Stage_1/0.005_-e3 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 19:38:02
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 1.22 111 1.39 2 1.48
2 0.022 0.497 0.925- 8 1.39 3 1.40 1 1.48
3 0.029 0.591 0.882- 5 1.39 2 1.40 4 1.49
4 0.948 0.600 0.806- 123 1.22 111 1.40 3 1.49
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 1.40 10 1.48
7 0.152 0.535 0.034- 8 1.39 6 1.40 9 1.48
8 0.084 0.464 0.001- 147 1.09 2 1.39 7 1.39
9 0.215 0.532 0.124- 124 1.22 112 1.42 7 1.48
10 0.224 0.692 0.055- 125 1.22 112 1.42 6 1.48
11 0.272 0.673 0.231- 12 1.39 16 1.40 112 1.42
12 0.341 0.749 0.241- 148 1.08 13 1.39 11 1.39
13 0.347 0.802 0.330- 149 1.09 14 1.39 12 1.39
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- 22 1.39 121 1.39 18 1.39
18 0.435 0.918 0.523- 152 1.09 17 1.39 19 1.39
19 0.478 0.002 0.566- 153 1.09 18 1.39 20 1.39
20 0.418 0.077 0.605- 19 1.39 21 1.40 113 1.42
21 0.314 0.070 0.599- 154 1.09 22 1.38 20 1.40
22 0.272 0.987 0.557- 155 1.09 21 1.38 17 1.39
23 0.533 0.153 0.731- 127 1.22 113 1.42 24 1.49
24 0.542 0.255 0.773- 30 1.39 25 1.40 23 1.49
25 0.471 0.315 0.728- 27 1.39 24 1.40 26 1.47
26 0.420 0.256 0.651- 128 1.22 113 1.41 25 1.47
27 0.455 0.414 0.754- 156 1.09 28 1.39 25 1.39
28 0.520 0.450 0.826- 27 1.39 29 1.40 32 1.49
29 0.593 0.390 0.869- 30 1.39 28 1.40 31 1.48
30 0.606 0.290 0.846- 157 1.09 24 1.39 29 1.39
31 0.656 0.453 0.933- 129 1.22 114 1.42 29 1.48
32 0.534 0.553 0.862- 130 1.22 114 1.42 28 1.49
33 0.688 0.636 0.932- 34 1.40 38 1.40 114 1.43
34 0.762 0.631 0.004- 158 1.08 35 1.39 33 1.40
35 0.836 0.703 0.006- 159 1.09 34 1.39 36 1.39
36 0.833 0.782 0.939- 35 1.39 37 1.39 126 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 1.40
39 0.934 0.889 0.032- 126 1.38 44 1.39 40 1.40
40 0.033 0.899 0.059- 162 1.09 41 1.39 39 1.40
41 0.057 0.928 0.156- 163 1.09 42 1.39 40 1.39
42 0.981 0.950 0.222- 41 1.39 43 1.40 115 1.42
43 0.881 0.948 0.191- 164 1.09 44 1.37 42 1.40
44 0.858 0.917 0.096- 165 1.09 43 1.37 39 1.39
45 0.932 0.914 0.393- 132 1.22 115 1.40 46 1.46
46 0.936 0.967 0.488- 52 1.38 47 1.40 45 1.46
47 0.014 0.036 0.483- 49 1.39 46 1.40 48 1.50
48 0.050 0.040 0.377- 133 1.22 115 1.42 47 1.50
49 0.045 0.087 0.567- 166 1.09 47 1.39 50 1.39
50 0.989 0.072 0.652- 51 1.39 49 1.39 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 1.38 51 1.39
53 0.851 0.023 0.747- 134 1.23 116 1.39 51 1.47
54 0.004 0.111 0.757- 136 1.43 116 1.48 50 1.52 84 1.58
55 0.885 0.109 0.907- 60 1.40 56 1.41 116 1.42
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 1.39
58 0.830 0.178 0.097- 131 1.38 57 1.39 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 1.40
61 0.727 0.251 0.227- 131 1.38 66 1.40 62 1.40
62 0.656 0.299 0.168- 172 1.08 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 1.43
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 1.21 117 1.43 68 1.51
68 0.381 0.484 0.472- 74 1.39 69 1.40 67 1.51
69 0.464 0.547 0.471- 71 1.39 68 1.40 70 1.48
70 0.534 0.511 0.395- 138 1.22 117 1.40 69 1.48
71 0.475 0.627 0.535- 176 1.09 72 1.38 69 1.39
72 0.395 0.643 0.599- 71 1.38 73 1.40 76 1.48
73 0.309 0.585 0.596- 74 1.39 72 1.40 75 1.49
74 0.300 0.503 0.533- 177 1.09 68 1.39 73 1.39
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 1.48
77 0.227 0.801 0.744- 78 1.40 82 1.40 118 1.43
78 0.126 0.812 0.723- 178 1.09 79 1.39 77 1.40
79 0.076 0.899 0.750- 179 1.08 78 1.39 80 1.40
80 0.129 0.979 0.790- 79 1.40 136 1.40 81 1.40
81 0.227 0.965 0.818- 180 1.09 82 1.39 80 1.40
82 0.276 0.876 0.797- 181 1.09 81 1.39 77 1.40
83 0.111 0.271 0.747- 135 1.23 88 1.45 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 1.35 84 1.50
86 0.963 0.320 0.604- 85 1.35 119 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 1.45
89 0.822 0.436 0.589- 142 1.23 119 1.41 90 1.46
90 0.807 0.519 0.521- 96 1.39 91 1.40 89 1.46
91 0.855 0.498 0.431- 93 1.39 90 1.40 92 1.48
92 0.913 0.406 0.445- 143 1.22 119 1.43 91 1.48
93 0.846 0.560 0.348- 186 1.09 91 1.39 94 1.39
94 0.789 0.645 0.364- 95 1.39 93 1.39 98 1.48
95 0.751 0.669 0.457- 96 1.38 94 1.39 97 1.47
96 0.756 0.607 0.539- 187 1.09 95 1.38 90 1.39
97 0.693 0.762 0.448- 144 1.23 120 1.39 95 1.47
98 0.750 0.718 0.291- 145 1.21 120 1.41 94 1.48
99 0.640 0.868 0.308- 100 1.39 104 1.40 120 1.41
100 0.581 0.860 0.223- 188 1.09 99 1.39 101 1.39
101 0.522 0.939 0.192- 189 1.09 100 1.39 102 1.40
102 0.522 0.027 0.248- 141 1.37 103 1.39 101 1.40
103 0.584 0.037 0.330- 190 1.09 104 1.38 102 1.39
104 0.643 0.958 0.360- 191 1.08 103 1.38 99 1.40
105 0.414 0.128 0.144- 141 1.38 110 1.39 106 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 1.39
108 0.318 0.189 0.972- 197 1.08 107 1.39 109 1.39
109 0.406 0.135 0.966- 194 1.09 110 1.39 108 1.39
110 0.455 0.105 0.052- 195 1.09 109 1.39 105 1.39
111 0.895 0.511 0.813- 196 1.02 1 1.39 4 1.40
112 0.252 0.630 0.136- 11 1.42 10 1.42 9 1.42
113 0.459 0.160 0.656- 26 1.41 23 1.42 20 1.42
114 0.624 0.552 0.918- 32 1.42 31 1.42 33 1.43
115 0.994 0.966 0.326- 45 1.40 42 1.42 48 1.42
116 0.912 0.078 0.809- 53 1.39 55 1.42 54 1.48
117 0.499 0.418 0.363- 70 1.40 67 1.43 64 1.43
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 1.43
120 0.691 0.785 0.346- 97 1.39 99 1.41 98 1.41
121 0.281 0.824 0.499- 14 1.37 17 1.39
122 0.904 0.362 0.899- 1 1.22
123 0.930 0.667 0.748- 4 1.22
124 0.230 0.463 0.181- 9 1.22
125 0.247 0.779 0.045- 10 1.22
126 0.910 0.852 0.938- 39 1.38 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 1.22
131 0.812 0.206 0.194- 61 1.38 58 1.38
132 0.887 0.838 0.375- 45 1.22
133 0.112 0.094 0.340- 48 1.22
134 0.768 0.988 0.765- 53 1.23
135 0.167 0.276 0.819- 83 1.23
136 0.092 0.075 0.805- 80 1.40 54 1.43
137 0.350 0.329 0.380- 67 1.21
138 0.607 0.553 0.362- 70 1.22
139 0.151 0.601 0.679- 75 1.23
140 0.441 0.787 0.697- 76 1.22
141 0.460 0.107 0.234- 102 1.37 105 1.38
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 1.21
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 1.08
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 1.08
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 1.08
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 1.08
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 1.02
197 0.279 0.214 0.906- 108 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 13.4707392100
C/A-ratio = 0.9949999997
Lattice vectors:
A1 = ( 13.4707392100, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.4707392100, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.4033855100)
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 : 2432.1893
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
position of ions in fractional coordinates (direct lattice)
0.935426460 0.444795140 0.880960490
0.022036870 0.496575890 0.925340940
0.028542860 0.591183580 0.882433970
0.948328450 0.599819850 0.805937660
0.097069380 0.661163530 0.914935660
0.157325370 0.630232680 0.992739680
0.151845360 0.534906930 0.034217540
0.084451040 0.464255390 0.000978570
0.215108740 0.532448060 0.124475840
0.223812880 0.691737430 0.055218590
0.271685970 0.673033510 0.230871560
0.340969930 0.749103620 0.241371820
0.347233470 0.801948250 0.330284710
0.283817050 0.777092650 0.408136830
0.214897440 0.699871260 0.398212490
0.208834750 0.647897320 0.309917220
0.331490950 0.910864640 0.520869890
0.434536350 0.918442680 0.523156840
0.477730300 0.002320700 0.565666040
0.417599170 0.077117060 0.604737870
0.314204110 0.070052990 0.599137800
0.271551920 0.986757350 0.556918650
0.533121080 0.153082990 0.730598330
0.541851940 0.254727540 0.773099330
0.470511740 0.315118370 0.727933620
0.419636200 0.256014000 0.650693990
0.455252220 0.413861080 0.754217210
0.520143370 0.449693480 0.825895670
0.592962030 0.389860920 0.869206250
0.605661530 0.290092370 0.846109620
0.656305150 0.453229350 0.932602040
0.534420060 0.553069180 0.861918790
0.687520410 0.635695720 0.932002740
0.762112120 0.631264910 0.004184600
0.835648790 0.703459810 0.006317950
0.833323840 0.781765930 0.938857450
0.756356930 0.789559010 0.870066680
0.683557630 0.716431050 0.866186570
0.933937150 0.888808300 0.031519630
0.033375140 0.898642470 0.059351840
0.057020940 0.928143340 0.156172610
0.980513640 0.950305520 0.222417110
0.881464760 0.948422180 0.190530810
0.857782740 0.916651540 0.096085380
0.932201430 0.914439720 0.392747500
0.936152090 0.967462640 0.487786810
0.014336000 0.035820470 0.482939480
0.050096570 0.039765550 0.377137250
0.045452160 0.087109250 0.567119580
0.988501910 0.071776040 0.652470790
0.902156980 0.015011310 0.650673530
0.875011130 0.956927880 0.569834230
0.850639500 0.022802360 0.746822100
0.003510000 0.110848800 0.757432520
0.885209120 0.109437590 0.906994820
0.785034370 0.110389420 0.936549010
0.757991490 0.143339370 0.030832660
0.830145720 0.177816650 0.096703120
0.929972490 0.175442980 0.068831550
0.957610730 0.140618670 0.975568750
0.726628660 0.251280160 0.227429310
0.656273040 0.299112900 0.167857490
0.577054570 0.349685460 0.211799250
0.567448910 0.352800280 0.314738240
0.637535150 0.303747830 0.374061260
0.716296740 0.252893790 0.331048310
0.401591180 0.399244680 0.401313690
0.381199510 0.483938740 0.471708690
0.463583390 0.547298180 0.470987030
0.533557470 0.511040730 0.394574650
0.474534670 0.627435680 0.535406640
0.395167570 0.642854790 0.599234970
0.309495970 0.584580320 0.596334200
0.300118950 0.502699170 0.533400870
0.235112990 0.630962330 0.663842460
0.380515290 0.724459790 0.671656510
0.227372240 0.800995040 0.743619090
0.126127000 0.812432800 0.723466420
0.076437970 0.899223730 0.749562870
0.128666130 0.979394810 0.789663980
0.227396570 0.964801400 0.818404180
0.276219410 0.875951970 0.797374260
0.110743330 0.270685840 0.746540900
0.006848910 0.227747360 0.757740310
0.932943180 0.266816050 0.684360540
0.962543830 0.319792250 0.604314120
0.067145250 0.336461030 0.583786000
0.138067220 0.310945680 0.650132350
0.822348440 0.435887880 0.588615100
0.806982130 0.519445200 0.520653700
0.854909440 0.498235380 0.430677610
0.913401180 0.405890930 0.444636400
0.845707560 0.559531320 0.347925080
0.789406910 0.644653360 0.363890510
0.750590570 0.669320160 0.456816900
0.756338740 0.607261510 0.538592610
0.692991430 0.761977060 0.447551200
0.749844410 0.717647930 0.291225950
0.639647880 0.868236890 0.307784470
0.580671790 0.859886300 0.222766680
0.521643110 0.939345970 0.192277480
0.521867490 0.027413900 0.247821150
0.584202880 0.036775300 0.330375030
0.643165780 0.958099600 0.360015030
0.414425320 0.128402490 0.144293630
0.326175740 0.182404700 0.152097330
0.278570280 0.212933160 0.065570710
0.317623900 0.189304730 0.972349680
0.405563970 0.134969420 0.966376350
0.455426110 0.105013980 0.051990130
0.895383400 0.511091910 0.812960570
0.252251870 0.630319570 0.136282530
0.459248280 0.159535150 0.655722400
0.623753030 0.552495530 0.917665810
0.993923450 0.966204920 0.326245590
0.911808160 0.078195710 0.809400920
0.498858600 0.418067770 0.363492960
0.279716910 0.717623140 0.703840910
0.894298140 0.373909040 0.544583290
0.691179660 0.785234870 0.346394050
0.280895110 0.823681900 0.498724040
0.903856320 0.361523930 0.899213650
0.930229890 0.667135860 0.747768070
0.230064100 0.463255750 0.181150670
0.246684830 0.778826880 0.044915340
0.909766460 0.851875570 0.938355940
0.576435440 0.077755880 0.755840240
0.356082620 0.283958350 0.592120360
0.724528030 0.426394910 0.985842800
0.481414460 0.625021150 0.846397230
0.811824810 0.205604990 0.194177230
0.886928000 0.837737030 0.374858130
0.111566840 0.094479960 0.339787860
0.768334860 0.988341980 0.765453690
0.167303870 0.276142410 0.818582190
0.091566990 0.075127890 0.804754270
0.349691070 0.328786900 0.379966300
0.607390240 0.552513920 0.361787880
0.150540700 0.601268700 0.679498110
0.440902760 0.786730420 0.696960290
0.460335110 0.106959590 0.233621940
0.781218920 0.420577610 0.668682600
0.969249210 0.364177920 0.387004470
0.651719120 0.807844540 0.514726350
0.760326950 0.719033330 0.201564200
0.100198120 0.735980160 0.884711290
0.077361050 0.391016900 0.034632100
0.388166380 0.769238430 0.179012880
0.399735750 0.862967100 0.337351400
0.164562970 0.683717240 0.459501430
0.153899070 0.589151130 0.301317750
0.482300720 0.858624000 0.497452090
0.558189460 0.006542720 0.572069430
0.267888700 0.128127370 0.630739600
0.191575650 0.976131640 0.556387250
0.398608730 0.459749790 0.719272960
0.663502030 0.244950290 0.880256660
0.763802180 0.571151240 0.057726400
0.893239600 0.700128360 0.062958620
0.753049690 0.852623370 0.819690590
0.623907990 0.723104980 0.811996790
0.092547830 0.879436420 0.007624790
0.134382850 0.930625780 0.179849120
0.822258040 0.970069250 0.241233740
0.780609860 0.911442280 0.072558010
0.109553160 0.136289380 0.564820430
0.810952380 0.907335760 0.572150930
0.728127050 0.082784630 0.886285790
0.680237480 0.140436120 0.052855400
0.986289760 0.199109020 0.121996670
0.036113280 0.137858710 0.956585530
0.665992690 0.301958100 0.087833480
0.523818380 0.389416170 0.165449260
0.630889070 0.307303990 0.454807200
0.771884250 0.215431780 0.376513710
0.539407070 0.675759580 0.536016010
0.233698930 0.456811990 0.532070360
0.083457010 0.752968770 0.689494000
0.997065350 0.900882520 0.737673220
0.266624260 0.024349220 0.856680240
0.353409830 0.867175770 0.819042520
0.982073180 0.249930000 0.832661710
0.854476090 0.254399060 0.699423210
0.087517010 0.371953690 0.513942920
0.216214720 0.326991120 0.636903460
0.878043410 0.541056160 0.276070660
0.722834710 0.625468730 0.609963470
0.579165000 0.790215960 0.181687480
0.472976030 0.930832920 0.128280920
0.583092930 0.106244420 0.371513230
0.689997870 0.965137500 0.425440940
0.297294360 0.200712320 0.225500240
0.210241730 0.256036790 0.071272400
0.436647100 0.114410140 0.894527590
0.524948360 0.064130360 0.046266290
0.837135350 0.492384710 0.767742270
0.279173730 0.213553560 0.905582140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074234976 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074234976 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074608016 0.000000000 0.000000000 1.000000000
Length of vectors
0.074234976 0.074234976 0.074608016
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 = 2696 max aug-charges IRDMAX= 2029
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 110 10 25 52
NGX,Y,Z is equivalent to a cutoff of 8.64, 8.64, 8.68 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.28, 17.28, 17.36 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 21.97 21.86*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. = 12.35 83.32
Fermi-wavevector in a.u.,A,eV,Ry = 1.076741 2.034745 15.774190 1.159370
Thomas-Fermi vector in A = 2.212633
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 : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.93542646 0.44479514 0.88096049
0.02203687 0.49657589 0.92534094
0.02854286 0.59118358 0.88243397
0.94832845 0.59981985 0.80593766
0.09706938 0.66116353 0.91493566
0.15732537 0.63023268 0.99273968
0.15184536 0.53490693 0.03421754
0.08445104 0.46425539 0.00097857
0.21510874 0.53244806 0.12447584
0.22381288 0.69173743 0.05521859
0.27168597 0.67303351 0.23087156
0.34096993 0.74910362 0.24137182
0.34723347 0.80194825 0.33028471
0.28381705 0.77709265 0.40813683
0.21489744 0.69987126 0.39821249
0.20883475 0.64789732 0.30991722
0.33149095 0.91086464 0.52086989
0.43453635 0.91844268 0.52315684
0.47773030 0.00232070 0.56566604
0.41759917 0.07711706 0.60473787
0.31420411 0.07005299 0.59913780
0.27155192 0.98675735 0.55691865
0.53312108 0.15308299 0.73059833
0.54185194 0.25472754 0.77309933
0.47051174 0.31511837 0.72793362
0.41963620 0.25601400 0.65069399
0.45525222 0.41386108 0.75421721
0.52014337 0.44969348 0.82589567
0.59296203 0.38986092 0.86920625
0.60566153 0.29009237 0.84610962
0.65630515 0.45322935 0.93260204
0.53442006 0.55306918 0.86191879
0.68752041 0.63569572 0.93200274
0.76211212 0.63126491 0.00418460
0.83564879 0.70345981 0.00631795
0.83332384 0.78176593 0.93885745
0.75635693 0.78955901 0.87006668
0.68355763 0.71643105 0.86618657
0.93393715 0.88880830 0.03151963
0.03337514 0.89864247 0.05935184
0.05702094 0.92814334 0.15617261
0.98051364 0.95030552 0.22241711
0.88146476 0.94842218 0.19053081
0.85778274 0.91665154 0.09608538
0.93220143 0.91443972 0.39274750
0.93615209 0.96746264 0.48778681
0.01433600 0.03582047 0.48293948
0.05009657 0.03976555 0.37713725
0.04545216 0.08710925 0.56711958
0.98850191 0.07177604 0.65247079
0.90215698 0.01501131 0.65067353
0.87501113 0.95692788 0.56983423
0.85063950 0.02280236 0.74682210
0.00351000 0.11084880 0.75743252
0.88520912 0.10943759 0.90699482
0.78503437 0.11038942 0.93654901
0.75799149 0.14333937 0.03083266
0.83014572 0.17781665 0.09670312
0.92997249 0.17544298 0.06883155
0.95761073 0.14061867 0.97556875
0.72662866 0.25128016 0.22742931
0.65627304 0.29911290 0.16785749
0.57705457 0.34968546 0.21179925
0.56744891 0.35280028 0.31473824
0.63753515 0.30374783 0.37406126
0.71629674 0.25289379 0.33104831
0.40159118 0.39924468 0.40131369
0.38119951 0.48393874 0.47170869
0.46358339 0.54729818 0.47098703
0.53355747 0.51104073 0.39457465
0.47453467 0.62743568 0.53540664
0.39516757 0.64285479 0.59923497
0.30949597 0.58458032 0.59633420
0.30011895 0.50269917 0.53340087
0.23511299 0.63096233 0.66384246
0.38051529 0.72445979 0.67165651
0.22737224 0.80099504 0.74361909
0.12612700 0.81243280 0.72346642
0.07643797 0.89922373 0.74956287
0.12866613 0.97939481 0.78966398
0.22739657 0.96480140 0.81840418
0.27621941 0.87595197 0.79737426
0.11074333 0.27068584 0.74654090
0.00684891 0.22774736 0.75774031
0.93294318 0.26681605 0.68436054
0.96254383 0.31979225 0.60431412
0.06714525 0.33646103 0.58378600
0.13806722 0.31094568 0.65013235
0.82234844 0.43588788 0.58861510
0.80698213 0.51944520 0.52065370
0.85490944 0.49823538 0.43067761
0.91340118 0.40589093 0.44463640
0.84570756 0.55953132 0.34792508
0.78940691 0.64465336 0.36389051
0.75059057 0.66932016 0.45681690
0.75633874 0.60726151 0.53859261
0.69299143 0.76197706 0.44755120
0.74984441 0.71764793 0.29122595
0.63964788 0.86823689 0.30778447
0.58067179 0.85988630 0.22276668
0.52164311 0.93934597 0.19227748
0.52186749 0.02741390 0.24782115
0.58420288 0.03677530 0.33037503
0.64316578 0.95809960 0.36001503
0.41442532 0.12840249 0.14429363
0.32617574 0.18240470 0.15209733
0.27857028 0.21293316 0.06557071
0.31762390 0.18930473 0.97234968
0.40556397 0.13496942 0.96637635
0.45542611 0.10501398 0.05199013
0.89538340 0.51109191 0.81296057
0.25225187 0.63031957 0.13628253
0.45924828 0.15953515 0.65572240
0.62375303 0.55249553 0.91766581
0.99392345 0.96620492 0.32624559
0.91180816 0.07819571 0.80940092
0.49885860 0.41806777 0.36349296
0.27971691 0.71762314 0.70384091
0.89429814 0.37390904 0.54458329
0.69117966 0.78523487 0.34639405
0.28089511 0.82368190 0.49872404
0.90385632 0.36152393 0.89921365
0.93022989 0.66713586 0.74776807
0.23006410 0.46325575 0.18115067
0.24668483 0.77882688 0.04491534
0.90976646 0.85187557 0.93835594
0.57643544 0.07775588 0.75584024
0.35608262 0.28395835 0.59212036
0.72452803 0.42639491 0.98584280
0.48141446 0.62502115 0.84639723
0.81182481 0.20560499 0.19417723
0.88692800 0.83773703 0.37485813
0.11156684 0.09447996 0.33978786
0.76833486 0.98834198 0.76545369
0.16730387 0.27614241 0.81858219
0.09156699 0.07512789 0.80475427
0.34969107 0.32878690 0.37996630
0.60739024 0.55251392 0.36178788
0.15054070 0.60126870 0.67949811
0.44090276 0.78673042 0.69696029
0.46033511 0.10695959 0.23362194
0.78121892 0.42057761 0.66868260
0.96924921 0.36417792 0.38700447
0.65171912 0.80784454 0.51472635
0.76032695 0.71903333 0.20156420
0.10019812 0.73598016 0.88471129
0.07736105 0.39101690 0.03463210
0.38816638 0.76923843 0.17901288
0.39973575 0.86296710 0.33735140
0.16456297 0.68371724 0.45950143
0.15389907 0.58915113 0.30131775
0.48230072 0.85862400 0.49745209
0.55818946 0.00654272 0.57206943
0.26788870 0.12812737 0.63073960
0.19157565 0.97613164 0.55638725
0.39860873 0.45974979 0.71927296
0.66350203 0.24495029 0.88025666
0.76380218 0.57115124 0.05772640
0.89323960 0.70012836 0.06295862
0.75304969 0.85262337 0.81969059
0.62390799 0.72310498 0.81199679
0.09254783 0.87943642 0.00762479
0.13438285 0.93062578 0.17984912
0.82225804 0.97006925 0.24123374
0.78060986 0.91144228 0.07255801
0.10955316 0.13628938 0.56482043
0.81095238 0.90733576 0.57215093
0.72812705 0.08278463 0.88628579
0.68023748 0.14043612 0.05285540
0.98628976 0.19910902 0.12199667
0.03611328 0.13785871 0.95658553
0.66599269 0.30195810 0.08783348
0.52381838 0.38941617 0.16544926
0.63088907 0.30730399 0.45480720
0.77188425 0.21543178 0.37651371
0.53940707 0.67575958 0.53601601
0.23369893 0.45681199 0.53207036
0.08345701 0.75296877 0.68949400
0.99706535 0.90088252 0.73767322
0.26662426 0.02434922 0.85668024
0.35340983 0.86717577 0.81904252
0.98207318 0.24993000 0.83266171
0.85447609 0.25439906 0.69942321
0.08751701 0.37195369 0.51394292
0.21621472 0.32699112 0.63690346
0.87804341 0.54105616 0.27607066
0.72283471 0.62546873 0.60996347
0.57916500 0.79021596 0.18168748
0.47297603 0.93083292 0.12828092
0.58309293 0.10624442 0.37151323
0.68999787 0.96513750 0.42544094
0.29729436 0.20071232 0.22550024
0.21024173 0.25603679 0.07127240
0.43664710 0.11441014 0.89452759
0.52494836 0.06413036 0.04626629
0.83713535 0.49238471 0.76774227
0.27917373 0.21355356 0.90558214
position of ions in cartesian coordinates (Angst):
12.60088589 5.99171933 11.80785307
0.29685293 6.68924431 12.40270135
0.38449342 7.96367983 11.82760269
12.77468524 8.08001677 10.80229315
1.30759630 8.90636149 12.26323537
2.11928903 8.48970007 13.30607264
2.04546924 7.20559176 0.45863088
1.13761794 6.25386329 0.01311615
2.89767374 7.17246896 1.66839767
3.01492494 9.31821452 0.74011605
3.65981085 9.06625889 3.09446052
4.59311701 10.09097951 3.23519955
4.67749152 10.80283574 4.42693330
3.82322546 10.46801243 5.47041527
2.89482737 9.42778322 5.33739552
2.81315846 8.72765583 4.15393998
4.46542814 12.27002002 6.98141994
5.85352585 12.37210182 7.01207281
6.43538028 0.03126154 7.58184000
5.62536951 1.03882380 8.10553480
4.23256162 0.94366556 8.03047491
3.65800510 13.29235093 7.46459536
7.18153504 2.06214104 9.79249107
7.29914617 3.43136826 10.36214836
6.33814094 4.24487738 9.75677493
5.65280981 3.44869783 8.72150240
6.13258393 5.57501468 10.10906402
7.00671569 6.05770359 11.06979806
7.98763687 5.25171478 11.65030646
8.15870852 3.90775866 11.34073342
8.84091552 6.10533438 12.50002467
7.19903326 7.45025069 11.55262982
9.26140814 8.56329126 12.49199202
10.26621362 8.50360498 0.05608781
11.25680692 9.47612365 0.08468192
11.22548813 10.53096497 12.58386834
10.18868695 10.63594351 11.66183913
9.20802657 9.65085584 11.60983252
12.58082379 11.97290482 0.42246975
