.106E-04
d Force = 0.1178131E+00[ 0.118E+00, 0.118E+00] d Ewald = 0.1178139E+00-0.736E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000206 1 .order -0.000195 -0.000196 -0.000194
(g-gl).g = 0.459E-02 g.g = 0.382E-02 gl.gl = 0.191E-02
g(Force) = 0.382E-02 g(Stress)= 0.000E+00 ortho =-0.294E-03
gamma = 2.40470
trial = 0.06292
opt step = 0.25170 (harmonic = 8.79489) maximal distance =0.00214245
next E = -1428.659126 (d E = -0.01369)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6117241E-04 (-0.3359962E-01)
number of electron 692.0000097 magnetization
augmentation part 29.5073851 magnetization
free energy = -0.142864558505E+04 energy without entropy= -0.142869426480E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.5330616E-03 (-0.6817519E-03)
number of electron 692.0000097 magnetization
augmentation part 29.5078255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
0.9936
free energy = -0.142864611811E+04 energy without entropy= -0.142869483362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.3536852E-04 (-0.1663423E-04)
number of electron 692.0000097 magnetization
augmentation part 29.5076134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
0.9722 2.0791
free energy = -0.142864608275E+04 energy without entropy= -0.142869480747E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1242719E-05 (-0.8676346E-05)
number of electron 692.0000097 magnetization
augmentation part 29.5076134 magnetization
free energy = -0.142864608399E+04 energy without entropy= -0.142869475958E+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 -55.2469 3 -55.2648 4 -57.1736 5 -55.1109
6 -55.3143 7 -55.3311 8 -55.2155 9 -57.2545 10 -57.2735
11 -55.3617 12 -54.4480 13 -54.3269 14 -55.8785 15 -54.3792
16 -54.4975 17 -55.6873 18 -54.2667 19 -54.3679 20 -55.4119
21 -54.4211 22 -54.2607 23 -57.4332 24 -55.5407 25 -55.5360
26 -57.4716 27 -55.4388 28 -55.5450 29 -55.5145 30 -55.3620
31 -57.4120 32 -57.4539 33 -55.3273 34 -54.1351 35 -54.0836
36 -55.4457 37 -53.8943 38 -54.1545 39 -55.5895 40 -54.1560
41 -54.3239 42 -55.2728 43 -54.2865 44 -54.1472 45 -57.3208
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106 -53.8008 107 -53.8629 108 -53.6592 109 -53.9887 110 -54.0595
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116 -70.5768 117 -70.6046 118 -70.6982 119 -71.1987 120 -70.8048
121 -77.2704 122 -75.8421 123 -75.8210 124 -75.9555 125 -76.0102
126 -76.8723 127 -76.1068 128 -76.1928 129 -76.1497 130 -76.1583
131 -77.3059 132 -76.0984 133 -75.9498 134 -75.5380 135 -75.7629
136 -77.1962 137 -75.8604 138 -76.0225 139 -76.0163 140 -75.8857
141 -77.1395 142 -76.7044 143 -76.4551 144 -76.0756 145 -75.9965
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151 -37.7743 152 -37.4793 153 -37.5225 154 -37.7573 155 -37.6590
156 -38.4083 157 -38.2164 158 -37.2921 159 -37.4163 160 -36.9719
161 -37.2947 162 -37.3481 163 -37.4357 164 -37.5871 165 -37.4543
166 -38.3023 167 -38.1379 168 -37.2469 169 -37.7267 170 -37.4189
171 -37.4469 172 -37.6397 173 -37.7291 174 -38.0365 175 -37.8719
176 -38.1748 177 -38.2728 178 -37.2786 179 -37.6844 180 -37.3782
181 -37.2100 182 -37.8902 183 -38.1255 184 -38.1935 185 -37.7528
186 -38.3393 187 -38.3650 188 -37.7143 189 -37.7530 190 -37.6132
191 -37.8254 192 -36.9005 193 -37.0550 194 -37.3362 195 -37.5869
196 -39.8466 197 -36.8157
E-fermi : -0.4024 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -22.6302 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
-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
9.124 -4.356 -0.451 -0.034 -0.309 -0.105 -0.004 -0.069
-4.356 2.232 0.286 0.054 0.237 0.067 0.003 0.045
-0.451 0.286 1.889 -0.198 0.245 0.204 -0.039 0.034
-0.034 0.054 -0.198 1.401 0.210 -0.039 0.119 0.028
-0.309 0.237 0.245 0.210 1.522 0.034 0.028 0.130
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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 -3800.01174 176.90371 -2947.65960 -165.55919 2242.14089 1148.90912
Hartree 6034.14872 9719.02717 6535.09168 -297.20864 1143.72305 227.32443
E(xc) -2772.64113 -2774.22337 -2772.04292 1.02335 5.75130 4.93941
Local -10868.30885-18616.19971-12273.96904 490.16494 -3315.64123 -1295.39681
n-local -1259.70505 -1258.67113 -1257.96859 -8.24929 0.19433 -5.22796
augment 137.10522 139.37895 140.79850 -0.36536 2.30742 0.19863
Kinetic 11613.23737 11701.39494 11660.88336 -17.56500 -79.82034 -76.31350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3610672 -16.5750547 -19.0522344 2.2408116 -1.3445726 4.4333199
in kB -13.2791651 -10.8099879 -12.4255652 1.4614218 -0.8769089 2.8913409
external PRESSURE = -12.1715727 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.106E+02 0.408E+01 0.597E+02 0.263E-12 0.437E-12 -.227E-12 -.106E+02 -.408E+01 -.596E+02 -.567E-01 -.392E-01 -.743E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62305 6.00631 11.88560 0.005378 -0.020525 0.007269
0.31121 6.71422 12.48714 0.007755 0.004447 0.004955
0.39527 7.98591 11.90172 -0.005659 0.010872 -0.008336
12.78640 8.09322 10.86923 -0.007398 -0.017636 0.001388
1.31492 8.93547 12.33217 0.007068 -0.018543 0.011143
2.12475 8.52952 13.38643 0.004350 -0.004277 0.008682
2.05097 7.25085 0.48739 -0.015993 -0.003608 -0.014488
1.14918 6.29105 0.04318 -0.003272 0.008479 -0.005203
2.89351 7.23301 1.70988 0.010938 0.006043 0.006398
3.01394 9.36850 0.75450 -0.009857 -0.003302 -0.009785
3.65545 9.13988 3.12451 0.001147 0.009220 0.018890
4.59538 10.15958 3.25961 0.002022 0.003649 -0.000387
4.68720 10.87700 4.45378 -0.022589 -0.012327 0.016227
3.83245 10.55274 5.50602 -0.005977 -0.023052 -0.030572
2.89543 9.51856 5.37781 0.030082 0.023880 -0.008673
2.80746 8.81315 4.19156 -0.017480 0.001532 0.029430
4.48260 12.35647 7.02346 -0.006602 -0.011408 0.000665
5.87066 12.45671 7.06452 0.006079 0.008551 0.008434
6.44863 0.04691 7.64451 0.000293 -0.009921 -0.003338
5.63479 1.05317 8.16624 0.005654 0.028267 0.006654
4.24286 0.96066 8.08084 -0.007286 -0.000496 -0.000377
3.67201 13.37827 7.50508 -0.006778 -0.007697 0.000131
7.17823 2.08035 9.87178 -0.010453 0.002716 -0.003623
7.30024 3.45397 10.43173 0.003112 0.018740 0.006390
6.35076 4.26806 9.80621 -0.005172 0.022578 0.000952
5.66682 3.46657 8.76993 0.008260 -0.006568 -0.007275
6.15469 5.60476 10.13979 -0.011131 -0.008252 -0.011059
7.02578 6.09212 11.10529 0.017630 0.000963 0.010161
7.99646 5.28645 11.70644 0.002086 -0.011667 0.001139
8.15800 3.93638 11.41407 0.015727 0.011095 0.018065
8.85227 6.14568 12.55284 0.006479 0.012586 0.014891
7.22507 7.48958 11.57215 -0.004875 -0.003034 0.001189
9.27790 8.60435 12.52950 -0.001860 -0.001342 -0.004454
10.26790 8.55458 0.04625 0.001889 0.010345 0.009779
11.25451 9.53071 0.08281 0.014044 0.015351 -0.008967
11.23464 10.57901 12.63633 -0.017911 -0.014695 0.009464
10.21178 10.67269 11.69310 0.006942 0.006820 -0.009183
9.23567 9.68385 11.63253 0.003026 -0.000038 0.003699
12.58192 12.02593 0.42035 0.000945 -0.005077 -0.015387
0.45024 12.15205 0.79914 -0.010401 0.006665 0.001648
0.76718 12.55170 2.10294 -0.004760 0.000231 0.005708
13.20588 12.85788 2.99113 -0.003396 -0.001395 0.000318
11.87253 12.83824 2.55844 0.004056 0.000400 -0.002730
11.55517 12.40846 1.28605 0.004155 -0.001080 -0.007541
12.55021 12.38055 5.28529 0.009922 0.005268 0.007015
12.60339 13.09834 6.56390 -0.000599 0.006495 0.010268
0.18728 0.47960 6.49745 0.010940 0.000194 -0.018448
0.67312 0.52633 5.07367 -0.000310 0.001970 0.007310
0.60638 1.17351 7.62956 -0.005508 -0.007169 -0.001558
13.30630 0.97212 8.77795 -0.003193 -0.004640 0.027588
12.14321 0.20713 8.75613 -0.006301 -0.004233 -0.014201
11.77890 12.95942 7.66875 0.010045 0.014200 0.008881
11.44982 0.31207 10.05236 0.009805 0.010888 -0.004042
0.03948 1.49832 10.19206 -0.004041 -0.002455 -0.012352
11.91202 1.48489 12.20776 -0.001661 -0.002444 0.001140
10.56145 1.49928 12.60403 -0.002728 -0.000700 -0.001047
10.19455 1.94801 0.40120 0.010281 0.003340 0.012431
11.16536 2.41368 1.28990 -0.008459 0.004103 0.006960
12.51164 2.37458 0.91863 -0.010912 -0.003469 0.002996
12.88588 1.90215 13.13440 -0.005343 -0.005334 -0.007990
9.76960 3.41348 3.05085 0.013967 -0.016314 -0.010472
8.81988 4.06106 2.25378 -0.011460 0.009163 0.002234
7.75676 4.74487 2.85134 -0.012692 0.001967 0.002078
7.63116 4.78488 4.23869 -0.001841 0.011593 0.005990
8.57715 4.11962 5.03243 -0.027008 0.014881 -0.005722
9.63410 3.43395 4.44714 -0.005223 0.006261 0.008412
5.39650 5.41175 5.40879 -0.007893 0.013072 0.007912
5.11977 6.55476 6.35579 0.002369 -0.026071 -0.018983
6.22979 7.40800 6.34530 -0.011460 0.019067 0.015420
7.17745 6.91511 5.32344 -0.002316 -0.014540 -0.014102
6.37247 8.49389 7.20624 0.015495 0.003086 -0.006889
5.30064 8.70628 8.06107 -0.001119 0.000535 0.009787
4.14770 7.91966 8.02463 -0.011212 -0.004989 0.002843
4.02518 6.81047 7.18319 0.001490 0.015706 0.003231
3.14447 8.54811 8.93262 0.021415 0.013222 0.006338
5.10106 9.81205 9.02816 -0.011130 -0.004087 -0.004364
3.03968 10.84390 9.99987 0.022762 -0.013821 -0.001659
1.67586 11.00062 9.73090 -0.022179 0.017944 0.004265
1.01125 12.17357 10.08176 -0.014778 0.008194 0.000126
1.71768 13.25354 10.62066 -0.002237 -0.044222 -0.013582
3.04778 13.05240 11.00469 0.009205 0.011549 0.009145
3.70177 11.85299 10.72127 -0.008934 0.006792 0.004008
1.50704 3.63487 10.02208 0.032623 -0.004953 0.031512
0.10092 3.07367 10.19151 0.001450 -0.000646 0.009404
12.57063 3.60962 9.21251 0.011689 -0.002664 -0.002380
12.96276 4.32581 8.13291 0.022312 0.009123 -0.005756
0.90056 4.54306 7.84353 -0.022188 -0.001586 -0.017639
1.86321 4.18468 8.72297 -0.008372 -0.006166 0.002305
11.07999 5.90261 7.93647 0.006302 -0.011475 -0.000484
10.87249 7.03174 7.02407 -0.003074 0.003117 -0.005848
11.51269 6.74730 5.80883 0.006075 -0.011589 0.003884
12.29385 5.49743 5.98879 0.007553 -0.007422 0.003858
11.38775 7.57576 4.69638 -0.007747 0.001295 -0.008091
10.63127 8.72282 4.91451 -0.007284 0.013480 -0.010808
10.11002 9.05326 6.16727 0.002628 -0.009067 0.010195
10.19032 8.21505 7.26727 -0.007811 0.002687 0.024159
9.33196 10.30148 6.04562 0.010143 -0.009647 -0.024744
10.09828 9.70915 3.93757 0.001513 -0.003252 0.003945
8.61947 11.74045 4.16330 0.005845 0.004073 0.029006
7.82662 11.63404 3.01711 -0.010325 0.014910 -0.007897
7.04455 12.71301 2.60184 -0.000818 -0.018525 -0.012809
7.05838 0.36363 3.34571 -0.013851 0.006432 -0.023488
7.89551 0.48212 4.46055 0.011282 -0.002405 0.019739
8.67564 12.95191 4.86555 0.002466 -0.011620 -0.010313
5.60706 1.72783 1.95227 -0.005951 0.002416 -0.014819
4.42593 2.46674 2.07333 0.039581 -0.016830 -0.026419
3.76908 2.87866 0.91637 -0.004670 0.004521 0.020160
4.27003 2.54882 13.12427 0.016747 -0.016079 0.005501
5.44716 1.80617 13.02754 -0.005668 -0.002414 -0.001799
6.13507 1.40114 0.70030 -0.021915 0.018742 0.029042
12.08039 6.89259 10.96617 -0.001182 0.024281 -0.013541
3.39185 8.55354 1.85663 0.002493 -0.010226 -0.018016
6.19162 2.16445 8.85489 -0.000818 -0.012985 -0.006095
8.42008 7.48315 12.33575 -0.006585 -0.012218 -0.013940
13.38436 13.07433 4.38938 0.003454 0.003221 -0.008525
12.27102 1.06560 10.89183 0.015617 0.007091 0.002548
6.70900 5.66395 4.90149 0.003503 -0.029109 -0.008676
3.74394 9.71949 9.46487 0.004117 -0.017771 -0.005140
12.04228 5.06445 7.33647 0.007396 0.000748 -0.011612
9.30618 10.61694 4.68352 0.009739 -0.000317 -0.024445
3.80264 11.18045 6.72568 0.007932 0.022187 0.007567
12.20745 4.88045 12.12970 -0.001427 0.002457 0.004957
12.53703 8.99641 10.08333 0.002299 -0.010054 0.007256
3.08897 6.31119 2.48721 0.002829 -0.003464 -0.000448
3.31871 10.54120 0.60525 0.009377 0.005107 0.002651
12.25961 11.52698 12.63461 0.013053 0.013264 0.029539
7.75288 1.06502 10.22462 0.005469 -0.010848 0.004601
4.82039 3.84061 7.96943 -0.000687 0.008148 0.003001
9.76910 5.78914 13.27597 -0.016727 0.001859 -0.015552
6.52068 8.46082 11.33947 0.010342 -0.001458 0.006062
10.91578 2.79562 2.60105 -0.002799 -0.003026 -0.017507
11.94078 11.34672 5.04664 -0.007346 -0.008299 -0.008941
1.50697 1.25745 4.57122 -0.005532 -0.005672 0.002650
10.34541 13.37789 10.30743 -0.011432 -0.005255 0.005501
2.28839 3.68624 10.97938 -0.029890 0.000168 -0.034208
1.22205 1.00576 10.82940 -0.021209 0.008716 -0.005265
4.69570 4.46466 5.11866 0.007697 0.002873 -0.003062
8.17769 7.47019 4.89009 0.012791 0.009072 -0.002551
2.00693 8.14752 9.14964 -0.009409 -0.010698 -0.002500
5.91210 10.65605 9.36142 -0.004157 -0.003769 0.000905
6.24545 1.44601 3.14811 -0.002017 -0.001968 -0.012301
10.53113 5.69447 9.01737 -0.003554 0.005962 0.001592
13.03581 4.93096 5.20553 -0.013366 0.007656 0.008077
8.77655 10.91857 6.95084 -0.009803 0.007917 0.025020
10.24172 9.73183 2.72990 -0.000702 -0.001751 0.010291
1.35668 9.93986 11.91660 -0.003536 0.003407 -0.007442
1.05553 5.30760 0.50419 0.000587 -0.004595 0.008638
5.23114 10.42078 2.41649 0.006963 0.006346 -0.000564
5.40148 11.69249 4.54524 0.014443 0.012231 0.000624
2.21838 9.30960 6.20599 -0.013787 -0.003630 0.007810
2.06082 8.02674 4.08101 0.004957 0.008314 -0.001263
6.51568 11.65022 6.72368 0.003903 -0.003545 -0.003228
7.53147 0.10493 7.74163 0.003908 -0.006436 0.000164
3.61704 1.74204 8.50586 0.001903 -0.002660 -0.000516
2.59462 13.23379 7.49176 0.000543 0.007696 0.000611
5.40160 6.22421 9.65437 0.010266 -0.003883 0.000917
8.93041 3.32810 11.88621 -0.016534 0.011975 -0.005725
10.28183 7.75029 0.77405 0.000236 0.006376 -0.003179
12.01938 9.49366 0.85679 0.001513 -0.000561 0.004696
10.17480 11.51791 11.00869 0.003276 0.000042 -0.008490
8.44306 9.76426 10.88973 0.004639 0.002857 -0.005250
1.24754 11.88759 0.10539 0.014009 -0.004986 -0.009039
1.80840 12.58089 2.42532 0.003765 -0.000042 -0.001431
11.07473 13.13530 3.23900 0.004251 -0.002449 -0.005366
10.51629 12.34176 0.96617 0.000741 0.002932 -0.003247
1.47141 1.83443 7.59811 0.000206 -0.003233 -0.002257
10.91746 12.29028 7.70211 -0.006599 -0.003947 -0.001231
9.79470 1.12632 11.92724 0.000477 0.002034 -0.001977
9.14605 1.91183 0.69526 -0.006578 -0.000598 -0.003101
13.26966 2.69095 1.63675 0.003999 0.002860 0.002455
0.47360 1.85924 12.88205 0.006343 0.001154 -0.000014
8.94562 4.09882 1.17543 0.000327 0.001105 -0.016144
7.03820 5.28176 2.22967 0.006505 -0.003945 0.004824
8.49058 4.16454 6.12047 0.001592 -0.001156 0.001030
10.38460 2.92766 5.05559 0.008106 -0.004486 0.005222
7.24572 9.14649 7.21380 -0.009489 -0.010742 -0.001112
3.13020 6.19224 7.16828 -0.000686 -0.002071 -0.002914
1.09774 10.19959 9.27674 -0.000175 0.005263 0.001917
13.41236 12.20069 9.92140 0.007719 -0.004567 0.002169
3.57946 0.31684 11.51728 0.002808 -0.010492 -0.000928
4.74197 11.73137 11.01126 -0.006423 0.003539 -0.001816
13.25302 3.37922 11.20410 0.002403 -0.001167 -0.004154
11.51484 3.44803 9.42402 -0.012404 -0.002352 0.009296
1.16754 5.02546 6.90263 -0.000966 -0.006921 0.004621
2.91573 4.39179 8.53386 0.006337 -0.001960 -0.004620
11.81823 7.32752 3.72563 -0.001223 -0.004041 0.001894
9.74156 8.45982 8.23095 0.005657 -0.006761 -0.013915
7.79707 10.69407 2.46633 -0.005296 0.008554 -0.002612
6.39064 12.60198 1.73793 0.004052 0.003682 0.006529
7.88994 1.41967 5.01247 0.000642 0.008694 0.003327
9.30403 13.04012 5.74955 -0.002792 0.005366 0.000270
4.05706 2.72337 3.06677 -0.004865 0.008044 0.020375
2.85691 3.47096 1.00697 0.000812 -0.001304 0.002601
5.84865 1.52300 12.05391 -0.009797 -0.000403 0.008475
7.06654 0.84463 0.60952 0.008961 -0.007715 -0.002494
11.29841 6.63446 10.35511 0.006220 -0.002036 0.004725
3.73967 2.87275 12.23111 -0.007343 0.001421 -0.001729
-----------------------------------------------------------------------------------
total drift: -0.009348 -0.036335 0.048770
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6460839885 eV
energy without entropy= -1428.6947595813 energy(sigma->0) = -1428.66230919
d Force = 0.3745498E-03[ 0.166E-03, 0.583E-03] d Energy = 0.4418513E-03-0.673E-04
d Force = 0.3558488E+00[ 0.358E+00, 0.354E+00] d Ewald = 0.3558485E+00 0.291E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1497385E-04 (-0.5358423E-02)
number of electron 692.0000097 magnetization
augmentation part 29.5071125 magnetization
free energy = -0.142864609772E+04 energy without entropy= -0.142869477942E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.8984599E-04 (-0.1123947E-03)
number of electron 692.0000097 magnetization
augmentation part 29.5073024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9708
0.9708
free energy = -0.142864618757E+04 energy without entropy= -0.142869485304E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.5478592E-05 (-0.2448230E-05)
number of electron 692.0000097 magnetization
augmentation part 29.5073024 magnetization
free energy = -0.142864618209E+04 energy without entropy= -0.142869486280E+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 -55.2472 3 -55.2646 4 -57.1729 5 -55.1104
6 -55.3141 7 -55.3310 8 -55.2161 9 -57.2550 10 -57.2737
11 -55.3623 12 -54.4483 13 -54.3273 14 -55.8785 15 -54.3794
16 -54.4973 17 -55.6869 18 -54.2666 19 -54.3680 20 -55.4113
21 -54.4206 22 -54.2603 23 -57.4331 24 -55.5414 25 -55.5366
26 -57.4717 27 -55.4388 28 -55.5451 29 -55.5147 30 -55.3623
31 -57.4125 32 -57.4540 33 -55.3261 34 -54.1344 35 -54.0829
36 -55.4448 37 -53.8942 38 -54.1540 39 -55.5886 40 -54.1558
41 -54.3238 42 -55.2723 43 -54.2860 44 -54.1464 45 -57.3210
46 -55.3484 47 -55.4287 48 -57.3134 49 -55.2972 50 -55.4985
51 -55.2714 52 -55.2178 53 -56.9570 54 -57.5102 55 -55.3847
56 -54.2162 57 -54.3053 58 -55.7134 59 -54.1889 60 -54.2857
61 -55.9904 62 -54.3999 63 -54.5731 64 -55.4157 65 -54.6754
66 -54.5172 67 -57.2308 68 -55.4041 69 -55.3995 70 -57.2888
71 -55.2399 72 -55.3421 73 -55.3951 74 -55.3248 75 -57.3326
76 -57.1760 77 -55.3200 78 -54.1848 79 -54.2375 80 -55.7602
81 -54.1470 82 -54.1975 83 -56.4665 84 -55.0552 85 -55.0452
86 -56.0611 87 -55.1966 88 -54.6356 89 -57.8854 90 -55.6147
91 -55.6198 92 -57.7314 93 -55.4260 94 -55.4544 95 -55.4362
96 -55.4151 97 -57.3599 98 -57.3061 99 -55.4548 100 -54.5554
101 -54.4412 102 -55.8780 103 -54.3274 104 -54.5332 105 -55.4730
106 -53.8011 107 -53.8627 108 -53.6590 109 -53.9884 110 -54.0594
111 -70.2732 112 -70.6337 113 -70.9133 114 -70.8787 115 -70.7005
116 -70.5761 117 -70.6043 118 -70.6985 119 -71.1986 120 -70.8052
121 -77.2695 122 -75.8425 123 -75.8202 124 -75.9565 125 -76.0101
126 -76.8745 127 -76.1067 128 -76.1933 129 -76.1517 130 -76.1586
131 -77.3041 132 -76.0990 133 -75.9496 134 -75.5393 135 -75.7628
136 -77.1959 137 -75.8617 138 -76.0219 139 -76.0176 140 -75.8844
141 -77.1413 142 -76.7047 143 -76.4562 144 -76.0739 145 -75.9972
146 -37.9694 147 -38.1260 148 -37.6353 149 -37.6434 150 -37.7659
151 -37.7745 152 -37.4793 153 -37.5232 154 -37.7570 155 -37.6583
156 -38.4084 157 -38.2165 158 -37.2916 159 -37.4158 160 -36.9728
161 -37.2946 162 -37.3484 163 -37.4360 164 -37.5865 165 -37.4534
166 -38.3017 167 -38.1390 168 -37.2476 169 -37.7268 170 -37.4182
171 -37.4465 172 -37.6398 173 -37.7291 174 -38.0358 175 -37.8713
176 -38.1743 177 -38.2737 178 -37.2792 179 -37.6842 180 -37.3772
181 -37.2087 182 -37.8903 183 -38.1255 184 -38.1935 185 -37.7536
186 -38.3391 187 -38.3649 188 -37.7140 189 -37.7520 190 -37.6144
191 -37.8247 192 -36.9016 193 -37.0552 194 -37.3357 195 -37.5870
196 -39.8458 197 -36.8155
E-fermi : -0.4023 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9949 2.00000
2 -22.6686 2.00000
3 -22.6643 2.00000
4 -22.6297 2.00000
5 -22.6104 2.00000
6 -22.5766 2.00000
7 -22.5567 2.00000
8 -22.5402 2.00000
9 -22.4717 2.00000
10 -22.4486 2.00000
11 -22.4090 2.00000
12 -22.3996 2.00000
13 -22.3505 2.00000
14 -22.2927 2.00000
15 -22.2249 2.00000
16 -22.1064 2.00000
17 -22.0882 2.00000
18 -21.9851 2.00000
19 -21.9357 2.00000
20 -21.9041 2.00000
21 -21.8823 2.00000
22 -21.8651 2.00000
23 -21.8013 2.00000
24 -21.7409 2.00000
25 -21.4931 2.00000
26 -20.2789 2.00000
27 -19.9564 2.00000
28 -19.8895 2.00000
29 -19.8782 2.00000
30 -19.7770 2.00000
31 -19.7452 2.00000
32 -19.7355 2.00000
33 -19.6916 2.00000
34 -19.6475 2.00000
35 -19.3837 2.00000
36 -18.1689 2.00000
37 -18.1057 2.00000
38 -17.9792 2.00000
39 -17.9317 2.00000
40 -17.7593 2.00000
41 -17.2860 2.00000
42 -17.1344 2.00000
43 -17.1190 2.00000
44 -16.9794 2.00000
45 -16.9077 2.00000
46 -16.8498 2.00000
47 -16.7651 2.00000
48 -16.6904 2.00000
49 -16.5943 2.00000
50 -16.4024 2.00000
51 -16.0250 2.00000
52 -15.9577 2.00000
53 -15.8607 2.00000
54 -15.7565 2.00000
55 -15.6279 2.00000
56 -15.3682 2.00000
57 -15.2790 2.00000
58 -15.2557 2.00000
59 -15.0693 2.00000
60 -15.0158 2.00000
61 -14.9968 2.00000
62 -14.7859 2.00000
63 -14.7551 2.00000
64 -14.7251 2.00000
65 -14.4245 2.00000
66 -14.3396 2.00000
67 -14.2906 2.00000
68 -14.2248 2.00000
69 -14.1980 2.00000
70 -14.1784 2.00000
71 -14.0910 2.00000
72 -14.0316 2.00000
73 -13.9934 2.00000
74 -13.9705 2.00000
75 -13.9283 2.00000
76 -13.8697 2.00000
77 -13.7145 2.00000
78 -13.6467 2.00000
79 -13.4939 2.00000
80 -13.3871 2.00000
81 -13.0457 2.00000
82 -12.9240 2.00000
83 -12.8893 2.00000
84 -12.7928 2.00000
85 -12.6636 2.00000
86 -12.5721 2.00000
87 -12.5495 2.00000
88 -12.5084 2.00000
89 -12.4499 2.00000
90 -12.2904 2.00000
91 -12.1754 2.00000
92 -12.0051 2.00000
93 -11.9727 2.00000
94 -11.7493 2.00000
95 -11.6995 2.00000
96 -11.6232 2.00000
97 -11.4673 2.00000
98 -11.4529 2.00000
99 -11.3234 2.00000
100 -11.2126 2.00000
101 -11.1699 2.00000
102 -11.0715 2.00000
103 -11.0455 2.00000
104 -10.9944 2.00000
105 -10.9811 2.00000
106 -10.8995 2.00000
107 -10.8336 2.00000
108 -10.6932 2.00000
109 -10.6561 2.00000
110 -10.5723 2.00000
111 -10.5505 2.00000
112 -10.5343 2.00000
113 -10.4232 2.00000
114 -10.3811 2.00000
115 -10.3415 2.00000
116 -10.2702 2.00000
117 -10.2666 2.00000
118 -10.2063 2.00000
119 -10.1861 2.00000
120 -10.1111 2.00000
121 -10.0561 2.00000
122 -10.0066 2.00000
123 -9.9198 2.00000
124 -9.8017 2.00000
125 -9.7127 2.00000
126 -9.5756 2.00000
127 -9.4743 2.00000
128 -9.4181 2.00000
129 -9.3285 2.00000
130 -9.2190 2.00000
131 -9.1740 2.00000
132 -9.1161 2.00000
133 -9.0989 2.00000
134 -9.0433 2.00000
135 -8.9534 2.00000
136 -8.8615 2.00000
137 -8.8176 2.00000
138 -8.7988 2.00000
139 -8.7884 2.00000
140 -8.7099 2.00000
141 -8.7008 2.00000
142 -8.4667 2.00000
143 -8.3996 2.00000
144 -8.3536 2.00000
145 -8.2850 2.00000
146 -8.1437 2.00000
147 -8.1090 2.00000
148 -8.0820 2.00000
149 -8.0125 2.00000
150 -7.9024 2.00000
151 -7.8665 2.00000
152 -7.8482 2.00000
153 -7.7998 2.00000
154 -7.7819 2.00000
155 -7.7119 2.00000
156 -7.6743 2.00000
157 -7.6278 2.00000
158 -7.5760 2.00000
159 -7.5315 2.00000
160 -7.4256 2.00000
161 -7.3935 2.00000
162 -7.3452 2.00000
163 -7.2986 2.00000
164 -7.2160 2.00000
165 -7.1951 2.00000
166 -7.1586 2.00000
167 -7.1439 2.00000
168 -7.1213 2.00000
169 -7.1171 2.00000
170 -7.1011 2.00000
171 -7.0556 2.00000
172 -7.0320 2.00000
173 -7.0207 2.00000
174 -7.0053 2.00000
175 -6.9653 2.00000
176 -6.9360 2.00000
177 -6.9147 2.00000
178 -6.8918 2.00000
179 -6.8562 2.00000
180 -6.8239 2.00000
181 -6.8157 2.00000
182 -6.7990 2.00000
183 -6.7498 2.00000
184 -6.7423 2.00000
185 -6.6907 2.00000
186 -6.6847 2.00000
187 -6.6633 2.00000
188 -6.6349 2.00000
189 -6.5890 2.00000
190 -6.5704 2.00000
191 -6.5222 2.00000
192 -6.4809 2.00000
193 -6.4616 2.00000
194 -6.4402 2.00000
195 -6.3994 2.00000
196 -6.3847 2.00000
197 -6.3797 2.00000
198 -6.3593 2.00000
199 -6.3380 2.00000
200 -6.2971 2.00000
201 -6.2716 2.00000
202 -6.2258 2.00000
203 -6.1958 2.00000
204 -6.1809 2.00000
205 -6.1465 2.00000
206 -6.1284 2.00000
207 -6.1074 2.00000
208 -6.1015 2.00000
209 -6.0523 2.00000
210 -6.0250 2.00000
211 -6.0046 2.00000
212 -5.9953 2.00000
213 -5.9542 2.00000
214 -5.9445 2.00000
215 -5.9206 2.00000
216 -5.9081 2.00000
217 -5.8920 2.00000
218 -5.8689 2.00000
219 -5.8533 2.00000
220 -5.8312 2.00000
221 -5.7978 2.00000
222 -5.7709 2.00000
223 -5.7541 2.00000
224 -5.7139 2.00000
225 -5.6894 2.00000
226 -5.6810 2.00000
227 -5.6392 2.00000
228 -5.6190 2.00000
229 -5.5790 2.00000
230 -5.5507 2.00000
231 -5.5328 2.00000
232 -5.5166 2.00000
233 -5.5154 2.00000
234 -5.4619 2.00000
235 -5.4485 2.00000
236 -5.4014 2.00000
237 -5.3792 2.00000
238 -5.3579 2.00000
239 -5.3265 2.00000
240 -5.3095 2.00000
241 -5.2868 2.00000
242 -5.2587 2.00000
243 -5.2405 2.00000
244 -5.2021 2.00000
245 -5.1912 2.00000
246 -5.1768 2.00000
247 -5.1208 2.00000
248 -5.1054 2.00000
249 -5.0930 2.00000
250 -5.0828 2.00000
251 -5.0572 2.00000
252 -5.0114 2.00000
253 -4.9786 2.00000
254 -4.9622 2.00000
255 -4.9433 2.00000
256 -4.9205 2.00000
257 -4.8542 2.00000
258 -4.8421 2.00000
259 -4.8170 2.00000
260 -4.7845 2.00000
261 -4.7702 2.00000
262 -4.7404 2.00000
263 -4.6961 2.00000
264 -4.6437 2.00000
265 -4.6306 2.00000
266 -4.5627 2.00000
267 -4.4908 2.00000
268 -4.3992 2.00000
269 -4.3424 2.00000
270 -4.3170 2.00000
271 -4.2992 2.00000
272 -4.1499 2.00000
273 -4.1435 2.00000
274 -4.1129 2.00000
275 -4.0796 2.00000
276 -3.9924 2.00000
277 -3.9914 2.00000
278 -3.8655 2.00000
279 -3.8133 2.00000
280 -3.7099 2.00000
281 -3.6054 2.00000
282 -3.5637 2.00000
283 -3.4547 2.00000
284 -3.4467 2.00000
285 -3.4211 2.00000
286 -3.4095 2.00000
287 -3.2690 2.00000
288 -3.1391 2.00000
289 -3.0606 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 -18.574
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.452 -0.035 -0.309 -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 -3800.88388 176.60746 -2946.63325 -165.27015 2241.79056 1149.39645
Hartree 6033.74187 9718.92565 6535.44757 -297.01025 1143.52335 227.65274
E(xc) -2772.63475 -2774.21627 -2772.03117 1.02377 5.75053 4.94055
Local -10867.09285-18615.82762-12275.26863 489.67548 -3315.11101 -1296.18910
n-local -1259.68421 -1258.65492 -1257.96142 -8.24907 0.19275 -5.22455
augment 137.10947 139.38107 140.79995 -0.36549 2.30780 0.19746
Kinetic 11613.23217 11701.36494 11660.76339 -17.57816 -79.79256 -76.34616
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3977932 -16.6053046 -19.0691865 2.2261415 -1.3385842 4.4273929
in kB -13.3031173 -10.8297163 -12.4366211 1.4518542 -0.8730034 2.8874755
external PRESSURE = -12.1898182 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.133E+02 0.260E+02 0.250E+02 0.154E+02 -.276E+02 -.301E+02 -.212E+01 0.154E+01 0.510E+01 0.393E-03 0.649E-03 -.815E-04
-.393E+02 0.366E+02 0.212E+02 0.442E+02 -.395E+02 -.218E+02 -.492E+01 0.296E+01 0.545E+00 0.250E-03 0.760E-04 -.341E-04
0.551E+02 0.340E+01 0.311E+02 -.607E+02 -.528E+01 -.354E+02 0.556E+01 0.188E+01 0.431E+01 -.126E-03 0.814E-03 0.151E-03
0.106E+02 -.186E+02 0.166E+02 -.135E+02 0.205E+02 -.214E+02 0.297E+01 -.182E+01 0.483E+01 0.406E-03 0.590E-03 -.504E-03
-----------------------------------------------------------------------------------------------
0.106E+02 0.402E+01 0.596E+02 0.647E-12 0.142E-13 0.101E-11 -.107E+02 -.407E+01 -.596E+02 0.218E-01 0.119E-01 0.306E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62313 6.00609 11.88588 0.008970 -0.017766 0.007840
0.31133 6.71402 12.48750 0.006395 0.006271 0.004365
0.39545 7.98564 11.90192 -0.007367 0.010493 -0.009020
12.78655 8.09298 10.86934 -0.005494 -0.025124 0.004623
1.31505 8.93529 12.33225 0.007086 -0.018822 0.010835
2.12483 8.52950 13.38656 0.005384 -0.005663 0.009439
2.05106 7.25089 0.48767 -0.017238 -0.004049 -0.012727
1.14928 6.29104 0.04367 -0.006339 0.008571 -0.007359
2.89350 7.23315 1.71021 0.010840 0.006652 0.005856
3.01400 9.36851 0.75456 -0.010848 -0.001617 -0.011885
3.65541 9.14020 3.12452 0.000029 0.009534 0.019833
4.59536 10.15983 3.25975 0.002231 0.004236 -0.000929
4.68722 10.87716 4.45396 -0.022614 -0.011240 0.016382
3.83237 10.55293 5.50613 -0.006022 -0.022350 -0.029138
2.89523 9.51886 5.37778 0.029675 0.026437 -0.007206
2.80734 8.81354 4.19145 -0.020140 0.004009 0.032856
4.48272 12.35668 7.02369 -0.004047 -0.015454 -0.000263
5.87087 12.45673 7.06466 0.004794 0.011713 0.010691
6.44887 0.04700 7.64461 0.001052 -0.010761 -0.001250
5.63512 1.05330 8.16652 0.004010 0.027913 0.003401
4.24321 0.96094 8.08088 -0.010874 -0.000945 0.000970
3.67216 13.37856 7.50518 -0.005120 -0.010106 -0.000291
7.17820 2.08051 9.87219 -0.010893 -0.003806 -0.004098
7.30023 3.45403 10.43195 0.002969 0.021752 0.007709
6.35096 4.26820 9.80617 -0.004213 0.025009 0.002500
5.66703 3.46686 8.76991 0.008826 -0.011241 -0.011458
6.15502 5.60494 10.13964 -0.011164 -0.008179 -0.012466
7.02596 6.09237 11.10523 0.018930 0.001002 0.008967
7.99647 5.28664 11.70657 0.003818 -0.013740 0.001705
8.15788 3.93650 11.41431 0.015766 0.011976 0.020840
8.85248 6.14573 12.55297 -0.000540 0.019160 0.011751
7.22533 7.48987 11.57193 -0.002334 -0.006754 0.003808
9.27799 8.60457 12.52936 0.001481 -0.002249 -0.005363
10.26795 8.55481 0.04618 0.001803 0.014019 0.011629
11.25450 9.53103 0.08288 0.016327 0.016679 -0.009990
11.23500 10.57914 12.63609 -0.018892 -0.013633 0.008455
10.21224 10.67276 11.69270 0.008631 0.002852 -0.012877
9.23618 9.68384 11.63202 0.003940 -0.001079 0.002891
12.58217 12.02602 0.42020 0.001203 -0.004492 -0.017161
0.45044 12.15195 0.79914 -0.008888 0.008162 0.002862
0.76727 12.55166 2.10301 -0.004539 -0.001617 0.005131
13.20590 12.85776 2.99115 -0.003678 -0.000844 -0.000943
11.87257 12.83829 2.55833 0.003576 -0.000581 -0.003683
11.55534 12.40852 1.28585 0.003561 0.000347 -0.008602
12.55001 12.38055 5.28519 0.009786 0.000383 0.007205
12.60325 13.09827 6.56379 -0.000985 0.008433 0.011515
0.18723 0.47948 6.49745 0.010745 -0.000330 -0.021029
0.67313 0.52621 5.07366 -0.000709 0.001966 0.008219
0.60629 1.17343 7.62951 -0.002356 -0.006993 -0.001807
13.30626 0.97208 8.77788 -0.005198 -0.004998 0.030582
12.14308 0.20719 8.75603 -0.008000 -0.005160 -0.016466
11.77872 12.95947 7.66859 0.011362 0.016845 0.010100
11.44951 0.31217 10.05213 0.008716 0.012650 -0.002586
0.03941 1.49826 10.19204 -0.004116 -0.000910 -0.012876
11.91179 1.48503 12.20757 -0.002928 -0.003796 0.000977
10.56121 1.49934 12.60383 -0.004672 0.002093 -0.000457
10.19428 1.94809 0.40101 0.009557 0.005182 0.012981
11.16512 2.41373 1.28974 -0.007106 0.004630 0.008142
12.51145 2.37456 0.91853 -0.012087 -0.003911 0.002338
12.88564 1.90211 13.13430 -0.005910 -0.003987 -0.007981
9.76943 3.41354 3.05074 0.014317 -0.017376 -0.011792
8.81970 4.06106 2.25362 -0.014025 0.011199 0.002282
7.75658 4.74495 2.85122 -0.014990 0.002118 0.001001
7.63083 4.78489 4.23862 0.001720 0.012043 0.005213
8.57704 4.11973 5.03230 -0.029325 0.014354 -0.005333
9.63395 3.43398 4.44698 -0.006445 0.007661 0.009881
5.39624 5.41171 5.40870 -0.006539 0.015890 0.006748
5.11954 6.55474 6.35566 0.001684 -0.026509 -0.020379
6.22959 7.40801 6.34526 -0.012945 0.018372 0.014638
7.17735 6.91519 5.32350 -0.001696 -0.015868 -0.015833
6.37219 8.49383 7.20619 0.015996 0.003191 -0.008431
5.30033 8.70622 8.06093 0.000466 0.001101 0.009551
4.14748 7.91955 8.02452 -0.013889 -0.005507 0.001042
4.02497 6.81038 7.18299 0.000136 0.018230 0.005006
3.14425 8.54794 8.93247 0.012230 0.011867 0.009574
5.10081 9.81198 9.02802 -0.010558 -0.003730 -0.005280
3.03951 10.84371 9.99975 0.020523 -0.012400 -0.001435
1.67566 11.00039 9.73078 -0.024513 0.020876 0.005949
1.01102 12.17341 10.08171 -0.016221 0.008298 -0.000108
1.71743 13.25347 10.62064 -0.000877 -0.047417 -0.013838
3.04753 13.05230 11.00457 0.010892 0.010078 0.010372
3.70155 11.85287 10.72116 -0.008227 0.005559 0.003853
1.50734 3.63461 10.02179 0.029343 -0.007403 0.026296
0.10108 3.07368 10.19146 0.004012 -0.002800 0.009123
12.57075 3.60963 9.21265 0.012513 -0.001367 -0.003924
12.96275 4.32562 8.13287 0.023638 0.010859 -0.007131
0.90055 4.54285 7.84328 -0.021665 -0.004654 -0.017884
1.86333 4.18434 8.72256 -0.010421 -0.007846 0.001247
11.07999 5.90251 7.93650 0.007712 -0.015644 0.001750
10.87250 7.03154 7.02416 -0.003444 0.004452 -0.007428
11.51268 6.74708 5.80891 0.004853 -0.009626 0.001715
12.29375 5.49723 5.98873 0.004186 -0.007703 0.008978
11.38768 7.57558 4.69647 -0.008357 0.002087 -0.009473
10.63121 8.72269 4.91455 -0.006101 0.011118 -0.009229
10.11003 9.05311 6.16734 0.003154 -0.011390 0.010888
10.19036 8.21482 7.26735 -0.008912 0.005541 0.023871
9.33203 10.30126 6.04570 0.003814 -0.002091 -0.016057
10.09826 9.70903 3.93763 -0.000002 -0.002487 0.005914
8.61956 11.74032 4.16344 0.003162 0.006880 0.032075
7.82666 11.63396 3.01726 -0.009074 0.015471 -0.007019
7.04479 12.71313 2.60198 -0.001144 -0.018801 -0.012425
7.05870 0.36371 3.34591 -0.015354 0.007776 -0.026257
7.89581 0.48218 4.46068 0.012132 -0.004150 0.020929
8.67569 12.95183 4.86574 0.006778 -0.013914 -0.008211
5.60732 1.72794 1.95238 -0.008212 0.003447 -0.016888
4.42615 2.46692 2.07360 0.045873 -0.018263 -0.027908
3.76912 2.87874 0.91672 -0.004172 0.003850 0.019543
4.26971 2.54864 13.12453 0.018538 -0.018178 0.007063
5.44686 1.80594 13.02758 -0.009629 -0.002580 -0.001520
6.13501 1.40098 0.70022 -0.022965 0.020176 0.034650
12.08057 6.89218 10.96633 0.000874 0.026168 -0.013283
3.39181 8.55373 1.85677 0.003626 -0.010147 -0.017303
6.19185 2.16467 8.85509 -0.000538 -0.013956 -0.006311
8.42018 7.48332 12.33581 -0.005325 -0.011424 -0.015076
13.38428 13.07423 4.38937 0.003046 0.002583 -0.009133
12.27079 1.06572 10.89166 0.014002 0.007339 0.002878
6.70877 5.66408 4.90148 0.003593 -0.033125 -0.011350
3.74373 9.71936 9.46466 0.000627 -0.018587 -0.004347
12.04216 5.06424 7.33649 0.008556 -0.000149 -0.012694
9.30611 10.61680 4.68379 0.011741 -0.002222 -0.030364
3.80280 11.18046 6.72595 0.009145 0.024355 0.008533
12.20770 4.88023 12.12998 -0.000864 -0.000488 0.007472
12.53723 8.99599 10.08333 0.002621 -0.008503 0.003680
3.08893 6.31142 2.48762 0.002133 -0.001628 0.002073
3.31872 10.54121 0.60508 0.010388 0.004973 0.002719
12.25991 11.52722 12.63431 0.013548 0.013244 0.031872
7.75257 1.06497 10.22515 0.001684 -0.006787 0.007678
4.82076 3.84071 7.96908 0.003954 0.009663 0.003609
9.76925 5.78942 13.27614 -0.014021 0.000970 -0.013507
6.52105 8.46112 11.33922 0.011583 0.001738 0.002981
10.91563 2.79569 2.60098 -0.003303 -0.003236 -0.019794
11.94069 11.34655 5.04663 -0.006071 -0.004847 -0.008395
1.50697 1.25731 4.57115 -0.005359 -0.007061 0.002635
10.34504 13.37806 10.30722 -0.010371 -0.002157 0.002948
2.28888 3.68572 10.97884 -0.024170 -0.003321 -0.033298
1.22189 1.00565 10.82957 -0.024654 0.007223 -0.005968
4.69547 4.46463 5.11844 0.007718 0.004856 -0.004122
8.17773 7.47012 4.89018 0.011016 0.007877 -0.000297
2.00657 8.14732 9.14962 -0.000690 -0.008643 -0.005144
5.91180 10.65605 9.36127 -0.005332 -0.003163 -0.000218
6.24594 1.44632 3.14822 0.000703 -0.001675 -0.012997
10.53127 5.69429 9.01745 -0.003629 0.006078 0.002475
13.03558 4.93068 5.20552 -0.012140 0.004277 0.004756
8.77659 10.91850 6.95102 -0.005495 0.002589 0.020897
10.24162 9.73179 2.72996 -0.001246 -0.002006 0.011243
1.35677 9.93962 11.91652 -0.003281 0.003479 -0.007265
1.05553 5.30767 0.50476 0.000948 -0.005245 0.009829
5.23124 10.42094 2.41672 0.007526 0.006971 -0.001132
5.40158 11.69259 4.54552 0.014153 0.011700 0.000619
2.21815 9.30998 6.20603 -0.013041 -0.003610 0.005888
2.06064 8.02726 4.08099 0.003691 0.006955 -0.002339
6.51589 11.65020 6.72385 0.003378 -0.003087 -0.002849
7.53168 0.10511 7.74180 0.004858 -0.007168 0.000023
3.61732 1.74236 8.50580 0.003007 -0.002761 -0.000369
2.59475 13.23387 7.49184 0.002110 0.009404 0.001125
5.40194 6.22425 9.65404 0.010703 -0.002963 0.000851
8.93015 3.32828 11.88677 -0.016762 0.011496 -0.006030
10.28175 7.75073 0.77420 0.000006 0.006242 -0.003126
12.01936 9.49417 0.85692 0.000530 -0.001104 0.004802
10.17539 11.51775 11.00802 0.003927 0.000161 -0.008496
8.44370 9.76410 10.88905 0.005353 0.003075 -0.005512
1.24783 11.88758 0.10547 0.014201 -0.005266 -0.008939
1.80844 12.58079 2.42554 0.004128 -0.000132 -0.001509
11.07468 13.13533 3.23886 0.005175 -0.002579 -0.006099
10.51645 12.34194 0.96583 0.001929 0.003152 -0.002916
1.47149 1.83421 7.59805 -0.001142 -0.003922 -0.002070
10.91727 12.29046 7.70198 -0.008687 -0.005335 -0.001266
9.79440 1.12656 11.92704 0.000351 0.001547 -0.002540
9.14578 1.91197 0.69523 -0.005448 -0.000780 -0.004327
13.26954 2.69086 1.63664 0.003514 0.002850 0.002672
0.47329 1.85917 12.88187 0.007969 0.001040 0.000228
8.94538 4.09888 1.17523 0.000531 0.000732 -0.014503
7.03792 5.28189 2.22959 0.008257 -0.005143 0.005560
8.49045 4.16462 6.12036 0.001891 -0.001094 0.000822
10.38448 2.92771 5.05542 0.008065 -0.004438 0.005288
7.24549 9.14633 7.21367 -0.008987 -0.009567 -0.000386
3.12990 6.19232 7.16817 -0.000662 -0.002953 -0.003462
1.09743 10.19936 9.27672 0.000520 0.005489 0.002039
13.41205 12.20068 9.92142 0.010232 -0.005667 0.002509
3.57925 0.31669 11.51727 0.002412 -0.010803 -0.001287
4.74181 11.73112 11.01112 -0.008036 0.004463 -0.001840
13.25345 3.37928 11.20405 0.001822 -0.001004 -0.002463
11.51502 3.44823 9.42424 -0.014356 -0.002939 0.010349
1.16747 5.02514 6.90227 -0.001273 -0.007499 0.005564
2.91580 4.39131 8.53331 0.007893 -0.001958 -0.005285
11.81809 7.32749 3.72564 -0.001137 -0.004787 0.002816
9.74163 8.45964 8.23105 0.005907 -0.007062 -0.014219
7.79713 10.69395 2.46649 -0.005719 0.009626 -0.002316
6.39089 12.60217 1.73803 0.004543 0.004057 0.007149
7.89037 1.41964 5.01258 0.000737 0.011003 0.004667
9.30424 13.03991 5.74978 -0.005434 0.005428 -0.002523
4.05764 2.72380 3.06704 -0.005417 0.008489 0.022231
2.85707 3.47115 1.00747 0.000162 -0.000925 0.002734
5.84814 1.52273 12.05387 -0.010219 -0.000862 0.008973
7.06646 0.84451 0.60929 0.009236 -0.008249 -0.002335
11.29867 6.63397 10.35520 0.006187 -0.002343 0.005079
3.73914 2.87242 12.23148 -0.007720 0.001515 -0.002122
-----------------------------------------------------------------------------------
total drift: -0.023544 -0.034710 0.021154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6461820870 eV
energy without entropy= -1428.6948627974 energy(sigma->0) = -1428.66240899
d Force = 0.7308343E-04[ 0.805E-04, 0.656E-04] d Energy = 0.9809853E-04-0.250E-04
d Force = 0.1420486E+00[ 0.142E+00, 0.142E+00] d Ewald = 0.1420485E+00 0.114E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2468700E-03 (-0.2107421E-01)
number of electron 692.0000097 magnetization
augmentation part 29.5062021 magnetization
free energy = -0.142864594070E+04 energy without entropy= -0.142869451760E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.3304312E-03 (-0.4253028E-03)
number of electron 692.0000097 magnetization
augmentation part 29.5065679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0054
1.0054
free energy = -0.142864627113E+04 energy without entropy= -0.142869488180E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2148215E-04 (-0.1061677E-04)
number of electron 692.0000097 magnetization
augmentation part 29.5064021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5308
0.9728 2.0887
free energy = -0.142864624964E+04 energy without entropy= -0.142869485977E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) :-0.1297478E-05 (-0.5419217E-05)
number of electron 692.0000097 magnetization
augmentation part 29.5064021 magnetization
free energy = -0.142864625094E+04 energy without entropy= -0.142869482088E+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 -55.2466 3 -55.2645 4 -57.1741 5 -55.1103
6 -55.3138 7 -55.3308 8 -55.2155 9 -57.2553 10 -57.2732
11 -55.3625 12 -54.4485 13 -54.3274 14 -55.8786 15 -54.3798
16 -54.4976 17 -55.6874 18 -54.2674 19 -54.3682 20 -55.4120
21 -54.4214 22 -54.2617 23 -57.4326 24 -55.5418 25 -55.5372
26 -57.4724 27 -55.4394 28 -55.5458 29 -55.5156 30 -55.3626
31 -57.4133 32 -57.4535 33 -55.3263 34 -54.1349 35 -54.0836
36 -55.4454 37 -53.8941 38 -54.1542 39 -55.5891 40 -54.1561
41 -54.3240 42 -55.2730 43 -54.2868 44 -54.1475 45 -57.3210
46 -55.3485 47 -55.4291 48 -57.3142 49 -55.2976 50 -55.4990
51 -55.2718 52 -55.2175 53 -56.9573 54 -57.5108 55 -55.3844
56 -54.2157 57 -54.3052 58 -55.7132 59 -54.1892 60 -54.2857
61 -55.9901 62 -54.4000 63 -54.5732 64 -55.4156 65 -54.6757
66 -54.5174 67 -57.2307 68 -55.4039 69 -55.3996 70 -57.2895
71 -55.2399 72 -55.3421 73 -55.3952 74 -55.3242 75 -57.3326
76 -57.1763 77 -55.3203 78 -54.1848 79 -54.2378 80 -55.7603
81 -54.1475 82 -54.1982 83 -56.4667 84 -55.0550 85 -55.0448
86 -56.0605 87 -55.1965 88 -54.6350 89 -57.8846 90 -55.6151
91 -55.6203 92 -57.7311 93 -55.4267 94 -55.4548 95 -55.4367
96 -55.4155 97 -57.3591 98 -57.3076 99 -55.4547 100 -54.5558
101 -54.4416 102 -55.8773 103 -54.3265 104 -54.5329 105 -55.4725
106 -53.8003 107 -53.8623 108 -53.6585 109 -53.9883 110 -54.0594
111 -70.2730 112 -70.6341 113 -70.9133 114 -70.8777 115 -70.7011
116 -70.5761 117 -70.6044 118 -70.6992 119 -71.1970 120 -70.8057
121 -77.2688 122 -75.8416 123 -75.8230 124 -75.9567 125 -76.0095
126 -76.8722 127 -76.1056 128 -76.1937 129 -76.1532 130 -76.1588
131 -77.3047 132 -76.0979 133 -75.9506 134 -75.5387 135 -75.7642
136 -77.1972 137 -75.8615 138 -76.0228 139 -76.0149 140 -75.8853
141 -77.1382 142 -76.7038 143 -76.4568 144 -76.0712 145 -75.9992
146 -37.9696 147 -38.1262 148 -37.6360 149 -37.6429 150 -37.7651
151 -37.7761 152 -37.4791 153 -37.5224 154 -37.7563 155 -37.6587
156 -38.4091 157 -38.2168 158 -37.2922 159 -37.4152 160 -36.9725
161 -37.2944 162 -37.3480 163 -37.4359 164 -37.5864 165 -37.4530
166 -38.3014 167 -38.1398 168 -37.2468 169 -37.7256 170 -37.4185
171 -37.4474 172 -37.6393 173 -37.7271 174 -38.0352 175 -37.8716
176 -38.1753 177 -38.2738 178 -37.2780 179 -37.6819 180 -37.3770
181 -37.2078 182 -37.8915 183 -38.1262 184 -38.1928 185 -37.7541
186 -38.3392 187 -38.3648 188 -37.7139 189 -37.7517 190 -37.6155
191 -37.8216 192 -36.9015 193 -37.0552 194 -37.3353 195 -37.5865
196 -39.8453 197 -36.8155
E-fermi : -0.4018 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
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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 -3802.62826 176.01369 -2944.58090 -164.69175 2241.09112 1150.36898
Hartree 6032.87649 9718.80975 6536.24974 -296.62483 1143.23958 228.21764
E(xc) -2772.62213 -2774.20205 -2772.00834 1.02474 5.74891 4.94247
Local -10864.63605-18615.21188-12277.95971 488.72784 -3314.20056 -1297.66903
n-local -1259.63500 -1258.62263 -1257.94680 -8.24130 0.19317 -5.23061
augment 137.10874 139.37778 140.79389 -0.36658 2.30901 0.19555
Kinetic 11613.19567 11701.32506 11660.54456 -17.62377 -79.73699 -76.40796
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5261698 -16.6958952 -19.0931887 2.2043522 -1.3557488 4.4170503
in kB -13.3868424 -10.8887981 -12.4522749 1.4376436 -0.8841979 2.8807302
external PRESSURE = -12.2426385 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
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length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.398E+02 -.230E+02 0.319E+01 -.439E+02 0.263E+02 -.581E+01 0.410E+01 -.335E+01 0.262E+01 0.108E-03 -.127E-03 -.282E-03
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0.649E+02 0.180E+02 0.124E+02 -.690E+02 -.202E+02 -.162E+02 0.417E+01 0.217E+01 0.375E+01 -.392E-03 0.209E-03 -.298E-03
0.651E+02 0.122E+02 -.884E+01 -.706E+02 -.124E+02 0.104E+02 0.557E+01 0.220E+00 -.155E+01 -.630E-03 0.247E-03 0.448E-05
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0.117E+02 -.744E+01 0.424E+02 -.110E+02 0.774E+01 -.483E+02 -.732E+00 -.303E+00 0.589E+01 -.325E-03 0.409E-04 -.175E-03
0.485E+02 -.341E+02 0.474E+02 -.523E+02 0.370E+02 -.507E+02 0.384E+01 -.283E+01 0.329E+01 -.228E-03 -.328E-03 0.235E-04
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0.381E+02 0.214E+02 0.617E+02 -.416E+02 -.221E+02 -.663E+02 0.351E+01 0.607E+00 0.464E+01 -.242E-03 0.465E-03 0.138E-03
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0.106E+02 -.186E+02 0.166E+02 -.136E+02 0.204E+02 -.214E+02 0.297E+01 -.182E+01 0.483E+01 0.251E-03 -.254E-03 0.235E-03
-----------------------------------------------------------------------------------------------
0.108E+02 0.403E+01 0.596E+02 0.110E-11 -.853E-13 -.959E-12 -.108E+02 -.402E+01 -.595E+02 -.436E-01 -.334E-01 -.588E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62330 6.00563 11.88645 0.017971 -0.012014 0.008880
0.31158 6.71361 12.48821 0.004166 0.009635 0.001862
0.39580 7.98511 11.90232 -0.011891 0.011954 -0.012453
12.78684 8.09251 10.86956 -0.003787 -0.040301 0.011328
1.31531 8.93494 12.33240 0.005969 -0.017562 0.009453
2.12497 8.52946 13.38684 0.006998 -0.009261 0.010954
2.05126 7.25095 0.48823 -0.016513 -0.004209 -0.012037
1.14948 6.29101 0.04467 -0.009191 0.007939 -0.014136
2.89346 7.23343 1.71086 0.012124 0.008061 0.002924
3.01413 9.36852 0.75469 -0.012706 0.002138 -0.016029
3.65533 9.14085 3.12454 0.000465 0.008506 0.022252
4.59532 10.16033 3.26004 0.005851 0.004406 -0.002300
4.68725 10.87748 4.45432 -0.023137 -0.009592 0.017843
3.83222 10.55333 5.50635 -0.005492 -0.022517 -0.026188
2.89483 9.51946 5.37771 0.031578 0.027781 -0.003096
2.80710 8.81432 4.19123 -0.022473 0.004120 0.043174
4.48296 12.35709 7.02413 0.000513 -0.023965 -0.004033
5.87128 12.45678 7.06492 0.001314 0.018454 0.013035
6.44935 0.04719 7.64482 -0.001957 -0.011946 0.000614
5.63579 1.05355 8.16709 -0.000593 0.027099 -0.004115
4.24391 0.96150 8.08096 -0.018313 -0.003663 0.003125
3.67245 13.37914 7.50538 -0.003370 -0.014410 -0.001143
7.17816 2.08083 9.87302 -0.008705 -0.018175 -0.007348
7.30021 3.45415 10.43240 0.003871 0.027675 0.008342
6.35136 4.26850 9.80607 -0.004613 0.029072 0.007019
5.66746 3.46744 8.76986 0.007087 -0.020947 -0.019403
6.15568 5.60529 10.13933 -0.013983 -0.008058 -0.012775
7.02631 6.09286 11.10513 0.019541 -0.000255 0.007995
7.99650 5.28701 11.70682 0.006860 -0.017323 0.001637
8.15764 3.93674 11.41479 0.017376 0.015898 0.024222
8.85290 6.14583 12.55324 -0.016072 0.032721 0.003422
7.22585 7.49043 11.57149 0.001676 -0.015013 0.011409
9.27818 8.60502 12.52909 0.005755 -0.003988 -0.007181
10.26804 8.55527 0.04604 0.001836 0.019816 0.013792
11.25448 9.53168 0.08302 0.020509 0.017969 -0.016295
11.23571 10.57940 12.63561 -0.025676 -0.013721 0.009919
10.21317 10.67289 11.69188 0.007847 -0.002412 -0.011013
9.23719 9.68383 11.63098 0.000843 -0.001241 0.010886
12.58265 12.02618 0.41989 0.001224 -0.004581 -0.016353
0.45086 12.15176 0.79915 -0.010575 0.012008 0.005849
0.76746 12.55156 2.10314 -0.007405 -0.003911 0.003529
13.20595 12.85750 2.99119 -0.005134 0.001438 -0.005310
11.87266 12.83839 2.55811 0.002709 -0.003801 -0.005531
11.55568 12.40864 1.28547 0.002575 0.001119 -0.007275
12.54960 12.38056 5.28499 0.010503 -0.009962 0.007684
12.60298 13.09812 6.56357 0.000650 0.012756 0.014222
0.18712 0.47924 6.49745 0.009796 -0.001391 -0.027359
0.67315 0.52597 5.07363 -0.002868 0.002063 0.009228
0.60611 1.17328 7.62941 0.004657 -0.005463 -0.002799
13.30618 0.97200 8.77772 -0.009384 -0.006421 0.036161
12.14282 0.20730 8.75581 -0.011003 -0.009104 -0.020858
11.77835 12.95958 7.66828 0.017101 0.021545 0.015212
11.44889 0.31236 10.05168 0.011106 0.013975 0.002975
0.03926 1.49815 10.19200 -0.005480 0.002121 -0.013891
11.91133 1.48531 12.20720 -0.005735 -0.007008 0.002256
10.56073 1.49944 12.60344 -0.004263 0.004499 0.002041
10.19373 1.94826 0.40061 0.012864 0.005659 0.019060
11.16465 2.41383 1.28942 -0.003810 0.003845 0.009635
12.51108 2.37454 0.91833 -0.015419 -0.004675 0.001975
12.88515 1.90202 13.13409 -0.006673 -0.002430 -0.008895
9.76909 3.41366 3.05050 0.015375 -0.018636 -0.015745
8.81934 4.06105 2.25331 -0.018108 0.016373 0.003450
7.75622 4.74511 2.85098 -0.017795 0.002488 0.001848
7.63019 4.78490 4.23847 0.010290 0.013895 0.003535
8.57681 4.11996 5.03204 -0.034016 0.013558 -0.005415
9.63365 3.43405 4.44668 -0.007853 0.010604 0.013977
5.39573 5.41163 5.40853 -0.003296 0.020609 0.005602
5.11907 6.55469 6.35540 0.003875 -0.027779 -0.021318
6.22920 7.40802 6.34518 -0.014500 0.015320 0.013558
7.17715 6.91535 5.32362 0.000108 -0.019151 -0.020034
6.37163 8.49372 7.20611 0.019582 0.003952 -0.009889
5.29972 8.70612 8.06064 0.004202 0.002880 0.014080
4.14704 7.91933 8.02428 -0.016359 -0.007023 -0.000390
4.02453 6.81022 7.18259 -0.001391 0.022592 0.010623
3.14382 8.54760 8.93216 -0.007527 0.007188 0.015843
5.10031 9.81186 9.02773 -0.009137 -0.003450 -0.005703
3.03916 10.84332 9.99951 0.016771 -0.009099 -0.001569
1.67526 10.99993 9.73052 -0.027796 0.030135 0.010059
1.01056 12.17308 10.08163 -0.017396 0.008795 -0.002163
1.71691 13.25332 10.62061 0.000954 -0.054797 -0.015302
3.04703 13.05211 11.00434 0.017103 0.007474 0.012591
3.70111 11.85262 10.72094 -0.005538 0.004400 0.003444
1.50795 3.63410 10.02121 0.019756 -0.007949 0.016545
0.10139 3.07371 10.19137 0.008238 -0.007657 0.008791
12.57099 3.60966 9.21294 0.013219 0.000770 -0.007849
12.96272 4.32524 8.13281 0.024959 0.014710 -0.008481
0.90054 4.54243 7.84277 -0.021759 -0.005474 -0.016174
1.86358 4.18365 8.72174 -0.016464 -0.005411 0.001915
11.07998 5.90230 7.93655 0.010715 -0.024060 0.005973
10.87252 7.03113 7.02434 -0.003444 0.008262 -0.012267
11.51265 6.74664 5.80905 0.003695 -0.004714 -0.002180
12.29354 5.49682 5.98861 -0.001076 -0.006606 0.020211
11.38753 7.57522 4.69666 -0.008197 0.004412 -0.012095
10.63109 8.72244 4.91463 -0.002808 0.006640 -0.006514
10.11007 9.05282 6.16749 0.004615 -0.016169 0.013391
10.19045 8.21437 7.26750 -0.011240 0.011865 0.022326
9.33216 10.30081 6.04587 -0.009091 0.013471 0.003812
10.09822 9.70877 3.93773 -0.003023 -0.000397 0.009940
8.61973 11.74005 4.16372 -0.000936 0.013521 0.036847
7.82676 11.63380 3.01758 -0.008523 0.017899 -0.008872
7.04528 12.71335 2.60227 -0.002998 -0.023934 -0.013710
7.05934 0.36388 3.34632 -0.021167 0.012419 -0.034748
7.89640 0.48229 4.46093 0.014069 -0.011406 0.024325
8.67580 12.95166 4.86611 0.015023 -0.017724 -0.005088
5.60784 1.72817 1.95261 -0.010580 0.002061 -0.020018
4.42661 2.46728 2.07414 0.053832 -0.021451 -0.031622
3.76921 2.87891 0.91740 -0.003445 0.001332 0.018320
4.26908 2.54827 13.12505 0.024218 -0.018642 0.008468
5.44627 1.80549 13.02768 -0.012312 0.000392 -0.001199
6.13488 1.40068 0.70007 -0.025129 0.024602 0.042734
12.08094 6.89135 10.96665 0.001629 0.038996 -0.016160
3.39172 8.55410 1.85705 0.007162 -0.011579 -0.017243
6.19229 2.16512 8.85549 -0.002475 -0.016321 -0.008415
8.42037 7.48365 12.33591 -0.002512 -0.011181 -0.018000
13.38413 13.07403 4.38937 0.003879 0.004005 -0.010520
12.27032 1.06594 10.89131 0.013915 0.005505 0.002342
6.70831 5.66434 4.90147 0.007526 -0.040978 -0.015818
3.74332 9.71909 9.46424 -0.001737 -0.018270 -0.000471
12.04192 5.06381 7.33652 0.012477 0.000188 -0.015225
9.30597 10.61651 4.68433 0.017026 -0.005707 -0.046043
3.80310 11.18049 6.72649 0.009589 0.030645 0.006236
12.20819 4.87979 12.13054 -0.007636 -0.011093 0.009463
12.53762 8.99516 10.08333 -0.000133 -0.001783 0.001776
3.08885 6.31186 2.48846 0.003140 -0.002751 0.001149
3.31874 10.54121 0.60474 0.011731 0.004522 0.005337
12.26051 11.52770 12.63370 0.011557 0.009315 0.038413
7.75194 1.06487 10.22620 -0.000472 0.003613 0.003730
4.82152 3.84091 7.96838 0.007311 0.009548 0.012788
9.76954 5.78997 13.27649 -0.006425 -0.006382 -0.009290
6.52179 8.46172 11.33872 0.005231 0.006355 0.001589
10.91535 2.79583 2.60083 -0.005025 -0.004576 -0.025385
11.94052 11.34622 5.04662 -0.002691 0.004339 -0.008431
1.50698 1.25702 4.57102 -0.006625 -0.007704 0.004151
10.34429 13.37839 10.30680 -0.002861 -0.000975 0.001353
2.28986 3.68469 10.97777 -0.020539 0.001307 -0.023111
1.22158 1.00544 10.82990 -0.029525 0.007175 -0.009745
4.69500 4.46459 5.11801 0.010086 0.005080 -0.002160
8.17782 7.47000 4.89037 0.003759 0.006098 0.002596
2.00585 8.14692 9.14958 0.024287 -0.000325 -0.010128
5.91120 10.65606 9.36097 -0.005544 -0.006644 -0.000531
6.24691 1.44693 3.14845 0.000503 -0.007826 -0.019021
10.53155 5.69392 9.01762 -0.006736 0.008931 0.003676
13.03512 4.93014 5.20550 -0.004070 0.000845 -0.003595
8.77665 10.91834 6.95138 0.003626 -0.008852 0.007641
10.24142 9.73169 2.73007 -0.001100 -0.001435 0.012765
1.35694 9.93915 11.91636 -0.003194 0.003474 -0.007091
1.05554 5.30781 0.50590 0.001663 -0.007413 0.011547
5.23143 10.42124 2.41719 0.008577 0.007913 -0.002838
5.40179 11.69277 4.54608 0.013639 0.010759 0.000047
2.21768 9.31074 6.20611 -0.011230 -0.004252 0.001729
2.06027 8.02831 4.08095 0.001710 0.003734 -0.004559
6.51630 11.65015 6.72421 0.001679 -0.001826 -0.002695
7.53209 0.10546 7.74214 0.006941 -0.008645 -0.000896
3.61789 1.74298 8.50567 0.004762 -0.003361 -0.000508
2.59499 13.23402 7.49201 0.005716 0.012908 0.001726
5.40264 6.22435 9.65339 0.010791 -0.001379 0.000933
8.92964 3.32866 11.88788 -0.017044 0.010672 -0.007611
10.28159 7.75159 0.77452 -0.000641 0.006010 -0.003949
12.01933 9.49519 0.85717 -0.001932 -0.002720 0.004117
10.17658 11.51743 11.00668 0.004091 0.001587 -0.008160
8.44497 9.76380 10.88768 0.005749 0.003778 -0.005047
1.24841 11.88756 0.10561 0.014154 -0.005670 -0.009362
1.80852 12.58060 2.42597 0.004823 -0.000046 -0.002063
11.07460 13.13539 3.23858 0.007162 -0.003262 -0.008179
10.51677 12.34228 0.96515 0.005068 0.003220 -0.001775
1.47164 1.83377 7.59793 -0.004318 -0.005320 -0.002073
10.91690 12.29084 7.70171 -0.013146 -0.008790 -0.001336
9.79378 1.12704 11.92666 0.000254 0.000063 -0.003893
9.14523 1.91224 0.69518 -0.003170 -0.001403 -0.006815
13.26929 2.69069 1.63640 0.001961 0.002486 0.002132
0.47268 1.85902 12.88149 0.010600 0.000825 0.000684
8.94490 4.09902 1.17483 0.000993 0.000069 -0.011436
7.03736 5.28214 2.22943 0.011739 -0.007452 0.006726
8.49019 4.16476 6.12013 0.002563 -0.001084 -0.000600
10.38424 2.92781 5.05509 0.007383 -0.003901 0.004886
7.24502 9.14602 7.21341 -0.008266 -0.007581 0.000845
3.12928 6.19249 7.16795 -0.001156 -0.005342 -0.004613
1.09679 10.19892 9.27670 0.001786 0.005830 0.001592
13.41144 12.20066 9.92145 0.015250 -0.007687 0.002718
3.57881 0.31639 11.51726 0.001560 -0.011914 -0.002702
4.74148 11.73062 11.01084 -0.012224 0.006810 -0.002454
13.25431 3.37940 11.20397 0.000224 -0.000586 0.000868
11.51536 3.44863 9.42468 -0.018109 -0.004240 0.011777
1.16734 5.02450 6.90155 -0.002198 -0.007846 0.007420
2.91595 4.39037 8.53220 0.011243 -0.000764 -0.006350
11.81781 7.32742 3.72564 -0.001050 -0.006061 0.004553
9.74179 8.45928 8.23125 0.006216 -0.007453 -0.015310
7.79726 10.69372 2.46680 -0.006927 0.012124 -0.002263
6.39139 12.60254 1.73823 0.005531 0.004485 0.008866
7.89121 1.41957 5.01279 0.000404 0.016326 0.007459
9.30465 13.03947 5.75025 -0.010810 0.005547 -0.008676
4.05879 2.72466 3.06757 -0.007564 0.009087 0.026086
2.85738 3.47153 1.00845 -0.001634 -0.000268 0.002343
5.84713 1.52219 12.05378 -0.010622 -0.000889 0.009839
7.06632 0.84428 0.60883 0.010014 -0.008906 -0.002433
11.29919 6.63299 10.35536 0.006191 -0.002373 0.005237
3.73810 2.87175 12.23222 -0.008341 0.002601 -0.004126
-----------------------------------------------------------------------------------
total drift: -0.014543 -0.032594 0.047202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6462509421 eV
energy without entropy= -1428.6948208790 energy(sigma->0) = -1428.66244092
d Force = 0.2684333E-04[-0.107E-03, 0.161E-03] d Energy = 0.6885512E-04-0.420E-04
d Force = 0.2857996E+00[ 0.287E+00, 0.285E+00] d Ewald = 0.2858000E+00-0.355E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3685077E-03 (-0.1041333E-01)
number of electron 692.0000096 magnetization
augmentation part 29.5060688 magnetization
free energy = -0.142864661815E+04 energy without entropy= -0.142869517681E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1746358E-03 (-0.2244239E-03)
number of electron 692.0000096 magnetization
augmentation part 29.5062650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
0.9696
free energy = -0.142864679279E+04 energy without entropy= -0.142869532049E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1206547E-04 (-0.6195086E-05)
number of electron 692.0000096 magnetization
augmentation part 29.5062013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
0.9667 1.9816
free energy = -0.142864678072E+04 energy without entropy= -0.142869530419E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) : 0.2479937E-06 (-0.2812544E-05)
number of electron 692.0000096 magnetization
augmentation part 29.5062013 magnetization
free energy = -0.142864678047E+04 energy without entropy= -0.142869523088E+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 -55.2471 3 -55.2647 4 -57.1733 5 -55.1106
6 -55.3140 7 -55.3310 8 -55.2159 9 -57.2559 10 -57.2740
11 -55.3641 12 -54.4497 13 -54.3288 14 -55.8790 15 -54.3814
16 -54.4987 17 -55.6869 18 -54.2669 19 -54.3677 20 -55.4114
21 -54.4209 22 -54.2611 23 -57.4327 24 -55.5421 25 -55.5371
26 -57.4730 27 -55.4392 28 -55.5461 29 -55.5154 30 -55.3622
31 -57.4138 32 -57.4535 33 -55.3265 34 -54.1353 35 -54.0839
36 -55.4455 37 -53.8947 38 -54.1546 39 -55.5882 40 -54.1554
41 -54.3233 42 -55.2721 43 -54.2860 44 -54.1464 45 -57.3209
46 -55.3486 47 -55.4290 48 -57.3139 49 -55.2978 50 -55.4991
51 -55.2716 52 -55.2173 53 -56.9571 54 -57.5098 55 -55.3841
56 -54.2157 57 -54.3051 58 -55.7130 59 -54.1890 60 -54.2854
61 -55.9904 62 -54.4001 63 -54.5728 64 -55.4150 65 -54.6752
66 -54.5172 67 -57.2308 68 -55.4047 69 -55.4002 70 -57.2897
71 -55.2400 72 -55.3427 73 -55.3953 74 -55.3248 75 -57.3327
76 -57.1763 77 -55.3211 78 -54.1854 79 -54.2380 80 -55.7602
81 -54.1478 82 -54.1982 83 -56.4667 84 -55.0541 85 -55.0448
86 -56.0606 87 -55.1963 88 -54.6349 89 -57.8849 90 -55.6150
91 -55.6201 92 -57.7310 93 -55.4265 94 -55.4547 95 -55.4367
96 -55.4151 97 -57.3588 98 -57.3070 99 -55.4537 100 -54.5553
101 -54.4403 102 -55.8770 103 -54.3258 104 -54.5320 105 -55.4713
106 -53.8001 107 -53.8622 108 -53.6579 109 -53.9877 110 -54.0592
111 -70.2734 112 -70.6354 113 -70.9137 114 -70.8777 115 -70.7006
116 -70.5756 117 -70.6040 118 -70.7004 119 -71.1972 120 -70.8056
121 -77.2681 122 -75.8429 123 -75.8209 124 -75.9575 125 -76.0097
126 -76.8724 127 -76.1057 128 -76.1948 129 -76.1543 130 -76.1585
131 -77.3055 132 -76.0978 133 -75.9505 134 -75.5381 135 -75.7665
136 -77.1964 137 -75.8616 138 -76.0228 139 -76.0156 140 -75.8850
141 -77.1378 142 -76.7042 143 -76.4568 144 -76.0704 145 -75.9990
146 -37.9677 147 -38.1258 148 -37.6370 149 -37.6412 150 -37.7631
151 -37.7786 152 -37.4771 153 -37.5216 154 -37.7565 155 -37.6586
156 -38.4105 157 -38.2191 158 -37.2924 159 -37.4153 160 -36.9733
161 -37.2938 162 -37.3455 163 -37.4352 164 -37.5857 165 -37.4520
166 -38.3009 167 -38.1382 168 -37.2467 169 -37.7245 170 -37.4174
171 -37.4468 172 -37.6378 173 -37.7279 174 -38.0344 175 -37.8703
176 -38.1777 177 -38.2729 178 -37.2773 179 -37.6838 180 -37.3791
181 -37.2071 182 -37.8923 183 -38.1247 184 -38.1936 185 -37.7527
186 -38.3392 187 -38.3675 188 -37.7130 189 -37.7520 190 -37.6150
191 -37.8204 192 -36.8969 193 -37.0564 194 -37.3357 195 -37.5832
196 -39.8459 197 -36.8134
E-fermi : -0.4016 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9956 2.00000
2 -22.6672 2.00000
3 -22.6599 2.00000
4 -22.6292 2.00000
5 -22.6120 2.00000
6 -22.5781 2.00000
7 -22.5523 2.00000
8 -22.5383 2.00000
9 -22.4736 2.00000
10 -22.4471 2.00000
11 -22.4095 2.00000
12 -22.3981 2.00000
13 -22.3489 2.00000
14 -22.2907 2.00000
15 -22.2257 2.00000
16 -22.1051 2.00000
17 -22.0905 2.00000
18 -21.9826 2.00000
19 -21.9354 2.00000
20 -21.9042 2.00000
21 -21.8801 2.00000
22 -21.8642 2.00000
23 -21.7980 2.00000
24 -21.7421 2.00000
25 -21.5027 2.00000
26 -20.2788 2.00000
27 -19.9565 2.00000
28 -19.8892 2.00000
29 -19.8780 2.00000
30 -19.7765 2.00000
31 -19.7472 2.00000
32 -19.7344 2.00000
33 -19.6914 2.00000
34 -19.6486 2.00000
35 -19.3833 2.00000
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58 -15.2572 2.00000
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63 -14.7540 2.00000
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67 -14.2891 2.00000
68 -14.2255 2.00000
69 -14.1974 2.00000
70 -14.1776 2.00000
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73 -13.9925 2.00000
74 -13.9695 2.00000
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78 -13.6453 2.00000
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80 -13.3863 2.00000
81 -13.0454 2.00000
82 -12.9238 2.00000
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85 -12.6636 2.00000
86 -12.5728 2.00000
87 -12.5517 2.00000
88 -12.5081 2.00000
89 -12.4503 2.00000
90 -12.2907 2.00000
91 -12.1756 2.00000
92 -12.0053 2.00000
93 -11.9737 2.00000
94 -11.7502 2.00000
95 -11.7016 2.00000
96 -11.6227 2.00000
97 -11.4669 2.00000
98 -11.4523 2.00000
99 -11.3223 2.00000
100 -11.2124 2.00000
101 -11.1695 2.00000
102 -11.0708 2.00000
103 -11.0446 2.00000
104 -10.9940 2.00000
105 -10.9819 2.00000
106 -10.8986 2.00000
107 -10.8334 2.00000
108 -10.6925 2.00000
109 -10.6561 2.00000
110 -10.5722 2.00000
111 -10.5503 2.00000
112 -10.5338 2.00000
113 -10.4236 2.00000
114 -10.3813 2.00000
115 -10.3424 2.00000
116 -10.2702 2.00000
117 -10.2669 2.00000
118 -10.2064 2.00000
119 -10.1854 2.00000
120 -10.1110 2.00000
121 -10.0556 2.00000
122 -10.0068 2.00000
123 -9.9194 2.00000
124 -9.8010 2.00000
125 -9.7123 2.00000
126 -9.5753 2.00000
127 -9.4737 2.00000
128 -9.4177 2.00000
129 -9.3282 2.00000
130 -9.2185 2.00000
131 -9.1732 2.00000
132 -9.1159 2.00000
133 -9.0985 2.00000
134 -9.0430 2.00000
135 -8.9534 2.00000
136 -8.8609 2.00000
137 -8.8169 2.00000
138 -8.7987 2.00000
139 -8.7875 2.00000
140 -8.7098 2.00000
141 -8.7008 2.00000
142 -8.4661 2.00000
143 -8.3992 2.00000
144 -8.3534 2.00000
145 -8.2842 2.00000
146 -8.1438 2.00000
147 -8.1092 2.00000
148 -8.0829 2.00000
149 -8.0126 2.00000
150 -7.9028 2.00000
151 -7.8667 2.00000
152 -7.8483 2.00000
153 -7.7999 2.00000
154 -7.7815 2.00000
155 -7.7121 2.00000
156 -7.6746 2.00000
157 -7.6275 2.00000
158 -7.5755 2.00000
159 -7.5311 2.00000
160 -7.4261 2.00000
161 -7.3936 2.00000
162 -7.3448 2.00000
163 -7.2984 2.00000
164 -7.2156 2.00000
165 -7.1949 2.00000
166 -7.1583 2.00000
167 -7.1442 2.00000
168 -7.1209 2.00000
169 -7.1177 2.00000
170 -7.1013 2.00000
171 -7.0550 2.00000
172 -7.0322 2.00000
173 -7.0204 2.00000
174 -7.0053 2.00000
175 -6.9656 2.00000
176 -6.9357 2.00000
177 -6.9145 2.00000
178 -6.8916 2.00000
179 -6.8560 2.00000
180 -6.8236 2.00000
181 -6.8155 2.00000
182 -6.7991 2.00000
183 -6.7492 2.00000
184 -6.7422 2.00000
185 -6.6905 2.00000
186 -6.6843 2.00000
187 -6.6632 2.00000
188 -6.6343 2.00000
189 -6.5882 2.00000
190 -6.5702 2.00000
191 -6.5220 2.00000
192 -6.4811 2.00000
193 -6.4612 2.00000
194 -6.4393 2.00000
195 -6.3991 2.00000
196 -6.3849 2.00000
197 -6.3793 2.00000
198 -6.3591 2.00000
199 -6.3380 2.00000
200 -6.2969 2.00000
201 -6.2714 2.00000
202 -6.2257 2.00000
203 -6.1957 2.00000
204 -6.1805 2.00000
205 -6.1467 2.00000
206 -6.1280 2.00000
207 -6.1075 2.00000
208 -6.1018 2.00000
209 -6.0524 2.00000
210 -6.0243 2.00000
211 -6.0049 2.00000
212 -5.9954 2.00000
213 -5.9541 2.00000
214 -5.9446 2.00000
215 -5.9201 2.00000
216 -5.9076 2.00000
217 -5.8919 2.00000
218 -5.8689 2.00000
219 -5.8527 2.00000
220 -5.8314 2.00000
221 -5.7983 2.00000
222 -5.7710 2.00000
223 -5.7540 2.00000
224 -5.7134 2.00000
225 -5.6892 2.00000
226 -5.6811 2.00000
227 -5.6390 2.00000
228 -5.6193 2.00000
229 -5.5788 2.00000
230 -5.5512 2.00000
231 -5.5328 2.00000
232 -5.5166 2.00000
233 -5.5152 2.00000
234 -5.4615 2.00000
235 -5.4481 2.00000
236 -5.4018 2.00000
237 -5.3789 2.00000
238 -5.3576 2.00000
239 -5.3265 2.00000
240 -5.3093 2.00000
241 -5.2867 2.00000
242 -5.2590 2.00000
243 -5.2402 2.00000
244 -5.2019 2.00000
245 -5.1898 2.00000
246 -5.1765 2.00000
247 -5.1213 2.00000
248 -5.1054 2.00000
249 -5.0931 2.00000
250 -5.0829 2.00000
251 -5.0570 2.00000
252 -5.0112 2.00000
253 -4.9784 2.00000
254 -4.9624 2.00000
255 -4.9433 2.00000
256 -4.9206 2.00000
257 -4.8541 2.00000
258 -4.8417 2.00000
259 -4.8171 2.00000
260 -4.7842 2.00000
261 -4.7701 2.00000
262 -4.7400 2.00000
263 -4.6960 2.00000
264 -4.6434 2.00000
265 -4.6301 2.00000
266 -4.5621 2.00000
267 -4.4902 2.00000
268 -4.3987 2.00000
269 -4.3412 2.00000
270 -4.3173 2.00000
271 -4.2997 2.00000
272 -4.1498 2.00000
273 -4.1425 2.00000
274 -4.1123 2.00000
275 -4.0785 2.00000
276 -3.9924 2.00000
277 -3.9910 2.00000
278 -3.8646 2.00000
279 -3.8126 2.00000
280 -3.7091 2.00000
281 -3.6051 2.00000
282 -3.5639 2.00000
283 -3.4552 2.00000
284 -3.4467 2.00000
285 -3.4200 2.00000
286 -3.4089 2.00000
287 -3.2682 2.00000
288 -3.1392 2.00000
289 -3.0602 2.00000
290 -2.9867 2.00000
291 -2.9360 2.00000
292 -2.9118 2.00000
293 -2.8737 2.00000
294 -2.8700 2.00000
295 -2.8496 2.00000
296 -2.8142 2.00000
297 -2.7833 2.00000
298 -2.7548 2.00000
299 -2.7467 2.00000
300 -2.6824 2.00000
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302 -2.6329 2.00000
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304 -2.5664 2.00000
305 -2.5172 2.00000
306 -2.4967 2.00000
307 -2.4759 2.00000
308 -2.3930 2.00000
309 -2.3810 2.00000
310 -2.3779 2.00000
311 -2.3594 2.00000
312 -2.3253 2.00000
313 -2.3055 2.00000
314 -2.2929 2.00000
315 -2.2386 2.00000
316 -2.2224 2.00000
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318 -2.0737 2.00000
319 -1.9910 2.00000
320 -1.9430 2.00000
321 -1.8956 2.00000
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323 -1.8520 2.00000
324 -1.8210 2.00000
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326 -1.7950 2.00000
327 -1.7807 2.00000
328 -1.7497 2.00000
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331 -1.6413 2.00000
332 -1.5638 2.00000
333 -1.5570 2.00000
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339 -1.3944 2.00000
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341 -1.2147 2.00000
342 -0.9028 2.00225
343 -0.7314 2.04160
344 -0.6498 2.07084
345 -0.5606 1.97762
346 -0.5382 1.90770
347 0.4812 -0.00000
348 0.5833 -0.00000
349 0.7841 -0.00000
350 0.8435 -0.00000
351 1.0169 -0.00000
352 1.1464 -0.00000
353 1.5979 -0.00000
354 1.6227 -0.00000
355 1.7695 -0.00000
356 1.7929 -0.00000
357 1.8412 -0.00000
358 1.9073 -0.00000
359 1.9193 -0.00000
360 2.1133 -0.00000
361 2.1749 -0.00000
362 2.6781 -0.00000
363 2.9223 -0.00000
364 3.0178 -0.00000
365 3.0281 -0.00000
366 3.0755 -0.00000
367 3.1700 -0.00000
368 3.1866 -0.00000
369 3.2274 -0.00000
370 3.2994 -0.00000
371 3.3130 -0.00000
372 3.3545 -0.00000
373 3.3830 -0.00000
374 3.4762 -0.00000
375 3.5449 -0.00000
376 3.5495 -0.00000
377 3.5849 -0.00000
378 3.6116 -0.00000
379 3.6875 -0.00000
380 3.7762 -0.00000
381 3.8127 -0.00000
382 3.9888 -0.00000
383 4.0670 -0.00000
384 4.1706 -0.00000
385 4.3953 -0.00000
386 4.5636 -0.00000
387 4.6067 -0.00000
388 4.6297 -0.00000
389 4.6579 -0.00000
390 4.6761 -0.00000
391 4.7258 -0.00000
392 4.7597 -0.00000
393 4.8037 -0.00000
394 4.8248 -0.00000
395 4.8647 -0.00000
396 4.9386 0.00000
397 4.9585 0.00000
398 4.9835 0.00000
399 5.0077 0.00000
400 5.0287 0.00000
401 5.0416 0.00000
402 5.0924 0.00000
403 5.1020 0.00000
404 5.1332 0.00000
405 5.2160 0.00000
406 5.2483 0.00000
407 5.3685 0.00000
408 5.4089 0.00000
409 5.4660 0.00000
410 5.5349 0.00000
411 5.6024 0.00000
412 5.6700 0.00000
413 5.7060 0.00000
414 5.8025 0.00000
415 5.8745 0.00000
416 5.9434 0.00000
417 5.9867 0.00000
418 6.0772 0.00000
419 6.1398 0.00000
420 6.1772 0.00000
421 6.2134 0.00000
422 6.2764 0.00000
423 6.3194 0.00000
424 6.3516 0.00000
425 6.3627 0.00000
426 6.4300 0.00000
427 6.5085 0.00000
428 6.5624 0.00000
429 6.5849 0.00000
430 6.6746 0.00000
431 6.6913 0.00000
432 6.7150 0.00000
433 6.7266 0.00000
434 6.7806 0.00000
435 6.7937 0.00000
436 6.8459 0.00000
437 6.8747 0.00000
438 6.9156 0.00000
439 6.9384 0.00000
440 6.9920 0.00000
441 7.0004 0.00000
442 7.0228 0.00000
443 7.0760 0.00000
444 7.1352 0.00000
445 7.1449 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
9.126 -4.358 -0.453 -0.035 -0.309 -0.106 -0.004 -0.069
-4.358 2.232 0.287 0.054 0.237 0.067 0.003 0.045
-0.453 0.287 1.889 -0.198 0.245 0.204 -0.039 0.034
-0.035 0.054 -0.198 1.401 0.210 -0.039 0.119 0.028
-0.309 0.237 0.245 0.210 1.522 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 0.034 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 -3803.78313 176.10562 -2943.18932 -164.28081 2241.08466 1151.08440
Hartree 6032.37263 9718.86755 6537.05273 -296.37789 1143.12272 228.61100
E(xc) -2772.62000 -2774.19757 -2772.00021 1.02561 5.74924 4.94367
Local -10863.09064-18615.31739-12280.10119 488.08329 -3314.04039 -1298.72576
n-local -1259.62558 -1258.61011 -1257.94316 -8.23841 0.19598 -5.23305
augment 137.11220 139.37731 140.79314 -0.36745 2.30875 0.19382
Kinetic 11613.25306 11701.27592 11660.46324 -17.65019 -79.74895 -76.44085
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5670683 -16.6842910 -19.1103835 2.1941499 -1.3279960 4.4332306
in kB -13.4135158 -10.8812300 -12.4634891 1.4309898 -0.8660979 2.8912827
external PRESSURE = -12.2527450 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.109E+02 0.397E+01 0.596E+02 -.769E-12 -.483E-12 0.238E-12 -.109E+02 -.397E+01 -.595E+02 -.354E-01 -.252E-01 -.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62354 6.00524 11.88689 0.017297 -0.007026 0.005358
0.31177 6.71341 12.48871 -0.001001 0.011000 -0.003450
0.39596 7.98483 11.90250 -0.010767 0.006788 -0.008474
12.78701 8.09190 10.86979 -0.002908 -0.026188 0.001953
1.31554 8.93457 12.33257 0.003198 -0.008315 0.003018
2.12512 8.52937 13.38710 0.003954 -0.008866 0.006325
2.05127 7.25097 0.48852 -0.010351 -0.003019 -0.003473
1.14956 6.29105 0.04524 -0.010941 -0.000122 -0.012226
2.89352 7.23368 1.71132 0.008565 0.004090 -0.000161
3.01413 9.36854 0.75466 -0.009048 0.007065 -0.014526
3.65529 9.14135 3.12471 -0.004541 0.003347 0.018732
4.59534 10.16070 3.26022 0.004922 0.005077 -0.000827
4.68711 10.87762 4.45468 -0.008609 0.001107 0.008070
3.83208 10.55343 5.50632 0.001041 -0.005504 -0.006435
2.89478 9.52006 5.37764 0.010971 0.015810 0.011825
2.80679 8.81488 4.19138 -0.014086 0.007257 0.031853
4.48312 12.35720 7.02440 0.004023 -0.017544 -0.002968
5.87157 12.45694 7.06520 0.000406 0.011864 0.010194
6.44966 0.04724 7.64496 -0.001191 -0.000259 0.007374
5.63624 1.05391 8.16745 -0.007773 0.012689 -0.013956
4.24425 0.96185 8.08103 -0.014547 -0.006146 0.001709
3.67263 13.37944 7.50551 0.002669 -0.015007 -0.000922
7.17807 2.08092 9.87352 -0.006619 -0.015090 -0.005531
7.30023 3.45443 10.43276 0.003554 0.025062 0.007939
6.35160 4.26890 9.80606 -0.001547 0.014381 0.003838
5.66779 3.46769 8.76969 0.011395 -0.020033 -0.015190
6.15602 5.60548 10.13903 -0.006328 0.002904 -0.002277
7.02669 6.09319 11.10511 0.011679 -0.006222 -0.000239
7.99656 5.28715 11.70700 0.008292 -0.004338 0.006329
8.15760 3.93702 11.41528 0.009315 0.010778 0.016729
8.85307 6.14613 12.55345 -0.020698 0.029172 -0.000967
7.22621 7.49071 11.57127 -0.001162 -0.012726 0.011237
9.27835 8.60530 12.52885 0.010673 -0.005643 -0.004084
10.26811 8.55571 0.04605 0.000369 0.022918 0.010833
11.25461 9.53224 0.08301 0.018085 0.008520 -0.012428
11.23601 10.57948 12.63535 -0.018486 -0.000351 0.004693
10.21386 10.67296 11.69125 0.006749 -0.006635 -0.012029
9.23788 9.68382 11.63036 -0.000520 -0.000029 0.008831
12.58298 12.02627 0.41957 -0.000629 -0.000622 -0.006659
0.45107 12.15171 0.79920 -0.002403 0.010214 0.001133
0.76753 12.55147 2.10326 -0.005192 -0.005019 0.002680
13.20594 12.85734 2.99118 -0.004235 0.002895 -0.005897
11.87274 12.83842 2.55792 0.000922 -0.005466 -0.008040
11.55593 12.40873 1.28515 0.003611 0.002279 -0.006370
12.54940 12.38049 5.28491 0.009877 -0.013002 0.006836
12.60280 13.09811 6.56352 0.003395 0.012547 0.007452
0.18712 0.47906 6.49726 0.007149 0.000495 -0.017580
0.67314 0.52582 5.07367 -0.004804 -0.000895 0.004286
0.60602 1.17314 7.62932 0.002381 -0.008106 0.001205
13.30606 0.97190 8.77786 -0.006286 -0.006721 0.019978
12.14256 0.20731 8.75552 -0.006989 0.000081 -0.005416
11.77822 12.95980 7.66818 0.005971 0.010432 0.008466
11.44855 0.31259 10.05140 0.003464 0.010291 0.005332
0.03913 1.49808 10.19188 -0.005235 0.004327 -0.009183
11.91098 1.48546 12.20696 -0.006675 -0.008267 0.000232
10.56037 1.49955 12.60319 -0.005518 0.006704 0.005995
10.19344 1.94841 0.40047 0.007262 0.003328 0.014707
11.16430 2.41393 1.28928 0.000201 0.002556 0.006770
12.51071 2.37449 0.91820 -0.009779 -0.004700 0.000237
12.88478 1.90194 13.13389 -0.004645 0.000223 -0.004722
9.76897 3.41362 3.05024 0.005065 -0.011983 -0.009262
8.81897 4.06116 2.25313 -0.013052 0.013651 0.001128
7.75585 4.74524 2.85083 -0.014099 -0.000392 0.004283
7.62982 4.78501 4.23839 0.010809 0.011750 -0.003564
8.57642 4.12020 5.03182 -0.025225 0.006689 -0.001699
9.63339 3.43417 4.44657 -0.006700 0.010278 0.007606
5.39536 5.41172 5.40846 -0.000210 0.011955 -0.002039
5.11879 6.55446 6.35508 0.000902 -0.013447 -0.010004
6.22883 7.40813 6.34522 -0.010782 0.000757 -0.000381
7.17702 6.91532 5.32356 0.001198 -0.017068 -0.018788
6.37139 8.49368 7.20598 0.007732 0.004064 -0.002630
5.29933 8.70607 8.06055 0.006955 -0.001359 0.008686
4.14662 7.91913 8.02412 -0.009421 0.001571 0.002146
4.02422 6.81026 7.18239 -0.003928 0.012640 0.003955
3.14347 8.54742 8.93206 -0.007787 0.002742 0.012622
5.09990 9.81175 9.02749 -0.005159 -0.003098 -0.005084
3.03905 10.84299 9.99934 -0.000446 -0.001619 -0.001711
1.67479 10.99983 9.73042 -0.014677 0.021560 0.009841
1.01014 12.17292 10.08156 -0.015885 0.003713 -0.003601
1.71657 13.25283 10.62048 0.004619 -0.033793 -0.007424
3.04681 13.05203 11.00428 0.009178 -0.001195 0.007365
3.70078 11.85249 10.72082 -0.001095 0.000094 0.002336
1.50851 3.63370 10.02093 -0.003933 -0.010370 -0.010468
0.10166 3.07367 10.19137 0.009333 -0.008920 0.004712
12.57124 3.60968 9.21307 0.008065 0.002763 -0.009516
12.96287 4.32509 8.13270 0.016657 0.012202 -0.006591
0.90038 4.54211 7.84231 -0.009648 -0.009817 -0.008423
1.86363 4.18314 8.72120 -0.014162 -0.002697 -0.003492
11.08005 5.90199 7.93663 0.008814 -0.020258 0.003836
10.87251 7.03092 7.02438 -0.003022 0.005272 -0.008252
11.51265 6.74631 5.80913 -0.000246 0.002337 -0.005795
12.29340 5.49650 5.98867 -0.003470 -0.005967 0.019850
11.38738 7.57501 4.69670 -0.007957 0.003954 -0.009693
10.63098 8.72231 4.91463 0.000095 -0.000279 0.000507
10.11012 9.05250 6.16768 0.001627 -0.010029 0.010019
10.19043 8.21414 7.26776 -0.005196 0.008096 0.010247
9.33218 10.30061 6.04601 -0.010195 0.014259 0.008915
10.09818 9.70860 3.93787 -0.004148 0.000897 0.009143
8.61984 11.73996 4.16417 -0.008610 0.006978 0.018802
7.82677 11.63381 3.01773 0.000196 0.013047 0.000459
7.04559 12.71334 2.60237 -0.005129 -0.013535 -0.009717
7.05962 0.36408 3.34635 -0.010041 0.008562 -0.023515
7.89690 0.48228 4.46127 0.002629 -0.011246 0.009891
8.67597 12.95141 4.86633 0.018747 -0.010964 0.003791
5.60812 1.72833 1.95262 -0.002215 -0.003192 -0.010968
4.42730 2.46738 2.07428 0.031537 -0.006245 -0.010664
3.76924 2.87904 0.91799 0.004505 -0.003782 0.010616
4.26882 2.54789 13.12547 0.009856 -0.009634 0.006040
5.44579 1.80519 13.02773 -0.007459 -0.002887 0.006020
6.13462 1.40064 0.70027 -0.010834 0.016176 0.025081
12.08120 6.89107 10.96676 0.003738 0.023370 -0.005783
3.39172 8.55428 1.85711 0.010695 -0.006102 -0.006891
6.19258 2.16531 8.85570 -0.001167 -0.010812 -0.006584
8.42048 7.48380 12.33585 0.003435 -0.003283 -0.015219
13.38406 13.07392 4.38929 0.001542 0.002180 -0.005807
12.27010 1.06613 10.89109 0.006501 0.002520 0.000685
6.70805 5.66423 4.90135 0.005143 -0.028732 -0.010735
3.74303 9.71878 9.46396 -0.004985 -0.011155 0.004786
12.04184 5.06353 7.33643 0.013385 -0.003216 -0.009432
9.30600 10.61628 4.68437 0.014428 -0.003880 -0.034314
3.80337 11.18072 6.72689 0.005905 0.019303 -0.003912
12.20848 4.87941 12.13098 -0.007116 -0.008903 0.008630
12.53789 8.99458 10.08334 0.001868 -0.007254 0.006568
3.08882 6.31214 2.48903 0.002996 0.000098 0.001534
3.31883 10.54124 0.60456 0.010406 0.000488 0.005269
12.26099 11.52809 12.63355 0.005141 0.000404 0.029052
7.75152 1.06482 10.22694 -0.002340 0.005491 0.005101
4.82209 3.84112 7.96799 0.007847 0.009501 0.011430
9.76969 5.79030 13.27666 -0.004497 -0.005273 -0.007562
6.52233 8.46216 11.33840 0.007656 0.002913 0.000890
10.91512 2.79590 2.60054 -0.005217 -0.003796 -0.021022
11.94039 11.34603 5.04655 -0.000256 0.008909 -0.006995
1.50694 1.25677 4.57096 -0.003857 -0.005407 0.003689
10.34376 13.37860 10.30653 0.008229 0.004827 -0.001529
2.29037 3.68400 10.97689 0.002398 0.001822 0.001741
1.22116 1.00534 10.83005 -0.024310 -0.005343 -0.011536
4.69475 4.46459 5.11770 0.009429 0.008240 -0.000528
8.17790 7.46996 4.89051 -0.004156 0.000944 0.005177
2.00554 8.14665 9.14949 0.021687 -0.000014 -0.008807
5.91076 10.65602 9.36077 -0.007692 -0.007902 -0.001514
6.24758 1.44729 3.14847 0.000919 -0.007002 -0.020940
10.53169 5.69373 9.01776 -0.005666 0.007547 0.003556
13.03477 4.92978 5.20546 -0.001909 -0.001563 -0.005607
8.77673 10.91817 6.95167 0.007149 -0.012561 0.000423
10.24128 9.73162 2.73023 0.000228 -0.002604 0.008476
1.35704 9.93885 11.91621 -0.002579 -0.001674 -0.004242
1.05555 5.30786 0.50675 0.002082 -0.003901 0.010016
5.23162 10.42151 2.41749 0.008735 0.008385 -0.002961
5.40202 11.69297 4.54647 0.007008 0.003923 0.000476
2.21729 9.31123 6.20618 -0.004083 -0.001254 -0.005664
2.06003 8.02904 4.08089 -0.002063 0.000377 -0.003971
6.51660 11.65011 6.72443 -0.001426 0.002534 -0.000799
7.53242 0.10564 7.74237 0.006288 -0.009858 -0.001491
3.61830 1.74338 8.50559 0.003082 -0.001752 0.000545
2.59520 13.23422 7.49214 0.005174 0.013824 0.001867
5.40318 6.22440 9.65295 0.007784 0.002136 -0.001145
8.92917 3.32898 11.88858 -0.011307 0.006063 -0.004392
10.28147 7.75222 0.77471 -0.000486 0.005933 -0.003469
12.01930 9.49586 0.85737 -0.002863 -0.002312 0.003139
10.17740 11.51723 11.00571 0.004758 0.001852 -0.007721
8.44587 9.76363 10.88672 0.007259 0.003648 -0.003650
1.24890 11.88750 0.10564 0.008948 -0.003968 -0.004759
1.80861 12.58047 2.42624 0.002859 -0.000193 -0.002799
11.07459 13.13541 3.23833 0.007547 -0.003406 -0.008760
10.51702 12.34254 0.96467 0.006084 0.003240 -0.001427
1.47172 1.83343 7.59784 -0.004992 -0.005279 -0.001750
10.91655 12.29103 7.70152 -0.008598 -0.004981 -0.001367
9.79337 1.12736 11.92638 0.000062 -0.000434 -0.003882
9.14484 1.91242 0.69509 0.000436 -0.001381 -0.008039
13.26914 2.69058 1.63626 -0.001352 0.001271 -0.000011
0.47234 1.85893 12.88124 0.008945 0.000633 0.001473
8.94458 4.09911 1.17449 -0.000186 0.000159 -0.005757
7.03707 5.28227 2.22937 0.009488 -0.006022 0.004700
8.49003 4.16485 6.11998 0.001581 -0.000325 -0.001747
10.38413 2.92785 5.05491 0.004425 -0.001887 0.004395
7.24464 9.14576 7.21324 -0.002130 -0.002630 0.001044
3.12886 6.19256 7.16777 0.000845 -0.004164 -0.004743
1.09638 10.19866 9.27669 0.002067 0.007360 0.002169
13.41114 12.20059 9.92149 0.010471 -0.007689 0.002019
3.57853 0.31610 11.51722 0.003306 -0.007675 -0.000668
4.74117 11.73033 11.01063 -0.012478 0.007874 -0.001978
13.25489 3.37948 11.20392 -0.000837 -0.000817 0.003521
11.51546 3.44887 9.42506 -0.012907 -0.003573 0.010523
1.16723 5.02402 6.90111 -0.002107 -0.006771 0.005178
2.91612 4.38973 8.53141 0.006781 -0.001410 -0.006421
11.81761 7.32734 3.72568 -0.000482 -0.007049 0.003399
9.74194 8.45899 8.23127 0.002381 -0.005393 -0.006949
7.79729 10.69364 2.46700 -0.006927 0.013765 -0.001519
6.39176 12.60283 1.73843 0.002911 0.002771 0.004445
7.89179 1.41963 5.01298 0.001148 0.015842 0.008291
9.30485 13.03922 5.75051 -0.011490 0.005221 -0.009574
4.05952 2.72530 3.06811 -0.000873 0.004439 0.012887
2.85757 3.47178 1.00913 -0.002582 0.000167 0.003480
5.84637 1.52182 12.05379 -0.009815 -0.001983 0.009251
7.06629 0.84406 0.60850 0.000833 -0.003393 0.000052
11.29958 6.63231 10.35552 0.005016 -0.001117 0.003474
3.73734 2.87131 12.23269 -0.004956 0.000545 0.000291
-----------------------------------------------------------------------------------
total drift: -0.016329 -0.027808 0.044653
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6467804746 eV
energy without entropy= -1428.6952308818 energy(sigma->0) = -1428.66293061
d Force = 0.4844962E-03[ 0.378E-03, 0.591E-03] d Energy = 0.5295325E-03-0.450E-04
d Force =-0.3286477E+00[-0.329E+00,-0.329E+00] d Ewald =-0.3286476E+00-0.146E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000530 1 .order -0.000484 -0.000591 -0.000378
(g-gl).g = 0.265E-02 g.g = 0.456E-02 gl.gl = 0.382E-02
g(Force) = 0.456E-02 g(Stress)= 0.000E+00 ortho =-0.717E-03
gamma = 0.69489
trial = 0.14557
opt step = 0.23136 (harmonic = 0.40474) maximal distance =0.00143262
next E = -1428.646901 (d E = -0.00065)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1443434E-03 (-0.3609628E-02)
number of electron 692.0000096 magnetization
augmentation part 29.5060016 magnetization
free energy = -0.142864692507E+04 energy without entropy= -0.142869537630E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6045849E-04 (-0.7795557E-04)
number of electron 692.0000096 magnetization
augmentation part 29.5061049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
0.9756
free energy = -0.142864698552E+04 energy without entropy= -0.142869540740E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.4382135E-05 (-0.1907268E-05)
number of electron 692.0000096 magnetization
augmentation part 29.5061049 magnetization
free energy = -0.142864698114E+04 energy without entropy= -0.142869539868E+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 -55.2476 3 -55.2647 4 -57.1725 5 -55.1106
6 -55.3143 7 -55.3312 8 -55.2164 9 -57.2562 10 -57.2745
11 -55.3652 12 -54.4505 13 -54.3299 14 -55.8794 15 -54.3826
16 -54.4994 17 -55.6867 18 -54.2667 19 -54.3677 20 -55.4110
21 -54.4205 22 -54.2606 23 -57.4327 24 -55.5424 25 -55.5373
26 -57.4732 27 -55.4392 28 -55.5459 29 -55.5153 30 -55.3623
31 -57.4141 32 -57.4535 33 -55.3258 34 -54.1350 35 -54.0835
36 -55.4448 37 -53.8948 38 -54.1544 39 -55.5873 40 -54.1548
41 -54.3229 42 -55.2714 43 -54.2853 44 -54.1454 45 -57.3206
46 -55.3487 47 -55.4288 48 -57.3138 49 -55.2975 50 -55.4990
51 -55.2719 52 -55.2173 53 -56.9568 54 -57.5096 55 -55.3838
56 -54.2157 57 -54.3052 58 -55.7131 59 -54.1885 60 -54.2846
61 -55.9903 62 -54.4001 63 -54.5728 64 -55.4148 65 -54.6745
66 -54.5165 67 -57.2314 68 -55.4052 69 -55.4004 70 -57.2892
71 -55.2398 72 -55.3428 73 -55.3954 74 -55.3254 75 -57.3336
76 -57.1762 77 -55.3211 78 -54.1859 79 -54.2387 80 -55.7601
81 -54.1478 82 -54.1981 83 -56.4674 84 -55.0537 85 -55.0447
86 -56.0607 87 -55.1964 88 -54.6350 89 -57.8850 90 -55.6148
91 -55.6196 92 -57.7312 93 -55.4263 94 -55.4544 95 -55.4366
96 -55.4149 97 -57.3584 98 -57.3070 99 -55.4532 100 -54.5547
101 -54.4397 102 -55.8770 103 -54.3256 104 -54.5317 105 -55.4717
106 -53.8005 107 -53.8622 108 -53.6582 109 -53.9875 110 -54.0594
111 -70.2733 112 -70.6360 113 -70.9142 114 -70.8776 115 -70.6999
116 -70.5753 117 -70.6039 118 -70.7017 119 -71.1980 120 -70.8058
121 -77.2669 122 -75.8448 123 -75.8184 124 -75.9579 125 -76.0102
126 -76.8730 127 -76.1056 128 -76.1952 129 -76.1551 130 -76.1583
131 -77.3056 132 -76.0980 133 -75.9503 134 -75.5386 135 -75.7677
136 -77.1939 137 -75.8621 138 -76.0224 139 -76.0168 140 -75.8844
141 -77.1392 142 -76.7046 143 -76.4568 144 -76.0703 145 -75.9981
146 -37.9663 147 -38.1258 148 -37.6376 149 -37.6404 150 -37.7619
151 -37.7799 152 -37.4760 153 -37.5216 154 -37.7567 155 -37.6584
156 -38.4114 157 -38.2205 158 -37.2920 159 -37.4151 160 -36.9740
161 -37.2934 162 -37.3441 163 -37.4348 164 -37.5850 165 -37.4510
166 -38.3005 167 -38.1370 168 -37.2470 169 -37.7241 170 -37.4162
171 -37.4459 172 -37.6370 173 -37.7288 174 -38.0336 175 -37.8692
176 -38.1788 177 -38.2728 178 -37.2775 179 -37.6854 180 -37.3801
181 -37.2064 182 -37.8927 183 -38.1235 184 -38.1943 185 -37.7520
186 -38.3391 187 -38.3692 188 -37.7123 189 -37.7521 190 -37.6149
191 -37.8200 192 -36.8943 193 -37.0571 194 -37.3357 195 -37.5811
196 -39.8460 197 -36.8120
E-fermi : -0.4015 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9959 2.00000
2 -22.6654 2.00000
3 -22.6584 2.00000
4 -22.6294 2.00000
5 -22.6131 2.00000
6 -22.5784 2.00000
7 -22.5528 2.00000
8 -22.5379 2.00000
9 -22.4739 2.00000
10 -22.4466 2.00000
11 -22.4097 2.00000
12 -22.3974 2.00000
13 -22.3495 2.00000
14 -22.2906 2.00000
15 -22.2255 2.00000
16 -22.1052 2.00000
17 -22.0906 2.00000
18 -21.9820 2.00000
19 -21.9353 2.00000
20 -21.9042 2.00000
21 -21.8803 2.00000
22 -21.8639 2.00000
23 -21.7967 2.00000
24 -21.7413 2.00000
25 -21.5071 2.00000
26 -20.2794 2.00000
27 -19.9569 2.00000
28 -19.8894 2.00000
29 -19.8779 2.00000
30 -19.7760 2.00000
31 -19.7476 2.00000
32 -19.7338 2.00000
33 -19.6915 2.00000
34 -19.6493 2.00000
35 -19.3832 2.00000
36 -18.1683 2.00000
37 -18.1064 2.00000
38 -17.9793 2.00000
39 -17.9326 2.00000
40 -17.7611 2.00000
41 -17.2854 2.00000
42 -17.1330 2.00000
43 -17.1176 2.00000
44 -16.9777 2.00000
45 -16.9079 2.00000
46 -16.8504 2.00000
47 -16.7641 2.00000
48 -16.6892 2.00000
49 -16.5930 2.00000
50 -16.4026 2.00000
51 -16.0243 2.00000
52 -15.9574 2.00000
53 -15.8608 2.00000
54 -15.7558 2.00000
55 -15.6288 2.00000
56 -15.3677 2.00000
57 -15.2787 2.00000
58 -15.2577 2.00000
59 -15.0715 2.00000
60 -15.0167 2.00000
61 -14.9968 2.00000
62 -14.7849 2.00000
63 -14.7537 2.00000
64 -14.7246 2.00000
65 -14.4242 2.00000
66 -14.3386 2.00000
67 -14.2886 2.00000
68 -14.2260 2.00000
69 -14.1974 2.00000
70 -14.1775 2.00000
71 -14.0903 2.00000
72 -14.0298 2.00000
73 -13.9919 2.00000
74 -13.9696 2.00000
75 -13.9278 2.00000
76 -13.8688 2.00000
77 -13.7138 2.00000
78 -13.6451 2.00000
79 -13.4933 2.00000
80 -13.3864 2.00000
81 -13.0453 2.00000
82 -12.9239 2.00000
83 -12.8899 2.00000
84 -12.7951 2.00000
85 -12.6637 2.00000
86 -12.5732 2.00000
87 -12.5523 2.00000
88 -12.5080 2.00000
89 -12.4504 2.00000
90 -12.2907 2.00000
91 -12.1757 2.00000
92 -12.0053 2.00000
93 -11.9742 2.00000
94 -11.7507 2.00000
95 -11.7022 2.00000
96 -11.6225 2.00000
97 -11.4667 2.00000
98 -11.4521 2.00000
99 -11.3224 2.00000
100 -11.2125 2.00000
101 -11.1692 2.00000
102 -11.0707 2.00000
103 -11.0443 2.00000
104 -10.9938 2.00000
105 -10.9824 2.00000
106 -10.8982 2.00000
107 -10.8333 2.00000
108 -10.6924 2.00000
109 -10.6559 2.00000
110 -10.5722 2.00000
111 -10.5503 2.00000
112 -10.5335 2.00000
113 -10.4238 2.00000
114 -10.3812 2.00000
115 -10.3429 2.00000
116 -10.2703 2.00000
117 -10.2671 2.00000
118 -10.2064 2.00000
119 -10.1853 2.00000
120 -10.1110 2.00000
121 -10.0556 2.00000
122 -10.0068 2.00000
123 -9.9194 2.00000
124 -9.8008 2.00000
125 -9.7121 2.00000
126 -9.5753 2.00000
127 -9.4736 2.00000
128 -9.4174 2.00000
129 -9.3281 2.00000
130 -9.2182 2.00000
131 -9.1730 2.00000
132 -9.1158 2.00000
133 -9.0987 2.00000
134 -9.0429 2.00000
135 -8.9533 2.00000
136 -8.8608 2.00000
137 -8.8169 2.00000
138 -8.7989 2.00000
139 -8.7873 2.00000
140 -8.7100 2.00000
141 -8.7010 2.00000
142 -8.4659 2.00000
143 -8.3994 2.00000
144 -8.3533 2.00000
145 -8.2839 2.00000
146 -8.1437 2.00000
147 -8.1091 2.00000
148 -8.0829 2.00000
149 -8.0126 2.00000
150 -7.9029 2.00000
151 -7.8668 2.00000
152 -7.8484 2.00000
153 -7.8000 2.00000
154 -7.7814 2.00000
155 -7.7122 2.00000
156 -7.6748 2.00000
157 -7.6274 2.00000
158 -7.5753 2.00000
159 -7.5309 2.00000
160 -7.4264 2.00000
161 -7.3937 2.00000
162 -7.3448 2.00000
163 -7.2984 2.00000
164 -7.2155 2.00000
165 -7.1948 2.00000
166 -7.1582 2.00000
167 -7.1443 2.00000
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169 -7.1181 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 -3804.46352 176.15948 -2942.36921 -164.03848 2241.08110 1151.50529
Hartree 6032.10254 9718.86666 6537.49546 -296.23726 1143.02372 228.86499
E(xc) -2772.61891 -2774.19512 -2771.99539 1.02610 5.74939 4.94447
Local -10862.20733-18615.34012-12281.33388 487.70078 -3313.91192 -1299.37104
n-local -1259.61566 -1258.59344 -1257.93717 -8.24126 0.19386 -5.23370
augment 137.11445 139.37690 140.79285 -0.36767 2.30839 0.19273
Kinetic 11613.29476 11701.24260 11660.41050 -17.65977 -79.75973 -76.46071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5792921 -16.6686633 -19.1224484 2.1824542 -1.3151999 4.4420208
in kB -13.4214880 -10.8710379 -12.4713576 1.4233620 -0.8577525 2.8970155
external PRESSURE = -12.2546278 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.192E+01 0.148E+02 -.592E+02 0.147E+01 -.146E+02 0.649E+02 0.450E+00 -.214E+00 -.569E+01 0.326E-03 0.175E-04 0.699E-04
-.377E+02 0.289E+02 -.381E+02 0.417E+02 -.316E+02 0.413E+02 -.399E+01 0.268E+01 -.317E+01 0.154E-03 0.230E-03 0.103E-04
-.402E+02 -.252E+02 -.916E+01 0.449E+02 0.288E+02 0.925E+01 -.472E+01 -.360E+01 -.867E-01 -.233E-03 -.150E-03 0.151E-03
0.554E+02 0.320E+02 0.177E+02 -.603E+02 -.354E+02 -.178E+02 0.486E+01 0.337E+01 0.838E-01 0.179E-03 0.319E-04 0.956E-04
0.416E+02 0.311E+02 0.382E+02 -.448E+02 -.355E+02 -.406E+02 0.324E+01 0.444E+01 0.241E+01 0.510E-03 -.205E-04 -.293E-04
0.479E+02 0.296E+02 0.110E+02 -.537E+02 -.297E+02 -.118E+02 0.588E+01 0.635E-02 0.829E+00 0.205E-03 0.179E-03 -.547E-04
-.458E+02 -.332E+02 -.480E+02 0.486E+02 0.374E+02 0.508E+02 -.283E+01 -.427E+01 -.277E+01 -.353E-04 -.180E-03 -.298E-03
-.680E+02 -.649E+01 -.528E+02 0.737E+02 0.581E+01 0.543E+02 -.575E+01 0.685E+00 -.153E+01 -.255E-03 0.190E-03 0.253E-04
0.505E+01 -.265E+02 -.581E+02 -.668E+01 0.282E+02 0.633E+02 0.163E+01 -.168E+01 -.519E+01 -.483E-04 0.169E-03 0.150E-03
0.730E+02 0.112E+02 -.650E+00 -.787E+02 -.120E+02 0.183E+01 0.573E+01 0.772E+00 -.117E+01 0.812E-04 0.689E-04 -.146E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.704E+02 -.149E+01 -.250E+01 0.515E+01 0.583E-04 0.568E-03 0.172E-03
-.410E+02 -.184E+02 0.150E+02 0.467E+02 0.195E+02 -.161E+02 -.576E+01 -.106E+01 0.104E+01 0.223E-03 0.590E-03 0.713E-03
-.405E+02 0.216E+02 0.638E+02 0.428E+02 -.230E+02 -.690E+02 -.231E+01 0.134E+01 0.526E+01 0.365E-03 0.177E-03 -.171E-03
0.240E+02 -.179E+02 -.566E+02 -.264E+02 0.192E+02 0.619E+02 0.239E+01 -.138E+01 -.522E+01 -.252E-03 0.136E-03 0.108E-03
0.231E+02 0.500E+02 0.553E+02 -.232E+02 -.550E+02 -.583E+02 0.939E-01 0.504E+01 0.298E+01 -.253E-03 -.266E-03 -.215E-03
0.381E+02 0.214E+02 0.617E+02 -.417E+02 -.220E+02 -.664E+02 0.352E+01 0.604E+00 0.464E+01 -.478E-03 -.630E-03 -.163E-03
-.841E+00 -.467E+02 -.372E+02 0.783E+00 0.518E+02 0.401E+02 0.599E-01 -.508E+01 -.294E+01 -.345E-03 0.281E-03 0.217E-03
-.272E+02 -.337E+02 -.467E+02 0.305E+02 0.342E+02 0.514E+02 -.332E+01 -.456E+00 -.478E+01 0.130E-03 0.107E-03 0.101E-03
0.375E+02 -.163E+02 -.443E+02 -.395E+02 0.177E+02 0.497E+02 0.198E+01 -.142E+01 -.537E+01 -.105E-02 -.124E-03 -.276E-03
0.443E+02 -.303E+02 -.177E+02 -.491E+02 0.335E+02 0.183E+02 0.479E+01 -.314E+01 -.506E+00 -.483E-03 0.191E-03 -.746E-03
-.133E+02 0.260E+02 0.250E+02 0.154E+02 -.276E+02 -.301E+02 -.212E+01 0.154E+01 0.510E+01 0.294E-03 0.393E-03 -.147E-03
-.393E+02 0.366E+02 0.212E+02 0.442E+02 -.395E+02 -.218E+02 -.492E+01 0.296E+01 0.550E+00 -.717E-04 0.999E-04 -.336E-03
0.551E+02 0.346E+01 0.311E+02 -.606E+02 -.534E+01 -.354E+02 0.556E+01 0.188E+01 0.431E+01 0.254E-04 0.353E-03 0.317E-03
0.106E+02 -.186E+02 0.165E+02 -.136E+02 0.204E+02 -.214E+02 0.297E+01 -.181E+01 0.483E+01 0.101E-03 0.620E-03 -.490E-03
-----------------------------------------------------------------------------------------------
0.109E+02 0.392E+01 0.595E+02 0.179E-12 -.874E-12 0.156E-11 -.109E+02 -.394E+01 -.595E+02 0.164E-01 -.312E-02 0.441E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62369 6.00501 11.88715 0.017184 -0.003957 0.003992
0.31188 6.71329 12.48900 -0.004215 0.011460 -0.005618
0.39605 7.98467 11.90261 -0.010004 0.003621 -0.006041
12.78711 8.09154 10.86992 -0.002331 -0.019075 -0.003095
1.31567 8.93436 12.33267 0.001702 -0.003238 -0.000737
2.12521 8.52932 13.38725 0.001995 -0.009272 0.003285
2.05128 7.25098 0.48870 -0.006560 -0.002443 0.002223
1.14960 6.29107 0.04557 -0.012393 -0.004724 -0.010642
2.89355 7.23382 1.71159 0.006313 0.001328 -0.002279
3.01413 9.36855 0.75464 -0.006843 0.009837 -0.013589
3.65526 9.14164 3.12481 -0.007925 0.000887 0.016748
4.59535 10.16092 3.26032 0.004071 0.005189 -0.000112
4.68703 10.87771 4.45490 -0.000650 0.006591 0.002019
3.83199 10.55350 5.50630 0.005019 0.004415 0.004769
2.89475 9.52041 5.37760 -0.000834 0.009968 0.019609
2.80660 8.81521 4.19147 -0.009545 0.009833 0.025256