0.44958781 12.10537836 0.79551559
0.76811421 12.50277688 2.09324170
13.20824354 12.80131783 2.98114227
11.87398190 12.77594785 2.55375790
11.55496759 12.34797384 1.28786939
12.55744235 12.31817899 5.26414615
12.61066067 13.03243692 6.53799466
0.19311652 0.48252821 6.47302403
0.67483783 0.53567135 5.05491595
0.61227419 1.17342599 7.60132236
13.31585144 0.96687632 8.74531753
12.15272140 0.20221344 8.72122816
11.78704674 12.89052591 7.63770786
11.45874287 0.30716464 10.00994451
0.04728229 1.49321528 10.15216006
11.92442120 1.47420523 12.15680123
10.57499327 1.48702709 12.55292743
10.21070569 1.93088727 0.41326203
11.18267650 2.39532172 1.29614920
12.52741689 2.36334663 0.92257580
12.89972441 1.89423743 13.07592405
9.78822518 3.38492950 3.04832272
8.84048297 4.02927187 2.24985865
7.77335162 4.71052164 2.83882700
7.64395628 4.75248057 4.21855797
8.58806974 4.09170780 5.01368727
9.64904658 3.40666629 4.43716812
5.40973005 5.37812097 5.37896210
5.13503919 6.51901256 6.32249342
6.24481095 7.37251105 6.31282073
7.18741353 6.88409640 5.28863615
6.39233279 8.45202242 7.17626160
5.32319928 8.65972923 8.03177731
4.16913950 7.87472904 7.99289718
4.04282411 6.77172942 7.14937749
3.16714577 8.49952900 8.89773641
5.12582224 9.75900890 9.00247113
3.06287215 10.78999529 9.96701334
1.69902392 10.94407037 9.69689933
1.02967596 12.11320836 10.04668011
1.73322788 13.19317207 10.58417075
3.06319989 12.99658805 10.96938673
3.72087964 11.79972055 10.68751460
1.49179452 3.64633836 10.00617548
0.09225988 3.06792529 10.15628549
12.56743428 3.59420943 9.17274815
12.96617691 4.30783800 8.09985512
0.90449615 4.53237879 7.82470881
1.85986751 4.18866816 8.71397452
11.07764137 5.87173196 7.88943510
10.87064582 6.99731082 6.97852226
11.51626211 6.71159887 5.77253804
12.30418909 5.46765087 5.95963308
11.39230599 7.53730049 4.66337398
10.63389462 8.68395729 4.87736479
10.11100982 9.01623732 6.12289302
10.18844192 8.18026143 7.21896438
9.33510683 10.26439426 5.99870127
10.10095850 9.66724811 3.90341368
8.61652978 11.69579272 4.12535391
7.82207825 11.58330410 2.98582769
7.02691830 12.65368459 2.57716919
7.02994086 0.36928550 3.32164241
7.86964464 0.49539048 4.42814389
8.66391849 12.90630985 4.82542024
5.58261541 1.72967646 1.93402315
4.39382833 2.45712614 2.03861915
3.75254759 2.86836707 0.87886950
4.27862872 2.55007465 13.03277761
5.46324647 1.81813786 12.95271477
6.13492636 1.41461594 0.69684376
12.06147627 6.88478583 10.89642392
3.39801916 8.49087055 1.82664729
6.18641381 2.14905640 8.78890011
8.40241440 7.44252320 12.29982862
13.38888359 13.01549450 4.37279541
12.28272993 1.05335402 10.84871256
6.71999410 5.63168190 4.87203627
3.76799355 9.66691417 9.43385105
12.04685702 5.03683117 7.29925978
9.31070095 10.57769415 4.64285299
3.78386477 11.09560407 6.68459057
12.17561277 4.86999458 12.05250721
12.53088425 8.98681319 10.02262371
3.09913349 6.24039740 2.42803227
3.32302701 10.49137379 0.60201762
12.25522672 11.47539364 12.57714641
7.76501148 1.04742918 10.13081812
4.79669611 3.82512888 7.93641745
9.75992814 5.74385463 13.21363110
6.48500864 8.41949691 11.34458837
10.93588030 2.76965120 2.60263227
11.94757579 11.28493706 5.02436803
1.50288781 1.27271490 4.55430768
10.35003853 13.31369706 10.25967090
2.25370680 3.71984239 10.97177266
1.23347504 1.01202821 10.78643172
4.71059721 4.42900259 5.09283480
8.18199552 7.44277093 4.84918243
2.02789451 8.09953385 9.10757512
5.93928610 10.59784032 9.34162745
6.20105422 1.44082474 3.13132493
10.52359634 5.66549130 8.96261067
13.05650334 4.90574579 5.18717011
8.77913830 10.88226312 6.89907570
10.24216606 9.68591047 2.70164268
1.34974274 9.91419680 11.85812648
1.04211053 5.26728669 0.46418739
5.22888808 10.36221028 2.39937864
5.38473604 11.62480475 4.52165087
2.21678485 9.21017663 6.15887481
2.07313424 7.93630123 4.03867796
6.49694722 11.56629998 6.66754214
7.51922465 0.08813527 7.66766711
3.60865882 1.72597039 8.45404602
2.58066562 13.14921476 7.45747280
5.36955425 6.19316952 9.64069277
8.93786281 3.29966148 11.79841936
10.28897997 7.69382940 0.77372919
12.03259770 9.43124655 0.84385866
10.14413599 11.48546706 10.98662898
8.40450182 9.74075861 10.88350601
1.24668768 11.84665867 0.10219800
1.81023633 12.53621718 2.41058709
11.07642362 13.06754988 3.23334882
10.51539185 12.27780126 0.97252298
1.47576205 1.83591870 7.57050597
10.92412802 12.22248340 7.66875948
9.80840960 1.11517016 11.87923012
9.16330169 1.89177835 0.70844130
13.28605214 2.68214568 1.63516840
0.48647258 1.85705873 12.82148463
8.97141384 4.06759882 1.17726599
7.05622079 5.24572367 2.21758021
8.49854213 4.13961191 6.09595623
10.39785143 2.90202533 5.04655840
7.26621197 9.10298107 7.18442922
3.14809734 6.15359519 7.13154415
1.12422762 10.14304593 9.24155389
13.43120731 12.13555349 9.88731855
3.59162587 0.32800199 11.48241552
4.76069165 11.68149865 10.97794264
13.22925169 3.36674185 11.16048590
11.51042457 3.42694339 9.37463892
1.17891882 5.01049116 6.88857509
2.91257211 4.40481210 8.53666261
11.82789379 7.28842643 3.70028148
9.73711787 8.42552615 8.17557554
7.80178067 10.64479312 2.43522734
6.37133675 12.53900751 1.71939862
7.85469280 1.43119087 4.97953504
9.29478136 13.00111556 5.70234893
4.00477479 2.70374332 3.02246665
2.83211152 3.44900483 0.95529145
5.88195921 1.54118916 11.98969814
7.07144246 0.86388336 0.62012492
11.27683198 6.63278602 10.29034562
3.76067651 2.87672431 12.13786653
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 44059
maximum and minimum number of plane-waves per node : 44059 44059
maximum number of plane-waves: 44059
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -21 IYMIN= -21 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 688517. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25841. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 323810. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =140 NGY =140 NGZ =140)
gives a total of 79507 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 2581
Maximum index for augmentation-charges 1796 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
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) : 0.3963864E+04 (-0.2904452E+05)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -20320.62745790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.97852252
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.00316162
eigenvalues EBANDS = -2505.03924581
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3963.86449963 eV
energy without entropy = 3963.86133800 energy(sigma->0) = 3963.86344575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.5027190E+04 (-0.4859277E+04)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -20320.62745790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.97852252
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.03558100
eigenvalues EBANDS = -7532.26162550
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1063.32546068 eV
energy without entropy = -1063.36104168 energy(sigma->0) = -1063.33732101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.4649099E+03 (-0.4602093E+03)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -20320.62745790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.97852252
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06057601
eigenvalues EBANDS = -7997.19654257
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1528.23538274 eV
energy without entropy = -1528.29595875 energy(sigma->0) = -1528.25557474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.1157813E+02 (-0.1153110E+02)
number of electron 692.0000000 magnetization
augmentation part 692.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -20320.62745790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.97852252
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06122500
eigenvalues EBANDS = -8008.77532527
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.81351646 eV
energy without entropy = -1539.87474146 energy(sigma->0) = -1539.83392479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.3819980E+00 (-0.3814318E+00)
number of electron 692.0000054 magnetization
augmentation part 33.1322565 magnetization
Broyden mixing:
rms(total) = 0.63010E+01 rms(broyden)= 0.62941E+01
rms(prec ) = 0.72881E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -20320.62745790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2459.97852252
PAW double counting = 22761.45876686 -22881.43165815
entropy T*S EENTRO = 0.06125313
eigenvalues EBANDS = -8009.15735137
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1540.19551443 eV
energy without entropy = -1540.25676756 energy(sigma->0) = -1540.21593214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.9172764E+02 (-0.1756266E+02)
number of electron 692.0000058 magnetization
augmentation part 29.9416520 magnetization
Broyden mixing:
rms(total) = 0.34309E+01 rms(broyden)= 0.34293E+01
rms(prec ) = 0.38064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
1.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -21275.09088479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2517.33450439
PAW double counting = 36343.74927399 -36478.27698570
entropy T*S EENTRO = 0.05606048
eigenvalues EBANDS = -7005.76225736
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1448.46787849 eV
energy without entropy = -1448.52393897 energy(sigma->0) = -1448.48656532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1826464E+02 (-0.4953108E+01)
number of electron 692.0000053 magnetization
augmentation part 30.0408130 magnetization
Broyden mixing:
rms(total) = 0.15970E+01 rms(broyden)= 0.15966E+01
rms(prec ) = 0.17148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
0.9771 2.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -21815.74054746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2548.10577355
PAW double counting = 50886.34243219 -51024.50689816
entropy T*S EENTRO = 0.05196645
eigenvalues EBANDS = -6473.97837113
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1430.20323407 eV
energy without entropy = -1430.25520052 energy(sigma->0) = -1430.22055622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1772860E+01 (-0.1054300E+01)
number of electron 692.0000051 magnetization
augmentation part 29.6895237 magnetization
Broyden mixing:
rms(total) = 0.58491E+00 rms(broyden)= 0.58462E+00
rms(prec ) = 0.63035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
2.3724 0.9625 1.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22091.75439750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2565.92453829
PAW double counting = 61882.96041296 -62023.38908676
entropy T*S EENTRO = 0.05143057
eigenvalues EBANDS = -6211.74568163
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.43037358 eV
energy without entropy = -1428.48180415 energy(sigma->0) = -1428.44751710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.5109781E-01 (-0.1276108E+00)
number of electron 692.0000052 magnetization
augmentation part 29.4771900 magnetization
Broyden mixing:
rms(total) = 0.19437E+00 rms(broyden)= 0.19409E+00
rms(prec ) = 0.22772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
2.3604 0.9411 0.9411 1.7072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22135.45984901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.38417166
PAW double counting = 65729.31484513 -65869.12822964
entropy T*S EENTRO = 0.05369854
eigenvalues EBANDS = -6172.06632295
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37927577 eV
energy without entropy = -1428.43297431 energy(sigma->0) = -1428.39717528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.1269648E-02 (-0.3381969E-01)
number of electron 692.0000052 magnetization
augmentation part 29.5823205 magnetization
Broyden mixing:
rms(total) = 0.62801E-01 rms(broyden)= 0.62692E-01
rms(prec ) = 0.88774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
2.3015 1.7361 1.0652 0.9973 0.9973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22130.65974185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2568.90066950
PAW double counting = 66250.50982011 -66389.67234679
entropy T*S EENTRO = 0.05207620
eigenvalues EBANDS = -6177.03089379
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.37800612 eV
energy without entropy = -1428.43008233 energy(sigma->0) = -1428.39536486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6898098E-02 (-0.6204022E-02)
number of electron 692.0000052 magnetization
augmentation part 29.5943616 magnetization
Broyden mixing:
rms(total) = 0.34867E-01 rms(broyden)= 0.34818E-01
rms(prec ) = 0.55901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
2.2386 1.9601 1.1135 1.1135 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22136.10684815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.06112234
PAW double counting = 66228.32520157 -66367.44716346
entropy T*S EENTRO = 0.05297117
eigenvalues EBANDS = -6171.79259818
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38490422 eV
energy without entropy = -1428.43787539 energy(sigma->0) = -1428.40256128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.1461031E-02 (-0.9438573E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5864467 magnetization
Broyden mixing:
rms(total) = 0.20743E-01 rms(broyden)= 0.20713E-01
rms(prec ) = 0.36536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
2.2919 2.2919 1.2362 1.2362 0.9955 0.9955 0.7264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22142.35589251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.30923523
PAW double counting = 66223.84751454 -66362.93578740
entropy T*S EENTRO = 0.05133339
eigenvalues EBANDS = -6165.82517899
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38636525 eV
energy without entropy = -1428.43769864 energy(sigma->0) = -1428.40347638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1165662E-02 (-0.4180779E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5834344 magnetization
Broyden mixing:
rms(total) = 0.11522E-01 rms(broyden)= 0.11499E-01
rms(prec ) = 0.20642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
2.5432 2.5432 1.5415 1.0021 1.0021 1.0715 1.0715 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22148.00236709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.51229698
PAW double counting = 66212.52282226 -66351.57571986
entropy T*S EENTRO = 0.05193797
eigenvalues EBANDS = -6160.41658034
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38519959 eV
energy without entropy = -1428.43713756 energy(sigma->0) = -1428.40251225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1626633E-02 (-0.2505199E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5825811 magnetization
Broyden mixing:
rms(total) = 0.63490E-02 rms(broyden)= 0.63402E-02
rms(prec ) = 0.10486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
3.0031 2.5058 1.6227 1.0309 1.0309 1.1447 1.0835 1.0835 0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22151.84387621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.64645310
PAW double counting = 66180.67751315 -66319.72643027
entropy T*S EENTRO = 0.05112780
eigenvalues EBANDS = -6156.71077103
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38357296 eV
energy without entropy = -1428.43470076 energy(sigma->0) = -1428.40061556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.5485827E-03 (-0.1226941E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5831273 magnetization
Broyden mixing:
rms(total) = 0.39079E-02 rms(broyden)= 0.39011E-02
rms(prec ) = 0.61498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
3.5086 2.4261 1.8339 1.3802 1.0100 1.0100 1.0693 0.9595 0.9595 0.6298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22152.99109997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.67789808
PAW double counting = 66164.09638683 -66303.14682433
entropy T*S EENTRO = 0.05072061
eigenvalues EBANDS = -6155.59251608
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38302437 eV
energy without entropy = -1428.43374499 energy(sigma->0) = -1428.39993124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.1705439E-03 (-0.2333343E-04)
number of electron 692.0000052 magnetization
augmentation part 29.5821306 magnetization
Broyden mixing:
rms(total) = 0.24084E-02 rms(broyden)= 0.24055E-02
rms(prec ) = 0.39107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
3.7322 2.2493 2.2493 1.4954 1.0323 1.0323 1.0226 1.0226 0.9899 0.9899
0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22153.46505402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.68978335
PAW double counting = 66159.11832308 -66298.17087074
entropy T*S EENTRO = 0.05049185
eigenvalues EBANDS = -6155.12793784
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38285383 eV
energy without entropy = -1428.43334568 energy(sigma->0) = -1428.39968445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.6741896E-04 (-0.3898823E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5820682 magnetization
Broyden mixing:
rms(total) = 0.12541E-02 rms(broyden)= 0.12526E-02
rms(prec ) = 0.24588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5651
4.1915 2.5092 2.5092 1.5368 1.5368 0.9904 0.9904 1.0190 1.0190 0.9237
0.9237 0.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22153.47844687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.68323125
PAW double counting = 66160.41115727 -66299.46371587
entropy T*S EENTRO = 0.05015252
eigenvalues EBANDS = -6155.10757520
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38278641 eV
energy without entropy = -1428.43293893 energy(sigma->0) = -1428.39950392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.3905025E-04 (-0.1413796E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5820779 magnetization
Broyden mixing:
rms(total) = 0.75242E-03 rms(broyden)= 0.75088E-03
rms(prec ) = 0.16155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
4.5087 2.8198 2.4246 1.7795 1.4689 1.0715 1.0715 0.9867 0.9867 0.9831
0.9805 0.9805 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22153.38538437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.67155967
PAW double counting = 66160.07578772 -66299.12796850
entropy T*S EENTRO = 0.04978269
eigenvalues EBANDS = -6155.18893505
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38274736 eV
energy without entropy = -1428.43253005 energy(sigma->0) = -1428.39934159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1582707E-04 (-0.4790223E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5824194 magnetization
Broyden mixing:
rms(total) = 0.62761E-03 rms(broyden)= 0.62598E-03
rms(prec ) = 0.12187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
4.6779 2.9421 2.4321 1.8068 1.4591 1.1348 1.1348 0.9709 0.9709 0.9600
0.9600 0.9231 0.6272 0.6422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22153.27749838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.66434103
PAW double counting = 66160.92466414 -66299.97626124
entropy T*S EENTRO = 0.04943170
eigenvalues EBANDS = -6155.28981927
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38273153 eV
energy without entropy = -1428.43216323 energy(sigma->0) = -1428.39920877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) : 0.6352398E-05 (-0.2290663E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5824194 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 904.81754328
Ewald energy TEWEN = -6739.50858227
-Hartree energ DENC = -22153.27704320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2569.66456403
PAW double counting = 66162.07899451 -66301.13104198
entropy T*S EENTRO = 0.04924205
eigenvalues EBANDS = -6155.28985108
atomic energy EATOM = 30284.21344948
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1428.38272518 eV
energy without entropy = -1428.43196723 energy(sigma->0) = -1428.39913920
--------------------------------------------------------------------------------------------------------
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 -57.0977 2 -55.1765 3 -55.1964 4 -57.1224 5 -55.0361
6 -55.2398 7 -55.2570 8 -55.1442 9 -57.1848 10 -57.1994
11 -55.2757 12 -54.3609 13 -54.2433 14 -55.8020 15 -54.2959
16 -54.4159 17 -55.6330 18 -54.2119 19 -54.3105 20 -55.3571
21 -54.3654 22 -54.2041 23 -57.3758 24 -55.4852 25 -55.4815
26 -57.4240 27 -55.3872 28 -55.4927 29 -55.4581 30 -55.3058
31 -57.3589 32 -57.4065 33 -55.2737 34 -54.0740 35 -54.0274
36 -55.3846 37 -53.8323 38 -54.0951 39 -55.5313 40 -54.0850
41 -54.2536 42 -55.1985 43 -54.2176 44 -54.0747 45 -57.2592
46 -55.2809 47 -55.3612 48 -57.2542 49 -55.2316 50 -55.4337
51 -55.2031 52 -55.1491 53 -56.8943 54 -57.4502 55 -55.3234
56 -54.1552 57 -54.2451 58 -55.6610 59 -54.1266 60 -54.2227
61 -55.9405 62 -54.3444 63 -54.5197 64 -55.3672 65 -54.6258
66 -54.4736 67 -57.1794 68 -55.3490 69 -55.3503 70 -57.2470
71 -55.1912 72 -55.2936 73 -55.3403 74 -55.2712 75 -57.2835
76 -57.1337 77 -55.2701 78 -54.1324 79 -54.1882 80 -55.7154
81 -54.0958 82 -54.1469 83 -56.4044 84 -54.9777 85 -54.9798
86 -55.9963 87 -55.1335 88 -54.5718 89 -57.8281 90 -55.5429
91 -55.5475 92 -57.6665 93 -55.3555 94 -55.3823 95 -55.3604
96 -55.3443 97 -57.2926 98 -57.2465 99 -55.4030 100 -54.4966
101 -54.3835 102 -55.8135 103 -54.2673 104 -54.4749 105 -55.4042
106 -53.7216 107 -53.7878 108 -53.5865 109 -53.9197 110 -53.9854
111 -70.2287 112 -70.5646 113 -70.8696 114 -70.8282 115 -70.6534
116 -70.5364 117 -70.5619 118 -70.6568 119 -71.1506 120 -70.7570
121 -77.2202 122 -75.7949 123 -75.7796 124 -75.9018 125 -75.9409
126 -76.8290 127 -76.0485 128 -76.1588 129 -76.1114 130 -76.1117
131 -77.2885 132 -76.0485 133 -75.9033 134 -75.4861 135 -75.7259
136 -77.1623 137 -75.8139 138 -75.9898 139 -75.9755 140 -75.8469
141 -77.0882 142 -76.6668 143 -76.3952 144 -76.0123 145 -75.9549
146 -37.9128 147 -38.0686 148 -37.5822 149 -37.5791 150 -37.7167
151 -37.7180 152 -37.4404 153 -37.4617 154 -37.7138 155 -37.6118
156 -38.3745 157 -38.1819 158 -37.2601 159 -37.3914 160 -36.9286
161 -37.2532 162 -37.3072 163 -37.3872 164 -37.5568 165 -37.4089
166 -38.2549 167 -38.0760 168 -37.2239 169 -37.6918 170 -37.3897
171 -37.4082 172 -37.6258 173 -37.7055 174 -38.0353 175 -37.8547
176 -38.1395 177 -38.2291 178 -37.2380 179 -37.6453 180 -37.3399
181 -37.1662 182 -37.8673 183 -38.0772 184 -38.1681 185 -37.7099
186 -38.3162 187 -38.3498 188 -37.6757 189 -37.7258 190 -37.5772
191 -37.8017 192 -36.8636 193 -36.9983 194 -37.3204 195 -37.5398
196 -39.8346 197 -36.7941
E-fermi : -0.3441 XC(G=0): -7.3868 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0088 2.00000
2 -22.6557 2.00000
3 -22.6516 2.00000
4 -22.6438 2.00000
5 -22.6116 2.00000
6 -22.5537 2.00000
7 -22.5531 2.00000
8 -22.5445 2.00000
9 -22.4652 2.00000
10 -22.4292 2.00000