4.48322 12.35726 7.02456 0.006018 -0.013918 -0.002248
5.87174 12.45703 7.06536 -0.000504 0.007618 0.008578
6.44985 0.04726 7.64504 -0.000615 0.006198 0.011211
5.63651 1.05412 8.16766 -0.011617 0.004933 -0.018765
4.24445 0.96206 8.08107 -0.012747 -0.007729 0.001333
3.67274 13.37961 7.50559 0.006148 -0.015440 -0.000733
7.17801 2.08098 9.87382 -0.005826 -0.013510 -0.004419
7.30024 3.45459 10.43297 0.003497 0.023431 0.007598
6.35174 4.26914 9.80605 0.000106 0.006172 0.001783
5.66799 3.46783 8.76959 0.013814 -0.019388 -0.012879
6.15623 5.60558 10.13886 -0.001744 0.008865 0.002855
7.02691 6.09339 11.10510 0.007955 -0.009642 -0.005863
7.99660 5.28722 11.70711 0.009316 0.002515 0.008904
8.15757 3.93718 11.41557 0.004565 0.007849 0.012739
8.85317 6.14631 12.55357 -0.023290 0.026933 -0.003369
7.22643 7.49088 11.57114 -0.002522 -0.011480 0.010965
9.27845 8.60546 12.52871 0.013626 -0.006954 -0.002280
10.26816 8.55598 0.04605 -0.000288 0.024848 0.009799
11.25469 9.53257 0.08300 0.016917 0.003306 -0.009808
11.23619 10.57952 12.63520 -0.013805 0.007672 0.001965
10.21426 10.67301 11.69088 0.007119 -0.009958 -0.013720
9.23828 9.68381 11.63000 -0.001159 0.001605 0.006064
12.58318 12.02631 0.41938 -0.002096 0.001504 -0.002220
0.45119 12.15169 0.79922 0.003361 0.009486 -0.001729
0.76758 12.55142 2.10332 -0.003574 -0.005863 0.001792
13.20594 12.85724 2.99118 -0.003631 0.003659 -0.005917
11.87278 12.83844 2.55781 -0.000338 -0.006418 -0.009721
11.55608 12.40878 1.28497 0.003339 0.003441 -0.005250
12.54928 12.38046 5.28486 0.009630 -0.014770 0.006339
12.60269 13.09810 6.56348 0.005088 0.012809 0.003403
0.18712 0.47896 6.49715 0.005784 0.001562 -0.012102
0.67314 0.52573 5.07369 -0.005747 -0.002681 0.001550
0.60597 1.17305 7.62927 0.001768 -0.009248 0.003796
13.30599 0.97184 8.77795 -0.004653 -0.006756 0.010761
12.14241 0.20732 8.75534 -0.004924 0.005168 0.002893
11.77814 12.95993 7.66812 -0.000201 0.004511 0.004857
11.44835 0.31273 10.05123 -0.001202 0.008314 0.006822
0.03904 1.49804 10.19181 -0.004815 0.005731 -0.006132
11.91078 1.48554 12.20682 -0.007095 -0.009670 -0.000952
10.56016 1.49961 12.60304 -0.006252 0.008525 0.008065
10.19328 1.94850 0.40039 0.003592 0.002289 0.011940
11.16409 2.41398 1.28919 0.002401 0.002051 0.005585
12.51050 2.37446 0.91813 -0.007539 -0.005262 -0.000710
12.88456 1.90189 13.13377 -0.004097 0.002029 -0.002339
9.76890 3.41359 3.05008 -0.000554 -0.008386 -0.005857
8.81875 4.06122 2.25302 -0.010744 0.012239 -0.000629
7.75564 4.74531 2.85074 -0.012009 -0.002241 0.005514
7.62960 4.78507 4.23834 0.010037 0.010616 -0.007617
8.57619 4.12035 5.03169 -0.020731 0.003560 0.000879
9.63323 3.43424 4.44651 -0.006409 0.009755 0.004207
5.39514 5.41177 5.40841 0.001287 0.007065 -0.006531
5.11862 6.55433 6.35489 -0.001334 -0.005589 -0.003321
6.22861 7.40820 6.34525 -0.008716 -0.007263 -0.008438
7.17694 6.91531 5.32352 0.002016 -0.015599 -0.017965
6.37125 8.49365 7.20591 0.000973 0.004151 0.001277
5.29910 8.70604 8.06049 0.008210 -0.003161 0.006449
4.14638 7.91901 8.02402 -0.005796 0.006614 0.003547
4.02404 6.81029 7.18228 -0.005565 0.007005 0.000191
3.14326 8.54732 8.93200 -0.008535 0.000348 0.010854
5.09967 9.81169 9.02735 -0.002873 -0.003175 -0.005096
3.03898 10.84280 9.99924 -0.010093 0.002884 -0.001419
1.67452 10.99978 9.73036 -0.008838 0.017094 0.009051
1.00988 12.17283 10.08152 -0.014469 0.000680 -0.004182
1.71637 13.25255 10.62040 0.007066 -0.023200 -0.003065
3.04668 13.05199 11.00424 0.004509 -0.006699 0.004442
3.70058 11.85241 10.72074 0.001578 -0.002361 0.001934
1.50883 3.63346 10.02077 -0.017247 -0.012517 -0.024935
0.10182 3.07365 10.19137 0.010091 -0.009731 0.002232
12.57139 3.60970 9.21315 0.005452 0.003947 -0.010268
12.96296 4.32500 8.13264 0.011875 0.010952 -0.005616
0.90028 4.54192 7.84204 -0.002956 -0.012406 -0.005047
1.86366 4.18285 8.72088 -0.012693 -0.002246 -0.006783
11.08009 5.90181 7.93667 0.007527 -0.017568 0.002818
10.87251 7.03079 7.02441 -0.002896 0.003608 -0.005860
11.51265 6.74612 5.80918 -0.002680 0.006365 -0.007861
12.29331 5.49631 5.98871 -0.004748 -0.005266 0.018512
11.38729 7.57488 4.69673 -0.007938 0.003712 -0.008636
10.63092 8.72224 4.91463 0.001374 -0.004681 0.004612
10.11015 9.05232 6.16780 -0.001076 -0.007164 0.008122
10.19042 8.21401 7.26792 -0.001236 0.005777 0.003891
9.33220 10.30049 6.04609 -0.010752 0.014569 0.011673
10.09815 9.70850 3.93795 -0.004837 0.001837 0.008633
8.61990 11.73991 4.16444 -0.013639 0.003716 0.008714
7.82677 11.63382 3.01782 0.005435 0.010288 0.006437
7.04577 12.71333 2.60243 -0.006625 -0.006772 -0.007253
7.05979 0.36420 3.34637 -0.002895 0.005106 -0.016955
7.89719 0.48228 4.46147 -0.004276 -0.010727 0.000845
8.67608 12.95127 4.86646 0.020932 -0.008334 0.008926
5.60828 1.72843 1.95263 0.001806 -0.005607 -0.007074
4.42770 2.46743 2.07436 0.020397 0.002193 0.001342
3.76926 2.87911 0.91834 0.009396 -0.007046 0.004640
4.26866 2.54766 13.12571 0.001647 -0.005174 0.005081
5.44550 1.80501 13.02776 -0.006099 -0.004225 0.010346
6.13446 1.40062 0.70038 -0.002449 0.011245 0.016729
12.08135 6.89090 10.96682 0.005337 0.014657 0.000142
3.39172 8.55438 1.85715 0.012887 -0.003194 -0.001267
6.19274 2.16543 8.85582 -0.000774 -0.008306 -0.006027
8.42054 7.48388 12.33582 0.006985 0.001122 -0.013910
13.38402 13.07386 4.38924 0.000309 0.001227 -0.003292
12.26997 1.06624 10.89096 0.002259 0.001202 0.000108
6.70790 5.66417 4.90128 0.003756 -0.022406 -0.008092
3.74286 9.71859 9.46379 -0.007341 -0.007460 0.007680
12.04179 5.06336 7.33638 0.014010 -0.005204 -0.006271
9.30602 10.61614 4.68439 0.013101 -0.002764 -0.027795
3.80353 11.18086 6.72713 0.003981 0.013180 -0.009510
12.20864 4.87919 12.13124 -0.005955 -0.007997 0.009354
12.53805 8.99424 10.08335 0.003425 -0.009973 0.007893
3.08880 6.31231 2.48936 0.002770 0.002483 0.001891
3.31889 10.54126 0.60444 0.010033 -0.001752 0.005265
12.26128 11.52832 12.63347 0.001613 -0.004410 0.026289
7.75127 1.06480 10.22738 -0.004127 0.006384 0.006841
4.82242 3.84124 7.96776 0.008950 0.009924 0.010089
9.76978 5.79049 13.27676 -0.003563 -0.004635 -0.006723
6.52265 8.46243 11.33820 0.009624 0.001386 -0.000062
10.91499 2.79594 2.60038 -0.005329 -0.003409 -0.019231
11.94031 11.34591 5.04651 0.001090 0.011671 -0.006285
1.50692 1.25662 4.57093 -0.001992 -0.004386 0.003430
10.34345 13.37873 10.30637 0.013225 0.008656 -0.003509
2.29067 3.68360 10.97637 0.015526 0.000673 0.014070
1.22091 1.00528 10.83015 -0.022087 -0.012173 -0.012171
4.69460 4.46459 5.11752 0.009182 0.010618 0.000031
8.17795 7.46993 4.89059 -0.007711 -0.001530 0.006721
2.00535 8.14649 9.14943 0.022009 0.000312 -0.008828
5.91050 10.65600 9.36065 -0.008661 -0.007197 -0.001981
6.24797 1.44750 3.14848 0.000481 -0.005695 -0.021878
10.53177 5.69362 9.01785 -0.004868 0.006823 0.003572
13.03457 4.92957 5.20544 -0.001493 -0.003564 -0.006791
8.77677 10.91807 6.95185 0.009188 -0.014779 -0.003056
10.24120 9.73158 2.73033 0.000728 -0.003352 0.006405
1.35710 9.93867 11.91611 -0.002141 -0.004590 -0.002560
1.05556 5.30788 0.50725 0.002346 -0.001654 0.009212
5.23173 10.42166 2.41766 0.008897 0.008743 -0.002984
5.40216 11.69309 4.54669 0.003094 -0.000088 0.000861
2.21706 9.31151 6.20621 0.000195 0.000686 -0.010064
2.05989 8.02947 4.08086 -0.004375 -0.001472 -0.003546
6.51677 11.65008 6.72456 -0.003121 0.005096 0.000437
7.53261 0.10575 7.74250 0.005876 -0.010582 -0.001757
3.61854 1.74362 8.50553 0.002177 -0.000745 0.001241
2.59532 13.23434 7.49222 0.004766 0.014367 0.002031
5.40350 6.22444 9.65270 0.006188 0.004170 -0.002358
8.92889 3.32918 11.88899 -0.007952 0.003448 -0.002272
10.28141 7.75259 0.77482 -0.000319 0.005822 -0.002888
12.01928 9.49625 0.85749 -0.003222 -0.002003 0.002719
10.17789 11.51710 11.00514 0.005350 0.001877 -0.007538
8.44640 9.76352 10.88615 0.008288 0.003544 -0.003015
1.24919 11.88747 0.10566 0.006025 -0.002990 -0.001992
1.80866 12.58039 2.42640 0.001746 -0.000304 -0.003161
11.07459 13.13542 3.23818 0.007769 -0.003395 -0.009031
10.51717 12.34269 0.96440 0.006569 0.003373 -0.001325
1.47176 1.83324 7.59779 -0.005160 -0.005162 -0.001483
10.91635 12.29114 7.70141 -0.005923 -0.002628 -0.001330
9.79312 1.12755 11.92621 -0.000076 -0.000655 -0.003856
9.14461 1.91252 0.69504 0.002577 -0.001307 -0.008710
13.26905 2.69052 1.63617 -0.003126 0.000627 -0.001005
0.47215 1.85888 12.88110 0.008241 0.000522 0.001903
8.94439 4.09916 1.17428 -0.000927 0.000288 -0.002487
7.03689 5.28234 2.22934 0.008303 -0.005267 0.003686
8.48993 4.16490 6.11989 0.000939 0.000198 -0.002237
10.38407 2.92788 5.05480 0.002963 -0.000867 0.004378
7.24442 9.14561 7.21314 0.001531 0.000314 0.001180
3.12861 6.19260 7.16766 0.002083 -0.003307 -0.004776
1.09613 10.19850 9.27669 0.002110 0.008439 0.002676
13.41096 12.20055 9.92152 0.008101 -0.007738 0.001797
3.57836 0.31593 11.51721 0.004336 -0.005101 0.000649
4.74099 11.73016 11.01051 -0.012566 0.008444 -0.001666
13.25523 3.37952 11.20388 -0.001350 -0.000984 0.005076
11.51552 3.44902 9.42529 -0.009908 -0.003175 0.009933
1.16717 5.02373 6.90086 -0.002047 -0.006345 0.003989
2.91623 4.38935 8.53094 0.004231 -0.002013 -0.006502
11.81750 7.32729 3.72570 -0.000149 -0.007635 0.002759
9.74202 8.45881 8.23129 0.000214 -0.004195 -0.002048
7.79732 10.69360 2.46712 -0.006885 0.014648 -0.001116
6.39198 12.60300 1.73855 0.001576 0.001781 0.001948
7.89213 1.41967 5.01310 0.001677 0.015607 0.008880
9.30497 13.03907 5.75067 -0.011919 0.004989 -0.010162
4.05995 2.72568 3.06843 0.003309 0.001697 0.005083
2.85769 3.47193 1.00953 -0.003033 0.000463 0.004223
5.84592 1.52160 12.05380 -0.009410 -0.002704 0.008931
7.06627 0.84393 0.60830 -0.004629 -0.000178 0.001741
11.29982 6.63191 10.35561 0.004376 -0.000267 0.002503
3.73689 2.87106 12.23296 -0.002835 -0.000866 0.003208
-----------------------------------------------------------------------------------
total drift: -0.027235 -0.027809 0.028761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6469811423 eV
energy without entropy= -1428.6953986811 energy(sigma->0) = -1428.66312032
d Force = 0.1936835E-03[ 0.164E-03, 0.223E-03] d Energy = 0.2006677E-03-0.698E-05
d Force =-0.1935726E+00[-0.194E+00,-0.194E+00] d Ewald =-0.1935731E+00 0.518E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6192241E-04 (-0.1428712E-01)
number of electron 692.0000095 magnetization
augmentation part 29.5056853 magnetization
free energy = -0.142864692360E+04 energy without entropy= -0.142869524031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2275876E-03 (-0.2990441E-03)
number of electron 692.0000095 magnetization
augmentation part 29.5059084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0042
1.0042
free energy = -0.142864715119E+04 energy without entropy= -0.142869546342E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.1630763E-04 (-0.8683765E-05)
number of electron 692.0000095 magnetization
augmentation part 29.5058509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
0.9814 2.0290
free energy = -0.142864713488E+04 energy without entropy= -0.142869541875E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.4312096E-06 (-0.3774788E-05)
number of electron 692.0000095 magnetization
augmentation part 29.5058509 magnetization
free energy = -0.142864713445E+04 energy without entropy= -0.142869534007E+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 -55.3148 7 -55.3317 8 -55.2166 9 -57.2572 10 -57.2754
11 -55.3674 12 -54.4523 13 -54.3317 14 -55.8805 15 -54.3848
16 -54.5013 17 -55.6867 18 -54.2665 19 -54.3673 20 -55.4110
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36 -55.4451 37 -53.8952 38 -54.1549 39 -55.5864 40 -54.1538
41 -54.3219 42 -55.2704 43 -54.2845 44 -54.1445 45 -57.3201
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131 -77.3078 132 -76.0967 133 -75.9504 134 -75.5367 135 -75.7710
136 -77.1939 137 -75.8612 138 -76.0230 139 -76.0162 140 -75.8854
141 -77.1368 142 -76.7044 143 -76.4562 144 -76.0693 145 -75.9979
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151 -37.7838 152 -37.4738 153 -37.5199 154 -37.7566 155 -37.6586
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161 -37.2928 162 -37.3407 163 -37.4335 164 -37.5842 165 -37.4497
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191 -37.8178 192 -36.8887 193 -37.0585 194 -37.3365 195 -37.5773
196 -39.8472 197 -36.8098
E-fermi : -0.4009 XC(G=0): -7.3469 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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0.004 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 -0.455 -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 -3805.82402 176.26649 -2940.72877 -163.55342 2241.07449 1152.34557
Hartree 6031.50234 9718.93425 6538.45511 -295.95491 1142.90859 229.30949
E(xc) -2772.61658 -2774.18998 -2771.98612 1.02720 5.74977 4.94579
Local -10860.38996-18615.47355-12283.87237 486.95222 -3313.75207 -1300.59142
n-local -1259.60720 -1258.57937 -1257.93310 -8.23873 0.19447 -5.24242
augment 137.11595 139.37421 140.78909 -0.36852 2.30836 0.19077
Kinetic 11613.35399 11701.19089 11660.31471 -17.69120 -79.77282 -76.49819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6510953 -16.6626730 -19.1470699 2.1726515 -1.2892069 4.4595918
in kB -13.4683169 -10.8671311 -12.4874154 1.4169688 -0.8408003 2.9084751
external PRESSURE = -12.2742878 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.508E+02 -.122E+02 -.782E+02 0.543E+02 0.133E+02 0.805E+02 -.349E+01 -.118E+01 -.228E+01 0.621E-04 -.341E-02 0.136E-02
-.576E+02 0.721E+02 -.964E+02 0.581E+02 -.728E+02 0.970E+02 -.506E+00 0.659E+00 -.598E+00 0.117E-02 -.636E-03 0.107E-02
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-----------------------------------------------------------------------------------------------
0.110E+02 0.390E+01 0.595E+02 0.236E-12 0.789E-12 0.245E-12 -.110E+02 -.389E+01 -.595E+02 -.388E-01 -.346E-01 -.302E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62397 6.00455 11.88767 0.016545 0.002625 0.000110
0.31211 6.71304 12.48959 -0.010824 0.012797 -0.013147
0.39624 7.98434 11.90283 -0.009197 -0.001908 -0.001829
12.78731 8.09083 10.87019 -0.002848 -0.002307 -0.014389
1.31593 8.93393 12.33287 -0.001906 0.008382 -0.008448
2.12538 8.52921 13.38756 -0.001744 -0.009745 -0.003158
2.05130 7.25100 0.48904 0.001837 -0.001123 0.012687
1.14968 6.29112 0.04625 -0.013678 -0.014769 -0.009494
2.89362 7.23411 1.71213 0.002504 -0.004104 -0.007455
3.01412 9.36858 0.75461 -0.002407 0.015915 -0.011816
3.65520 9.14223 3.12502 -0.013793 -0.005593 0.012799
4.59537 10.16135 3.26053 0.003806 0.004316 0.001449
4.68686 10.87789 4.45533 0.016803 0.017983 -0.011273
3.83183 10.55363 5.50626 0.013542 0.024403 0.028820
2.89469 9.52111 5.37752 -0.024530 -0.005794 0.037938
2.80623 8.81587 4.19165 0.001528 0.011731 0.013022
4.48341 12.35739 7.02488 0.010557 -0.006321 -0.001127
5.87208 12.45722 7.06568 -0.003635 -0.001419 0.003546
6.45021 0.04731 7.64520 -0.001392 0.019356 0.018897
5.63704 1.05454 8.16808 -0.019096 -0.012933 -0.030763
4.24486 0.96247 8.08116 -0.008364 -0.012038 0.000284
3.67295 13.37996 7.50574 0.013725 -0.014686 0.000260
7.17791 2.08109 9.87441 -0.003107 -0.010124 -0.002622
7.30026 3.45492 10.43340 0.004293 0.021156 0.006228
6.35203 4.26962 9.80604 0.002480 -0.011389 -0.001489
5.66839 3.46812 8.76939 0.017420 -0.018280 -0.007314
6.15664 5.60580 10.13851 0.006415 0.021579 0.016722
7.02735 6.09378 11.10509 -0.003036 -0.017449 -0.015928
7.99667 5.28738 11.70732 0.010829 0.018063 0.014480
8.15752 3.93751 11.41615 -0.004265 0.003298 0.002833
8.85337 6.14666 12.55381 -0.028948 0.022622 -0.008922
7.22685 7.49120 11.57089 -0.006573 -0.009006 0.011381
9.27865 8.60579 12.52844 0.018727 -0.008733 0.001420
10.26825 8.55651 0.04605 -0.001578 0.027969 0.005951
11.25484 9.53323 0.08298 0.013808 -0.008633 -0.005650
11.23655 10.57962 12.63490 -0.006584 0.023400 -0.002575
10.21507 10.67309 11.69014 0.002962 -0.015302 -0.011059
9.23910 9.68380 11.62926 -0.005828 0.003341 0.006137
12.58357 12.02641 0.41900 -0.002341 0.005428 0.010056
0.45143 12.15163 0.79928 0.012002 0.008206 -0.007215
0.76766 12.55131 2.10346 -0.001461 -0.006725 0.000461
13.20593 12.85705 2.99117 -0.002913 0.005814 -0.006944
11.87287 12.83849 2.55758 -0.003011 -0.009036 -0.013119
11.55637 12.40888 1.28460 0.003139 0.004685 -0.003258
12.54904 12.38038 5.28477 0.008792 -0.019016 0.005003
12.60248 13.09809 6.56342 0.010225 0.012804 -0.004408
0.18712 0.47875 6.49693 0.002554 0.003908 -0.000686
0.67313 0.52555 5.07375 -0.008501 -0.006256 -0.004559
0.60586 1.17288 7.62916 -0.001272 -0.011935 0.008970
13.30584 0.97173 8.77812 -0.000809 -0.007307 -0.009326
12.14211 0.20734 8.75500 0.000636 0.015634 0.021501
11.77799 12.96018 7.66799 -0.012542 -0.009972 -0.002555
11.44794 0.31300 10.05090 -0.011060 0.003241 0.010114
0.03888 1.49797 10.19166 -0.004752 0.009276 0.000277
11.91037 1.48571 12.20654 -0.008174 -0.011242 -0.001647
10.55974 1.49974 12.60274 -0.005070 0.010882 0.012876
10.19294 1.94867 0.40023 -0.002500 -0.000886 0.006929
11.16369 2.41409 1.28902 0.007440 -0.000098 0.001778
12.51007 2.37440 0.91798 -0.000576 -0.005244 -0.002415
12.88412 1.90180 13.13353 -0.001310 0.004891 0.002411
9.76876 3.41354 3.04976 -0.012778 -0.000009 0.001700
8.81831 4.06135 2.25280 -0.003917 0.009126 -0.002905
7.75520 4.74546 2.85056 -0.007882 -0.005831 0.008354
7.62917 4.78519 4.23825 0.011323 0.008366 -0.016300
8.57573 4.12064 5.03143 -0.010135 -0.004745 0.005851
9.63293 3.43438 4.44638 -0.004975 0.010100 -0.003150
5.39470 5.41188 5.40832 0.004426 -0.003768 -0.015380
5.11828 6.55406 6.35451 -0.004019 0.011292 0.010734
6.22818 7.40833 6.34530 -0.004463 -0.024919 -0.023812
7.17678 6.91527 5.32345 0.003047 -0.013128 -0.016830
6.37096 8.49359 7.20576 -0.012402 0.004462 0.010561
5.29864 8.70598 8.06038 0.012213 -0.008396 0.000640
4.14589 7.91877 8.02383 0.002637 0.016451 0.007195
4.02368 6.81035 7.18205 -0.007000 -0.005349 -0.007021
3.14285 8.54711 8.93188 -0.008879 -0.005613 0.006767
5.09919 9.81156 9.02707 0.002155 -0.002796 -0.003912
3.03884 10.84242 9.99903 -0.030062 0.012547 -0.001378
1.67397 10.99966 9.73024 0.007550 0.007881 0.009005
1.00938 12.17264 10.08143 -0.011580 -0.006317 -0.006534
1.71597 13.25197 10.62025 0.012317 0.001266 0.006185
3.04643 13.05189 11.00416 -0.003904 -0.016720 -0.001824
3.70018 11.85225 10.72060 0.007156 -0.006952 0.000542
1.50948 3.63299 10.02044 -0.046556 -0.013365 -0.056096
0.10214 3.07361 10.19136 0.011139 -0.011296 -0.002496
12.57169 3.60972 9.21331 -0.001216 0.006101 -0.012512
12.96314 4.32483 8.13252 0.000850 0.008777 -0.002690
0.90009 4.54154 7.84150 0.011529 -0.014667 0.004816
1.86372 4.18225 8.72025 -0.010650 0.003381 -0.011908
11.08017 5.90145 7.93676 0.005346 -0.012611 0.000436
10.87250 7.03054 7.02445 -0.002109 0.000450 -0.001600
11.51266 6.74573 5.80928 -0.007071 0.015438 -0.012214
12.29314 5.49594 5.98878 -0.006142 -0.002758 0.016275
11.38711 7.57463 4.69678 -0.007517 0.003267 -0.005523
10.63080 8.72209 4.91464 0.005317 -0.012644 0.012644
10.11021 9.05195 6.16802 -0.005022 0.000339 0.003906
10.19040 8.21375 7.26822 0.005372 0.001634 -0.010187
9.33223 10.30025 6.04625 -0.011994 0.015555 0.017842
10.09810 9.70829 3.93812 -0.005929 0.003483 0.007658
8.62003 11.73980 4.16497 -0.022287 -0.004847 -0.011592
7.82678 11.63384 3.01799 0.015748 0.004529 0.017099
7.04613 12.71332 2.60255 -0.009829 0.004953 -0.002693
7.06013 0.36444 3.34641 0.010155 0.001005 -0.003170
7.89778 0.48227 4.46187 -0.018422 -0.011282 -0.016098
8.67629 12.95099 4.86671 0.024856 -0.000139 0.018139
5.60861 1.72863 1.95264 0.012351 -0.012540 0.004038
4.42851 2.46754 2.07453 -0.007637 0.019473 0.025520
3.76930 2.87925 0.91904 0.017464 -0.013331 -0.006383
4.26836 2.54722 13.12619 -0.014142 0.005927 0.002040
5.44493 1.80465 13.02782 0.001368 -0.007023 0.018473
6.13415 1.40057 0.70062 0.016214 0.000581 -0.005502
12.08165 6.89056 10.96694 0.006698 -0.001205 0.011490
3.39171 8.55458 1.85723 0.017456 0.002887 0.010789
6.19308 2.16565 8.85607 0.000072 -0.001971 -0.004386
8.42067 7.48406 12.33575 0.014165 0.010456 -0.010680
13.38393 13.07373 4.38915 -0.001879 -0.000035 0.002255
12.26971 1.06646 10.89070 -0.005211 -0.003077 -0.002009
6.70759 5.66404 4.90114 0.002139 -0.007666 -0.001753
3.74252 9.71823 9.46345 -0.009605 0.001868 0.014920
12.04170 5.06303 7.33628 0.015637 -0.008588 0.000633
9.30605 10.61587 4.68444 0.010592 -0.000608 -0.014955
3.80386 11.18113 6.72761 -0.001385 -0.000046 -0.023857
12.20898 4.87875 12.13176 -0.007693 -0.006381 0.007395
12.53836 8.99357 10.08336 0.004385 -0.014863 0.015073
3.08876 6.31264 2.49004 0.003517 0.004345 -0.000110
3.31900 10.54130 0.60422 0.008128 -0.006886 0.006344
12.26185 11.52878 12.63330 -0.008173 -0.017209 0.015792
7.75077 1.06475 10.22825 -0.004040 0.009690 0.004682
4.82308 3.84148 7.96731 0.007342 0.008886 0.011316
9.76996 5.79088 13.27696 -0.000756 -0.005128 -0.004851
6.52328 8.46295 11.33782 0.009642 -0.003464 0.001033
10.91472 2.79602 2.60005 -0.005332 -0.002811 -0.013631
11.94015 11.34568 5.04644 0.004524 0.018130 -0.004862
1.50687 1.25633 4.57086 0.001245 -0.000620 0.003098
10.34283 13.37898 10.30605 0.028738 0.014221 -0.005750
2.29128 3.68279 10.97533 0.040616 0.005395 0.047176
1.22041 1.00517 10.83033 -0.014877 -0.026656 -0.015385
4.69431 4.46460 5.11716 0.009689 0.013296 0.003371
8.17804 7.46988 4.89076 -0.018616 -0.007367 0.009346
2.00498 8.14616 9.14932 0.021461 0.001785 -0.007130
5.90998 10.65595 9.36040 -0.010305 -0.009558 -0.002489
6.24875 1.44792 3.14850 -0.002092 -0.006964 -0.025458
10.53194 5.69340 9.01801 -0.004528 0.006362 0.003084
13.03417 4.92914 5.20540 0.003224 -0.004978 -0.009462
8.77685 10.91787 6.95220 0.013143 -0.019423 -0.013236
10.24103 9.73149 2.73052 0.003141 -0.004403 0.000798
1.35721 9.93832 11.91593 -0.001539 -0.010772 0.000788
1.05558 5.30793 0.50825 0.002883 0.002301 0.007107
5.23196 10.42197 2.41801 0.009025 0.009171 -0.003126
5.40244 11.69333 4.54714 -0.004736 -0.008222 0.001107
2.21659 9.31208 6.20629 0.008761 0.003975 -0.018941
2.05960 8.03034 4.08079 -0.008552 -0.005564 -0.002938
6.51711 11.65003 6.72482 -0.006940 0.010326 0.002451
7.53300 0.10596 7.74277 0.005160 -0.011986 -0.002660
3.61903 1.74409 8.50543 0.000026 0.001111 0.002373
2.59556 13.23457 7.49237 0.004169 0.015461 0.002059
5.40414 6.22450 9.65218 0.002331 0.008336 -0.004712
8.92834 3.32956 11.88981 -0.000958 -0.002088 0.001274
10.28127 7.75332 0.77504 -0.000174 0.005862 -0.002726
12.01924 9.49705 0.85772 -0.004401 -0.001850 0.001366
10.17887 11.51686 11.00401 0.005701 0.002549 -0.006802
8.44747 9.76331 10.88501 0.009842 0.003493 -0.000934
1.24977 11.88741 0.10570 -0.000319 -0.000941 0.003282
1.80876 12.58023 2.42673 -0.000547 -0.000372 -0.004175
11.07458 13.13544 3.23789 0.008241 -0.003675 -0.009881
10.51747 12.34299 0.96384 0.007899 0.003279 -0.000805
1.47185 1.83284 7.59768 -0.006108 -0.005112 -0.001192
10.91594 12.29137 7.70119 -0.000464 0.001739 -0.001419
9.79264 1.12793 11.92587 -0.000232 -0.001400 -0.003901
9.14415 1.91273 0.69494 0.006895 -0.001383 -0.010196
13.26887 2.69040 1.63600 -0.007112 -0.000868 -0.003875
0.47175 1.85877 12.88080 0.006102 0.000333 0.002906
8.94401 4.09927 1.17387 -0.002230 0.000409 0.004181
7.03654 5.28248 2.22927 0.005546 -0.003376 0.001011
8.48974 4.16500 6.11970 -0.000115 0.001032 -0.003925
10.38394 2.92793 5.05458 -0.000727 0.001679 0.003560
7.24398 9.14530 7.21294 0.008806 0.006079 0.001381
3.12812 6.19269 7.16744 0.004332 -0.002190 -0.004973
1.09564 10.19820 9.27668 0.002515 0.010210 0.003144
13.41059 12.20047 9.92157 0.002320 -0.007680 0.000793
3.57803 0.31559 11.51717 0.006472 -0.000144 0.002870
4.74063 11.72981 11.01027 -0.013122 0.009884 -0.001344
13.25592 3.37961 11.20382 -0.002728 -0.001196 0.008240
11.51565 3.44930 9.42574 -0.003553 -0.002409 0.008182
1.16704 5.02316 6.90034 -0.001981 -0.004764 0.001272
2.91643 4.38859 8.53001 -0.000977 -0.002355 -0.006509
11.81726 7.32719 3.72574 0.000579 -0.008753 0.001287
9.74220 8.45847 8.23131 -0.004442 -0.001648 0.007836
7.79736 10.69351 2.46735 -0.006927 0.016675 -0.000423
6.39242 12.60334 1.73878 -0.001584 -0.000272 -0.003292
7.89281 1.41975 5.01333 0.002325 0.015151 0.009750
9.30521 13.03877 5.75097 -0.012635 0.004684 -0.011285
4.06081 2.72644 3.06906 0.010908 -0.003898 -0.010694
2.85792 3.47223 1.01033 -0.004302 0.000930 0.005212
5.84503 1.52116 12.05381 -0.008272 -0.003696 0.008203
7.06624 0.84367 0.60792 -0.015552 0.006553 0.004494
11.30028 6.63111 10.35578 0.003026 0.001346 0.000252
3.73599 2.87054 12.23352 0.001343 -0.003034 0.008290
-----------------------------------------------------------------------------------
total drift: -0.023443 -0.023648 0.053143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6471344508 eV
energy without entropy= -1428.6953400687 energy(sigma->0) = -1428.66320299
d Force = 0.1298761E-03[-0.692E-04, 0.329E-03] d Energy = 0.1533085E-03-0.234E-04
d Force =-0.3869480E+00[-0.387E+00,-0.387E+00] d Ewald =-0.3869483E+00 0.281E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3194056E-03 (-0.1032822E-01)
number of electron 692.0000094 magnetization
augmentation part 29.5063248 magnetization
free energy = -0.142864745429E+04 energy without entropy= -0.142869567045E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1737969E-03 (-0.2215040E-03)
number of electron 692.0000093 magnetization
augmentation part 29.5064412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
0.9567
free energy = -0.142864762808E+04 energy without entropy= -0.142869580669E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1217628E-04 (-0.6478075E-05)
number of electron 692.0000093 magnetization
augmentation part 29.5064500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
0.9706 1.9183
free energy = -0.142864761591E+04 energy without entropy= -0.142869580030E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.1059198E-05 (-0.2929808E-05)
number of electron 692.0000093 magnetization
augmentation part 29.5064500 magnetization
free energy = -0.142864761485E+04 energy without entropy= -0.142869572242E+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 -55.2485 3 -55.2652 4 -57.1718 5 -55.1119
6 -55.3154 7 -55.3321 8 -55.2173 9 -57.2569 10 -57.2760
11 -55.3679 12 -54.4529 13 -54.3321 14 -55.8815 15 -54.3852
16 -54.5018 17 -55.6874 18 -54.2672 19 -54.3679 20 -55.4113
21 -54.4208 22 -54.2611 23 -57.4335 24 -55.5420 25 -55.5365
26 -57.4742 27 -55.4386 28 -55.5459 29 -55.5148 30 -55.3611
31 -57.4136 32 -57.4535 33 -55.3265 34 -54.1357 35 -54.0840
36 -55.4454 37 -53.8957 38 -54.1551 39 -55.5861 40 -54.1533
41 -54.3213 42 -55.2696 43 -54.2836 44 -54.1435 45 -57.3199
46 -55.3485 47 -55.4285 48 -57.3128 49 -55.2979 50 -55.4989
51 -55.2714 52 -55.2169 53 -56.9564 54 -57.5093 55 -55.3828
56 -54.2148 57 -54.3040 58 -55.7126 59 -54.1878 60 -54.2840
61 -55.9905 62 -54.3998 63 -54.5713 64 -55.4137 65 -54.6738
66 -54.5166 67 -57.2312 68 -55.4058 69 -55.4010 70 -57.2895
71 -55.2404 72 -55.3434 73 -55.3952 74 -55.3256 75 -57.3339
76 -57.1769 77 -55.3229 78 -54.1870 79 -54.2393 80 -55.7607
81 -54.1495 82 -54.1993 83 -56.4677 84 -55.0545 85 -55.0459
86 -56.0617 87 -55.1968 88 -54.6356 89 -57.8860 90 -55.6142
91 -55.6189 92 -57.7307 93 -55.4254 94 -55.4533 95 -55.4356
96 -55.4137 97 -57.3586 98 -57.3051 99 -55.4512 100 -54.5533
101 -54.4377 102 -55.8758 103 -54.3242 104 -54.5299 105 -55.4691
106 -53.7989 107 -53.8612 108 -53.6562 109 -53.9862 110 -54.0580
111 -70.2748 112 -70.6365 113 -70.9159 114 -70.8790 115 -70.6981
116 -70.5744 117 -70.6029 118 -70.7031 119 -71.1997 120 -70.8046
121 -77.2680 122 -75.8460 123 -75.8172 124 -75.9584 125 -76.0123
126 -76.8714 127 -76.1068 128 -76.1966 129 -76.1533 130 -76.1576
131 -77.3087 132 -76.0980 133 -75.9494 134 -75.5385 135 -75.7664
136 -77.1929 137 -75.8619 138 -76.0239 139 -76.0180 140 -75.8859
141 -77.1368 142 -76.7054 143 -76.4548 144 -76.0727 145 -75.9959
146 -37.9655 147 -38.1256 148 -37.6396 149 -37.6395 150 -37.7638
151 -37.7838 152 -37.4737 153 -37.5203 154 -37.7571 155 -37.6585
156 -38.4137 157 -38.2242 158 -37.2912 159 -37.4156 160 -36.9744
161 -37.2930 162 -37.3398 163 -37.4325 164 -37.5837 165 -37.4491
166 -38.2996 167 -38.1353 168 -37.2451 169 -37.7219 170 -37.4140
171 -37.4439 172 -37.6334 173 -37.7298 174 -38.0332 175 -37.8660
176 -38.1832 177 -38.2719 178 -37.2758 179 -37.6909 180 -37.3836
181 -37.2082 182 -37.8944 183 -38.1206 184 -38.1956 185 -37.7490
186 -38.3386 187 -38.3727 188 -37.7100 189 -37.7536 190 -37.6100
191 -37.8217 192 -36.8879 193 -37.0561 194 -37.3358 195 -37.5765
196 -39.8468 197 -36.8083
E-fermi : -0.4003 XC(G=0): -7.3469 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9962 2.00000
2 -22.6631 2.00000
3 -22.6590 2.00000
4 -22.6307 2.00000
5 -22.6182 2.00000
6 -22.5776 2.00000
7 -22.5520 2.00000
8 -22.5383 2.00000
9 -22.4723 2.00000
10 -22.4468 2.00000
11 -22.4108 2.00000
12 -22.3977 2.00000
13 -22.3529 2.00000
14 -22.2909 2.00000
15 -22.2255 2.00000
16 -22.1067 2.00000
17 -22.0883 2.00000
18 -21.9831 2.00000
19 -21.9354 2.00000
20 -21.9056 2.00000
21 -21.8835 2.00000
22 -21.8651 2.00000
23 -21.7964 2.00000
24 -21.7408 2.00000
25 -21.5039 2.00000
26 -20.2817 2.00000
27 -19.9588 2.00000
28 -19.8909 2.00000
29 -19.8774 2.00000
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31 -19.7477 2.00000
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35 -19.3845 2.00000
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60 -15.0174 2.00000
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62 -14.7850 2.00000
63 -14.7532 2.00000
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65 -14.4241 2.00000
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68 -14.2276 2.00000
69 -14.1974 2.00000
70 -14.1774 2.00000
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73 -13.9907 2.00000
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75 -13.9283 2.00000
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80 -13.3860 2.00000
81 -13.0452 2.00000
82 -12.9245 2.00000
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84 -12.7948 2.00000
85 -12.6641 2.00000
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88 -12.5077 2.00000
89 -12.4511 2.00000
90 -12.2910 2.00000
91 -12.1761 2.00000
92 -12.0053 2.00000
93 -11.9761 2.00000
94 -11.7518 2.00000
95 -11.7034 2.00000
96 -11.6227 2.00000
97 -11.4663 2.00000
98 -11.4525 2.00000
99 -11.3226 2.00000
100 -11.2133 2.00000
101 -11.1685 2.00000
102 -11.0709 2.00000
103 -11.0437 2.00000
104 -10.9937 2.00000
105 -10.9841 2.00000
106 -10.8976 2.00000
107 -10.8333 2.00000
108 -10.6925 2.00000
109 -10.6561 2.00000
110 -10.5724 2.00000
111 -10.5502 2.00000
112 -10.5329 2.00000
113 -10.4243 2.00000
114 -10.3813 2.00000
115 -10.3442 2.00000
116 -10.2705 2.00000
117 -10.2670 2.00000
118 -10.2071 2.00000
119 -10.1847 2.00000
120 -10.1117 2.00000
121 -10.0550 2.00000
122 -10.0070 2.00000
123 -9.9194 2.00000
124 -9.8003 2.00000
125 -9.7119 2.00000
126 -9.5757 2.00000
127 -9.4734 2.00000
128 -9.4172 2.00000
129 -9.3284 2.00000
130 -9.2179 2.00000
131 -9.1732 2.00000
132 -9.1156 2.00000
133 -9.0998 2.00000
134 -9.0426 2.00000
135 -8.9533 2.00000
136 -8.8603 2.00000
137 -8.8168 2.00000
138 -8.7997 2.00000
139 -8.7869 2.00000
140 -8.7106 2.00000
141 -8.7017 2.00000
142 -8.4661 2.00000
143 -8.4001 2.00000
144 -8.3536 2.00000
145 -8.2834 2.00000
146 -8.1434 2.00000
147 -8.1088 2.00000
148 -8.0824 2.00000
149 -8.0128 2.00000
150 -7.9034 2.00000
151 -7.8674 2.00000
152 -7.8490 2.00000
153 -7.8009 2.00000
154 -7.7814 2.00000
155 -7.7128 2.00000
156 -7.6753 2.00000
157 -7.6276 2.00000
158 -7.5751 2.00000
159 -7.5304 2.00000
160 -7.4273 2.00000
161 -7.3935 2.00000
162 -7.3449 2.00000
163 -7.2984 2.00000
164 -7.2155 2.00000
165 -7.1950 2.00000
166 -7.1580 2.00000
167 -7.1448 2.00000
168 -7.1206 2.00000
169 -7.1191 2.00000
170 -7.1023 2.00000
171 -7.0542 2.00000
172 -7.0325 2.00000
173 -7.0206 2.00000
174 -7.0052 2.00000
175 -6.9660 2.00000
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180 -6.8236 2.00000
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183 -6.7488 2.00000
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190 -6.5698 2.00000
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196 -6.3854 2.00000
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198 -6.3591 2.00000
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200 -6.2967 2.00000
201 -6.2717 2.00000
202 -6.2254 2.00000
203 -6.1949 2.00000
204 -6.1799 2.00000
205 -6.1461 2.00000
206 -6.1279 2.00000
207 -6.1079 2.00000
208 -6.1015 2.00000
209 -6.0531 2.00000
210 -6.0232 2.00000
211 -6.0054 2.00000
212 -5.9954 2.00000
213 -5.9537 2.00000
214 -5.9442 2.00000
215 -5.9200 2.00000
216 -5.9067 2.00000
217 -5.8914 2.00000
218 -5.8694 2.00000
219 -5.8525 2.00000
220 -5.8310 2.00000
221 -5.7987 2.00000
222 -5.7709 2.00000
223 -5.7536 2.00000
224 -5.7125 2.00000
225 -5.6890 2.00000
226 -5.6815 2.00000
227 -5.6391 2.00000
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230 -5.5509 2.00000
231 -5.5331 2.00000
232 -5.5166 2.00000
233 -5.5144 2.00000
234 -5.4610 2.00000
235 -5.4490 2.00000
236 -5.4026 2.00000
237 -5.3789 2.00000
238 -5.3578 2.00000
239 -5.3268 2.00000
240 -5.3089 2.00000
241 -5.2872 2.00000
242 -5.2591 2.00000
243 -5.2403 2.00000
244 -5.2029 2.00000
245 -5.1878 2.00000
246 -5.1767 2.00000
247 -5.1221 2.00000
248 -5.1056 2.00000
249 -5.0932 2.00000
250 -5.0830 2.00000
251 -5.0566 2.00000
252 -5.0108 2.00000
253 -4.9780 2.00000
254 -4.9623 2.00000
255 -4.9427 2.00000
256 -4.9203 2.00000
257 -4.8541 2.00000
258 -4.8415 2.00000
259 -4.8176 2.00000
260 -4.7846 2.00000
261 -4.7706 2.00000
262 -4.7394 2.00000
263 -4.6959 2.00000
264 -4.6437 2.00000
265 -4.6299 2.00000
266 -4.5615 2.00000
267 -4.4897 2.00000
268 -4.3983 2.00000
269 -4.3401 2.00000
270 -4.3171 2.00000
271 -4.2994 2.00000
272 -4.1499 2.00000
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274 -4.1110 2.00000
275 -4.0775 2.00000
276 -3.9934 2.00000
277 -3.9906 2.00000
278 -3.8634 2.00000
279 -3.8115 2.00000
280 -3.7071 2.00000
281 -3.6041 2.00000
282 -3.5633 2.00000
283 -3.4564 2.00000
284 -3.4475 2.00000
285 -3.4182 2.00000
286 -3.4080 2.00000
287 -3.2676 2.00000
288 -3.1395 2.00000
289 -3.0606 2.00000
290 -2.9859 2.00000
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295 -2.8495 2.00000
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300 -2.6828 2.00000
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305 -2.5172 2.00000
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316 -2.2223 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 -18.584 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
9.119 -4.353 -0.454 -0.033 -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 -3806.22435 176.09409 -2939.19251 -163.04116 2240.99193 1152.66451
Hartree 6031.25391 9719.05731 6539.48158 -295.77401 1142.83174 229.57850
E(xc) -2772.62874 -2774.20263 -2771.99381 1.02854 5.74981 4.94628
Local -10859.72697-18615.45216-12286.37827 486.31502 -3313.58456 -1301.19878
n-local -1259.62196 -1258.60416 -1257.94937 -8.24380 0.19586 -5.23659
augment 137.11823 139.37617 140.79063 -0.36941 2.30750 0.18981
Kinetic 11613.42965 11701.31346 11660.30563 -17.72619 -79.76636 -76.51191
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5858420 -16.6035331 -19.1217420 2.1889719 -1.2740838 4.4318221
in kB -13.4257597 -10.8285610 -12.4708969 1.4276128 -0.8309373 2.8903641
external PRESSURE = -12.2417392 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.109E+02 0.391E+01 0.595E+02 0.218E-11 0.608E-12 0.412E-12 -.109E+02 -.391E+01 -.595E+02 -.414E-01 -.239E-01 -.208E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62435 6.00421 11.88809 0.006297 -0.002697 -0.002570
0.31219 6.71297 12.48993 -0.008117 0.005351 -0.007351
0.39630 7.98406 11.90299 -0.004044 0.001852 0.000060
12.78744 8.09024 10.87027 0.003742 -0.001560 -0.007443
1.31612 8.93367 12.33295 -0.005595 0.004681 -0.009408
2.12551 8.52903 13.38778 -0.005096 -0.004584 -0.009221
2.05133 7.25101 0.48944 0.000104 -0.005518 0.012679
1.14962 6.29101 0.04670 -0.008511 -0.009506 -0.006120
2.89370 7.23431 1.71250 0.003066 -0.002091 -0.005547
3.01410 9.36875 0.75447 0.000961 0.003620 -0.002120
3.65502 9.14265 3.12530 -0.009373 -0.002882 0.007354
4.59542 10.16174 3.26072 0.000612 0.002280 0.002759
4.68689 10.87820 4.45557 0.015866 0.015875 -0.012104
3.83182 10.55396 5.50650 0.012410 0.021975 0.025740
2.89441 9.52162 5.37782 -0.016985 -0.002806 0.028898
2.80594 8.81651 4.19192 0.000961 0.008199 0.007661
4.48367 12.35743 7.02513 0.011611 -0.001331 0.000632
5.87231 12.45736 7.06597 -0.000859 -0.001747 0.003752
6.45050 0.04754 7.64552 0.000261 0.013270 0.014628
5.63728 1.05476 8.16812 -0.018716 -0.011482 -0.027452
4.24511 0.96269 8.08123 -0.007158 -0.013343 -0.000957
3.67324 13.38010 7.50586 0.011089 -0.012431 0.001751
7.17779 2.08108 9.87487 -0.003598 0.004929 0.000556
7.30031 3.45538 10.43380 0.000434 0.007623 -0.000346
6.35228 4.26989 9.80601 0.003380 -0.011686 -0.001980
5.66887 3.46818 8.76916 0.017401 -0.010184 -0.001020
6.15703 5.60618 10.13838 0.005146 0.013516 0.011678
7.02767 6.09392 11.10492 -0.001407 -0.010373 -0.010297
7.99684 5.28768 11.70763 0.006043 0.018510 0.010843
8.15744 3.93780 11.41664 -0.005781 0.005540 0.002644
8.85326 6.14716 12.55392 -0.010634 0.011826 0.002283
7.22713 7.49138 11.57079 -0.008362 -0.004587 0.006467
9.27899 8.60597 12.52823 0.017651 -0.002175 -0.001196
10.26830 8.55720 0.04611 -0.001770 0.020434 0.007591
11.25510 9.53368 0.08291 0.008743 -0.006665 -0.006823
11.23677 10.57991 12.63463 -0.000274 0.021522 0.000332
10.21575 10.67301 11.68944 0.002269 -0.010699 -0.012585
9.23969 9.68381 11.62873 -0.005833 -0.000514 0.005476
12.58387 12.02654 0.41879 0.001537 0.006890 0.014636
0.45174 12.15167 0.79925 0.011444 0.006920 -0.007707
0.76772 12.55116 2.10357 0.001754 -0.006282 -0.001466
13.20590 12.85695 2.99110 -0.002136 0.005744 -0.005805
11.87292 12.83844 2.55728 -0.000920 -0.007166 -0.008582
11.55663 12.40901 1.28428 0.001344 0.004859 -0.004227
12.54893 12.38014 5.28474 0.015456 -0.004045 0.006566
12.60241 13.09820 6.56333 0.004452 0.005282 -0.003871
0.18714 0.47862 6.49674 0.000614 0.005480 0.007740
0.67304 0.52535 5.07374 -0.005412 -0.005021 -0.009680
0.60576 1.17264 7.62916 0.000717 -0.011427 0.007331
13.30572 0.97156 8.77817 0.000949 -0.003647 -0.015335
12.14187 0.20750 8.75492 -0.002378 0.011205 0.018214
11.77775 12.96030 7.66787 -0.009094 -0.006791 -0.002865
11.44751 0.31325 10.05073 0.005917 0.009394 0.004385
0.03871 1.49800 10.19155 -0.004407 0.002611 0.002281
11.90996 1.48574 12.20630 -0.004522 -0.008373 0.001963
10.55936 1.49994 12.60263 -0.005724 0.008502 0.008460
10.19265 1.94881 0.40017 -0.003078 -0.001619 0.003394
11.16343 2.41418 1.28890 0.005504 -0.002611 -0.002984
12.50972 2.37430 0.91784 0.005218 -0.003604 -0.002771
12.88375 1.90177 13.13336 0.000885 0.003663 0.000615
9.76852 3.41349 3.04953 -0.019547 0.006392 0.002687
8.81792 4.06154 2.25260 0.001242 0.004510 -0.001544
7.75478 4.74552 2.85050 -0.001528 -0.007524 0.001455
7.62893 4.78537 4.23803 0.008474 0.004184 -0.010769
8.57526 4.12083 5.03128 -0.000666 -0.009466 0.001542
9.63263 3.43459 4.44625 -0.001383 0.006196 -0.004438
5.39439 5.41193 5.40810 0.010321 -0.000351 -0.014812
5.11797 6.55396 6.35431 -0.005045 0.014627 0.011116
6.22779 7.40820 6.34512 0.001386 -0.019423 -0.022177
7.17668 6.91513 5.32324 -0.009896 -0.015057 -0.007300
6.37062 8.49359 7.20574 -0.011294 -0.005102 0.002150
5.29839 8.70585 8.06030 0.006765 -0.008029 0.001840
4.14552 7.91874 8.02374 0.005080 0.009830 0.001454
4.02333 6.81034 7.18179 -0.006311 -0.002687 -0.003664
3.14244 8.54688 8.93185 0.011522 -0.000811 -0.000359
5.09883 9.81143 9.02681 -0.002017 -0.006059 -0.001910
3.03844 10.84223 9.99886 -0.024343 0.014911 0.001779
1.67360 10.99964 9.73023 0.004554 -0.002477 0.003582
1.00886 12.17243 10.08131 0.001717 -0.003524 -0.002040
1.71576 13.25153 10.62019 0.002904 0.011310 0.005697
3.04618 13.05166 11.00408 -0.002691 -0.016226 -0.000841
3.69993 11.85205 10.72049 0.000443 -0.009703 -0.003191
1.50956 3.63248 10.01964 -0.011272 -0.011720 -0.013878
0.10250 3.07347 10.19134 0.005286 -0.006741 -0.006360
12.57192 3.60980 9.21332 -0.007260 0.003379 -0.007682
12.96330 4.32477 8.13239 -0.002098 0.003101 0.000417
0.90004 4.54109 7.84111 0.010039 -0.010585 -0.001834
1.86367 4.18180 8.71962 0.002797 0.000442 -0.006660
11.08029 5.90103 7.93684 0.000064 -0.003246 -0.000545
10.87247 7.03034 7.02447 0.000856 -0.005638 0.000591
11.51259 6.74557 5.80924 -0.008125 0.011263 -0.005642
12.29294 5.49561 5.98900 0.001854 -0.004320 -0.001716
11.38689 7.57446 4.69676 -0.003733 -0.000212 -0.005657
10.63076 8.72185 4.91476 0.001087 -0.007744 0.014556
10.11022 9.05165 6.16824 -0.007503 0.007790 -0.001431
10.19043 8.21355 7.26837 0.005913 -0.001709 -0.009320
9.33214 10.30020 6.04655 0.004778 -0.004407 -0.004400
10.09800 9.70816 3.93832 -0.003457 0.001213 0.002593
8.61992 11.73967 4.16528 -0.014251 -0.006671 -0.010515
7.82693 11.63390 3.01830 0.008624 0.003447 0.009566
7.04633 12.71335 2.60262 -0.003812 0.010176 0.006072
7.06049 0.36464 3.34641 0.013498 -0.004682 -0.001718
7.89807 0.48216 4.46204 -0.014047 -0.004644 -0.008907
8.67669 12.95076 4.86709 0.007797 0.006669 0.003472
5.60899 1.72867 1.95269 0.008773 -0.008387 0.009511
4.42909 2.46782 2.07491 -0.011144 0.020398 0.024015
3.76950 2.87924 0.91953 0.010253 -0.008162 -0.003688
4.26798 2.54691 13.12660 -0.013562 0.005219 0.000313
5.44448 1.80430 13.02805 0.000293 -0.006237 0.017122
6.13406 1.40055 0.70075 0.020261 -0.003994 -0.015266
12.08196 6.89028 10.96714 0.001832 -0.017053 0.014083
3.39187 8.55477 1.85739 0.014474 0.004918 0.012157
6.19335 2.16581 8.85622 -0.001320 -0.004154 -0.007008
8.42091 7.48429 12.33559 0.015266 0.013010 -0.007761
13.38384 13.07363 4.38909 -0.003571 -0.002253 0.002512
12.26945 1.06662 10.89047 -0.009834 -0.001584 0.000884
6.70737 5.66386 4.90102 0.001872 0.001826 -0.000867
3.74215 9.71795 9.46332 -0.011522 0.007431 0.016717
12.04178 5.06267 7.33621 0.010486 -0.006295 0.004860
9.30617 10.61564 4.68433 0.003204 0.004241 0.001858
3.80410 11.18135 6.72777 -0.002491 -0.000762 -0.019116
12.20917 4.87833 12.13225 -0.001460 0.005414 0.004689
12.53866 8.99288 10.08352 0.001066 -0.004322 0.004625
3.08876 6.31295 2.49057 0.003287 0.004574 -0.000171
3.31917 10.54126 0.60410 0.008660 0.002309 0.002949
12.26223 11.52898 12.63331 -0.009217 -0.017901 0.005859
7.75033 1.06480 10.22899 -0.001746 0.003324 0.007225
4.82368 3.84176 7.96705 0.008032 0.006861 0.009364
9.77010 5.79114 13.27707 -0.012771 0.001896 -0.013035
6.52388 8.46334 11.33752 0.009719 -0.005851 0.001084
10.91445 2.79605 2.59965 -0.006893 0.000065 -0.003623
11.94007 11.34567 5.04633 -0.001515 0.006652 -0.005939
1.50685 1.25609 4.57083 0.000762 -0.001060 0.003574
10.34261 13.37932 10.30573 0.011650 0.007743 -0.001193
2.29216 3.68219 10.97494 0.007530 0.002327 0.002484
1.21988 1.00482 10.83033 -0.007198 -0.029451 -0.012453
4.69417 4.46473 5.11690 0.001230 0.003891 0.000376
8.17795 7.46977 4.89098 -0.011015 -0.004842 0.004721
2.00489 8.14592 9.14916 -0.001071 -0.005474 -0.002037
5.90946 10.65582 9.36019 -0.005745 -0.004194 -0.001298
6.24935 1.44819 3.14828 0.002715 -0.007071 -0.018159
10.53203 5.69329 9.01817 -0.001150 0.003997 0.000034
13.03388 4.92875 5.20527 -0.003957 -0.000574 -0.000784
8.77704 10.91753 6.95235 0.001215 -0.004799 0.002310
10.24093 9.73138 2.73068 0.003942 -0.005647 0.000682
1.35729 9.93794 11.91579 -0.000573 -0.009669 0.001074
1.05562 5.30799 0.50913 0.001869 0.002706 0.005445
5.23222 10.42231 2.41827 0.007285 0.008061 -0.001745
5.40262 11.69344 4.54751 -0.004148 -0.007094 0.001272
2.21630 9.31258 6.20618 0.003452 0.003111 -0.010710
2.05930 8.03098 4.08071 -0.008021 -0.004091 -0.001333
6.51732 11.65008 6.72505 -0.007703 0.012221 0.003552
7.53336 0.10602 7.74296 0.002980 -0.011207 -0.002145
3.61943 1.74447 8.50537 -0.001042 0.000804 0.002513
2.59580 13.23490 7.49251 0.005358 0.014770 0.001695
5.40468 6.22463 9.65173 0.000739 0.011675 -0.004949
8.92788 3.32985 11.89049 0.003252 -0.005839 0.003697
10.28116 7.75397 0.77519 0.000049 0.008208 -0.003817
12.01917 9.49766 0.85792 -0.003238 -0.001526 0.001830
10.17971 11.51670 11.00303 0.005727 -0.000308 -0.004751
8.44841 9.76318 10.88410 0.009399 0.002917 -0.000494
1.25023 11.88735 0.10577 -0.002413 -0.000058 0.004957
1.80884 12.58010 2.42695 -0.002260 -0.000597 -0.004206
11.07465 13.13542 3.23757 0.006963 -0.003607 -0.009693
10.51778 12.34326 0.96338 0.007275 0.003015 -0.001214
1.47186 1.83248 7.59758 -0.006583 -0.005289 -0.000132
10.91561 12.29157 7.70100 0.000325 0.002205 -0.001557
9.79224 1.12823 11.92557 0.000993 -0.000293 -0.001027
9.14385 1.91289 0.69476 0.006494 -0.001156 -0.009307
13.26866 2.69029 1.63583 -0.008933 -0.001641 -0.005032
0.47148 1.85868 12.88060 0.002442 0.000411 0.003997
8.94369 4.09936 1.17358 -0.003421 0.001019 0.007220
7.03632 5.28257 2.22922 0.002146 -0.001450 -0.000956
8.48959 4.16510 6.11952 -0.001907 0.001918 -0.002272
10.38384 2.92798 5.05443 -0.005454 0.005007 0.001131
7.24371 9.14511 7.21279 0.009611 0.007380 0.001981
3.12776 6.19274 7.16722 0.003460 -0.002828 -0.005254
1.09527 10.19805 9.27670 0.003677 0.011851 0.003970
13.41033 12.20033 9.92161 -0.006521 -0.007368 -0.000618
3.57782 0.31532 11.51717 0.005305 -0.000353 0.002184
4.74021 11.72963 11.01006 -0.007178 0.008875 0.000424
13.25644 3.37967 11.20385 -0.001524 -0.001897 0.007066
11.51571 3.44951 9.42618 0.003729 -0.001214 0.005874
1.16692 5.02265 6.89994 -0.001787 -0.004464 0.000115
2.91659 4.38795 8.52919 -0.007108 -0.003671 -0.005325
11.81708 7.32703 3.72579 0.000629 -0.008892 -0.000295
9.74229 8.45818 8.23141 -0.005685 -0.000853 0.010786
7.79733 10.69360 2.46753 -0.005940 0.017180 0.000951
6.39276 12.60361 1.73894 -0.004502 -0.002152 -0.008066
7.89338 1.41996 5.01360 0.001956 0.005771 0.004257
9.30528 13.03857 5.75111 -0.005134 0.005272 -0.001580
4.06160 2.72701 3.06947 0.012180 -0.004478 -0.011385
2.85807 3.47248 1.01102 0.001024 -0.002744 0.005111
5.84423 1.52077 12.05390 -0.007729 -0.004426 0.008799
7.06607 0.84353 0.60765 -0.015853 0.007029 0.005452
11.30069 6.63048 10.35593 0.004381 0.002516 0.001188
3.73529 2.87010 12.23404 0.001849 -0.003566 0.008917
-----------------------------------------------------------------------------------
total drift: -0.023914 -0.018153 0.047527
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6476148491 eV
energy without entropy= -1428.6957224225 energy(sigma->0) = -1428.66365071
d Force = 0.4456756E-03[ 0.336E-03, 0.556E-03] d Energy = 0.4803983E-03-0.347E-04
d Force =-0.9635386E+00[-0.963E+00,-0.964E+00] d Ewald =-0.9635383E+00-0.257E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000480 1 .order -0.000446 -0.000556 -0.000336
(g-gl).g = 0.319E-02 g.g = 0.310E-02 gl.gl = 0.456E-02
g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho =-0.403E-03
gamma = 0.69929
trial = 0.19704
opt step = 0.49736 (harmonic = 0.49736) maximal distance =0.00238983
next E = -1428.647836 (d E = -0.00070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.8854621E-04 (-0.2392879E-01)
number of electron 692.0000092 magnetization
augmentation part 29.5071813 magnetization
free energy = -0.142864752736E+04 energy without entropy= -0.142869566008E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.3978958E-03 (-0.5110116E-03)
number of electron 692.0000092 magnetization
augmentation part 29.5073453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9615
0.9615
free energy = -0.142864792526E+04 energy without entropy= -0.142869601193E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2819125E-04 (-0.1511475E-04)
number of electron 692.0000092 magnetization
augmentation part 29.5073645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
0.9779 1.9219
free energy = -0.142864789707E+04 energy without entropy= -0.142869600031E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.2382512E-05 (-0.6918629E-05)
number of electron 692.0000092 magnetization
augmentation part 29.5073645 magnetization
free energy = -0.142864789468E+04 energy without entropy= -0.142869590015E+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 -55.2489 3 -55.2650 4 -57.1711 5 -55.1123
6 -55.3159 7 -55.3324 8 -55.2176 9 -57.2561 10 -57.2765
11 -55.3678 12 -54.4532 13 -54.3321 14 -55.8824 15 -54.3852
16 -54.5019 17 -55.6884 18 -54.2681 19 -54.3689 20 -55.4120
21 -54.4214 22 -54.2618 23 -57.4346 24 -55.5412 25 -55.5356
26 -57.4745 27 -55.4379 28 -55.5453 29 -55.5142 30 -55.3601
31 -57.4123 32 -57.4535 33 -55.3269 34 -54.1358 35 -54.0840
36 -55.4460 37 -53.8964 38 -54.1558 39 -55.5857 40 -54.1526
41 -54.3205 42 -55.2686 43 -54.2827 44 -54.1423 45 -57.3199
46 -55.3485 47 -55.4284 48 -57.3120 49 -55.2982 50 -55.4988
51 -55.2712 52 -55.2171 53 -56.9568 54 -57.5099 55 -55.3822
56 -54.2145 57 -54.3032 58 -55.7125 59 -54.1871 60 -54.2834
61 -55.9908 62 -54.3998 63 -54.5705 64 -55.4132 65 -54.6734
66 -54.5170 67 -57.2312 68 -55.4055 69 -55.4007 70 -57.2894
71 -55.2405 72 -55.3431 73 -55.3945 74 -55.3254 75 -57.3338
76 -57.1769 77 -55.3235 78 -54.1874 79 -54.2395 80 -55.7611
81 -54.1503 82 -54.1997 83 -56.4673 84 -55.0568 85 -55.0477
86 -56.0633 87 -55.1978 88 -54.6375 89 -57.8876 90 -55.6140
91 -55.6186 92 -57.7307 93 -55.4247 94 -55.4526 95 -55.4348
96 -55.4130 97 -57.3603 98 -57.3035 99 -55.4507 100 -54.5526
101 -54.4370 102 -55.8755 103 -54.3245 104 -54.5297 105 -55.4679
106 -53.7976 107 -53.8601 108 -53.6543 109 -53.9850 110 -54.0567
111 -70.2753 112 -70.6343 113 -70.9172 114 -70.8808 115 -70.6969
116 -70.5740 117 -70.6021 118 -70.7023 119 -71.2030 120 -70.8036
121 -77.2699 122 -75.8458 123 -75.8172 124 -75.9575 125 -76.0144
126 -76.8716 127 -76.1087 128 -76.1968 129 -76.1494 130 -76.1573
131 -77.3106 132 -76.0996 133 -75.9481 134 -75.5409 135 -75.7603
136 -77.1915 137 -75.8623 138 -76.0254 139 -76.0198 140 -75.8870
141 -77.1367 142 -76.7067 143 -76.4525 144 -76.0782 145 -75.9931
146 -37.9663 147 -38.1258 148 -37.6393 149 -37.6402 150 -37.7684
151 -37.7830 152 -37.4737 153 -37.5209 154 -37.7579 155 -37.6584
156 -38.4145 157 -38.2260 158 -37.2889 159 -37.4163 160 -36.9746
161 -37.2934 162 -37.3385 163 -37.4312 164 -37.5833 165 -37.4487
166 -38.2992 167 -38.1362 168 -37.2437 169 -37.7217 170 -37.4123
171 -37.4416 172 -37.6316 173 -37.7312 174 -38.0341 175 -37.8632
176 -38.1847 177 -38.2722 178 -37.2748 179 -37.6960 180 -37.3840
181 -37.2110 182 -37.8954 183 -38.1188 184 -38.1969 185 -37.7476
186 -38.3383 187 -38.3739 188 -37.7087 189 -37.7555 190 -37.6051
191 -37.8280 192 -36.8868 193 -37.0522 194 -37.3348 195 -37.5753
196 -39.8461 197 -36.8061
E-fermi : -0.3997 XC(G=0): -7.3468 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9963 2.00000
2 -22.6637 2.00000
3 -22.6610 2.00000
4 -22.6320 2.00000
5 -22.6214 2.00000
6 -22.5756 2.00000
7 -22.5537 2.00000
8 -22.5408 2.00000
9 -22.4695 2.00000
10 -22.4487 2.00000
11 -22.4113 2.00000
12 -22.4001 2.00000
13 -22.3568 2.00000
14 -22.2929 2.00000
15 -22.2257 2.00000
16 -22.1087 2.00000
17 -22.0848 2.00000
18 -21.9866 2.00000
19 -21.9360 2.00000
20 -21.9070 2.00000
21 -21.8879 2.00000
22 -21.8684 2.00000
23 -21.8010 2.00000
24 -21.7412 2.00000
25 -21.4862 2.00000
26 -20.2845 2.00000
27 -19.9604 2.00000
28 -19.8921 2.00000
29 -19.8778 2.00000
30 -19.7752 2.00000
31 -19.7457 2.00000
32 -19.7334 2.00000
33 -19.6935 2.00000
34 -19.6522 2.00000
35 -19.3858 2.00000
36 -18.1678 2.00000
37 -18.1072 2.00000
38 -17.9787 2.00000
39 -17.9324 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 -3806.83563 175.83008 -2936.84918 -162.25930 2240.86719 1153.14848
Hartree 6030.88999 9719.23933 6541.03472 -295.50587 1142.71842 229.98228
E(xc) -2772.64736 -2774.22206 -2772.00546 1.03050 5.74981 4.94704
Local -10858.73217-18615.41589-12290.18794 485.35375 -3313.33587 -1302.11646
n-local -1259.64494 -1258.64843 -1257.97773 -8.25381 0.19504 -5.22826
augment 137.12088 139.37836 140.79209 -0.37078 2.30619 0.18832
Kinetic 11613.54310 11701.50022 11660.29508 -17.77974 -79.75827 -76.53033
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4917562 -16.5240065 -19.0840328 2.2147637 -1.2574869 4.3910753
in kB -13.3643984 -10.7766950 -12.4463036 1.4444338 -0.8201130 2.8637897
external PRESSURE = -12.1957990 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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0.440E+02 0.771E+00 0.177E+02 -.498E+02 -.159E+01 -.177E+02 0.578E+01 0.831E+00 0.520E-01 0.291E-03 -.374E-03 -.968E-04
0.398E+02 -.230E+02 0.326E+01 -.439E+02 0.264E+02 -.590E+01 0.410E+01 -.335E+01 0.264E+01 -.455E-04 -.291E-04 -.165E-03
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0.314E+02 -.249E+02 0.338E+02 -.316E+02 0.296E+02 -.376E+02 0.238E+00 -.466E+01 0.374E+01 -.670E-03 0.339E-03 -.112E-02
0.402E+02 -.268E+02 0.355E+02 -.445E+02 0.273E+02 -.395E+02 0.432E+01 -.532E+00 0.399E+01 -.523E-03 0.138E-03 -.671E-03
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0.454E+02 -.288E+02 -.229E+02 -.497E+02 0.304E+02 0.264E+02 0.432E+01 -.158E+01 -.356E+01 -.101E-02 -.750E-04 0.930E-03
0.753E+02 -.212E+01 0.979E+01 -.808E+02 0.176E+01 -.115E+02 0.558E+01 0.357E+00 0.169E+01 -.123E-02 0.338E-03 0.688E-03
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0.481E+02 0.326E+02 -.632E+01 -.528E+02 -.362E+02 0.656E+01 0.467E+01 0.362E+01 -.237E+00 -.532E-03 -.354E-04 -.102E-03
0.648E+02 0.180E+02 0.124E+02 -.690E+02 -.201E+02 -.162E+02 0.417E+01 0.216E+01 0.375E+01 -.721E-03 0.627E-04 -.657E-03
0.650E+02 0.122E+02 -.883E+01 -.706E+02 -.124E+02 0.104E+02 0.556E+01 0.220E+00 -.155E+01 -.110E-02 0.905E-04 0.225E-03
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0.118E+02 -.743E+01 0.424E+02 -.110E+02 0.774E+01 -.482E+02 -.733E+00 -.300E+00 0.587E+01 -.772E-03 -.280E-03 0.956E-04
0.485E+02 -.342E+02 0.474E+02 -.523E+02 0.370E+02 -.507E+02 0.385E+01 -.284E+01 0.330E+01 -.335E-03 -.687E-03 0.436E-03
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0.554E+02 0.320E+02 0.177E+02 -.603E+02 -.354E+02 -.178E+02 0.486E+01 0.337E+01 0.829E-01 0.333E-03 0.270E-03 -.177E-03
0.416E+02 0.311E+02 0.382E+02 -.448E+02 -.355E+02 -.406E+02 0.323E+01 0.444E+01 0.240E+01 0.985E-03 0.339E-03 -.135E-03
0.479E+02 0.296E+02 0.110E+02 -.538E+02 -.296E+02 -.118E+02 0.589E+01 0.419E-02 0.829E+00 0.110E-02 -.275E-03 -.476E-03
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0.240E+02 -.179E+02 -.567E+02 -.264E+02 0.192E+02 0.619E+02 0.239E+01 -.138E+01 -.523E+01 -.297E-03 0.419E-03 -.389E-03
0.231E+02 0.500E+02 0.553E+02 -.232E+02 -.550E+02 -.583E+02 0.964E-01 0.504E+01 0.298E+01 -.583E-03 0.344E-03 0.642E-03
0.382E+02 0.214E+02 0.618E+02 -.417E+02 -.221E+02 -.664E+02 0.352E+01 0.599E+00 0.465E+01 -.367E-03 0.104E-02 0.700E-03
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0.375E+02 -.163E+02 -.443E+02 -.395E+02 0.177E+02 0.496E+02 0.197E+01 -.142E+01 -.536E+01 0.130E-02 -.657E-03 -.564E-03
0.443E+02 -.303E+02 -.177E+02 -.490E+02 0.335E+02 0.182E+02 0.478E+01 -.314E+01 -.508E+00 0.821E-03 -.156E-03 -.260E-03
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0.550E+02 0.357E+01 0.311E+02 -.605E+02 -.545E+01 -.354E+02 0.555E+01 0.189E+01 0.431E+01 -.958E-04 -.277E-03 -.457E-03
0.106E+02 -.186E+02 0.165E+02 -.136E+02 0.204E+02 -.213E+02 0.298E+01 -.181E+01 0.482E+01 0.849E-03 -.380E-03 0.651E-03
-----------------------------------------------------------------------------------------------
0.109E+02 0.397E+01 0.596E+02 -.995E-13 -.217E-12 0.789E-12 -.108E+02 -.395E+01 -.595E+02 -.659E-01 -.361E-01 -.338E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62494 6.00368 11.88873 -0.009181 -0.011056 -0.006080
0.31232 6.71286 12.49046 -0.004605 -0.006780 -0.000998
0.39639 7.98364 11.90322 0.003141 0.007290 0.002399
12.78765 8.08933 10.87039 0.013628 0.000692 0.003183
1.31641 8.93327 12.33307 -0.011408 -0.000371 -0.011019
2.12569 8.52876 13.38811 -0.009095 0.004102 -0.017975
2.05138 7.25101 0.49005 -0.002995 -0.013265 0.011753
1.14953 6.29085 0.04739 -0.000296 -0.001682 -0.001513
2.89382 7.23460 1.71305 0.003565 -0.000154 -0.002812
3.01406 9.36901 0.75426 0.005750 -0.015457 0.012532
3.65475 9.14329 3.12573 -0.002356 0.001283 -0.000685
4.59550 10.16234 3.26100 -0.003897 -0.002598 0.003561
4.68693 10.87867 4.45594 0.014860 0.013178 -0.012083
3.83181 10.55447 5.50687 0.011240 0.018947 0.021229
2.89398 9.52240 5.37827 -0.005672 0.001214 0.015949
2.80551 8.81749 4.19233 0.000996 0.003255 0.000394
4.48406 12.35749 7.02551 0.012995 0.005823 0.001111
5.87267 12.45757 7.06642 0.003100 -0.002354 0.003597
6.45092 0.04788 7.64599 0.001167 0.003655 0.008086
5.63765 1.05509 8.16819 -0.017991 -0.010748 -0.023630
4.24548 0.96302 8.08134 -0.006038 -0.015458 -0.003218
3.67370 13.38031 7.50605 0.007178 -0.008635 0.004354
7.17761 2.08106 9.87556 -0.003073 0.028425 0.004859
7.30040 3.45609 10.43441 -0.004429 -0.013919 -0.011012
6.35266 4.27031 9.80597 0.004141 -0.012448 -0.002748
5.66961 3.46828 8.76881 0.017229 0.002181 0.008918
6.15762 5.60675 10.13820 0.002641 0.001287 0.004776
7.02817 6.09415 11.10467 -0.000508 0.002028 -0.000944
7.99709 5.28813 11.70811 -0.001651 0.018657 0.005062
8.15732 3.93824 11.41739 -0.007745 0.008927 0.002171
8.85309 6.14792 12.55409 0.017411 -0.005093 0.019250
7.22756 7.49165 11.57064 -0.011413 0.001970 -0.000208
9.27950 8.60624 12.52791 0.015576 0.007613 -0.005106
10.26839 8.55825 0.04620 -0.001949 0.006761 0.010143
11.25549 9.53437 0.08281 0.001265 -0.004546 -0.008404
11.23711 10.58037 12.63423 0.009392 0.019639 0.005210
10.21678 10.67290 11.68837 0.000070 -0.004121 -0.013945
9.24060 9.68384 11.62792 -0.005801 -0.003888 0.005049
12.58431 12.02673 0.41847 0.007310 0.008817 0.021975
0.45221 12.15172 0.79921 0.010408 0.005253 -0.009099
0.76780 12.55093 2.10374 0.007286 -0.005894 -0.004113
13.20585 12.85680 2.99099 -0.001159 0.005938 -0.003957
11.87299 12.83836 2.55681 0.002061 -0.004912 -0.002353
11.55703 12.40921 1.28378 -0.001726 0.005129 -0.004574
12.54876 12.37977 5.28469 0.025807 0.018972 0.009004
12.60230 13.09837 6.56319 -0.004053 -0.006198 -0.003029
0.18717 0.47842 6.49646 -0.002422 0.008094 0.020764
0.67291 0.52505 5.07374 -0.001340 -0.004620 -0.018189
0.60561 1.17226 7.62917 0.002479 -0.011120 0.004595
13.30553 0.97131 8.77825 0.003854 0.001860 -0.024892
12.14152 0.20774 8.75481 -0.006635 0.004346 0.013569
11.77739 12.96047 7.66768 -0.003790 -0.002624 -0.003354
11.44686 0.31363 10.05046 0.031596 0.018442 -0.004422
0.03844 1.49804 10.19137 -0.003611 -0.007332 0.005408
11.90934 1.48578 12.20594 0.000255 -0.004241 0.007680
10.55877 1.50025 12.60245 -0.006642 0.005047 0.002388
10.19221 1.94901 0.40008 -0.003705 -0.003061 -0.001919
11.16304 2.41432 1.28871 0.002699 -0.006605 -0.010189
12.50919 2.37415 0.91763 0.014474 -0.001916 -0.002822
12.88319 1.90173 13.13311 0.004526 0.001857 -0.001927
9.76816 3.41343 3.04917 -0.030129 0.016323 0.003853
8.81732 4.06183 2.25229 0.009925 -0.003405 0.000802
7.75413 4.74562 2.85041 0.008446 -0.010106 -0.008745
7.62857 4.78565 4.23768 0.004427 -0.002027 -0.002425
8.57455 4.12111 5.03105 0.015636 -0.018088 -0.003049
9.63218 3.43490 4.44605 0.004146 0.000428 -0.006216
5.39392 5.41200 5.40777 0.020394 0.005097 -0.013125
5.11749 6.55379 6.35400 -0.005908 0.019485 0.011398
6.22719 7.40800 6.34483 0.010351 -0.010352 -0.018981
7.17653 6.91490 5.32291 -0.029853 -0.017996 0.007287
6.37009 8.49359 7.20571 -0.008715 -0.019333 -0.010955
5.29801 8.70565 8.06017 -0.001740 -0.008015 0.003309
4.14496 7.91868 8.02361 0.010097 0.001368 -0.006029
4.02279 6.81033 7.18141 -0.006702 -0.000318 0.001855
3.14181 8.54654 8.93181 0.043086 0.007632 -0.010195
5.09828 9.81123 9.02642 -0.008932 -0.011162 0.001077
3.03784 10.84194 9.99859 -0.015867 0.018891 0.006574
1.67304 10.99961 9.73022 0.001091 -0.017935 -0.004479
1.00808 12.17211 10.08111 0.021447 0.001219 0.004689
1.71545 13.25084 10.62009 -0.012049 0.026319 0.004940
3.04581 13.05130 11.00395 -0.000722 -0.015391 0.000527
3.69955 11.85176 10.72031 -0.009833 -0.013754 -0.008966
1.50968 3.63171 10.01843 0.043477 -0.007704 0.052626
0.10305 3.07325 10.19130 -0.004859 -0.000282 -0.012956
12.57227 3.60992 9.21334 -0.017093 -0.000692 -0.000585
12.96353 4.32467 8.13220 -0.006564 -0.004721 0.005338
0.89998 4.54041 7.84052 0.008578 -0.003472 -0.013845
1.86359 4.18113 8.71867 0.023208 -0.002954 0.002015
11.08046 5.90041 7.93696 -0.007985 0.011108 -0.001911
10.87243 7.03003 7.02451 0.005532 -0.014597 0.003630
11.51249 6.74532 5.80918 -0.010075 0.005155 0.004740
12.29264 5.49511 5.98933 0.014558 -0.006430 -0.029317
11.38655 7.57420 4.69675 0.002377 -0.005315 -0.005571
10.63068 8.72149 4.91495 -0.005404 -0.000027 0.017800
10.11022 9.05121 6.16858 -0.011014 0.018595 -0.009340
10.19048 8.21326 7.26860 0.008011 -0.007407 -0.008839
9.33200 10.30013 6.04701 0.030403 -0.034841 -0.038674
10.09784 9.70796 3.93864 0.000616 -0.002328 -0.005331
8.61975 11.73948 4.16576 -0.001567 -0.009910 -0.009788
7.82717 11.63399 3.01876 -0.001727 0.001591 -0.001559
7.04663 12.71340 2.60273 0.003604 0.017400 0.018033
7.06105 0.36495 3.34641 0.017667 -0.013764 0.000758
7.89853 0.48198 4.46230 -0.006823 0.004717 0.001690
8.67730 12.95041 4.86767 -0.018137 0.016067 -0.019811
5.60957 1.72873 1.95277 0.002213 -0.001928 0.016122
4.42997 2.46823 2.07548 -0.016820 0.021312 0.021948
3.76980 2.87923 0.92029 -0.001046 -0.000099 0.001686
4.26740 2.54645 13.12723 -0.013277 0.005130 -0.002300
5.44380 1.80376 13.02839 -0.000111 -0.004279 0.014668
6.13391 1.40050 0.70095 0.027116 -0.010538 -0.029972
12.08243 6.88985 10.96746 -0.006395 -0.040081 0.017609
3.39211 8.55507 1.85764 0.009947 0.007863 0.013903
6.19376 2.16606 8.85646 -0.003843 -0.007714 -0.011350
8.42128 7.48466 12.33535 0.017145 0.017513 -0.003169
13.38371 13.07347 4.38901 -0.006039 -0.005262 0.002836
12.26906 1.06685 10.89012 -0.016486 0.000308 0.005707
6.70703 5.66358 4.90082 0.002215 0.016812 0.000568
3.74159 9.71753 9.46312 -0.013359 0.016551 0.020209
12.04189 5.06214 7.33609 0.002881 -0.002155 0.011666
9.30636 10.61530 4.68417 -0.007928 0.011931 0.027485
3.80448 11.18168 6.72801 -0.005011 -0.002364 -0.013284
12.20947 4.87769 12.13300 0.006427 0.023426 -0.000477
12.53911 8.99183 10.08375 -0.004477 0.012081 -0.009994
3.08876 6.31342 2.49140 0.003334 0.004033 -0.001392
3.31943 10.54121 0.60392 0.009353 0.016044 -0.001655
12.26281 11.52929 12.63333 -0.012921 -0.021272 -0.008526
7.74966 1.06487 10.23012 0.002966 -0.005998 0.009020
4.82460 3.84218 7.96666 0.007531 0.003547 0.007688
9.77031 5.79154 13.27724 -0.030937 0.011620 -0.025621
6.52479 8.46393 11.33706 0.008472 -0.010673 0.002011
10.91404 2.79611 2.59905 -0.008955 0.004351 0.012210
11.93994 11.34565 5.04616 -0.010179 -0.009701 -0.007657
1.50681 1.25572 4.57079 0.000178 -0.000883 0.004445
10.34226 13.37984 10.30526 -0.012593 -0.002112 0.006228
2.29349 3.68127 10.97435 -0.043186 0.000442 -0.061452
1.21905 1.00430 10.83033 0.005589 -0.033981 -0.008723
4.69395 4.46493 5.11650 -0.010840 -0.010017 -0.003155
8.17780 7.46961 4.89132 -0.000345 -0.001017 -0.002602
2.00474 8.14555 9.14892 -0.034209 -0.015822 0.005849
5.90868 10.65562 9.35985 0.001964 0.003734 0.000834
6.25028 1.44861 3.14794 0.008237 -0.008738 -0.007529
10.53216 5.69311 9.01842 0.003536 0.001029 -0.005558
13.03343 4.92816 5.20508 -0.013906 0.007399 0.012728
8.77734 10.91701 6.95259 -0.016660 0.016872 0.024530
10.24078 9.73121 2.73093 0.005878 -0.007468 -0.000291
1.35741 9.93736 11.91558 0.000839 -0.007887 0.001440
1.05569 5.30809 0.51046 0.000371 0.003227 0.002714
5.23263 10.42282 2.41865 0.004678 0.006404 0.000200
5.40289 11.69361 4.54808 -0.003211 -0.005287 0.001441
2.21586 9.31333 6.20600 -0.004825 0.001697 0.002085
2.05883 8.03195 4.08058 -0.007174 -0.002021 0.001104
6.51765 11.65017 6.72541 -0.009009 0.015165 0.005072
7.53391 0.10611 7.74325 -0.000416 -0.009950 -0.001438
3.62003 1.74507 8.50528 -0.002685 0.000247 0.002649
2.59615 13.23541 7.49272 0.007287 0.013770 0.001104
5.40550 6.22483 9.65103 -0.001803 0.016809 -0.005315
8.92719 3.33029 11.89151 0.009732 -0.011531 0.007262
10.28100 7.75496 0.77541 0.000384 0.011847 -0.005715
12.01905 9.49861 0.85823 -0.001474 -0.001132 0.002429
10.18098 11.51644 11.00154 0.005586 -0.004563 -0.001529
8.44986 9.76297 10.88269 0.008549 0.002144 0.000359
1.25094 11.88725 0.10586 -0.005633 0.001328 0.007378
1.80896 12.57991 2.42729 -0.005020 -0.000856 -0.004396
11.07476 13.13540 3.23707 0.005022 -0.003491 -0.009505
10.51826 12.34368 0.96269 0.006424 0.002688 -0.001828
1.47188 1.83192 7.59743 -0.007447 -0.005583 0.001433
10.91510 12.29187 7.70071 0.001499 0.002835 -0.001795
9.79164 1.12867 11.92510 0.002886 0.001444 0.003437
9.14338 1.91312 0.69450 0.005829 -0.000798 -0.008013
13.26834 2.69013 1.63556 -0.011771 -0.002790 -0.006971
0.47109 1.85855 12.88028 -0.003219 0.000622 0.005658
8.94320 4.09950 1.17314 -0.005199 0.002082 0.011831
7.03597 5.28269 2.22915 -0.003090 0.001548 -0.003995
8.48936 4.16524 6.11924 -0.004594 0.003295 0.000089
10.38367 2.92807 5.05421 -0.012737 0.010201 -0.002657
7.24329 9.14481 7.21256 0.010833 0.009395 0.002874
3.12721 6.19282 7.16688 0.002052 -0.003825 -0.005707
1.09471 10.19782 9.27674 0.005539 0.014419 0.005153
13.40992 12.20012 9.92168 -0.020192 -0.006820 -0.002880
3.57751 0.31490 11.51717 0.003518 -0.000619 0.001056
4.73958 11.72935 11.00974 0.001927 0.007442 0.003028
13.25724 3.37977 11.20390 0.000220 -0.002865 0.005206
11.51581 3.44982 9.42684 0.014831 0.000655 0.002195
1.16674 5.02188 6.89933 -0.001518 -0.003780 -0.001702
2.91683 4.38699 8.52796 -0.016719 -0.005411 -0.003369
11.81681 7.32678 3.72586 0.000670 -0.009012 -0.002682
9.74244 8.45773 8.23156 -0.007607 0.000433 0.015146
7.79728 10.69374 2.46781 -0.004490 0.018130 0.003015
6.39328 12.60402 1.73918 -0.009121 -0.005021 -0.015408
7.89424 1.42028 5.01403 0.001220 -0.008547 -0.004228
9.30539 13.03827 5.75132 0.006412 0.006269 0.013323
4.06281 2.72789 3.07010 0.013900 -0.005266 -0.012355
2.85829 3.47286 1.01208 0.009129 -0.008346 0.004777
5.84301 1.52019 12.05403 -0.006827 -0.005403 0.009620
7.06580 0.84331 0.60724 -0.016390 0.007881 0.006751
11.30130 6.62952 10.35615 0.006429 0.004495 0.002676
3.73421 2.86943 12.23484 0.002652 -0.004220 0.009742
-----------------------------------------------------------------------------------
total drift: -0.017551 -0.020273 0.052912
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6478946841 eV
energy without entropy= -1428.6959001461 energy(sigma->0) = -1428.66389650
d Force = 0.2229135E-03[-0.656E-04, 0.511E-03] d Energy = 0.2798350E-03-0.569E-04
d Force =-0.1468003E+01[-0.147E+01,-0.147E+01] d Ewald =-0.1468004E+01 0.175E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3425326E-03 (-0.1224934E-01)
number of electron 692.0000091 magnetization
augmentation part 29.5080073 magnetization
free energy = -0.142864823960E+04 energy without entropy= -0.142869627933E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.2011919E-03 (-0.2559277E-03)
number of electron 692.0000091 magnetization
augmentation part 29.5078076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
0.9864
free energy = -0.142864844079E+04 energy without entropy= -0.142869646535E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1418570E-04 (-0.6822273E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5079607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
0.9669 1.9925
free energy = -0.142864842661E+04 energy without entropy= -0.142869646754E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.6423943E-06 (-0.3363095E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5079607 magnetization
free energy = -0.142864842596E+04 energy without entropy= -0.142869642148E+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 -55.2492 3 -55.2651 4 -57.1712 5 -55.1124
6 -55.3167 7 -55.3329 8 -55.2180 9 -57.2561 10 -57.2768
11 -55.3674 12 -54.4532 13 -54.3316 14 -55.8832 15 -54.3847
16 -54.5019 17 -55.6894 18 -54.2687 19 -54.3698 20 -55.4127
21 -54.4221 22 -54.2626 23 -57.4349 24 -55.5411 25 -55.5353
26 -57.4740 27 -55.4378 28 -55.5448 29 -55.5135 30 -55.3599
31 -57.4110 32 -57.4527 33 -55.3259 34 -54.1350 35 -54.0829
36 -55.4456 37 -53.8958 38 -54.1550 39 -55.5861 40 -54.1529
41 -54.3208 42 -55.2688 43 -54.2827 44 -54.1423 45 -57.3200
46 -55.3485 47 -55.4283 48 -57.3124 49 -55.2978 50 -55.4987
51 -55.2713 52 -55.2173 53 -56.9561 54 -57.5107 55 -55.3817
56 -54.2139 57 -54.3025 58 -55.7121 59 -54.1863 60 -54.2830
61 -55.9905 62 -54.3999 63 -54.5707 64 -55.4139 65 -54.6735
66 -54.5172 67 -57.2322 68 -55.4056 69 -55.4005 70 -57.2895
71 -55.2410 72 -55.3433 73 -55.3949 74 -55.3257 75 -57.3336
76 -57.1774 77 -55.3235 78 -54.1873 79 -54.2397 80 -55.7617
81 -54.1506 82 -54.1998 83 -56.4673 84 -55.0569 85 -55.0471
86 -56.0629 87 -55.1971 88 -54.6371 89 -57.8876 90 -55.6136
91 -55.6184 92 -57.7307 93 -55.4245 94 -55.4526 95 -55.4347
96 -55.4132 97 -57.3602 98 -57.3039 99 -55.4514 100 -54.5525
101 -54.4373 102 -55.8759 103 -54.3252 104 -54.5302 105 -55.4688
106 -53.7971 107 -53.8597 108 -53.6541 109 -53.9845 110 -54.0560
111 -70.2748 112 -70.6333 113 -70.9178 114 -70.8796 115 -70.6977
116 -70.5745 117 -70.6044 118 -70.7029 119 -71.2033 120 -70.8049
121 -77.2722 122 -75.8469 123 -75.8161 124 -75.9575 125 -76.0143
126 -76.8723 127 -76.1079 128 -76.1957 129 -76.1497 130 -76.1575
131 -77.3095 132 -76.0986 133 -75.9483 134 -75.5392 135 -75.7636
136 -77.1917 137 -75.8624 138 -76.0242 139 -76.0173 140 -75.8867
141 -77.1382 142 -76.7072 143 -76.4538 144 -76.0761 145 -75.9927
146 -37.9678 147 -38.1260 148 -37.6380 149 -37.6422 150 -37.7719
151 -37.7817 152 -37.4750 153 -37.5217 154 -37.7582 155 -37.6590
156 -38.4140 157 -38.2251 158 -37.2888 159 -37.4158 160 -36.9738
161 -37.2936 162 -37.3397 163 -37.4315 164 -37.5837 165 -37.4497
166 -38.2995 167 -38.1364 168 -37.2423 169 -37.7224 170 -37.4129
171 -37.4413 172 -37.6321 173 -37.7317 174 -38.0346 175 -37.8629
176 -38.1822 177 -38.2730 178 -37.2762 179 -37.6954 180 -37.3831
181 -37.2124 182 -37.8942 183 -38.1193 184 -38.1982 185 -37.7484
186 -38.3390 187 -38.3719 188 -37.7096 189 -37.7549 190 -37.6038
191 -37.8287 192 -36.8897 193 -37.0505 194 -37.3334 195 -37.5786
196 -39.8464 197 -36.8075
E-fermi : -0.3994 XC(G=0): -7.3467 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9973 2.00000
2 -22.6677 2.00000
3 -22.6632 2.00000
4 -22.6309 2.00000
5 -22.6199 2.00000
6 -22.5777 2.00000
7 -22.5560 2.00000
8 -22.5394 2.00000
9 -22.4721 2.00000
10 -22.4476 2.00000
11 -22.4102 2.00000
12 -22.3995 2.00000
13 -22.3544 2.00000
14 -22.2944 2.00000
15 -22.2267 2.00000
16 -22.1066 2.00000
17 -22.0874 2.00000
18 -21.9837 2.00000
19 -21.9353 2.00000
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22 -21.8672 2.00000
23 -21.7993 2.00000
24 -21.7418 2.00000
25 -21.4923 2.00000
26 -20.2853 2.00000
27 -19.9602 2.00000
28 -19.8921 2.00000
29 -19.8782 2.00000
30 -19.7756 2.00000
31 -19.7441 2.00000
32 -19.7339 2.00000
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35 -19.3863 2.00000
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99 -11.3245 2.00000
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104 -10.9947 2.00000
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108 -10.6939 2.00000
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110 -10.5727 2.00000
111 -10.5507 2.00000
112 -10.5333 2.00000
113 -10.4242 2.00000
114 -10.3813 2.00000
115 -10.3439 2.00000
116 -10.2707 2.00000
117 -10.2668 2.00000
118 -10.2076 2.00000
119 -10.1849 2.00000
120 -10.1127 2.00000
121 -10.0548 2.00000
122 -10.0072 2.00000
123 -9.9200 2.00000
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125 -9.7124 2.00000
126 -9.5764 2.00000
127 -9.4741 2.00000
128 -9.4179 2.00000
129 -9.3291 2.00000
130 -9.2183 2.00000
131 -9.1744 2.00000
132 -9.1155 2.00000
133 -9.1012 2.00000
134 -9.0428 2.00000
135 -8.9534 2.00000
136 -8.8607 2.00000
137 -8.8175 2.00000
138 -8.8007 2.00000
139 -8.7875 2.00000
140 -8.7113 2.00000
141 -8.7025 2.00000
142 -8.4669 2.00000
143 -8.4012 2.00000
144 -8.3543 2.00000
145 -8.2840 2.00000
146 -8.1436 2.00000
147 -8.1088 2.00000
148 -8.0813 2.00000
149 -8.0135 2.00000
150 -7.9040 2.00000
151 -7.8681 2.00000
152 -7.8499 2.00000
153 -7.8018 2.00000
154 -7.7824 2.00000
155 -7.7134 2.00000
156 -7.6755 2.00000
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158 -7.5760 2.00000
159 -7.5310 2.00000
160 -7.4275 2.00000
161 -7.3936 2.00000
162 -7.3456 2.00000
163 -7.2987 2.00000
164 -7.2162 2.00000
165 -7.1957 2.00000
166 -7.1584 2.00000
167 -7.1455 2.00000
168 -7.1211 2.00000
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170 -7.1026 2.00000
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175 -6.9661 2.00000
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206 -6.1280 2.00000
207 -6.1081 2.00000
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209 -6.0542 2.00000
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211 -6.0055 2.00000
212 -5.9955 2.00000
213 -5.9539 2.00000
214 -5.9438 2.00000
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216 -5.9072 2.00000
217 -5.8914 2.00000
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223 -5.7531 2.00000
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225 -5.6888 2.00000
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236 -5.4026 2.00000
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242 -5.2590 2.00000
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250 -5.0831 2.00000
251 -5.0568 2.00000
252 -5.0104 2.00000
253 -4.9779 2.00000
254 -4.9621 2.00000
255 -4.9424 2.00000
256 -4.9198 2.00000
257 -4.8542 2.00000
258 -4.8418 2.00000
259 -4.8179 2.00000
260 -4.7854 2.00000
261 -4.7714 2.00000
262 -4.7396 2.00000
263 -4.6966 2.00000
264 -4.6448 2.00000
265 -4.6306 2.00000
266 -4.5624 2.00000
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269 -4.3403 2.00000
270 -4.3166 2.00000
271 -4.2992 2.00000
272 -4.1508 2.00000
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274 -4.1112 2.00000
275 -4.0778 2.00000
276 -3.9940 2.00000
277 -3.9911 2.00000
278 -3.8637 2.00000
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280 -3.7063 2.00000
281 -3.6034 2.00000
282 -3.5622 2.00000
283 -3.4565 2.00000
284 -3.4480 2.00000
285 -3.4172 2.00000
286 -3.4075 2.00000
287 -3.2662 2.00000
288 -3.1401 2.00000
289 -3.0609 2.00000
290 -2.9858 2.00000
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311 -2.3596 2.00000
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315 -2.2390 2.00000
316 -2.2227 2.00000
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322 -1.8725 2.00000
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324 -1.8193 2.00000
325 -1.8093 2.00000
326 -1.7960 2.00000
327 -1.7813 2.00000
328 -1.7507 2.00000
329 -1.6935 2.00000
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332 -1.5641 2.00000
333 -1.5566 2.00000
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338 -1.4121 2.00000
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341 -1.2139 2.00000
342 -0.9053 2.00203
343 -0.7338 2.03956
344 -0.6487 2.07078
345 -0.5590 1.97901
346 -0.5363 1.90863
347 0.4828 -0.00000
348 0.5856 -0.00000
349 0.7830 -0.00000
350 0.8424 -0.00000
351 1.0171 -0.00000
352 1.1426 -0.00000
353 1.5986 -0.00000
354 1.6243 -0.00000
355 1.7690 -0.00000
356 1.7930 -0.00000
357 1.8418 -0.00000
358 1.9072 -0.00000
359 1.9178 -0.00000
360 2.1127 -0.00000
361 2.1743 -0.00000
362 2.6783 -0.00000
363 2.9228 -0.00000
364 3.0184 -0.00000
365 3.0280 -0.00000
366 3.0756 -0.00000
367 3.1698 -0.00000
368 3.1852 -0.00000
369 3.2290 -0.00000
370 3.2986 -0.00000
371 3.3143 -0.00000
372 3.3544 -0.00000
373 3.3834 -0.00000
374 3.4754 -0.00000
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376 3.5495 -0.00000
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379 3.6867 -0.00000
380 3.7776 -0.00000
381 3.8149 -0.00000
382 3.9922 -0.00000
383 4.0666 -0.00000
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395 4.8651 -0.00000
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399 5.0082 0.00000
400 5.0277 0.00000
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403 5.1041 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 -18.584 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 -4.352 -0.453 -0.033 -0.308 -0.106 -0.004 -0.069
-4.352 2.229 0.287 0.053 0.236 0.067 0.003 0.045
-0.453 0.287 1.888 -0.198 0.246 0.204 -0.039 0.035
-0.033 0.053 -0.198 1.400 0.210 -0.039 0.119 0.027
-0.308 0.236 0.246 0.210 1.521 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 -3807.26856 175.71697 -2935.14430 -162.07895 2240.91193 1153.83858
Hartree 6030.81461 9719.53947 6541.87879 -295.36630 1142.68985 230.25706
E(xc) -2772.66500 -2774.23987 -2772.01701 1.03103 5.74980 4.94909
Local -10858.23111-18615.67708-12292.59948 485.01241 -3313.33484 -1303.00289
n-local -1259.66455 -1258.67681 -1258.01447 -8.25909 0.19486 -5.23557
augment 137.12085 139.38077 140.79412 -0.37042 2.30569 0.18651
Kinetic 11613.67287 11701.67063 11660.30308 -17.78519 -79.76647 -76.55742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4065203 -16.4715427 -18.9848826 2.1834842 -1.2491867 4.4353495
in kB -13.3088090 -10.7424789 -12.3816394 1.4240338 -0.8146998 2.8926646
external PRESSURE = -12.1443091 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.509E+02 -.120E+02 -.782E+02 0.544E+02 0.132E+02 0.805E+02 -.351E+01 -.118E+01 -.228E+01 -.647E-04 -.196E-02 0.456E-03
-.577E+02 0.721E+02 -.965E+02 0.582E+02 -.728E+02 0.971E+02 -.503E+00 0.635E+00 -.591E+00 -.208E-03 -.963E-03 0.616E-04
-.535E+02 -.242E+02 -.196E+02 0.541E+02 0.252E+02 0.193E+02 -.588E+00 -.106E+01 0.231E+00 0.106E-02 -.969E-03 -.300E-03
-.313E+02 -.250E+01 -.578E+01 0.348E+02 0.338E+01 0.841E+01 -.355E+01 -.869E+00 -.262E+01 0.184E-02 -.206E-02 0.523E-03
-.560E+02 -.753E+02 -.331E+01 0.562E+02 0.787E+02 0.161E+01 -.162E+00 -.337E+01 0.169E+01 0.991E-03 0.557E-05 -.944E-03
-.609E+02 -.660E+01 0.429E+01 0.604E+02 0.706E+01 -.545E+01 0.521E+00 -.462E+00 0.115E+01 0.160E-03 -.125E-03 -.635E-03
-.407E+02 0.111E+03 -.420E+02 0.402E+02 -.112E+03 0.417E+02 0.450E+00 0.108E+01 0.270E+00 -.538E-03 -.976E-03 0.276E-03
-.369E+02 0.151E+03 -.124E+03 0.366E+02 -.154E+03 0.125E+03 0.258E+00 0.291E+01 -.121E+01 -.430E-03 -.219E-03 0.155E-03
-.101E+02 0.714E+02 0.291E+02 0.762E+01 -.723E+02 -.325E+02 0.249E+01 0.846E+00 0.348E+01 -.420E-03 -.182E-02 0.685E-03
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0.370E+02 -.385E+02 0.105E+03 -.374E+02 0.390E+02 -.108E+03 0.478E+00 -.554E+00 0.258E+01 -.329E-02 -.310E-03 0.799E-03
0.971E+02 -.633E+02 0.128E+03 -.980E+02 0.642E+02 -.130E+03 0.887E+00 -.927E+00 0.109E+01 -.153E-02 -.153E-02 0.561E-03
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-.778E+02 0.201E+02 -.188E+02 0.788E+02 -.198E+02 0.185E+02 -.108E+01 -.256E+00 0.352E+00 -.140E-02 0.275E-03 -.783E-03
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0.233E+02 -.376E+02 -.135E+03 -.249E+02 0.385E+02 0.137E+03 0.161E+01 -.884E+00 -.269E+01 -.268E-03 0.130E-03 -.609E-03
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0.409E+02 -.329E+02 0.623E+02 -.440E+02 0.379E+02 -.646E+02 0.311E+01 -.493E+01 0.233E+01 -.149E-02 0.847E-03 0.582E-03
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0.186E+02 0.140E+02 0.305E+02 -.144E+02 -.196E+02 -.292E+02 -.421E+01 0.558E+01 -.137E+01 -.179E-02 0.272E-02 -.251E-03
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0.645E+02 -.304E+01 0.326E+02 -.686E+02 0.493E+01 -.390E+02 0.416E+01 -.189E+01 0.643E+01 0.171E-02 0.133E-03 0.271E-02
0.113E+03 -.495E+02 -.863E+02 -.115E+03 0.506E+02 0.882E+02 0.182E+01 -.100E+01 -.193E+01 0.379E-02 -.116E-02 0.776E-03
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-----------------------------------------------------------------------------------------------
0.110E+02 0.400E+01 0.596E+02 0.165E-11 0.529E-12 -.579E-12 -.109E+02 -.400E+01 -.595E+02 -.393E-01 -.199E-01 -.437E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62526 6.00323 11.88912 -0.008231 -0.001145 -0.006428
0.31236 6.71272 12.49081 -0.000729 -0.009954 0.002544
0.39648 7.98341 11.90341 0.002275 0.002407 0.002099
12.78791 8.08872 10.87050 0.011511 0.003880 0.002523
1.31651 8.93299 12.33306 -0.011164 -0.003678 -0.008656
2.12574 8.52861 13.38818 -0.007152 0.002315 -0.012550
2.05138 7.25090 0.49056 -0.004757 -0.007186 0.004179
1.14946 6.29073 0.04785 0.003093 0.001104 0.002720
2.89394 7.23480 1.71341 0.003799 0.001664 0.000805
3.01408 9.36906 0.75423 0.011925 -0.008387 0.016375
3.65455 9.14374 3.12602 0.003055 0.005464 -0.001512
4.59552 10.16272 3.26122 -0.002981 -0.002687 0.001261
4.68708 10.87911 4.45608 0.003227 0.003694 -0.004459
3.83190 10.55498 5.50730 0.007400 0.007430 0.003971
2.89364 9.52295 5.37872 0.009273 0.008364 -0.000871
2.80522 8.81819 4.19261 -0.001972 0.000516 0.000006
4.48444 12.35759 7.02577 0.009722 0.005864 0.000491
5.87295 12.45769 7.06675 0.005025 0.002095 0.005718
6.45123 0.04815 7.64639 0.000768 -0.007746 -0.000096
5.63775 1.05522 8.16803 -0.009267 -0.003798 -0.014281
4.24568 0.96311 8.08139 -0.007973 -0.009976 -0.002276
3.67407 13.38038 7.50622 0.000888 -0.007124 0.004641
7.17747 2.08129 9.87607 0.004340 0.015965 0.007692
7.30042 3.45645 10.43473 -0.003162 -0.018764 -0.009961
6.35296 4.27049 9.80592 0.004723 -0.004650 -0.001282
5.67026 3.46836 8.76865 0.009545 0.008378 0.007243
6.15805 5.60716 10.13811 -0.001794 -0.008230 -0.005451
7.02851 6.09432 11.10449 -0.000330 0.011240 0.006187
7.99724 5.28861 11.70847 -0.006238 0.008877 -0.000298
8.15716 3.93862 11.41792 -0.005878 0.008068 0.003347
8.85312 6.14840 12.55437 0.005348 -0.000846 0.005252
7.22775 7.49185 11.57054 -0.000607 0.000035 -0.000405
9.27999 8.60650 12.52765 0.011169 0.010325 -0.006174
10.26843 8.55902 0.04636 -0.001301 0.000409 0.007729
11.25577 9.53480 0.08266 -0.002177 0.001892 -0.006989
11.23742 10.58084 12.63399 0.006384 0.008733 0.004340
10.21748 10.67278 11.68752 0.001670 -0.001519 -0.009336
9.24118 9.68383 11.62741 -0.000985 -0.001373 0.001895
12.58468 12.02694 0.41844 0.009114 0.004985 0.012512
0.45263 12.15180 0.79911 0.006078 0.005446 -0.003551
0.76792 12.55073 2.10382 0.006461 -0.003616 -0.005786
13.20581 12.85675 2.99088 0.001187 0.003125 -0.003695
11.87305 12.83826 2.55648 0.003611 -0.001892 0.001850
11.55729 12.40939 1.28340 -0.002288 0.005575 -0.001562
12.54887 12.37968 5.28474 0.013644 0.007679 0.002735
12.60218 13.09844 6.56307 -0.006087 -0.008341 0.002371
0.18717 0.47836 6.49645 -0.006221 0.002283 0.015179
0.67280 0.52480 5.07358 0.000702 -0.002106 -0.012096
0.60553 1.17191 7.62921 0.008791 -0.006910 0.000231
13.30544 0.97116 8.77809 -0.001101 0.004016 -0.014777
12.14121 0.20795 8.75485 -0.004954 -0.001260 -0.001458
11.77710 12.96057 7.66753 0.000227 0.003172 0.000969
11.44669 0.31404 10.05025 0.016231 0.010716 -0.000723
0.03822 1.49801 10.19130 -0.002215 -0.011333 0.002036
11.90891 1.48577 12.20575 0.000600 -0.000731 0.011239
10.55831 1.50050 12.60235 -0.003564 0.001726 -0.003099
10.19187 1.94912 0.40000 -0.001511 -0.002710 -0.004901
11.16279 2.41436 1.28850 0.000534 -0.006067 -0.007754
12.50895 2.37403 0.91746 0.011047 -0.001295 -0.003946
12.88285 1.90172 13.13291 0.004751 0.000270 -0.003835
9.76766 3.41352 3.04895 -0.021322 0.013826 0.002684
8.81700 4.06200 2.25209 0.007943 -0.004804 -0.000015
7.75377 4.74560 2.85027 0.008961 -0.006953 -0.012033
7.62835 4.78582 4.23742 0.003590 -0.006841 0.001477
8.57420 4.12115 5.03087 0.017643 -0.016301 -0.003566
9.63191 3.43513 4.44586 0.005120 -0.002972 -0.005288
5.39378 5.41210 5.40743 0.009225 -0.001252 -0.009591
5.11712 6.55385 6.35388 -0.004009 0.012592 0.003425
6.22687 7.40778 6.34448 0.008338 0.000513 -0.008030
7.17617 6.91459 5.32275 -0.017566 -0.005025 0.007313
6.36966 8.49342 7.20560 0.002930 -0.018607 -0.017149
5.29774 8.70545 8.06012 -0.003078 -0.007101 0.001924
4.14467 7.91866 8.02347 0.007797 -0.004550 -0.008150
4.02236 6.81032 7.18116 -0.004376 0.003279 0.004668
3.14175 8.54638 8.93169 0.012339 0.002632 -0.002907
5.09782 9.81100 9.02615 -0.005712 -0.002387 0.008265
3.03729 10.84191 9.99846 -0.007204 0.010103 0.005260
1.67267 10.99944 9.73017 -0.003024 -0.013490 -0.004310
1.00772 12.17190 10.08101 0.018822 0.002401 0.005669
1.71513 13.25060 10.62006 -0.012085 0.018801 0.001910
3.04555 13.05093 11.00388 -0.001587 -0.007608 0.003028
3.69921 11.85144 10.72012 -0.010682 -0.008202 -0.006375
1.51014 3.63111 10.01805 0.030217 -0.004345 0.030590
0.10338 3.07311 10.19116 -0.011123 0.000679 -0.008016
12.57236 3.61000 9.21334 -0.011460 -0.003144 0.003868
12.96364 4.32457 8.13212 -0.006696 -0.008975 0.006463
0.90000 4.53992 7.83999 0.010273 -0.005499 -0.006727
1.86374 4.18064 8.71804 0.018460 -0.006246 0.003515
11.08051 5.90007 7.93702 -0.006279 0.012063 -0.003549
10.87245 7.02970 7.02456 0.003820 -0.010712 0.003542
11.51234 6.74519 5.80918 -0.005500 -0.003581 0.004565
12.29256 5.49471 5.98930 0.002629 0.004257 -0.021546
11.38635 7.57398 4.69668 0.002518 -0.006787 0.000430
10.63059 8.72124 4.91523 -0.005846 0.003304 0.007970
10.11013 9.05106 6.16873 -0.006536 0.011660 -0.006969
10.19059 8.21299 7.26868 0.003587 -0.005313 -0.002533
9.33217 10.29978 6.04699 0.013944 -0.015849 -0.016214
10.09774 9.70780 3.93881 0.003426 -0.005420 -0.006077
8.61963 11.73925 4.16601 0.005135 -0.003690 -0.002824
7.82732 11.63406 3.01907 -0.008095 0.002784 -0.006203
7.04687 12.71359 2.60295 0.003222 0.011989 0.011719
7.06158 0.36504 3.34641 0.014271 -0.010727 0.002439
7.89878 0.48191 4.46249 -0.002002 0.011543 0.006997
8.67757 12.95031 4.86789 -0.023701 0.014636 -0.023226
5.60998 1.72875 1.95296 -0.004825 0.004328 0.005592
4.43042 2.46870 2.07607 -0.003640 0.010039 0.004992
3.77000 2.87922 0.92083 -0.007774 0.005193 0.004313
4.26689 2.54618 13.12763 -0.004573 0.000047 0.003845
5.44333 1.80336 13.02876 -0.004026 -0.000029 0.004051
6.13405 1.40038 0.70083 0.011075 -0.003688 -0.016786
12.08270 6.88921 10.96782 -0.004871 -0.034269 0.013206
3.39237 8.55533 1.85793 0.002860 0.005425 0.006372
6.19401 2.16616 8.85653 -0.003617 -0.006528 -0.010884
8.42168 7.48506 12.33516 0.013183 0.014520 -0.001925
13.38356 13.07332 4.38898 -0.003861 -0.004361 -0.000336
12.26865 1.06700 10.88994 -0.012305 0.003941 0.006997
6.70681 5.66354 4.90069 0.001033 0.014215 -0.003117
3.74110 9.71739 9.46316 -0.008848 0.011524 0.013881
12.04200 5.06176 7.33611 -0.003804 0.004222 0.009848
9.30642 10.61516 4.68430 -0.009776 0.010307 0.029191
3.80469 11.18189 6.72806 -0.002810 0.005258 -0.000193
12.20972 4.87746 12.13351 0.004325 0.009621 0.003574
12.53937 8.99122 10.08383 -0.004286 0.007543 -0.008947
3.08880 6.31378 2.49195 0.003689 0.003019 0.000154
3.31968 10.54131 0.60378 0.005083 0.005732 -0.001821
12.26310 11.52932 12.63328 -0.005637 -0.012171 -0.009066
7.74922 1.06487 10.23097 -0.003408 0.005627 0.006622
4.82530 3.84250 7.96646 0.010740 0.001688 0.008091
9.77019 5.79191 13.27714 -0.010713 0.005666 -0.007862
6.52549 8.46425 11.33677 -0.000026 -0.002775 -0.000570
10.91369 2.79619 2.59874 -0.011751 0.006807 0.015712
11.93977 11.34556 5.04598 -0.002362 0.001458 -0.002976
1.50678 1.25546 4.57080 0.001636 -0.000051 0.001461
10.34192 13.38018 10.30498 -0.005008 0.002279 0.003728
2.29403 3.68065 10.97341 -0.025895 0.000018 -0.039798
1.21854 1.00364 10.83026 0.006673 -0.023098 -0.003105
4.69371 4.46498 5.11620 -0.006497 -0.004994 -0.003190
8.17769 7.46948 4.89153 -0.008861 -0.007029 -0.000027
2.00435 8.14516 9.14881 -0.008810 -0.007908 0.000592
5.90815 10.65551 9.35963 -0.000705 0.000903 -0.001485
6.25098 1.44882 3.14764 0.013147 -0.009251 0.002931
10.53229 5.69300 9.01854 0.003734 -0.000269 -0.005194
13.03301 4.92781 5.20505 -0.003428 -0.001283 0.001262
8.77739 10.91679 6.95296 -0.004451 0.003167 0.003557
10.24072 9.73103 2.73110 0.005356 -0.007472 0.000323
1.35749 9.93689 11.91544 0.001390 -0.003864 -0.000089
1.05574 5.30818 0.51139 -0.001085 0.002474 0.001078
5.23294 10.42323 2.41891 0.000955 0.004028 0.003107
5.40305 11.69368 4.54847 0.002313 0.001003 0.000914
2.21552 9.31387 6.20590 -0.012289 0.000208 0.013236
2.05844 8.03260 4.08050 -0.004833 0.001364 0.002922
6.51779 11.65036 6.72569 -0.006058 0.012677 0.004484
7.53428 0.10608 7.74343 -0.002162 -0.008059 -0.000146
3.62041 1.74547 8.50524 -0.002199 -0.002723 0.001176
2.59646 13.23588 7.49287 0.007932 0.011745 0.000387
5.40604 6.22512 9.65051 -0.000368 0.017195 -0.003533
8.92680 3.33049 11.89228 0.008917 -0.010873 0.006803
10.28089 7.75574 0.77552 0.000509 0.011492 -0.003983
12.01897 9.49924 0.85846 -0.000943 -0.000861 0.001721
10.18190 11.51622 11.00051 0.004991 -0.005774 -0.001579
8.45092 9.76285 10.88174 0.006290 0.000990 -0.000156
1.25137 11.88720 0.10599 -0.003572 0.000807 0.004970
1.80899 12.57977 2.42748 -0.003639 -0.001146 -0.003508
11.07488 13.13535 3.23664 0.002477 -0.002988 -0.007989
10.51864 12.34398 0.96220 0.003711 0.002285 -0.003237
1.47183 1.83149 7.59734 -0.006616 -0.004929 0.002663
10.91477 12.29210 7.70050 0.000450 0.001806 -0.001950
9.79126 1.12899 11.92481 0.002910 0.001987 0.004930
9.14312 1.91328 0.69424 0.002402 -0.000387 -0.005919
13.26802 2.69000 1.63532 -0.009204 -0.001882 -0.004782
0.47079 1.85847 12.88011 -0.004465 0.000538 0.005614
8.94282 4.09961 1.17294 -0.005078 0.002254 0.011394
7.03571 5.28279 2.22907 -0.004448 0.002001 -0.004953
8.48916 4.16536 6.11905 -0.005351 0.003408 0.000553
10.38345 2.92821 5.05404 -0.014324 0.011479 -0.004377
7.24310 9.14470 7.21243 0.004666 0.005351 0.003097
3.12686 6.19283 7.16660 -0.000048 -0.004877 -0.005712
1.09437 10.19779 9.27681 0.002871 0.009513 0.002560
13.40946 12.19991 9.92171 -0.017309 -0.006696 -0.002591
3.57732 0.31461 11.51717 0.001307 -0.004125 -0.001090
4.73916 11.72923 11.00955 0.004562 0.005511 0.003129
13.25779 3.37980 11.20397 0.001764 -0.004308 0.000175
11.51601 3.45004 9.42732 0.013960 0.001074 0.001260
1.16661 5.02133 6.89890 -0.000245 -0.001891 -0.006002
2.91685 4.38629 8.52708 -0.012821 -0.004609 -0.004033
11.81662 7.32654 3.72588 0.000729 -0.008794 -0.004642
9.74248 8.45743 8.23179 -0.005332 -0.000651 0.010695
7.79721 10.69399 2.46803 -0.004247 0.014869 0.001631
6.39356 12.60425 1.73921 -0.006519 -0.004654 -0.011869
7.89484 1.42042 5.01428 0.000219 -0.014716 -0.008313
9.30552 13.03812 5.75158 0.007666 0.006093 0.014442
4.06375 2.72844 3.07042 0.009629 -0.001862 -0.001428
2.85852 3.47305 1.01284 0.011192 -0.009827 0.004396
5.84212 1.51974 12.05421 -0.006640 -0.005706 0.009798
7.06548 0.84322 0.60701 -0.005205 0.001561 0.004966
11.30178 6.62890 10.35633 0.004782 0.003261 0.002260
3.73349 2.86894 12.23546 0.000638 -0.003212 0.006147
-----------------------------------------------------------------------------------
total drift: -0.012249 -0.026314 0.055136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6484259630 eV
energy without entropy= -1428.6964214751 energy(sigma->0) = -1428.66442447
d Force = 0.4848427E-03[ 0.367E-03, 0.602E-03] d Energy = 0.5312788E-03-0.464E-04
d Force =-0.1158852E+01[-0.116E+01,-0.116E+01] d Ewald =-0.1158852E+01-0.705E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000531 1 .order -0.000485 -0.000602 -0.000367
(g-gl).g = 0.357E-02 g.g = 0.362E-02 gl.gl = 0.310E-02
g(Force) = 0.362E-02 g(Stress)= 0.000E+00 ortho =-0.219E-03
gamma = 1.14962
trial = 0.17853
opt step = 0.27691 (harmonic = 0.45806) maximal distance =0.00164385
next E = -1428.648535 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1294320E-03 (-0.3728276E-02)
number of electron 692.0000091 magnetization
augmentation part 29.5083280 magnetization