11 -22.3789 2.00000
12 -22.3690 2.00000
13 -22.3182 2.00000
14 -22.2880 2.00000
15 -22.2020 2.00000
16 -22.0778 2.00000
17 -22.0617 2.00000
18 -21.9959 2.00000
19 -21.9020 2.00000
20 -21.8594 2.00000
21 -21.8467 2.00000
22 -21.8311 2.00000
23 -21.7704 2.00000
24 -21.7166 2.00000
25 -21.5093 2.00000
26 -20.2755 2.00000
27 -19.9313 2.00000
28 -19.8743 2.00000
29 -19.8588 2.00000
30 -19.7766 2.00000
31 -19.7387 2.00000
32 -19.7163 2.00000
33 -19.6778 2.00000
34 -19.6272 2.00000
35 -19.3628 2.00000
36 -18.1605 2.00000
37 -18.0813 2.00000
38 -17.9778 2.00000
39 -17.9177 2.00000
40 -17.7302 2.00000
41 -17.2786 2.00000
42 -17.1316 2.00000
43 -17.0904 2.00000
44 -16.9706 2.00000
45 -16.8909 2.00000
46 -16.8310 2.00000
47 -16.7452 2.00000
48 -16.6767 2.00000
49 -16.5734 2.00000
50 -16.3932 2.00000
51 -16.0121 2.00000
52 -15.9315 2.00000
53 -15.8398 2.00000
54 -15.7378 2.00000
55 -15.5932 2.00000
56 -15.3515 2.00000
57 -15.2371 2.00000
58 -15.2259 2.00000
59 -15.0572 2.00000
60 -14.9926 2.00000
61 -14.9699 2.00000
62 -14.7715 2.00000
63 -14.7408 2.00000
64 -14.6986 2.00000
65 -14.3993 2.00000
66 -14.3085 2.00000
67 -14.2700 2.00000
68 -14.1983 2.00000
69 -14.1655 2.00000
70 -14.1518 2.00000
71 -14.0560 2.00000
72 -14.0269 2.00000
73 -13.9811 2.00000
74 -13.9378 2.00000
75 -13.8917 2.00000
76 -13.8329 2.00000
77 -13.6811 2.00000
78 -13.6339 2.00000
79 -13.4583 2.00000
80 -13.3538 2.00000
81 -13.0227 2.00000
82 -12.8964 2.00000
83 -12.8392 2.00000
84 -12.7538 2.00000
85 -12.6320 2.00000
86 -12.5424 2.00000
87 -12.5286 2.00000
88 -12.4846 2.00000
89 -12.4210 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 904.81754 904.81754 904.81754
Ewald -3810.90701 68.28962 -2997.15739 -203.48949 2259.74578 1104.49294
Hartree 5997.20345 9643.85837 6512.17127 -322.51050 1150.41874 198.99743
E(xc) -2774.79242 -2776.70050 -2774.67136 0.97976 5.79129 4.85739
Local -10823.49339-18442.31323-12208.38271 552.34764 -3337.98981 -1224.28898
n-local -1262.98277 -1261.50451 -1262.28726 -8.02159 -0.20877 -5.21195
augment 136.89754 139.15597 140.69370 -0.37414 2.27370 0.25788
Kinetic 11619.71158 11714.04472 11688.03235 -17.75558 -79.66526 -74.32607
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.5454822 -10.3520144 3.2161248 1.1760986 0.3656769 4.7786424
in kB -8.9229341 -6.8192731 2.1185860 0.7747417 0.2408855 3.1478770
external PRESSURE = -4.5412071 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.714E+02 -.898E+01 -.118E+02 0.770E+02 0.917E+01 0.135E+02 -.562E+01 -.190E+00 -.166E+01 0.151E-02 -.154E-02 0.684E-03
0.456E+02 -.286E+02 -.235E+02 -.500E+02 0.302E+02 0.271E+02 0.435E+01 -.156E+01 -.358E+01 -.281E-04 -.329E-03 0.420E-03
0.754E+02 -.214E+01 0.955E+01 -.810E+02 0.175E+01 -.112E+02 0.560E+01 0.383E+00 0.166E+01 -.203E-03 -.311E-03 0.463E-04
-.522E+02 -.368E+02 0.302E+02 0.569E+02 0.404E+02 -.304E+02 -.469E+01 -.362E+01 0.259E+00 0.125E-02 -.449E-03 0.330E-03
0.483E+02 0.328E+02 -.622E+01 -.529E+02 -.364E+02 0.645E+01 0.468E+01 0.362E+01 -.225E+00 -.359E-04 -.302E-03 0.194E-03
0.658E+02 0.177E+02 0.127E+02 -.701E+02 -.199E+02 -.165E+02 0.421E+01 0.218E+01 0.376E+01 -.324E-03 0.210E-03 -.699E-03
0.655E+02 0.124E+02 -.861E+01 -.711E+02 -.127E+02 0.102E+02 0.558E+01 0.238E+00 -.155E+01 -.160E-03 0.223E-03 -.317E-03
-.624E+02 -.324E+02 -.496E+02 0.666E+02 0.341E+02 0.535E+02 -.407E+01 -.169E+01 -.384E+01 0.537E-03 0.760E-03 -.137E-03
-.711E+02 -.851E+01 -.318E+02 0.769E+02 0.827E+01 0.304E+02 -.577E+01 0.230E+00 0.133E+01 0.582E-03 0.175E-03 -.820E-03
0.114E+02 -.713E+01 0.425E+02 -.106E+02 0.745E+01 -.487E+02 -.776E+00 -.313E+00 0.597E+01 -.774E-04 0.582E-03 -.278E-03
0.485E+02 -.339E+02 0.472E+02 -.524E+02 0.367E+02 -.506E+02 0.387E+01 -.285E+01 0.331E+01 -.824E-03 0.105E-02 0.313E-03
-.162E+01 0.145E+02 -.597E+02 0.113E+01 -.143E+02 0.657E+02 0.475E+00 -.237E+00 -.577E+01 -.767E-03 0.299E-03 0.476E-03
-.374E+02 0.289E+02 -.385E+02 0.414E+02 -.316E+02 0.418E+02 -.401E+01 0.269E+01 -.319E+01 -.309E-04 0.144E-03 0.476E-03
-.402E+02 -.252E+02 -.964E+01 0.450E+02 0.288E+02 0.973E+01 -.473E+01 -.360E+01 -.921E-01 -.169E-02 0.383E-03 -.338E-03
0.555E+02 0.320E+02 0.182E+02 -.604E+02 -.354E+02 -.183E+02 0.485E+01 0.338E+01 0.105E+00 0.272E-03 0.112E-02 -.424E-03
0.414E+02 0.310E+02 0.387E+02 -.446E+02 -.355E+02 -.411E+02 0.324E+01 0.446E+01 0.243E+01 0.143E-02 0.213E-04 -.252E-03
0.476E+02 0.297E+02 0.113E+02 -.535E+02 -.298E+02 -.121E+02 0.589E+01 0.396E-01 0.827E+00 0.165E-02 -.557E-03 -.337E-03
-.455E+02 -.331E+02 -.475E+02 0.484E+02 0.374E+02 0.503E+02 -.283E+01 -.429E+01 -.279E+01 -.327E-03 -.120E-02 -.146E-02
-.680E+02 -.706E+01 -.523E+02 0.737E+02 0.640E+01 0.539E+02 -.577E+01 0.665E+00 -.154E+01 -.912E-03 -.461E-03 -.107E-02
0.659E+01 -.261E+02 -.578E+02 -.836E+01 0.278E+02 0.631E+02 0.175E+01 -.168E+01 -.523E+01 0.385E-03 0.664E-03 -.322E-03
0.734E+02 0.118E+02 0.126E+00 -.792E+02 -.126E+02 0.100E+01 0.573E+01 0.805E+00 -.112E+01 0.287E-03 0.312E-03 0.162E-03
-.341E+02 -.273E+02 0.654E+02 0.357E+02 0.298E+02 -.707E+02 -.156E+01 -.252E+01 0.519E+01 0.885E-03 0.781E-03 -.587E-05
-.414E+02 -.187E+02 0.139E+02 0.471E+02 0.198E+02 -.149E+02 -.576E+01 -.111E+01 0.974E+00 0.392E-03 0.313E-03 -.325E-03
-.411E+02 0.217E+02 0.636E+02 0.435E+02 -.231E+02 -.690E+02 -.238E+01 0.138E+01 0.530E+01 0.899E-03 0.154E-03 -.112E-03
0.244E+02 -.180E+02 -.572E+02 -.269E+02 0.194E+02 0.626E+02 0.245E+01 -.141E+01 -.527E+01 -.382E-03 0.146E-03 0.642E-04
0.230E+02 0.498E+02 0.549E+02 -.231E+02 -.549E+02 -.580E+02 0.446E-01 0.506E+01 0.300E+01 -.158E-02 -.821E-03 0.607E-03
0.383E+02 0.215E+02 0.615E+02 -.419E+02 -.222E+02 -.663E+02 0.357E+01 0.633E+00 0.466E+01 -.117E-02 -.146E-02 0.531E-03
-.193E+00 -.464E+02 -.371E+02 0.919E-01 0.515E+02 0.401E+02 0.117E+00 -.509E+01 -.295E+01 -.947E-03 -.454E-03 0.102E-02
-.278E+02 -.340E+02 -.469E+02 0.313E+02 0.345E+02 0.518E+02 -.338E+01 -.502E+00 -.481E+01 -.878E-03 -.371E-03 0.722E-03
0.382E+02 -.160E+02 -.449E+02 -.403E+02 0.174E+02 0.504E+02 0.213E+01 -.138E+01 -.540E+01 -.265E-03 0.552E-03 0.999E-03
0.441E+02 -.294E+02 -.180E+02 -.489E+02 0.325E+02 0.185E+02 0.484E+01 -.308E+01 -.425E+00 -.384E-03 0.121E-02 0.812E-04
-.145E+02 0.261E+02 0.250E+02 0.168E+02 -.277E+02 -.303E+02 -.225E+01 0.153E+01 0.512E+01 -.269E-03 -.485E-03 -.135E-02
-.399E+02 0.358E+02 0.210E+02 0.448E+02 -.388E+02 -.214E+02 -.494E+01 0.293E+01 0.467E+00 -.235E-03 -.433E-03 -.313E-03
0.563E+02 0.228E+01 0.314E+02 -.620E+02 -.414E+01 -.358E+02 0.564E+01 0.186E+01 0.432E+01 0.104E-02 0.236E-03 0.436E-03
0.954E+01 -.184E+02 0.179E+02 -.125E+02 0.203E+02 -.229E+02 0.294E+01 -.186E+01 0.489E+01 -.401E-03 0.949E-04 -.106E-02
-----------------------------------------------------------------------------------------------
0.885E+01 0.497E+01 0.607E+02 0.183E-12 -.181E-12 -.551E-12 -.891E+01 -.501E+01 -.607E+02 0.899E-02 -.160E-01 -.173E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60089 5.99172 11.80785 0.020218 -0.007114 0.022814
0.29685 6.68924 12.40270 -0.035706 -0.007649 -0.033783
0.38449 7.96368 11.82760 -0.011012 -0.001847 -0.002491
12.77469 8.08002 10.80229 0.013551 -0.071581 0.065396
1.30760 8.90636 12.26324 -0.076592 0.040104 -0.103615
2.11929 8.48970 13.30607 0.025578 -0.018498 -0.006565
2.04547 7.20559 0.45863 -0.009427 -0.007814 -0.029584
1.13762 6.25386 0.01312 0.070221 -0.028817 0.076278
2.89767 7.17247 1.66840 0.013162 0.081442 -0.040211
3.01492 9.31821 0.74012 0.017675 -0.018995 -0.029568
3.65981 9.06626 3.09446 0.111791 0.032806 -0.001999
4.59312 10.09098 3.23520 -0.030390 -0.095312 -0.107325
4.67749 10.80284 4.42693 0.071731 0.099278 0.038673
3.82323 10.46801 5.47042 -0.071801 -0.061481 0.013791
2.89483 9.42778 5.33740 0.032284 0.104749 0.135151
2.81316 8.72766 4.15394 -0.062147 -0.099104 -0.040878
4.46543 12.27002 6.98142 0.006861 -0.021609 -0.009600
5.85353 12.37210 7.01207 -0.015133 -0.028740 -0.017319
6.43538 0.03126 7.58184 0.030967 0.002853 0.003481
5.62537 1.03882 8.10553 -0.036306 0.001852 -0.010216
4.23256 0.94367 8.03047 0.028236 0.028050 0.012919
3.65801 13.29235 7.46460 -0.021131 -0.014175 -0.013520
7.18154 2.06214 9.79249 0.005700 0.024516 0.008928
7.29915 3.43137 10.36215 -0.017139 -0.024501 -0.018547
6.33814 4.24488 9.75677 0.000966 0.020390 0.005685
5.65281 3.44870 8.72150 0.061547 -0.042669 0.058456
6.13258 5.57501 10.10906 -0.068998 -0.044757 -0.076745
7.00672 6.05770 11.06980 0.025533 0.026963 0.038810
7.98764 5.25171 11.65031 0.013410 0.002320 0.025192
8.15871 3.90776 11.34073 0.068505 0.043286 0.083655
8.84092 6.10533 12.50002 -0.058677 0.041470 -0.047959
7.19903 7.45025 11.55263 0.012182 0.004664 0.008293
9.26141 8.56329 12.49199 -0.039129 -0.044413 -0.008790
10.26621 8.50360 0.05609 0.083228 0.028203 0.040307
11.25681 9.47612 0.08468 -0.017920 -0.065744 0.022527
11.22549 10.53096 12.58387 0.048242 0.032050 -0.002936
10.18869 10.63594 11.66184 -0.070852 -0.022824 -0.049917
9.20803 9.65086 11.60983 0.014682 0.067267 -0.048999
12.58082 11.97290 0.42247 0.054194 0.001984 -0.014627
0.44959 12.10538 0.79552 -0.044912 -0.042488 -0.156327
0.76811 12.50278 2.09324 0.084686 0.037372 0.098816
13.20824 12.80132 2.98114 -0.040136 0.022780 -0.035164
11.87398 12.77595 2.55376 0.054016 0.057703 0.147918
11.55497 12.34797 1.28787 -0.084857 -0.026215 -0.105264
12.55744 12.31818 5.26415 0.007742 -0.014268 -0.017840
12.61066 13.03244 6.53799 0.056378 0.032938 0.003783
0.19312 0.48253 6.47302 -0.039349 -0.052464 -0.049009
0.67484 0.53567 5.05492 -0.022021 -0.042947 0.005163
0.61227 1.17343 7.60132 0.114386 0.073324 -0.005373
13.31585 0.96688 8.74532 -0.071006 -0.024506 0.042220
12.15272 0.20221 8.72123 0.042575 0.046087 0.012731
11.78705 12.89053 7.63771 -0.107494 -0.085668 -0.002121
11.45874 0.30716 10.00994 -0.009817 0.008115 0.017901
0.04728 1.49322 10.15216 -0.020090 0.032481 0.051163
11.92442 1.47421 12.15680 -0.047883 -0.017115 -0.004025
10.57499 1.48703 12.55293 0.039815 -0.042893 -0.125474
10.21071 1.93089 0.41326 -0.092288 0.028087 0.089818
11.18268 2.39532 1.29615 0.069216 0.009297 -0.007790
12.52742 2.36335 0.92258 -0.044807 0.045382 0.127332
12.89972 1.89424 13.07592 0.081172 -0.028653 -0.080809
9.78823 3.38493 3.04832 0.041221 -0.022188 -0.148138
8.84048 4.02927 2.24986 -0.031141 0.011456 0.002619
7.77335 4.71052 2.83883 0.016948 -0.011276 -0.197591
7.64396 4.75248 4.21856 -0.034247 0.015198 0.156251
8.58807 4.09171 5.01369 0.020171 -0.019320 0.011327
9.64905 3.40667 4.43717 -0.045556 0.017998 0.194401
5.40973 5.37812 5.37896 0.009721 0.006481 -0.000561
5.13504 6.51901 6.32249 0.032506 -0.002408 -0.026225
6.24481 7.37251 6.31282 -0.038274 -0.036139 -0.019832
7.18741 6.88410 5.28864 -0.028379 -0.034631 -0.013611
6.39233 8.45202 7.17626 0.057321 0.047860 0.002834
5.32320 8.65973 8.03178 -0.045651 -0.012886 0.037009
4.16914 7.87473 7.99290 0.017553 0.035694 0.014595
4.04282 6.77173 7.14938 -0.053703 -0.050701 -0.017459
3.16715 8.49953 8.89774 -0.002044 0.027043 0.025108
5.12582 9.75901 9.00247 -0.025212 -0.008505 0.013060
3.06287 10.79000 9.96701 -0.024122 -0.025391 -0.018462
1.69902 10.94407 9.69690 -0.002609 -0.001418 -0.011457
1.02968 12.11321 10.04668 -0.023049 -0.024804 -0.015905
1.73323 13.19317 10.58417 0.005736 0.021414 0.008523
3.06320 12.99659 10.96939 -0.006451 0.003703 0.004125
3.72088 11.79972 10.68751 0.012399 0.031986 0.025524
1.49179 3.64634 10.00618 -0.139815 -0.059107 -0.079898
0.09226 3.06793 10.15629 0.038134 -0.079900 -0.032096
12.56743 3.59421 9.17275 -0.065864 -0.097291 0.104020
12.96618 4.30784 8.09986 0.045007 0.057010 -0.093591
0.90450 4.53238 7.82471 -0.065234 0.015578 -0.041712
1.85987 4.18867 8.71397 0.081137 0.010253 -0.076631
11.07764 5.87173 7.88944 0.065257 0.034054 -0.112243
10.87065 6.99731 6.97852 -0.036103 0.036856 0.107427
11.51626 6.71160 5.77254 0.061946 -0.038538 -0.078744
12.30419 5.46765 5.95963 -0.083751 0.081046 0.028261
11.39231 7.53730 4.66337 -0.038480 0.111206 -0.063323
10.63389 8.68396 4.87736 0.068565 -0.046425 -0.104277
10.11101 9.01624 6.12289 -0.027451 0.062634 0.085725
10.18844 8.18026 7.21896 0.026427 -0.103361 0.067755
9.33511 10.26439 5.99870 0.062700 -0.097957 0.002821
10.10096 9.66725 3.90341 -0.014960 -0.004775 0.222911
8.61653 11.69579 4.12535 0.060429 0.001474 0.050383
7.82208 11.58330 2.98583 -0.076419 -0.003159 -0.102814
7.02692 12.65368 2.57717 0.005488 -0.025525 -0.005569
7.02994 0.36929 3.32164 -0.068739 0.029615 -0.072775
7.86964 0.49539 4.42814 0.078129 -0.007104 0.087329
8.66392 12.90631 4.82542 -0.007753 0.024863 -0.002174
5.58262 1.72968 1.93402 -0.103372 0.048430 0.093921
4.39383 2.45713 2.03862 0.091596 -0.064317 0.082635
3.75255 2.86837 0.87887 -0.120338 0.076117 0.029051
4.27863 2.55007 13.03278 0.103646 -0.064075 -0.130057
5.46325 1.81814 12.95271 -0.101864 0.061832 -0.102216
6.13493 1.41462 0.69684 0.108147 -0.065978 -0.052759
12.06148 6.88479 10.89642 -0.020186 0.022784 -0.018858
3.39802 8.49087 1.82665 0.046946 -0.060841 -0.064288
6.18641 2.14906 8.78890 -0.038551 -0.002551 -0.047908
8.40241 7.44252 12.29983 0.013341 0.022599 0.016740
13.38888 13.01549 4.37280 0.037564 -0.008701 -0.027746
12.28273 1.05335 10.84871 0.011832 0.008621 0.034081
6.71999 5.63168 4.87204 0.027174 -0.049925 -0.018798
3.76799 9.66691 9.43385 -0.044951 0.032259 0.052417
12.04686 5.03683 7.29926 -0.014387 0.007251 -0.015377
9.31070 10.57769 4.64285 -0.000059 0.038054 -0.056589
3.78386 11.09560 6.68459 -0.011191 0.086262 0.192416
12.17561 4.86999 12.05251 -0.002750 -0.033311 0.018360
12.53088 8.98681 10.02262 -0.052605 0.137491 -0.146098
3.09913 6.24040 2.42803 0.052185 -0.126340 0.151838
3.32303 10.49137 0.60202 -0.008041 0.035971 -0.016705
12.25523 11.47539 12.57715 -0.018304 -0.080635 -0.192214
7.76501 1.04743 10.13082 0.034641 -0.034288 0.039729
4.79670 3.82513 7.93642 -0.144569 0.038172 -0.136609
9.75993 5.74385 13.21363 0.139828 -0.032438 0.110428
6.48501 8.41950 11.34459 -0.021774 0.023135 -0.017231
10.93588 2.76965 2.60263 -0.022492 0.059885 0.145556
11.94758 11.28494 5.02437 -0.014509 -0.040447 -0.025134
1.50289 1.27271 4.55431 0.071218 0.052268 -0.069519
10.35004 13.31370 10.25967 -0.048908 -0.017673 0.016692
2.25371 3.71984 10.97177 0.163001 -0.004624 0.274526
1.23348 1.01203 10.78643 0.040589 -0.004214 0.037914
4.71060 4.42900 5.09283 -0.014851 -0.029930 -0.022820
8.18200 7.44277 4.84918 0.063866 0.021939 -0.038875
2.02789 8.09953 9.10758 -0.026033 -0.004223 0.010269
5.93929 10.59784 9.34163 0.011579 0.034663 0.017339
6.20105 1.44082 3.13132 0.058236 -0.025298 0.178975
10.52360 5.66549 8.96261 -0.170579 -0.083456 0.322478
13.05650 4.90575 5.18717 0.133639 -0.084120 -0.189502
8.77914 10.88226 6.89908 -0.114413 0.111563 0.255695
10.24217 9.68591 2.70164 0.060424 0.015178 -0.503133
1.34974 9.91420 11.85813 -0.010079 0.016020 -0.013988
1.04211 5.26729 0.46419 0.009145 -0.035866 0.031859
5.22889 10.36221 2.39938 0.054515 0.003715 -0.103691
5.38474 11.62480 4.52165 -0.002521 -0.006573 0.004687
2.21678 9.21018 6.15887 -0.058095 0.001975 0.100746
2.07313 7.93630 4.03868 -0.006534 0.000550 -0.005671
6.49695 11.56630 6.66754 0.006631 -0.012188 -0.003987
7.51922 0.08814 7.66767 -0.003177 0.002256 0.008983
3.60866 1.72597 8.45405 -0.010170 0.025360 0.016341
2.58067 13.14921 7.45747 -0.002889 0.001264 0.002509
5.36955 6.19317 9.64069 -0.019662 0.008579 -0.021531
8.93786 3.29966 11.79842 0.023133 -0.003049 0.023887
10.28898 7.69383 0.77373 0.016611 -0.051003 0.061110
12.03260 9.43125 0.84386 0.058530 -0.015116 0.065898
10.14414 11.48547 10.98663 -0.012409 0.046459 -0.056952
8.40450 9.74076 10.88351 -0.054718 0.015079 -0.070568
1.24669 11.84666 0.10220 0.037844 -0.027272 -0.069175
1.81024 12.53622 2.41059 0.013922 0.004513 0.023249
11.07642 13.06755 3.23335 -0.027862 0.027418 0.065779
10.51539 12.27780 0.97252 -0.002655 -0.005533 -0.022875
1.47576 1.83592 7.57051 0.007430 0.001960 -0.005148
10.92413 12.22248 7.66876 0.007776 0.006710 0.003902
9.80841 1.11517 11.87923 -0.034495 -0.031043 -0.064010
9.16330 1.89178 0.70844 -0.017760 0.001889 0.017169
13.28605 2.68215 1.63517 0.040467 0.031492 0.081426
0.48647 1.85706 12.82148 0.017060 -0.009137 -0.015530
8.97141 4.06760 1.17727 0.015483 0.005287 -0.188282
7.05622 5.24572 2.21758 -0.024018 0.019138 -0.061479
8.49854 4.13961 6.09596 -0.014909 0.005438 0.188035
10.39785 2.90203 5.04656 0.028690 -0.016395 0.056606
7.26621 9.10298 7.18443 -0.000700 0.002524 0.001350
3.14810 6.15360 7.13154 -0.006862 0.001652 0.000001
1.12423 10.14305 9.24155 -0.017816 -0.024346 -0.014271
13.43121 12.13555 9.88732 -0.012785 -0.003431 -0.004807
3.59163 0.32800 11.48242 0.025523 0.036307 0.021190
4.76069 11.68150 10.97794 0.013709 0.001320 0.009167
13.22925 3.36674 11.16049 -0.020701 0.026874 0.139123
11.51042 3.42694 9.37464 -0.001897 -0.004810 0.012693
1.17892 5.01049 6.88858 0.013932 0.060497 -0.120989
2.91257 4.40481 8.53666 -0.003209 -0.002341 -0.010891
11.82789 7.28843 3.70028 0.051243 -0.020342 -0.153259
9.73712 8.42553 8.17558 -0.058296 0.016768 0.150216
7.80178 10.64479 2.43523 -0.022879 -0.034143 -0.040461
6.37134 12.53901 1.71940 -0.063378 -0.021108 -0.091994
7.85469 1.43119 4.97954 0.016067 0.048728 0.044482
9.29478 13.00112 5.70235 0.073106 0.015135 0.107574
4.00477 2.70374 3.02247 -0.031768 0.025150 0.157114
2.83211 3.44900 0.95529 -0.000956 0.010758 0.007047
5.88196 1.54119 11.98970 0.031165 -0.023660 -0.141931
7.07144 0.86388 0.62012 -0.001855 0.003189 -0.005579
11.27683 6.63279 10.29035 -0.062184 -0.006059 -0.044409
3.76068 2.87672 12.13787 -0.044691 0.018753 -0.129009
-----------------------------------------------------------------------------------
total drift: -0.053022 -0.054923 0.012540
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.3827251810 eV
energy without entropy= -1428.4319672284 energy(sigma->0) = -1428.39913920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.1854530E+00 (-0.2205447E+01)
number of electron 692.0000050 magnetization
augmentation part 29.4908041 magnetization
free energy = -0.142819727857E+04 energy without entropy= -0.142824458265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.5785076E-01 (-0.8241399E-01)
number of electron 692.0000050 magnetization
augmentation part 29.4888877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
0.9111
free energy = -0.142825512932E+04 energy without entropy= -0.142830400017E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1004601E-01 (-0.2469091E-02)
number of electron 692.0000050 magnetization
augmentation part 29.4820815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
1.0917 1.6624
free energy = -0.142824508332E+04 energy without entropy= -0.142829345414E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.2730518E-02 (-0.1497121E-02)
number of electron 692.0000050 magnetization
augmentation part 29.4775742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
2.1235 0.9612 0.9612
free energy = -0.142824235280E+04 energy without entropy= -0.142829154337E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.1119741E-04 (-0.3278561E-03)
number of electron 692.0000050 magnetization
augmentation part 29.4825109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
2.3638 1.1258 1.1258 0.6622
free energy = -0.142824236400E+04 energy without entropy= -0.142829096826E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.2780862E-04 (-0.5960894E-04)
number of electron 692.0000050 magnetization
augmentation part 29.4849097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
2.2350 1.2042 1.2042 0.8602 0.7071
free energy = -0.142824233619E+04 energy without entropy= -0.142829116586E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.3067584E-04 (-0.1179977E-04)
number of electron 692.0000050 magnetization
augmentation part 29.4839481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
2.4714 1.4183 1.4183 0.9223 0.9223 0.6466
free energy = -0.142824230551E+04 energy without entropy= -0.142829103362E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.1051666E-04 (-0.2566341E-05)
number of electron 692.0000050 magnetization
augmentation part 29.4837430 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
2.4770 1.5372 1.5372 0.9495 0.9495 0.9237 0.6559
free energy = -0.142824229500E+04 energy without entropy= -0.142829096762E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) : 0.4415175E-05 (-0.6360675E-06)
number of electron 692.0000050 magnetization
augmentation part 29.4837430 magnetization
free energy = -0.142824229058E+04 energy without entropy= -0.142829094966E+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 -57.1086 2 -55.1994 3 -55.2190 4 -57.1054 5 -55.0597
6 -55.2632 7 -55.2814 8 -55.1661 9 -57.1909 10 -57.2313
11 -55.3404 12 -54.4150 13 -54.3005 14 -55.8376 15 -54.3553
16 -54.4729 17 -55.6268 18 -54.2057 19 -54.3107 20 -55.3575
21 -54.3593 22 -54.1938 23 -57.3890 24 -55.5016 25 -55.4981
26 -57.4076 27 -55.3990 28 -55.5087 29 -55.4727 30 -55.3189
31 -57.3462 32 -57.4156 33 -55.2699 34 -54.0600 35 -54.0116
36 -55.3822 37 -53.8159 38 -54.0875 39 -55.5427 40 -54.1179
41 -54.2823 42 -55.2259 43 -54.2430 44 -54.1091 45 -57.2732
46 -55.2953 47 -55.3764 48 -57.2514 49 -55.2507 50 -55.4466
51 -55.2147 52 -55.1648 53 -56.9009 54 -57.4663 55 -55.3324
56 -54.1680 57 -54.2635 58 -55.6585 59 -54.1468 60 -54.2403
61 -55.9248 62 -54.3097 63 -54.4958 64 -55.3291 65 -54.5956
66 -54.4348 67 -57.1720 68 -55.3547 69 -55.3575 70 -57.2398
71 -55.1996 72 -55.3011 73 -55.3454 74 -55.2795 75 -57.2775
76 -57.1308 77 -55.2558 78 -54.1169 79 -54.1753 80 -55.7043
81 -54.0831 82 -54.1369 83 -56.4012 84 -55.0334 85 -55.0307
86 -56.0419 87 -55.1563 88 -54.5982 89 -57.8478 90 -55.6073
91 -55.6124 92 -57.6917 93 -55.4111 94 -55.4573 95 -55.4384
96 -55.3991 97 -57.3315 98 -57.2487 99 -55.4219 100 -54.5089
101 -54.3882 102 -55.8323 103 -54.2632 104 -54.4836 105 -55.4183
106 -53.7471 107 -53.8160 108 -53.6023 109 -53.9354 110 -54.0086
111 -70.2408 112 -70.6216 113 -70.8988 114 -70.8697 115 -70.6689
116 -70.5422 117 -70.5725 118 -70.6605 119 -71.2569 120 -70.8788
121 -77.2102 122 -75.8074 123 -75.6966 124 -75.8419 125 -75.9647
126 -76.8278 127 -76.0533 128 -76.0759 129 -76.0428 130 -76.1135
131 -77.2858 132 -76.0637 133 -75.8666 134 -75.4908 135 -75.6301
136 -77.1547 137 -75.7990 138 -75.9645 139 -75.9635 140 -75.8345
141 -77.1124 142 -76.5718 143 -76.3434 144 -75.9775 145 -75.7950
146 -37.9516 147 -38.0861 148 -37.5939 149 -37.6784 150 -37.7399
151 -37.8102 152 -37.4359 153 -37.4759 154 -37.6946 155 -37.6139
156 -38.3923 157 -38.2002 158 -37.1984 159 -37.3320 160 -36.8888
161 -37.2144 162 -37.3315 163 -37.4547 164 -37.5773 165 -37.4706
166 -38.3264 167 -38.1561 168 -37.2293 169 -37.7443 170 -37.3951