free energy = -0.142864855604E+04 energy without entropy= -0.142869657074E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.6220365E-04 (-0.7834424E-04)
number of electron 692.0000091 magnetization
augmentation part 29.5081989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
0.9862
free energy = -0.142864861824E+04 energy without entropy= -0.142869662192E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.4355854E-05 (-0.1839805E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5081989 magnetization
free energy = -0.142864861389E+04 energy without entropy= -0.142869662955E+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 -55.2495 3 -55.2651 4 -57.1705 5 -55.1123
6 -55.3169 7 -55.3330 8 -55.2185 9 -57.2560 10 -57.2765
11 -55.3668 12 -54.4531 13 -54.3314 14 -55.8836 15 -54.3843
16 -54.5015 17 -55.6901 18 -54.2692 19 -54.3705 20 -55.4132
21 -54.4225 22 -54.2629 23 -57.4345 24 -55.5412 25 -55.5353
26 -57.4736 27 -55.4377 28 -55.5446 29 -55.5132 30 -55.3599
31 -57.4113 32 -57.4527 33 -55.3253 34 -54.1346 35 -54.0823
36 -55.4452 37 -53.8957 38 -54.1548 39 -55.5859 40 -54.1533
41 -54.3211 42 -55.2686 43 -54.2827 44 -54.1421 45 -57.3198
46 -55.3485 47 -55.4283 48 -57.3124 49 -55.2976 50 -55.4988
51 -55.2715 52 -55.2176 53 -56.9560 54 -57.5107 55 -55.3815
56 -54.2140 57 -54.3026 58 -55.7120 59 -54.1859 60 -54.2827
61 -55.9905 62 -54.4005 63 -54.5713 64 -55.4145 65 -54.6736
66 -54.5172 67 -57.2325 68 -55.4058 69 -55.4003 70 -57.2894
71 -55.2406 72 -55.3433 73 -55.3954 74 -55.3262 75 -57.3330
76 -57.1768 77 -55.3241 78 -54.1879 79 -54.2403 80 -55.7623
81 -54.1507 82 -54.1999 83 -56.4679 84 -55.0567 85 -55.0468
86 -56.0632 87 -55.1971 88 -54.6375 89 -57.8877 90 -55.6133
91 -55.6182 92 -57.7311 93 -55.4243 94 -55.4526 95 -55.4348
96 -55.4132 97 -57.3597 98 -57.3037 99 -55.4520 100 -54.5524
101 -54.4374 102 -55.8766 103 -54.3261 104 -54.5306 105 -55.4695
106 -53.7973 107 -53.8596 108 -53.6541 109 -53.9842 110 -54.0560
111 -70.2743 112 -70.6320 113 -70.9179 114 -70.8793 115 -70.6983
116 -70.5756 117 -70.6067 118 -70.7030 119 -71.2039 120 -70.8059
121 -77.2740 122 -75.8478 123 -75.8153 124 -75.9575 125 -76.0143
126 -76.8732 127 -76.1075 128 -76.1943 129 -76.1496 130 -76.1578
131 -77.3074 132 -76.0981 133 -75.9481 134 -75.5386 135 -75.7645
136 -77.1901 137 -75.8629 138 -76.0229 139 -76.0163 140 -75.8858
141 -77.1398 142 -76.7076 143 -76.4546 144 -76.0749 145 -75.9922
146 -37.9682 147 -38.1266 148 -37.6371 149 -37.6439 150 -37.7742
151 -37.7806 152 -37.4757 153 -37.5224 154 -37.7581 155 -37.6588
156 -38.4137 157 -38.2246 158 -37.2882 159 -37.4155 160 -36.9740
161 -37.2937 162 -37.3408 163 -37.4319 164 -37.5837 165 -37.4501
166 -38.2992 167 -38.1367 168 -37.2421 169 -37.7232 170 -37.4129
171 -37.4407 172 -37.6326 173 -37.7325 174 -38.0347 175 -37.8623
176 -38.1803 177 -38.2738 178 -37.2775 179 -37.6955 180 -37.3821
181 -37.2126 182 -37.8931 183 -38.1193 184 -38.1992 185 -37.7491
186 -38.3394 187 -38.3709 188 -37.7098 189 -37.7541 190 -37.6032
191 -37.8294 192 -36.8922 193 -37.0496 194 -37.3324 195 -37.5807
196 -39.8462 197 -36.8081
E-fermi : -0.3994 XC(G=0): -7.3467 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9979 2.00000
2 -22.6702 2.00000
3 -22.6637 2.00000
4 -22.6301 2.00000
5 -22.6185 2.00000
6 -22.5790 2.00000
7 -22.5578 2.00000
8 -22.5385 2.00000
9 -22.4737 2.00000
10 -22.4468 2.00000
11 -22.4095 2.00000
12 -22.3991 2.00000
13 -22.3528 2.00000
14 -22.2953 2.00000
15 -22.2273 2.00000
16 -22.1053 2.00000
17 -22.0891 2.00000
18 -21.9819 2.00000
19 -21.9348 2.00000
20 -21.9058 2.00000
21 -21.8830 2.00000
22 -21.8664 2.00000
23 -21.7985 2.00000
24 -21.7422 2.00000
25 -21.4956 2.00000
26 -20.2860 2.00000
27 -19.9599 2.00000
28 -19.8923 2.00000
29 -19.8784 2.00000
30 -19.7759 2.00000
31 -19.7429 2.00000
32 -19.7342 2.00000
33 -19.6957 2.00000
34 -19.6526 2.00000
35 -19.3864 2.00000
36 -18.1684 2.00000
37 -18.1074 2.00000
38 -17.9791 2.00000
39 -17.9336 2.00000
40 -17.7622 2.00000
41 -17.2869 2.00000
42 -17.1341 2.00000
43 -17.1183 2.00000
44 -16.9776 2.00000
45 -16.9083 2.00000
46 -16.8508 2.00000
47 -16.7667 2.00000
48 -16.6896 2.00000
49 -16.5933 2.00000
50 -16.4025 2.00000
51 -16.0239 2.00000
52 -15.9582 2.00000
53 -15.8625 2.00000
54 -15.7566 2.00000
55 -15.6305 2.00000
56 -15.3696 2.00000
57 -15.2776 2.00000
58 -15.2577 2.00000
59 -15.0711 2.00000
60 -15.0179 2.00000
61 -14.9968 2.00000
62 -14.7865 2.00000
63 -14.7552 2.00000
64 -14.7271 2.00000
65 -14.4251 2.00000
66 -14.3371 2.00000
67 -14.2874 2.00000
68 -14.2280 2.00000
69 -14.1975 2.00000
70 -14.1787 2.00000
71 -14.0913 2.00000
72 -14.0283 2.00000
73 -13.9910 2.00000
74 -13.9730 2.00000
75 -13.9291 2.00000
76 -13.8696 2.00000
77 -13.7147 2.00000
78 -13.6435 2.00000
79 -13.4938 2.00000
80 -13.3864 2.00000
81 -13.0464 2.00000
82 -12.9254 2.00000
83 -12.8884 2.00000
84 -12.7924 2.00000
85 -12.6646 2.00000
86 -12.5750 2.00000
87 -12.5530 2.00000
88 -12.5085 2.00000
89 -12.4517 2.00000
90 -12.2916 2.00000
91 -12.1771 2.00000
92 -12.0062 2.00000
93 -11.9760 2.00000
94 -11.7502 2.00000
95 -11.7038 2.00000
96 -11.6242 2.00000
97 -11.4678 2.00000
98 -11.4544 2.00000
99 -11.3252 2.00000
100 -11.2140 2.00000
101 -11.1690 2.00000
102 -11.0725 2.00000
103 -11.0449 2.00000
104 -10.9951 2.00000
105 -10.9843 2.00000
106 -10.8989 2.00000
107 -10.8346 2.00000
108 -10.6941 2.00000
109 -10.6571 2.00000
110 -10.5728 2.00000
111 -10.5509 2.00000
112 -10.5335 2.00000
113 -10.4241 2.00000
114 -10.3813 2.00000
115 -10.3437 2.00000
116 -10.2709 2.00000
117 -10.2670 2.00000
118 -10.2075 2.00000
119 -10.1852 2.00000
120 -10.1129 2.00000
121 -10.0550 2.00000
122 -10.0072 2.00000
123 -9.9202 2.00000
124 -9.8011 2.00000
125 -9.7126 2.00000
126 -9.5766 2.00000
127 -9.4744 2.00000
128 -9.4183 2.00000
129 -9.3293 2.00000
130 -9.2184 2.00000
131 -9.1748 2.00000
132 -9.1155 2.00000
133 -9.1016 2.00000
134 -9.0429 2.00000
135 -8.9535 2.00000
136 -8.8609 2.00000
137 -8.8177 2.00000
138 -8.8010 2.00000
139 -8.7877 2.00000
140 -8.7116 2.00000
141 -8.7027 2.00000
142 -8.4672 2.00000
143 -8.4017 2.00000
144 -8.3546 2.00000
145 -8.2844 2.00000
146 -8.1437 2.00000
147 -8.1088 2.00000
148 -8.0812 2.00000
149 -8.0137 2.00000
150 -7.9042 2.00000
151 -7.8681 2.00000
152 -7.8500 2.00000
153 -7.8019 2.00000
154 -7.7827 2.00000
155 -7.7135 2.00000
156 -7.6756 2.00000
157 -7.6288 2.00000
158 -7.5764 2.00000
159 -7.5314 2.00000
160 -7.4274 2.00000
161 -7.3938 2.00000
162 -7.3459 2.00000
163 -7.2988 2.00000
164 -7.2164 2.00000
165 -7.1959 2.00000
166 -7.1585 2.00000
167 -7.1456 2.00000
168 -7.1213 2.00000
169 -7.1194 2.00000
170 -7.1025 2.00000
171 -7.0545 2.00000
172 -7.0322 2.00000
173 -7.0215 2.00000
174 -7.0050 2.00000
175 -6.9660 2.00000
176 -6.9361 2.00000
177 -6.9143 2.00000
178 -6.8923 2.00000
179 -6.8567 2.00000
180 -6.8245 2.00000
181 -6.8163 2.00000
182 -6.7997 2.00000
183 -6.7496 2.00000
184 -6.7431 2.00000
185 -6.6912 2.00000
186 -6.6849 2.00000
187 -6.6637 2.00000
188 -6.6350 2.00000
189 -6.5890 2.00000
190 -6.5700 2.00000
191 -6.5230 2.00000
192 -6.4811 2.00000
193 -6.4612 2.00000
194 -6.4395 2.00000
195 -6.3989 2.00000
196 -6.3858 2.00000
197 -6.3797 2.00000
198 -6.3594 2.00000
199 -6.3387 2.00000
200 -6.2968 2.00000
201 -6.2723 2.00000
202 -6.2252 2.00000
203 -6.1940 2.00000
204 -6.1798 2.00000
205 -6.1454 2.00000
206 -6.1278 2.00000
207 -6.1083 2.00000
208 -6.1014 2.00000
209 -6.0544 2.00000
210 -6.0232 2.00000
211 -6.0055 2.00000
212 -5.9956 2.00000
213 -5.9539 2.00000
214 -5.9438 2.00000
215 -5.9207 2.00000
216 -5.9076 2.00000
217 -5.8914 2.00000
218 -5.8691 2.00000
219 -5.8535 2.00000
220 -5.8305 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 -3807.50718 175.65432 -2934.20477 -161.97938 2240.93685 1154.21815
Hartree 6030.78283 9719.69608 6542.32483 -295.29317 1142.66515 230.41955
E(xc) -2772.67453 -2774.24951 -2772.02298 1.03134 5.74982 4.95028
Local -10857.96964-18615.81361-12293.91740 484.82598 -3313.32425 -1303.50530
n-local -1259.67751 -1258.69417 -1258.03956 -8.26054 0.19587 -5.24065
augment 137.11953 139.38025 140.79377 -0.37025 2.30520 0.18559
Kinetic 11613.74668 11701.76345 11660.30606 -17.78613 -79.77347 -76.57328
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3654379 -16.4488179 -18.9456630 2.1678466 -1.2448343 4.4543424
in kB -13.2820156 -10.7276582 -12.3560610 1.4138352 -0.8118612 2.9050515
external PRESSURE = -12.1219116 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.729E+02 0.112E+02 -.766E+00 -.786E+02 -.119E+02 0.195E+01 0.572E+01 0.766E+00 -.118E+01 0.917E-04 -.449E-04 -.234E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.149E+01 -.250E+01 0.516E+01 -.208E-03 0.339E-03 0.666E-05
-.409E+02 -.183E+02 0.151E+02 0.467E+02 0.194E+02 -.162E+02 -.576E+01 -.105E+01 0.105E+01 0.222E-03 0.265E-03 0.604E-03
-.405E+02 0.216E+02 0.638E+02 0.428E+02 -.230E+02 -.691E+02 -.231E+01 0.134E+01 0.526E+01 0.182E-03 0.125E-03 -.675E-04
0.240E+02 -.179E+02 -.566E+02 -.264E+02 0.192E+02 0.619E+02 0.239E+01 -.138E+01 -.523E+01 -.169E-04 0.514E-04 -.164E-03
0.231E+02 0.500E+02 0.553E+02 -.232E+02 -.550E+02 -.583E+02 0.984E-01 0.504E+01 0.299E+01 0.921E-04 -.226E-04 -.235E-03
0.382E+02 0.215E+02 0.618E+02 -.417E+02 -.221E+02 -.664E+02 0.352E+01 0.598E+00 0.465E+01 0.641E-04 -.441E-03 0.404E-04
-.895E+00 -.466E+02 -.371E+02 0.842E+00 0.516E+02 0.401E+02 0.523E-01 -.506E+01 -.293E+01 -.255E-03 0.201E-03 0.192E-04
-.272E+02 -.337E+02 -.467E+02 0.305E+02 0.342E+02 0.515E+02 -.333E+01 -.459E+00 -.479E+01 -.387E-05 0.239E-03 -.167E-03
0.375E+02 -.163E+02 -.443E+02 -.395E+02 0.177E+02 0.497E+02 0.197E+01 -.143E+01 -.537E+01 -.969E-03 -.284E-03 0.269E-03
0.443E+02 -.303E+02 -.177E+02 -.490E+02 0.335E+02 0.182E+02 0.478E+01 -.314E+01 -.510E+00 -.441E-03 0.176E-04 -.675E-03
-.132E+02 0.260E+02 0.251E+02 0.153E+02 -.276E+02 -.302E+02 -.211E+01 0.154E+01 0.510E+01 0.173E-03 0.449E-03 -.183E-03
-.392E+02 0.367E+02 0.213E+02 0.442E+02 -.396E+02 -.219E+02 -.492E+01 0.296E+01 0.561E+00 0.365E-03 -.202E-03 0.110E-03
0.550E+02 0.358E+01 0.311E+02 -.605E+02 -.547E+01 -.354E+02 0.555E+01 0.189E+01 0.432E+01 0.513E-04 0.495E-03 0.410E-04
0.107E+02 -.186E+02 0.164E+02 -.137E+02 0.204E+02 -.213E+02 0.298E+01 -.181E+01 0.482E+01 0.139E-03 0.390E-03 -.579E-03
-----------------------------------------------------------------------------------------------
0.109E+02 0.399E+01 0.596E+02 0.819E-12 0.126E-11 0.249E-12 -.110E+02 -.403E+01 -.596E+02 0.301E-01 0.185E-01 0.323E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62544 6.00298 11.88933 -0.007879 0.003571 -0.006551
0.31239 6.71265 12.49100 0.001081 -0.011808 0.004590
0.39653 7.98328 11.90351 0.002048 -0.000228 0.002018
12.78805 8.08838 10.87056 0.011109 0.004789 0.002477
1.31657 8.93284 12.33305 -0.010337 -0.004909 -0.007309
2.12577 8.52853 13.38822 -0.006130 0.001463 -0.009783
2.05139 7.25084 0.49085 -0.005987 -0.004130 0.000383
1.14943 6.29066 0.04810 0.004726 0.002963 0.005300
2.89400 7.23491 1.71361 0.004092 0.003887 0.003189
3.01409 9.36908 0.75421 0.015539 -0.004546 0.018577
3.65444 9.14398 3.12618 0.005799 0.008142 -0.001919
4.59553 10.16293 3.26134 -0.002415 -0.002357 0.000142
4.68717 10.87935 4.45616 -0.003017 -0.000240 0.000140
3.83195 10.55526 5.50754 0.005110 0.001014 -0.005390
2.89345 9.52325 5.37897 0.016849 0.012575 -0.009533
2.80506 8.81857 4.19276 -0.005045 -0.000489 -0.000818
4.48465 12.35764 7.02592 0.008043 0.005917 0.000549
5.87310 12.45776 7.06694 0.006048 0.004190 0.007336
6.45139 0.04830 7.64661 -0.000118 -0.013124 -0.003239
5.63780 1.05530 8.16794 -0.004336 -0.000176 -0.009257
4.24580 0.96316 8.08141 -0.008637 -0.007304 -0.001882
3.67428 13.38042 7.50631 -0.002032 -0.006226 0.005159
7.17738 2.08142 9.87636 0.007216 0.009070 0.009059
7.30043 3.45665 10.43491 -0.003138 -0.020783 -0.009514
6.35312 4.27058 9.80589 0.005401 -0.000448 -0.000507
5.67062 3.46840 8.76856 0.005653 0.011609 0.006160
6.15829 5.60738 10.13806 -0.003475 -0.013636 -0.010944
7.02869 6.09442 11.10439 0.000128 0.016493 0.009843
7.99733 5.28887 11.70868 -0.008146 0.003852 -0.003105
8.15708 3.93883 11.41821 -0.005209 0.007564 0.004877
8.85314 6.14866 12.55452 -0.001102 0.001276 -0.002281
7.22786 7.49196 11.57048 0.005619 -0.000611 -0.001209
9.28026 8.60664 12.52751 0.008908 0.011969 -0.006670
10.26845 8.55945 0.04644 -0.001107 -0.002316 0.006735
11.25592 9.53503 0.08258 -0.002880 0.005299 -0.005289
11.23760 10.58111 12.63386 0.005304 0.003333 0.003219
10.21787 10.67272 11.68705 0.003075 -0.000484 -0.008100
9.24149 9.68382 11.62713 0.002796 -0.000895 -0.000745
12.58489 12.02706 0.41842 0.009723 0.003301 0.007529
0.45285 12.15185 0.79905 0.005130 0.006363 -0.000073
0.76799 12.55061 2.10387 0.006573 -0.002683 -0.006901
13.20578 12.85672 2.99081 0.002589 0.001055 -0.003950
11.87309 12.83821 2.55629 0.004505 -0.000266 0.003905
11.55744 12.40949 1.28319 -0.002344 0.006511 -0.000579
12.54893 12.37963 5.28477 0.007487 0.001449 -0.000764
12.60212 13.09847 6.56301 -0.007252 -0.009436 0.005358
0.18718 0.47832 6.49644 -0.008152 -0.000451 0.012560
0.67275 0.52466 5.07349 0.002051 -0.000510 -0.008608
0.60549 1.17171 7.62923 0.012087 -0.004705 -0.001876
13.30539 0.97107 8.77800 -0.003959 0.005205 -0.009318
12.14105 0.20806 8.75487 -0.004172 -0.003960 -0.009489
11.77695 12.96062 7.66744 0.001854 0.006368 0.003120
11.44659 0.31427 10.05013 0.007756 0.006803 0.001219
0.03811 1.49799 10.19126 -0.001383 -0.013527 -0.000039
11.90868 1.48577 12.20565 0.000855 0.001195 0.012878
10.55806 1.50064 12.60229 -0.002625 0.000392 -0.006149
10.19169 1.94919 0.39995 -0.000629 -0.002276 -0.007091
11.16266 2.41438 1.28838 -0.000994 -0.005443 -0.006992
12.50882 2.37397 0.91736 0.009182 -0.001149 -0.004931
12.88266 1.90171 13.13281 0.005221 -0.000623 -0.004544
9.76738 3.41357 3.04883 -0.016980 0.012418 0.001918
8.81683 4.06209 2.25198 0.006399 -0.005628 -0.000170
7.75356 4.74559 2.85019 0.008329 -0.005859 -0.013932
7.62824 4.78591 4.23728 0.002691 -0.009726 0.003826
8.57400 4.12117 5.03077 0.018685 -0.015556 -0.004147
9.63177 3.43525 4.44575 0.004983 -0.004490 -0.004929
5.39370 5.41215 5.40724 0.003025 -0.004662 -0.007943
5.11691 6.55388 6.35382 -0.003021 0.009409 -0.001235
6.22670 7.40765 6.34428 0.006682 0.006427 -0.002955
7.17598 6.91441 5.32266 -0.011111 0.002139 0.007342
6.36942 8.49333 7.20553 0.008972 -0.018101 -0.020510
5.29758 8.70534 8.06008 -0.003911 -0.006770 0.000866
4.14450 7.91865 8.02339 0.006244 -0.008210 -0.009598
4.02212 6.81031 7.18102 -0.003360 0.005585 0.005872
3.14172 8.54629 8.93163 -0.003976 0.000113 0.001321
5.09757 9.81088 9.02601 -0.003499 0.002576 0.012125
3.03698 10.84189 9.99839 -0.002895 0.005325 0.004798
1.67246 10.99935 9.73014 -0.005039 -0.011221 -0.003855
1.00753 12.17179 10.08096 0.017609 0.002536 0.006378
1.71496 13.25047 10.62005 -0.012546 0.014767 0.000422
3.04541 13.05072 11.00383 -0.002344 -0.004312 0.004450
3.69902 11.85126 10.72001 -0.012274 -0.005374 -0.005084
1.51039 3.63079 10.01784 0.023090 -0.003324 0.018313
0.10357 3.07302 10.19109 -0.014249 0.000990 -0.005647
12.57242 3.61004 9.21334 -0.008231 -0.004272 0.006211
12.96370 4.32451 8.13207 -0.006843 -0.011465 0.006822
0.90002 4.53965 7.83970 0.011109 -0.007107 -0.004059
1.86382 4.18037 8.71769 0.016233 -0.009159 0.003363
11.08054 5.89989 7.93706 -0.005607 0.013063 -0.004420
10.87246 7.02951 7.02459 0.002796 -0.008713 0.003515
11.51226 6.74512 5.80918 -0.003186 -0.008584 0.004482
12.29252 5.49449 5.98928 -0.003967 0.010645 -0.017570
11.38623 7.57386 4.69665 0.002223 -0.007089 0.003752
10.63054 8.72110 4.91539 -0.006344 0.005003 0.002418
10.11008 9.05098 6.16881 -0.004081 0.007801 -0.005957
10.19064 8.21284 7.26872 0.001029 -0.004822 0.001058
9.33226 10.29959 6.04698 0.005044 -0.005572 -0.004104
10.09769 9.70771 3.93890 0.005155 -0.007106 -0.006886
8.61956 11.73913 4.16614 0.008726 -0.000381 0.000853
7.82740 11.63410 3.01923 -0.011013 0.003102 -0.008330
7.04700 12.71369 2.60308 0.003351 0.009855 0.008854
7.06188 0.36508 3.34642 0.013019 -0.009506 0.002868
7.89892 0.48186 4.46259 0.000633 0.015165 0.009397
8.67771 12.95025 4.86802 -0.026616 0.013702 -0.024916
5.61021 1.72876 1.95307 -0.008777 0.008179 -0.000196
4.43068 2.46896 2.07639 0.004252 0.004577 -0.003681
3.77011 2.87921 0.92112 -0.011184 0.008210 0.005665
4.26661 2.54603 13.12786 -0.000240 -0.003540 0.007833
5.44308 1.80313 13.02896 -0.007558 0.001072 -0.000710
6.13412 1.40031 0.70077 0.002603 -0.000076 -0.008938
12.08285 6.88886 10.96803 -0.003777 -0.032353 0.011528
3.39251 8.55548 1.85809 -0.000771 0.003994 0.002191
6.19415 2.16621 8.85656 -0.003350 -0.005918 -0.010781
8.42189 7.48528 12.33506 0.011472 0.012746 -0.001541
13.38349 13.07323 4.38897 -0.002738 -0.004007 -0.001849
12.26842 1.06709 10.88983 -0.010783 0.006173 0.007792
6.70669 5.66352 4.90062 0.000486 0.012937 -0.005195
3.74082 9.71731 9.46319 -0.007443 0.008541 0.010842
12.04205 5.06154 7.33613 -0.007251 0.007518 0.009083
9.30646 10.61509 4.68437 -0.010781 0.009588 0.030467
3.80481 11.18201 6.72808 -0.001104 0.009496 0.005878
12.20987 4.87733 12.13379 0.004378 0.004803 0.005872
12.53952 8.99089 10.08387 -0.004280 0.006543 -0.010290
3.08881 6.31397 2.49225 0.003584 0.003324 0.000962
3.31983 10.54137 0.60371 0.003576 0.000744 -0.002164
12.26326 11.52934 12.63324 -0.002416 -0.008112 -0.008383
7.74898 1.06487 10.23144 -0.007272 0.010749 0.007294
4.82568 3.84268 7.96634 0.013206 0.001758 0.007183
9.77012 5.79212 13.27709 -0.001239 0.003393 0.000583
6.52588 8.46442 11.33660 -0.003351 0.001430 -0.002348
10.91349 2.79623 2.59857 -0.012854 0.007982 0.018145
11.93967 11.34550 5.04588 0.001078 0.006813 -0.000792
1.50677 1.25532 4.57080 0.002471 0.000036 0.000047
10.34173 13.38036 10.30483 -0.002526 0.004915 0.002597
2.29432 3.68031 10.97290 -0.016527 -0.002008 -0.031340
1.21826 1.00328 10.83022 0.007106 -0.019718 -0.000490
4.69358 4.46500 5.11604 -0.004874 -0.002283 -0.004002
8.17763 7.46942 4.89164 -0.011821 -0.009712 0.001163
2.00414 8.14495 9.14874 0.002277 -0.005141 -0.002188
5.90787 10.65546 9.35951 -0.001685 0.000458 -0.002714
6.25137 1.44893 3.14748 0.016629 -0.009004 0.008423
10.53235 5.69294 9.01861 0.004098 -0.001118 -0.005137
13.03277 4.92762 5.20504 0.000987 -0.006072 -0.004194
8.77743 10.91668 6.95316 0.001463 -0.003330 -0.006119
10.24069 9.73093 2.73119 0.005198 -0.007870 0.000667
1.35754 9.93663 11.91537 0.001846 -0.001741 -0.000835
1.05576 5.30823 0.51191 -0.001853 0.002213 0.000264
5.23312 10.42345 2.41906 -0.000941 0.002817 0.004746
5.40314 11.69372 4.54869 0.005299 0.004318 0.000707
2.21533 9.31416 6.20584 -0.016293 -0.000471 0.019315
2.05823 8.03296 4.08046 -0.003792 0.003180 0.003981
6.51787 11.65046 6.72585 -0.004300 0.011233 0.004345
7.53449 0.10606 7.74353 -0.003149 -0.007012 0.000738
3.62062 1.74570 8.50522 -0.001775 -0.004383 0.000460
2.59663 13.23613 7.49296 0.008276 0.010589 0.000145
5.40634 6.22527 9.65022 0.000580 0.017468 -0.002563
8.92659 3.33060 11.89270 0.008506 -0.010535 0.006776
10.28083 7.75617 0.77558 0.000660 0.011307 -0.002790
12.01892 9.49959 0.85859 -0.000560 -0.000718 0.001425
10.18241 11.51611 10.99994 0.004950 -0.006669 -0.001729
8.45150 9.76278 10.88121 0.005259 0.000265 -0.000487
1.25161 11.88718 0.10606 -0.002419 0.000545 0.003861
1.80901 12.57969 2.42759 -0.002851 -0.001402 -0.002962
11.07495 13.13532 3.23641 0.001193 -0.002738 -0.007126
10.51885 12.34415 0.96193 0.002354 0.002138 -0.003992
1.47180 1.83126 7.59729 -0.006085 -0.004689 0.003455
10.91459 12.29222 7.70038 -0.000145 0.001246 -0.001998
9.79105 1.12917 11.92465 0.002948 0.002384 0.005869
9.14297 1.91336 0.69410 0.000841 -0.000160 -0.004839
13.26784 2.68992 1.63519 -0.007702 -0.001390 -0.003396
0.47062 1.85843 12.88002 -0.004994 0.000472 0.005616
8.94261 4.09967 1.17283 -0.005054 0.002347 0.011448
7.03556 5.28285 2.22903 -0.004983 0.002045 -0.005236
8.48905 4.16543 6.11894 -0.005789 0.003440 0.000935
10.38332 2.92829 5.05395 -0.014992 0.012064 -0.005139
7.24300 9.14463 7.21236 0.001638 0.003374 0.003271
3.12666 6.19284 7.16645 -0.001097 -0.005362 -0.005709
1.09418 10.19777 9.27684 0.001680 0.007003 0.001444
13.40921 12.19980 9.92172 -0.015464 -0.006756 -0.002298
3.57722 0.31445 11.51718 0.000182 -0.006011 -0.002060
4.73893 11.72916 11.00944 0.006090 0.004286 0.003271
13.25809 3.37983 11.20401 0.002683 -0.005121 -0.002362
11.51612 3.45016 9.42758 0.013481 0.001343 0.000870
1.16653 5.02102 6.89866 0.000555 -0.001195 -0.008203
2.91686 4.38590 8.52660 -0.010655 -0.004486 -0.004507
11.81652 7.32640 3.72589 0.000788 -0.008761 -0.005695
9.74250 8.45726 8.23192 -0.004036 -0.001268 0.008412
7.79717 10.69412 2.46815 -0.003993 0.013005 0.001016
6.39371 12.60438 1.73922 -0.005000 -0.004440 -0.009869
7.89517 1.42050 5.01442 -0.000182 -0.018044 -0.010368
9.30559 13.03804 5.75172 0.008410 0.005963 0.015167
4.06427 2.72874 3.07060 0.007608 0.000061 0.004457
2.85865 3.47315 1.01326 0.012420 -0.010615 0.004335
5.84163 1.51949 12.05431 -0.006547 -0.006099 0.010002
7.06530 0.84318 0.60689 0.000760 -0.001859 0.004080
11.30204 6.62856 10.35642 0.003899 0.002453 0.002160
3.73310 2.86866 12.23581 -0.000505 -0.002839 0.004482
-----------------------------------------------------------------------------------
total drift: -0.024911 -0.024713 0.037155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6486138851 eV
energy without entropy= -1428.6966295524 energy(sigma->0) = -1428.66461911
d Force = 0.1787536E-03[ 0.155E-03, 0.203E-03] d Energy = 0.1879222E-03-0.917E-05
d Force =-0.6382562E+00[-0.638E+00,-0.638E+00] d Ewald =-0.6382561E+00-0.119E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6451525E-04 (-0.1474457E-01)
number of electron 692.0000091 magnetization
augmentation part 29.5090504 magnetization
free energy = -0.142864855373E+04 energy without entropy= -0.142869654572E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.2321411E-03 (-0.2998548E-03)
number of electron 692.0000091 magnetization
augmentation part 29.5088216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0131
1.0131
free energy = -0.142864878587E+04 energy without entropy= -0.142869680775E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1694982E-04 (-0.8293399E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5089945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
0.9800 2.0295
free energy = -0.142864876892E+04 energy without entropy= -0.142869679775E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.8470088E-06 (-0.3827164E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5089945 magnetization
free energy = -0.142864876807E+04 energy without entropy= -0.142869678223E+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 -57.1555 2 -55.2495 3 -55.2652 4 -57.1707 5 -55.1127
6 -55.3177 7 -55.3336 8 -55.2186 9 -57.2558 10 -57.2767
11 -55.3662 12 -54.4527 13 -54.3304 14 -55.8840 15 -54.3833
16 -54.5013 17 -55.6908 18 -54.2696 19 -54.3709 20 -55.4137
21 -54.4232 22 -54.2637 23 -57.4349 24 -55.5408 25 -55.5347
26 -57.4732 27 -55.4374 28 -55.5441 29 -55.5123 30 -55.3594
31 -57.4098 32 -57.4519 33 -55.3250 34 -54.1343 35 -54.0818
36 -55.4456 37 -53.8951 38 -54.1542 39 -55.5869 40 -54.1538
41 -54.3216 42 -55.2694 43 -54.2832 44 -54.1427 45 -57.3199
46 -55.3486 47 -55.4282 48 -57.3130 49 -55.2975 50 -55.4986
51 -55.2712 52 -55.2175 53 -56.9547 54 -57.5117 55 -55.3813
56 -54.2133 57 -54.3017 58 -55.7116 59 -54.1858 60 -54.2830
61 -55.9907 62 -54.4007 63 -54.5714 64 -55.4151 65 -54.6743
66 -54.5182 67 -57.2329 68 -55.4055 69 -55.4000 70 -57.2895
71 -55.2412 72 -55.3433 73 -55.3954 74 -55.3258 75 -57.3316
76 -57.1773 77 -55.3237 78 -54.1868 79 -54.2394 80 -55.7625
81 -54.1509 82 -54.1997 83 -56.4687 84 -55.0573 85 -55.0465
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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 -3807.98453 175.52832 -2932.32567 -161.77985 2240.98727 1154.97577
Hartree 6030.64666 9720.04608 6543.30647 -295.14138 1142.65790 230.69094
E(xc) -2772.69491 -2774.27016 -2772.03663 1.03188 5.74992 4.95247
Local -10857.36296-18616.12188-12296.62988 484.45744 -3313.35042 -1304.44371
n-local -1259.69440 -1258.72454 -1258.07851 -8.25892 0.19736 -5.24763
augment 137.11941 139.38330 140.79621 -0.37003 2.30494 0.18366
Kinetic 11613.87541 11701.94613 11660.31167 -17.79895 -79.77861 -76.60078
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.2809313 -16.3983824 -18.8419491 2.1401938 -1.2316448 4.5107014
in kB -13.2269018 -10.6947650 -12.2884204 1.3958005 -0.8032592 2.9418079
external PRESSURE = -12.0700291 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 13.538092910 0.000000000 0.000000000 0.073865648 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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-----------------------------------------------------------------------------------------------
0.111E+02 0.407E+01 0.597E+02 0.785E-12 -.636E-12 0.622E-12 -.111E+02 -.407E+01 -.596E+02 -.396E-01 -.235E-01 -.424E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62580 6.00248 11.88975 -0.007919 0.014491 -0.007981
0.31244 6.71250 12.49139 0.004843 -0.015597 0.008365
0.39663 7.98303 11.90371 0.000926 -0.005052 0.001401
12.78833 8.08770 10.87068 0.008444 0.008072 0.001601
1.31668 8.93253 12.33304 -0.009029 -0.006414 -0.004072
2.12583 8.52837 13.38830 -0.004144 -0.000699 -0.003916
2.05140 7.25072 0.49141 -0.006527 0.003161 -0.008254
1.14935 6.29053 0.04860 0.009556 0.006846 0.008479
2.89412 7.23513 1.71400 0.004281 0.006390 0.007603
3.01412 9.36913 0.75417 0.022227 0.003486 0.022831
3.65421 9.14448 3.12650 0.012263 0.013171 -0.002580
4.59555 10.16336 3.26158 -0.001309 -0.003172 -0.002633
4.68734 10.87983 4.45632 -0.016279 -0.011479 0.008797
3.83205 10.55583 5.50802 0.001167 -0.013447 -0.026366
2.89307 9.52385 5.37946 0.035042 0.019570 -0.027615
2.80474 8.81934 4.19308 -0.007358 -0.005232 -0.002145
4.48507 12.35775 7.02621 0.004296 0.005929 -0.000659
5.87340 12.45790 7.06730 0.008252 0.009717 0.009518
6.45173 0.04859 7.64704 -0.000497 -0.024668 -0.012580
5.63791 1.05544 8.16777 0.004959 0.007514 0.000996
4.24602 0.96327 8.08147 -0.011082 -0.001251 -0.000713
3.67469 13.38050 7.50649 -0.009597 -0.004593 0.005136
7.17722 2.08168 9.87692 0.015912 -0.004688 0.012093
7.30045 3.45705 10.43526 -0.001285 -0.026201 -0.008389
6.35345 4.27078 9.80584 0.004725 0.008590 0.001139
5.67134 3.46849 8.76838 -0.003917 0.017646 0.004509
6.15876 5.60783 10.13797 -0.009489 -0.025430 -0.020822
7.02906 6.09460 11.10419 0.000002 0.026554 0.018534
7.99750 5.28938 11.70908 -0.013117 -0.006040 -0.009414
8.15691 3.93925 11.41880 -0.002399 0.006238 0.004951
8.85317 6.14918 12.55483 -0.014825 0.006658 -0.018595
7.22807 7.49218 11.57037 0.016975 -0.003130 -0.001002
9.28079 8.60691 12.52722 0.003596 0.015281 -0.007556
10.26850 8.56031 0.04660 0.000876 -0.009503 0.003491
11.25623 9.53551 0.08242 -0.006030 0.011459 -0.003994
11.23794 10.58164 12.63361 0.000693 -0.009511 0.002392
10.21865 10.67259 11.68612 0.004663 0.003585 0.000648
9.24212 9.68380 11.62657 0.006763 0.002199 -0.002411
12.58529 12.02729 0.41839 0.011653 -0.001354 -0.001722
0.45331 12.15194 0.79894 -0.001366 0.006319 0.006081
0.76812 12.55038 2.10396 0.004877 0.000233 -0.008401
13.20574 12.85666 2.99069 0.005064 -0.001869 -0.003785
11.87316 12.83811 2.55592 0.006409 0.002502 0.009028
11.55772 12.40968 1.28277 -0.002344 0.006509 0.002383
12.54905 12.37954 5.28482 -0.006297 -0.011625 -0.007379
12.60200 13.09854 6.56287 -0.010231 -0.012661 0.011172
0.18718 0.47825 6.49642 -0.012223 -0.005967 0.006010
0.67263 0.52439 5.07332 0.004097 0.002336 -0.002083
0.60540 1.17132 7.62927 0.018980 0.000671 -0.006074
13.30528 0.97090 8.77782 -0.009057 0.007476 0.000874
12.14071 0.20829 8.75492 -0.001749 -0.011528 -0.026962
11.77664 12.96073 7.66727 0.007130 0.012335 0.008150
11.44640 0.31473 10.04989 -0.009810 -0.003076 0.005536
0.03787 1.49795 10.19118 0.000146 -0.017655 -0.003423
11.90821 1.48576 12.20545 0.001060 0.005219 0.017103
10.55755 1.50092 12.60218 0.001508 -0.004578 -0.012241
10.19132 1.94931 0.39986 0.002538 -0.002473 -0.009503
11.16239 2.41442 1.28815 -0.002198 -0.005668 -0.005005
12.50856 2.37384 0.91718 0.005606 -0.000363 -0.005691
12.88228 1.90170 13.13259 0.006609 -0.003238 -0.007067
9.76682 3.41368 3.04860 -0.006590 0.009770 0.000719
8.81647 4.06228 2.25175 0.004514 -0.006492 -0.001817
7.75316 4.74557 2.85004 0.009425 -0.002249 -0.017370
7.62801 4.78610 4.23700 0.002759 -0.015342 0.009019
8.57361 4.12122 5.03057 0.020901 -0.013565 -0.004020
9.63147 3.43549 4.44554 0.006577 -0.007945 -0.003920
5.39354 5.41226 5.40687 -0.009618 -0.012256 -0.003545
5.11650 6.55394 6.35369 -0.000612 0.001441 -0.009241
6.22635 7.40741 6.34389 0.005455 0.018693 0.009806
7.17558 6.91407 5.32248 0.003234 0.017042 0.007021
6.36894 8.49314 7.20541 0.021774 -0.018354 -0.028624
5.29728 8.70512 8.06002 -0.004403 -0.005734 -0.000259
4.14418 7.91862 8.02324 0.004486 -0.015250 -0.011952
4.02165 6.81030 7.18075 0.000042 0.009371 0.009646
3.14165 8.54610 8.93150 -0.038392 -0.006253 0.009643
5.09707 9.81062 9.02572 -0.000568 0.011590 0.020457
3.03638 10.84185 9.99825 0.006026 -0.003816 0.002858
1.67205 10.99915 9.73009 -0.008833 -0.006871 -0.003631
1.00714 12.17156 10.08086 0.014988 0.004860 0.007454
1.71461 13.25021 10.62003 -0.011880 0.006830 -0.003036
3.04512 13.05031 11.00374 -0.002771 0.005546 0.007181
3.69864 11.85091 10.71980 -0.012673 -0.000107 -0.002293
1.51090 3.63013 10.01743 0.006799 0.002375 -0.006912
0.10394 3.07286 10.19093 -0.021539 0.002471 0.000104
12.57252 3.61013 9.21335 -0.002250 -0.007298 0.011230
12.96381 4.32440 8.13198 -0.006067 -0.016295 0.008597
0.90005 4.53910 7.83913 0.012525 -0.007254 0.004280
1.86398 4.17983 8.71699 0.010662 -0.010300 0.005774
11.08060 5.89952 7.93713 -0.003906 0.014148 -0.006500
10.87248 7.02914 7.02465 0.000736 -0.006337 0.004320
11.51209 6.74498 5.80918 0.002345 -0.018128 0.004306
12.29243 5.49405 5.98925 -0.017268 0.024450 -0.008779
11.38601 7.57362 4.69658 0.002958 -0.007805 0.010050
10.63043 8.72083 4.91570 -0.006830 0.008322 -0.009115
10.10998 9.05082 6.16897 0.001013 0.000197 -0.003137
10.19076 8.21255 7.26881 -0.003207 -0.004378 0.007879
9.33244 10.29921 6.04696 -0.013480 0.015855 0.021961
10.09758 9.70754 3.93908 0.008075 -0.010772 -0.007647
8.61942 11.73889 4.16641 0.016948 0.006473 0.008279
7.82756 11.63418 3.01957 -0.018302 0.003855 -0.015460
7.04726 12.71390 2.60333 0.002800 0.002545 0.001579
7.06246 0.36518 3.34642 0.007456 -0.004170 0.004417
7.89919 0.48178 4.46280 0.006197 0.021643 0.016878
8.67800 12.95014 4.86826 -0.031945 0.011641 -0.027811
5.61067 1.72879 1.95328 -0.015985 0.014264 -0.011297
4.43118 2.46948 2.07703 0.017071 -0.008675 -0.023660
3.77033 2.87920 0.92171 -0.018789 0.014108 0.009730
4.26604 2.54573 13.12831 0.009071 -0.008425 0.014960
5.44256 1.80269 13.02935 -0.010550 0.006202 -0.013018
6.13427 1.40018 0.70064 -0.014811 0.007772 0.005308
12.08314 6.88816 10.96843 -0.003465 -0.024150 0.005510
3.39278 8.55577 1.85841 -0.009030 0.001354 -0.005915
6.19442 2.16633 8.85663 -0.003665 -0.004783 -0.010437
8.42233 7.48572 12.33485 0.006908 0.009843 0.000697
13.38333 13.07306 4.38893 -0.000037 -0.002672 -0.005818
12.26797 1.06727 10.88963 -0.004646 0.010106 0.009710
6.70646 5.66348 4.90048 -0.000015 0.010757 -0.009133
3.74028 9.71715 9.46323 -0.000301 0.004490 0.004123
12.04217 5.06112 7.33615 -0.014709 0.015035 0.007139
9.30653 10.61494 4.68451 -0.012842 0.007902 0.031883
3.80504 11.18223 6.72814 0.000244 0.017492 0.021213
12.21015 4.87708 12.13434 0.000290 -0.009687 0.008151
12.53982 8.99021 10.08395 -0.005467 0.003889 -0.008547
3.08885 6.31437 2.49285 0.004417 0.000473 0.000765
3.32011 10.54148 0.60355 -0.001912 -0.010214 -0.002333
12.26357 11.52937 12.63318 0.005388 0.001968 -0.010565
7.74851 1.06487 10.23238 -0.012745 0.023971 0.001652
4.82644 3.84303 7.96612 0.014768 -0.001600 0.009234
9.76999 5.79253 13.27697 0.021115 -0.003878 0.020018
6.52664 8.46477 11.33628 -0.014942 0.008960 -0.003859
10.91310 2.79631 2.59823 -0.015695 0.010788 0.023631
11.93948 11.34540 5.04568 0.009787 0.018799 0.004367
1.50674 1.25503 4.57081 0.003362 0.001433 -0.002832
10.34136 13.38073 10.30453 0.006838 0.008045 0.001235
2.29492 3.67962 10.97187 -0.000575 -0.000156 -0.007404
1.21769 1.00256 10.83014 0.010216 -0.005411 0.005461
4.69331 4.46506 5.11571 0.000396 0.002048 -0.002680
8.17752 7.46928 4.89187 -0.021582 -0.016317 0.003013
2.00370 8.14452 9.14862 0.029298 0.004439 -0.007069
5.90729 10.65534 9.35927 -0.003630 -0.003804 -0.004877
6.25214 1.44916 3.14715 0.021087 -0.011058 0.019937
10.53249 5.69281 9.01874 0.003976 -0.002391 -0.005135
13.03231 4.92725 5.20502 0.014025 -0.014519 -0.016808
8.77749 10.91644 6.95357 0.014607 -0.017608 -0.029943
10.24063 9.73074 2.73138 0.005099 -0.007705 0.001079
1.35764 9.93612 11.91522 0.002456 0.002757 -0.002553
1.05582 5.30833 0.51293 -0.003399 0.001219 -0.001760
5.23347 10.42390 2.41935 -0.005167 0.000035 0.007887
5.40332 11.69380 4.54913 0.011539 0.011383 0.000137
2.21495 9.31474 6.20573 -0.024632 -0.002367 0.031811
2.05781 8.03368 4.08037 -0.000956 0.006853 0.005960
6.51802 11.65067 6.72616 -0.001043 0.008467 0.003514
7.53490 0.10604 7.74374 -0.005046 -0.004960 0.001981
3.62105 1.74614 8.50518 -0.001312 -0.007769 -0.001262
2.59697 13.23665 7.49313 0.008978 0.008241 -0.000761
5.40694 6.22558 9.64964 0.001984 0.017719 -0.000536
8.92616 3.33083 11.89354 0.007599 -0.009847 0.005959
10.28070 7.75702 0.77570 0.000807 0.010811 -0.001140
12.01882 9.50029 0.85884 -0.000008 -0.000521 0.000500
10.18342 11.51587 10.99880 0.004082 -0.007639 -0.001665
8.45267 9.76265 10.88016 0.002517 -0.000961 -0.000811
1.25208 11.88712 0.10620 -0.000201 -0.000079 0.001020
1.80905 12.57953 2.42780 -0.001297 -0.001700 -0.002014
11.07508 13.13527 3.23594 -0.001633 -0.002268 -0.005486
10.51927 12.34449 0.96139 -0.000577 0.001531 -0.005538
1.47174 1.83078 7.59719 -0.005306 -0.003988 0.004697
10.91422 12.29248 7.70014 -0.001268 -0.000044 -0.002201
9.79062 1.12952 11.92433 0.003107 0.002802 0.007483
9.14267 1.91353 0.69382 -0.003026 0.000133 -0.002520
13.26749 2.68977 1.63493 -0.004920 -0.000450 -0.001097
0.47029 1.85833 12.87984 -0.006570 0.000329 0.005580
8.94219 4.09979 1.17261 -0.004837 0.002454 0.010953
7.03527 5.28296 2.22893 -0.006570 0.002640 -0.006468
8.48883 4.16557 6.11873 -0.006537 0.003500 0.001171
10.38308 2.92845 5.05376 -0.016985 0.013613 -0.007283
7.24279 9.14450 7.21222 -0.005322 -0.001283 0.003469
3.12627 6.19286 7.16614 -0.003501 -0.006672 -0.005683
1.09381 10.19773 9.27692 -0.001248 0.001263 -0.001729
13.40871 12.19958 9.92175 -0.012768 -0.006502 -0.002170
3.57702 0.31414 11.51718 -0.002252 -0.009921 -0.004581
4.73847 11.72902 11.00923 0.009005 0.002237 0.003364
13.25869 3.37987 11.20409 0.004292 -0.006726 -0.008122
11.51633 3.45041 9.42811 0.012532 0.001747 -0.000246
1.16638 5.02040 6.89819 0.001913 0.001184 -0.013028
2.91688 4.38512 8.52563 -0.005983 -0.003284 -0.005132
11.81632 7.32613 3.72592 0.000952 -0.008530 -0.007958
9.74254 8.45693 8.23218 -0.001553 -0.002469 0.003383
7.79709 10.69440 2.46839 -0.003817 0.009416 -0.000623
6.39401 12.60465 1.73926 -0.002142 -0.004184 -0.005850
7.89584 1.42065 5.01470 -0.001367 -0.024923 -0.014924
9.30573 13.03787 5.75200 0.009657 0.005732 0.016189
4.06532 2.72935 3.07095 0.002546 0.003781 0.016814
2.85890 3.47336 1.01410 0.014621 -0.012312 0.003811
5.84065 1.51899 12.05450 -0.006326 -0.006223 0.010238
7.06494 0.84309 0.60665 0.013574 -0.009054 0.001924
11.30256 6.62787 10.35661 0.001985 0.001081 0.001485
3.73231 2.86812 12.23650 -0.002767 -0.001481 0.000151
-----------------------------------------------------------------------------------
total drift: -0.012449 -0.024985 0.058746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6487680700 eV
energy without entropy= -1428.6967822266 energy(sigma->0) = -1428.66477279
d Force = 0.1306004E-03[-0.488E-04, 0.310E-03] d Energy = 0.1541849E-03-0.236E-04
d Force =-0.1275742E+01[-0.128E+01,-0.128E+01] d Ewald =-0.1275743E+01 0.157E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2623626E-03 (-0.1648620E-01)
number of electron 692.0000091 magnetization
augmentation part 29.5103164 magnetization
free energy = -0.142864903128E+04 energy without entropy= -0.142869707320E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2759788E-03 (-0.3501524E-03)
number of electron 692.0000091 magnetization
augmentation part 29.5100786 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9836
0.9836
free energy = -0.142864930726E+04 energy without entropy= -0.142869735001E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1996207E-04 (-0.9250322E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5102387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
0.9589 1.9827
free energy = -0.142864928730E+04 energy without entropy= -0.142869738049E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) : 0.5089023E-06 (-0.4464349E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5102387 magnetization
free energy = -0.142864928679E+04 energy without entropy= -0.142869735057E+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 -55.2496 3 -55.2654 4 -57.1719 5 -55.1126
6 -55.3177 7 -55.3337 8 -55.2185 9 -57.2566 10 -57.2769
11 -55.3667 12 -54.4532 13 -54.3308 14 -55.8840 15 -54.3845
16 -54.5021 17 -55.6900 18 -54.2685 19 -54.3702 20 -55.4130
21 -54.4223 22 -54.2626 23 -57.4344 24 -55.5412 25 -55.5345
26 -57.4716 27 -55.4380 28 -55.5449 29 -55.5126 30 -55.3600
31 -57.4097 32 -57.4519 33 -55.3253 34 -54.1343 35 -54.0817
36 -55.4460 37 -53.8954 38 -54.1544 39 -55.5878 40 -54.1545
41 -54.3221 42 -55.2701 43 -54.2834 44 -54.1434 45 -57.3199
46 -55.3481 47 -55.4277 48 -57.3130 49 -55.2968 50 -55.4985
51 -55.2707 52 -55.2169 53 -56.9544 54 -57.5120 55 -55.3817
56 -54.2134 57 -54.3019 58 -55.7118 59 -54.1861 60 -54.2831
61 -55.9900 62 -54.3999 63 -54.5712 64 -55.4149 65 -54.6740
66 -54.5174 67 -57.2324 68 -55.4047 69 -55.3983 70 -57.2885
71 -55.2404 72 -55.3427 73 -55.3940 74 -55.3245 75 -57.3309
76 -57.1763 77 -55.3221 78 -54.1855 79 -54.2384 80 -55.7617
81 -54.1496 82 -54.1985 83 -56.4694 84 -55.0566 85 -55.0457
86 -56.0627 87 -55.1964 88 -54.6361 89 -57.8871 90 -55.6134
91 -55.6186 92 -57.7313 93 -55.4250 94 -55.4528 95 -55.4347
96 -55.4138 97 -57.3584 98 -57.3049 99 -55.4521 100 -54.5523
101 -54.4373 102 -55.8764 103 -54.3257 104 -54.5307 105 -55.4693
106 -53.7965 107 -53.8592 108 -53.6536 109 -53.9835 110 -54.0552
111 -70.2747 112 -70.6319 113 -70.9156 114 -70.8787 115 -70.6998
116 -70.5763 117 -70.6085 118 -70.7007 119 -71.2029 120 -70.8063
121 -77.2759 122 -75.8452 123 -75.8168 124 -75.9578 125 -76.0141
126 -76.8739 127 -76.1079 128 -76.1932 129 -76.1478 130 -76.1565
131 -77.3065 132 -76.0973 133 -75.9489 134 -75.5350 135 -75.7702
136 -77.1939 137 -75.8622 138 -76.0221 139 -76.0134 140 -75.8860
141 -77.1393 142 -76.7071 143 -76.4548 144 -76.0725 145 -75.9947
146 -37.9706 147 -38.1264 148 -37.6356 149 -37.6446 150 -37.7729
151 -37.7801 152 -37.4777 153 -37.5227 154 -37.7586 155 -37.6612
156 -38.4117 157 -38.2215 158 -37.2910 159 -37.4142 160 -36.9735
161 -37.2946 162 -37.3435 163 -37.4338 164 -37.5862 165 -37.4538
166 -38.3020 167 -38.1352 168 -37.2419 169 -37.7246 170 -37.4159
171 -37.4430 172 -37.6349 173 -37.7329 174 -38.0350 175 -37.8647
176 -38.1761 177 -38.2732 178 -37.2812 179 -37.6897 180 -37.3810
181 -37.2123 182 -37.8915 183 -38.1213 184 -38.2000 185 -37.7518
186 -38.3400 187 -38.3675 188 -37.7132 189 -37.7522 190 -37.6059
191 -37.8236 192 -36.8942 193 -37.0519 194 -37.3323 195 -37.5852
196 -39.8481 197 -36.8094
E-fermi : -0.3993 XC(G=0): -7.3465 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9981 2.00000
2 -22.6745 2.00000
3 -22.6691 2.00000
4 -22.6300 2.00000
5 -22.6149 2.00000
6 -22.5793 2.00000
7 -22.5587 2.00000
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11 -22.4085 2.00000
12 -22.4004 2.00000
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94 -11.7497 2.00000
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99 -11.3257 2.00000
100 -11.2134 2.00000
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103 -11.0455 2.00000
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111 -10.5510 2.00000
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114 -10.3815 2.00000
115 -10.3436 2.00000
116 -10.2709 2.00000
117 -10.2673 2.00000
118 -10.2074 2.00000
119 -10.1858 2.00000
120 -10.1134 2.00000
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122 -10.0073 2.00000
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125 -9.7132 2.00000
126 -9.5769 2.00000
127 -9.4750 2.00000
128 -9.4192 2.00000
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130 -9.2194 2.00000
131 -9.1755 2.00000
132 -9.1160 2.00000
133 -9.1027 2.00000
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148 -8.0810 2.00000
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150 -7.9038 2.00000
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163 -7.2991 2.00000
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209 -6.0545 2.00000
210 -6.0239 2.00000
211 -6.0053 2.00000
212 -5.9959 2.00000
213 -5.9545 2.00000
214 -5.9440 2.00000
215 -5.9207 2.00000
216 -5.9087 2.00000
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219 -5.8539 2.00000
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221 -5.7986 2.00000
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225 -5.6888 2.00000
226 -5.6809 2.00000
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242 -5.2596 2.00000
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260 -4.7851 2.00000
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282 -3.5619 2.00000
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286 -3.4077 2.00000
287 -3.2652 2.00000
288 -3.1403 2.00000
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342 -0.9042 2.00208
343 -0.7330 2.03988
344 -0.6482 2.07080
345 -0.5586 1.97830
346 -0.5363 1.90894
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348 0.5871 -0.00000
349 0.7836 -0.00000
350 0.8430 -0.00000
351 1.0179 -0.00000
352 1.1441 -0.00000
353 1.5978 -0.00000
354 1.6239 -0.00000
355 1.7693 -0.00000
356 1.7933 -0.00000
357 1.8418 -0.00000
358 1.9082 -0.00000
359 1.9186 -0.00000
360 2.1131 -0.00000
361 2.1747 -0.00000
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363 2.9229 -0.00000
364 3.0187 -0.00000
365 3.0281 -0.00000
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368 3.1850 -0.00000
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375 3.5449 -0.00000
376 3.5503 -0.00000
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379 3.6870 -0.00000
380 3.7776 -0.00000
381 3.8148 -0.00000
382 3.9918 -0.00000
383 4.0669 -0.00000
384 4.1700 -0.00000
385 4.3955 -0.00000
386 4.5640 -0.00000
387 4.6097 -0.00000
388 4.6264 -0.00000
389 4.6586 -0.00000
390 4.6773 -0.00000
391 4.7265 -0.00000
392 4.7595 -0.00000
393 4.8050 -0.00000
394 4.8268 -0.00000
395 4.8658 -0.00000
396 4.9398 0.00000
397 4.9587 0.00000
398 4.9838 0.00000
399 5.0078 0.00000
400 5.0277 0.00000
401 5.0412 0.00000
402 5.0922 0.00000
403 5.1043 0.00000
404 5.1345 0.00000
405 5.2185 0.00000
406 5.2491 0.00000
407 5.3688 0.00000
408 5.4086 0.00000
409 5.4662 0.00000
410 5.5345 0.00000
411 5.6026 0.00000
412 5.6708 0.00000
413 5.7060 0.00000
414 5.8030 0.00000
415 5.8745 0.00000
416 5.9432 0.00000
417 5.9879 0.00000
418 6.0775 0.00000
419 6.1387 0.00000
420 6.1784 0.00000
421 6.2133 0.00000
422 6.2764 0.00000
423 6.3213 0.00000
424 6.3519 0.00000
425 6.3636 0.00000
426 6.4313 0.00000
427 6.5081 0.00000
428 6.5629 0.00000
429 6.5844 0.00000
430 6.6761 0.00000
431 6.6922 0.00000
432 6.7161 0.00000
433 6.7270 0.00000
434 6.7819 0.00000
435 6.7947 0.00000
436 6.8468 0.00000
437 6.8745 0.00000
438 6.9172 0.00000
439 6.9403 0.00000
440 6.9908 0.00000
441 7.0002 0.00000
442 7.0228 0.00000
443 7.0777 0.00000
444 7.1371 0.00000
445 7.1457 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
9.125 -4.357 -0.453 -0.033 -0.309 -0.106 -0.004 -0.069
-4.357 2.232 0.287 0.054 0.237 0.067 0.003 0.045
-0.453 0.287 1.889 -0.198 0.246 0.204 -0.039 0.035
-0.033 0.054 -0.198 1.401 0.210 -0.039 0.119 0.028
-0.309 0.237 0.246 0.210 1.522 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 -3808.77767 176.42847 -2930.99217 -161.43956 2240.89858 1155.59630
Hartree 6030.41897 9720.64034 6544.37156 -295.08063 1142.63006 230.80905
E(xc) -2772.72660 -2774.29883 -2772.06255 1.03293 5.74921 4.95479
Local -10856.36169-18617.45498-12299.04133 484.10666 -3313.21917 -1305.09844
n-local -1259.73154 -1258.76134 -1258.11367 -8.26104 0.20110 -5.25150
augment 137.11909 139.38369 140.79971 -0.37094 2.30466 0.18269
Kinetic 11614.10538 11702.10760 11660.44459 -17.81650 -79.75810 -76.65214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.1396805 -16.1406618 -18.7794714 2.1709160 -1.1936510 4.5407510
in kB -13.1347802 -10.5266837 -12.2476735 1.4158370 -0.7784802 2.9614058
external PRESSURE = -11.9697125 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.111E+02 0.410E+01 0.598E+02 0.128E-12 0.938E-12 0.618E-12 -.111E+02 -.411E+01 -.596E+02 -.447E-01 -.179E-01 -.568E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62606 6.00214 11.89009 -0.007424 0.000436 0.002163
0.31254 6.71217 12.49187 0.005551 -0.009769 0.005172
0.39674 7.98272 11.90393 -0.001950 -0.013954 0.000868
12.78871 8.08712 10.87082 0.000501 0.006905 -0.001073
1.31669 8.93215 12.33298 -0.002445 -0.001636 0.000645
2.12583 8.52819 13.38834 0.002468 0.000023 0.005784
2.05133 7.25064 0.49189 -0.000077 0.014181 -0.008255
1.14939 6.29047 0.04920 0.005868 0.001178 0.009374
2.89430 7.23543 1.71448 -0.000141 0.005074 0.006116
3.01440 9.36922 0.75439 0.014501 -0.002934 0.012956
3.65413 9.14512 3.12679 0.006096 0.005299 -0.003059
4.59556 10.16374 3.26180 0.002636 0.001708 -0.001030
4.68733 10.88019 4.45659 -0.008523 -0.007174 0.005611