171 -37.4555 172 -37.5022 173 -37.6978 174 -37.9256 175 -37.8261
176 -38.1762 177 -38.2663 178 -37.2096 179 -37.6377 180 -37.3092
181 -37.1574 182 -37.8338 183 -38.1435 184 -38.1272 185 -37.7573
186 -38.2769 187 -38.3163 188 -37.6771 189 -37.6773 190 -37.5546
191 -37.7427 192 -36.8202 193 -37.0807 194 -37.2778 195 -37.6138
196 -39.7915 197 -36.7473
E-fermi : -0.3544 XC(G=0): -7.3922 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6479 2.00000
3 -22.6429 2.00000
4 -22.6239 2.00000
5 -22.5689 2.00000
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7 -22.4840 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
10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.004 0.005 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.004 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.005 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.438 -0.027 -0.305 -0.103 -0.003 -0.069
-4.358 2.232 0.277 0.050 0.236 0.066 0.003 0.045
-0.438 0.277 1.884 -0.198 0.248 0.204 -0.039 0.035
-0.027 0.050 -0.198 1.397 0.209 -0.039 0.118 0.027
-0.305 0.236 0.248 0.209 1.533 0.035 0.027 0.131
-0.103 0.066 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
-0.069 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 904.81754 904.81754 904.81754
Ewald -3785.84060 81.53430 -3118.07642 -194.77646 2254.29812 1094.63035
Hartree 5984.57521 9622.60816 6470.70301 -314.79304 1149.86352 191.81393
E(xc) -2772.72599 -2774.63017 -2772.93656 0.97540 5.77618 4.84520
Local -10829.16448-18428.23290-12068.51481 536.05574 -3332.70384 -1207.85154
n-local -1260.19067 -1258.96433 -1258.24441 -8.13870 -0.36979 -5.20001
augment 136.66544 138.98323 140.75963 -0.39899 2.27825 0.28548
Kinetic 11605.55380 11700.66520 11681.33988 -17.38175 -79.03099 -73.95051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3097522 -13.2189630 -20.1521324 1.5422052 0.1114504 4.5729084
in kB -10.7438659 -8.7078432 -13.2749906 1.0159103 0.0734167 3.0123520
external PRESSURE = -10.9088999 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.778E+01 0.444E+01 0.594E+02 -.109E-11 0.103E-12 -.146E-12 -.782E+01 -.448E+01 -.594E+02 0.119E-01 -.532E-02 -.119E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60186 5.99138 11.80895 -0.099775 -0.087777 -0.029648
0.29513 6.68888 12.40107 0.212732 -0.094345 0.241526
0.38396 7.96359 11.82748 -0.077885 -0.025837 -0.056263
12.77534 8.07656 10.80545 -0.257600 0.659405 -0.627974
1.30390 8.90830 12.25824 0.175760 -0.098896 0.217864
2.12052 8.48881 13.30576 -0.162212 0.113940 -0.263175
2.04501 7.20521 0.45720 0.115654 0.035221 0.097890
1.14101 6.25247 0.01680 -0.216386 -0.006140 -0.217238
2.89831 7.17640 1.66646 0.156793 -0.700667 0.519291
3.01578 9.31730 0.73869 0.030837 0.131986 -0.085678
3.66520 9.06784 3.09436 -0.340508 -0.386181 -0.017264
4.59165 10.08638 3.23002 0.351319 0.469887 0.240907
4.68095 10.80763 4.42880 -0.292552 -0.413823 -0.200849
3.81976 10.46505 5.47108 0.321381 0.434871 0.195719
2.89638 9.43284 5.34392 -0.307098 -0.475754 -0.321286
2.81016 8.72287 4.15197 0.283171 0.417348 0.300098
4.46576 12.26898 6.98096 -0.036937 0.130953 0.073609
5.85280 12.37072 7.01124 0.100899 0.082105 0.030488
6.43687 0.03140 7.58201 -0.130925 -0.052833 -0.035599
5.62362 1.03891 8.10504 0.106292 -0.037631 -0.036896
4.23392 0.94502 8.03110 -0.182541 -0.076521 -0.050270
3.65699 13.29167 7.46394 0.122390 0.116151 0.041841
7.18181 2.06332 9.79292 0.092889 -0.224587 0.037205
7.29832 3.43019 10.36125 0.186221 0.126310 0.220852
6.33819 4.24586 9.75705 -0.013223 -0.136643 -0.068067
5.65578 3.44664 8.72432 -0.657722 0.237735 -0.612405
6.12926 5.57286 10.10536 0.174735 0.181015 0.229358
7.00795 6.05900 11.07167 -0.195968 -0.111647 -0.203545
7.98828 5.25183 11.65152 0.005450 0.090219 0.039611
8.16201 3.90985 11.34477 -0.158042 -0.132932 -0.181032
8.83808 6.10734 12.49771 0.651865 -0.191273 0.526657
7.19962 7.45048 11.55303 -0.096740 0.115727 -0.034756
9.25952 8.56115 12.49157 0.195006 0.197784 0.046949
10.27023 8.50497 0.05803 -0.271622 -0.258007 -0.039704
11.25594 9.47295 0.08577 0.279565 0.245158 0.020835
11.22782 10.53251 12.58373 -0.190356 -0.174480 -0.096154
10.18527 10.63484 11.65943 0.229317 0.187122 0.034546
9.20873 9.65410 11.60747 -0.232779 -0.240701 -0.009249
12.58344 11.97300 0.42176 -0.279653 -0.079747 -0.243910
0.44742 12.10333 0.78797 0.309143 0.138955 0.430799
0.77220 12.50458 2.09801 -0.272913 -0.121682 -0.489886
13.20631 12.80242 2.97945 0.257395 0.026994 0.090279
11.87659 12.77873 2.56089 -0.334556 -0.144388 -0.557373
11.55087 12.34671 1.28279 0.343714 0.156204 0.445449
12.55782 12.31749 5.26329 -0.015654 -0.076050 -0.022742
12.61338 13.03403 6.53818 -0.295985 -0.234621 0.086810
0.19122 0.48000 6.47066 0.261504 0.282848 0.210321
0.67378 0.53360 5.05517 0.323269 0.257081 -0.271171
0.61779 1.17696 7.60106 -0.370813 -0.286310 0.003213
13.31243 0.96569 8.74735 0.346570 0.185707 -0.172615
12.15478 0.20444 8.72184 -0.299631 -0.246907 -0.114130
11.78186 12.88639 7.63761 0.368099 0.292815 0.012062
11.45827 0.30756 10.01081 -0.090594 -0.023839 0.044920
0.04631 1.49478 10.15463 0.013792 -0.135203 0.037112
11.92211 1.47338 12.15661 0.231384 0.022842 0.007756
10.57691 1.48496 12.54687 -0.306337 0.127026 0.418802
10.20625 1.93224 0.41760 0.328676 -0.102593 -0.358973
11.18602 2.39577 1.29577 -0.288943 0.031200 0.186218
12.52526 2.36554 0.92872 0.343376 -0.115930 -0.360528
12.90364 1.89286 13.07203 -0.298166 0.121399 0.370046
9.79021 3.38386 3.04118 -0.164103 0.084040 0.690631
8.83898 4.02982 2.24998 0.163003 -0.073058 -0.528959
7.77417 4.70998 2.82929 -0.150872 0.067494 0.676638
7.64230 4.75321 4.22610 0.105326 -0.118959 -0.690244
8.58904 4.09078 5.01423 -0.173352 0.109488 0.485498
9.64685 3.40753 4.44655 0.181456 -0.101732 -0.587313
5.41020 5.37843 5.37894 -0.083124 -0.176189 -0.069142
5.13661 6.51890 6.32123 -0.207163 -0.065604 0.058183
6.24296 7.37077 6.31186 0.142017 0.191070 0.052160
7.18604 6.88243 5.28798 0.266107 0.119468 -0.139147
6.39510 8.45433 7.17640 -0.236930 -0.166454 0.006965
5.32100 8.65911 8.03356 0.230262 0.058325 -0.076171
4.16999 7.87645 7.99360 -0.149768 -0.179201 -0.065945
4.04023 6.76928 7.14854 0.182278 0.159911 0.024268
3.16705 8.50083 8.89895 -0.096842 -0.013305 0.040594
5.12461 9.75860 9.00310 0.069228 0.156536 0.106926
3.06171 10.78877 9.96612 0.026403 0.156809 0.106003
1.69890 10.94400 9.69635 -0.048046 -0.051018 -0.040063
1.02856 12.11201 10.04591 0.051664 0.095136 0.040573
1.73350 13.19421 10.58458 -0.053671 -0.097607 -0.041495
3.06289 12.99677 10.96959 0.051857 0.077189 0.052591
3.72148 11.80126 10.68875 -0.055297 -0.098211 -0.058720
1.48505 3.64349 10.00232 0.926395 0.122338 0.807120
0.09410 3.06407 10.15474 -0.123731 0.095703 0.264618
12.56426 3.58952 9.17777 0.276288 0.278607 -0.461231
12.96835 4.31059 8.09534 -0.221258 -0.320834 0.462408
0.90135 4.53313 7.82270 0.226595 0.091038 -0.176903
1.86378 4.18916 8.71028 -0.316314 -0.098282 0.127357
11.08079 5.87337 7.88402 -0.642939 -0.297420 1.354892
10.86890 6.99909 6.98370 0.275025 -0.267716 -0.322735
11.51925 6.70974 5.76874 -0.198362 0.259983 0.148316
12.30015 5.47156 5.96100 0.716501 -0.534745 -0.760704
11.39045 7.54267 4.66032 0.308862 -0.395384 -0.231502
10.63720 8.68172 4.87233 -0.314659 0.374502 0.351399
10.10969 9.01926 6.12703 0.203933 -0.291233 -0.114227
10.18972 8.17528 7.22223 -0.252384 0.372867 0.200150
9.33813 10.25967 5.99884 -0.566832 0.670526 0.808811
10.10024 9.66702 3.91417 0.223214 0.130116 -2.297833
8.61945 11.69586 4.12778 -0.240668 0.061568 -0.366260
7.81839 11.58315 2.98087 0.249097 -0.064224 0.288498
7.02718 12.65245 2.57690 -0.229933 0.084752 -0.239905
7.02662 0.37071 3.31813 0.297823 -0.079047 0.353203
7.87341 0.49505 4.43236 -0.245222 0.104445 -0.260590
8.66354 12.90751 4.82532 0.250422 -0.088285 0.273853
5.57763 1.73201 1.93855 0.527831 -0.313141 -0.219349
4.39825 2.45402 2.04261 -0.538173 0.331457 0.031995
3.74674 2.87204 0.88027 0.515265 -0.323301 -0.131263
4.28363 2.54698 13.02650 -0.588355 0.360872 0.218860
5.45833 1.82112 12.94778 0.562292 -0.344923 0.004494
6.14014 1.41143 0.69430 -0.499766 0.297304 0.131006
12.06050 6.88589 10.89551 -0.017963 -0.039544 0.018625
3.40028 8.48794 1.82355 0.113537 0.063711 0.061957
6.18455 2.14893 8.78659 0.064451 0.054272 0.071949
8.40306 7.44361 12.30064 -0.019471 -0.060773 -0.009973
13.39070 13.01507 4.37146 -0.010269 -0.031589 0.040308
12.28330 1.05377 10.85036 -0.042772 -0.038733 -0.042857
6.72131 5.62927 4.87113 -0.069790 0.103455 0.110512
3.76582 9.66847 9.43638 0.055565 -0.079903 -0.034080
12.04616 5.03718 7.29852 -0.062784 0.105272 -0.068153
9.31070 10.57953 4.64012 0.165357 -0.220083 0.210326
3.78332 11.09977 6.69387 -0.081666 -0.245180 -0.170186
12.17548 4.86839 12.05339 0.047767 0.072711 -0.009626
12.52835 8.99345 10.01558 0.156226 -0.589053 0.491393
3.10165 6.23430 2.43536 -0.116748 0.599562 -0.442323
3.32264 10.49311 0.60121 -0.041824 -0.134091 0.015234
12.25434 11.47150 12.56787 0.090961 0.082022 0.066387
7.76668 1.04578 10.13273 -0.101098 0.190095 -0.045227
4.78972 3.82697 7.92983 0.530436 -0.234970 0.494336
9.76667 5.74229 13.21896 -0.530109 0.223611 -0.419780
6.48396 8.42061 11.34376 0.064901 -0.083227 0.014223
10.93480 2.77254 2.60965 0.147723 -0.078311 -0.170004
11.94688 11.28299 5.02316 0.059975 0.089126 0.014103
1.50632 1.27524 4.55095 -0.282181 -0.259498 0.166010
10.34768 13.31284 10.26048 0.123097 0.052163 -0.032267
2.26157 3.71962 10.98502 -0.749054 -0.083549 -0.850135
1.23543 1.01182 10.78826 -0.041161 0.053674 0.011196
4.70988 4.42756 5.09173 0.084724 0.123356 0.025540
8.18508 7.44383 4.84731 -0.244952 -0.142878 0.106486
2.02664 8.09933 9.10807 0.070253 0.024350 -0.010945
5.93984 10.59951 9.34246 -0.123951 -0.114690 -0.047017
6.20386 1.43960 3.13996 -0.169053 0.137518 -0.089478
10.51537 5.66147 8.97817 0.548064 0.173732 -1.059988
13.06295 4.90169 5.17803 -0.590009 0.446485 0.568756
8.77362 10.88765 6.91141 0.440274 -0.510372 -0.653880
10.24508 9.68664 2.67737 -0.224256 -0.031600 1.883281
1.34926 9.91497 11.85745 -0.027010 0.083803 -0.062485
1.04255 5.26556 0.46572 0.024603 -0.033916 0.046201
5.23152 10.36239 2.39438 -0.026045 -0.045077 -0.023886
5.38461 11.62449 4.52188 0.122907 0.142376 0.024473
2.21398 9.21027 6.16374 0.008547 0.042851 0.050973
2.07282 7.93633 4.03840 -0.111231 -0.123800 -0.029117
6.49727 11.56571 6.66735 0.007239 -0.022123 -0.004016
7.51907 0.08824 7.66810 0.045670 0.005389 0.012755
3.60817 1.72719 8.45483 0.021025 0.004860 0.004730
2.58053 13.14928 7.45759 -0.029826 -0.007319 0.003658
5.36861 6.19358 9.63965 -0.053358 0.012561 -0.049902
8.93898 3.29951 11.79957 0.063121 -0.011391 0.054190
10.28978 7.69137 0.77668 0.024575 0.041561 -0.012078
12.03542 9.43052 0.84704 -0.037553 -0.019235 -0.023026
10.14354 11.48771 10.98388 -0.016145 -0.030620 -0.006833
8.40186 9.74149 10.88010 0.017721 0.017934 -0.009132
1.24851 11.84534 0.09886 0.014789 -0.031497 -0.080606
1.81091 12.53643 2.41171 0.134303 0.012309 0.071732
11.07508 13.06887 3.23652 -0.001271 0.027949 0.077347
10.51526 12.27753 0.97142 -0.145908 -0.020886 -0.071810
1.47612 1.83601 7.57026 0.162316 0.118225 -0.010517
10.92450 12.22281 7.66895 -0.169563 -0.132738 0.007425
9.80675 1.11367 11.87614 -0.003775 -0.023685 -0.063915
9.16244 1.89187 0.70927 -0.136727 0.004785 0.063018
13.28800 2.68366 1.63910 -0.006905 0.022198 0.064472
0.48730 1.85662 12.82074 0.125618 -0.017511 -0.050765
8.97216 4.06785 1.16818 -0.019155 -0.001134 0.111979
7.05506 5.24665 2.21461 -0.045630 0.034514 -0.111861
8.49782 4.13987 6.10503 0.004608 -0.004377 -0.074486
10.39924 2.90123 5.04929 0.020762 -0.012881 0.087418
7.26618 9.10310 7.18449 0.088461 0.070654 0.001384
3.14777 6.15367 7.13154 -0.088874 -0.058880 -0.004962
1.12337 10.14187 9.24087 0.000489 0.004891 0.003215
13.43059 12.13539 9.88709 -0.029087 -0.010814 -0.007906
3.59286 0.32975 11.48344 -0.016798 -0.016024 -0.014890
4.76135 11.68156 10.97838 0.011217 0.006516 0.011706
13.22825 3.36804 11.16720 0.069444 -0.046183 -0.093448
11.51033 3.42671 9.37525 -0.135326 -0.039414 0.051504
1.17959 5.01341 6.88274 -0.046559 -0.008604 0.021989
2.91242 4.40470 8.53614 0.137543 0.023792 -0.037431
11.83037 7.28745 3.69289 -0.057439 0.055080 0.039988
9.73431 8.42634 8.18282 0.039061 -0.054708 -0.030214
7.80068 10.64315 2.43328 -0.024380 -0.031917 -0.054684
6.36828 12.53799 1.71496 0.035288 -0.004081 0.039408
7.85547 1.43354 4.98168 0.029825 -0.000016 0.029989
9.29831 13.00185 5.70754 -0.047874 -0.005232 -0.061896
4.00324 2.70496 3.03005 0.060425 -0.033568 -0.019287
2.83207 3.44952 0.95563 -0.164765 0.114995 0.022862
5.88346 1.54005 11.98285 -0.052230 0.028022 -0.005561
7.07135 0.86404 0.61986 0.162861 -0.095684 -0.031477
11.27383 6.63249 10.28820 -0.003087 0.013905 -0.017804
3.75852 2.87763 12.13164 0.043441 -0.036655 -0.022085
-----------------------------------------------------------------------------------
total drift: -0.032350 -0.052668 0.026270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.2422905816 eV
energy without entropy= -1428.2909496614 energy(sigma->0) = -1428.25851027
d Force =-0.1359643E+00[-0.395E+00, 0.123E+00] d Energy =-0.1404346E+00 0.447E-02
d Force = 0.8261593E+02[ 0.812E+02, 0.841E+02] d Ewald = 0.8260784E+02 0.810E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.140435 1 .order 0.135964 -0.122743 0.394672
(g-gl).g = 0.123E+00 g.g = 0.123E+00 gl.gl = 0.000E+00
g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.22810 (harmonic = 0.23722) maximal distance =0.00354855
next E = -1428.396671 (d E = -0.01395)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 898
total energy-change (2. order) :-0.1288404E+00 (-0.1316054E+01)
number of electron 692.0000052 magnetization
augmentation part 29.5557744 magnetization
free energy = -0.142837113536E+04 energy without entropy= -0.142842107611E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.3280075E-01 (-0.4666105E-01)
number of electron 692.0000052 magnetization
augmentation part 29.5585746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
0.9626
free energy = -0.142840393611E+04 energy without entropy= -0.142845246573E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.5914524E-02 (-0.1469152E-02)
number of electron 692.0000052 magnetization
augmentation part 29.5613080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
1.0688 1.7499
free energy = -0.142839802158E+04 energy without entropy= -0.142844688479E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1394768E-02 (-0.8345451E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5636736 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
2.1349 0.9644 0.9644
free energy = -0.142839662682E+04 energy without entropy= -0.142844469786E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.3440057E-04 (-0.1719117E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5601462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
2.3760 1.1286 1.1286 0.6832
free energy = -0.142839666122E+04 energy without entropy= -0.142844515060E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.9616313E-05 (-0.2860404E-04)
number of electron 692.0000052 magnetization
augmentation part 29.5584168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
2.2638 1.2467 1.2467 0.7636 0.7636
free energy = -0.142839665160E+04 energy without entropy= -0.142844487809E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1463637E-04 (-0.5935345E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5591039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
2.4509 1.4303 1.4303 0.9208 0.9208 0.6638
free energy = -0.142839663696E+04 energy without entropy= -0.142844490487E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.3058660E-05 (-0.1315903E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5591039 magnetization
free energy = -0.142839663391E+04 energy without entropy= -0.142844489931E+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 -57.1008 2 -55.1839 3 -55.2038 4 -57.1191 5 -55.0441
6 -55.2483 7 -55.2655 8 -55.1516 9 -57.1909 10 -57.2118
11 -55.3010 12 -54.3823 13 -54.2656 14 -55.8204 15 -54.3193
16 -54.4380 17 -55.6368 18 -54.2149 19 -54.3136 20 -55.3608
21 -54.3673 22 -54.2058 23 -57.3791 24 -55.4880 25 -55.4844
26 -57.4205 27 -55.3889 28 -55.4951 29 -55.4600 30 -55.3074
31 -57.3533 32 -57.4065 33 -55.2684 34 -54.0667 35 -54.0194
36 -55.3792 37 -53.8242 38 -54.0894 39 -55.5305 40 -54.0901
41 -54.2583 42 -55.2021 43 -54.2206 44 -54.0792 45 -57.2614
46 -55.2834 47 -55.3638 48 -57.2523 49 -55.2352 50 -55.4358
51 -55.2048 52 -55.1517 53 -56.8939 54 -57.4534 55 -55.3221
56 -54.1549 57 -54.2456 58 -55.6565 59 -54.1278 60 -54.2236
61 -55.9329 62 -54.3324 63 -54.5106 64 -55.3552 65 -54.6154
66 -54.4608 67 -57.1775 68 -55.3519 69 -55.3534 70 -57.2450
71 -55.1948 72 -55.2974 73 -55.3435 74 -55.2749 75 -57.2848
76 -57.1355 77 -55.2700 78 -54.1314 79 -54.1872 80 -55.7152
81 -54.0949 82 -54.1468 83 -56.4031 84 -54.9901 85 -54.9911
86 -56.0065 87 -55.1387 88 -54.5777 89 -57.8317 90 -55.5571
91 -55.5618 92 -57.6716 93 -55.3676 94 -55.3989 95 -55.3777
96 -55.3562 97 -57.3009 98 -57.2449 99 -55.4051 100 -54.4976
101 -54.3824 102 -55.8152 103 -54.2639 104 -54.4750 105 -55.4038
106 -53.7242 107 -53.7913 108 -53.5868 109 -53.9204 110 -53.9872
111 -70.2322 112 -70.5840 113 -70.8772 114 -70.8352 115 -70.6558
116 -70.5360 117 -70.5639 118 -70.6610 119 -71.1746 120 -70.7840
121 -77.2278 122 -75.7982 123 -75.7609 124 -75.8929 125 -75.9514
126 -76.8247 127 -76.0497 128 -76.1400 129 -76.0931 130 -76.1102
131 -77.2836 132 -76.0511 133 -75.8939 134 -75.4853 135 -75.7029
136 -77.1621 137 -75.8103 138 -75.9836 139 -75.9754 140 -75.8463
141 -77.0907 142 -76.6439 143 -76.3823 144 -76.0035 145 -75.9150
146 -37.9243 147 -38.0748 148 -37.5935 149 -37.6104 150 -37.7318
151 -37.7485 152 -37.4436 153 -37.4675 154 -37.7122 155 -37.6161
156 -38.3781 157 -38.1846 158 -37.2418 159 -37.3739 160 -36.9155
161 -37.2408 162 -37.3115 163 -37.4021 164 -37.5589 165 -37.4197
166 -38.2712 167 -38.0935 168 -37.2225 169 -37.7004 170 -37.3879
171 -37.4166 172 -37.5928 173 -37.6997 174 -38.0061 175 -37.8439
176 -38.1494 177 -38.2395 178 -37.2337 179 -37.6443 180 -37.3339
181 -37.1660 182 -37.8586 183 -38.0921 184 -38.1589 185 -37.7209
186 -38.3063 187 -38.3413 188 -37.6748 189 -37.7132 190 -37.5696
191 -37.7864 192 -36.8503 193 -37.0144 194 -37.3079 195 -37.5533
196 -39.8251 197 -36.7805
E-fermi : -0.3434 XC(G=0): -7.3880 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9587 2.00000
2 -22.6550 2.00000
3 -22.6528 2.00000
4 -22.6399 2.00000
5 -22.5875 2.00000
6 -22.5488 2.00000
7 -22.5329 2.00000
8 -22.5046 2.00000
9 -22.4130 2.00000
10 -22.4051 2.00000
11 -22.3658 2.00000
12 -22.3619 2.00000
13 -22.3150 2.00000
14 -22.2780 2.00000
15 -22.1835 2.00000
16 -22.0515 2.00000
17 -22.0354 2.00000
18 -21.9075 2.00000
19 -21.8813 2.00000
20 -21.8408 2.00000
21 -21.8398 2.00000
22 -21.8181 2.00000
23 -21.7643 2.00000
24 -21.6870 2.00000
25 -21.4351 2.00000
26 -20.2747 2.00000
27 -19.9278 2.00000
28 -19.8648 2.00000
29 -19.8569 2.00000
30 -19.7764 2.00000
31 -19.7395 2.00000
32 -19.7251 2.00000
33 -19.6773 2.00000
34 -19.6291 2.00000
35 -19.3592 2.00000
36 -18.1677 2.00000
37 -18.0800 2.00000
38 -17.9756 2.00000
39 -17.9173 2.00000
40 -17.7356 2.00000
41 -17.2814 2.00000
42 -17.1197 2.00000
43 -17.0931 2.00000
44 -16.9668 2.00000
45 -16.8901 2.00000
46 -16.8343 2.00000
47 -16.7414 2.00000
48 -16.6708 2.00000
49 -16.5681 2.00000
50 -16.3869 2.00000
51 -16.0176 2.00000
52 -15.9330 2.00000
53 -15.8405 2.00000
54 -15.7388 2.00000
55 -15.6012 2.00000
56 -15.3534 2.00000
57 -15.2518 2.00000
58 -15.2237 2.00000
59 -15.0540 2.00000
60 -14.9903 2.00000
61 -14.9724 2.00000
62 -14.7700 2.00000
63 -14.7412 2.00000
64 -14.6985 2.00000
65 -14.4017 2.00000
66 -14.3087 2.00000
67 -14.2634 2.00000
68 -14.2028 2.00000
69 -14.1677 2.00000
70 -14.1516 2.00000
71 -14.0560 2.00000
72 -14.0177 2.00000
73 -13.9725 2.00000
74 -13.9388 2.00000
75 -13.8903 2.00000
76 -13.8287 2.00000
77 -13.6818 2.00000
78 -13.6201 2.00000
79 -13.4604 2.00000
80 -13.3554 2.00000
81 -13.0253 2.00000
82 -12.8971 2.00000
83 -12.8589 2.00000
84 -12.7564 2.00000
85 -12.6345 2.00000
86 -12.5466 2.00000
87 -12.5334 2.00000
88 -12.4890 2.00000
89 -12.4232 2.00000
90 -12.2606 2.00000
91 -12.1498 2.00000
92 -11.9819 2.00000
93 -11.9368 2.00000
94 -11.7232 2.00000
95 -11.6800 2.00000
96 -11.5960 2.00000
97 -11.4431 2.00000
98 -11.4203 2.00000
99 -11.3037 2.00000
100 -11.1792 2.00000
101 -11.1555 2.00000
102 -11.0396 2.00000
103 -11.0182 2.00000
104 -10.9681 2.00000
105 -10.9511 2.00000
106 -10.8771 2.00000
107 -10.8070 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 904.81754 904.81754 904.81754
Ewald -3805.24571 71.26484 -3024.89214 -201.48220 2258.50848 1102.25013
Hartree 5994.24382 9638.85787 6502.73479 -320.73643 1150.27583 197.37744
E(xc) -2774.31404 -2776.22083 -2774.26849 0.97932 5.78807 4.85428
Local -10824.67690-18438.92447-12176.44493 548.58511 -3336.78383 -1220.54355
n-local -1262.33929 -1260.92701 -1261.36378 -8.05044 -0.24638 -5.20034
augment 136.84543 139.11747 140.71515 -0.37893 2.27445 0.26302
Kinetic 11616.41706 11710.96047 11686.41221 -17.64276 -79.52254 -74.26155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.2520862 -11.0541174 -2.2896294 1.2736713 0.2940676 4.7394350
in kB -9.3884015 -7.2817755 -1.5082676 0.8390167 0.1937137 3.1220495
external PRESSURE = -6.0594816 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
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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0.754E+02 -.217E+01 0.952E+01 -.810E+02 0.178E+01 -.112E+02 0.562E+01 0.384E+00 0.166E+01 -.574E-04 -.677E-03 -.364E-03
-.522E+02 -.368E+02 0.302E+02 0.570E+02 0.405E+02 -.304E+02 -.471E+01 -.364E+01 0.260E+00 0.619E-03 -.545E-04 0.260E-03
0.483E+02 0.328E+02 -.620E+01 -.530E+02 -.365E+02 0.643E+01 0.470E+01 0.363E+01 -.227E+00 -.818E-04 -.477E-04 0.482E-03
0.659E+02 0.177E+02 0.126E+02 -.701E+02 -.199E+02 -.165E+02 0.421E+01 0.218E+01 0.376E+01 -.700E-04 0.327E-04 -.182E-03
0.655E+02 0.124E+02 -.860E+01 -.712E+02 -.127E+02 0.102E+02 0.559E+01 0.240E+00 -.155E+01 0.314E-04 0.872E-03 0.306E-03
-.624E+02 -.324E+02 -.495E+02 0.665E+02 0.341E+02 0.534E+02 -.407E+01 -.169E+01 -.384E+01 -.304E-03 0.537E-03 0.159E-03
-.711E+02 -.851E+01 -.318E+02 0.770E+02 0.827E+01 0.305E+02 -.579E+01 0.229E+00 0.133E+01 0.175E-03 0.427E-04 -.586E-03
0.114E+02 -.709E+01 0.424E+02 -.106E+02 0.740E+01 -.484E+02 -.773E+00 -.311E+00 0.593E+01 -.844E-04 0.984E-03 0.719E-03
0.485E+02 -.339E+02 0.471E+02 -.525E+02 0.368E+02 -.505E+02 0.387E+01 -.285E+01 0.331E+01 0.708E-03 0.198E-03 0.486E-03