3.83217 10.55624 5.50820 0.002326 -0.006890 -0.018314
2.89309 9.52467 5.37964 0.011887 0.004801 -0.014976
2.80434 8.82005 4.19336 0.001365 -0.001129 -0.009989
4.48554 12.35792 7.02650 -0.002254 0.008005 0.000571
5.87380 12.45815 7.06778 0.002957 0.002841 0.005764
6.45206 0.04860 7.64734 0.001307 -0.014047 -0.009158
5.63808 1.05568 8.16761 0.007810 0.004616 0.005173
4.24612 0.96336 8.08151 -0.001786 0.003469 0.000030
3.67499 13.38052 7.50674 -0.005325 -0.000611 0.004677
7.17724 2.08189 9.87763 0.001203 0.001651 -0.003349
7.30046 3.45715 10.43552 0.005999 -0.012510 0.004057
6.35384 4.27108 9.80579 0.006643 0.001302 0.000071
5.67202 3.46878 8.76825 -0.000655 0.008645 0.008256
6.15913 5.60798 10.13763 -0.004412 -0.008672 -0.010944
7.02943 6.09510 11.10420 -0.011727 0.015891 0.005738
7.99752 5.28984 11.70938 -0.014922 -0.003280 -0.009378
8.15672 3.93974 11.41944 -0.001740 -0.009964 -0.000649
8.85304 6.14978 12.55493 0.007106 -0.000383 -0.005804
7.22848 7.49237 11.57024 0.013123 0.017650 -0.004215
9.28137 8.60737 12.52684 0.000579 0.010681 -0.001546
10.26855 8.56106 0.04681 0.001904 -0.004158 -0.008238
11.25647 9.53612 0.08222 -0.006990 0.007183 0.006671
11.23830 10.58206 12.63338 -0.001326 -0.012344 -0.004303
10.21948 10.67250 11.68519 0.006424 0.004003 0.007699
9.24283 9.68381 11.62598 0.011149 0.008149 -0.009751
12.58583 12.02751 0.41834 0.002317 -0.003592 -0.009480
0.45375 12.15210 0.79889 -0.002247 0.002940 0.004158
0.76831 12.55016 2.10395 0.001586 0.004647 -0.003045
13.20575 12.85658 2.99053 0.008601 -0.004522 -0.002303
11.87330 12.83803 2.55565 0.006015 0.003843 0.006292
11.55799 12.40996 1.28238 0.004259 0.005000 0.002828
12.54910 12.37931 5.28479 -0.006187 0.000556 -0.003864
12.60176 13.09846 6.56287 -0.003073 -0.010017 0.006157
0.18704 0.47811 6.49647 -0.011249 -0.010301 -0.003380
0.67257 0.52414 5.07312 0.001806 0.001962 0.004677
0.60553 1.17094 7.62925 0.008623 -0.001806 -0.003340
13.30507 0.97082 8.77765 -0.008469 0.006311 0.002859
12.14036 0.20838 8.75465 0.003834 -0.002536 -0.015959
11.77640 12.96097 7.66719 -0.002905 0.001286 0.002473
11.44609 0.31516 10.04971 -0.010745 -0.005793 0.002060
0.03764 1.49771 10.19106 -0.000123 -0.013806 -0.001782
11.90776 1.48582 12.20544 0.001700 0.005192 0.009705
10.55706 1.50115 12.60193 0.006593 -0.003992 -0.008502
10.19097 1.94941 0.39966 0.001813 -0.002388 -0.010133
11.16209 2.41439 1.28785 -0.001618 -0.002114 0.004307
12.50836 2.37370 0.91692 -0.003679 -0.000099 -0.004888
12.88198 1.90165 13.13230 0.003274 -0.002562 -0.000758
9.76619 3.41390 3.04837 0.005912 0.003204 0.000832
8.81617 4.06239 2.25151 -0.001433 -0.004792 -0.002677
7.75286 4.74552 2.84969 0.004842 0.003368 -0.007143
7.62780 4.78611 4.23682 0.003103 -0.015986 0.002533
8.57347 4.12110 5.03032 0.012683 -0.005300 0.000407
9.63124 3.43565 4.44529 0.001320 -0.006539 -0.006073
5.39326 5.41222 5.40645 -0.009883 -0.003052 0.002746
5.11608 6.55402 6.35346 -0.000887 -0.002016 -0.012054
6.22606 7.40737 6.34361 -0.002402 0.007840 0.005550
7.17522 6.91392 5.32238 -0.003796 0.014389 0.011475
6.36870 8.49275 7.20495 0.017029 0.000690 -0.008140
5.29692 8.70483 8.05995 0.004361 -0.004218 -0.007427
4.14390 7.91842 8.02294 -0.000951 -0.004149 0.000989
4.02118 6.81040 7.18059 0.003268 -0.002301 -0.001837
3.14114 8.54585 8.93148 -0.012280 0.001636 0.002490
5.09657 9.81050 9.02566 -0.007131 0.001520 0.015440
3.03584 10.84177 9.99814 0.004768 -0.012676 -0.000987
1.67153 10.99888 9.72999 -0.001296 0.002301 0.000536
1.00692 12.17138 10.08084 -0.007082 0.000947 0.002486
1.71412 13.25002 10.61996 0.002435 -0.003309 -0.000885
3.04480 13.04996 11.00374 -0.010549 0.007478 0.003916
3.69811 11.85055 10.71956 -0.003611 0.007896 0.004934
1.51148 3.62950 10.01693 -0.016872 0.002635 -0.029401
0.10406 3.07272 10.19078 -0.013398 -0.001065 0.002712
12.57259 3.61013 9.21348 0.005047 -0.007224 0.011524
12.96386 4.32410 8.13198 -0.003918 -0.013560 0.003301
0.90022 4.53847 7.83860 0.007252 -0.007432 0.008064
1.86426 4.17917 8.71636 0.000615 -0.011464 0.002126
11.08061 5.89931 7.93712 -0.001202 0.008779 -0.001978
10.87251 7.02870 7.02476 -0.004261 0.002791 0.002134
11.51195 6.74463 5.80923 0.001346 -0.015763 0.000367
12.29214 5.49389 5.98911 -0.004319 0.008310 -0.012094
11.38581 7.57328 4.69663 0.001590 -0.004852 0.010283
10.63025 8.72064 4.91591 -0.001345 0.001413 -0.014306
10.10989 9.05066 6.16910 0.004679 -0.008738 0.003697
10.19084 8.21220 7.26899 -0.005009 -0.001648 0.006279
9.33247 10.29900 6.04719 -0.006625 0.007192 0.011451
10.09756 9.70724 3.93918 0.003036 -0.004845 0.003029
8.61947 11.73872 4.16678 0.009060 0.009651 -0.001174
7.82751 11.63431 3.01973 -0.009419 0.003465 -0.003843
7.04756 12.71413 2.60360 -0.002260 -0.004288 -0.011917
7.06314 0.36524 3.34648 0.004040 0.006351 0.010712
7.89954 0.48194 4.46321 0.001378 0.011834 0.000912
8.67793 12.95016 4.86819 -0.009496 0.007611 0.002101
5.61094 1.72898 1.95336 -0.001566 0.007315 -0.009655
4.43188 2.46989 2.07740 0.008142 -0.005274 -0.015889
3.77033 2.87935 0.92241 -0.005675 0.006823 0.005697
4.26558 2.54533 13.12893 0.000732 -0.004528 0.014775
5.44193 1.80231 13.02961 -0.006608 0.004375 -0.010567
6.13425 1.40014 0.70057 -0.019186 0.007343 0.008731
12.08340 6.88717 10.96890 0.003511 0.001582 -0.004015
3.39296 8.55609 1.85867 -0.009384 0.001600 -0.002812
6.19465 2.16638 8.85659 0.002220 0.005340 -0.002413
8.42285 7.48627 12.33465 0.000686 0.003046 -0.000603
13.38317 13.07286 4.38883 0.005066 0.000734 -0.006477
12.26746 1.06756 10.88953 0.001004 0.008759 0.005255
6.70622 5.66355 4.90023 -0.002156 0.002191 -0.010505
3.73972 9.71704 9.46332 0.003843 -0.002881 -0.001536
12.04211 5.06087 7.33626 -0.011992 0.016292 0.000593
9.30645 10.61489 4.68502 -0.007170 0.002426 0.014372
3.80528 11.18266 6.72843 0.001292 0.011332 0.015941
12.21044 4.87671 12.13500 0.002257 -0.009245 0.008034
12.54005 8.98958 10.08394 -0.004200 -0.005251 -0.002562
3.08893 6.31477 2.49347 0.005254 0.001269 0.001609
3.32037 10.54148 0.60337 -0.000455 -0.006843 -0.001289
12.26395 11.52943 12.63299 0.012368 0.009783 -0.007627
7.74788 1.06515 10.23334 -0.001432 0.006510 0.009090
4.82738 3.84337 7.96600 0.004442 0.003987 -0.000852
9.77009 5.79290 13.27709 0.007559 0.002032 0.010702
6.52725 8.46522 11.33591 -0.010344 0.000554 -0.002061
10.91253 2.79652 2.59816 -0.009577 0.006122 0.011483
11.93940 11.34551 5.04553 0.002928 0.004216 0.001929
1.50675 1.25476 4.57079 0.004318 0.001912 -0.004805
10.34105 13.38119 10.30425 0.000822 0.005897 0.002550
2.29551 3.67893 10.97075 0.019031 -0.000583 0.017449
1.21724 1.00178 10.83012 0.004004 0.011575 0.007960
4.69305 4.46514 5.11535 -0.003173 -0.004519 -0.005192
8.17715 7.46896 4.89214 -0.005538 -0.006915 -0.003417
2.00360 8.14414 9.14841 0.003012 -0.003629 -0.001362
5.90668 10.65518 9.35897 0.004670 0.004810 -0.001272
6.25316 1.44927 3.14705 0.013381 -0.003022 0.014653
10.53267 5.69266 9.01882 0.001477 -0.001606 -0.002400
13.03200 4.92670 5.20480 0.002942 -0.004504 -0.006539
8.77772 10.91600 6.95364 0.002302 -0.003651 -0.008809
10.24062 9.73045 2.73158 0.004500 -0.006512 -0.002555
1.35776 9.93563 11.91505 0.002363 0.004338 -0.003611
1.05583 5.30845 0.51395 -0.003829 0.001168 -0.002801
5.23376 10.42435 2.41973 -0.006867 -0.001372 0.008540
5.40362 11.69401 4.54958 0.008857 0.008757 -0.000663
2.21429 9.31530 6.20598 -0.012183 0.003121 0.020433
2.05738 8.03448 4.08036 -0.001447 0.007252 0.007691
6.51817 11.65098 6.72652 0.002726 0.004408 0.002497
7.53525 0.10595 7.74396 -0.005617 -0.003768 0.002747
3.62146 1.74650 8.50512 -0.003165 -0.008169 -0.001339
2.59741 13.23726 7.49329 0.002456 0.003886 -0.001683
5.40756 6.22610 9.64906 0.004749 0.013792 0.000866
8.92582 3.33094 11.89445 0.002787 -0.004259 0.003465
10.28059 7.75801 0.77581 0.000765 0.005008 0.004756
12.01872 9.50098 0.85911 -0.001171 0.000597 -0.002532
10.18449 11.51554 10.99764 0.003898 -0.006663 -0.002914
8.45387 9.76250 10.87910 0.000563 -0.002177 -0.000995
1.25256 11.88706 0.10636 0.000791 -0.000026 -0.000372
1.80908 12.57935 2.42799 0.001825 -0.001988 -0.001041
11.07519 13.13519 3.23541 -0.004694 -0.001076 -0.001811
10.51969 12.34485 0.96078 -0.003004 0.001322 -0.006430
1.47162 1.83026 7.59714 0.002459 0.001034 0.004760
10.91384 12.29273 7.69988 0.001147 0.002005 -0.001516
9.79023 1.12990 11.92410 0.000175 0.001345 0.004688
9.14234 1.91370 0.69351 -0.004221 0.000482 -0.001282
13.26708 2.68962 1.63465 -0.000563 0.001018 0.002150
0.46988 1.85825 12.87971 -0.002491 -0.000352 0.003188
8.94171 4.09995 1.17252 -0.002835 0.002040 0.005427
7.03491 5.28310 2.22877 -0.005599 0.001629 -0.006446
8.48854 4.16575 6.11853 -0.005367 0.002361 -0.000887
10.38264 2.92877 5.05348 -0.010767 0.009632 -0.004799
7.24252 9.14436 7.21212 -0.007717 -0.004406 0.002214
3.12584 6.19281 7.16577 -0.002499 -0.004939 -0.004920
1.09342 10.19771 9.27698 -0.006762 -0.006378 -0.006022
13.40807 12.19928 9.92175 0.001053 -0.005882 -0.000053
3.57679 0.31370 11.51714 -0.001880 -0.009271 -0.003984
4.73812 11.72891 11.00906 0.003926 0.000883 0.001286
13.25935 3.37983 11.20408 0.003826 -0.006716 -0.008677
11.51669 3.45067 9.42863 0.004738 0.001241 0.000463
1.16625 5.01980 6.89756 0.002270 0.000371 -0.012269
2.91683 4.38430 8.52461 0.003674 -0.001833 -0.005977
11.81613 7.32576 3.72586 -0.000719 -0.007433 -0.004639
9.74256 8.45657 8.23247 0.000510 -0.003464 -0.000201
7.79697 10.69478 2.46862 -0.004490 0.001868 -0.005159
6.39429 12.60486 1.73922 0.002337 -0.002253 0.001114
7.89649 1.42053 5.01480 -0.001909 -0.013984 -0.008302
9.30599 13.03777 5.75247 -0.001632 0.004276 0.000056
4.06639 2.73000 3.07150 0.003848 0.003318 0.014640
2.85933 3.47343 1.01499 0.004530 -0.005723 0.005177
5.83959 1.51842 12.05481 -0.004968 -0.007324 0.004869
7.06474 0.84289 0.60642 0.015481 -0.009678 0.001277
11.30311 6.62720 10.35682 -0.002910 -0.003025 -0.000636
3.73149 2.86755 12.23720 -0.001924 -0.002377 0.001509
-----------------------------------------------------------------------------------
total drift: -0.018580 -0.025711 0.061911
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6492867875 eV
energy without entropy= -1428.6973505659 energy(sigma->0) = -1428.66530805
d Force = 0.4603419E-03[ 0.282E-03, 0.639E-03] d Energy = 0.5187175E-03-0.584E-04
d Force =-0.1440530E+01[-0.144E+01,-0.144E+01] d Ewald =-0.1440529E+01-0.750E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000519 1 .order -0.000460 -0.000639 -0.000282
(g-gl).g = 0.301E-02 g.g = 0.290E-02 gl.gl = 0.362E-02
g(Force) = 0.290E-02 g(Stress)= 0.000E+00 ortho =-0.248E-03
gamma = 0.83164
trial = 0.23756
opt step = 0.31842 (harmonic = 0.42459) maximal distance =0.00161069
next E = -1428.649337 (d E = -0.00057)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.6231003E-04 (-0.1918759E-02)
number of electron 692.0000091 magnetization
augmentation part 29.5107130 magnetization
free energy = -0.142864934961E+04 energy without entropy= -0.142869746344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.3307316E-04 (-0.4116939E-04)
number of electron 692.0000091 magnetization
augmentation part 29.5105747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9954
0.9954
free energy = -0.142864938268E+04 energy without entropy= -0.142869748392E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) : 0.2080800E-05 (-0.9611423E-06)
number of electron 692.0000091 magnetization
augmentation part 29.5105747 magnetization
free energy = -0.142864938060E+04 energy without entropy= -0.142869751086E+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 -55.2654 4 -57.1712 5 -55.1123
6 -55.3176 7 -55.3336 8 -55.2189 9 -57.2568 10 -57.2770
11 -55.3670 12 -54.4533 13 -54.3311 14 -55.8840 15 -54.3847
16 -54.5020 17 -55.6902 18 -54.2686 19 -54.3704 20 -55.4128
21 -54.4222 22 -54.2624 23 -57.4346 24 -55.5413 25 -55.5346
26 -57.4714 27 -55.4379 28 -55.5448 29 -55.5125 30 -55.3599
31 -57.4091 32 -57.4517 33 -55.3250 34 -54.1342 35 -54.0813
36 -55.4456 37 -53.8955 38 -54.1544 39 -55.5873 40 -54.1549
41 -54.3225 42 -55.2698 43 -54.2835 44 -54.1432 45 -57.3203
46 -55.3481 47 -55.4276 48 -57.3127 49 -55.2967 50 -55.4985
51 -55.2708 52 -55.2172 53 -56.9544 54 -57.5116 55 -55.3818
56 -54.2137 57 -54.3023 58 -55.7115 59 -54.1860 60 -54.2831
61 -55.9901 62 -54.4003 63 -54.5717 64 -55.4148 65 -54.6740
66 -54.5172 67 -57.2325 68 -55.4044 69 -55.3981 70 -57.2886
71 -55.2398 72 -55.3420 73 -55.3939 74 -55.3245 75 -57.3313
76 -57.1756 77 -55.3220 78 -54.1857 79 -54.2384 80 -55.7617
81 -54.1492 82 -54.1978 83 -56.4698 84 -55.0561 85 -55.0453
86 -56.0629 87 -55.1966 88 -54.6365 89 -57.8871 90 -55.6134
91 -55.6187 92 -57.7311 93 -55.4251 94 -55.4529 95 -55.4349
96 -55.4139 97 -57.3590 98 -57.3049 99 -55.4523 100 -54.5524
101 -54.4375 102 -55.8774 103 -54.3265 104 -54.5309 105 -55.4702
106 -53.7974 107 -53.8596 108 -53.6543 109 -53.9837 110 -54.0559
111 -70.2746 112 -70.6322 113 -70.9144 114 -70.8789 115 -70.6998
116 -70.5764 117 -70.6090 118 -70.6999 119 -71.2028 120 -70.8062
121 -77.2754 122 -75.8448 123 -75.8167 124 -75.9582 125 -76.0143
126 -76.8741 127 -76.1083 128 -76.1920 129 -76.1467 130 -76.1563
131 -77.3040 132 -76.0977 133 -75.9487 134 -75.5351 135 -75.7706
136 -77.1927 137 -75.8628 138 -76.0213 139 -76.0148 140 -75.8848
141 -77.1405 142 -76.7068 143 -76.4551 144 -76.0723 145 -75.9952
146 -37.9704 147 -38.1267 148 -37.6356 149 -37.6446 150 -37.7714
151 -37.7803 152 -37.4779 153 -37.5228 154 -37.7585 155 -37.6614
156 -38.4112 157 -38.2206 158 -37.2915 159 -37.4138 160 -36.9740
161 -37.2948 162 -37.3440 163 -37.4344 164 -37.5865 165 -37.4542
166 -38.3027 167 -38.1348 168 -37.2426 169 -37.7250 170 -37.4162
171 -37.4434 172 -37.6356 173 -37.7331 174 -38.0346 175 -37.8652
176 -38.1752 177 -38.2730 178 -37.2823 179 -37.6881 180 -37.3806
181 -37.2112 182 -37.8910 183 -38.1217 184 -38.2000 185 -37.7527
186 -38.3398 187 -38.3672 188 -37.7138 189 -37.7514 190 -37.6076
191 -37.8215 192 -36.8944 193 -37.0535 194 -37.3326 195 -37.5858
196 -39.8484 197 -36.8092
E-fermi : -0.3995 XC(G=0): -7.3465 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9978 2.00000
2 -22.6743 2.00000
3 -22.6693 2.00000
4 -22.6302 2.00000
5 -22.6131 2.00000
6 -22.5784 2.00000
7 -22.5595 2.00000
8 -22.5396 2.00000
9 -22.4736 2.00000
10 -22.4481 2.00000
11 -22.4088 2.00000
12 -22.4011 2.00000
13 -22.3521 2.00000
14 -22.2975 2.00000
15 -22.2271 2.00000
16 -22.1068 2.00000
17 -22.0873 2.00000
18 -21.9830 2.00000
19 -21.9359 2.00000
20 -21.9057 2.00000
21 -21.8833 2.00000
22 -21.8670 2.00000
23 -21.7972 2.00000
24 -21.7411 2.00000
25 -21.5120 2.00000
26 -20.2854 2.00000
27 -19.9574 2.00000
28 -19.8920 2.00000
29 -19.8796 2.00000
30 -19.7771 2.00000
31 -19.7415 2.00000
32 -19.7353 2.00000
33 -19.6975 2.00000
34 -19.6515 2.00000
35 -19.3873 2.00000
36 -18.1688 2.00000
37 -18.1073 2.00000
38 -17.9801 2.00000
39 -17.9338 2.00000
40 -17.7621 2.00000
41 -17.2873 2.00000
42 -17.1356 2.00000
43 -17.1198 2.00000
44 -16.9789 2.00000
45 -16.9093 2.00000
46 -16.8516 2.00000
47 -16.7674 2.00000
48 -16.6909 2.00000
49 -16.5946 2.00000
50 -16.4033 2.00000
51 -16.0255 2.00000
52 -15.9591 2.00000
53 -15.8628 2.00000
54 -15.7575 2.00000
55 -15.6300 2.00000
56 -15.3700 2.00000
57 -15.2766 2.00000
58 -15.2557 2.00000
59 -15.0695 2.00000
60 -15.0192 2.00000
61 -14.9977 2.00000
62 -14.7869 2.00000
63 -14.7559 2.00000
64 -14.7274 2.00000
65 -14.4263 2.00000
66 -14.3384 2.00000
67 -14.2896 2.00000
68 -14.2286 2.00000
69 -14.1986 2.00000
70 -14.1799 2.00000
71 -14.0927 2.00000
72 -14.0302 2.00000
73 -13.9931 2.00000
74 -13.9733 2.00000
75 -13.9298 2.00000
76 -13.8702 2.00000
77 -13.7157 2.00000
78 -13.6451 2.00000
79 -13.4946 2.00000
80 -13.3869 2.00000
81 -13.0468 2.00000
82 -12.9261 2.00000
83 -12.8884 2.00000
84 -12.7906 2.00000
85 -12.6649 2.00000
86 -12.5744 2.00000
87 -12.5502 2.00000
88 -12.5086 2.00000
89 -12.4516 2.00000
90 -12.2917 2.00000
91 -12.1769 2.00000
92 -12.0058 2.00000
93 -11.9723 2.00000
94 -11.7497 2.00000
95 -11.7017 2.00000
96 -11.6251 2.00000
97 -11.4684 2.00000
98 -11.4553 2.00000
99 -11.3258 2.00000
100 -11.2132 2.00000
101 -11.1701 2.00000
102 -11.0736 2.00000
103 -11.0456 2.00000
104 -10.9957 2.00000
105 -10.9836 2.00000
106 -10.9001 2.00000
107 -10.8355 2.00000
108 -10.6943 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 -3809.04768 176.73468 -2930.53814 -161.32346 2240.86854 1155.80712
Hartree 6030.36766 9720.79122 6544.69892 -295.06682 1142.59084 230.87556
E(xc) -2772.73712 -2774.30834 -2772.07093 1.03324 5.74890 4.95563
Local -10856.05443-18617.85846-12299.83385 483.98739 -3313.14108 -1305.34974
n-local -1259.74909 -1258.77119 -1258.12614 -8.26810 0.20041 -5.25079
augment 137.11705 139.38112 140.79894 -0.37079 2.30455 0.18224
Kinetic 11614.19731 11702.15769 11660.49016 -17.81269 -79.75589 -76.67027
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0919011 -16.0588716 -18.7666604 2.1787736 -1.1837332 4.5497479
in kB -13.1036193 -10.4733414 -12.2393184 1.4209616 -0.7720121 2.9672734
external PRESSURE = -11.9387597 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
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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0.753E+02 -.211E+01 0.978E+01 -.809E+02 0.176E+01 -.115E+02 0.559E+01 0.355E+00 0.169E+01 0.213E-03 -.342E-03 0.224E-03
-.520E+02 -.366E+02 0.303E+02 0.567E+02 0.402E+02 -.306E+02 -.470E+01 -.360E+01 0.268E+00 -.739E-04 0.124E-03 0.418E-04
0.481E+02 0.326E+02 -.631E+01 -.528E+02 -.362E+02 0.654E+01 0.468E+01 0.362E+01 -.235E+00 0.122E-03 -.318E-03 0.925E-04
0.648E+02 0.180E+02 0.125E+02 -.689E+02 -.202E+02 -.162E+02 0.417E+01 0.216E+01 0.376E+01 0.238E-03 -.336E-03 0.707E-04
0.650E+02 0.122E+02 -.882E+01 -.706E+02 -.124E+02 0.104E+02 0.557E+01 0.219E+00 -.155E+01 0.185E-03 -.226E-03 0.150E-03
-.625E+02 -.318E+02 -.495E+02 0.665E+02 0.335E+02 0.534E+02 -.403E+01 -.166E+01 -.384E+01 0.172E-03 -.153E-03 -.448E-04
-.713E+02 -.831E+01 -.316E+02 0.771E+02 0.805E+01 0.303E+02 -.576E+01 0.267E+00 0.132E+01 0.162E-03 0.530E-04 0.189E-03
0.118E+02 -.745E+01 0.424E+02 -.110E+02 0.775E+01 -.483E+02 -.731E+00 -.300E+00 0.588E+01 0.306E-03 -.929E-04 -.110E-03
0.485E+02 -.343E+02 0.474E+02 -.523E+02 0.371E+02 -.507E+02 0.385E+01 -.284E+01 0.330E+01 -.253E-04 0.268E-03 -.115E-03
-.200E+01 0.148E+02 -.593E+02 0.155E+01 -.146E+02 0.649E+02 0.442E+00 -.215E+00 -.569E+01 0.341E-03 0.301E-05 0.706E-04
-.378E+02 0.289E+02 -.381E+02 0.417E+02 -.316E+02 0.412E+02 -.399E+01 0.268E+01 -.317E+01 0.172E-03 -.665E-04 0.835E-04
-.402E+02 -.252E+02 -.914E+01 0.449E+02 0.288E+02 0.923E+01 -.472E+01 -.360E+01 -.867E-01 0.149E-03 0.121E-03 0.108E-03
0.554E+02 0.320E+02 0.177E+02 -.603E+02 -.354E+02 -.178E+02 0.486E+01 0.338E+01 0.849E-01 -.941E-04 -.149E-03 0.962E-04
0.416E+02 0.311E+02 0.383E+02 -.449E+02 -.356E+02 -.407E+02 0.324E+01 0.445E+01 0.241E+01 -.243E-03 -.453E-03 -.982E-04
0.479E+02 0.296E+02 0.110E+02 -.538E+02 -.296E+02 -.118E+02 0.588E+01 0.573E-02 0.824E+00 -.239E-03 0.166E-03 0.128E-03
-.458E+02 -.332E+02 -.480E+02 0.486E+02 0.375E+02 0.508E+02 -.283E+01 -.426E+01 -.277E+01 0.266E-04 0.322E-03 0.107E-03
-.680E+02 -.650E+01 -.528E+02 0.738E+02 0.582E+01 0.543E+02 -.576E+01 0.681E+00 -.153E+01 0.187E-03 0.262E-03 0.249E-03
0.476E+01 -.266E+02 -.581E+02 -.637E+01 0.283E+02 0.633E+02 0.162E+01 -.169E+01 -.518E+01 0.994E-04 -.117E-03 -.219E-04
0.729E+02 0.111E+02 -.836E+00 -.786E+02 -.119E+02 0.203E+01 0.572E+01 0.764E+00 -.119E+01 -.747E-05 -.942E-04 -.102E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.149E+01 -.251E+01 0.516E+01 -.128E-03 0.390E-03 0.133E-03
-.410E+02 -.183E+02 0.152E+02 0.467E+02 0.194E+02 -.163E+02 -.576E+01 -.105E+01 0.105E+01 0.139E-03 0.299E-03 0.536E-03
-.405E+02 0.216E+02 0.638E+02 0.428E+02 -.230E+02 -.691E+02 -.231E+01 0.134E+01 0.526E+01 0.123E-03 0.376E-03 -.402E-05
0.240E+02 -.178E+02 -.566E+02 -.264E+02 0.192E+02 0.618E+02 0.239E+01 -.137E+01 -.522E+01 0.128E-03 0.236E-03 -.101E-03
0.231E+02 0.500E+02 0.554E+02 -.232E+02 -.551E+02 -.584E+02 0.100E+00 0.504E+01 0.299E+01 0.174E-03 -.262E-03 -.285E-03
0.381E+02 0.215E+02 0.617E+02 -.416E+02 -.221E+02 -.664E+02 0.351E+01 0.598E+00 0.464E+01 -.146E-04 -.407E-03 -.127E-03
-.928E+00 -.466E+02 -.372E+02 0.878E+00 0.517E+02 0.401E+02 0.477E-01 -.507E+01 -.293E+01 -.332E-04 0.272E-03 0.136E-03
-.272E+02 -.337E+02 -.467E+02 0.305E+02 0.341E+02 0.514E+02 -.332E+01 -.456E+00 -.478E+01 0.843E-04 -.119E-03 -.110E-03
0.375E+02 -.163E+02 -.443E+02 -.395E+02 0.177E+02 0.497E+02 0.197E+01 -.143E+01 -.537E+01 -.867E-03 -.152E-03 -.138E-03
0.443E+02 -.304E+02 -.177E+02 -.491E+02 0.335E+02 0.182E+02 0.478E+01 -.315E+01 -.513E+00 -.439E-03 0.840E-04 -.524E-03
-.131E+02 0.260E+02 0.251E+02 0.152E+02 -.276E+02 -.302E+02 -.210E+01 0.154E+01 0.511E+01 0.352E-03 0.338E-03 -.113E-04
-.392E+02 0.367E+02 0.213E+02 0.442E+02 -.397E+02 -.219E+02 -.492E+01 0.297E+01 0.564E+00 0.254E-03 -.110E-03 -.184E-03
0.549E+02 0.359E+01 0.311E+02 -.605E+02 -.548E+01 -.355E+02 0.555E+01 0.189E+01 0.432E+01 0.316E-04 0.653E-03 -.892E-04
0.107E+02 -.186E+02 0.164E+02 -.137E+02 0.204E+02 -.212E+02 0.298E+01 -.181E+01 0.482E+01 0.523E-04 0.403E-03 -.259E-03
-----------------------------------------------------------------------------------------------
0.111E+02 0.408E+01 0.597E+02 0.830E-12 0.320E-12 0.821E-12 -.111E+02 -.412E+01 -.596E+02 0.804E-02 0.111E-01 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62615 6.00203 11.89020 -0.008050 -0.004014 0.005074
0.31258 6.71206 12.49204 0.005585 -0.007960 0.004436
0.39678 7.98261 11.90401 -0.002431 -0.016954 0.001033
12.78884 8.08692 10.87086 -0.001819 0.006579 -0.002317
1.31669 8.93202 12.33296 -0.000187 -0.000415 0.002134
2.12584 8.52813 13.38835 0.004558 0.000334 0.009015
2.05131 7.25061 0.49205 0.001737 0.017705 -0.008123
1.14940 6.29045 0.04941 0.004320 -0.000454 0.010100
2.89436 7.23553 1.71464 -0.001740 0.004383 0.005610
3.01449 9.36925 0.75447 0.011957 -0.004940 0.009442
3.65410 9.14534 3.12688 0.003970 0.003145 -0.003462
4.59556 10.16388 3.26187 0.003486 0.003282 -0.000539
4.68732 10.88031 4.45667 -0.006146 -0.005551 0.004831
3.83220 10.55638 5.50826 0.002913 -0.004063 -0.015636
2.89310 9.52495 5.37970 0.003582 0.000857 -0.010605
2.80420 8.82029 4.19346 0.003294 0.001061 -0.012801
4.48570 12.35798 7.02660 -0.004456 0.008690 0.001421
5.87393 12.45823 7.06795 0.001302 0.000451 0.004803
6.45217 0.04861 7.64744 0.001651 -0.010933 -0.007916
5.63813 1.05576 8.16755 0.008821 0.003690 0.006570
4.24615 0.96339 8.08152 0.001409 0.004976 0.000278
3.67509 13.38053 7.50682 -0.003584 0.000833 0.004822
7.17725 2.08196 9.87787 -0.004116 0.003830 -0.008104
7.30046 3.45718 10.43561 0.007995 -0.008253 0.008031
6.35397 4.27118 9.80578 0.007628 -0.001125 -0.000864
5.67225 3.46888 8.76821 0.001236 0.006178 0.009275
6.15925 5.60804 10.13752 -0.002315 -0.003236 -0.008660
7.02956 6.09527 11.10420 -0.015241 0.012230 0.001677
7.99753 5.28999 11.70948 -0.015470 -0.002668 -0.009053
8.15665 3.93991 11.41966 -0.001670 -0.015773 -0.001976
8.85299 6.14999 12.55496 0.014674 -0.002884 -0.001315
7.22862 7.49243 11.57020 0.012020 0.024736 -0.005678
9.28157 8.60752 12.52672 -0.000232 0.008459 0.000729
10.26857 8.56132 0.04688 0.002279 -0.000517 -0.012137
11.25655 9.53632 0.08215 -0.007925 0.005028 0.011150
11.23842 10.58220 12.63330 -0.000662 -0.012178 -0.007029
10.21976 10.67247 11.68487 0.007016 0.003345 0.008183
9.24307 9.68382 11.62578 0.013348 0.010281 -0.012920
12.58602 12.02758 0.41832 -0.001147 -0.004570 -0.013214
0.45390 12.15215 0.79888 -0.001119 0.002432 0.004215
0.76837 12.55008 2.10395 0.001258 0.005863 -0.002122
13.20575 12.85655 2.99047 0.009704 -0.005434 -0.001308
11.87335 12.83800 2.55556 0.005352 0.004342 0.005035
11.55807 12.41005 1.28224 0.005970 0.005028 0.003801
12.54912 12.37923 5.28478 -0.006305 0.004699 -0.002723
12.60168 13.09844 6.56286 -0.000935 -0.009009 0.004824
0.18699 0.47806 6.49649 -0.010799 -0.011716 -0.006087
0.67254 0.52405 5.07305 0.001466 0.001885 0.006108
0.60557 1.17081 7.62924 0.005586 -0.002736 -0.002273
13.30500 0.97079 8.77759 -0.008428 0.005889 0.003517
12.14024 0.20841 8.75456 0.005382 0.000722 -0.012767
11.77633 12.96106 7.66716 -0.006346 -0.001668 0.000557
11.44599 0.31531 10.04965 -0.011558 -0.006388 0.000753
0.03755 1.49763 10.19102 -0.000174 -0.012591 -0.001478
11.90760 1.48583 12.20544 0.002079 0.005218 0.006574
10.55690 1.50123 12.60185 0.007260 -0.003335 -0.006960
10.19086 1.94944 0.39959 0.000951 -0.002116 -0.011450
11.16199 2.41439 1.28775 -0.001923 -0.000602 0.007302
12.50829 2.37366 0.91683 -0.006247 -0.000173 -0.005194
12.88187 1.90163 13.13220 0.002191 -0.001951 0.001907
9.76597 3.41397 3.04829 0.009081 0.000684 0.000661
8.81607 4.06243 2.25142 -0.004144 -0.004128 -0.002642
7.75276 4.74551 2.84956 0.003158 0.004706 -0.004234
7.62773 4.78611 4.23675 0.002846 -0.016364 0.000480
8.57341 4.12107 5.03024 0.009876 -0.002904 0.001760
9.63117 3.43570 4.44520 -0.000976 -0.005853 -0.006853
5.39317 5.41221 5.40631 -0.009867 0.000411 0.004713
5.11594 6.55405 6.35338 -0.001194 -0.002780 -0.013476
6.22596 7.40736 6.34351 -0.004776 0.005118 0.004091
7.17510 6.91387 5.32235 -0.006116 0.013759 0.012945
6.36863 8.49261 7.20480 0.014168 0.005634 -0.002501
5.29680 8.70473 8.05993 0.005685 -0.004156 -0.009775
4.14381 7.91835 8.02284 -0.002997 -0.000548 0.004860
4.02102 6.81043 7.18053 0.003938 -0.005579 -0.005725
3.14097 8.54576 8.93147 -0.003737 0.004545 0.000417
5.09639 9.81046 9.02565 -0.009238 -0.001677 0.013656
3.03566 10.84174 9.99811 0.003948 -0.015740 -0.002115
1.67136 10.99879 9.72996 0.001329 0.005407 0.002476
1.00685 12.17132 10.08083 -0.014073 -0.000714 0.001115
1.71395 13.24996 10.61994 0.006828 -0.006795 -0.000158
3.04469 13.04984 11.00374 -0.013695 0.007448 0.002960
3.69793 11.85043 10.71948 -0.001402 0.010362 0.007446
1.51168 3.62929 10.01676 -0.023669 0.000854 -0.036035
0.10410 3.07268 10.19073 -0.010653 -0.002310 0.003472
12.57262 3.61013 9.21353 0.007706 -0.007045 0.011600
12.96387 4.32400 8.13198 -0.002961 -0.012774 0.001131
0.90028 4.53826 7.83842 0.005648 -0.009028 0.008702
1.86435 4.17894 8.71614 -0.002395 -0.013772 -0.000355
11.08062 5.89924 7.93712 -0.000366 0.006956 -0.000215
10.87252 7.02855 7.02480 -0.005563 0.005332 0.001493
11.51190 6.74451 5.80925 0.000588 -0.015086 -0.001595
12.29204 5.49383 5.98907 -0.000729 0.002458 -0.012218
11.38575 7.57317 4.69665 0.000757 -0.004144 0.010294
10.63019 8.72058 4.91598 -0.000014 -0.000775 -0.015898
10.10986 9.05061 6.16914 0.005613 -0.011369 0.005512
10.19086 8.21208 7.26905 -0.005799 -0.000877 0.006083
9.33248 10.29893 6.04727 -0.004436 0.004450 0.007596
10.09756 9.70714 3.93922 0.001410 -0.003033 0.006965
8.61949 11.73866 4.16690 0.005863 0.011070 -0.004492
7.82750 11.63435 3.01978 -0.006068 0.003366 0.001191
7.04766 12.71421 2.60369 -0.003691 -0.005153 -0.015364
7.06337 0.36525 3.34650 0.004278 0.008619 0.013159
7.89966 0.48200 4.46335 -0.000124 0.009055 -0.005602
8.67790 12.95017 4.86817 -0.002543 0.006474 0.011472
5.61104 1.72904 1.95339 0.002219 0.005880 -0.010782
4.43212 2.47004 2.07753 0.007231 -0.004327 -0.013044
3.77033 2.87940 0.92265 -0.000723 0.004147 0.003371
4.26543 2.54520 13.12914 -0.001640 -0.003347 0.015308
5.44171 1.80218 13.02969 -0.006677 0.003636 -0.009223
6.13424 1.40012 0.70054 -0.021148 0.007810 0.011854
12.08348 6.88684 10.96906 0.006243 0.007979 -0.006204
3.39302 8.55619 1.85875 -0.009435 0.001807 -0.001728
6.19473 2.16640 8.85657 0.004580 0.008825 0.000108
8.42303 7.48646 12.33458 -0.000917 0.001147 -0.001550
13.38311 13.07280 4.38880 0.006580 0.001617 -0.006663
12.26729 1.06766 10.88950 0.001836 0.008961 0.004016
6.70614 5.66358 4.90015 -0.003543 -0.000488 -0.011557
3.73953 9.71700 9.46335 0.003654 -0.005816 -0.003153
12.04209 5.06078 7.33629 -0.011223 0.016493 -0.001399
9.30642 10.61487 4.68519 -0.005354 0.000479 0.009554
3.80536 11.18281 6.72854 0.001847 0.010097 0.015156
12.21054 4.87658 12.13522 0.003807 -0.008329 0.009191
12.54013 8.98937 10.08393 -0.003483 -0.008019 -0.002130
3.08896 6.31490 2.49368 0.005511 0.002406 0.002873
3.32046 10.54148 0.60331 0.000501 -0.006441 -0.001200
12.26408 11.52945 12.63293 0.014484 0.011919 -0.005761
7.74767 1.06524 10.23367 0.000086 0.001747 0.013770
4.82770 3.84348 7.96596 0.003492 0.006738 -0.005017
9.77013 5.79302 13.27713 0.004058 0.004145 0.008600
6.52745 8.46537 11.33578 -0.008025 -0.001205 -0.002467
10.91233 2.79659 2.59814 -0.008293 0.005331 0.008949
11.93937 11.34554 5.04548 0.001026 0.000791 0.001231
1.50675 1.25467 4.57078 0.005131 0.001889 -0.005592
10.34095 13.38135 10.30415 -0.001572 0.006641 0.002358
2.29571 3.67870 10.97037 0.026747 -0.002732 0.023301
1.21709 1.00151 10.83011 0.001410 0.014506 0.008747
4.69296 4.46516 5.11523 -0.004780 -0.005707 -0.007057
8.17703 7.46885 4.89223 -0.001017 -0.004869 -0.005111
2.00357 8.14401 9.14834 -0.002917 -0.006237 -0.000613
5.90647 10.65513 9.35887 0.006602 0.008392 -0.000512
6.25351 1.44930 3.14701 0.011940 0.000919 0.014383
10.53274 5.69261 9.01884 0.001355 -0.001645 -0.001766
13.03189 4.92652 5.20473 -0.000989 -0.002924 -0.003929
8.77780 10.91586 6.95367 -0.000731 -0.000439 -0.002757
10.24062 9.73035 2.73164 0.004336 -0.006758 -0.003755
1.35781 9.93547 11.91499 0.002382 0.004847 -0.003906
1.05583 5.30849 0.51429 -0.003982 0.001370 -0.003064
5.23386 10.42450 2.41986 -0.007403 -0.001773 0.008855
5.40373 11.69408 4.54973 0.007881 0.007814 -0.000813
2.21406 9.31549 6.20606 -0.007977 0.005150 0.016691
2.05723 8.03475 4.08035 -0.001801 0.007487 0.008329
6.51822 11.65108 6.72664 0.004034 0.003148 0.002396
7.53537 0.10592 7.74404 -0.005895 -0.003422 0.003124
3.62160 1.74663 8.50510 -0.003714 -0.008283 -0.001275
2.59756 13.23747 7.49335 0.000283 0.002421 -0.001861
5.40778 6.22627 9.64886 0.005741 0.012548 0.001234
8.92570 3.33097 11.89476 0.001219 -0.002385 0.002888
10.28055 7.75834 0.77584 0.000784 0.003111 0.006891
12.01868 9.50122 0.85919 -0.001472 0.001003 -0.003444
10.18485 11.51543 10.99725 0.004008 -0.006527 -0.003443
8.45428 9.76245 10.87873 0.000105 -0.002627 -0.001085
1.25272 11.88704 0.10641 0.001175 0.000050 -0.000662
1.80909 12.57929 2.42805 0.002844 -0.002126 -0.000700
11.07523 13.13516 3.23523 -0.005599 -0.000625 -0.000558
10.51983 12.34497 0.96057 -0.003913 0.001420 -0.006778
1.47158 1.83009 7.59712 0.005154 0.002682 0.004883
10.91371 12.29282 7.69979 0.002082 0.002921 -0.001208
9.79010 1.13003 11.92402 -0.000773 0.000994 0.003865
9.14223 1.91376 0.69341 -0.004507 0.000671 -0.000909
13.26694 2.68957 1.63455 0.000969 0.001563 0.003369
0.46974 1.85822 12.87967 -0.001140 -0.000549 0.002398
8.94155 4.10000 1.17248 -0.002176 0.001969 0.003804
7.03478 5.28315 2.22871 -0.005202 0.001237 -0.006396
8.48844 4.16581 6.11847 -0.004976 0.001968 -0.001438
10.38249 2.92887 5.05339 -0.008638 0.008308 -0.003923
7.24242 9.14431 7.21208 -0.008349 -0.005425 0.001755
3.12569 6.19279 7.16564 -0.002083 -0.004175 -0.004621
1.09329 10.19770 9.27699 -0.008534 -0.008729 -0.007235
13.40784 12.19917 9.92175 0.005836 -0.005749 0.000793
3.57671 0.31355 11.51712 -0.001744 -0.009042 -0.003631
4.73799 11.72887 11.00900 0.002370 0.000305 0.000676
13.25957 3.37982 11.20408 0.003723 -0.006729 -0.008828
11.51681 3.45076 9.42881 0.002107 0.001115 0.000812
1.16620 5.01959 6.89735 0.002489 -0.000130 -0.012046
2.91682 4.38403 8.52426 0.006819 -0.001635 -0.006342
11.81606 7.32563 3.72584 -0.001263 -0.007126 -0.003530
9.74257 8.45644 8.23257 0.001208 -0.003818 -0.001254
7.79693 10.69491 2.46870 -0.004659 -0.000660 -0.006604
6.39439 12.60493 1.73921 0.004074 -0.001489 0.003620
7.89671 1.42048 5.01484 -0.002034 -0.010559 -0.006181
9.30607 13.03774 5.75263 -0.005414 0.003848 -0.005258
4.06676 2.73022 3.07168 0.004600 0.003178 0.013725
2.85947 3.47345 1.01530 0.001281 -0.003488 0.005709
5.83923 1.51823 12.05491 -0.004644 -0.007803 0.003285
7.06467 0.84283 0.60635 0.015890 -0.009841 0.001233
11.30330 6.62697 10.35690 -0.004370 -0.004542 -0.001092
3.73121 2.86736 12.23744 -0.001461 -0.002939 0.002459
-----------------------------------------------------------------------------------
total drift: -0.030017 -0.029324 0.044499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6493805988 eV
energy without entropy= -1428.6975108558 energy(sigma->0) = -1428.66542402
d Force = 0.8558639E-04[ 0.753E-04, 0.958E-04] d Energy = 0.9381129E-04-0.822E-05
d Force =-0.4902121E+00[-0.490E+00,-0.490E+00] d Ewald =-0.4902127E+00 0.582E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.4986634E-04 (-0.7567380E-02)
number of electron 692.0000091 magnetization
augmentation part 29.5115982 magnetization
free energy = -0.142864933281E+04 energy without entropy= -0.142869746388E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1216491E-03 (-0.1568222E-03)
number of electron 692.0000091 magnetization
augmentation part 29.5114132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0171
1.0171
free energy = -0.142864945446E+04 energy without entropy= -0.142869761458E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.8786112E-05 (-0.4152082E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5114132 magnetization
free energy = -0.142864944568E+04 energy without entropy= -0.142869763031E+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 -55.2499 3 -55.2654 4 -57.1715 5 -55.1121
6 -55.3175 7 -55.3337 8 -55.2190 9 -57.2573 10 -57.2773
11 -55.3676 12 -54.4537 13 -54.3315 14 -55.8840 15 -54.3854
16 -54.5025 17 -55.6898 18 -54.2681 19 -54.3701 20 -55.4122
21 -54.4217 22 -54.2618 23 -57.4347 24 -55.5415 25 -55.5346
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31 -57.4084 32 -57.4515 33 -55.3252 34 -54.1342 35 -54.0812
36 -55.4458 37 -53.8959 38 -54.1545 39 -55.5877 40 -54.1555
41 -54.3230 42 -55.2702 43 -54.2837 44 -54.1436 45 -57.3206
46 -55.3478 47 -55.4273 48 -57.3127 49 -55.2962 50 -55.4984
51 -55.2705 52 -55.2170 53 -56.9543 54 -57.5117 55 -55.3822
56 -54.2139 57 -54.3025 58 -55.7115 59 -54.1862 60 -54.2832
61 -55.9899 62 -54.4000 63 -54.5718 64 -55.4146 65 -54.6738
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96 -55.4143 97 -57.3588 98 -57.3054 99 -55.4521 100 -54.5523
101 -54.4374 102 -55.8776 103 -54.3262 104 -54.5309 105 -55.4703
106 -53.7978 107 -53.8598 108 -53.6545 109 -53.9835 110 -54.0562
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116 -70.5766 117 -70.6090 118 -70.6983 119 -71.2024 120 -70.8057
121 -77.2750 122 -75.8429 123 -75.8177 124 -75.9587 125 -76.0145
126 -76.8743 127 -76.1092 128 -76.1913 129 -76.1450 130 -76.1555
131 -77.3026 132 -76.0983 133 -75.9488 134 -75.5347 135 -75.7725
136 -77.1932 137 -75.8631 138 -76.0211 139 -76.0160 140 -75.8845
141 -77.1402 142 -76.7063 143 -76.4546 144 -76.0724 145 -75.9967
146 -37.9704 147 -38.1269 148 -37.6357 149 -37.6444 150 -37.7685
151 -37.7809 152 -37.4784 153 -37.5230 154 -37.7585 155 -37.6621
156 -38.4103 157 -38.2190 158 -37.2927 159 -37.4133 160 -36.9750
161 -37.2952 162 -37.3449 163 -37.4355 164 -37.5872 165 -37.4551
166 -38.3042 167 -38.1341 168 -37.2440 169 -37.7257 170 -37.4172
171 -37.4446 172 -37.6367 173 -37.7332 174 -38.0339 175 -37.8662
176 -38.1737 177 -38.2726 178 -37.2845 179 -37.6852 180 -37.3800
181 -37.2093 182 -37.8905 183 -38.1227 184 -38.2000 185 -37.7544
186 -38.3395 187 -38.3665 188 -37.7151 189 -37.7499 190 -37.6106
191 -37.8173 192 -36.8942 193 -37.0563 194 -37.3331 195 -37.5865
196 -39.8493 197 -36.8085
E-fermi : -0.3997 XC(G=0): -7.3464 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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-0.002 -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
9.128 -4.359 -0.451 -0.034 -0.310 -0.105 -0.004 -0.069
-4.359 2.233 0.286 0.054 0.237 0.067 0.003 0.045
-0.451 0.286 1.889 -0.199 0.245 0.204 -0.039 0.035
-0.034 0.054 -0.199 1.402 0.210 -0.039 0.119 0.028
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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 -3809.58779 177.34677 -2929.62991 -161.09086 2240.80867 1156.22815
Hartree 6030.21711 9721.17286 6545.42429 -295.02630 1142.56389 230.96562
E(xc) -2772.75829 -2774.32751 -2772.08793 1.03395 5.74836 4.95729
Local -10855.37753-18618.74085-12301.47868 483.74582 -3313.04353 -1305.80444
n-local -1259.78136 -1258.80514 -1258.15972 -8.27331 0.20798 -5.25445
augment 137.11627 139.38060 140.80082 -0.37130 2.30434 0.18152
Kinetic 11614.36038 11702.26870 11660.58558 -17.82214 -79.74399 -76.70544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9968465 -15.8902000 -18.7311591 2.1958603 -1.1542634 4.5682515
in kB -13.0416262 -10.3633365 -12.2161649 1.4321053 -0.7527923 2.9793412
external PRESSURE = -11.8737092 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.512E+02 -.118E+02 -.783E+02 0.547E+02 0.130E+02 0.806E+02 -.351E+01 -.117E+01 -.228E+01 0.702E-03 0.420E-03 -.581E-03
-.578E+02 0.721E+02 -.966E+02 0.583E+02 -.727E+02 0.972E+02 -.494E+00 0.635E+00 -.589E+00 0.115E-02 0.145E-02 -.150E-02
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-----------------------------------------------------------------------------------------------
0.111E+02 0.410E+01 0.596E+02 0.711E-13 -.134E-11 -.739E-12 -.111E+02 -.414E+01 -.596E+02 0.807E-02 0.198E-01 0.447E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62633 6.00180 11.89043 -0.008604 -0.013236 0.011225
0.31265 6.71184 12.49237 0.006398 -0.004242 0.003625
0.39685 7.98240 11.90416 -0.004766 -0.024899 0.001323
12.78910 8.08652 10.87096 -0.007293 0.005471 -0.004144
1.31670 8.93176 12.33292 0.004292 0.002727 0.005409
2.12584 8.52801 13.38837 0.008746 0.000317 0.015019
2.05126 7.25055 0.49238 0.006414 0.025480 -0.007788
1.14943 6.29041 0.04982 0.002148 -0.004116 0.010507
2.89448 7.23573 1.71497 -0.004648 0.002790 0.003859
3.01468 9.36932 0.75462 0.006341 -0.009129 0.002343
3.65404 9.14578 3.12708 0.000055 -0.002264 -0.004031
4.59556 10.16414 3.26202 0.005824 0.006035 0.000207
4.68732 10.88055 4.45685 -0.000998 -0.002699 0.002798
3.83228 10.55666 5.50838 0.003234 0.000648 -0.009613
2.89312 9.52551 5.37982 -0.011421 -0.009280 -0.002643
2.80392 8.82077 4.19366 0.009506 0.003907 -0.017467
4.48602 12.35809 7.02679 -0.008122 0.009819 0.001697
5.87420 12.45840 7.06827 -0.002362 -0.004867 0.001225
6.45239 0.04862 7.64764 0.002750 -0.003198 -0.005387
5.63825 1.05592 8.16744 0.010665 0.001760 0.009430
4.24622 0.96345 8.08155 0.007680 0.008241 0.000829
3.67530 13.38055 7.50699 -0.000901 0.003687 0.004316
7.17726 2.08210 9.87835 -0.013969 0.007683 -0.018184
7.30047 3.45725 10.43579 0.012928 0.000785 0.016404
6.35423 4.27138 9.80575 0.008813 -0.005942 -0.001596
5.67271 3.46908 8.76812 0.003089 -0.000098 0.011940
6.15950 5.60814 10.13729 0.000892 0.007885 -0.002232
7.02981 6.09560 11.10421 -0.023566 0.004415 -0.006325
7.99755 5.29030 11.70968 -0.016843 -0.001240 -0.008435
8.15652 3.94025 11.42010 -0.001365 -0.027364 -0.005299
8.85290 6.15040 12.55503 0.029774 -0.007383 0.007378
7.22890 7.49256 11.57011 0.008927 0.038534 -0.007693
9.28196 8.60783 12.52646 -0.001682 0.005703 0.004992
10.26861 8.56183 0.04702 0.003258 0.003091 -0.019943
11.25671 9.53673 0.08201 -0.010106 0.002320 0.017822
11.23866 10.58249 12.63314 -0.001946 -0.013765 -0.011599
10.22033 10.67241 11.68423 0.007784 0.003872 0.012507
9.24356 9.68382 11.62538 0.015785 0.014717 -0.017007
12.58639 12.02773 0.41828 -0.007589 -0.006238 -0.018695
0.45420 12.15226 0.79884 -0.000202 0.000761 0.003517
0.76850 12.54993 2.10394 -0.000683 0.008866 0.001138
13.20576 12.85650 2.99036 0.012022 -0.007178 -0.000109
11.87345 12.83795 2.55538 0.004753 0.005214 0.003106
11.55825 12.41023 1.28198 0.010119 0.004047 0.004565
12.54915 12.37907 5.28476 -0.006315 0.012882 -0.000327
12.60151 13.09839 6.56286 0.003870 -0.007217 0.001578
0.18690 0.47797 6.49653 -0.010134 -0.014625 -0.012309
0.67250 0.52388 5.07291 0.000023 0.001570 0.011597
0.60566 1.17054 7.62922 -0.000911 -0.004081 -0.000217
13.30486 0.97073 8.77748 -0.008036 0.005102 0.004856
12.14000 0.20848 8.75438 0.008695 0.006984 -0.005655
11.77617 12.96123 7.66711 -0.013005 -0.008953 -0.003235
11.44578 0.31560 10.04953 -0.012338 -0.008583 -0.001423
0.03739 1.49747 10.19094 -0.000101 -0.009957 -0.000398
11.90729 1.48587 12.20544 0.001910 0.005204 0.002104
10.55656 1.50139 12.60168 0.010071 -0.003674 -0.004194
10.19062 1.94951 0.39946 0.000262 -0.002141 -0.012083
11.16179 2.41437 1.28755 -0.001609 0.001795 0.013562
12.50815 2.37357 0.91666 -0.012401 -0.000042 -0.004709
12.88166 1.90160 13.13200 0.000035 -0.001294 0.005769
9.76554 3.41412 3.04814 0.017703 -0.003630 0.001390
8.81586 4.06251 2.25125 -0.009468 -0.001884 -0.004006
7.75255 4.74547 2.84932 -0.001001 0.007943 0.001930
7.62760 4.78612 4.23663 0.003013 -0.016936 -0.003869
8.57331 4.12099 5.03007 0.003811 0.002258 0.004764
9.63102 3.43580 4.44503 -0.004556 -0.005526 -0.008501
5.39299 5.41219 5.40603 -0.009550 0.006639 0.009352
5.11565 6.55410 6.35322 -0.001203 -0.005250 -0.015373
6.22576 7.40734 6.34332 -0.009133 -0.001245 0.001748
7.17485 6.91377 5.32228 -0.010435 0.012104 0.015621
6.36847 8.49234 7.20449 0.010528 0.017069 0.010225
5.29656 8.70453 8.05989 0.011058 -0.003415 -0.014097
4.14362 7.91822 8.02264 -0.006535 0.006888 0.013457
4.02070 6.81050 7.18042 0.006076 -0.013766 -0.013868
3.14063 8.54559 8.93146 0.013418 0.010139 -0.004016
5.09605 9.81038 9.02561 -0.013778 -0.008523 0.010265
3.03529 10.84168 9.99803 0.002636 -0.021651 -0.005046
1.67100 10.99861 9.72990 0.006539 0.011728 0.005830
1.00670 12.17121 10.08082 -0.028919 -0.003309 -0.002238
1.71362 13.24983 10.61990 0.015970 -0.013772 0.001139
3.04448 13.04960 11.00373 -0.019711 0.008555 0.000508
3.69757 11.85019 10.71931 0.005066 0.015296 0.011713
1.51208 3.62886 10.01643 -0.040099 0.001355 -0.050960
0.10419 3.07258 10.19063 -0.005266 -0.004752 0.005348
12.57267 3.61013 9.21362 0.012736 -0.006999 0.011811
12.96390 4.32379 8.13199 -0.001111 -0.010594 -0.002617
0.90040 4.53783 7.83805 0.002108 -0.008855 0.011391
1.86455 4.17849 8.71571 -0.009133 -0.014478 -0.002908
11.08062 5.89910 7.93712 0.001067 0.003029 0.002855
10.87254 7.02825 7.02487 -0.008763 0.010583 -0.001407
11.51180 6.74428 5.80928 0.000541 -0.012909 -0.004977
12.29185 5.49372 5.98898 0.008279 -0.008327 -0.014573
11.38561 7.57294 4.69668 -0.000134 -0.002501 0.009704
10.63006 8.72046 4.91612 0.003559 -0.005417 -0.019387
10.10980 9.05050 6.16923 0.008047 -0.017404 0.009981
10.19091 8.21185 7.26917 -0.007090 0.000917 0.005128
9.33251 10.29880 6.04743 0.000266 -0.001192 0.000250
10.09754 9.70694 3.93928 -0.002060 0.000970 0.014311
8.61953 11.73855 4.16715 0.000428 0.013379 -0.011018
7.82746 11.63444 3.01989 0.000059 0.003155 0.009366
7.04786 12.71437 2.60388 -0.007201 -0.009370 -0.024157
7.06383 0.36529 3.34654 0.001878 0.014979 0.017011
7.89990 0.48211 4.46362 -0.003104 0.002586 -0.016008
8.67785 12.95018 4.86812 0.012513 0.003537 0.031391
5.61122 1.72917 1.95344 0.011393 0.001529 -0.009684
4.43259 2.47032 2.07779 0.003361 -0.003075 -0.007175
3.77033 2.87950 0.92313 0.008312 -0.000902 0.000887
4.26511 2.54492 13.12956 -0.007110 0.000295 0.014595
5.44128 1.80193 13.02986 -0.003948 0.003085 -0.007671
6.13423 1.40009 0.70050 -0.023185 0.007275 0.015066
12.08366 6.88617 10.96938 0.010942 0.025527 -0.012920
3.39314 8.55640 1.85893 -0.009819 0.001891 0.000312
6.19489 2.16644 8.85654 0.008369 0.015499 0.005295
8.42338 7.48684 12.33444 -0.005238 -0.003536 -0.002418
13.38301 13.07266 4.38873 0.010127 0.004020 -0.007107
12.26694 1.06786 10.88943 0.005617 0.008187 0.001094
6.70598 5.66363 4.89998 -0.005092 -0.006122 -0.012696
3.73916 9.71693 9.46341 0.006628 -0.010712 -0.006929
12.04206 5.06061 7.33637 -0.009555 0.017579 -0.005842
9.30637 10.61483 4.68554 -0.001740 -0.003111 -0.002387
3.80552 11.18310 6.72874 0.002281 0.005942 0.012110
12.21073 4.87633 12.13567 0.004992 -0.007274 0.008574
12.54029 8.98894 10.08392 -0.003145 -0.012844 0.000823
3.08902 6.31517 2.49410 0.006068 0.002683 0.002784
3.32064 10.54148 0.60319 0.001109 -0.004846 -0.000253
12.26433 11.52949 12.63280 0.018707 0.017009 -0.003210
7.74724 1.06543 10.23433 0.008056 -0.009449 0.018259
4.82834 3.84371 7.96588 -0.004152 0.010509 -0.012005
9.77020 5.79328 13.27721 -0.004245 0.007542 0.003328
6.52786 8.46568 11.33553 -0.005717 -0.006936 -0.000888
10.91194 2.79673 2.59809 -0.003864 0.002043 0.002125
11.93932 11.34562 5.04538 -0.003144 -0.008234 -0.000175
1.50676 1.25448 4.57077 0.006046 0.002695 -0.007232
10.34075 13.38167 10.30395 -0.004803 0.005412 0.003245
2.29611 3.67823 10.96961 0.040020 -0.002636 0.041168
1.21678 1.00098 10.83010 -0.001910 0.026481 0.010860
4.69278 4.46522 5.11498 -0.006421 -0.009494 -0.008535
8.17678 7.46863 4.89241 0.009671 0.001306 -0.009770
2.00350 8.14375 9.14820 -0.017873 -0.010567 0.002808
5.90604 10.65502 9.35867 0.012969 0.015090 0.002285
6.25420 1.44937 3.14694 0.005863 0.006300 0.011353
10.53286 5.69251 9.01890 -0.000082 -0.001349 -0.000204
13.03168 4.92614 5.20458 -0.008151 0.003790 0.002820
8.77795 10.91556 6.95371 -0.008868 0.008827 0.010938
10.24062 9.73015 2.73178 0.004042 -0.005848 -0.006789
1.35789 9.93513 11.91487 0.002320 0.005971 -0.004648
1.05584 5.30856 0.51498 -0.004305 0.001394 -0.003825
5.23406 10.42480 2.42012 -0.008508 -0.002730 0.009262
5.40394 11.69422 4.55003 0.005995 0.005977 -0.001348
2.21361 9.31588 6.20623 0.000508 0.008876 0.008991
2.05693 8.03529 4.08034 -0.002155 0.007710 0.009514
6.51832 11.65129 6.72689 0.006568 0.000412 0.001749
7.53561 0.10586 7.74420 -0.006352 -0.002626 0.003654
3.62188 1.74687 8.50506 -0.004973 -0.008485 -0.001279
2.59786 13.23788 7.49346 -0.004206 -0.000571 -0.002482
5.40820 6.22662 9.64846 0.007588 0.009912 0.002117
8.92547 3.33105 11.89538 -0.002060 0.001400 0.001233
10.28048 7.75901 0.77591 0.000747 -0.000861 0.010911
12.01862 9.50169 0.85937 -0.002284 0.001723 -0.005490