-.162E+01 0.145E+02 -.596E+02 0.114E+01 -.143E+02 0.655E+02 0.473E+00 -.236E+00 -.573E+01 -.417E-03 0.974E-04 -.456E-03
-.374E+02 0.289E+02 -.384E+02 0.414E+02 -.316E+02 0.417E+02 -.401E+01 0.269E+01 -.318E+01 -.639E-03 0.675E-03 -.264E-03
-.403E+02 -.252E+02 -.960E+01 0.450E+02 0.288E+02 0.970E+01 -.474E+01 -.361E+01 -.922E-01 -.340E-03 -.324E-03 0.411E-03
0.556E+02 0.320E+02 0.182E+02 -.605E+02 -.354E+02 -.183E+02 0.487E+01 0.339E+01 0.104E+00 0.639E-03 -.304E-03 0.330E-03
0.413E+02 0.310E+02 0.387E+02 -.446E+02 -.355E+02 -.411E+02 0.323E+01 0.446E+01 0.243E+01 0.341E-03 0.276E-03 0.662E-03
0.476E+02 0.297E+02 0.113E+02 -.535E+02 -.297E+02 -.121E+02 0.590E+01 0.382E-01 0.826E+00 0.803E-03 -.468E-03 0.178E-03
-.455E+02 -.331E+02 -.475E+02 0.484E+02 0.374E+02 0.503E+02 -.282E+01 -.428E+01 -.278E+01 -.226E-03 -.457E-03 -.117E-02
-.680E+02 -.705E+01 -.523E+02 0.737E+02 0.638E+01 0.538E+02 -.577E+01 0.668E+00 -.154E+01 -.407E-03 -.288E-04 -.918E-03
0.650E+01 -.261E+02 -.576E+02 -.824E+01 0.278E+02 0.629E+02 0.174E+01 -.167E+01 -.520E+01 0.321E-03 0.181E-03 -.226E-03
0.734E+02 0.117E+02 0.180E+00 -.792E+02 -.126E+02 0.957E+00 0.575E+01 0.801E+00 -.112E+01 -.246E-03 0.221E-03 -.112E-03
-.341E+02 -.272E+02 0.653E+02 0.356E+02 0.298E+02 -.706E+02 -.156E+01 -.251E+01 0.518E+01 0.444E-03 -.247E-03 0.276E-04
-.414E+02 -.187E+02 0.138E+02 0.472E+02 0.198E+02 -.148E+02 -.578E+01 -.111E+01 0.973E+00 0.567E-03 -.829E-04 0.460E-04
-.411E+02 0.217E+02 0.634E+02 0.435E+02 -.231E+02 -.688E+02 -.237E+01 0.138E+01 0.527E+01 -.879E-03 -.584E-03 -.650E-03
0.244E+02 -.180E+02 -.571E+02 -.269E+02 0.194E+02 0.624E+02 0.244E+01 -.141E+01 -.525E+01 -.321E-03 -.783E-04 0.493E-03
0.230E+02 0.498E+02 0.549E+02 -.231E+02 -.549E+02 -.579E+02 0.392E-01 0.507E+01 0.300E+01 0.713E-03 -.789E-03 -.240E-03
0.383E+02 0.215E+02 0.614E+02 -.419E+02 -.222E+02 -.662E+02 0.356E+01 0.629E+00 0.465E+01 0.460E-03 -.141E-03 -.338E-03
-.181E+00 -.463E+02 -.371E+02 0.780E-01 0.515E+02 0.401E+02 0.121E+00 -.509E+01 -.294E+01 0.130E-03 0.110E-02 0.675E-03
-.278E+02 -.340E+02 -.468E+02 0.312E+02 0.345E+02 0.516E+02 -.337E+01 -.499E+00 -.479E+01 -.327E-03 0.415E-03 0.319E-03
0.381E+02 -.160E+02 -.447E+02 -.403E+02 0.174E+02 0.502E+02 0.213E+01 -.138E+01 -.537E+01 -.201E-04 0.988E-03 0.764E-03
0.441E+02 -.294E+02 -.180E+02 -.490E+02 0.325E+02 0.185E+02 0.486E+01 -.310E+01 -.426E+00 -.895E-04 0.546E-03 -.355E-04
-.145E+02 0.261E+02 0.249E+02 0.168E+02 -.277E+02 -.301E+02 -.225E+01 0.153E+01 0.510E+01 -.979E-04 -.867E-04 -.949E-03
-.399E+02 0.358E+02 0.209E+02 0.449E+02 -.388E+02 -.214E+02 -.496E+01 0.294E+01 0.466E+00 0.292E-03 0.159E-03 -.410E-03
0.562E+02 0.222E+01 0.314E+02 -.619E+02 -.408E+01 -.357E+02 0.562E+01 0.185E+01 0.431E+01 -.161E-04 0.454E-03 0.543E-03
0.948E+01 -.183E+02 0.177E+02 -.124E+02 0.202E+02 -.227E+02 0.294E+01 -.186E+01 0.487E+01 -.238E-03 0.219E-03 -.967E-03
-----------------------------------------------------------------------------------------------
0.861E+01 0.486E+01 0.604E+02 -.286E-12 -.188E-12 0.608E-12 -.865E+01 -.491E+01 -.603E+02 -.912E-03 -.288E-02 0.683E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60111 5.99164 11.80810 -0.008843 -0.026668 0.010254
0.29646 6.68916 12.40233 0.023035 -0.027342 0.030450
0.38437 7.96366 11.82758 -0.025675 -0.007245 -0.014328
12.77483 8.07923 10.80301 -0.052317 0.102209 -0.098859
1.30675 8.90680 12.26210 -0.018449 0.008195 -0.029125
2.11957 8.48950 13.30600 -0.017646 0.012617 -0.064947
2.04537 7.20551 0.45831 0.019596 0.002158 0.000165
1.13839 6.25355 0.01396 0.003581 -0.023257 0.008550
2.89782 7.17337 1.66796 0.044603 -0.107028 0.091742
3.01512 9.31801 0.73979 0.019697 0.018302 -0.046149
3.66104 9.06662 3.09444 0.009416 -0.061774 -0.008908
4.59278 10.08993 3.23402 0.056857 0.035846 -0.026437
4.67828 10.80393 4.42736 -0.010026 -0.017854 -0.019989
3.82244 10.46734 5.47057 0.016762 0.053241 0.061250
2.89518 9.42894 5.33888 -0.045833 -0.028996 0.026483
2.81247 8.72657 4.15349 0.015111 0.019434 0.042902
4.46550 12.26978 6.98131 -0.001743 0.015948 0.010384
5.85336 12.37179 7.01188 0.011857 -0.004138 -0.006854
6.43572 0.03129 7.58188 -0.005755 -0.010263 -0.005462
5.62497 1.03884 8.10542 -0.003437 -0.006318 -0.015594
4.23287 0.94397 8.03062 -0.020089 0.003520 -0.002591
3.65777 13.29219 7.46445 0.010880 0.015084 -0.000186
7.18160 2.06241 9.79259 0.027442 -0.032789 0.016780
7.29896 3.43110 10.36194 0.029236 0.010042 0.036501
6.33815 4.24510 9.75684 -0.002680 -0.015187 -0.012222
5.65349 3.44823 8.72215 -0.107966 0.024602 -0.099096
6.13182 5.57452 10.10822 -0.012675 0.007393 -0.006185
7.00700 6.05800 11.07023 -0.026162 -0.005550 -0.017608
7.98778 5.25174 11.65058 0.011173 0.021709 0.028228
8.15946 3.90823 11.34165 0.017171 0.002448 0.022996
8.84027 6.10579 12.49950 0.108653 -0.013105 0.087624
7.19917 7.45030 11.55272 -0.010496 0.029239 0.000237
9.26098 8.56280 12.49190 0.015560 0.012618 0.004286
10.26713 8.50392 0.05653 0.001539 -0.037474 0.021050
11.25661 9.47540 0.08493 0.050311 0.005233 0.020748
11.22602 10.53132 12.58384 -0.007563 -0.015912 -0.024133
10.18791 10.63569 11.66129 -0.002419 0.024819 -0.029357
9.20819 9.65160 11.60929 -0.041787 -0.004155 -0.040021
12.58142 11.97293 0.42231 -0.022143 -0.017210 -0.068302
0.44909 12.10491 0.79380 0.035586 -0.000247 -0.019497
0.76905 12.50319 2.09433 0.002853 -0.000540 -0.037260
13.20780 12.80157 2.98076 0.026617 0.024337 -0.007786
11.87458 12.77658 2.55539 -0.035498 0.011028 -0.015539
11.55403 12.34769 1.28671 0.013860 0.017050 0.024200
12.55753 12.31802 5.26395 0.003048 -0.027321 -0.019595
12.61128 13.03280 6.53804 -0.023487 -0.027620 0.022944
0.19268 0.48195 6.47248 0.028989 0.023746 0.010783
0.67460 0.53520 5.05497 0.057276 0.026458 -0.059230
0.61353 1.17423 7.60126 0.003879 -0.008323 -0.002537
13.31507 0.96661 8.74578 0.024660 0.023278 -0.009083
12.15319 0.20272 8.72137 -0.035129 -0.020101 -0.016391
11.78586 12.88958 7.63768 0.000559 0.000062 0.000645
11.45863 0.30725 10.01014 -0.028635 0.000964 0.025529
0.04706 1.49357 10.15272 -0.015781 -0.005448 0.047767
11.92389 1.47402 12.15676 0.014418 -0.007328 0.000536
10.57543 1.48656 12.55155 -0.038326 -0.003304 0.000570
10.20969 1.93120 0.41425 0.003556 -0.002990 -0.014238
11.18344 2.39542 1.29606 -0.011536 0.014446 0.037130
12.52692 2.36385 0.92398 0.041898 0.008187 0.015022
12.90062 1.89392 13.07503 -0.005999 0.005405 0.023618
9.78868 3.38469 3.04669 -0.005977 0.001791 0.046744
8.84014 4.02940 2.24989 0.012630 -0.007532 -0.119877
7.77354 4.71040 2.83665 -0.021938 0.005719 0.007711
7.64358 4.75265 4.22028 -0.001218 -0.015517 -0.043408
8.58829 4.09150 5.01381 -0.023740 0.010082 0.120286
9.64855 3.40686 4.43931 0.006112 -0.008027 0.010056
5.40984 5.37819 5.37896 -0.009986 -0.036304 -0.017388
5.13540 6.51899 6.32220 -0.022109 -0.015848 -0.006899
6.24439 7.37211 6.31260 0.002170 0.016021 -0.002983
7.18710 6.88372 5.28849 0.040661 -0.000664 -0.044001
6.39296 8.45255 7.17629 -0.010232 -0.001421 0.003825
5.32270 8.65959 8.03218 0.017357 0.003175 0.010915
4.16933 7.87512 7.99306 -0.020663 -0.013405 -0.004035
4.04223 6.77117 7.14919 -0.000951 -0.002848 -0.007007
3.16712 8.49983 8.89801 -0.024150 0.016179 0.028064
5.12554 9.75892 9.00261 -0.001503 0.029123 0.034957
3.06261 10.78972 9.96681 -0.010753 0.015454 0.010267
1.69900 10.94405 9.69677 -0.014673 -0.011947 -0.018103
1.02942 12.11294 10.04651 -0.006252 0.001357 -0.003649
1.73329 13.19341 10.58426 -0.008682 -0.003026 -0.002355
3.06313 12.99663 10.96943 0.008277 0.019965 0.015628
3.72102 11.80007 10.68780 -0.002839 0.003259 0.006647
1.49026 3.64569 10.00530 0.114818 -0.016694 0.138378
0.09268 3.06705 10.15593 0.002228 -0.039142 0.037358
12.56671 3.59314 9.17389 0.012095 -0.009440 -0.028618
12.96667 4.30847 8.09883 -0.016994 -0.031638 0.037220
0.90378 4.53255 7.82425 0.000194 0.032640 -0.072942
1.86076 4.18878 8.71313 -0.008486 -0.015041 -0.029871
11.07836 5.87211 7.88820 -0.106064 -0.045868 0.242553
10.87025 6.99772 6.97970 0.035204 -0.032360 0.008688
11.51694 6.71117 5.77167 0.002867 0.030002 -0.025103
12.30327 5.46854 5.95994 0.106175 -0.065085 -0.160017
11.39188 7.53852 4.66268 0.040380 -0.003065 -0.102270
10.63465 8.68345 4.87622 -0.017781 0.048406 0.001535
10.11071 9.01693 6.12384 0.025957 -0.018320 0.038375
10.18873 8.17912 7.21971 -0.037088 0.005023 0.098204
9.33580 10.26332 5.99873 -0.086477 0.083727 0.193809
10.10079 9.66720 3.90587 0.045342 0.027502 -0.405155
8.61719 11.69581 4.12591 -0.010279 0.015366 -0.047469
7.82124 11.58327 2.98470 -0.000698 -0.017725 -0.011655
7.02698 12.65340 2.57711 -0.048157 -0.001024 -0.059000
7.02918 0.36961 3.32084 0.015375 0.006301 0.026172
7.87050 0.49531 4.42910 0.004396 0.017472 0.006369
8.66383 12.90658 4.82540 0.050996 -0.000898 0.061056
5.58148 1.73021 1.93506 0.038534 -0.032630 0.020529
4.39484 2.45642 2.03953 -0.048839 0.024093 0.072148
3.75122 2.86920 0.87919 0.024385 -0.015376 -0.009143
4.27977 2.54937 13.03135 -0.052791 0.032369 -0.047794
5.46213 1.81882 12.95159 0.046516 -0.029854 -0.076820
6.13612 1.41389 0.69626 -0.030222 0.017185 -0.008866
12.06125 6.88504 10.89622 -0.018175 0.008682 -0.009874
3.39854 8.49020 1.82594 0.064695 -0.031075 -0.030616
6.18599 2.14903 8.78837 -0.015857 0.009129 -0.021758
8.40256 7.44277 12.30001 0.004345 0.002214 0.009649
13.38930 13.01540 4.37249 0.026842 -0.014111 -0.010899
12.28286 1.05345 10.84909 0.000032 -0.002696 0.014452
6.72029 5.63113 4.87183 0.004830 -0.014279 0.011329
3.76750 9.66727 9.43443 -0.023191 0.008761 0.033406
12.04670 5.03691 7.29909 -0.025852 0.030193 -0.027125
9.31070 10.57811 4.64223 0.038677 -0.022196 0.005499
3.78374 11.09655 6.68671 -0.029033 0.006769 0.101569
12.17558 4.86963 12.05271 0.009611 -0.008202 0.011919
12.53031 8.98833 10.02102 -0.002020 -0.035673 0.005391
3.09971 6.23901 2.42970 0.012287 0.048867 0.010934
3.32294 10.49177 0.60183 -0.015393 -0.005329 -0.007767
12.25503 11.47451 12.57503 0.008653 -0.041885 -0.131654
7.76539 1.04705 10.13126 0.003210 0.017493 0.019794
4.79511 3.82555 7.93491 0.015417 -0.027216 0.013052
9.76147 5.74350 13.21485 -0.017988 0.027856 -0.015291
6.48477 8.41975 11.34440 -0.003461 -0.000179 -0.010701
10.93563 2.77031 2.60423 0.016194 0.027989 0.074046
11.94742 11.28449 5.02409 0.002778 -0.011474 -0.015717
1.50367 1.27329 4.55354 -0.010583 -0.020481 -0.015013
10.34950 13.31350 10.25985 -0.010070 -0.001437 0.005007
2.25550 3.71979 10.97479 -0.058122 -0.023164 0.001880
1.23392 1.01198 10.78685 0.024613 0.006849 0.032186
4.71043 4.42867 5.09258 0.007043 0.005291 -0.011581
8.18270 7.44301 4.84875 -0.007646 -0.015193 -0.004594
2.02761 8.09949 9.10769 -0.003403 0.002578 0.005172
5.93941 10.59822 9.34182 -0.020387 0.000015 0.001880
6.20170 1.44055 3.13329 0.007274 0.011421 0.118839
10.52172 5.66457 8.96616 0.004515 -0.021179 -0.014280
13.05797 4.90482 5.18508 -0.038009 0.043134 -0.008572
8.77788 10.88349 6.90189 0.017182 -0.036754 0.038518
10.24283 9.68608 2.69611 -0.010972 0.003808 0.094962
1.34963 9.91437 11.85797 -0.014297 0.031331 -0.024884
1.04221 5.26689 0.46454 0.012655 -0.035484 0.035030
5.22949 10.36225 2.39824 0.036045 -0.007514 -0.085047
5.38471 11.62473 4.52170 0.025351 0.026465 0.008748
2.21615 9.21020 6.15998 -0.042820 0.011382 0.088862
2.07306 7.93631 4.03862 -0.029769 -0.026954 -0.010887
6.49702 11.56617 6.66750 0.007159 -0.014448 -0.003884
7.51919 0.08816 7.66777 0.007669 0.002825 0.009655
3.60855 1.72625 8.45423 -0.002993 0.020501 0.013374
2.58063 13.14923 7.45750 -0.009088 -0.000435 0.002772
5.36934 6.19326 9.64046 -0.027261 0.009366 -0.027968
8.93812 3.29963 11.79868 0.032302 -0.004987 0.030923
10.28916 7.69327 0.77440 0.018311 -0.029713 0.044274
12.03324 9.43108 0.84458 0.036417 -0.015834 0.045689
10.14400 11.48598 10.98600 -0.013269 0.028789 -0.045395
8.40390 9.74092 10.88273 -0.038102 0.015619 -0.056593
1.24710 11.84636 0.10144 0.032499 -0.027973 -0.072063
1.81039 12.53627 2.41084 0.041124 0.006688 0.034227
11.07612 13.06785 3.23407 -0.021749 0.027610 0.068423
10.51536 12.27774 0.97227 -0.034649 -0.009105 -0.033917
1.47584 1.83594 7.57045 0.041959 0.028075 -0.006432
10.92421 12.22256 7.66880 -0.031851 -0.024406 0.004648
9.80803 1.11483 11.87853 -0.027445 -0.029397 -0.063896
9.16311 1.89180 0.70863 -0.044392 0.002584 0.027511
13.28650 2.68249 1.63606 0.029705 0.029287 0.077570
0.48666 1.85696 12.82131 0.041474 -0.011048 -0.023319
8.97158 4.06766 1.17519 0.007399 0.003605 -0.118411
7.05596 5.24593 2.21690 -0.028862 0.022480 -0.073183
8.49838 4.13967 6.09803 -0.010276 0.003173 0.126874
10.39817 2.90184 5.04718 0.027021 -0.015697 0.063816
7.26620 9.10301 7.18444 0.019655 0.017873 0.001375
3.14802 6.15361 7.13154 -0.025420 -0.012221 -0.001085
1.12403 10.14278 9.24140 -0.013748 -0.017638 -0.010105
13.43107 12.13552 9.88727 -0.016502 -0.005037 -0.005399
3.59191 0.32840 11.48265 0.015886 0.024383 0.013143
4.76084 11.68151 10.97804 0.013146 0.002537 0.009743
13.22902 3.36704 11.16202 0.000224 0.009553 0.084876
11.51040 3.42689 9.37478 -0.031868 -0.012789 0.021548
1.17907 5.01116 6.88724 -0.000075 0.044521 -0.088120
2.91254 4.40479 8.53654 0.028395 0.003459 -0.016917
11.82846 7.28820 3.69860 0.026036 -0.003130 -0.108538
9.73648 8.42571 8.17723 -0.035847 0.000396 0.108549
7.80153 10.64442 2.43478 -0.022857 -0.033702 -0.043961
6.37064 12.53878 1.71839 -0.040372 -0.016838 -0.062084
7.85487 1.43173 4.98002 0.019335 0.037678 0.040895
9.29559 13.00128 5.70353 0.045258 0.010421 0.068332
4.00443 2.70402 3.02420 -0.010593 0.011690 0.116305
2.83210 3.44912 0.95537 -0.037679 0.033896 0.010516
5.88230 1.54093 11.98814 0.012112 -0.011808 -0.110573
7.07142 0.86392 0.62006 0.034963 -0.018903 -0.011555
11.27615 6.63272 10.28986 -0.048705 -0.001334 -0.038159
3.76018 2.87693 12.13645 -0.024356 0.006032 -0.104280
-----------------------------------------------------------------------------------
total drift: -0.048015 -0.052381 0.021395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.3966339050 eV
energy without entropy= -1428.4448993055 energy(sigma->0) = -1428.41272237
d Force = 0.1522677E+00[-0.113E-03, 0.305E+00] d Energy = 0.1543433E+00-0.208E-02
d Force =-0.6351321E+02[-0.644E+02,-0.627E+02] d Ewald =-0.6350952E+02-0.369E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.5128199E-02 (-0.4743679E+00)
number of electron 692.0000047 magnetization
augmentation part 29.5352159 magnetization
free energy = -0.142840176516E+04 energy without entropy= -0.142844881979E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.9849893E-02 (-0.1376706E-01)
number of electron 692.0000047 magnetization
augmentation part 29.5450986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8040
0.8040
free energy = -0.142841161506E+04 energy without entropy= -0.142845946927E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1734724E-02 (-0.5127729E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5361627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
0.9604 1.4924
free energy = -0.142840988033E+04 energy without entropy= -0.142845765351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.2786505E-03 (-0.4120474E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5353001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3104
2.1713 0.8800 0.8800
free energy = -0.142840960168E+04 energy without entropy= -0.142845776023E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.7092443E-05 (-0.5625969E-04)
number of electron 692.0000047 magnetization
augmentation part 29.5362184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.3963 0.9939 0.9939 0.8035
free energy = -0.142840960877E+04 energy without entropy= -0.142845776290E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.4822061E-05 (-0.1505013E-04)
number of electron 692.0000047 magnetization
augmentation part 29.5369927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
2.3491 1.0714 1.0714 0.8703 0.8703
free energy = -0.142840960395E+04 energy without entropy= -0.142845789580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) : 0.6004419E-05 (-0.2412533E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5369927 magnetization
free energy = -0.142840959795E+04 energy without entropy= -0.142845782699E+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 -57.1008 2 -55.1845 3 -55.2019 4 -57.1190 5 -55.0427
6 -55.2487 7 -55.2640 8 -55.1515 9 -57.1956 10 -57.2161
11 -55.3066 12 -54.3911 13 -54.2764 14 -55.8231 15 -54.3319
16 -54.4472 17 -55.6266 18 -54.2103 19 -54.3083 20 -55.3514
21 -54.3606 22 -54.1968 23 -57.3820 24 -55.4864 25 -55.4817
26 -57.4206 27 -55.3858 28 -55.4931 29 -55.4561 30 -55.3054
31 -57.3584 32 -57.4053 33 -55.2681 34 -54.0714 35 -54.0244
36 -55.3794 37 -53.8233 38 -54.0915 39 -55.5358 40 -54.1033
41 -54.2667 42 -55.2075 43 -54.2308 44 -54.0951 45 -57.2594
46 -55.2808 47 -55.3602 48 -57.2530 49 -55.2324 50 -55.4333
51 -55.2014 52 -55.1503 53 -56.8979 54 -57.4463 55 -55.3251
56 -54.1613 57 -54.2554 58 -55.6570 59 -54.1390 60 -54.2302
61 -55.9324 62 -54.3339 63 -54.5120 64 -55.3479 65 -54.6153
66 -54.4555 67 -57.1762 68 -55.3471 69 -55.3489 70 -57.2396
71 -55.1926 72 -55.2941 73 -55.3392 74 -55.2717 75 -57.2810
76 -57.1361 77 -55.2646 78 -54.1276 79 -54.1834 80 -55.7095
81 -54.0916 82 -54.1438 83 -56.4143 84 -54.9880 85 -54.9824
86 -55.9923 87 -55.1391 88 -54.5785 89 -57.8338 90 -55.5495
91 -55.5548 92 -57.6725 93 -55.3615 94 -55.3911 95 -55.3731
96 -55.3519 97 -57.3052 98 -57.2535 99 -55.3867 100 -54.4919
101 -54.3810 102 -55.8090 103 -54.2552 104 -54.4666 105 -55.4142
106 -53.7470 107 -53.8119 108 -53.6080 109 -53.9397 110 -54.0073
111 -70.2126 112 -70.5709 113 -70.8590 114 -70.8273 115 -70.6497
116 -70.5393 117 -70.5573 118 -70.6574 119 -71.1312 120 -70.7242
121 -77.2231 122 -75.8045 123 -75.7765 124 -75.9129 125 -75.9618
126 -76.8224 127 -76.0631 128 -76.1536 129 -76.1147 130 -76.1126
131 -77.2819 132 -76.0509 133 -75.9013 134 -75.4936 135 -75.7200
136 -77.1547 137 -75.8148 138 -75.9820 139 -75.9719 140 -75.8523
141 -77.0933 142 -76.6758 143 -76.4116 144 -76.0372 145 -75.9799
146 -37.9267 147 -38.0725 148 -37.5824 149 -37.6047 150 -37.7172
151 -37.7428 152 -37.4408 153 -37.4642 154 -37.7045 155 -37.6037
156 -38.3736 157 -38.1825 158 -37.2357 159 -37.3641 160 -36.9028
161 -37.2312 162 -37.3029 163 -37.3996 164 -37.5490 165 -37.4141
166 -38.2668 167 -38.1034 168 -37.2118 169 -37.6943 170 -37.3781
171 -37.4096 172 -37.5690 173 -37.6835 174 -37.9814 175 -37.8208
176 -38.1484 177 -38.2373 178 -37.2303 179 -37.6373 180 -37.3247
181 -37.1598 182 -37.8094 183 -38.0820 184 -38.1420 185 -37.7155
186 -38.2916 187 -38.3247 188 -37.6640 189 -37.6948 190 -37.5428
191 -37.7637 192 -36.8395 193 -37.0143 194 -37.3029 195 -37.5496
196 -39.7879 197 -36.7715
E-fermi : -0.3397 XC(G=0): -7.3914 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6419 2.00000
3 -22.6382 2.00000
4 -22.6336 2.00000
5 -22.5960 2.00000
6 -22.5456 2.00000
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343 -0.6702 2.04130
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346 -0.4766 1.90885
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351 1.0666 -0.00000
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358 1.9641 -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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.392
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.392 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.135 -4.363 -0.450 -0.026 -0.312 -0.105 -0.003 -0.070
-4.363 2.236 0.285 0.049 0.239 0.067 0.002 0.045
-0.450 0.285 1.886 -0.200 0.248 0.204 -0.039 0.035
-0.026 0.049 -0.200 1.396 0.208 -0.039 0.118 0.027
-0.312 0.239 0.248 0.208 1.532 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.006 0.006
-0.003 0.002 -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 904.81754 904.81754 904.81754
Ewald -3808.44683 58.87480 -3054.49785 -192.15595 2255.21756 1089.03052
Hartree 5986.63747 9625.32749 6483.30612 -315.51608 1149.17235 190.67685
E(xc) -2773.40691 -2775.32473 -2773.37917 0.99034 5.78165 4.83124
Local -10813.53220-18412.68496-12130.13268 534.63047 -3332.76560 -1201.74194
n-local -1261.00455 -1259.77088 -1259.50551 -8.04180 -0.21727 -5.17652
augment 136.95810 139.23648 140.82182 -0.38213 2.27870 0.28057
Kinetic 11611.10016 11707.12366 11678.08767 -18.13568 -79.44031 -73.50770
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8772161 -12.4005887 -10.4820572 1.3891621 0.0270657 4.3930330
in kB -11.1176764 -8.1687484 -6.9049374 0.9150949 0.0178292 2.8938611
external PRESSURE = -8.7304540 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.133E+02 -.766E+02 0.523E+02 0.145E+02 0.788E+02 -.356E+01 -.113E+01 -.226E+01 -.607E-03 -.875E-03 0.207E-02
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-----------------------------------------------------------------------------------------------
0.897E+01 0.465E+01 0.595E+02 -.338E-13 -.515E-12 0.338E-12 -.899E+01 -.470E+01 -.595E+02 -.119E-01 -.110E-01 0.167E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60108 5.99044 11.80890 -0.016470 0.063468 -0.045272
0.29681 6.68792 12.40302 0.017368 0.006345 0.012994
0.38314 7.96333 11.82695 -0.039095 -0.000381 -0.034015
12.77292 8.08222 10.80006 -0.003117 -0.115654 0.063670
1.30474 8.90780 12.25920 0.033897 -0.032019 0.043744
2.11927 8.48971 13.30324 -0.000860 -0.003233 -0.021354
2.04601 7.20547 0.45782 0.046912 -0.015379 0.045980
1.13969 6.25212 0.01556 -0.042522 -0.003784 -0.043804
2.89985 7.17034 1.67104 -0.015994 0.089181 -0.134938
3.01621 9.31844 0.73742 -0.010935 -0.073798 -0.023901
3.66327 9.06464 3.09404 -0.024888 -0.040559 0.009376
4.59460 10.08982 3.23117 0.052188 0.062713 0.059426
4.67905 10.80483 4.42718 -0.069301 -0.067952 -0.004077
3.82194 10.46850 5.47329 0.030766 0.056821 0.060670
2.89384 9.42948 5.34219 -0.053160 -0.056986 -0.024233
2.81207 8.72573 4.15457 0.056676 0.068408 0.053634
4.46555 12.27008 6.98158 0.007083 0.057381 0.054555
5.85359 12.37114 7.01132 0.021685 0.017452 0.006789
6.43600 0.03092 7.58171 -0.028916 -0.011642 -0.015006
5.62423 1.03862 8.10462 0.029705 -0.003117 -0.009188
4.23252 0.94458 8.03072 -0.046210 0.001981 -0.010816
3.65787 13.29258 7.46422 -0.003505 0.043429 0.011994
7.18281 2.06148 9.79342 -0.057842 0.071705 -0.035446
7.29987 3.43110 10.36313 0.013935 0.025744 0.018453
6.33806 4.24482 9.75643 -0.019698 -0.045080 -0.037272
5.65010 3.44853 8.71907 0.092416 -0.035169 0.076382
6.13017 5.57409 10.10670 0.050803 0.038670 0.060394
7.00635 6.05822 11.07015 -0.010161 -0.015928 -0.013591
7.98846 5.25266 11.65215 0.007083 0.024083 0.019811
8.16129 3.90905 11.34397 -0.040908 -0.017913 -0.035353
8.84374 6.10594 12.50228 -0.110762 0.039848 -0.071256
7.19894 7.45157 11.55287 0.012343 -0.047931 0.001835
9.26097 8.56259 12.49193 0.055484 0.078528 0.000305
10.26856 8.50285 0.05805 -0.044968 -0.032250 -0.014508
11.25837 9.47453 0.08615 0.053931 0.045087 -0.007443
11.22650 10.53120 12.58280 -0.081756 -0.098672 -0.064062
10.18664 10.63633 11.65927 0.034016 0.023317 -0.000230
9.20673 9.65253 11.60685 -0.041999 -0.058843 0.009460
12.58141 11.97226 0.41928 -0.032351 -0.017177 -0.107356
0.44981 12.10420 0.79043 0.062583 0.021597 0.067989
0.77056 12.50378 2.09444 -0.041822 -0.035937 -0.161233
13.20823 12.80294 2.97986 0.038524 0.003815 -0.010572
11.87402 12.77798 2.55719 -0.074336 -0.019444 -0.125884
11.55320 12.34795 1.28596 0.057837 0.017192 0.031177
12.55778 12.31667 5.26286 0.023884 0.010566 0.027272
12.61125 13.03221 6.53903 -0.006934 -0.039868 -0.058175
0.19322 0.48206 6.47212 0.039240 0.029285 0.021772
0.67657 0.53557 5.05264 -0.040770 -0.047156 0.039797
0.61557 1.17510 7.60107 -0.066182 -0.048225 0.015230
13.31491 0.96715 8.74611 0.035851 0.015274 -0.020140
12.15246 0.20266 8.72091 -0.037563 -0.007127 0.025880
11.78412 12.88818 7.63768 0.065202 0.054957 0.011982
11.45731 0.30743 10.01148 0.020284 -0.001616 -0.032867
0.04609 1.49389 10.15551 0.025129 -0.045202 -0.020977
11.92369 1.47344 12.15671 0.026197 0.017190 0.052960
10.57452 1.48571 12.54950 -0.088000 0.030021 0.111365
10.20832 1.93154 0.41515 0.068393 -0.023158 -0.067750
11.18411 2.39617 1.29745 -0.055672 0.010775 0.075593
12.52790 2.36493 0.92669 0.086090 -0.020665 -0.064176
12.90171 1.89367 13.07467 -0.039638 0.039550 0.121876
9.78911 3.38439 3.04616 -0.126703 0.083318 0.175415
8.84014 4.02928 2.24504 0.038354 -0.021520 -0.078160
7.77292 4.71045 2.83371 -0.011545 -0.001907 0.100466
7.64297 4.75227 4.22108 0.069309 -0.073543 -0.135111
8.58766 4.09159 5.01891 -0.032525 0.015973 0.082007
9.64804 3.40683 4.44292 0.011741 -0.005464 -0.085245
5.40959 5.37682 5.37824 0.039661 0.042820 0.005156
5.13503 6.51830 6.32149 -0.025818 -0.002358 0.005128
6.24385 7.37217 6.31215 0.039777 0.021928 -0.019119
7.18829 6.88312 5.28647 -0.042893 0.004018 0.030306
6.39349 8.45328 7.17650 -0.044792 -0.036002 -0.002387
5.32265 8.65950 8.03324 0.012928 0.010697 0.004089
4.16878 7.87516 7.99313 -0.022018 -0.011900 0.004652
4.04131 6.77022 7.14861 0.023426 0.041393 0.014461
3.16610 8.50093 8.89957 0.012842 -0.010234 -0.006550
5.12507 9.75996 9.00426 -0.041807 -0.035084 0.000232
3.06177 10.78993 9.96692 -0.011445 0.060736 0.042804
1.69835 10.94354 9.69585 -0.023492 0.004679 -0.007235
1.02879 12.11258 10.04609 0.002670 0.024568 0.004280
1.73303 13.19364 10.58431 0.010182 -0.026247 0.008300
3.06336 12.99750 10.97014 0.011454 0.015712 0.012715
3.72110 11.80073 10.68849 -0.011020 -0.013348 -0.005279
1.49264 3.64403 10.00963 0.053842 0.026110 -0.069976
0.09340 3.06413 10.15693 -0.047514 0.072794 0.186290
12.56612 3.59115 9.17444 0.066655 0.029628 -0.063722
12.96672 4.30811 8.09880 -0.087029 -0.015391 0.007603
0.90271 4.53414 7.82059 0.124753 -0.008387 0.015553
1.86175 4.18834 8.71065 -0.100986 -0.022323 0.050786
11.07511 5.87080 7.89625 0.083143 0.009533 -0.214255
10.87109 6.99700 6.98183 0.029238 -0.048010 -0.013071
11.51808 6.71176 5.76935 -0.030725 0.052663 0.016455
12.30622 5.46722 5.95388 -0.173086 0.139481 0.140154
11.39290 7.54023 4.65746 0.038026 -0.063639 0.017901
10.63505 8.68466 4.87456 -0.046563 0.085266 -0.011672
10.11131 9.01721 6.12681 0.017633 -0.028163 -0.026507
10.18765 8.17763 7.22483 -0.018209 0.063075 -0.000597
9.33330 10.26512 6.00669 0.112438 -0.085394 -0.236387
10.10240 9.66824 3.89301 -0.060116 -0.013202 0.579102
8.61777 11.69646 4.12480 -0.008619 -0.013134 -0.014968
7.81995 11.58249 2.98253 0.033309 0.010552 0.033827
7.02510 12.65294 2.57461 -0.050549 0.041346 -0.040218
7.02868 0.37036 3.32071 0.125369 -0.097983 0.120714
7.87197 0.49591 4.43080 -0.015096 0.009311 -0.019865
8.66579 12.90696 4.82785 0.042377 -0.003029 0.033156
5.58135 1.72968 1.93744 0.082073 -0.030200 0.022990
4.39435 2.45634 2.04383 -0.104880 0.065079 -0.019986
3.75024 2.86983 0.87929 0.111322 -0.070171 -0.012312
4.27932 2.54963 13.02726 -0.102958 0.059596 0.049314
5.46235 1.81862 12.94677 0.087117 -0.053970 0.010319
6.13666 1.41350 0.69503 -0.094235 0.056383 0.021680
12.06018 6.88577 10.89550 -0.071171 -0.028415 -0.041320
3.40195 8.48793 1.82363 0.064988 0.001456 0.038944
6.18471 2.14936 8.78670 0.037554 -0.001569 0.027514
8.40296 7.44323 12.30068 0.013726 -0.002103 0.021468
13.39101 13.01468 4.37159 0.014193 -0.015210 0.006052
12.28306 1.05348 10.85024 -0.029773 -0.039191 -0.012679
6.72094 5.62973 4.87198 -0.022589 0.025237 0.012145
3.76581 9.66816 9.43665 0.041445 -0.036049 -0.004772
12.04541 5.03826 7.29773 0.019772 -0.072037 0.086503
9.31228 10.57783 4.64152 -0.027090 0.034261 0.039652
3.78237 11.09825 6.69402 -0.017966 -0.112437 -0.098618
12.17593 4.86874 12.05350 -0.004576 -0.020738 0.010852
12.52936 8.98913 10.01883 -0.028988 0.068422 -0.078788
3.10107 6.23892 2.43265 0.027858 -0.067163 0.097760
3.32218 10.49214 0.60124 0.000553 0.022215 -0.008240
12.25508 11.47147 12.56650 0.061439 0.066089 0.085498
7.76609 1.04720 10.13272 0.015209 -0.029795 0.017145
4.79335 3.82507 7.93320 -0.079458 0.020548 -0.072669
9.76304 5.74410 13.21604 0.100885 -0.008961 0.072357
6.48427 8.42013 11.34368 -0.006155 0.025490 -0.005902
10.93592 2.77244 2.60965 0.087223 -0.049348 -0.100543
11.94729 11.28336 5.02304 0.019005 0.005360 -0.018810
1.50441 1.27332 4.55179 0.045506 0.029136 -0.051653
10.34828 13.31315 10.26033 -0.001624 0.010331 0.010456
2.25581 3.71877 10.97939 -0.039858 -0.009641 -0.005484
1.23559 1.01219 10.78879 -0.030485 0.005724 0.009172
4.71048 4.42840 5.09174 -0.031536 -0.051663 -0.029146
8.18344 7.44275 4.84793 0.012577 -0.011215 -0.025338
2.02704 8.09952 9.10807 -0.025110 0.002958 0.013627
5.93877 10.59879 9.34218 0.004917 0.034349 0.020641
6.20295 1.44060 3.14109 -0.118551 0.081855 -0.122139
10.51909 5.66233 8.97089 -0.052868 -0.054701 0.114174
13.05862 4.90519 5.18161 0.110534 -0.081975 -0.147303
8.77670 10.88383 6.90767 -0.050719 0.042559 0.113519
10.24338 9.68648 2.69170 0.041583 0.030159 -0.452002
1.34888 9.91592 11.85673 -0.023220 0.027334 -0.033361
1.04288 5.26485 0.46649 0.018093 -0.009583 0.025759
5.23186 10.36201 2.39306 -0.004668 -0.020774 -0.020486
5.38570 11.62570 4.52214 0.019478 0.021548 0.004778
2.21344 9.21070 6.16527 0.004037 0.024400 0.022913
2.07174 7.93522 4.03808 -0.006605 -0.002183 -0.000206
6.49742 11.56538 6.66727 0.000207 -0.013143 -0.001779
7.51945 0.08831 7.66831 0.004313 0.003129 0.007829
3.60826 1.72750 8.45504 0.009604 0.001160 0.003209
2.58022 13.14923 7.45765 0.010347 -0.001491 0.003159
5.36790 6.19379 9.63896 -0.018210 -0.002199 -0.023548
8.93982 3.29937 11.80034 0.027832 0.004392 0.030653
10.29018 7.69122 0.77721 0.013367 0.011904 0.004198
12.03569 9.43019 0.84753 0.000419 -0.006748 -0.003997
10.14325 11.48792 10.98321 -0.005840 -0.011440 -0.011112
8.40144 9.74181 10.87926 -0.004845 0.005771 -0.018822
1.24905 11.84477 0.09736 -0.005679 -0.013096 -0.034712
1.81230 12.53661 2.41262 0.011984 0.003381 0.018157
11.07477 13.06943 3.23795 0.024681 0.009210 0.019958
10.51391 12.27728 0.97051 -0.007444 -0.004400 -0.017965
1.47768 1.83712 7.57010 0.039616 0.025663 -0.004471
10.92304 12.22167 7.66906 -0.048344 -0.038989 0.003791
9.80634 1.11312 11.87487 0.015622 -0.004936 -0.018258
9.16100 1.89194 0.71004 -0.013364 0.004329 0.019577
13.28838 2.68421 1.64057 -0.014578 0.007281 0.027841
0.48863 1.85636 12.82011 0.003893 -0.010594 -0.011864
8.97214 4.06789 1.16726 -0.000191 -0.003352 -0.001574
7.05438 5.24717 2.21291 0.005458 -0.005664 -0.026962
8.49771 4.13989 6.10630 -0.009960 0.004449 0.015610
10.39974 2.90093 5.05072 -0.013180 0.011339 0.025275
7.26699 9.10378 7.18452 0.009182 0.009161 0.001135
3.14687 6.15314 7.13150 -0.026105 -0.014319 -0.002310
1.12318 10.14166 9.24075 -0.003588 -0.004588 -0.004989
13.43018 12.13525 9.88697 -0.007937 -0.003142 -0.003817
3.59298 0.32999 11.48353 -0.006250 -0.000530 -0.002722
4.76160 11.68164 10.97859 -0.010044 0.003623 0.004060
13.22869 3.36787 11.16777 0.043197 -0.034544 -0.067915
11.50907 3.42629 9.37587 -0.008251 -0.014556 0.016591
1.17930 5.01397 6.88166 -0.027716 0.004819 -0.010323
2.91364 4.40489 8.53567 0.025611 0.005491 -0.027398
11.83036 7.28774 3.69164 -0.011861 0.022378 -0.035220
9.73405 8.42600 8.18413 0.002746 -0.026043 0.030591
7.80022 10.64248 2.43232 -0.020544 -0.000430 -0.020146
6.36795 12.53774 1.71434 -0.007801 -0.003256 -0.009176
7.85592 1.43407 4.98243 0.014851 -0.016324 0.005095
9.29864 13.00196 5.70809 0.001146 -0.005309 -0.001967
4.00347 2.70491 3.03153 0.022196 -0.009685 0.013487
2.83055 3.45068 0.95591 -0.008173 0.013860 0.004065
5.88331 1.54006 11.98129 -0.013691 0.004311 -0.032080
7.07282 0.86320 0.61950 0.009257 -0.003811 -0.011230
11.27314 6.63257 10.28757 0.034161 0.018458 0.036608
3.75846 2.87749 12.13007 0.012148 -0.014773 -0.018698
-----------------------------------------------------------------------------------
total drift: -0.035167 -0.059314 0.013155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4095979473 eV
energy without entropy= -1428.4578269928 energy(sigma->0) = -1428.42567430
d Force = 0.1304980E-01[-0.160E-01, 0.421E-01] d Energy = 0.1296404E-01 0.858E-04
d Force = 0.4519676E+02[ 0.450E+02, 0.454E+02] d Ewald = 0.4519669E+02 0.732E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.012964 1 .order -0.013050 -0.042071 0.015971
(g-gl).g = 0.495E-01 g.g = 0.497E-01 gl.gl = 0.123E+00
g(Force) = 0.497E-01 g(Stress)= 0.000E+00 ortho = 0.146E-03
gamma = 0.40365
trial = 0.84562
opt step = 0.61143 (harmonic = 0.61293) maximal distance =0.00598130
next E = -1428.411811 (d E = -0.01518)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1570288E-02 (-0.3629328E-01)
number of electron 692.0000048 magnetization
augmentation part 29.5436525 magnetization
free energy = -0.142841117424E+04 energy without entropy= -0.142845980685E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.7667419E-03 (-0.1038506E-02)
number of electron 692.0000048 magnetization
augmentation part 29.5409697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
0.7982
free energy = -0.142841194098E+04 energy without entropy= -0.142846036141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) : 0.1276940E-03 (-0.3764023E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5433906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
0.9514 1.5244
free energy = -0.142841181329E+04 energy without entropy= -0.142846027316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1876071E-04 (-0.3143710E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5436323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
2.1636 0.8830 0.8830
free energy = -0.142841179453E+04 energy without entropy= -0.142846016760E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1453809E-05 (-0.4128318E-05)
number of electron 692.0000048 magnetization
augmentation part 29.5436323 magnetization
free energy = -0.142841179598E+04 energy without entropy= -0.142846020387E+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 -57.1009 2 -55.1840 3 -55.2020 4 -57.1191 5 -55.0428
6 -55.2481 7 -55.2640 8 -55.1514 9 -57.1940 10 -57.2142
11 -55.3023 12 -54.3861 13 -54.2707 14 -55.8195 15 -54.3257
16 -54.4421 17 -55.6290 18 -54.2112 19 -54.3096 20 -55.3538
21 -54.3623 22 -54.1989 23 -57.3813 24 -55.4868 25 -55.4825
26 -57.4208 27 -55.3868 28 -55.4937 29 -55.4573 30 -55.3062
31 -57.3576 32 -57.4060 33 -55.2681 34 -54.0704 35 -54.0231
36 -55.3791 37 -53.8238 38 -54.0913 39 -55.5331 40 -54.0986
41 -54.2635 42 -55.2050 43 -54.2272 44 -54.0897 45 -57.2599
46 -55.2813 47 -55.3610 48 -57.2531 49 -55.2331 50 -55.4337
51 -55.2021 52 -55.1508 53 -56.8970 54 -57.4483 55 -55.3238
56 -54.1592 57 -54.2523 58 -55.6564 59 -54.1357 60 -54.2281
61 -55.9314 62 -54.3325 63 -54.5106 64 -55.3488 65 -54.6143
66 -54.4558 67 -57.1766 68 -55.3478 69 -55.3494 70 -57.2408
71 -55.1926 72 -55.2942 73 -55.3395 74 -55.2719 75 -57.2813
76 -57.1353 77 -55.2654 78 -54.1280 79 -54.1839 80 -55.7106
81 -54.0920 82 -54.1441 83 -56.4106 84 -54.9879 85 -54.9843
86 -55.9958 87 -55.1384 88 -54.5777 89 -57.8331 90 -55.5508
91 -55.5560 92 -57.6723 93 -55.3628 94 -55.3926 95 -55.3737
96 -55.3526 97 -57.3038 98 -57.2513 99 -55.3922 100 -54.4934
101 -54.3817 102 -55.8112 103 -54.2578 104 -54.4688 105 -55.4117
106 -53.7407 107 -53.8057 108 -53.6025 109 -53.9340 110 -54.0015
111 -70.2181 112 -70.5735 113 -70.8641 114 -70.8298 115 -70.6513
116 -70.5384 117 -70.5589 118 -70.6578 119 -71.1428 120 -70.7407
121 -77.2228 122 -75.8029 123 -75.7724 124 -75.9073 125 -75.9584
126 -76.8220 127 -76.0596 128 -76.1501 129 -76.1093 130 -76.1125
131 -77.2821 132 -76.0512 133 -75.8997 134 -75.4919 135 -75.7152
136 -77.1566 137 -75.8136 138 -75.9823 139 -75.9722 140 -75.8502
141 -77.0945 142 -76.6671 143 -76.4037 144 -76.0281 145 -75.9623
146 -37.9258 147 -38.0736 148 -37.5842 149 -37.6048 150 -37.7196
151 -37.7432 152 -37.4408 153 -37.4647 154 -37.7060 155 -37.6062
156 -38.3750 157 -38.1837 158 -37.2384 159 -37.3676 160 -36.9072
161 -37.2348 162 -37.3054 163 -37.4005 164 -37.5521 165 -37.4161
166 -38.2681 167 -38.1010 168 -37.2154 169 -37.6966 170 -37.3818
171 -37.4121 172 -37.5753 173 -37.6876 174 -37.9875 175 -37.8264
176 -38.1482 177 -38.2374 178 -37.2301 179 -37.6385 180 -37.3266
181 -37.1607 182 -37.8227 183 -38.0847 184 -38.1468 185 -37.7171
186 -38.2962 187 -38.3296 188 -37.6668 189 -37.6999 190 -37.5498
191 -37.7697 192 -36.8437 193 -37.0155 194 -37.3052 195 -37.5516
196 -39.7983 197 -36.7751
E-fermi : -0.3411 XC(G=0): -7.3904 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9703 2.00000
2 -22.6448 2.00000
3 -22.6408 2.00000
4 -22.6350 2.00000
5 -22.5937 2.00000
6 -22.5440 2.00000
7 -22.5425 2.00000
8 -22.5170 2.00000
9 -22.4456 2.00000
10 -22.4162 2.00000
11 -22.3696 2.00000
12 -22.3661 2.00000
13 -22.3150 2.00000
14 -22.2616 2.00000
15 -22.1861 2.00000
16 -22.0694 2.00000
17 -22.0524 2.00000
18 -21.9767 2.00000
19 -21.8922 2.00000
20 -21.8605 2.00000
21 -21.8451 2.00000
22 -21.8261 2.00000
23 -21.7668 2.00000
24 -21.7036 2.00000
25 -21.4478 2.00000
26 -20.2528 2.00000
27 -19.9193 2.00000
28 -19.8548 2.00000
29 -19.8434 2.00000
30 -19.7743 2.00000
31 -19.7389 2.00000
32 -19.7167 2.00000
33 -19.6747 2.00000
34 -19.6273 2.00000
35 -19.3434 2.00000
36 -18.1297 2.00000
37 -18.0666 2.00000
38 -17.9642 2.00000
39 -17.9062 2.00000
40 -17.7212 2.00000
41 -17.2508 2.00000
42 -17.0968 2.00000
43 -17.0775 2.00000
44 -16.9398 2.00000
45 -16.8718 2.00000
46 -16.8178 2.00000
47 -16.7285 2.00000
48 -16.6545 2.00000
49 -16.5534 2.00000
50 -16.3661 2.00000
51 -15.9849 2.00000
52 -15.9173 2.00000
53 -15.8270 2.00000
54 -15.7220 2.00000
55 -15.5831 2.00000
56 -15.3404 2.00000
57 -15.2397 2.00000
58 -15.2172 2.00000
59 -15.0440 2.00000
60 -14.9830 2.00000
61 -14.9666 2.00000
62 -14.7472 2.00000
63 -14.7117 2.00000
64 -14.6822 2.00000
65 -14.3922 2.00000
66 -14.2952 2.00000
67 -14.2496 2.00000
68 -14.1884 2.00000
69 -14.1547 2.00000
70 -14.1357 2.00000
71 -14.0444 2.00000
72 -14.0052 2.00000
73 -13.9597 2.00000
74 -13.9286 2.00000
75 -13.8815 2.00000
76 -13.8217 2.00000
77 -13.6676 2.00000
78 -13.6046 2.00000
79 -13.4477 2.00000
80 -13.3380 2.00000
81 -13.0099 2.00000
82 -12.8801 2.00000
83 -12.8527 2.00000
84 -12.7501 2.00000
85 -12.6238 2.00000
86 -12.5395 2.00000
87 -12.5231 2.00000
88 -12.4617 2.00000
89 -12.4099 2.00000
90 -12.2481 2.00000
91 -12.1382 2.00000
92 -11.9716 2.00000
93 -11.9311 2.00000
94 -11.7155 2.00000
95 -11.6734 2.00000
96 -11.5846 2.00000
97 -11.4239 2.00000
98 -11.4067 2.00000
99 -11.2768 2.00000
100 -11.1720 2.00000
101 -11.1465 2.00000
102 -11.0278 2.00000
103 -11.0058 2.00000
104 -10.9588 2.00000
105 -10.9392 2.00000
106 -10.8658 2.00000
107 -10.7994 2.00000
108 -10.6504 2.00000
109 -10.6083 2.00000
110 -10.5260 2.00000
111 -10.5040 2.00000
112 -10.4941 2.00000
113 -10.3790 2.00000
114 -10.3423 2.00000
115 -10.2973 2.00000
116 -10.2299 2.00000
117 -10.2281 2.00000
118 -10.1572 2.00000
119 -10.1462 2.00000
120 -10.0646 2.00000
121 -10.0120 2.00000
122 -9.9679 2.00000
123 -9.8758 2.00000
124 -9.7570 2.00000
125 -9.6720 2.00000
126 -9.5298 2.00000
127 -9.4249 2.00000
128 -9.3786 2.00000
129 -9.2800 2.00000
130 -9.1755 2.00000
131 -9.1357 2.00000
132 -9.0805 2.00000
133 -9.0572 2.00000
134 -9.0065 2.00000
135 -8.9078 2.00000
136 -8.8179 2.00000
137 -8.7802 2.00000
138 -8.7606 2.00000
139 -8.7451 2.00000
140 -8.6653 2.00000
141 -8.6541 2.00000
142 -8.4245 2.00000
143 -8.3615 2.00000
144 -8.3066 2.00000
145 -8.2445 2.00000
146 -8.1066 2.00000
147 -8.0686 2.00000
148 -8.0410 2.00000
149 -7.9781 2.00000
150 -7.8701 2.00000
151 -7.8273 2.00000
152 -7.8074 2.00000
153 -7.7620 2.00000
154 -7.7531 2.00000
155 -7.6807 2.00000
156 -7.6382 2.00000
157 -7.5944 2.00000
158 -7.5352 2.00000
159 -7.4923 2.00000
160 -7.3878 2.00000
161 -7.3516 2.00000
162 -7.3036 2.00000
163 -7.2581 2.00000
164 -7.1736 2.00000
165 -7.1550 2.00000
166 -7.1124 2.00000
167 -7.1025 2.00000
168 -7.0816 2.00000
169 -7.0774 2.00000
170 -7.0602 2.00000
171 -7.0150 2.00000
172 -6.9905 2.00000
173 -6.9795 2.00000
174 -6.9700 2.00000
175 -6.9241 2.00000
176 -6.8885 2.00000
177 -6.8734 2.00000
178 -6.8522 2.00000
179 -6.8158 2.00000
180 -6.7843 2.00000
181 -6.7717 2.00000
182 -6.7550 2.00000
183 -6.7082 2.00000
184 -6.6975 2.00000
185 -6.6466 2.00000
186 -6.6452 2.00000
187 -6.6175 2.00000
188 -6.5953 2.00000
189 -6.5455 2.00000
190 -6.5259 2.00000
191 -6.4765 2.00000
192 -6.4347 2.00000
193 -6.4108 2.00000
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195 -6.3525 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 904.81754 904.81754 904.81754
Ewald -3807.57210 62.29742 -3046.31456 -194.73322 2256.13436 1092.68602
Hartree 5988.74151 9628.98822 6488.57715 -316.93203 1149.44563 192.55421
E(xc) -2773.66272 -2775.57792 -2773.62936 0.98736 5.78333 4.83750
Local -10816.60104-18419.85203-12142.81590 538.45302 -3333.84216 -1206.96732
n-local -1261.37027 -1260.08535 -1260.01596 -8.04945 -0.23056 -5.18323
augment 136.93180 139.20777 140.79770 -0.38095 2.27757 0.27555
Kinetic 11612.54216 11708.13690 11680.36060 -17.99818 -79.46346 -73.71170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1731160 -12.0674387 -8.2227869 1.3465573 0.1047102 4.4910291
in kB -10.6538584 -7.9492896 -5.4166685 0.8870295 0.0689767 2.9584150
external PRESSURE = -8.0066055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.476E+02 0.296E+02 0.113E+02 -.535E+02 -.297E+02 -.122E+02 0.589E+01 0.378E-01 0.825E+00 -.403E-04 0.439E-05 0.195E-03
-.455E+02 -.330E+02 -.475E+02 0.483E+02 0.373E+02 0.502E+02 -.282E+01 -.427E+01 -.278E+01 -.299E-03 -.329E-03 -.214E-03
-.679E+02 -.705E+01 -.523E+02 0.737E+02 0.638E+01 0.538E+02 -.576E+01 0.668E+00 -.154E+01 -.251E-03 -.904E-04 -.139E-03
0.636E+01 -.261E+02 -.574E+02 -.804E+01 0.277E+02 0.625E+02 0.172E+01 -.167E+01 -.514E+01 -.635E-04 0.394E-05 -.426E-03
0.733E+02 0.117E+02 0.213E+00 -.791E+02 -.125E+02 0.920E+00 0.574E+01 0.794E+00 -.112E+01 0.453E-03 0.110E-03 -.377E-04
-.340E+02 -.272E+02 0.652E+02 0.356E+02 0.297E+02 -.703E+02 -.155E+01 -.250E+01 0.515E+01 -.203E-03 -.710E-05 0.618E-03
-.412E+02 -.187E+02 0.137E+02 0.470E+02 0.198E+02 -.147E+02 -.578E+01 -.112E+01 0.966E+00 -.661E-03 0.884E-04 0.150E-03
-.409E+02 0.217E+02 0.632E+02 0.433E+02 -.230E+02 -.685E+02 -.236E+01 0.138E+01 0.525E+01 -.274E-03 -.209E-04 0.355E-03
0.244E+02 -.180E+02 -.568E+02 -.268E+02 0.193E+02 0.621E+02 0.243E+01 -.141E+01 -.522E+01 0.197E-03 -.226E-03 -.210E-03
0.230E+02 0.497E+02 0.547E+02 -.230E+02 -.548E+02 -.577E+02 0.407E-01 0.506E+01 0.299E+01 0.531E-04 -.192E-04 -.196E-03
0.382E+02 0.215E+02 0.613E+02 -.417E+02 -.221E+02 -.660E+02 0.354E+01 0.630E+00 0.463E+01 0.761E-04 -.438E-03 -.366E-03
-.217E+00 -.462E+02 -.370E+02 0.111E+00 0.513E+02 0.400E+02 0.121E+00 -.508E+01 -.293E+01 0.668E-03 0.437E-03 0.501E-03
-.277E+02 -.339E+02 -.466E+02 0.310E+02 0.344E+02 0.514E+02 -.335E+01 -.499E+00 -.477E+01 0.244E-03 0.190E-03 0.343E-04
0.380E+02 -.159E+02 -.445E+02 -.401E+02 0.173E+02 0.499E+02 0.212E+01 -.137E+01 -.534E+01 -.280E-03 0.188E-03 -.201E-03
0.440E+02 -.293E+02 -.180E+02 -.488E+02 0.324E+02 0.185E+02 0.485E+01 -.309E+01 -.427E+00 0.319E-03 -.394E-03 -.109E-03
-.144E+02 0.261E+02 0.246E+02 0.166E+02 -.276E+02 -.297E+02 -.224E+01 0.153E+01 0.508E+01 0.399E-04 0.271E-04 0.133E-03
-.398E+02 0.358E+02 0.208E+02 0.448E+02 -.387E+02 -.213E+02 -.496E+01 0.293E+01 0.461E+00 0.286E-04 0.127E-03 -.341E-03
0.560E+02 0.212E+01 0.312E+02 -.616E+02 -.395E+01 -.354E+02 0.559E+01 0.184E+01 0.428E+01 0.213E-03 0.415E-04 0.308E-03
0.924E+01 -.183E+02 0.175E+02 -.122E+02 0.201E+02 -.224E+02 0.293E+01 -.185E+01 0.485E+01 -.216E-03 0.969E-04 -.177E-03
-----------------------------------------------------------------------------------------------
0.887E+01 0.470E+01 0.598E+02 0.782E-13 0.320E-12 0.168E-11 -.890E+01 -.477E+01 -.598E+02 -.291E-02 0.812E-02 -.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60109 5.99077 11.80868 -0.014258 0.038751 -0.029917
0.29671 6.68826 12.40283 0.018706 -0.003181 0.017682
0.38348 7.96342 11.82712 -0.035548 -0.002455 -0.028517
12.77345 8.08139 10.80088 -0.016508 -0.055591 0.018581
1.30530 8.90752 12.26000 0.018662 -0.020806 0.023479
2.11935 8.48965 13.30401 -0.005685 0.001368 -0.033540
2.04583 7.20548 0.45796 0.039510 -0.010906 0.033460
1.13933 6.25252 0.01512 -0.029593 -0.009322 -0.029291
2.89929 7.17118 1.67018 0.001295 0.036331 -0.071527
3.01591 9.31832 0.73808 -0.002328 -0.048801 -0.030091
3.66265 9.06519 3.09415 -0.015653 -0.046823 0.004620
4.59410 10.08985 3.23196 0.053994 0.055180 0.034993
4.67884 10.80458 4.42723 -0.052614 -0.053612 -0.008051
3.82207 10.46817 5.47254 0.026891 0.055951 0.061139
2.89422 9.42933 5.34127 -0.051611 -0.049181 -0.009087
2.81218 8.72596 4.15427 0.044682 0.054445 0.050191
4.46553 12.27000 6.98151 0.004223 0.045067 0.042226
5.85353 12.37132 7.01147 0.018763 0.011742 0.003143
6.43592 0.03102 7.58176 -0.022581 -0.011247 -0.012395
5.62444 1.03868 8.10484 0.020333 -0.004226 -0.011433
4.23262 0.94441 8.03069 -0.038358 0.001611 -0.008519
3.65784 13.29247 7.46428 0.000350 0.035549 0.008883
7.18248 2.06174 9.79319 -0.034617 0.042954 -0.021428
7.29962 3.43110 10.36280 0.018150 0.020753 0.022899
6.33808 4.24490 9.75654 -0.015289 -0.037208 -0.030635
5.65104 3.44845 8.71992 0.036923 -0.018219 0.027138
6.13063 5.57421 10.10712 0.032884 0.029623 0.041857
7.00653 6.05816 11.07017 -0.014762 -0.012580 -0.014666
7.98827 5.25241 11.65172 0.008999 0.023440 0.022567