10.18558 11.51521 10.99646 0.003838 -0.005997 -0.004202
8.45510 9.76236 10.87801 -0.001232 -0.003431 -0.001161
1.25305 11.88700 0.10651 0.001808 0.000110 -0.001534
1.80911 12.57917 2.42818 0.004891 -0.002323 -0.000070
11.07531 13.13511 3.23487 -0.007647 0.000214 0.001934
10.52011 12.34521 0.96016 -0.005692 0.001304 -0.007352
1.47150 1.82973 7.59709 0.010453 0.006056 0.004916
10.91345 12.29299 7.69961 0.003748 0.004351 -0.000739
9.78983 1.13029 11.92386 -0.002752 0.000037 0.002066
9.14201 1.91388 0.69320 -0.005285 0.000906 -0.000076
13.26666 2.68946 1.63436 0.003937 0.002572 0.005625
0.46946 1.85816 12.87959 0.001646 -0.001022 0.000733
8.94122 4.10010 1.17242 -0.000829 0.001713 0.000113
7.03453 5.28324 2.22860 -0.004524 0.000502 -0.006353
8.48824 4.16594 6.11833 -0.004197 0.001181 -0.002793
10.38218 2.92909 5.05320 -0.004402 0.005587 -0.002235
7.24224 9.14421 7.21201 -0.009927 -0.007553 0.000860
3.12540 6.19275 7.16539 -0.001333 -0.002893 -0.004081
1.09303 10.19769 9.27703 -0.012257 -0.013756 -0.010073
13.40740 12.19897 9.92175 0.015219 -0.005310 0.002237
3.57655 0.31326 11.51709 -0.001512 -0.008574 -0.003214
4.73775 11.72879 11.00888 -0.000910 -0.000649 -0.000698
13.26002 3.37980 11.20407 0.003396 -0.006730 -0.009190
11.51706 3.45094 9.42917 -0.003291 0.000771 0.001349
1.16612 5.01918 6.89692 0.002702 -0.000750 -0.011492
2.91678 4.38347 8.52356 0.013330 -0.000705 -0.006984
11.81593 7.32538 3.72579 -0.002414 -0.006392 -0.001312
9.74258 8.45620 8.23278 0.002587 -0.004509 -0.003684
7.79685 10.69517 2.46885 -0.005117 -0.005801 -0.009695
6.39458 12.60508 1.73919 0.007074 -0.000155 0.008293
7.89715 1.42040 5.01491 -0.002434 -0.003244 -0.001785
9.30625 13.03767 5.75295 -0.013105 0.002839 -0.016205
4.06749 2.73067 3.07206 0.005537 0.002767 0.012102
2.85976 3.47349 1.01590 -0.005572 0.000960 0.006573
5.83851 1.51784 12.05513 -0.003791 -0.008548 -0.000338
7.06454 0.84269 0.60619 0.017077 -0.010252 0.000869
11.30367 6.62652 10.35704 -0.007768 -0.007352 -0.002499
3.73064 2.86698 12.23791 -0.000840 -0.003618 0.003533
-----------------------------------------------------------------------------------
total drift: -0.031918 -0.028832 0.045040
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6494456762 eV
energy without entropy= -1428.6976303089 energy(sigma->0) = -1428.66550722
d Force = 0.6511747E-04[-0.204E-04, 0.151E-03] d Energy = 0.6507742E-04 0.400E-07
d Force =-0.9802021E+00[-0.980E+00,-0.980E+00] d Ewald =-0.9802019E+00-0.276E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1500470E-03 (-0.2061655E-01)
number of electron 692.0000089 magnetization
augmentation part 29.5116781 magnetization
free energy = -0.142864960451E+04 energy without entropy= -0.142869777006E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.3328162E-03 (-0.4266139E-03)
number of electron 692.0000089 magnetization
augmentation part 29.5113116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
0.9972
free energy = -0.142864993733E+04 energy without entropy= -0.142869805702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.2284478E-04 (-0.1159568E-04)
number of electron 692.0000089 magnetization
augmentation part 29.5113961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
0.9631 2.0104
free energy = -0.142864991448E+04 energy without entropy= -0.142869806083E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.7867493E-07 (-0.5360692E-05)
number of electron 692.0000089 magnetization
augmentation part 29.5113961 magnetization
free energy = -0.142864991456E+04 energy without entropy= -0.142869795927E+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 -55.2491 3 -55.2652 4 -57.1724 5 -55.1125
6 -55.3174 7 -55.3336 8 -55.2184 9 -57.2582 10 -57.2776
11 -55.3691 12 -54.4548 13 -54.3326 14 -55.8845 15 -54.3875
16 -54.5042 17 -55.6886 18 -54.2667 19 -54.3690 20 -55.4119
21 -54.4209 22 -54.2606 23 -57.4340 24 -55.5408 25 -55.5339
26 -57.4694 27 -55.4379 28 -55.5446 29 -55.5124 30 -55.3599
31 -57.4087 32 -57.4514 33 -55.3256 34 -54.1345 35 -54.0818
36 -55.4467 37 -53.8963 38 -54.1549 39 -55.5883 40 -54.1551
41 -54.3225 42 -55.2704 43 -54.2836 44 -54.1440 45 -57.3207
46 -55.3482 47 -55.4280 48 -57.3129 49 -55.2970 50 -55.4989
51 -55.2707 52 -55.2170 53 -56.9546 54 -57.5124 55 -55.3824
56 -54.2135 57 -54.3026 58 -55.7122 59 -54.1869 60 -54.2834
61 -55.9892 62 -54.3984 63 -54.5703 64 -55.4133 65 -54.6729
66 -54.5154 67 -57.2309 68 -55.4036 69 -55.3971 70 -57.2866
71 -55.2396 72 -55.3419 73 -55.3930 74 -55.3235 75 -57.3314
76 -57.1758 77 -55.3213 78 -54.1846 79 -54.2373 80 -55.7610
81 -54.1481 82 -54.1973 83 -56.4698 84 -55.0570 85 -55.0455
86 -56.0633 87 -55.1979 88 -54.6370 89 -57.8855 90 -55.6138
91 -55.6191 92 -57.7315 93 -55.4261 94 -55.4534 95 -55.4354
96 -55.4143 97 -57.3580 98 -57.3061 99 -55.4511 100 -54.5516
101 -54.4362 102 -55.8759 103 -54.3237 104 -54.5301 105 -55.4681
106 -53.7969 107 -53.8587 108 -53.6529 109 -53.9827 110 -54.0557
111 -70.2747 112 -70.6342 113 -70.9130 114 -70.8790 115 -70.7002
116 -70.5762 117 -70.6068 118 -70.7010 119 -71.2014 120 -70.8057
121 -77.2744 122 -75.8418 123 -75.8200 124 -75.9592 125 -76.0144
126 -76.8738 127 -76.1076 128 -76.1905 129 -76.1460 130 -76.1559
131 -77.3045 132 -76.0980 133 -75.9484 134 -75.5355 135 -75.7662
136 -77.1945 137 -75.8608 138 -76.0205 139 -76.0145 140 -75.8843
141 -77.1362 142 -76.7055 143 -76.4556 144 -76.0724 145 -75.9969
146 -37.9705 147 -38.1277 148 -37.6386 149 -37.6424 150 -37.7652
151 -37.7825 152 -37.4790 153 -37.5231 154 -37.7588 155 -37.6636
156 -38.4091 157 -38.2186 158 -37.2930 159 -37.4144 160 -36.9757
161 -37.2967 162 -37.3443 163 -37.4358 164 -37.5881 165 -37.4543
166 -38.3056 167 -38.1361 168 -37.2447 169 -37.7247 170 -37.4169
171 -37.4467 172 -37.6380 173 -37.7317 174 -38.0341 175 -37.8684
176 -38.1771 177 -38.2713 178 -37.2821 179 -37.6867 180 -37.3814
181 -37.2090 182 -37.8934 183 -38.1235 184 -38.1973 185 -37.7542
186 -38.3374 187 -38.3674 188 -37.7149 189 -37.7525 190 -37.6131
191 -37.8176 192 -36.8902 193 -37.0583 194 -37.3353 195 -37.5816
196 -39.8482 197 -36.8060
E-fermi : -0.3994 XC(G=0): -7.3464 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9975 2.00000
2 -22.6729 2.00000
3 -22.6708 2.00000
4 -22.6290 2.00000
5 -22.6122 2.00000
6 -22.5788 2.00000
7 -22.5557 2.00000
8 -22.5404 2.00000
9 -22.4735 2.00000
10 -22.4489 2.00000
11 -22.4099 2.00000
12 -22.4007 2.00000
13 -22.3521 2.00000
14 -22.2975 2.00000
15 -22.2273 2.00000
16 -22.1057 2.00000
17 -22.0878 2.00000
18 -21.9845 2.00000
19 -21.9354 2.00000
20 -21.9065 2.00000
21 -21.8825 2.00000
22 -21.8657 2.00000
23 -21.7999 2.00000
24 -21.7418 2.00000
25 -21.5001 2.00000
26 -20.2837 2.00000
27 -19.9558 2.00000
28 -19.8923 2.00000
29 -19.8793 2.00000
30 -19.7774 2.00000
31 -19.7435 2.00000
32 -19.7359 2.00000
33 -19.6958 2.00000
34 -19.6517 2.00000
35 -19.3880 2.00000
36 -18.1684 2.00000
37 -18.1064 2.00000
38 -17.9815 2.00000
39 -17.9334 2.00000
40 -17.7622 2.00000
41 -17.2877 2.00000
42 -17.1361 2.00000
43 -17.1203 2.00000
44 -16.9792 2.00000
45 -16.9108 2.00000
46 -16.8529 2.00000
47 -16.7677 2.00000
48 -16.6920 2.00000
49 -16.5960 2.00000
50 -16.4051 2.00000
51 -16.0259 2.00000
52 -15.9595 2.00000
53 -15.8629 2.00000
54 -15.7582 2.00000
55 -15.6304 2.00000
56 -15.3706 2.00000
57 -15.2770 2.00000
58 -15.2542 2.00000
59 -15.0689 2.00000
60 -15.0187 2.00000
61 -14.9982 2.00000
62 -14.7874 2.00000
63 -14.7555 2.00000
64 -14.7271 2.00000
65 -14.4267 2.00000
66 -14.3393 2.00000
67 -14.2908 2.00000
68 -14.2300 2.00000
69 -14.1994 2.00000
70 -14.1804 2.00000
71 -14.0935 2.00000
72 -14.0316 2.00000
73 -13.9945 2.00000
74 -13.9734 2.00000
75 -13.9308 2.00000
76 -13.8715 2.00000
77 -13.7161 2.00000
78 -13.6457 2.00000
79 -13.4949 2.00000
80 -13.3870 2.00000
81 -13.0469 2.00000
82 -12.9264 2.00000
83 -12.8894 2.00000
84 -12.7894 2.00000
85 -12.6652 2.00000
86 -12.5734 2.00000
87 -12.5484 2.00000
88 -12.5083 2.00000
89 -12.4513 2.00000
90 -12.2916 2.00000
91 -12.1767 2.00000
92 -12.0053 2.00000
93 -11.9707 2.00000
94 -11.7507 2.00000
95 -11.7004 2.00000
96 -11.6254 2.00000
97 -11.4683 2.00000
98 -11.4554 2.00000
99 -11.3247 2.00000
100 -11.2128 2.00000
101 -11.1702 2.00000
102 -11.0737 2.00000
103 -11.0454 2.00000
104 -10.9955 2.00000
105 -10.9839 2.00000
106 -10.9001 2.00000
107 -10.8352 2.00000
108 -10.6942 2.00000
109 -10.6576 2.00000
110 -10.5734 2.00000
111 -10.5509 2.00000
112 -10.5352 2.00000
113 -10.4245 2.00000
114 -10.3819 2.00000
115 -10.3441 2.00000
116 -10.2708 2.00000
117 -10.2675 2.00000
118 -10.2078 2.00000
119 -10.1859 2.00000
120 -10.1135 2.00000
121 -10.0559 2.00000
122 -10.0074 2.00000
123 -9.9205 2.00000
124 -9.8012 2.00000
125 -9.7136 2.00000
126 -9.5771 2.00000
127 -9.4756 2.00000
128 -9.4195 2.00000
129 -9.3306 2.00000
130 -9.2204 2.00000
131 -9.1759 2.00000
132 -9.1170 2.00000
133 -9.1038 2.00000
134 -9.0445 2.00000
135 -8.9550 2.00000
136 -8.8623 2.00000
137 -8.8188 2.00000
138 -8.8010 2.00000
139 -8.7901 2.00000
140 -8.7124 2.00000
141 -8.7033 2.00000
142 -8.4692 2.00000
143 -8.4025 2.00000
144 -8.3556 2.00000
145 -8.2862 2.00000
146 -8.1441 2.00000
147 -8.1095 2.00000
148 -8.0802 2.00000
149 -8.0137 2.00000
150 -7.9031 2.00000
151 -7.8680 2.00000
152 -7.8493 2.00000
153 -7.8018 2.00000
154 -7.7827 2.00000
155 -7.7135 2.00000
156 -7.6759 2.00000
157 -7.6298 2.00000
158 -7.5772 2.00000
159 -7.5319 2.00000
160 -7.4269 2.00000
161 -7.3945 2.00000
162 -7.3461 2.00000
163 -7.2991 2.00000
164 -7.2162 2.00000
165 -7.1960 2.00000
166 -7.1590 2.00000
167 -7.1448 2.00000
168 -7.1217 2.00000
169 -7.1177 2.00000
170 -7.1009 2.00000
171 -7.0550 2.00000
172 -7.0320 2.00000
173 -7.0214 2.00000
174 -7.0050 2.00000
175 -6.9653 2.00000
176 -6.9368 2.00000
177 -6.9151 2.00000
178 -6.8932 2.00000
179 -6.8571 2.00000
180 -6.8252 2.00000
181 -6.8169 2.00000
182 -6.7998 2.00000
183 -6.7505 2.00000
184 -6.7430 2.00000
185 -6.6912 2.00000
186 -6.6852 2.00000
187 -6.6634 2.00000
188 -6.6346 2.00000
189 -6.5890 2.00000
190 -6.5701 2.00000
191 -6.5227 2.00000
192 -6.4818 2.00000
193 -6.4618 2.00000
194 -6.4389 2.00000
195 -6.3990 2.00000
196 -6.3864 2.00000
197 -6.3794 2.00000
198 -6.3598 2.00000
199 -6.3390 2.00000
200 -6.2971 2.00000
201 -6.2732 2.00000
202 -6.2263 2.00000
203 -6.1944 2.00000
204 -6.1806 2.00000
205 -6.1458 2.00000
206 -6.1284 2.00000
207 -6.1094 2.00000
208 -6.1029 2.00000
209 -6.0540 2.00000
210 -6.0246 2.00000
211 -6.0050 2.00000
212 -5.9957 2.00000
213 -5.9553 2.00000
214 -5.9446 2.00000
215 -5.9210 2.00000
216 -5.9096 2.00000
217 -5.8926 2.00000
218 -5.8690 2.00000
219 -5.8546 2.00000
220 -5.8311 2.00000
221 -5.7985 2.00000
222 -5.7715 2.00000
223 -5.7539 2.00000
224 -5.7139 2.00000
225 -5.6884 2.00000
226 -5.6808 2.00000
227 -5.6395 2.00000
228 -5.6199 2.00000
229 -5.5802 2.00000
230 -5.5500 2.00000
231 -5.5338 2.00000
232 -5.5163 2.00000
233 -5.5144 2.00000
234 -5.4622 2.00000
235 -5.4497 2.00000
236 -5.4024 2.00000
237 -5.3793 2.00000
238 -5.3585 2.00000
239 -5.3262 2.00000
240 -5.3097 2.00000
241 -5.2873 2.00000
242 -5.2597 2.00000
243 -5.2407 2.00000
244 -5.2024 2.00000
245 -5.1898 2.00000
246 -5.1763 2.00000
247 -5.1219 2.00000
248 -5.1058 2.00000
249 -5.0930 2.00000
250 -5.0832 2.00000
251 -5.0574 2.00000
252 -5.0118 2.00000
253 -4.9784 2.00000
254 -4.9618 2.00000
255 -4.9433 2.00000
256 -4.9203 2.00000
257 -4.8543 2.00000
258 -4.8422 2.00000
259 -4.8172 2.00000
260 -4.7853 2.00000
261 -4.7712 2.00000
262 -4.7394 2.00000
263 -4.6975 2.00000
264 -4.6453 2.00000
265 -4.6319 2.00000
266 -4.5639 2.00000
267 -4.4908 2.00000
268 -4.3987 2.00000
269 -4.3408 2.00000
270 -4.3181 2.00000
271 -4.3012 2.00000
272 -4.1516 2.00000
273 -4.1413 2.00000
274 -4.1124 2.00000
275 -4.0783 2.00000
276 -3.9949 2.00000
277 -3.9918 2.00000
278 -3.8646 2.00000
279 -3.8130 2.00000
280 -3.7058 2.00000
281 -3.6046 2.00000
282 -3.5618 2.00000
283 -3.4582 2.00000
284 -3.4498 2.00000
285 -3.4168 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
9.129 -4.360 -0.452 -0.034 -0.310 -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 -3810.73755 176.59212 -2927.36023 -161.19816 2240.13456 1156.63387
Hartree 6029.44073 9721.00656 6546.79430 -294.96690 1142.38719 231.29760
E(xc) -2772.76793 -2774.33848 -2772.09031 1.03368 5.74638 4.95793
Local -10853.47030-18617.88982-12305.03279 483.73406 -3312.28050 -1306.55343
n-local -1259.77575 -1258.82038 -1258.15198 -8.26609 0.20907 -5.24738
augment 137.11341 139.38157 140.79690 -0.36948 2.30696 0.18056
Kinetic 11614.40712 11702.45219 11660.46494 -17.80046 -79.66733 -76.72267
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9758894 -15.8018642 -18.7647926 2.1666562 -1.1636728 4.5464721
in kB -13.0279583 -10.3057253 -12.2381002 1.4130588 -0.7589290 2.9651370
external PRESSURE = -11.8572612 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.131E+02 0.260E+02 0.252E+02 0.152E+02 -.276E+02 -.303E+02 -.210E+01 0.155E+01 0.511E+01 -.380E-03 0.193E-03 0.820E-03
-.392E+02 0.367E+02 0.214E+02 0.441E+02 -.397E+02 -.219E+02 -.491E+01 0.296E+01 0.565E+00 -.148E-02 0.628E-03 0.153E-02
0.549E+02 0.360E+01 0.311E+02 -.605E+02 -.550E+01 -.355E+02 0.555E+01 0.189E+01 0.433E+01 -.422E-04 -.138E-03 -.255E-03
0.108E+02 -.186E+02 0.164E+02 -.138E+02 0.204E+02 -.212E+02 0.298E+01 -.180E+01 0.482E+01 0.100E-02 -.620E-03 0.134E-02
-----------------------------------------------------------------------------------------------
0.111E+02 0.408E+01 0.596E+02 -.128E-11 0.810E-12 -.125E-11 -.110E+02 -.409E+01 -.595E+02 -.494E-01 -.277E-01 -.493E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62650 6.00126 11.89094 -0.002025 -0.010643 0.014033
0.31285 6.71143 12.49293 0.003417 -0.007849 0.002567
0.39690 7.98172 11.90441 0.004876 -0.009542 0.002171
12.78941 8.08596 10.87105 -0.008317 -0.007008 0.003046
1.31677 8.93139 12.33293 0.004652 -0.001904 0.009342
2.12597 8.52783 13.38862 0.008903 0.014096 0.009581
2.05128 7.25082 0.49278 0.007840 0.009536 0.000970
1.14949 6.29029 0.05061 0.003762 0.002121 0.006943
2.89460 7.23608 1.71554 -0.007889 0.000056 -0.000305
3.01507 9.36929 0.75489 -0.001986 -0.008125 -0.008377
3.65395 9.14644 3.12734 0.001659 -0.004723 -0.008471
4.59565 10.16464 3.26225 0.000668 0.002975 0.004896
4.68729 10.88089 4.45717 0.014062 0.007352 -0.003359
3.83245 10.55711 5.50844 -0.005520 0.003871 0.012616
2.89299 9.52627 5.37997 -0.023632 -0.016480 0.007544
2.80362 8.82159 4.19373 0.010260 0.003651 -0.013242
4.48641 12.35842 7.02712 -0.009167 0.007529 0.001983
5.87460 12.45860 7.06881 -0.008018 -0.009492 -0.004362
6.45278 0.04859 7.64788 -0.000142 0.011070 0.001093
5.63857 1.05619 8.16740 0.009500 -0.001827 0.010537
4.24643 0.96366 8.08161 0.017833 0.009068 0.001045
3.67561 13.38063 7.50731 0.001769 0.012262 0.004118
7.17709 2.08242 9.87886 -0.004995 -0.008221 -0.012882
7.30065 3.45737 10.43630 0.005411 0.004911 0.009349
6.35476 4.27161 9.80568 0.009635 -0.002758 0.002933
5.67348 3.46939 8.76815 -0.008652 0.002339 -0.000097
6.15991 5.60842 10.13690 0.001649 0.014715 0.002407
7.02988 6.09619 11.10414 -0.018990 -0.001681 -0.006592
7.99734 5.29077 11.70989 -0.010215 -0.004385 -0.004803
8.15629 3.94040 11.42072 0.002262 -0.018959 -0.000495
8.85317 6.15094 12.55524 0.015037 -0.006472 -0.005825
7.22946 7.49329 11.56987 0.011648 0.019702 -0.007688
9.28256 8.60840 12.52613 -0.007601 0.005275 -0.000427
10.26871 8.56267 0.04697 0.003558 -0.004404 -0.014970
11.25682 9.53742 0.08203 -0.008642 0.005240 0.014401
11.23901 10.58275 12.63273 0.009481 -0.009688 -0.005330
10.22133 10.67237 11.68341 0.004841 0.010623 0.009632
9.24454 9.68404 11.62451 0.011533 0.006851 -0.013508
12.58686 12.02787 0.41797 -0.004494 -0.001806 -0.011359
0.45467 12.15245 0.79884 -0.005142 -0.004090 -0.004108
0.76870 12.54981 2.10395 0.001921 0.010329 0.003508
13.20593 12.85631 2.99018 0.007366 -0.005394 0.004098
11.87367 12.83794 2.55513 0.005185 0.005083 0.001076
11.55867 12.41058 1.28162 0.005846 -0.000352 -0.002525
12.54911 12.37900 5.28472 -0.009224 0.010110 -0.004938
12.60131 13.09821 6.56288 0.002313 -0.008330 -0.004049
0.18661 0.47762 6.49642 0.001322 -0.005688 -0.007068
0.67243 0.52364 5.07286 0.005324 0.005211 0.004928
0.60579 1.17008 7.62920 -0.011128 -0.005966 -0.000604
13.30452 0.97071 8.77736 0.002190 0.004072 -0.000414
12.13974 0.20867 8.75402 -0.000727 0.006041 0.006893
11.77574 12.96137 7.66698 -0.007542 -0.008835 -0.006816
11.44528 0.31593 10.04932 0.001211 -0.003188 -0.005389
0.03714 1.49707 10.19081 -0.000332 -0.002805 0.006555
11.90683 1.48600 12.20546 0.007995 0.003628 -0.008561
10.55618 1.50158 12.60135 0.009262 -0.003818 0.000149
10.19026 1.94958 0.39908 0.000752 0.001035 -0.002091
11.16145 2.41437 1.28742 -0.006954 0.001401 0.011175
12.50777 2.37342 0.91632 -0.011680 0.004400 0.007972
12.88134 1.90152 13.13176 -0.003055 -0.001072 0.008529
9.76510 3.41430 3.04791 0.014100 -0.002202 -0.003368
8.81541 4.06260 2.25093 -0.006955 -0.003325 0.001611
7.75222 4.74553 2.84897 -0.004389 0.008952 0.007650
7.62742 4.78590 4.23638 -0.001562 -0.009195 -0.004803
8.57320 4.12090 5.02987 -0.005625 0.008833 0.003631
9.63071 3.43589 4.44464 -0.007065 -0.003779 -0.004583
5.39256 5.41224 5.40571 -0.008757 -0.001964 0.002080
5.11518 6.55412 6.35276 -0.003675 -0.004855 -0.010696
6.22533 7.40728 6.34304 -0.009343 -0.001518 0.002427
7.17432 6.91378 5.32239 0.001188 0.003559 0.002081
6.36836 8.49215 7.20414 -0.004788 0.015749 0.019568
5.29633 8.70418 8.05962 0.006503 0.005590 -0.005270
4.14324 7.91810 8.02251 -0.003123 0.002853 0.008458
4.02027 6.81041 7.18006 0.004766 -0.012807 -0.011755
3.14027 8.54545 8.93138 0.006862 0.000112 -0.006633
5.09531 9.81013 9.02569 0.009678 0.000656 0.004434
3.03475 10.84130 9.99785 0.007546 -0.009419 0.003599
1.67054 10.99848 9.72987 -0.000982 0.003367 0.000543
1.00607 12.17097 10.08077 -0.016463 -0.003356 -0.000731
1.71332 13.24944 10.61985 0.000860 -0.009962 -0.000704
3.04386 13.04934 11.00373 -0.007813 0.002272 -0.000068
3.69708 11.85002 10.71922 0.005034 0.007724 0.008087
1.51215 3.62820 10.01519 0.004678 0.000498 0.017944
0.10424 3.07237 10.19054 0.009690 -0.005913 -0.000568
12.57293 3.61004 9.21393 0.006052 -0.003753 0.004951
12.96394 4.32333 8.13196 -0.001327 -0.002736 -0.007617
0.90062 4.53704 7.83764 -0.013767 0.001294 -0.006765
1.86472 4.17759 8.71499 -0.001227 -0.012128 -0.004214
11.08065 5.89892 7.93715 0.002063 0.001163 0.002319
10.87245 7.02792 7.02497 -0.006578 0.010275 -0.005843
11.51165 6.74373 5.80926 -0.004810 -0.002623 -0.002930
12.29166 5.49344 5.98863 0.004147 -0.009559 -0.001594
11.38540 7.57254 4.69686 0.003129 -0.001986 -0.004068
10.62991 8.72019 4.91608 0.004609 -0.010118 -0.004236
10.10981 9.05009 6.16951 0.006682 -0.011952 0.002154
10.19090 8.21149 7.26943 -0.005436 0.000439 0.001515
9.33254 10.29856 6.04768 0.003250 -0.007590 0.000608
10.09750 9.70663 3.93959 -0.003719 0.006265 0.000348
8.61959 11.73855 4.16739 0.001059 0.017010 -0.002814
7.82741 11.63462 3.02019 0.000790 -0.000872 0.005290
7.04808 12.71449 2.60383 0.000903 -0.001466 -0.008958
7.06458 0.36555 3.34684 -0.008994 0.006339 -0.001261
7.90023 0.48232 4.46383 0.006209 -0.011104 -0.011962
8.67795 12.95026 4.86848 0.012776 -0.002409 0.026544
5.61168 1.72940 1.95340 0.017941 -0.002269 0.010701
4.43339 2.47073 2.07809 -0.006914 0.002761 0.012672
3.77045 2.87965 0.92389 0.010478 -0.003213 0.003235
4.26452 2.54450 13.13043 -0.009851 0.003456 -0.002552
5.44054 1.80156 13.03003 -0.001156 0.002267 0.003200
6.13389 1.40014 0.70063 0.000105 -0.006776 -0.002002
12.08408 6.88547 10.96970 0.003470 0.026937 -0.018829
3.39319 8.55676 1.85920 -0.006162 0.001630 0.007597
6.19525 2.16672 8.85656 0.010406 0.014191 0.007625
8.42386 7.48738 12.33419 -0.002738 -0.000466 0.000050
13.38298 13.07250 4.38852 0.010978 0.005138 0.000581
12.26647 1.06829 10.88934 0.005308 0.000309 -0.006482
6.70565 5.66363 4.89954 -0.008610 -0.005680 -0.004860
3.73866 9.71667 9.46341 0.007257 -0.010935 -0.007612
12.04187 5.06058 7.33640 0.005171 0.004979 -0.004970
9.30626 10.61472 4.68605 0.002883 -0.007065 -0.018404
3.80581 11.18365 6.72922 0.000865 -0.007590 -0.003452
12.21111 4.87584 12.13649 0.000183 -0.012182 0.006447
12.54050 8.98808 10.08392 -0.003903 -0.005414 -0.002446
3.08919 6.31564 2.49480 0.005361 0.003745 0.000476
3.32093 10.54141 0.60299 0.002275 -0.003294 0.001468
12.26500 11.52978 12.63256 0.013562 0.012351 -0.008123
7.74668 1.06559 10.23561 0.002592 -0.000859 0.010725
4.82928 3.84422 7.96559 -0.000178 0.007077 -0.004568
9.77026 5.79377 13.27738 0.003969 0.004518 0.008528
6.52842 8.46606 11.33512 -0.014581 0.009819 -0.002289
10.91127 2.79698 2.59805 0.009572 -0.006139 -0.010795
11.93919 11.34562 5.04522 -0.002713 -0.009174 0.000570
1.50686 1.25423 4.57065 -0.002248 -0.002670 -0.000476
10.34036 13.38224 10.30369 -0.015853 -0.001899 0.005497
2.29729 3.67746 10.96898 -0.010368 -0.004263 -0.017668
1.21627 1.00051 10.83023 -0.001539 0.028457 0.009307
4.69241 4.46517 5.11448 -0.003669 -0.004528 -0.004152
8.17652 7.46830 4.89256 0.007966 0.004614 -0.006658
2.00315 8.14320 9.14801 -0.012712 -0.004924 0.003235
5.90556 10.65506 9.35838 -0.002271 -0.000051 -0.000287
6.25538 1.44957 3.14699 -0.005699 0.017467 0.000760
10.53306 5.69233 9.01897 -0.003494 -0.001177 0.005384
13.03124 4.92561 5.20438 -0.002281 0.001543 -0.002657
8.77808 10.91521 6.95394 -0.013294 0.014231 0.019548
10.24067 9.72977 2.73190 0.000553 -0.003650 0.009326
1.35806 9.93470 11.91461 0.001676 0.004226 -0.004205
1.05580 5.30871 0.51601 -0.003773 -0.002111 -0.001978
5.23425 10.42525 2.42065 -0.005380 -0.001825 0.004215
5.40435 11.69453 4.55048 -0.000116 -0.000295 -0.002163
2.21291 9.31660 6.20662 0.012822 0.013015 -0.004270
2.05644 8.03625 4.08045 -0.001110 0.008343 0.008884
6.51856 11.65162 6.72729 0.009202 -0.004162 0.000456
7.53590 0.10573 7.74449 -0.002722 -0.001700 0.004148
3.62226 1.74714 8.50498 -0.007334 -0.005964 0.000001
2.59828 13.23853 7.49360 -0.009664 -0.004192 -0.002977
5.40898 6.22731 9.64787 0.008189 0.006105 0.001736
8.92507 3.33119 11.89638 -0.003416 0.003306 0.000455
10.28036 7.76006 0.77618 0.000122 0.000299 0.009201
12.01848 9.50246 0.85958 -0.001296 0.002388 -0.004656
10.18677 11.51478 10.99516 0.004662 -0.004651 -0.003524
8.45637 9.76215 10.87685 -0.002215 -0.002600 -0.002174
1.25358 11.88694 0.10666 0.001635 0.000832 -0.001403
1.80920 12.57895 2.42839 0.006390 -0.002109 0.000377
11.07532 13.13502 3.23433 -0.007857 0.000878 0.004190
10.52048 12.34561 0.95941 -0.000766 0.001934 -0.004744
1.47152 1.82926 7.59711 0.013116 0.006817 0.004185
10.91309 12.29333 7.69932 -0.000993 0.000926 0.000362
9.78938 1.13071 11.92363 -0.003816 -0.001116 -0.000642
9.14158 1.91407 0.69287 -0.003381 0.000859 -0.000990
13.26627 2.68933 1.63414 0.002779 0.001792 0.003633
0.46905 1.85805 12.87947 0.004658 -0.001359 -0.000787
8.94070 4.10029 1.17232 0.000889 0.001164 -0.007371
7.03408 5.28340 2.22833 -0.002873 -0.000678 -0.004574
8.48786 4.16614 6.11808 -0.002551 -0.000096 -0.002489
10.38165 2.92950 5.05288 0.002955 0.000511 0.000782
7.24181 9.14395 7.21191 -0.001552 -0.002587 -0.000057
3.12491 6.19265 7.16493 0.000197 -0.001940 -0.003962
1.09244 10.19748 9.27695 -0.009954 -0.011021 -0.008548
13.40692 12.19858 9.92179 0.009547 -0.003745 0.001468
3.57628 0.31267 11.51700 -0.001753 -0.004260 -0.001643
4.73736 11.72866 11.00868 -0.003251 -0.000212 -0.001182
13.26077 3.37967 11.20393 0.001881 -0.005409 -0.003480
11.51740 3.45123 9.42975 -0.006233 0.000395 0.001710
1.16601 5.01852 6.89609 0.000977 -0.005824 -0.001405
2.91692 4.38258 8.52236 0.013226 -0.001787 -0.004496
11.81570 7.32490 3.72571 -0.005305 -0.004534 0.005905
9.74264 8.45575 8.23304 0.002138 -0.003906 -0.002531
7.79665 10.69550 2.46897 -0.004337 -0.008216 -0.009208
6.39497 12.60531 1.73927 0.003130 -0.000108 0.003556
7.89781 1.42021 5.01500 -0.003652 0.008966 0.004380
9.30634 13.03760 5.75324 -0.012274 0.003176 -0.014338
4.06872 2.73140 3.07281 0.009249 0.000288 0.002116
2.86013 3.47358 1.01694 -0.011722 0.005127 0.007396
5.83733 1.51712 12.05545 -0.001952 -0.009460 -0.006907
7.06456 0.84234 0.60597 0.002449 -0.001029 0.002198
11.30415 6.62569 10.35723 -0.006193 -0.006896 -0.001201
3.72975 2.86632 12.23871 -0.000156 -0.004237 0.007068
-----------------------------------------------------------------------------------
total drift: -0.028689 -0.031828 0.061548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6499145595 eV
energy without entropy= -1428.6979592720 energy(sigma->0) = -1428.66592946
d Force = 0.4311325E-03[ 0.196E-03, 0.666E-03] d Energy = 0.4688832E-03-0.378E-04
d Force =-0.3652605E+00[-0.365E+00,-0.366E+00] d Ewald =-0.3652611E+00 0.611E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000469 1 .order -0.000431 -0.000666 -0.000196
(g-gl).g = 0.258E-02 g.g = 0.244E-02 gl.gl = 0.290E-02
g(Force) = 0.244E-02 g(Stress)= 0.000E+00 ortho =-0.126E-03
gamma = 0.88935
trial = 0.28608
opt step = 0.40531 (harmonic = 0.40531) maximal distance =0.00181608
next E = -1428.649918 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1454778E-04 (-0.3622402E-02)
number of electron 692.0000089 magnetization
augmentation part 29.5114682 magnetization
free energy = -0.142864992903E+04 energy without entropy= -0.142869800954E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.6196147E-04 (-0.7758411E-04)
number of electron 692.0000089 magnetization
augmentation part 29.5113043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9664
0.9664
free energy = -0.142864999099E+04 energy without entropy= -0.142869801956E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.3858368E-05 (-0.1880004E-05)
number of electron 692.0000089 magnetization
augmentation part 29.5113043 magnetization
free energy = -0.142864998713E+04 energy without entropy= -0.142869803207E+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 -55.2491 3 -55.2649 4 -57.1721 5 -55.1121
6 -55.3171 7 -55.3335 8 -55.2187 9 -57.2585 10 -57.2779
11 -55.3699 12 -54.4554 13 -54.3334 14 -55.8847 15 -54.3882
16 -54.5044 17 -55.6889 18 -54.2670 19 -54.3694 20 -55.4120
21 -54.4209 22 -54.2606 23 -57.4337 24 -55.5408 25 -55.5337
26 -57.4689 27 -55.4376 28 -55.5439 29 -55.5117 30 -55.3597
31 -57.4086 32 -57.4518 33 -55.3250 34 -54.1343 35 -54.0816
36 -55.4461 37 -53.8967 38 -54.1551 39 -55.5874 40 -54.1549
41 -54.3226 42 -55.2698 43 -54.2833 44 -54.1431 45 -57.3206
46 -55.3486 47 -55.4280 48 -57.3123 49 -55.2969 50 -55.4990
51 -55.2709 52 -55.2175 53 -56.9547 54 -57.5123 55 -55.3824
56 -54.2136 57 -54.3028 58 -55.7117 59 -54.1866 60 -54.2830
61 -55.9893 62 -54.3986 63 -54.5706 64 -55.4130 65 -54.6727
66 -54.5150 67 -57.2308 68 -55.4038 69 -55.3975 70 -57.2862
71 -55.2395 72 -55.3417 73 -55.3930 74 -55.3240 75 -57.3319
76 -57.1750 77 -55.3218 78 -54.1854 79 -54.2381 80 -55.7614
81 -54.1481 82 -54.1973 83 -56.4681 84 -55.0572 85 -55.0451
86 -56.0635 87 -55.1986 88 -54.6379 89 -57.8855 90 -55.6138
91 -55.6190 92 -57.7321 93 -55.4261 94 -55.4534 95 -55.4356
96 -55.4144 97 -57.3581 98 -57.3056 99 -55.4512 100 -54.5514
101 -54.4362 102 -55.8768 103 -54.3242 104 -54.5303 105 -55.4690
106 -53.7978 107 -53.8588 108 -53.6535 109 -53.9825 110 -54.0563
111 -70.2740 112 -70.6353 113 -70.9134 114 -70.8787 115 -70.6999
116 -70.5755 117 -70.6058 118 -70.7030 119 -71.2009 120 -70.8056
121 -77.2733 122 -75.8429 123 -75.8192 124 -75.9599 125 -76.0144
126 -76.8742 127 -76.1071 128 -76.1886 129 -76.1461 130 -76.1567
131 -77.3028 132 -76.0982 133 -75.9477 134 -75.5368 135 -75.7639
136 -77.1930 137 -75.8611 138 -76.0189 139 -76.0158 140 -75.8824
141 -77.1375 142 -76.7050 143 -76.4571 144 -76.0719 145 -75.9962
146 -37.9701 147 -38.1286 148 -37.6398 149 -37.6422 150 -37.7639
151 -37.7826 152 -37.4795 153 -37.5239 154 -37.7592 155 -37.6640
156 -38.4086 157 -38.2183 158 -37.2922 159 -37.4145 160 -36.9764
161 -37.2971 162 -37.3443 163 -37.4361 164 -37.5878 165 -37.4530
166 -38.3061 167 -38.1373 168 -37.2453 169 -37.7246 170 -37.4159
171 -37.4469 172 -37.6389 173 -37.7317 174 -38.0338 175 -37.8686
176 -38.1782 177 -38.2715 178 -37.2821 179 -37.6882 180 -37.3816
181 -37.2085 182 -37.8940 183 -38.1234 184 -38.1963 185 -37.7543
186 -38.3362 187 -38.3678 188 -37.7146 189 -37.7533 190 -37.6149
191 -37.8181 192 -36.8890 193 -37.0591 194 -37.3356 195 -37.5794
196 -39.8472 197 -36.8047
E-fermi : -0.3995 XC(G=0): -7.3464 alpha+bet : -6.1879
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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 -3811.21702 176.27711 -2926.41373 -161.24263 2239.85405 1156.80237
Hartree 6029.16767 9720.84794 6547.29770 -294.95048 1142.26442 231.49318
E(xc) -2772.77147 -2774.34259 -2772.09056 1.03356 5.74554 4.95835
Local -10852.73276-18617.44146-12306.44913 483.72720 -3311.90654 -1306.92647
n-local -1259.77976 -1258.82564 -1258.15380 -8.27313 0.20768 -5.24165
augment 137.11175 139.38038 140.79474 -0.36795 2.30792 0.18012
Kinetic 11614.44820 11702.52127 11660.41418 -17.77419 -79.64137 -76.72975
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9589945 -15.7686050 -18.7862094 2.1523649 -1.1683056 4.5361469
in kB -13.0169397 -10.2840341 -12.2520679 1.4037382 -0.7619504 2.9584031
external PRESSURE = -11.8510139 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 13.538092910 0.000000000 0.000000000 0.073865648 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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0.650E+02 0.122E+02 -.882E+01 -.706E+02 -.124E+02 0.104E+02 0.557E+01 0.218E+00 -.155E+01 0.466E-03 -.148E-03 0.155E-03
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-----------------------------------------------------------------------------------------------
0.110E+02 0.403E+01 0.594E+02 -.654E-12 0.544E-12 -.671E-12 -.110E+02 -.406E+01 -.594E+02 0.241E-03 0.519E-02 0.196E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62657 6.00103 11.89115 0.000318 -0.009081 0.014969
0.31293 6.71126 12.49317 0.001469 -0.009515 0.002677
0.39693 7.98144 11.90451 0.009256 -0.003735 0.002740
12.78954 8.08573 10.87109 -0.008005 -0.012471 0.006080
1.31679 8.93124 12.33294 0.005180 -0.004040 0.010457
2.12602 8.52776 13.38872 0.008997 0.018834 0.007547
2.05128 7.25093 0.49295 0.008890 0.002672 0.006103
1.14952 6.29025 0.05094 0.003276 0.005430 0.005820
2.89465 7.23623 1.71578 -0.009543 -0.001074 -0.001588
3.01523 9.36927 0.75500 -0.005006 -0.007606 -0.012327
3.65391 9.14672 3.12744 0.001121 -0.004547 -0.009831
4.59569 10.16485 3.26235 -0.001643 0.002063 0.006945
4.68727 10.88103 4.45730 0.020338 0.012472 -0.006250
3.83252 10.55730 5.50847 -0.009163 0.005342 0.021136
2.89293 9.52658 5.38004 -0.029280 -0.018183 0.011202
2.80350 8.82193 4.19375 0.009500 0.004845 -0.011720
4.48657 12.35855 7.02726 -0.009622 0.006588 0.002776
5.87476 12.45868 7.06903 -0.010188 -0.011159 -0.005563
6.45295 0.04857 7.64797 -0.000482 0.015850 0.003671
5.63871 1.05630 8.16738 0.009789 -0.001712 0.011782
4.24652 0.96374 8.08164 0.021975 0.009423 0.001135
3.67574 13.38066 7.50744 0.003691 0.015627 0.004489
7.17702 2.08256 9.87907 -0.001654 -0.014421 -0.009695
7.30073 3.45742 10.43651 0.002045 0.006391 0.006726
6.35498 4.27171 9.80565 0.010654 -0.001440 0.003768
5.67380 3.46952 8.76816 -0.012266 0.004134 -0.005506
6.16007 5.60854 10.13674 0.003315 0.017662 0.002333
7.02991 6.09644 11.10411 -0.016606 -0.002792 -0.007267
7.99725 5.29096 11.70997 -0.007550 -0.006091 -0.002765
8.15620 3.94046 11.42098 0.002695 -0.016250 0.002337
8.85328 6.15117 12.55532 0.009264 -0.007478 -0.010459
7.22970 7.49360 11.56977 0.012908 0.011853 -0.008418
9.28281 8.60863 12.52599 -0.009706 0.004427 -0.002624
10.26876 8.56303 0.04694 0.004108 -0.006396 -0.012239
11.25687 9.53770 0.08204 -0.009392 0.005880 0.014029
11.23916 10.58285 12.63256 0.015645 -0.007004 -0.003335
10.22175 10.67236 11.68306 0.004122 0.011792 0.005054
9.24494 9.68413 11.62415 0.011677 0.003255 -0.013533
12.58706 12.02793 0.41784 -0.004398 -0.000200 -0.010425
0.45486 12.15252 0.79884 -0.004747 -0.005279 -0.007058
0.76878 12.54976 2.10395 0.004142 0.010556 0.003330
13.20601 12.85624 2.99011 0.005560 -0.004811 0.006417
11.87376 12.83794 2.55503 0.004621 0.005190 -0.000384
11.55885 12.41073 1.28147 0.003645 -0.001233 -0.004336
12.54910 12.37897 5.28470 -0.010739 0.008857 -0.006878
12.60122 13.09813 6.56288 0.001354 -0.008692 -0.006074
0.18649 0.47747 6.49637 0.006028 -0.002366 -0.004546
0.67240 0.52354 5.07283 0.007843 0.006425 0.002282
0.60584 1.16988 7.62918 -0.014831 -0.007042 -0.000562
13.30438 0.97070 8.77732 0.005964 0.003559 -0.002440
12.13963 0.20876 8.75387 -0.004963 0.006103 0.011430
11.77556 12.96143 7.66692 -0.005661 -0.007947 -0.008576
11.44507 0.31608 10.04924 0.005996 0.000027 -0.007547
0.03704 1.49691 10.19075 -0.000392 0.000570 0.009157
11.90664 1.48605 12.20547 0.010793 0.002998 -0.013803
10.55602 1.50166 12.60122 0.007131 -0.003067 0.002433
10.19011 1.94961 0.39892 -0.000485 0.002507 0.000627
11.16131 2.41437 1.28737 -0.009495 0.001688 0.010393
12.50760 2.37336 0.91618 -0.010882 0.006109 0.011852
12.88120 1.90149 13.13167 -0.004367 -0.000457 0.010589
9.76492 3.41438 3.04782 0.012100 -0.001655 -0.005162
8.81522 4.06264 2.25080 -0.007494 -0.003848 0.003633
7.75208 4.74556 2.84883 -0.006423 0.009916 0.008837
7.62735 4.78581 4.23628 -0.003832 -0.006543 -0.005183
8.57316 4.12086 5.02978 -0.009487 0.011009 0.002691
9.63059 3.43593 4.44447 -0.008870 -0.002651 -0.002941
5.39239 5.41226 5.40558 -0.008345 -0.005203 -0.001536
5.11499 6.55412 6.35257 -0.005962 -0.004246 -0.009698
6.22514 7.40726 6.34292 -0.009403 -0.000992 0.002106
7.17410 6.91378 5.32244 0.006036 0.000618 -0.003618
6.36832 8.49208 7.20400 -0.011151 0.014725 0.022375
5.29624 8.70403 8.05951 0.004120 0.008905 -0.002026
4.14308 7.91805 8.02246 -0.002131 0.001351 0.006084
4.02010 6.81038 7.17990 0.003098 -0.011814 -0.011826
3.14012 8.54540 8.93135 0.003842 -0.003839 -0.007240
5.09501 9.81003 9.02572 0.019490 0.003726 0.001748
3.03452 10.84114 9.99777 0.009444 -0.004441 0.007345
1.67035 10.99842 9.72987 -0.004326 -0.000174 -0.001405
1.00580 12.17088 10.08075 -0.011734 -0.004240 0.000159
1.71319 13.24928 10.61983 -0.005603 -0.008173 -0.001030
3.04361 13.04923 11.00373 -0.003761 -0.001062 -0.000001
3.69687 11.84995 10.71918 0.003447 0.004957 0.007038
1.51218 3.62793 10.01468 0.023795 -0.000624 0.046304
0.10427 3.07228 10.19050 0.015647 -0.006358 -0.003009
12.57304 3.61000 9.21406 0.003691 -0.002355 0.002294
12.96395 4.32313 8.13194 -0.000988 -0.000367 -0.010165
0.90071 4.53670 7.83747 -0.019995 0.003501 -0.014520
1.86480 4.17721 8.71469 0.003447 -0.013181 -0.006908
11.08066 5.89885 7.93717 0.002338 0.000828 0.002356
10.87241 7.02779 7.02501 -0.006141 0.009782 -0.007246
11.51159 6.74350 5.80926 -0.007465 0.001482 -0.002738
12.29158 5.49332 5.98849 0.001019 -0.010783 0.003892
11.38531 7.57238 4.69694 0.003852 -0.002308 -0.009764
10.62985 8.72008 4.91606 0.004446 -0.012169 0.002123
10.10982 9.04992 6.16962 0.006266 -0.011018 -0.001589
10.19089 8.21134 7.26954 -0.005718 0.000221 0.000819
9.33256 10.29846 6.04778 0.004212 -0.009892 0.000090
10.09748 9.70651 3.93971 -0.004647 0.008568 -0.004925
8.61962 11.73855 4.16749 0.000223 0.019065 0.000286
7.82739 11.63469 3.02031 0.001951 -0.002233 0.005573
7.04817 12.71454 2.60381 0.004581 0.004043 -0.001776
7.06489 0.36566 3.34696 -0.012016 0.000425 -0.008462
7.90036 0.48240 4.46392 0.009336 -0.016262 -0.012523
8.67799 12.95029 4.86863 0.012771 -0.005710 0.023878
5.61187 1.72949 1.95338 0.018572 -0.002264 0.016680
4.43372 2.47090 2.07821 -0.007346 0.003165 0.021684
3.77050 2.87971 0.92421 0.012433 -0.004515 0.002406
4.26427 2.54433 13.13079 -0.010452 0.004237 -0.008695
5.44023 1.80141 13.03009 -0.003704 0.001885 0.008503
6.13375 1.40017 0.70068 0.009326 -0.012458 -0.005900
12.08426 6.88518 10.96984 0.001762 0.024855 -0.020123
3.39322 8.55691 1.85932 -0.004887 0.001902 0.010718
6.19540 2.16683 8.85657 0.011960 0.013725 0.008371
8.42406 7.48761 12.33409 -0.001315 0.001333 0.000158
13.38296 13.07244 4.38844 0.011331 0.005354 0.003541
12.26628 1.06846 10.88930 0.003945 -0.001907 -0.009022
6.70552 5.66363 4.89936 -0.011565 -0.005748 -0.002680
3.73845 9.71656 9.46341 0.005259 -0.011889 -0.007778
12.04179 5.06057 7.33641 0.010809 -0.000095 -0.004830
9.30622 10.61468 4.68626 0.004864 -0.009049 -0.024112
3.80593 11.18387 6.72943 0.000983 -0.011307 -0.007903
12.21127 4.87563 12.13683 0.000636 -0.012737 0.008019
12.54058 8.98773 10.08391 -0.003749 -0.003775 -0.005454
3.08927 6.31583 2.49509 0.005417 0.005541 0.001481
3.32105 10.54138 0.60291 0.003733 -0.003237 0.001641
12.26527 11.52990 12.63246 0.012154 0.010370 -0.008556
7.74645 1.06566 10.23614 -0.001299 0.002103 0.011723
4.82967 3.84443 7.96547 0.003426 0.007565 -0.004016
9.77028 5.79398 13.27745 0.006840 0.004554 0.011099
6.52866 8.46622 11.33495 -0.015803 0.016389 -0.003898
10.91100 2.79708 2.59803 0.013552 -0.008333 -0.014508
11.93913 11.34562 5.04515 -0.002697 -0.008914 0.000705
1.50690 1.25412 4.57059 -0.004234 -0.005008 0.001511
10.34020 13.38248 10.30358 -0.020679 -0.002401 0.005508
2.29778 3.67713 10.96872 -0.026997 -0.007092 -0.040265
1.21606 1.00031 10.83028 -0.002044 0.027144 0.009141
4.69225 4.46515 5.11427 -0.003444 -0.001867 -0.004392
8.17642 7.46816 4.89262 0.007540 0.005097 -0.005328
2.00301 8.14297 9.14794 -0.010172 -0.004274 0.002428
5.90536 10.65507 9.35826 -0.007891 -0.003094 -0.001544
6.25587 1.44965 3.14701 -0.009718 0.024278 -0.002113
10.53314 5.69225 9.01901 -0.004082 -0.001462 0.007010
13.03106 4.92539 5.20430 -0.001764 -0.000698 -0.004883
8.77813 10.91507 6.95403 -0.014477 0.015618 0.022765
10.24069 9.72960 2.73195 -0.000678 -0.003593 0.014794
1.35813 9.93451 11.91451 0.001500 0.003627 -0.004022
1.05578 5.30877 0.51644 -0.003605 -0.003333 -0.001020
5.23433 10.42543 2.42088 -0.004041 -0.001341 0.002267
5.40452 11.69466 4.55067 -0.002760 -0.003010 -0.002360
2.21261 9.31690 6.20679 0.017625 0.014933 -0.009442
2.05623 8.03665 4.08050 -0.001065 0.008609 0.008641
6.51866 11.65176 6.72746 0.010323 -0.005901 0.000300
7.53602 0.10568 7.74461 -0.001444 -0.001467 0.004521
3.62241 1.74725 8.50494 -0.008183 -0.004934 0.000616
2.59845 13.23880 7.49366 -0.011726 -0.005672 -0.003018
5.40930 6.22760 9.64762 0.008590 0.004578 0.001448
8.92491 3.33124 11.89679 -0.003968 0.003920 0.000463
10.28032 7.76049 0.77629 -0.000088 0.000909 0.008717
12.01842 9.50278 0.85966 -0.000793 0.002733 -0.004122
10.18727 11.51460 10.99461 0.005328 -0.004647 -0.003326
8.45690 9.76207 10.87637 -0.002250 -0.002272 -0.002809
1.25381 11.88692 0.10672 0.001724 0.001158 -0.001111
1.80924 12.57886 2.42847 0.006789 -0.002134 0.000523
11.07533 13.13499 3.23410 -0.007865 0.001224 0.005173
10.52063 12.34578 0.95910 0.001064 0.002452 -0.003771
1.47153 1.82906 7.59712 0.014417 0.007051 0.004034
10.91294 12.29347 7.69920 -0.002819 -0.000218 0.000852
9.78919 1.13088 11.92354 -0.004216 -0.001421 -0.001580
9.14140 1.91416 0.69273 -0.002625 0.000851 -0.001451
13.26611 2.68928 1.63405 0.002475 0.001510 0.003046
0.46888 1.85800 12.87942 0.005974 -0.001492 -0.001392
8.94048 4.10036 1.17228 0.001520 0.000965 -0.010219
7.03389 5.28347 2.22822 -0.002075 -0.001320 -0.003725
8.48771 4.16623 6.11798 -0.001885 -0.000671 -0.002140
10.38143 2.92968 5.05274 0.006035 -0.001649 0.002097
7.24164 9.14384 7.21187 0.002028 -0.000524 -0.000459
3.12471 6.19261 7.16474 0.000892 -0.001435 -0.003942
1.09220 10.19739 9.27692 -0.008908 -0.009596 -0.007550
13.40672 12.19841 9.92180 0.007562 -0.003276 0.001332
3.57617 0.31243 11.51696 -0.002042 -0.002606 -0.000866
4.73719 11.72861 11.00860 -0.003987 -0.000207 -0.001218
13.26108 3.37961 11.20388 0.001392 -0.004973 -0.001125
11.51754 3.45136 9.42999 -0.007595 0.000173 0.002034
1.16597 5.01825 6.89575 0.000434 -0.008211 0.002731
2.91697 4.38221 8.52186 0.012849 -0.002776 -0.003558
11.81560 7.32469 3.72567 -0.006531 -0.003866 0.008895
9.74267 8.45556 8.23315 0.002031 -0.003766 -0.002008
7.79656 10.69564 2.46902 -0.003927 -0.009216 -0.008904
6.39514 12.60540 1.73930 0.001758 -0.000006 0.001616
7.89809 1.42014 5.01504 -0.004128 0.013536 0.006666
9.30638 13.03757 5.75335 -0.011813 0.003334 -0.013298
4.06923 2.73171 3.07312 0.011170 -0.000767 -0.002278
2.86029 3.47361 1.01738 -0.014002 0.006781 0.007766
5.83683 1.51681 12.05559 -0.001345 -0.010071 -0.009550
7.06456 0.84220 0.60587 -0.003967 0.002801 0.003049
11.30435 6.62535 10.35731 -0.005600 -0.006855 -0.000515
3.72938 2.86605 12.23904 0.000326 -0.004933 0.009232
-----------------------------------------------------------------------------------
total drift: -0.037001 -0.029250 0.044668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6499871317 eV
energy without entropy= -1428.6980320654 energy(sigma->0) = -1428.66600211
d Force = 0.6146799E-04[ 0.413E-04, 0.817E-04] d Energy = 0.7257221E-04-0.111E-04
d Force =-0.1520232E+00[-0.152E+00,-0.152E+00] d Ewald =-0.1520233E+00 0.176E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3189855E-03 (-0.1233055E-01)
number of electron 692.0000088 magnetization
augmentation part 29.5109181 magnetization
free energy = -0.142865030998E+04 energy without entropy= -0.142869829081E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1978869E-03 (-0.2612509E-03)
number of electron 692.0000088 magnetization
augmentation part 29.5111085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9919
0.9919
free energy = -0.142865050786E+04 energy without entropy= -0.142869851514E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1502143E-04 (-0.8132027E-05)
number of electron 692.0000088 magnetization
augmentation part 29.5109548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
0.9979 1.9680
free energy = -0.142865049284E+04 energy without entropy= -0.142869846256E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.5077090E-06 (-0.3504789E-05)
number of electron 692.0000088 magnetization
augmentation part 29.5109548 magnetization
free energy = -0.142865049233E+04 energy without entropy= -0.142869841875E+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 -55.2493 3 -55.2655 4 -57.1715 5 -55.1130
6 -55.3178 7 -55.3341 8 -55.2190 9 -57.2583 10 -57.2775
11 -55.3698 12 -54.4551 13 -54.3331 14 -55.8856 15 -54.3880
16 -54.5045 17 -55.6894 18 -54.2676 19 -54.3698 20 -55.4128
21 -54.4217 22 -54.2616 23 -57.4333 24 -55.5395 25 -55.5330
26 -57.4695 27 -55.4370 28 -55.5434 29 -55.5119 30 -55.3590
31 -57.4096 32 -57.4519 33 -55.3251 34 -54.1347 35 -54.0819
36 -55.4463 37 -53.8966 38 -54.1552 39 -55.5867 40 -54.1540
41 -54.3218 42 -55.2694 43 -54.2833 44 -54.1429 45 -57.3203
46 -55.3489 47 -55.4285 48 -57.3124 49 -55.2975 50 -55.4992
51 -55.2715 52 -55.2179 53 -56.9545 54 -57.5117 55 -55.3820
56 -54.2129 57 -54.3022 58 -55.7118 59 -54.1863 60 -54.2831
61 -55.9894 62 -54.3983 63 -54.5699 64 -55.4125 65 -54.6725
66 -54.5149 67 -57.2299 68 -55.4038 69 -55.3981 70 -57.2860
71 -55.2398 72 -55.3419 73 -55.3936 74 -55.3240 75 -57.3317
76 -57.1766 77 -55.3237 78 -54.1867 79 -54.2391 80 -55.7625
81 -54.1497 82 -54.1989 83 -56.4681 84 -55.0560 85 -55.0450
86 -56.0631 87 -55.1975 88 -54.6367 89 -57.8853 90 -55.6134
91 -55.6187 92 -57.7321 93 -55.4255 94 -55.4530 95 -55.4355
96 -55.4139 97 -57.3584 98 -57.3054 99 -55.4516 100 -54.5520
101 -54.4362 102 -55.8765 103 -54.3240 104 -54.5297 105 -55.4681
106 -53.7965 107 -53.8582 108 -53.6525 109 -53.9822 110 -54.0556
111 -70.2746 112 -70.6351 113 -70.9143 114 -70.8797 115 -70.6995
116 -70.5760 117 -70.6042 118 -70.7045 119 -71.2009 120 -70.8059
121 -77.2744 122 -75.8442 123 -75.8183 124 -75.9596 125 -76.0134
126 -76.8722 127 -76.1066 128 -76.1900 129 -76.1473 130 -76.1556
131 -77.3052 132 -76.0970 133 -75.9484 134 -75.5346 135 -75.7672
136 -77.1939 137 -75.8599 138 -76.0190 139 -76.0131 140 -75.8852
141 -77.1366 142 -76.7047 143 -76.4575 144 -76.0700 145 -75.9969
146 -37.9684 147 -38.1285 148 -37.6404 149 -37.6441 150 -37.7679
151 -37.7821 152 -37.4799 153 -37.5248 154 -37.7592 155 -37.6638
156 -38.4090 157 -38.2202 158 -37.2912 159 -37.4159 160 -36.9774
161 -37.2976 162 -37.3431 163 -37.4355 164 -37.5868 165 -37.4515
166 -38.3025 167 -38.1393 168 -37.2435 169 -37.7231 170 -37.4151
171 -37.4461 172 -37.6376 173 -37.7311 174 -38.0351 175 -37.8684
176 -38.1804 177 -38.2710 178 -37.2794 179 -37.6925 180 -37.3839
181 -37.2105 182 -37.8947 183 -38.1223 184 -38.1958 185 -37.7520
186 -38.3372 187 -38.3692 188 -37.7137 189 -37.7548 190 -37.6117
191 -37.8246 192 -36.8899 193 -37.0559 194 -37.3338 195 -37.5785
196 -39.8464 197 -36.8070
E-fermi : -0.3990 XC(G=0): -7.3464 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9972 2.00000
2 -22.6729 2.00000
3 -22.6702 2.00000
4 -22.6287 2.00000
5 -22.6151 2.00000
6 -22.5788 2.00000
7 -22.5565 2.00000
8 -22.5381 2.00000
9 -22.4751 2.00000
10 -22.4472 2.00000
11 -22.4103 2.00000
12 -22.3983 2.00000
13 -22.3512 2.00000
14 -22.2961 2.00000
15 -22.2272 2.00000
16 -22.1045 2.00000
17 -22.0882 2.00000
18 -21.9818 2.00000
19 -21.9351 2.00000
20 -21.9062 2.00000
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22 -21.8640 2.00000
23 -21.7975 2.00000
24 -21.7418 2.00000
25 -21.5024 2.00000
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27 -19.9569 2.00000
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29 -19.8775 2.00000
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35 -19.3877 2.00000
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63 -14.7551 2.00000
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69 -14.1996 2.00000
70 -14.1803 2.00000
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93 -11.9716 2.00000
94 -11.7511 2.00000
95 -11.7009 2.00000
96 -11.6255 2.00000
97 -11.4681 2.00000
98 -11.4554 2.00000
99 -11.3244 2.00000
100 -11.2132 2.00000
101 -11.1700 2.00000
102 -11.0733 2.00000
103 -11.0452 2.00000
104 -10.9953 2.00000
105 -10.9846 2.00000
106 -10.8997 2.00000
107 -10.8351 2.00000