8.16078 3.90882 11.34333 -0.024849 -0.012711 -0.018779
8.84278 6.10590 12.50151 -0.049207 0.024924 -0.026765
7.19900 7.45122 11.55283 0.005591 -0.026160 0.001246
9.26097 8.56265 12.49192 0.043879 0.059583 0.001425
10.26817 8.50315 0.05763 -0.031740 -0.033418 -0.003993
11.25788 9.47477 0.08581 0.052950 0.033464 0.002135
11.22637 10.53123 12.58309 -0.059614 -0.074094 -0.053375
10.18699 10.63615 11.65983 0.023252 0.023817 -0.009597
9.20713 9.65227 11.60753 -0.041673 -0.043010 -0.004501
12.58141 11.97244 0.42012 -0.030107 -0.018086 -0.099279
0.44961 12.10440 0.79136 0.056814 0.015672 0.044465
0.77014 12.50362 2.09441 -0.028585 -0.025719 -0.127616
13.20811 12.80256 2.98011 0.035336 0.009436 -0.008699
11.87417 12.77760 2.55669 -0.065510 -0.011395 -0.096272
11.55343 12.34788 1.28617 0.044181 0.017268 0.029587
12.55771 12.31705 5.26316 0.017655 -0.000194 0.015300
12.61126 13.03238 6.53876 -0.011881 -0.036991 -0.035595
0.19307 0.48203 6.47222 0.036796 0.028002 0.018651
0.67602 0.53547 5.05329 -0.013521 -0.026900 0.012577
0.61501 1.17486 7.60112 -0.046204 -0.036967 0.010100
13.31495 0.96700 8.74602 0.033073 0.017463 -0.016746
12.15266 0.20268 8.72104 -0.037394 -0.011085 0.014183
11.78460 12.88857 7.63768 0.047281 0.039838 0.008576
11.45767 0.30738 10.01111 0.007377 -0.001241 -0.017504
0.04636 1.49380 10.15474 0.014668 -0.034171 -0.001791
11.92375 1.47360 12.15672 0.023594 0.009909 0.037146
10.57477 1.48595 12.55007 -0.075966 0.020400 0.080624
10.20870 1.93144 0.41490 0.049291 -0.017819 -0.053673
11.18392 2.39596 1.29707 -0.043674 0.012413 0.067024
12.52763 2.36463 0.92594 0.075302 -0.013208 -0.042875
12.90141 1.89374 13.07477 -0.029244 0.030484 0.095209
9.78899 3.38447 3.04631 -0.093339 0.060622 0.140210
8.84014 4.02931 2.24638 0.031536 -0.017466 -0.089726
7.77309 4.71043 2.83453 -0.014561 0.000539 0.074791
7.64314 4.75237 4.22086 0.049547 -0.057544 -0.109585
8.58783 4.09156 5.01749 -0.029630 0.014226 0.094128
9.64818 3.40684 4.44192 0.010565 -0.005979 -0.059298
5.40966 5.37720 5.37844 0.025868 0.022189 -0.000405
5.13513 6.51849 6.32169 -0.024582 -0.006386 0.001705
6.24400 7.37216 6.31228 0.029681 0.020361 -0.014825
7.18796 6.88328 5.28703 -0.019668 0.003097 0.009727
6.39334 8.45308 7.17644 -0.035347 -0.026090 -0.000795
5.32267 8.65953 8.03295 0.014466 0.009055 0.005942
4.16893 7.87515 7.99311 -0.021775 -0.012314 0.002319
4.04157 6.77048 7.14877 0.016469 0.028716 0.008291
3.16639 8.50063 8.89914 0.002846 -0.002778 0.002831
5.12520 9.75967 9.00380 -0.031346 -0.017283 0.009952
3.06200 10.78987 9.96689 -0.011491 0.048226 0.033728
1.69853 10.94369 9.69610 -0.019912 -0.000367 -0.009701
1.02896 12.11268 10.04621 -0.000022 0.018474 0.002180
1.73310 13.19357 10.58430 0.004968 -0.020272 0.005218
3.06330 12.99726 10.96994 0.010322 0.017040 0.013537
3.72108 11.80055 10.68830 -0.008869 -0.008912 -0.002091
1.49198 3.64449 10.00843 0.070464 0.014450 -0.012554
0.09320 3.06494 10.15665 -0.033766 0.041005 0.145747
12.56628 3.59170 9.17429 0.051452 0.018644 -0.053997
12.96671 4.30821 8.09881 -0.067676 -0.019857 0.015579
0.90301 4.53370 7.82160 0.090247 0.003087 -0.010080
1.86148 4.18846 8.71134 -0.074500 -0.021054 0.029707
11.07601 5.87116 7.89402 0.029604 -0.005285 -0.086021
10.87086 6.99720 6.98124 0.030877 -0.043952 -0.006390
11.51777 6.71160 5.76999 -0.021122 0.046083 0.004638
12.30540 5.46759 5.95556 -0.095586 0.083050 0.056962
11.39262 7.53976 4.65891 0.039239 -0.046756 -0.015932
10.63494 8.68432 4.87502 -0.038711 0.075733 -0.009124
10.11115 9.01713 6.12599 0.020424 -0.025270 -0.008870
10.18795 8.17804 7.22341 -0.023691 0.047027 0.027409
9.33399 10.26462 6.00448 0.057393 -0.038574 -0.118325
10.10195 9.66795 3.89657 -0.031439 -0.000315 0.305311
8.61761 11.69628 4.12511 -0.009263 -0.004810 -0.024325
7.82031 11.58271 2.98313 0.023791 0.002978 0.021424
7.02562 12.65307 2.57530 -0.050533 0.030115 -0.045341
7.02882 0.37015 3.32075 0.095663 -0.069897 0.095110
7.87156 0.49574 4.43033 -0.010847 0.012237 -0.013615
8.66525 12.90685 4.82717 0.045504 -0.002926 0.040847
5.58138 1.72982 1.93678 0.069812 -0.030774 0.021974
4.39449 2.45636 2.04264 -0.088861 0.053177 0.006567
3.75051 2.86966 0.87927 0.086642 -0.054449 -0.012172
4.27945 2.54956 13.02839 -0.089952 0.051697 0.021013
5.46228 1.81867 12.94811 0.074759 -0.046822 -0.014866
6.13651 1.41361 0.69537 -0.075679 0.045444 0.014212
12.06048 6.88556 10.89570 -0.057074 -0.018085 -0.032841
3.40100 8.48856 1.82427 0.064796 -0.008675 0.018536
6.18506 2.14927 8.78716 0.022828 0.001472 0.013878
8.40285 7.44311 12.30050 0.011627 -0.000597 0.018475
13.39054 13.01488 4.37184 0.018178 -0.014663 0.001227
12.28300 1.05347 10.84992 -0.021985 -0.028946 -0.004530
6.72076 5.63012 4.87194 -0.015407 0.014004 0.011917
3.76628 9.66791 9.43604 0.023691 -0.023616 0.005825
12.04576 5.03789 7.29811 0.007029 -0.043970 0.054530
9.31184 10.57791 4.64172 -0.008338 0.018379 0.029991
3.78275 11.09778 6.69199 -0.020505 -0.078530 -0.042574
12.17583 4.86899 12.05328 -0.000698 -0.017008 0.011186
12.52962 8.98891 10.01944 -0.021209 0.038508 -0.054483
3.10069 6.23894 2.43183 0.023091 -0.034807 0.072859
3.32239 10.49204 0.60141 -0.003827 0.014562 -0.008151
12.25506 11.47231 12.56886 0.045828 0.035362 0.025816
7.76590 1.04716 10.13231 0.011841 -0.016813 0.017858
4.79384 3.82520 7.93367 -0.052131 0.006793 -0.048044
9.76260 5.74393 13.21571 0.066476 0.001871 0.046932
6.48441 8.42002 11.34388 -0.005097 0.018175 -0.007156
10.93584 2.77185 2.60815 0.068323 -0.027648 -0.052823
11.94733 11.28367 5.02333 0.014436 0.000855 -0.018183
1.50421 1.27331 4.55227 0.029512 0.015308 -0.041370
10.34862 13.31325 10.26020 -0.003667 0.007221 0.008884
2.25573 3.71905 10.97812 -0.045104 -0.013462 -0.003661
1.23513 1.01213 10.78825 -0.016024 0.006329 0.015284
4.71046 4.42847 5.09197 -0.020893 -0.035847 -0.024337
8.18323 7.44283 4.84816 0.006933 -0.012420 -0.019832
2.02720 8.09951 9.10796 -0.018961 0.002888 0.011319
5.93895 10.59863 9.34208 -0.001942 0.024831 0.015654
6.20260 1.44058 3.13893 -0.083162 0.061711 -0.054046
10.51982 5.66295 8.96958 -0.035640 -0.044760 0.076098
13.05844 4.90509 5.18258 0.068641 -0.046976 -0.107294
8.77702 10.88373 6.90607 -0.031165 0.020023 0.091083
10.24323 9.68637 2.69292 0.026065 0.022782 -0.293684
1.34909 9.91549 11.85707 -0.020714 0.028446 -0.031080
1.04269 5.26542 0.46595 0.016610 -0.016780 0.028347
5.23120 10.36207 2.39449 0.006823 -0.017021 -0.038693
5.38543 11.62543 4.52202 0.021434 0.023247 0.005915
2.21419 9.21056 6.16380 -0.009020 0.020815 0.041452
2.07211 7.93552 4.03823 -0.013380 -0.009439 -0.003215
6.49731 11.56559 6.66734 0.001991 -0.013393 -0.002378
7.51938 0.08827 7.66816 0.005260 0.003075 0.008327
3.60834 1.72716 8.45481 0.006174 0.006491 0.006028
2.58033 13.14923 7.45761 0.005080 -0.001211 0.003052
5.36830 6.19364 9.63937 -0.020726 0.001027 -0.024833
8.93935 3.29944 11.79988 0.029113 0.001829 0.030746
10.28990 7.69178 0.77644 0.014797 0.000283 0.015493
12.03501 9.43043 0.84672 0.010581 -0.009339 0.009875
10.14346 11.48738 10.98399 -0.007900 -0.000342 -0.020740
8.40212 9.74156 10.88022 -0.014082 0.008584 -0.029327
1.24851 11.84521 0.09849 0.005109 -0.017279 -0.045272
1.81177 12.53652 2.41213 0.020289 0.004275 0.022736
11.07514 13.06899 3.23687 0.011661 0.014467 0.033516
10.51431 12.27741 0.97100 -0.015467 -0.005608 -0.022557
1.47717 1.83679 7.57020 0.040286 0.026305 -0.004995
10.92337 12.22192 7.66899 -0.043623 -0.034857 0.004013
9.80681 1.11359 11.87588 0.003540 -0.011790 -0.031069
9.16159 1.89190 0.70965 -0.022273 0.003885 0.021861
13.28786 2.68373 1.63932 -0.002116 0.013476 0.041841
0.48809 1.85652 12.82044 0.014497 -0.010705 -0.015217
8.97199 4.06783 1.16946 0.001900 -0.001386 -0.034150
7.05482 5.24683 2.21401 -0.004324 0.002413 -0.040038
8.49790 4.13983 6.10401 -0.010060 0.004094 0.046544
10.39931 2.90119 5.04974 -0.001838 0.003714 0.036111
7.26678 9.10357 7.18450 0.012091 0.011618 0.001176
3.14719 6.15327 7.13151 -0.025979 -0.013711 -0.002000
1.12341 10.14197 9.24093 -0.006368 -0.008183 -0.006486
13.43043 12.13533 9.88705 -0.010325 -0.003686 -0.004309
3.59268 0.32955 11.48329 -0.000096 0.006406 0.001616
4.76139 11.68160 10.97844 -0.003491 0.003336 0.005661
13.22878 3.36764 11.16618 0.031452 -0.022373 -0.025996
11.50944 3.42646 9.37557 -0.014946 -0.014080 0.017946
1.17924 5.01319 6.88320 -0.019977 0.015941 -0.032033
2.91334 4.40486 8.53591 0.026624 0.005000 -0.024578
11.82984 7.28787 3.69357 -0.001276 0.015285 -0.055781
9.73472 8.42592 8.18222 -0.008000 -0.018672 0.052255
7.80058 10.64302 2.43300 -0.021240 -0.009799 -0.026882
6.36869 12.53803 1.71546 -0.016678 -0.007115 -0.023734
7.85563 1.43342 4.98176 0.016154 -0.001468 0.014938
9.29779 13.00177 5.70683 0.013352 -0.000928 0.017494
4.00373 2.70466 3.02950 0.013115 -0.003726 0.042155
2.83098 3.45025 0.95576 -0.016908 0.019849 0.005868
5.88303 1.54030 11.98318 -0.006541 -0.000225 -0.054145
7.07243 0.86340 0.61966 0.016619 -0.008179 -0.011390
11.27397 6.63261 10.28820 0.011388 0.013060 0.015950
3.75893 2.87733 12.13183 0.002140 -0.009131 -0.042340
-----------------------------------------------------------------------------------
total drift: -0.040014 -0.061693 0.018127
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4117959806 eV
energy without entropy= -1428.4602038733 energy(sigma->0) = -1428.42793194
d Force = 0.2188516E-02[-0.460E-04, 0.442E-02] d Energy = 0.2198033E-02-0.952E-05
d Force =-0.1248059E+02[-0.125E+02,-0.125E+02] d Ewald =-0.1248059E+02-0.359E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6564731E-02 (-0.3482735E+00)
number of electron 692.0000043 magnetization
augmentation part 29.5082467 magnetization
free energy = -0.142840522980E+04 energy without entropy= -0.142845279385E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.6689569E-02 (-0.9993839E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5113123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9173
0.9173
free energy = -0.142841191937E+04 energy without entropy= -0.142845941861E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1083235E-02 (-0.3243600E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5064986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
0.9794 1.7546
free energy = -0.142841083613E+04 energy without entropy= -0.142845839903E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1508727E-03 (-0.2153654E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5054079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
2.1611 0.9586 0.9586
free energy = -0.142841068526E+04 energy without entropy= -0.142845827694E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.3426874E-05 (-0.3262748E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5074942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
2.3144 1.0586 1.0586 0.9104
free energy = -0.142841068868E+04 energy without entropy= -0.142845820268E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.3927307E-05 (-0.6131567E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5074942 magnetization
free energy = -0.142841068476E+04 energy without entropy= -0.142845810637E+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 : -0.3312 XC(G=0): -7.3934 alpha+bet : -6.2501
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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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 904.81754 904.81754 904.81754
Ewald -3828.30036 41.13174 -3044.69184 -187.56487 2256.95791 1091.23825
Hartree 5978.36719 9613.78775 6477.57133 -312.75440 1149.41790 188.97134
E(xc) -2772.80020 -2774.70719 -2772.65999 0.99705 5.78615 4.84384
Local -10789.30822-18385.63892-12131.00950 527.65644 -3334.31986 -1201.06403
n-local -1259.99390 -1258.79112 -1258.12123 -8.08445 -0.27571 -5.25048
augment 136.96557 139.23607 140.73601 -0.38615 2.27871 0.27269
Kinetic 11609.55380 11705.05844 11670.26531 -18.06843 -79.40144 -74.06622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6985813 -15.1056868 -13.0923770 1.7951914 0.4436485 4.9453943
in kB -13.6349577 -9.9507014 -8.6244562 1.1825621 0.2922485 3.2577229
external PRESSURE = -10.7367051 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.487E+02 -.132E+02 -.764E+02 0.522E+02 0.143E+02 0.786E+02 -.357E+01 -.115E+01 -.226E+01 0.519E-03 -.107E-03 -.143E-02
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-----------------------------------------------------------------------------------------------
0.861E+01 0.477E+01 0.613E+02 -.318E-12 0.302E-12 0.846E-12 -.868E+01 -.482E+01 -.613E+02 0.402E-01 -.863E-02 -.815E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60069 5.99111 11.80834 -0.046313 -0.048620 -0.010407
0.29743 6.68745 12.40371 -0.059872 0.043000 -0.073088
0.38180 7.96317 11.82598 0.009755 0.000820 0.010646
12.77188 8.08165 10.79964 -0.047342 0.001585 -0.048705
1.30462 8.90754 12.25893 -0.021026 0.018845 -0.034689
2.11902 8.48981 13.30148 0.049420 -0.062825 0.069331
2.04728 7.20516 0.45858 -0.027025 -0.031350 -0.036404
1.13930 6.25143 0.01527 0.032614 -0.002765 0.033803
2.90052 7.17038 1.67006 0.055514 -0.061524 0.050122
3.01649 9.31725 0.73587 0.033909 0.049590 0.003117
3.66354 9.06276 3.09404 0.092809 0.103488 0.041160
4.59663 10.09128 3.23123 -0.063829 -0.099032 -0.018088
4.67787 10.80367 4.42691 0.041922 0.090591 0.075768
3.82251 10.47037 5.47580 -0.087322 -0.124822 -0.046831
2.89203 9.42831 5.34297 0.057098 0.104405 0.068715
2.81315 8.72694 4.15626 -0.044626 -0.078441 -0.048994
4.46567 12.27139 6.98281 0.004334 -0.024588 0.027487
5.85417 12.37126 7.01123 -0.023958 -0.020855 -0.004299
6.43547 0.03050 7.58133 0.037335 0.023478 0.003733
5.62455 1.03843 8.10406 -0.029562 0.008097 0.000916
4.23137 0.94481 8.03053 0.042738 0.045522 0.011059
3.65791 13.29366 7.46439 -0.047973 -0.002217 0.000597
7.18225 2.06235 9.79310 0.037930 -0.046377 0.029758
7.30064 3.43167 10.36412 -0.058783 -0.005664 -0.062305
6.33762 4.24372 9.75548 0.004898 0.051426 0.025862
5.65004 3.44813 8.71884 -0.024505 0.015099 -0.034174
6.13055 5.57475 10.10736 -0.021350 -0.030232 -0.034676
7.00575 6.05795 11.06972 0.053957 0.016091 0.051322
7.98892 5.25359 11.65325 -0.019557 -0.036485 -0.021480
8.16119 3.90896 11.34418 0.025441 0.018080 0.035471
8.84348 6.10666 12.50242 0.048209 0.003278 0.053758
7.19902 7.45126 11.55295 -0.026818 0.021078 -0.009379
9.26215 8.56413 12.49197 -0.009448 -0.009684 -0.001225
10.26815 8.50161 0.05842 0.073996 0.074882 0.004492
11.26035 9.47517 0.08658 -0.063503 -0.065722 -0.032592
11.22504 10.52915 12.58104 0.036585 -0.012944 -0.023072
10.18688 10.63717 11.65838 -0.073044 -0.058283 -0.032299
9.20514 9.65166 11.60597 0.039082 0.051776 -0.006227
12.58059 11.97156 0.41565 0.079522 0.042467 0.036024
0.45157 12.10440 0.79058 -0.067585 -0.046989 -0.149468
0.77025 12.50327 2.09101 0.065032 0.022998 0.059725
13.20932 12.80362 2.97934 -0.067732 -0.015752 -0.083860
11.87207 12.77811 2.55514 0.078909 0.034355 0.076258
11.55414 12.34850 1.28653 -0.055272 -0.050677 -0.174923
12.55834 12.31625 5.26293 0.016479 -0.009221 -0.003424
12.61092 13.03103 6.53838 0.071190 0.047950 -0.025983
0.19438 0.48285 6.47251 -0.052440 -0.074836 -0.048388
0.67682 0.53496 5.05226 0.048015 0.035415 0.002544
0.61496 1.17437 7.60128 0.071444 0.059106 0.011424
13.31575 0.96780 8.74575 -0.071410 -0.040515 0.043715
12.15122 0.20234 8.72115 0.066864 0.065121 0.030115
11.78485 12.88882 7.63791 -0.049032 -0.046418 -0.014109
11.45709 0.30745 10.01142 -0.009484 -0.014923 -0.016551
0.04618 1.49306 10.15634 0.022849 0.001696 -0.025937
11.92427 1.47352 12.15770 -0.082392 0.008336 0.066559
10.57218 1.48600 12.55105 0.057189 -0.023313 -0.064953
10.20922 1.93116 0.41397 -0.074876 0.033152 0.123314
11.18313 2.39673 1.29970 0.084560 -0.021746 -0.041010
12.53024 2.36491 0.92637 -0.076702 0.036184 0.116579
12.90126 1.89442 13.07713 0.081858 -0.019556 -0.044971
9.78672 3.38594 3.04979 0.005946 0.014967 -0.126597
8.84100 4.02877 2.24110 -0.047973 0.024119 0.134821
7.77234 4.71047 2.83482 0.054576 -0.035281 -0.179912
7.64412 4.75059 4.21836 0.011028 -0.012291 0.143991
8.58665 4.09200 5.02304 0.038062 -0.033510 -0.099606
9.64817 3.40666 4.44244 -0.059211 0.035519 0.171318
5.41021 5.37699 5.37800 -0.054942 -0.059487 -0.021103
5.13425 6.51791 6.32132 0.047920 0.035902 -0.005955
6.24448 7.37274 6.31161 -0.034145 -0.032983 -0.014475
7.18813 6.88302 5.28610 -0.007435 0.018374 0.017703
6.39270 8.45280 7.17654 0.038383 0.025312 -0.002849
5.32303 8.65972 8.03373 -0.055403 -0.018571 0.013835
4.16802 7.87484 7.99322 0.027085 0.042551 0.024418
4.04147 6.77070 7.14866 -0.046001 -0.017198 0.004644
3.16586 8.50120 8.90013 -0.019246 -0.040092 -0.013388
5.12407 9.75982 9.00504 0.037996 0.013116 0.006818
3.06120 10.79130 9.96787 -0.010928 -0.022117 -0.004506
1.69761 10.94338 9.69529 -0.011836 0.031622 0.009975
1.02859 12.11297 10.04603 -0.016031 -0.009820 -0.012233
1.73308 13.19316 10.58446 0.024565 0.019119 0.030408
3.06371 12.99824 10.97072 0.000437 -0.016708 -0.003758
3.72089 11.80070 10.68865 0.011210 0.037276 0.026470
1.49529 3.64391 10.01063 -0.151348 -0.016518 -0.104491
0.09271 3.06434 10.16118 0.023672 0.054606 -0.013198
12.56733 3.59104 9.17315 -0.049269 -0.052584 0.103049
12.96490 4.30747 8.09922 0.101627 0.035358 -0.088984
0.90482 4.53472 7.81917 -0.049105 -0.021509 0.019461
1.86004 4.18763 8.71068 0.101229 0.016202 0.032434
11.07490 5.87024 7.89642 -0.008404 -0.065596 0.004144
10.87219 6.99559 6.98232 -0.082799 0.112645 0.029008
11.51786 6.71320 5.76875 0.000142 0.000439 0.011352
12.30455 5.46906 5.95354 0.122470 -0.113130 -0.088810
11.39427 7.53950 4.65541 -0.052664 0.075597 0.029883
10.63413 8.68708 4.87380 0.077199 -0.116559 -0.001388
10.11206 9.01661 6.12750 -0.020740 0.020295 -0.007179
10.18668 8.17843 7.22717 0.055374 -0.046893 -0.040418
9.33408 10.26464 6.00596 -0.050790 0.078116 0.076093
10.10205 9.66856 3.89727 0.018196 0.062631 -0.443201
8.61770 11.69653 4.12380 0.019690 0.042669 0.062157
7.82019 11.58233 2.98243 -0.044615 0.027273 -0.054863
7.02315 12.65361 2.57260 0.061897 -0.021235 0.073973
7.03111 0.36870 3.32325 -0.070922 0.019416 -0.041660
7.87213 0.49643 4.43096 0.089708 -0.030859 0.091939
8.66763 12.90699 4.82972 -0.026366 -0.001633 -0.052682
5.58320 1.72868 1.93878 -0.155131 0.113850 0.016516
4.39180 2.45776 2.04535 0.118847 -0.072383 -0.018536
3.75228 2.86855 0.87900 -0.111805 0.070390 0.020377
4.27675 2.55112 13.02655 0.140576 -0.091302 -0.032482
5.46444 1.81729 12.94487 -0.144382 0.086446 0.015179
6.13479 1.41462 0.69503 0.084831 -0.049088 0.005174
12.05830 6.88550 10.89439 0.026835 0.007427 0.028692
3.40477 8.48699 1.82342 0.007281 -0.016382 -0.017528
6.18493 2.14950 8.78655 0.025565 -0.015654 0.011862
8.40340 7.44336 12.30139 -0.001522 0.006092 0.006024
13.39204 13.01406 4.37134 0.013468 -0.011495 0.001171
12.28252 1.05271 10.85047 -0.004669 -0.019718 0.023655
6.72072 5.62967 4.87235 0.013350 -0.011697 -0.040653
3.76593 9.66780 9.43750 0.010355 0.002214 0.015468
12.04520 5.03749 7.29878 -0.021195 -0.011985 0.003226
9.31254 10.57824 4.64211 -0.011678 0.010745 0.001366
3.78139 11.09665 6.69514 0.039981 0.012437 -0.035123
12.17602 4.86801 12.05405 0.023552 0.076040 -0.014493
12.52849 8.99043 10.01667 0.005178 -0.064585 0.035345
3.10212 6.23795 2.43554 -0.020873 0.094478 -0.058734
3.32184 10.49266 0.60084 -0.022648 -0.081335 -0.002649
12.25633 11.47148 12.56454 0.003031 0.012802 0.069667
7.76663 1.04679 10.13366 -0.057368 0.081511 -0.029848
4.79140 3.82510 7.93136 0.049937 -0.035234 0.045685
9.76532 5.74434 13.21768 -0.056120 0.040737 -0.049039
6.48398 8.42073 11.34326 0.041955 -0.039200 0.011068
10.93786 2.77235 2.60991 -0.034282 0.015769 -0.007272
11.94764 11.28303 5.02222 0.022802 0.012264 -0.012288
1.50544 1.27374 4.55012 -0.037495 -0.044200 0.000500
10.34781 13.31324 10.26072 0.003602 0.014167 0.004801
2.25469 3.71809 10.98072 0.066692 0.014103 0.059748
1.23568 1.01243 10.78980 -0.027854 -0.030399 -0.000094
4.70992 4.42734 5.09081 0.046283 0.047323 0.000874
8.18386 7.44234 4.84713 -0.008720 -0.024212 -0.015336
2.02635 8.09961 9.10849 0.004908 0.017617 0.011516
5.93852 10.59964 9.34272 -0.045800 -0.014630 0.002672
6.20109 1.44228 3.14205 0.025309 -0.057729 -0.056486
10.51731 5.66043 8.97442 0.061062 0.003500 -0.129989
13.06069 4.90404 5.17763 -0.176736 0.131487 0.144970
8.77548 10.88448 6.91194 0.111769 -0.131748 -0.168207
10.24425 9.68723 2.68237 -0.077604 0.009676 0.557696
1.34809 9.91717 11.85550 -0.022339 -0.025747 -0.008232
1.04354 5.26376 0.46787 0.013677 0.017200 0.006288
5.23278 10.36147 2.39040 -0.016132 -0.015232 0.018561
5.38659 11.62664 4.52243 -0.042713 -0.046679 -0.003440
2.21236 9.21141 6.16804 0.009612 0.016339 -0.005250
2.07097 7.93462 4.03782 0.051618 0.058572 0.014144
6.49760 11.56477 6.66714 -0.006329 -0.003834 0.002799
7.51967 0.08844 7.66870 -0.021464 -0.000113 0.004279
3.60833 1.72807 8.45546 0.002819 0.004753 0.002944
2.58022 13.14920 7.45779 0.014982 0.000954 0.002963
5.36689 6.19398 9.63782 0.018978 -0.022187 0.003754
8.94113 3.29934 11.80169 -0.009007 0.026054 0.006858
10.29090 7.69058 0.77851 0.001402 0.016998 -0.008759
12.03674 9.42965 0.84872 0.003366 0.005960 -0.012424
10.14281 11.48851 10.98178 0.001247 -0.014740 -0.002264
8.40030 9.74232 10.87738 0.003661 -0.007149 -0.000441
1.24980 11.84381 0.09486 -0.023241 0.000579 0.000601
1.81344 12.53684 2.41379 -0.064795 -0.003202 -0.024394
11.07467 13.07031 3.24006 0.044757 -0.006891 -0.028390
10.51303 12.27698 0.96935 0.057191 0.001827 0.007089
1.47934 1.83820 7.56986 -0.035789 -0.032288 0.000148
10.92150 12.22045 7.66924 0.025559 0.018864 0.002129
9.80591 1.11227 11.87288 0.031580 0.011054 0.021149
9.15974 1.89208 0.71106 0.062900 0.004126 -0.006867
13.28890 2.68510 1.64311 -0.021856 -0.004481 -0.001420
0.48964 1.85588 12.81932 -0.061439 -0.004269 0.014844
8.97237 4.06793 1.16387 0.012447 -0.007103 -0.007995
7.05378 5.24762 2.21058 0.041567 -0.034913 0.033994
8.49723 4.14007 6.11013 -0.018028 0.009470 0.011980
10.40018 2.90075 5.05280 -0.040975 0.031590 -0.022834
7.26757 9.10433 7.18458 -0.034449 -0.021912 0.002015
3.14581 6.15262 7.13143 0.016057 0.015262 -0.001383
1.12274 10.14109 9.24037 -0.001500 -0.001589 -0.003346
13.42963 12.13507 9.88676 0.004194 0.002675 0.000024
3.59331 0.33066 11.48385 -0.005336 0.003016 0.000926
4.76175 11.68177 10.97892 -0.022152 0.000474 -0.001503
13.22944 3.36752 11.16886 0.010392 -0.007985 0.009081
11.50825 3.42572 9.37669 0.063845 0.000544 -0.004407
1.17883 5.01528 6.87905 -0.019032 -0.011334 0.015410
2.91471 4.40506 8.53474 -0.062189 -0.015515 -0.008996
11.83092 7.28801 3.68797 -0.020645 0.022550 0.001890
9.73308 8.42559 8.18770 0.014061 -0.024683 -0.001980
7.79924 10.64161 2.43083 -0.009071 0.034184 0.010004