108 -10.6936 2.00000
109 -10.6579 2.00000
110 -10.5733 2.00000
111 -10.5507 2.00000
112 -10.5350 2.00000
113 -10.4246 2.00000
114 -10.3816 2.00000
115 -10.3442 2.00000
116 -10.2707 2.00000
117 -10.2672 2.00000
118 -10.2082 2.00000
119 -10.1854 2.00000
120 -10.1132 2.00000
121 -10.0560 2.00000
122 -10.0073 2.00000
123 -9.9207 2.00000
124 -9.8014 2.00000
125 -9.7138 2.00000
126 -9.5777 2.00000
127 -9.4759 2.00000
128 -9.4194 2.00000
129 -9.3306 2.00000
130 -9.2204 2.00000
131 -9.1764 2.00000
132 -9.1170 2.00000
133 -9.1041 2.00000
134 -9.0444 2.00000
135 -8.9543 2.00000
136 -8.8623 2.00000
137 -8.8187 2.00000
138 -8.8011 2.00000
139 -8.7897 2.00000
140 -8.7120 2.00000
141 -8.7030 2.00000
142 -8.4691 2.00000
143 -8.4029 2.00000
144 -8.3559 2.00000
145 -8.2860 2.00000
146 -8.1440 2.00000
147 -8.1095 2.00000
148 -8.0791 2.00000
149 -8.0132 2.00000
150 -7.9031 2.00000
151 -7.8681 2.00000
152 -7.8494 2.00000
153 -7.8018 2.00000
154 -7.7823 2.00000
155 -7.7137 2.00000
156 -7.6760 2.00000
157 -7.6296 2.00000
158 -7.5769 2.00000
159 -7.5318 2.00000
160 -7.4273 2.00000
161 -7.3945 2.00000
162 -7.3458 2.00000
163 -7.2987 2.00000
164 -7.2160 2.00000
165 -7.1958 2.00000
166 -7.1589 2.00000
167 -7.1450 2.00000
168 -7.1215 2.00000
169 -7.1184 2.00000
170 -7.1017 2.00000
171 -7.0547 2.00000
172 -7.0317 2.00000
173 -7.0215 2.00000
174 -7.0050 2.00000
175 -6.9657 2.00000
176 -6.9368 2.00000
177 -6.9151 2.00000
178 -6.8929 2.00000
179 -6.8571 2.00000
180 -6.8251 2.00000
181 -6.8170 2.00000
182 -6.7999 2.00000
183 -6.7502 2.00000
184 -6.7427 2.00000
185 -6.6911 2.00000
186 -6.6850 2.00000
187 -6.6634 2.00000
188 -6.6342 2.00000
189 -6.5889 2.00000
190 -6.5703 2.00000
191 -6.5227 2.00000
192 -6.4817 2.00000
193 -6.4618 2.00000
194 -6.4396 2.00000
195 -6.3992 2.00000
196 -6.3866 2.00000
197 -6.3797 2.00000
198 -6.3601 2.00000
199 -6.3388 2.00000
200 -6.2969 2.00000
201 -6.2731 2.00000
202 -6.2261 2.00000
203 -6.1942 2.00000
204 -6.1800 2.00000
205 -6.1458 2.00000
206 -6.1278 2.00000
207 -6.1099 2.00000
208 -6.1029 2.00000
209 -6.0543 2.00000
210 -6.0245 2.00000
211 -6.0052 2.00000
212 -5.9956 2.00000
213 -5.9552 2.00000
214 -5.9444 2.00000
215 -5.9210 2.00000
216 -5.9100 2.00000
217 -5.8922 2.00000
218 -5.8687 2.00000
219 -5.8548 2.00000
220 -5.8308 2.00000
221 -5.7984 2.00000
222 -5.7715 2.00000
223 -5.7534 2.00000
224 -5.7135 2.00000
225 -5.6877 2.00000
226 -5.6805 2.00000
227 -5.6395 2.00000
228 -5.6200 2.00000
229 -5.5800 2.00000
230 -5.5499 2.00000
231 -5.5336 2.00000
232 -5.5161 2.00000
233 -5.5140 2.00000
234 -5.4620 2.00000
235 -5.4499 2.00000
236 -5.4024 2.00000
237 -5.3789 2.00000
238 -5.3584 2.00000
239 -5.3258 2.00000
240 -5.3093 2.00000
241 -5.2870 2.00000
242 -5.2597 2.00000
243 -5.2402 2.00000
244 -5.2022 2.00000
245 -5.1895 2.00000
246 -5.1758 2.00000
247 -5.1220 2.00000
248 -5.1057 2.00000
249 -5.0930 2.00000
250 -5.0832 2.00000
251 -5.0576 2.00000
252 -5.0116 2.00000
253 -4.9781 2.00000
254 -4.9619 2.00000
255 -4.9433 2.00000
256 -4.9202 2.00000
257 -4.8543 2.00000
258 -4.8424 2.00000
259 -4.8175 2.00000
260 -4.7857 2.00000
261 -4.7715 2.00000
262 -4.7395 2.00000
263 -4.6973 2.00000
264 -4.6457 2.00000
265 -4.6320 2.00000
266 -4.5638 2.00000
267 -4.4908 2.00000
268 -4.3988 2.00000
269 -4.3415 2.00000
270 -4.3182 2.00000
271 -4.3013 2.00000
272 -4.1521 2.00000
273 -4.1413 2.00000
274 -4.1126 2.00000
275 -4.0783 2.00000
276 -3.9951 2.00000
277 -3.9919 2.00000
278 -3.8645 2.00000
279 -3.8129 2.00000
280 -3.7061 2.00000
281 -3.6040 2.00000
282 -3.5618 2.00000
283 -3.4587 2.00000
284 -3.4500 2.00000
285 -3.4169 2.00000
286 -3.4083 2.00000
287 -3.2652 2.00000
288 -3.1399 2.00000
289 -3.0590 2.00000
290 -2.9851 2.00000
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293 -2.8719 2.00000
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295 -2.8484 2.00000
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297 -2.7829 2.00000
298 -2.7538 2.00000
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300 -2.6835 2.00000
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304 -2.5672 2.00000
305 -2.5161 2.00000
306 -2.4954 2.00000
307 -2.4752 2.00000
308 -2.3922 2.00000
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310 -2.3772 2.00000
311 -2.3602 2.00000
312 -2.3270 2.00000
313 -2.3062 2.00000
314 -2.2916 2.00000
315 -2.2390 2.00000
316 -2.2222 2.00000
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318 -2.0736 2.00000
319 -1.9910 2.00000
320 -1.9420 2.00000
321 -1.8938 2.00000
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323 -1.8510 2.00000
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327 -1.7803 2.00000
328 -1.7507 2.00000
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341 -1.2147 2.00000
342 -0.9055 2.00200
343 -0.7342 2.03918
344 -0.6478 2.07080
345 -0.5588 1.97964
346 -0.5358 1.90838
347 0.4819 -0.00000
348 0.5892 -0.00000
349 0.7847 -0.00000
350 0.8441 -0.00000
351 1.0186 -0.00000
352 1.1432 -0.00000
353 1.5983 -0.00000
354 1.6248 -0.00000
355 1.7690 -0.00000
356 1.7929 -0.00000
357 1.8415 -0.00000
358 1.9085 -0.00000
359 1.9191 -0.00000
360 2.1136 -0.00000
361 2.1751 -0.00000
362 2.6800 -0.00000
363 2.9245 -0.00000
364 3.0194 -0.00000
365 3.0285 -0.00000
366 3.0754 -0.00000
367 3.1711 -0.00000
368 3.1843 -0.00000
369 3.2301 -0.00000
370 3.2990 -0.00000
371 3.3138 -0.00000
372 3.3546 -0.00000
373 3.3843 -0.00000
374 3.4757 -0.00000
375 3.5444 -0.00000
376 3.5499 -0.00000
377 3.5840 -0.00000
378 3.6150 -0.00000
379 3.6869 -0.00000
380 3.7779 -0.00000
381 3.8151 -0.00000
382 3.9930 -0.00000
383 4.0675 -0.00000
384 4.1696 -0.00000
385 4.3955 -0.00000
386 4.5641 -0.00000
387 4.6092 -0.00000
388 4.6253 -0.00000
389 4.6588 -0.00000
390 4.6782 -0.00000
391 4.7267 -0.00000
392 4.7593 -0.00000
393 4.8053 -0.00000
394 4.8270 -0.00000
395 4.8655 -0.00000
396 4.9395 0.00000
397 4.9590 0.00000
398 4.9835 0.00000
399 5.0073 0.00000
400 5.0274 0.00000
401 5.0408 0.00000
402 5.0922 0.00000
403 5.1039 0.00000
404 5.1344 0.00000
405 5.2180 0.00000
406 5.2492 0.00000
407 5.3691 0.00000
408 5.4086 0.00000
409 5.4660 0.00000
410 5.5342 0.00000
411 5.6028 0.00000
412 5.6709 0.00000
413 5.7058 0.00000
414 5.8034 0.00000
415 5.8754 0.00000
416 5.9433 0.00000
417 5.9883 0.00000
418 6.0783 0.00000
419 6.1380 0.00000
420 6.1783 0.00000
421 6.2139 0.00000
422 6.2764 0.00000
423 6.3213 0.00000
424 6.3524 0.00000
425 6.3640 0.00000
426 6.4325 0.00000
427 6.5084 0.00000
428 6.5634 0.00000
429 6.5841 0.00000
430 6.6767 0.00000
431 6.6924 0.00000
432 6.7164 0.00000
433 6.7271 0.00000
434 6.7827 0.00000
435 6.7955 0.00000
436 6.8472 0.00000
437 6.8739 0.00000
438 6.9175 0.00000
439 6.9406 0.00000
440 6.9907 0.00000
441 7.0003 0.00000
442 7.0220 0.00000
443 7.0775 0.00000
444 7.1380 0.00000
445 7.1458 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
-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
9.126 -4.357 -0.453 -0.033 -0.309 -0.106 -0.004 -0.069
-4.357 2.232 0.287 0.053 0.237 0.067 0.003 0.045
-0.453 0.287 1.889 -0.199 0.246 0.204 -0.039 0.035
-0.033 0.053 -0.199 1.402 0.210 -0.039 0.119 0.027
-0.309 0.237 0.246 0.210 1.521 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 -3812.17989 174.43290 -2924.07979 -160.95992 2239.58303 1157.65129
Hartree 6028.36917 9720.22918 6548.26045 -294.77977 1142.05936 231.97263
E(xc) -2772.76293 -2774.33811 -2772.07520 1.03428 5.74564 4.95963
Local -10850.97285-18615.25466-12309.51178 483.26575 -3311.44002 -1308.18279
n-local -1259.75459 -1258.80447 -1258.15673 -8.27473 0.20809 -5.25149
augment 137.11224 139.38436 140.79114 -0.36634 2.30862 0.17800
Kinetic 11614.36466 11702.62470 11660.19527 -17.77171 -79.64584 -76.76118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0097902 -15.9117245 -18.7622560 2.1475762 -1.1811131 4.5660958
in kB -13.0500679 -10.3773744 -12.2364458 1.4006152 -0.7703032 2.9779352
external PRESSURE = -11.8879627 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.112E+02 0.401E+01 0.595E+02 0.112E-11 0.515E-12 -.984E-12 -.112E+02 -.402E+01 -.594E+02 -.157E-01 -.238E-01 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62669 6.00053 11.89172 0.000020 -0.000290 0.005815
0.31309 6.71084 12.49359 -0.000248 -0.005983 0.001429
0.39710 7.98093 11.90472 0.010908 0.000348 0.004487
12.78963 8.08518 10.87124 -0.003723 -0.001237 0.000230
1.31692 8.93093 12.33310 0.003984 0.002279 0.005046
2.12625 8.52791 13.38900 0.002802 0.009678 0.001318
2.05143 7.25114 0.49331 0.004417 -0.005019 0.005582
1.14962 6.29025 0.05156 0.006381 0.007557 0.005029
2.89459 7.23645 1.71613 -0.004517 0.000265 0.002238
3.01542 9.36914 0.75499 -0.000977 0.005087 -0.006481
3.65387 9.14709 3.12747 0.005214 0.000569 -0.004120
4.59572 10.16521 3.26261 -0.001022 0.000644 0.004874
4.68756 10.88144 4.45743 0.003246 0.001276 0.005913
3.83249 10.55768 5.50882 -0.011446 -0.004330 0.006288
2.89240 9.52682 5.38031 -0.001140 0.000073 -0.004399
2.80344 8.82254 4.19363 -0.000164 0.000187 0.002960
4.48669 12.35886 7.02753 -0.006766 -0.000793 0.000728
5.87487 12.45865 7.06930 -0.005889 0.000012 -0.002629
6.45320 0.04879 7.64819 -0.004015 0.004814 -0.000941
5.63907 1.05646 8.16752 0.011488 0.005326 0.013780
4.24699 0.96403 8.08169 0.013484 0.010278 0.002409
3.67601 13.38095 7.50772 -0.002740 0.015717 0.002514
7.17688 2.08256 9.87926 0.005867 -0.005251 0.002700
7.30089 3.45759 10.43695 -0.005882 -0.004333 -0.005573
6.35550 4.27185 9.80566 0.002202 0.012537 0.005512
5.67413 3.46979 8.76810 -0.004254 0.008038 -0.000123
6.16039 5.60898 10.13651 0.000396 0.003060 -0.002840
7.02971 6.09679 11.10395 0.003703 0.003274 0.006927
7.99700 5.29118 11.71007 -0.000583 -0.009762 -0.000227
8.15609 3.94032 11.42143 0.000524 0.006895 0.006413
8.85360 6.15142 12.55530 -0.000228 -0.008329 -0.012985
7.23026 7.49427 11.56948 -0.001875 0.005162 -0.011433
9.28306 8.60908 12.52573 -0.006604 0.006076 -0.006580
10.26889 8.56350 0.04672 0.001592 -0.012219 -0.002397
11.25681 9.53825 0.08227 -0.006951 0.006779 0.004830
11.23963 10.58292 12.63224 0.019045 0.001157 -0.000621
10.22248 10.67251 11.68258 0.002841 0.008864 0.003838
9.24577 9.68432 11.62337 0.007070 -0.002288 -0.006727
12.58732 12.02803 0.41747 0.003365 0.003953 -0.001761
0.45511 12.15257 0.79874 -0.005075 -0.003921 -0.002234
0.76897 12.54983 2.10401 0.004709 0.006039 -0.004315
13.20621 12.85604 2.99008 0.001487 -0.000419 0.007528
11.87398 12.83801 2.55486 0.000978 0.003473 -0.002833
11.55918 12.41094 1.28116 -0.002489 -0.001904 -0.004135
12.54891 12.37906 5.28457 -0.011421 -0.002748 -0.011595
12.60111 13.09788 6.56280 -0.000697 -0.004871 -0.006066
0.18639 0.47720 6.49622 0.007518 0.000469 0.001578
0.67247 0.52347 5.07283 0.001274 -0.000609 0.002696
0.60570 1.16946 7.62916 0.000031 0.005317 -0.004790
13.30425 0.97074 8.77720 0.002649 -0.002004 0.002554
12.13938 0.20898 8.75380 -0.008213 -0.002646 0.000180
11.77519 12.96140 7.66671 0.005721 0.002733 -0.000647
11.44483 0.31630 10.04898 -0.010696 -0.004090 0.001362
0.03686 1.49665 10.19080 0.002589 0.009874 0.005353
11.90649 1.48618 12.20527 0.008056 0.002175 -0.011959
10.55586 1.50175 12.60103 0.003890 -0.003442 0.000933
10.18986 1.94970 0.39868 -0.001476 0.003473 0.006485
11.16094 2.41439 1.28744 -0.007707 -0.001372 -0.001787
12.50718 2.37336 0.91614 -0.004815 0.005995 0.013685
12.88092 1.90144 13.13167 -0.000127 0.000191 0.008042
9.76481 3.41448 3.04759 0.002532 0.000766 -0.006541
8.81480 4.06264 2.25064 -0.001591 -0.003398 0.002003
7.75176 4.74574 2.84872 -0.002667 0.004284 0.001546
7.62717 4.78556 4.23604 -0.013086 0.005056 0.002638
8.57295 4.12097 5.02969 -0.007269 0.007060 -0.003248
9.63025 3.43595 4.44417 -0.005028 -0.001555 0.003037
5.39198 5.41222 5.40534 -0.002720 -0.006878 -0.007280
5.11459 6.55407 6.35212 -0.003030 -0.002222 -0.005725
6.22471 7.40721 6.34277 -0.003236 0.006433 0.006088
7.17384 6.91380 5.32245 0.009755 -0.005036 -0.011596
6.36808 8.49217 7.20410 -0.010234 -0.001667 0.006860
5.29615 8.70392 8.05930 -0.010517 0.012521 0.012252
4.14278 7.91799 8.02247 0.004342 -0.010667 -0.009227
4.01986 6.81014 7.17948 -0.001344 0.002208 0.001092
3.13994 8.54525 8.93119 -0.014875 -0.013942 -0.003176
5.09481 9.80991 9.02580 0.014365 -0.006283 -0.007966
3.03430 10.84081 9.99775 0.005025 0.004130 0.009042
1.66998 10.99834 9.72983 -0.004542 -0.010793 -0.005365
1.00520 12.17066 10.08071 0.007545 -0.003905 0.002710
1.71291 13.24889 10.61978 -0.016501 0.005799 0.001881
3.04314 13.04904 11.00373 0.002720 -0.003841 -0.000760
3.69659 11.84991 10.71922 -0.000830 -0.005690 0.000096
1.51258 3.62748 10.01454 -0.000635 -0.002509 0.006602
0.10454 3.07204 10.19040 0.013424 -0.005450 -0.000548
12.57326 3.60990 9.21430 -0.001606 0.002480 -0.006809
12.96396 4.32281 8.13177 -0.005149 -0.001577 -0.004035
0.90055 4.53622 7.83698 -0.006301 0.000615 -0.005123
1.86497 4.17640 8.71410 -0.001754 -0.005203 -0.014287
11.08072 5.89874 7.93723 -0.000325 0.001676 0.003322
10.87226 7.02771 7.02497 -0.000724 -0.001981 -0.004363
11.51138 6.74315 5.80921 -0.006911 0.003799 -0.001750
12.29146 5.49297 5.98832 -0.005657 -0.003823 0.010298
11.38523 7.57208 4.69692 0.002568 -0.003097 -0.007534
10.62982 8.71972 4.91606 0.001274 -0.006645 0.006574
10.10992 9.04948 6.16978 0.000239 0.000951 -0.007451
10.19080 8.21110 7.26973 -0.003176 -0.000579 -0.002146
9.33265 10.29816 6.04795 -0.009017 0.006079 0.016353
10.09738 9.70643 3.93984 -0.001646 0.001829 0.004183
8.61966 11.73884 4.16766 0.006550 0.003788 0.005248
7.82739 11.63478 3.02060 0.000038 -0.003134 -0.002321
7.04838 12.71468 2.60376 0.006321 0.007026 0.006757
7.06521 0.36584 3.34703 -0.012394 -0.002730 -0.012821
7.90072 0.48230 4.46388 0.011760 -0.006893 -0.000711
8.67824 12.95025 4.86922 -0.004358 -0.005870 -0.003966
5.61245 1.72961 1.95360 0.004382 0.005526 0.013364
4.43415 2.47122 2.07874 0.003952 -0.004973 0.011490
3.77077 2.87974 0.92476 -0.002969 0.002882 0.008913
4.26372 2.54411 13.13124 0.000085 -0.000071 -0.005746
5.43968 1.80120 13.03033 0.000435 -0.000850 0.002657
6.13366 1.40001 0.70068 0.012119 -0.012885 -0.004458
12.08457 6.88508 10.96975 -0.003164 -0.004705 -0.004585
3.39318 8.55718 1.85966 -0.005891 -0.001596 0.000985
6.19583 2.16722 8.85671 0.004783 -0.000305 -0.000786
8.42437 7.48799 12.33392 -0.000177 0.002806 -0.001871
13.38311 13.07241 4.38835 0.004582 0.000647 0.007285
12.26603 1.06872 10.88911 0.002084 -0.006992 -0.009774
6.70512 5.66354 4.89902 -0.007258 -0.001036 0.002096
3.73819 9.71620 9.46330 0.003814 -0.002941 -0.002126
12.04182 5.06055 7.33636 0.011660 -0.005140 -0.000461
9.30622 10.61448 4.68624 -0.000499 -0.001938 -0.011902
3.80613 11.18407 6.72963 -0.001425 -0.008144 -0.003110
12.21153 4.87511 12.13749 -0.002535 -0.007021 0.003415
12.54067 8.98710 10.08383 -0.001447 -0.002942 -0.000650
3.08946 6.31623 2.49558 0.003274 0.003219 -0.000348
3.32131 10.54128 0.60280 0.003039 -0.005581 0.001431
12.26590 11.53025 12.63217 0.001964 -0.000248 -0.012613
7.74606 1.06580 10.23718 -0.002885 -0.000098 0.005077
4.83036 3.84488 7.96521 -0.000600 0.005385 -0.004500
9.77042 5.79438 13.27773 0.005463 0.003361 0.007336
6.52880 8.46673 11.33462 -0.007831 0.012635 -0.001031
10.91075 2.79712 2.59778 0.012912 -0.006841 -0.007480
11.93901 11.34549 5.04505 0.002459 0.001093 0.001598
1.50690 1.25388 4.57053 0.003287 0.002847 -0.000189
10.33963 13.38282 10.30349 -0.001646 0.003030 -0.000077
2.29817 3.67651 10.96769 -0.000749 -0.003563 -0.001917
1.21569 1.00040 10.83051 0.004772 0.009225 0.006064
4.69195 4.46509 5.11387 -0.005730 -0.003242 -0.001851
8.17636 7.46802 4.89264 0.000273 0.002753 -0.001095
2.00262 8.14254 9.14785 0.008779 0.004584 -0.000927
5.90492 10.65505 9.35804 -0.000838 0.003920 0.004049
6.25651 1.45015 3.14701 -0.005048 0.017229 0.001801
10.53321 5.69211 9.01916 -0.001156 -0.000417 0.001713
13.03073 4.92503 5.20410 0.003450 -0.003618 -0.008936
8.77800 10.91507 6.95452 0.002693 -0.003314 -0.005332
10.24071 9.72929 2.73225 0.000093 -0.001116 0.000084
1.35826 9.93428 11.91428 0.000520 -0.003183 -0.001198
1.05570 5.30881 0.51712 -0.002193 -0.002977 0.000249
5.23440 10.42571 2.42127 -0.001969 -0.000811 -0.001160
5.40476 11.69482 4.55094 0.001657 0.001788 -0.002478
2.21241 9.31761 6.20691 0.008694 0.010092 -0.001807
2.05589 8.03742 4.08070 0.000822 0.008933 0.005591
6.51898 11.65190 6.72774 0.008969 -0.006919 0.000132
7.53619 0.10557 7.74488 0.001905 -0.000412 0.004742
3.62254 1.74736 8.50490 -0.005786 -0.004046 0.000685
2.59855 13.23914 7.49371 -0.006673 -0.004357 -0.002167
5.40994 6.22812 9.64724 0.005325 0.005125 -0.001271
8.92459 3.33139 11.89747 0.000712 -0.000180 0.003051
10.28024 7.76120 0.77659 -0.000935 0.004503 0.003685
12.01832 9.50334 0.85974 0.001295 0.002414 -0.000106
10.18815 11.51424 10.99369 0.006245 -0.000092 -0.004457
8.45771 9.76190 10.87555 -0.001415 -0.000618 -0.003481
1.25419 11.88689 0.10680 0.001461 0.001263 -0.001485
1.80941 12.57868 2.42861 0.007020 -0.001614 0.000369
11.07522 13.13495 3.23382 -0.003603 0.000379 0.002936
10.52090 12.34609 0.95854 0.005178 0.003053 -0.001304
1.47176 1.82885 7.59719 0.003579 -0.001426 0.003647
10.91266 12.29368 7.69902 -0.008442 -0.004689 0.000960
9.78882 1.13113 11.92337 -0.001216 -0.000868 -0.000408
9.14108 1.91430 0.69248 -0.000729 0.000580 -0.002735
13.26589 2.68921 1.63395 -0.000139 0.000798 0.001662
0.46869 1.85791 12.87932 0.002221 -0.000985 0.000869
8.94016 4.10050 1.17206 0.000835 0.000677 -0.008067
7.03356 5.28355 2.22799 -0.001683 -0.001422 -0.001841
8.48743 4.16636 6.11778 -0.001660 -0.000757 0.000500
10.38116 2.92993 5.05256 0.006318 -0.002322 0.001611
7.24138 9.14366 7.21180 0.006613 0.003250 0.000216
3.12440 6.19252 7.16437 0.000380 -0.002382 -0.004105
1.09168 10.19710 9.27676 -0.003783 -0.003451 -0.003764
13.40651 12.19810 9.92184 -0.006236 -0.002067 -0.000830
3.57596 0.31200 11.51689 -0.002644 0.000922 0.000255
4.73687 11.72851 11.00845 -0.001227 0.000690 0.000376
13.26160 3.37945 11.20377 0.000498 -0.005037 0.000607
11.51766 3.45156 9.43041 -0.004152 0.000522 0.001877
1.16591 5.01769 6.89523 -0.000482 -0.008055 0.002986
2.91726 4.38158 8.52101 0.006780 -0.004398 -0.002495
11.81534 7.32431 3.72575 -0.004509 -0.004515 0.004764
9.74274 8.45520 8.23330 0.000156 -0.002245 0.001305
7.79637 10.69572 2.46896 -0.002262 -0.004913 -0.003839
6.39543 12.60555 1.73938 -0.001147 -0.000604 -0.002472
7.89847 1.42022 5.01520 -0.004677 0.007005 0.001844
9.30626 13.03757 5.75334 0.001069 0.004631 0.005525
4.07022 2.73219 3.07359 0.008071 0.000996 0.002903
2.86033 3.47377 1.01819 -0.006963 0.002429 0.006937
5.83602 1.51618 12.05567 -0.003394 -0.007961 -0.005518
7.06452 0.84200 0.60577 -0.006233 0.004078 0.001630
11.30459 6.62470 10.35743 -0.003372 -0.003284 -0.000703
3.72879 2.86554 12.23971 -0.004342 -0.002019 0.003294
-----------------------------------------------------------------------------------
total drift: -0.027295 -0.030363 0.056595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6504923333 eV
energy without entropy= -1428.6984187536 energy(sigma->0) = -1428.66646781
d Force = 0.4799426E-03[ 0.262E-03, 0.698E-03] d Energy = 0.5052016E-03-0.253E-04
d Force = 0.4731601E+00[ 0.473E+00, 0.473E+00] d Ewald = 0.4731594E+00 0.702E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000505 1 .order -0.000480 -0.000698 -0.000262
(g-gl).g = 0.151E-02 g.g = 0.204E-02 gl.gl = 0.244E-02
g(Force) = 0.204E-02 g(Stress)= 0.000E+00 ortho = 0.346E-03
gamma = 0.61813
trial = 0.30992
opt step = 0.49551 (harmonic = 0.49551) maximal distance =0.00165264
next E = -1428.650545 (d E = -0.00056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4726021E-04 (-0.4471879E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5106814 magnetization
free energy = -0.142865054010E+04 energy without entropy= -0.142869845610E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.7576357E-04 (-0.9719598E-04)
number of electron 692.0000087 magnetization
augmentation part 29.5108238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9664
0.9664
free energy = -0.142865061586E+04 energy without entropy= -0.142869853358E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.5721900E-05 (-0.2541377E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5108238 magnetization
free energy = -0.142865061014E+04 energy without entropy= -0.142869851090E+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 -55.2497 3 -55.2654 4 -57.1705 5 -55.1129
6 -55.3180 7 -55.3341 8 -55.2194 9 -57.2583 10 -57.2776
11 -55.3696 12 -54.4550 13 -54.3330 14 -55.8857 15 -54.3876
16 -54.5040 17 -55.6898 18 -54.2680 19 -54.3702 20 -55.4133
21 -54.4219 22 -54.2620 23 -57.4334 24 -55.5391 25 -55.5325
26 -57.4698 27 -55.4366 28 -55.5426 29 -55.5114 30 -55.3588
31 -57.4096 32 -57.4517 33 -55.3250 34 -54.1345 35 -54.0819
36 -55.4463 37 -53.8970 38 -54.1554 39 -55.5863 40 -54.1536
41 -54.3216 42 -55.2692 43 -54.2828 44 -54.1422 45 -57.3201
46 -55.3491 47 -55.4284 48 -57.3126 49 -55.2972 50 -55.4991
51 -55.2718 52 -55.2182 53 -56.9543 54 -57.5117 55 -55.3820
56 -54.2129 57 -54.3021 58 -55.7121 59 -54.1857 60 -54.2826
61 -55.9895 62 -54.3986 63 -54.5700 64 -55.4126 65 -54.6723
66 -54.5147 67 -57.2302 68 -55.4041 69 -55.3983 70 -57.2852
71 -55.2396 72 -55.3419 73 -55.3936 74 -55.3245 75 -57.3319
76 -57.1770 77 -55.3242 78 -54.1876 79 -54.2402 80 -55.7628
81 -54.1500 82 -54.1993 83 -56.4689 84 -55.0556 85 -55.0446
86 -56.0628 87 -55.1969 88 -54.6361 89 -57.8851 90 -55.6132
91 -55.6185 92 -57.7325 93 -55.4253 94 -55.4528 95 -55.4357
96 -55.4139 97 -57.3573 98 -57.3052 99 -55.4517 100 -54.5517
101 -54.4362 102 -55.8765 103 -54.3242 104 -54.5302 105 -55.4680
106 -53.7961 107 -53.8578 108 -53.6520 109 -53.9817 110 -54.0551
111 -70.2740 112 -70.6353 113 -70.9154 114 -70.8799 115 -70.6992
116 -70.5768 117 -70.6027 118 -70.7058 119 -71.2011 120 -70.8053
121 -77.2752 122 -75.8471 123 -75.8152 124 -75.9598 125 -76.0131
126 -76.8743 127 -76.1063 128 -76.1901 129 -76.1476 130 -76.1556
131 -77.3059 132 -76.0970 133 -75.9484 134 -75.5346 135 -75.7685
136 -77.1926 137 -75.8604 138 -76.0182 139 -76.0128 140 -75.8857
141 -77.1384 142 -76.7045 143 -76.4583 144 -76.0694 145 -75.9957
146 -37.9668 147 -38.1291 148 -37.6405 149 -37.6458 150 -37.7707
151 -37.7809 152 -37.4803 153 -37.5260 154 -37.7593 155 -37.6632
156 -38.4097 157 -38.2216 158 -37.2896 159 -37.4167 160 -36.9787
161 -37.2978 162 -37.3431 163 -37.4356 164 -37.5855 165 -37.4500
166 -38.2998 167 -38.1410 168 -37.2429 169 -37.7227 170 -37.4139
171 -37.4449 172 -37.6372 173 -37.7314 174 -38.0357 175 -37.8677
176 -38.1814 177 -38.2715 178 -37.2785 179 -37.6961 180 -37.3844
181 -37.2111 182 -37.8947 183 -38.1212 184 -38.1956 185 -37.7509
186 -38.3378 187 -38.3702 188 -37.7125 189 -37.7554 190 -37.6100
191 -37.8296 192 -36.8912 193 -37.0538 194 -37.3322 195 -37.5778
196 -39.8456 197 -36.8080
E-fermi : -0.3989 XC(G=0): -7.3464 alpha+bet : -6.1879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9969 2.00000
2 -22.6737 2.00000
3 -22.6695 2.00000
4 -22.6291 2.00000
5 -22.6170 2.00000
6 -22.5782 2.00000
7 -22.5579 2.00000
8 -22.5367 2.00000
9 -22.4757 2.00000
10 -22.4464 2.00000
11 -22.4103 2.00000
12 -22.3972 2.00000
13 -22.3510 2.00000
14 -22.2968 2.00000
15 -22.2268 2.00000
16 -22.1046 2.00000
17 -22.0876 2.00000
18 -21.9800 2.00000
19 -21.9354 2.00000
20 -21.9060 2.00000
21 -21.8812 2.00000
22 -21.8638 2.00000
23 -21.7956 2.00000
24 -21.7412 2.00000
25 -21.5084 2.00000
26 -20.2833 2.00000
27 -19.9578 2.00000
28 -19.8923 2.00000
29 -19.8764 2.00000
30 -19.7764 2.00000
31 -19.7450 2.00000
32 -19.7353 2.00000
33 -19.6933 2.00000
34 -19.6523 2.00000
35 -19.3872 2.00000
36 -18.1679 2.00000
37 -18.1047 2.00000
38 -17.9818 2.00000
39 -17.9328 2.00000
40 -17.7625 2.00000
41 -17.2867 2.00000
42 -17.1363 2.00000
43 -17.1205 2.00000
44 -16.9792 2.00000
45 -16.9100 2.00000
46 -16.8522 2.00000
47 -16.7687 2.00000
48 -16.6922 2.00000
49 -16.5962 2.00000
50 -16.4047 2.00000
51 -16.0245 2.00000
52 -15.9589 2.00000
53 -15.8631 2.00000
54 -15.7577 2.00000
55 -15.6309 2.00000
56 -15.3694 2.00000
57 -15.2785 2.00000
58 -15.2533 2.00000
59 -15.0692 2.00000
60 -15.0179 2.00000
61 -14.9980 2.00000
62 -14.7868 2.00000
63 -14.7549 2.00000
64 -14.7276 2.00000
65 -14.4265 2.00000
66 -14.3399 2.00000
67 -14.2908 2.00000
68 -14.2305 2.00000
69 -14.1995 2.00000
70 -14.1800 2.00000
71 -14.0941 2.00000
72 -14.0303 2.00000
73 -13.9932 2.00000
74 -13.9750 2.00000
75 -13.9318 2.00000
76 -13.8725 2.00000
77 -13.7158 2.00000
78 -13.6449 2.00000
79 -13.4951 2.00000
80 -13.3864 2.00000
81 -13.0468 2.00000
82 -12.9261 2.00000
83 -12.8896 2.00000
84 -12.7875 2.00000
85 -12.6655 2.00000
86 -12.5741 2.00000
87 -12.5492 2.00000
88 -12.5075 2.00000
89 -12.4513 2.00000
90 -12.2914 2.00000
91 -12.1764 2.00000
92 -12.0051 2.00000
93 -11.9724 2.00000
94 -11.7510 2.00000
95 -11.7011 2.00000
96 -11.6257 2.00000
97 -11.4680 2.00000
98 -11.4555 2.00000
99 -11.3244 2.00000
100 -11.2134 2.00000
101 -11.1700 2.00000
102 -11.0732 2.00000
103 -11.0452 2.00000
104 -10.9951 2.00000
105 -10.9849 2.00000
106 -10.8996 2.00000
107 -10.8350 2.00000
108 -10.6933 2.00000
109 -10.6580 2.00000
110 -10.5733 2.00000
111 -10.5505 2.00000
112 -10.5350 2.00000
113 -10.4245 2.00000
114 -10.3814 2.00000
115 -10.3441 2.00000
116 -10.2705 2.00000
117 -10.2669 2.00000
118 -10.2084 2.00000
119 -10.1851 2.00000
120 -10.1129 2.00000
121 -10.0559 2.00000
122 -10.0073 2.00000
123 -9.9207 2.00000
124 -9.8014 2.00000
125 -9.7138 2.00000
126 -9.5779 2.00000
127 -9.4760 2.00000
128 -9.4192 2.00000
129 -9.3307 2.00000
130 -9.2203 2.00000
131 -9.1766 2.00000
132 -9.1170 2.00000
133 -9.1041 2.00000
134 -9.0442 2.00000
135 -8.9538 2.00000
136 -8.8623 2.00000
137 -8.8187 2.00000
138 -8.8011 2.00000
139 -8.7896 2.00000
140 -8.7117 2.00000
141 -8.7027 2.00000
142 -8.4691 2.00000
143 -8.4030 2.00000
144 -8.3560 2.00000
145 -8.2860 2.00000
146 -8.1439 2.00000
147 -8.1095 2.00000
148 -8.0787 2.00000
149 -8.0130 2.00000
150 -7.9031 2.00000
151 -7.8681 2.00000
152 -7.8496 2.00000
153 -7.8018 2.00000
154 -7.7821 2.00000
155 -7.7138 2.00000
156 -7.6760 2.00000
157 -7.6295 2.00000
158 -7.5767 2.00000
159 -7.5317 2.00000
160 -7.4275 2.00000
161 -7.3946 2.00000
162 -7.3456 2.00000
163 -7.2985 2.00000
164 -7.2160 2.00000
165 -7.1958 2.00000
166 -7.1589 2.00000
167 -7.1452 2.00000
168 -7.1214 2.00000
169 -7.1189 2.00000
170 -7.1023 2.00000
171 -7.0545 2.00000
172 -7.0315 2.00000
173 -7.0216 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 -3812.75613 173.32817 -2922.68219 -160.79043 2239.42131 1158.15895
Hartree 6027.90687 9719.87132 6548.81050 -294.67157 1141.92299 232.27606
E(xc) -2772.75780 -2774.33535 -2772.06577 1.03474 5.74570 4.96055
Local -10849.92813-18613.94593-12311.32051 482.97983 -3311.14460 -1308.95256
n-local -1259.74163 -1258.79334 -1258.15881 -8.27374 0.20715 -5.25835
augment 137.11439 139.38805 140.79107 -0.36581 2.30855 0.17676
Kinetic 11614.32000 11702.68628 11660.06211 -17.77253 -79.64852 -76.78093
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.0280479 -15.9864222 -18.7492264 2.1405081 -1.1874085 4.5804721
in kB -13.0619753 -10.4260911 -12.2279481 1.3960055 -0.7744090 2.9873113
external PRESSURE = -11.9053381 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 13.538092910 0.000000000 0.000000000 0.073865648 0.000000000
0.000000000 0.000000000 13.470739210 0.000000000 0.000000000 0.074234976
length of vectors
13.470739210 13.538092910 13.470739210 0.074234976 0.073865648 0.074234976
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.378E+02 0.289E+02 -.381E+02 0.418E+02 -.316E+02 0.413E+02 -.399E+01 0.268E+01 -.317E+01 0.178E-03 0.422E-04 0.960E-04
-.402E+02 -.252E+02 -.914E+01 0.449E+02 0.288E+02 0.923E+01 -.473E+01 -.360E+01 -.886E-01 -.174E-03 -.866E-04 0.184E-03
0.554E+02 0.320E+02 0.177E+02 -.603E+02 -.354E+02 -.178E+02 0.486E+01 0.337E+01 0.857E-01 0.157E-03 -.843E-04 0.310E-03
0.416E+02 0.311E+02 0.383E+02 -.448E+02 -.356E+02 -.407E+02 0.324E+01 0.444E+01 0.240E+01 0.670E-03 0.490E-03 0.189E-03
0.480E+02 0.296E+02 0.110E+02 -.539E+02 -.296E+02 -.119E+02 0.589E+01 0.862E-02 0.825E+00 0.351E-03 0.481E-03 -.128E-03
-.459E+02 -.332E+02 -.480E+02 0.487E+02 0.375E+02 0.508E+02 -.284E+01 -.426E+01 -.277E+01 -.392E-04 -.204E-03 -.658E-03
-.681E+02 -.650E+01 -.528E+02 0.738E+02 0.582E+01 0.543E+02 -.576E+01 0.680E+00 -.153E+01 -.195E-03 0.220E-03 -.350E-03
0.461E+01 -.267E+02 -.582E+02 -.622E+01 0.284E+02 0.634E+02 0.161E+01 -.169E+01 -.519E+01 0.398E-04 0.281E-03 0.170E-03
0.729E+02 0.110E+02 -.905E+00 -.786E+02 -.118E+02 0.210E+01 0.572E+01 0.758E+00 -.120E+01 0.122E-03 0.501E-04 -.282E-03
-.338E+02 -.270E+02 0.653E+02 0.353E+02 0.295E+02 -.705E+02 -.149E+01 -.250E+01 0.515E+01 -.765E-04 0.343E-03 0.204E-03
-.409E+02 -.183E+02 0.153E+02 0.467E+02 0.193E+02 -.164E+02 -.576E+01 -.106E+01 0.106E+01 0.182E-03 0.345E-03 0.755E-03
-.405E+02 0.216E+02 0.638E+02 0.428E+02 -.229E+02 -.691E+02 -.231E+01 0.134E+01 0.526E+01 0.190E-03 0.206E-03 -.269E-03
0.240E+02 -.178E+02 -.566E+02 -.264E+02 0.192E+02 0.618E+02 0.239E+01 -.137E+01 -.523E+01 -.240E-03 0.251E-03 0.293E-04
0.231E+02 0.500E+02 0.554E+02 -.232E+02 -.551E+02 -.584E+02 0.104E+00 0.504E+01 0.299E+01 0.204E-03 0.808E-04 -.690E-04
0.381E+02 0.215E+02 0.618E+02 -.417E+02 -.221E+02 -.664E+02 0.352E+01 0.598E+00 0.465E+01 -.142E-03 -.413E-03 -.239E-04
-.965E+00 -.466E+02 -.372E+02 0.918E+00 0.517E+02 0.401E+02 0.432E-01 -.507E+01 -.293E+01 -.238E-03 -.308E-04 0.242E-03
-.272E+02 -.336E+02 -.467E+02 0.305E+02 0.341E+02 0.515E+02 -.333E+01 -.456E+00 -.479E+01 0.250E-03 0.171E-03 0.212E-03
0.375E+02 -.163E+02 -.443E+02 -.394E+02 0.177E+02 0.496E+02 0.196E+01 -.143E+01 -.537E+01 -.974E-03 -.336E-03 0.404E-04
0.444E+02 -.304E+02 -.177E+02 -.491E+02 0.335E+02 0.182E+02 0.478E+01 -.315E+01 -.519E+00 -.289E-03 -.643E-04 -.941E-03
-.131E+02 0.261E+02 0.252E+02 0.152E+02 -.276E+02 -.303E+02 -.210E+01 0.155E+01 0.511E+01 0.245E-04 0.409E-03 -.249E-03
-.392E+02 0.368E+02 0.214E+02 0.441E+02 -.397E+02 -.219E+02 -.491E+01 0.296E+01 0.566E+00 -.366E-04 0.166E-04 -.671E-04
0.549E+02 0.367E+01 0.311E+02 -.604E+02 -.557E+01 -.354E+02 0.555E+01 0.189E+01 0.432E+01 -.141E-05 0.177E-03 0.604E-03
0.108E+02 -.186E+02 0.164E+02 -.138E+02 0.204E+02 -.212E+02 0.299E+01 -.180E+01 0.483E+01 0.159E-03 0.343E-03 -.775E-03
-----------------------------------------------------------------------------------------------
0.112E+02 0.395E+01 0.595E+02 0.588E-12 0.757E-12 0.210E-11 -.113E+02 -.399E+01 -.595E+02 0.345E-01 0.353E-02 0.438E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.62676 6.00023 11.89206 -0.000308 0.004760 0.000891
0.31318 6.71059 12.49384 -0.001553 -0.005457 0.001857
0.39720 7.98063 11.90485 0.012230 0.002404 0.004887
12.78968 8.08484 10.87133 -0.000921 0.004532 -0.003290
1.31699 8.93074 12.33320 0.003501 0.005863 0.001954
2.12638 8.52801 13.38916 -0.000169 0.004545 -0.001046
2.05152 7.25127 0.49352 0.001535 -0.009471 0.006239
1.14967 6.29025 0.05193 0.007022 0.008989 0.005233
2.89456 7.23658 1.71635 -0.001591 0.002632 0.006253
3.01553 9.36906 0.75499 0.001606 0.012297 -0.002871
3.65384 9.14732 3.12748 0.006983 0.004185 -0.000736
4.59574 10.16543 3.26276 -0.001146 -0.000063 0.003668
4.68773 10.88169 4.45750 -0.005745 -0.004154 0.011711
3.83248 10.55791 5.50904 -0.013123 -0.010011 -0.002091
2.89209 9.52696 5.38047 0.014170 0.011823 -0.013266
2.80340 8.82291 4.19355 -0.006965 -0.001222 0.010414
4.48676 12.35905 7.02768 -0.004352 -0.005259 -0.000232
5.87494 12.45863 7.06946 -0.003290 0.006371 -0.000094
6.45335 0.04892 7.64832 -0.005826 -0.001804 -0.003029
5.63929 1.05656 8.16761 0.012657 0.009454 0.015163
4.24727 0.96419 8.08173 0.009127 0.010568 0.003558
3.67616 13.38112 7.50789 -0.005686 0.015586 0.001596
7.17679 2.08256 9.87938 0.009811 0.000369 0.010703
7.30098 3.45770 10.43721 -0.009468 -0.010991 -0.012201
6.35581 4.27193 9.80567 -0.002228 0.020381 0.005496
5.67433 3.46996 8.76806 0.001545 0.010672 0.002843
6.16059 5.60925 10.13637 -0.000289 -0.004734 -0.006674
7.02959 6.09700 11.10385 0.014891 0.007195 0.013841
7.99685 5.29131 11.71012 0.003379 -0.013077 0.002047
8.15602 3.94023 11.42170 -0.001742 0.019504 0.009342
8.85379 6.15157 12.55529 -0.005118 -0.008662 -0.014822
7.23061 7.49467 11.56931 -0.010632 0.001316 -0.013755
9.28322 8.60934 12.52557 -0.004061 0.006501 -0.008940
10.26897 8.56378 0.04659 -0.000249 -0.014295 0.003164
11.25677 9.53857 0.08241 -0.005488 0.008995 -0.000001
11.23991 10.58296 12.63205 0.022054 0.005847 -0.000031
10.22292 10.67260 11.68230 0.003975 0.006230 0.000503
9.24627 9.68443 11.62290 0.004750 -0.007354 -0.003786
12.58747 12.02809 0.41725 0.007898 0.006596 0.001551
0.45525 12.15260 0.79867 -0.004447 -0.003123 -0.000164
0.76908 12.54988 2.10404 0.006496 0.003858 -0.007824
13.20633 12.85593 2.99007 -0.000211 0.001907 0.008209
11.87411 12.83805 2.55475 -0.000992 0.003002 -0.003549
11.55938 12.41107 1.28098 -0.005369 -0.001497 -0.005260
12.54880 12.37911 5.28450 -0.011873 -0.009452 -0.014087
12.60104 13.09773 6.56275 -0.002199 -0.002943 -0.006347
0.18633 0.47704 6.49614 0.008585 0.001736 0.005296
0.67251 0.52343 5.07283 -0.002307 -0.004947 0.002966
0.60562 1.16921 7.62914 0.008866 0.011984 -0.006821
13.30417 0.97076 8.77714 0.000194 -0.005141 0.005722
12.13923 0.20911 8.75376 -0.010891 -0.007103 -0.006161
11.77497 12.96139 7.66658 0.010883 0.009272 0.003199
11.44468 0.31644 10.04883 -0.021219 -0.006083 0.006128
0.03676 1.49650 10.19083 0.004770 0.015526 0.003321
11.90640 1.48626 12.20516 0.006410 0.001754 -0.010917
10.55577 1.50180 12.60092 0.001149 -0.003046 -0.000068
10.18971 1.94975 0.39853 -0.002802 0.005072 0.008759
11.16072 2.41441 1.28748 -0.007583 -0.003316 -0.009332
12.50693 2.37335 0.91611 -0.001505 0.005812 0.014583
12.88075 1.90141 13.13167 0.001935 0.000630 0.006700
9.76475 3.41453 3.04745 -0.003187 0.001828 -0.007024
8.81455 4.06265 2.25055 0.000726 -0.003455 0.000128
7.75157 4.74585 2.84866 -0.001291 0.001505 -0.003269
7.62707 4.78542 4.23589 -0.018533 0.011059 0.006189
8.57282 4.12103 5.02964 -0.006366 0.004588 -0.007251
9.63005 3.43596 4.44398 -0.003264 -0.000983 0.006350
5.39174 5.41220 5.40520 0.000331 -0.007564 -0.011847
5.11435 6.55403 6.35185 -0.002002 -0.001111 -0.004655
6.22445 7.40718 6.34268 -0.000017 0.011009 0.007576
7.17368 6.91381 5.32247 0.012013 -0.007530 -0.015989
6.36794 8.49223 7.20416 -0.010274 -0.010885 -0.002077
5.29609 8.70386 8.05917 -0.018585 0.014702 0.019650
4.14261 7.91795 8.02247 0.007763 -0.017305 -0.017776
4.01972 6.81000 7.17923 -0.004817 0.009707 0.007794
3.13983 8.54516 8.93109 -0.025420 -0.019327 -0.000462
5.09469 9.80985 9.02585 0.011939 -0.012471 -0.014260
3.03417 10.84062 9.99775 0.002167 0.008796 0.010589
1.66975 10.99828 9.72981 -0.005480 -0.017675 -0.007647
1.00484 12.17052 10.08070 0.017841 -0.004406 0.004598
1.71274 13.24866 10.61975 -0.022999 0.014094 0.004027
3.04286 13.04893 11.00373 0.005822 -0.006185 -0.000536
3.69642 11.84988 10.71924 -0.003701 -0.012096 -0.003275
1.51283 3.62721 10.01446 -0.014489 -0.004908 -0.018205
0.10471 3.07190 10.19034 0.012712 -0.005939 0.000443
12.57340 3.60984 9.21444 -0.004189 0.005112 -0.011682
12.96396 4.32262 8.13167 -0.006747 -0.002083 -0.001538
0.90046 4.53593 7.83668 0.001732 -0.003120 -0.000589
1.86507 4.17592 8.71375 -0.004276 -0.003739 -0.019000
11.08075 5.89867 7.93726 -0.002020 0.002424 0.003950
10.87217 7.02767 7.02494 0.001771 -0.008930 -0.002333
11.51126 6.74294 5.80918 -0.007324 0.005265 -0.002142
12.29140 5.49275 5.98822 -0.010021 -0.000083 0.013862
11.38518 7.57190 4.69690 0.001135 -0.003943 -0.006379
10.62980 8.71950 4.91606 -0.000905 -0.004043 0.008949
10.10998 9.04921 6.16988 -0.003416 0.007504 -0.010604
10.19074 8.21096 7.26984 -0.001747 -0.001664 -0.003536
9.33270 10.29798 6.04805 -0.016971 0.015394 0.025452
10.09732 9.70639 3.93992 0.000083 -0.002448 0.009396
8.61969 11.73901 4.16775 0.010295 -0.004666 0.008803
7.82739 11.63483 3.02077 -0.001250 -0.003040 -0.006619
7.04851 12.71477 2.60372 0.007828 0.009391 0.011537
7.06540 0.36595 3.34707 -0.011623 -0.004755 -0.015350
7.90094 0.48224 4.46385 0.013184 -0.000150 0.006800
8.67839 12.95023 4.86958 -0.014213 -0.005430 -0.019299
5.61280 1.72967 1.95373 -0.003666 0.011004 0.011884
4.43440 2.47141 2.07905 0.011906 -0.008316 0.006449
3.77093 2.87976 0.92509 -0.011467 0.007695 0.012686
4.26339 2.54398 13.13151 0.005898 -0.003882 -0.003343
5.43936 1.80107 13.03047 0.001372 -0.003856 -0.000154
6.13360 1.39992 0.70068 0.013471 -0.013185 -0.002465
12.08476 6.88502 10.96970 -0.004962 -0.022733 0.004176
3.39316 8.55734 1.85987 -0.007267 -0.003367 -0.004518
6.19608 2.16745 8.85679 0.001413 -0.008609 -0.006163
8.42455 7.48823 12.33382 0.000383 0.004186 -0.003831
13.38320 13.07239 4.38830 0.001044 -0.002432 0.009391
12.26587 1.06887 10.88899 0.000350 -0.008968 -0.009994
6.70489 5.66349 4.89882 -0.006263 0.001315 0.004028
3.73804 9.71599 9.46323 0.001837 0.001308 0.001073
12.04184 5.06054 7.33633 0.012310 -0.007997 0.001884
9.30622 10.61435 4.68623 -0.003709 0.001843 -0.004276
3.80626 11.18418 6.72976 -0.001694 -0.005771 -0.000039
12.21169 4.87479 12.13789 -0.002072 -0.003336 0.003487
12.54072 8.98672 10.08378 -0.000132 -0.003332 -0.000142
3.08958 6.31646 2.49588 0.002499 0.003414 -0.000011
3.32146 10.54122 0.60274 0.003794 -0.006989 0.000888
12.26627 11.53047 12.63200 -0.001724 -0.004932 -0.014164
7.74582 1.06589 10.23779 -0.005386 -0.001301 0.004637
4.83077 3.84515 7.96506 -0.000853 0.005990 -0.006419
9.77050 5.79462 13.27790 0.004310 0.004149 0.005785
6.52889 8.46703 11.33442 -0.001456 0.010551 -0.000283
10.91060 2.79715 2.59763 0.012258 -0.005766 -0.003948
11.93893 11.34541 5.04500 0.004830 0.006267 0.001814
1.50690 1.25373 4.57050 0.007310 0.006051 -0.001339
10.33929 13.38303 10.30343 0.006757 0.007848 -0.003360
2.29840 3.67613 10.96708 0.015986 -0.004616 0.017303
1.21547 1.00045 10.83064 0.007396 -0.000340 0.005261
4.69177 4.46505 5.11362 -0.006770 -0.002066 -0.001947
8.17632 7.46794 4.89266 -0.002749 0.001430 0.000919
2.00239 8.14228 9.14780 0.018275 0.007875 -0.003240
5.90465 10.65504 9.35791 0.002013 0.008674 0.006598
6.25689 1.45045 3.14701 -0.000279 0.015041 0.003666
10.53325 5.69202 9.01926 0.000720 -0.000165 -0.000770
13.03054 4.92481 5.20398 0.004371 -0.006138 -0.011061
8.77792 10.91507 6.95482 0.011755 -0.013624 -0.018685
10.24073 9.72910 2.73243 0.000715 -0.000852 -0.006864
1.35834 9.93413 11.91414 0.000065 -0.006989 0.000453
1.05565 5.30884 0.51752 -0.001371 -0.002512 0.001237
5.23444 10.42588 2.42151 -0.000726 -0.000337 -0.002913
5.40490 11.69491 4.55111 0.004286 0.004592 -0.002462
2.21228 9.31803 6.20698 0.003214 0.007419 0.002886
2.05568 8.03789 4.08083 0.001564 0.009146 0.003782
6.51917 11.65198 6.72790 0.008247 -0.007512 0.000313
7.53630 0.10551 7.74503 0.003685 0.000221 0.005093
3.62262 1.74742 8.50487 -0.004205 -0.003520 0.000837
2.59862 13.23935 7.49374 -0.003619 -0.003542 -0.001473
5.41033 6.22844 9.64702 0.003734 0.005578 -0.002931
8.92439 3.33148 11.89787 0.003294 -0.002676 0.004854
10.28020 7.76163 0.77678 -0.001378 0.006563 0.001119
12.01825 9.50367 0.85978 0.002471 0.002515 0.002440
10.18868 11.51403 10.99314 0.007266 0.002176 -0.005163
8.45820 9.76179 10.87506 -0.000449 0.000325 -0.004169
1.25442 11.88688 0.10685 0.001374 0.001411 -0.001485
1.80951 12.57857 2.42870 0.007066 -0.001321 0.000360
11.07515 13.13493 3.23365 -0.001196 0.000054 0.001901
10.52105 12.34627 0.95820 0.007356 0.003589 -0.000113
1.47189 1.82872 7.59723 -0.002458 -0.006364 0.003584
10.91249 12.29382 7.69891 -0.011712 -0.007116 0.000969
9.78860 1.13128 11.92326 0.000533 -0.000411 0.000345
9.14088 1.91439 0.69234 0.000339 0.000504 -0.003543
13.26576 2.68918 1.63389 -0.001489 0.000500 0.001232
0.46858 1.85785 12.87926 0.000291 -0.000721 0.002201
8.93996 4.10059 1.17192 0.000313 0.000566 -0.006668
7.03335 5.28361 2.22785 -0.001321 -0.001578 -0.000486
8.48726 4.16644 6.11766 -0.001604 -0.000765 0.002264
10.38100 2.93008 5.05245 0.006585 -0.002812 0.001469
7.24123 9.14355 7.21176 0.009397 0.005626 0.000728
3.12422 6.19247 7.16415 0.000193 -0.002827 -0.004255
1.09136 10.19693 9.27666 -0.000921 0.000268 -0.001322
13.40638 12.19791 9.92187 -0.013940 -0.001480 -0.001873
3.57584 0.31174 11.51684 -0.003102 0.003033 0.001178
4.73667 11.72846 11.00836 0.000487 0.001174 0.001552
13.26191 3.37936 11.20370 0.000181 -0.005201 0.001507
11.51772 3.45167 9.43066 -0.002187 0.000686 0.002108
1.16587 5.01735 6.89492 -0.000908 -0.008309 0.003051
2.91742 4.38120 8.52050 0.003310 -0.005853 -0.001985
11.81519 7.32408 3.72579 -0.003403 -0.004972 0.002449
9.74278 8.45499 8.23339 -0.000853 -0.001452 0.003283
7.79625 10.69577 2.46893 -0.001256 -0.002663 -0.000841
6.39561 12.60564 1.73942 -0.002731 -0.000872 -0.004864
7.89870 1.42027 5.01530 -0.004772 0.003050 -0.000927
9.30619 13.03757 5.75334 0.008404 0.005332 0.016440
4.07081 2.73248 3.07388 0.006570 0.002286 0.006054
2.86036 3.47387 1.01868 -0.002665 -0.000082 0.006778
5.83553 1.51580 12.05572 -0.004770 -0.007082 -0.003163
7.06449 0.84189 0.60570 -0.007397 0.004632 0.000930
11.30473 6.62431 10.35750 -0.002261 -0.001167 -0.000987
3.72843 2.86523 12.24011 -0.007350 -0.000586 0.000162
-----------------------------------------------------------------------------------
total drift: -0.032124 -0.032946 0.038252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.6506101429 eV
energy without entropy= -1428.6985108972 energy(sigma->0) = -1428.66657706
d Force = 0.1049333E-03[ 0.532E-04, 0.157E-03] d Energy = 0.1178096E-03-0.129E-04
d Force = 0.2833710E+00[ 0.283E+00, 0.283E+00] d Ewald = 0.2833709E+00 0.509E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.453 0.093 2.244
2 0.700 1.506 0.037 2.244
3 0.700 1.498 0.037 2.234
4 0.696 1.443 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 1.506 0.037 2.243
8 0.696 1.489 0.033 2.218
9 0.697 1.443 0.091 2.231
10 0.698 1.441 0.090 2.230
11 0.682 1.490 0.047 2.219
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 2.237
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 1.495 0.032 2.222
20 0.683 1.489 0.046 2.218
21 0.697 1.502 0.033 2.232
22 0.699 1.513 0.033 2.245
23 0.698 1.444 0.091 2.233
24 0.700 1.506 0.038 2.243
25 0.700 1.511 0.038 2.249
26 0.698 1.452 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 1.510 0.038 2.249
30 0.697 1.491 0.033 2.221
31 0.698 1.447 0.091 2.236
32 0.696 1.443 0.090 2.230
33 0.682 1.480 0.046 2.208
34 0.697 1.502 0.033 2.231
35 0.697 1.509 0.033 2.239
36 0.689 1.453 0.054 2.196
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 1.499 0.031 2.225
41 0.695 1.489 0.032 2.216
42 0.682 1.485 0.046 2.213
43 0.699 1.501 0.033 2.233
44 0.698 1.512 0.033 2.242
45 0.700 1.455 0.092 2.247
46 0.701 1.520 0.039 2.260
47 0.698 1.498 0.037 2.232
48 0.695 1.434 0.090 2.219
49 0.694 1.491 0.033 2.218
50 0.698 1.494 0.037 2.229
51 0.703 1.519 0.039 2.261
52 0.697 1.496 0.033 2.226
53 0.696 1.458 0.092 2.247
54 0.657 1.364 0.059 2.079
55 0.680 1.472 0.045 2.197
56 0.694 1.496 0.032 2.222
57 0.693 1.506 0.032 2.231
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 2.228
63 0.697 1.487 0.033 2.216
64 0.680 1.482 0.046 2.207
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 2.225
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 2.224
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 1.477 0.045 2.203
78 0.696 1.502 0.033 2.231
79 0.694 1.510 0.033 2.237
80 0.685 1.444 0.053 2.182
81 0.695 1.501 0.032 2.227
82 0.695 1.490 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 1.482 0.047 2.212
87 0.702 1.480 0.033 2.215
88 0.704 1.502 0.031 2.237
89 0.699 1.443 0.090 2.233
90 0.700 1.517 0.038 2.256
91 0.698 1.505 0.037 2.239
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 2.239
95 0.703 1.512 0.038 2.253
96 0.697 1.496 0.033 2.226
97 0.698 1.449 0.091 2.238
98 0.699 1.442 0.092 2.233
99 0.682 1.492 0.047 2.220
100 0.695 1.493 0.033 2.221
101 0.691 1.505 0.032 2.228
102 0.687 1.454 0.057 2.198
103 0.697 1.510 0.032 2.239
104 0.696 1.501 0.033 2.230
105 0.688 1.452 0.055 2.194
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 0.695 1.492 0.033 2.220
110 0.693 1.508 0.032 2.233
111 0.973 2.267 0.027 3.267
112 0.967 2.229 0.032 3.228
113 0.966 2.236 0.032 3.235
114 0.965 2.225 0.031 3.222
115 0.966 2.232 0.032 3.230
116 0.960 2.217 0.030 3.208
117 0.965 2.232 0.032 3.228
118 0.963 2.219 0.031 3.213
119 0.966 2.227 0.031 3.224
120 0.966 2.243 0.033 3.241
121 1.244 2.932 0.022 4.198
122 1.277 2.880 0.023 4.180
123 1.276 2.877 0.023 4.176
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 2.882 0.024 4.184
129 1.280 2.876 0.024 4.181
130 1.279 2.874 0.024 4.177
131 1.244 2.922 0.021 4.188
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.174
134 1.277 2.885 0.023 4.185
135 1.278 2.868 0.022 4.167
136 1.250 2.902 0.019 4.171
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 4.195
142 1.273 2.889 0.023 4.185
143 1.281 2.870 0.024 4.175
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 0.167
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 0.165
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 0.166
173 0.164 0.002 0.000 0.166
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 0.165 0.002 0.000 0.168
194 0.166 0.002 0.000 0.169
195 0.165 0.002 0.000 0.167
196 0.152 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.35 257.76 6.08 390.18
total amount of memory used by VASP MPI-rank0 691458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25578. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 327014. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7324.434
User time (sec): 7310.420
System time (sec): 14.014
Elapsed time (sec): 7323.441
Maximum memory used (kb): 1567772.
Average memory used (kb): N/A
Minor page faults: 2973002
Major page faults: 0
Voluntary context switches: 73114