6.36666 12.53723 1.71244 -0.014326 0.010759 -0.007409
7.85669 1.43476 4.98358 0.007241 -0.033176 -0.013710
9.29995 13.00214 5.70999 0.005431 -0.010548 0.000028
4.00353 2.70509 3.03495 0.010850 -0.002822 -0.016975
2.82961 3.45171 0.95624 0.085871 -0.046804 -0.007021
5.88345 1.53978 11.97769 -0.008436 0.000605 -0.001836
7.07370 0.86275 0.61902 -0.072669 0.045508 -0.000940
11.27251 6.63287 10.28729 -0.016937 -0.002499 -0.001740
3.75797 2.87741 12.12694 0.007350 -0.010404 0.018052
-----------------------------------------------------------------------------------
total drift: -0.031898 -0.056985 0.003148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4106847564 eV
energy without entropy= -1428.4581063714 energy(sigma->0) = -1428.42649196
d Force =-0.1015695E-02[-0.269E-01, 0.249E-01] d Energy =-0.1111224E-02 0.955E-04
d Force = 0.4027137E+02[ 0.402E+02, 0.404E+02] d Ewald = 0.4027122E+02 0.155E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.001111 1 .order 0.001016 -0.024871 0.026902
(g-gl).g = 0.441E-01 g.g = 0.441E-01 gl.gl = 0.497E-01
g(Force) = 0.441E-01 g(Stress)= 0.000E+00 ortho = 0.196E-03
gamma = 0.88649
trial = 0.56131
opt step = 0.26809 (harmonic = 0.26965) maximal distance =0.00292689
next E = -1428.417725 (d E = -0.00593)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5517073E-02 (-0.9493405E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5259900 magnetization
free energy = -0.142841620576E+04 energy without entropy= -0.142846400701E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.1821681E-02 (-0.2649325E-02)
number of electron 692.0000046 magnetization
augmentation part 29.5244828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9280
0.9280
free energy = -0.142841802744E+04 energy without entropy= -0.142846583101E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.2828858E-03 (-0.8483928E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5267920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
0.9799 1.7764
free energy = -0.142841774455E+04 energy without entropy= -0.142846548960E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.3533168E-04 (-0.5724322E-04)
number of electron 692.0000046 magnetization
augmentation part 29.5272812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
2.1664 0.9603 0.9603
free energy = -0.142841770922E+04 energy without entropy= -0.142846539358E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1601475E-05 (-0.8583530E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5272812 magnetization
free energy = -0.142841771082E+04 energy without entropy= -0.142846540409E+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 -57.1015 2 -55.1868 3 -55.2056 4 -57.1209 5 -55.0456
6 -55.2515 7 -55.2676 8 -55.1536 9 -57.1909 10 -57.2150
11 -55.3010 12 -54.3870 13 -54.2710 14 -55.8214 15 -54.3258
16 -54.4409 17 -55.6329 18 -54.2170 19 -54.3142 20 -55.3587
21 -54.3671 22 -54.2038 23 -57.3837 24 -55.4893 25 -55.4855
26 -57.4237 27 -55.3891 28 -55.4956 29 -55.4599 30 -55.3081
31 -57.3568 32 -57.4069 33 -55.2688 34 -54.0714 35 -54.0247
36 -55.3772 37 -53.8248 38 -54.0932 39 -55.5303 40 -54.0946
41 -54.2590 42 -55.1997 43 -54.2245 44 -54.0854 45 -57.2604
46 -55.2825 47 -55.3622 48 -57.2508 49 -55.2336 50 -55.4352
51 -55.2031 52 -55.1519 53 -56.8973 54 -57.4463 55 -55.3214
56 -54.1577 57 -54.2500 58 -55.6551 59 -54.1331 60 -54.2256
61 -55.9349 62 -54.3427 63 -54.5188 64 -55.3583 65 -54.6249
66 -54.4656 67 -57.1761 68 -55.3492 69 -55.3511 70 -57.2428
71 -55.1943 72 -55.2959 73 -55.3413 74 -55.2733 75 -57.2849
76 -57.1381 77 -55.2717 78 -54.1341 79 -54.1891 80 -55.7152
81 -54.0970 82 -54.1490 83 -56.4156 84 -54.9841 85 -54.9829
86 -55.9957 87 -55.1418 88 -54.5802 89 -57.8363 90 -55.5605
91 -55.5659 92 -57.6757 93 -55.3736 94 -55.4045 95 -55.3836
96 -55.3625 97 -57.3107 98 -57.2510 99 -55.3966 100 -54.4974
101 -54.3860 102 -55.8094 103 -54.2619 104 -54.4747 105 -55.4048
106 -53.7356 107 -53.8002 108 -53.5985 109 -53.9318 110 -53.9967
111 -70.2202 112 -70.5725 113 -70.8703 114 -70.8296 115 -70.6517
116 -70.5401 117 -70.5611 118 -70.6632 119 -71.1476 120 -70.7549
121 -77.2300 122 -75.8007 123 -75.7703 124 -75.8985 125 -75.9576
126 -76.8170 127 -76.0589 128 -76.1493 129 -76.1038 130 -76.1123
131 -77.2765 132 -76.0510 133 -75.8940 134 -75.4907 135 -75.7258
136 -77.1584 137 -75.8087 138 -75.9832 139 -75.9742 140 -75.8501
141 -77.0823 142 -76.6653 143 -76.3991 144 -76.0281 145 -75.9394
146 -37.9211 147 -38.0690 148 -37.5790 149 -37.5873 150 -37.7134
151 -37.7243 152 -37.4445 153 -37.4650 154 -37.7111 155 -37.6091
156 -38.3700 157 -38.1775 158 -37.2363 159 -37.3672 160 -36.9065
161 -37.2346 162 -37.2926 163 -37.3810 164 -37.5412 165 -37.3961
166 -38.2555 167 -38.0896 168 -37.2065 169 -37.6782 170 -37.3708
171 -37.3973 172 -37.5847 173 -37.6820 174 -37.9991 175 -37.8252
176 -38.1411 177 -38.2303 178 -37.2353 179 -37.6400 180 -37.3299
181 -37.1627 182 -37.8245 183 -38.0709 184 -38.1446 185 -37.7030
186 -38.2991 187 -38.3336 188 -37.6608 189 -37.7045 190 -37.5504
191 -37.7754 192 -36.8326 193 -36.9868 194 -37.3005 195 -37.5272
196 -39.8036 197 -36.7680
E-fermi : -0.3351 XC(G=0): -7.3918 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9516 2.00000
2 -22.6453 2.00000
3 -22.6430 2.00000
4 -22.6222 2.00000
5 -22.5865 2.00000
6 -22.5327 2.00000
7 -22.5241 2.00000
8 -22.4892 2.00000
9 -22.4184 2.00000
10 -22.4041 2.00000
11 -22.3623 2.00000
12 -22.3564 2.00000
13 -22.3145 2.00000
14 -22.2514 2.00000
15 -22.1767 2.00000
16 -22.0593 2.00000
17 -22.0417 2.00000
18 -21.9235 2.00000
19 -21.8823 2.00000
20 -21.8451 2.00000
21 -21.8426 2.00000
22 -21.8173 2.00000
23 -21.7653 2.00000
24 -21.6931 2.00000
25 -21.4669 2.00000
26 -20.2464 2.00000
27 -19.9192 2.00000
28 -19.8508 2.00000
29 -19.8373 2.00000
30 -19.7714 2.00000
31 -19.7353 2.00000
32 -19.7077 2.00000
33 -19.6738 2.00000
34 -19.6287 2.00000
35 -19.3388 2.00000
36 -18.1275 2.00000
37 -18.0648 2.00000
38 -17.9605 2.00000
39 -17.9048 2.00000
40 -17.7186 2.00000
41 -17.2464 2.00000
42 -17.0961 2.00000
43 -17.0771 2.00000
44 -16.9347 2.00000
45 -16.8645 2.00000
46 -16.8115 2.00000
47 -16.7287 2.00000
48 -16.6509 2.00000
49 -16.5499 2.00000
50 -16.3495 2.00000
51 -15.9825 2.00000
52 -15.9147 2.00000
53 -15.8244 2.00000
54 -15.7172 2.00000
55 -15.5808 2.00000
56 -15.3378 2.00000
57 -15.2413 2.00000
58 -15.2169 2.00000
59 -15.0445 2.00000
60 -14.9832 2.00000
61 -14.9666 2.00000
62 -14.7443 2.00000
63 -14.7093 2.00000
64 -14.6809 2.00000
65 -14.3871 2.00000
66 -14.2925 2.00000
67 -14.2493 2.00000
68 -14.1871 2.00000
69 -14.1518 2.00000
70 -14.1341 2.00000
71 -14.0455 2.00000
72 -14.0020 2.00000
73 -13.9556 2.00000
74 -13.9295 2.00000
75 -13.8780 2.00000
76 -13.8184 2.00000
77 -13.6632 2.00000
78 -13.5936 2.00000
79 -13.4428 2.00000
80 -13.3314 2.00000
81 -13.0081 2.00000
82 -12.8794 2.00000
83 -12.8589 2.00000
84 -12.7527 2.00000
85 -12.6210 2.00000
86 -12.5396 2.00000
87 -12.5244 2.00000
88 -12.4595 2.00000
89 -12.4080 2.00000
90 -12.2455 2.00000
91 -12.1397 2.00000
92 -11.9757 2.00000
93 -11.9338 2.00000
94 -11.7114 2.00000
95 -11.6772 2.00000
96 -11.5818 2.00000
97 -11.4214 2.00000
98 -11.4045 2.00000
99 -11.2719 2.00000
100 -11.1720 2.00000
101 -11.1444 2.00000
102 -11.0239 2.00000
103 -11.0023 2.00000
104 -10.9598 2.00000
105 -10.9345 2.00000
106 -10.8647 2.00000
107 -10.7975 2.00000
108 -10.6495 2.00000
109 -10.6077 2.00000
110 -10.5241 2.00000
111 -10.4999 2.00000
112 -10.4867 2.00000
113 -10.3765 2.00000
114 -10.3362 2.00000
115 -10.2926 2.00000
116 -10.2313 2.00000
117 -10.2219 2.00000
118 -10.1572 2.00000
119 -10.1373 2.00000
120 -10.0626 2.00000
121 -10.0074 2.00000
122 -9.9645 2.00000
123 -9.8729 2.00000
124 -9.7527 2.00000
125 -9.6692 2.00000
126 -9.5263 2.00000
127 -9.4221 2.00000
128 -9.3775 2.00000
129 -9.2761 2.00000
130 -9.1707 2.00000
131 -9.1356 2.00000
132 -9.0752 2.00000
133 -9.0546 2.00000
134 -9.0018 2.00000
135 -8.9058 2.00000
136 -8.8132 2.00000
137 -8.7769 2.00000
138 -8.7557 2.00000
139 -8.7365 2.00000
140 -8.6594 2.00000
141 -8.6496 2.00000
142 -8.4225 2.00000
143 -8.3601 2.00000
144 -8.3061 2.00000
145 -8.2415 2.00000
146 -8.1044 2.00000
147 -8.0691 2.00000
148 -8.0399 2.00000
149 -7.9746 2.00000
150 -7.8679 2.00000
151 -7.8245 2.00000
152 -7.8063 2.00000
153 -7.7602 2.00000
154 -7.7511 2.00000
155 -7.6785 2.00000
156 -7.6348 2.00000
157 -7.5914 2.00000
158 -7.5322 2.00000
159 -7.4901 2.00000
160 -7.3846 2.00000
161 -7.3487 2.00000
162 -7.3015 2.00000
163 -7.2559 2.00000
164 -7.1714 2.00000
165 -7.1530 2.00000
166 -7.1114 2.00000
167 -7.1009 2.00000
168 -7.0796 2.00000
169 -7.0772 2.00000
170 -7.0610 2.00000
171 -7.0117 2.00000
172 -6.9868 2.00000
173 -6.9773 2.00000
174 -6.9681 2.00000
175 -6.9219 2.00000
176 -6.8867 2.00000
177 -6.8712 2.00000
178 -6.8507 2.00000
179 -6.8131 2.00000
180 -6.7825 2.00000
181 -6.7701 2.00000
182 -6.7525 2.00000
183 -6.7036 2.00000
184 -6.6967 2.00000
185 -6.6434 2.00000
186 -6.6401 2.00000
187 -6.6140 2.00000
188 -6.5928 2.00000
189 -6.5425 2.00000
190 -6.5281 2.00000
191 -6.4738 2.00000
192 -6.4305 2.00000
193 -6.4113 2.00000
194 -6.3906 2.00000
195 -6.3517 2.00000
196 -6.3320 2.00000
197 -6.3292 2.00000
198 -6.3107 2.00000
199 -6.2936 2.00000
200 -6.2462 2.00000
201 -6.2261 2.00000
202 -6.1819 2.00000
203 -6.1500 2.00000
204 -6.1348 2.00000
205 -6.1029 2.00000
206 -6.0786 2.00000
207 -6.0645 2.00000
208 -6.0530 2.00000
209 -6.0081 2.00000
210 -5.9834 2.00000
211 -5.9618 2.00000
212 -5.9509 2.00000
213 -5.9048 2.00000
214 -5.8987 2.00000
215 -5.8727 2.00000
216 -5.8613 2.00000
217 -5.8442 2.00000
218 -5.8198 2.00000
219 -5.8084 2.00000
220 -5.7797 2.00000
221 -5.7530 2.00000
222 -5.7243 2.00000
223 -5.7105 2.00000
224 -5.6657 2.00000
225 -5.6446 2.00000
226 -5.6363 2.00000
227 -5.5902 2.00000
228 -5.5711 2.00000
229 -5.5260 2.00000
230 -5.5030 2.00000
231 -5.4867 2.00000
232 -5.4694 2.00000
233 -5.4649 2.00000
234 -5.4157 2.00000
235 -5.4041 2.00000
236 -5.3502 2.00000
237 -5.3291 2.00000
238 -5.3051 2.00000
239 -5.2790 2.00000
240 -5.2588 2.00000
241 -5.2366 2.00000
242 -5.2059 2.00000
243 -5.1866 2.00000
244 -5.1590 2.00000
245 -5.1369 2.00000
246 -5.1232 2.00000
247 -5.0725 2.00000
248 -5.0544 2.00000
249 -5.0465 2.00000
250 -5.0271 2.00000
251 -5.0072 2.00000
252 -4.9589 2.00000
253 -4.9282 2.00000
254 -4.9189 2.00000
255 -4.8889 2.00000
256 -4.8662 2.00000
257 -4.8035 2.00000
258 -4.7923 2.00000
259 -4.7737 2.00000
260 -4.7408 2.00000
261 -4.7251 2.00000
262 -4.6830 2.00000
263 -4.6476 2.00000
264 -4.5978 2.00000
265 -4.5771 2.00000
266 -4.5109 2.00000
267 -4.4409 2.00000
268 -4.3543 2.00000
269 -4.2920 2.00000
270 -4.2694 2.00000
271 -4.2459 2.00000
272 -4.1039 2.00000
273 -4.1006 2.00000
274 -4.0646 2.00000
275 -4.0371 2.00000
276 -3.9515 2.00000
277 -3.9460 2.00000
278 -3.8262 2.00000
279 -3.7704 2.00000
280 -3.6514 2.00000
281 -3.5618 2.00000
282 -3.5237 2.00000
283 -3.4123 2.00000
284 -3.3918 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.446 -0.027 -0.311 -0.104 -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 904.81754 904.81754 904.81754
Ewald -3817.48837 52.17406 -3045.53861 -191.30492 2256.52621 1091.99643
Hartree 5983.79889 9621.77388 6483.22650 -314.91762 1149.45253 190.82500
E(xc) -2773.25467 -2775.16559 -2773.17045 0.99148 5.78475 4.84059
Local -10803.58703-18403.57146-12137.07851 533.26236 -3334.09703 -1204.12974
n-local -1260.70806 -1259.46073 -1259.10100 -8.06535 -0.25410 -5.21557
augment 136.94574 139.21967 140.76831 -0.38403 2.27831 0.27402
Kinetic 11611.07007 11706.63101 11675.49923 -18.03964 -79.43431 -73.88534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4058871 -13.5816200 -10.5769855 1.5422750 0.2563577 4.7053936
in kB -12.1246712 -8.9467395 -6.9674703 1.0159563 0.1688727 3.0996251
external PRESSURE = -9.3462937 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.143E+02 0.261E+02 0.245E+02 0.165E+02 -.276E+02 -.296E+02 -.223E+01 0.152E+01 0.507E+01 -.272E-03 0.186E-03 0.999E-03
-.397E+02 0.357E+02 0.208E+02 0.446E+02 -.386E+02 -.213E+02 -.493E+01 0.292E+01 0.460E+00 -.765E-03 0.515E-03 0.196E-03
0.560E+02 0.209E+01 0.312E+02 -.616E+02 -.393E+01 -.354E+02 0.560E+01 0.184E+01 0.429E+01 -.422E-03 -.410E-03 -.204E-03
0.910E+01 -.182E+02 0.174E+02 -.120E+02 0.200E+02 -.223E+02 0.291E+01 -.184E+01 0.485E+01 0.488E-03 -.257E-03 0.117E-02
-----------------------------------------------------------------------------------------------
0.879E+01 0.472E+01 0.605E+02 -.179E-11 -.636E-12 -.647E-12 -.879E+01 -.479E+01 -.605E+02 -.271E-01 0.717E-02 -.786E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60090 5.99093 11.80851 -0.029698 -0.003279 -0.020225
0.29706 6.68787 12.40325 -0.019038 0.019036 -0.026072
0.38268 7.96330 11.82658 -0.014650 0.000582 -0.010051
12.77270 8.08151 10.80028 -0.031413 -0.028127 -0.013999
1.30497 8.90753 12.25949 0.000020 -0.001570 -0.004700
2.11920 8.48973 13.30280 0.020992 -0.029170 0.015239
2.04652 7.20532 0.45826 0.007616 -0.020249 -0.000218
1.13932 6.25200 0.01519 0.000193 -0.006552 0.000863
2.89988 7.17080 1.67012 0.027462 -0.012488 -0.012672
3.01619 9.31781 0.73702 0.015098 -0.001568 -0.013791
3.66307 9.06403 3.09410 0.036650 0.024896 0.021947
4.59531 10.09054 3.23161 -0.002140 -0.018503 0.010233
4.67838 10.80414 4.42708 -0.006825 0.015968 0.032299
3.82228 10.46922 5.47409 -0.027685 -0.031961 0.009558
2.89317 9.42884 5.34208 -0.000758 0.023286 0.028294
2.81264 8.72643 4.15522 0.001734 -0.009773 0.003370
4.46560 12.27066 6.98213 0.004328 0.011577 0.035723
5.85384 12.37129 7.01136 -0.001390 -0.003623 -0.000313
6.43571 0.03077 7.58155 0.005617 0.004515 -0.004980
5.62449 1.03856 8.10447 -0.003311 0.002393 -0.005091
4.23202 0.94460 8.03061 -0.000526 0.022516 0.000822
3.65787 13.29304 7.46433 -0.022386 0.017568 0.005229
7.18237 2.06203 9.79315 0.000591 0.000136 0.003893
7.30011 3.43137 10.36343 -0.018234 0.007807 -0.017460
6.33786 4.24434 9.75603 -0.006115 0.004277 -0.004698
5.65056 3.44829 8.71940 0.007506 -0.001345 -0.002004
6.13059 5.57447 10.10724 0.006771 0.001535 0.005179
7.00616 6.05806 11.06996 0.017819 0.001396 0.017107
7.98858 5.25297 11.65245 -0.004397 -0.005319 0.001615
8.16098 3.90889 11.34374 -0.000462 0.002257 0.007511
8.84311 6.10626 12.50195 -0.002058 0.014377 0.012028
7.19901 7.45124 11.55288 -0.009479 -0.003690 -0.003351
9.26154 8.56336 12.49194 0.018783 0.026833 0.000318
10.26816 8.50241 0.05801 0.018441 0.017649 0.000532
11.25906 9.47496 0.08618 -0.002988 -0.014022 -0.014421
11.22574 10.53024 12.58211 -0.013466 -0.044693 -0.038702
10.18694 10.63664 11.65914 -0.022874 -0.015727 -0.019844
9.20618 9.65198 11.60679 -0.003330 0.002741 -0.005576
12.58102 11.97202 0.41799 0.022477 0.011286 -0.033143
0.45054 12.10440 0.79099 -0.002961 -0.014423 -0.048067
0.77019 12.50345 2.09279 0.015747 -0.002913 -0.038186
13.20869 12.80306 2.97974 -0.014030 -0.002633 -0.045888
11.87317 12.77784 2.55595 0.003632 0.010819 -0.014234
11.55377 12.34817 1.28634 -0.003191 -0.015008 -0.068246
12.55801 12.31666 5.26305 0.017876 -0.004236 0.005088
12.61110 13.03173 6.53858 0.028096 0.004008 -0.030852
0.19370 0.48242 6.47236 -0.006100 -0.021296 -0.013048
0.67640 0.53522 5.05279 0.016281 0.003499 0.007195
0.61499 1.17463 7.60120 0.010032 0.008825 0.010906
13.31533 0.96738 8.74589 -0.016660 -0.009851 0.012067
12.15197 0.20252 8.72109 0.012811 0.025635 0.021814
11.78472 12.88868 7.63779 0.001256 -0.001366 -0.001923
11.45739 0.30741 10.01126 -0.000976 -0.007247 -0.016028
0.04627 1.49344 10.15550 0.016385 -0.017027 -0.013437
11.92400 1.47356 12.15719 -0.027986 0.009532 0.052923
10.57354 1.48597 12.55054 -0.011184 -0.000528 0.011010
10.20895 1.93131 0.41446 -0.009836 0.006589 0.031109
11.18355 2.39633 1.29832 0.018324 -0.004142 0.014302
12.52887 2.36476 0.92614 0.003415 0.010850 0.032931
12.90134 1.89406 13.07590 0.023567 0.006596 0.028497
9.78791 3.38518 3.04797 -0.043754 0.037646 0.012765
8.84055 4.02905 2.24386 -0.007380 0.002361 0.014994
7.77273 4.71045 2.83467 0.018546 -0.016541 -0.046630
7.64360 4.75152 4.21967 0.030459 -0.035763 0.010878
8.58727 4.09177 5.02014 0.003074 -0.008308 0.002433
9.64818 3.40676 4.44217 -0.022234 0.013316 0.050878
5.40992 5.37710 5.37823 -0.013605 -0.018324 -0.011263
5.13471 6.51821 6.32151 0.009832 0.013963 -0.002066
6.24423 7.37244 6.31196 -0.000969 -0.004942 -0.014534
7.18804 6.88316 5.28658 -0.014058 0.009852 0.013414
6.39304 8.45294 7.17649 0.000117 -0.001388 -0.001770
5.32284 8.65962 8.03332 -0.019329 -0.004448 0.009777
4.16849 7.87500 7.99316 0.001638 0.013906 0.012745
4.04152 6.77059 7.14872 -0.013421 0.006727 0.006522
3.16614 8.50090 8.89961 -0.008962 -0.021486 -0.005174
5.12466 9.75974 9.00439 0.002697 -0.002848 0.008415
3.06162 10.79055 9.96736 -0.010452 0.014016 0.015220
1.69809 10.94354 9.69572 -0.017694 0.015630 -0.001004
1.02878 12.11282 10.04612 -0.007778 0.004169 -0.005023
1.73309 13.19338 10.58438 0.013569 -0.000125 0.017492
3.06349 12.99773 10.97032 0.006683 0.000715 0.005489
3.72099 11.80062 10.68846 0.000711 0.013765 0.011773
1.49356 3.64421 10.00948 -0.036590 -0.000368 -0.057067
0.09296 3.06465 10.15882 -0.005946 0.048270 0.070512
12.56678 3.59138 9.17374 0.002809 -0.015308 0.021153
12.96584 4.30786 8.09900 0.013872 0.006686 -0.034278
0.90387 4.53418 7.82044 0.023187 -0.008620 0.004509
1.86079 4.18806 8.71102 0.008812 -0.003516 0.030541
11.07548 5.87072 7.89517 0.011069 -0.034843 -0.041813
10.87149 6.99643 6.98175 -0.023324 0.030377 0.010857
11.51781 6.71236 5.76940 -0.010125 0.023651 0.008111
12.30500 5.46829 5.95459 0.010014 -0.011598 -0.013863
11.39341 7.53963 4.65723 -0.004158 0.011571 0.005171
10.63455 8.68564 4.87444 0.016267 -0.015412 -0.005425
10.11158 9.01688 6.12671 0.000023 -0.002555 -0.007985
10.18734 8.17823 7.22521 0.013854 0.001721 -0.004512
9.33403 10.26463 6.00519 0.005691 0.017905 -0.025416
10.10200 9.66824 3.89690 -0.006205 0.029395 -0.061240
8.61765 11.69640 4.12448 0.005049 0.017860 0.017620
7.82025 11.58253 2.98280 -0.008951 0.014107 -0.015558
7.02444 12.65333 2.57401 0.003056 0.005160 0.011555
7.02991 0.36946 3.32194 0.014233 -0.024696 0.028053
7.87184 0.49607 4.43063 0.036912 -0.008103 0.036767
8.66638 12.90692 4.82839 0.011425 -0.001654 -0.003565
5.58225 1.72928 1.93773 -0.038679 0.038622 0.019197
4.39320 2.45703 2.04394 0.010925 -0.006773 -0.005189
3.75135 2.86913 0.87914 -0.009350 0.005597 0.004138
4.27816 2.55030 13.02751 0.021695 -0.017156 -0.004446
5.46331 1.81801 12.94656 -0.029000 0.017235 -0.000961
6.13569 1.41409 0.69521 0.002034 -0.000453 0.010060
12.05944 6.88554 10.89508 -0.017435 -0.006039 -0.003861
3.40280 8.48781 1.82386 0.037886 -0.011880 0.001452
6.18500 2.14938 8.78687 0.023866 -0.007130 0.012426
8.40311 7.44323 12.30092 0.004810 0.002124 0.012301
13.39125 13.01449 4.37160 0.015626 -0.013283 0.002084
12.28277 1.05311 10.85018 -0.013299 -0.025056 0.007646
6.72074 5.62990 4.87214 -0.001578 0.002342 -0.012810
3.76611 9.66786 9.43674 0.016829 -0.010292 0.011049
12.04549 5.03770 7.29843 -0.006442 -0.029105 0.030700
9.31218 10.57807 4.64191 -0.010204 0.015038 0.016613
3.78210 11.09724 6.69350 0.008972 -0.033837 -0.039501
12.17592 4.86852 12.05365 0.010895 0.027877 -0.001307
12.52908 8.98964 10.01812 -0.008443 -0.011417 -0.011128
3.10137 6.23847 2.43360 0.001918 0.027350 0.009785
3.32213 10.49233 0.60113 -0.012592 -0.030652 -0.005888
12.25567 11.47191 12.56679 0.025278 0.024488 0.046353
7.76625 1.04698 10.13295 -0.021777 0.030459 -0.005462
4.79267 3.82515 7.93257 -0.002882 -0.013542 -0.002703
9.76390 5.74413 13.21665 0.007255 0.020456 0.000440
6.48420 8.42036 11.34358 0.017327 -0.009207 0.001467
10.93681 2.77209 2.60899 0.018169 -0.006733 -0.029952
11.94748 11.28336 5.02280 0.018612 0.006712 -0.014939
1.50480 1.27351 4.55124 -0.002983 -0.013653 -0.020708
10.34823 13.31324 10.26045 0.000239 0.010727 0.006769
2.25523 3.71859 10.97936 0.007955 -0.000253 0.025989
1.23539 1.01227 10.78899 -0.020761 -0.013833 0.007149
4.71021 4.42793 5.09142 0.011995 0.004790 -0.011720
8.18353 7.44259 4.84767 -0.000577 -0.018178 -0.017435
2.02679 8.09956 9.10822 -0.006332 0.010555 0.011412
5.93874 10.59912 9.34238 -0.023412 0.005746 0.009306
6.20188 1.44139 3.14042 -0.030677 0.003770 -0.055353
10.51862 5.66175 8.97189 0.011056 -0.021385 -0.023565
13.05951 4.90459 5.18021 -0.049833 0.039062 0.014398
8.77629 10.88409 6.90887 0.037146 -0.052540 -0.032157
10.24372 9.68678 2.68788 -0.024216 0.015776 0.118754
1.34861 9.91629 11.85632 -0.021612 0.002560 -0.019952
1.04310 5.26463 0.46687 0.015260 -0.000605 0.017884
5.23195 10.36178 2.39254 -0.003927 -0.016022 -0.011596
5.38598 11.62601 4.52221 -0.009222 -0.010096 0.001323
2.21331 9.21097 6.16583 -0.000340 0.018650 0.019287
2.07156 7.93509 4.03803 0.017751 0.023124 0.005039
6.49745 11.56520 6.66724 -0.002086 -0.008603 0.000150
7.51952 0.08835 7.66842 -0.007702 0.001520 0.006395
3.60834 1.72759 8.45512 0.004647 0.005493 0.004395
2.58028 13.14922 7.45769 0.010084 -0.000051 0.002916
5.36763 6.19380 9.63863 -0.001761 -0.010113 -0.011114
8.94020 3.29940 11.80074 0.010859 0.013375 0.019423
10.29038 7.69121 0.77743 0.008396 0.008199 0.004005
12.03584 9.43006 0.84767 0.007178 -0.001962 -0.000703
10.14315 11.48792 10.98293 -0.003522 -0.007102 -0.011898
8.40125 9.74192 10.87887 -0.005739 0.001071 -0.015660
1.24913 11.84454 0.09676 -0.008416 -0.008714 -0.023261
1.81257 12.53667 2.41292 -0.020518 0.000757 0.000262
11.07492 13.06962 3.23840 0.027342 0.004310 0.004059
10.51370 12.27720 0.97021 0.019388 -0.002063 -0.008316
1.47821 1.83746 7.57004 0.003738 -0.001793 -0.002591
10.92247 12.22122 7.66911 -0.010592 -0.009123 0.003145
9.80638 1.11296 11.87445 0.016970 -0.000860 -0.005991
9.16071 1.89199 0.71032 0.018560 0.003967 0.008071
13.28836 2.68439 1.64113 -0.011621 0.004774 0.021078
0.48883 1.85622 12.81990 -0.021951 -0.007649 -0.000597
8.97217 4.06787 1.16679 0.006917 -0.004282 -0.021688
7.05432 5.24720 2.21237 0.017533 -0.015495 -0.004663
8.49758 4.13994 6.10693 -0.013940 0.006639 0.030408
10.39972 2.90098 5.05120 -0.020455 0.016919 0.008027
7.26715 9.10393 7.18454 -0.010180 -0.004416 0.001559
3.14653 6.15296 7.13147 -0.005716 0.000251 -0.001728
1.12309 10.14155 9.24066 -0.004039 -0.004936 -0.004896
13.43005 12.13520 9.88691 -0.003206 -0.000640 -0.002140
3.59298 0.33008 11.48356 -0.002689 0.004655 0.001385
4.76156 11.68168 10.97867 -0.012593 0.002001 0.002306
13.22910 3.36758 11.16746 0.021445 -0.015724 -0.009298
11.50887 3.42610 9.37610 0.022981 -0.007072 0.007295
1.17904 5.01419 6.88122 -0.019555 0.002820 -0.009273
2.91399 4.40495 8.53535 -0.016112 -0.004833 -0.017124
11.83035 7.28794 3.69089 -0.010462 0.018707 -0.028491
9.73394 8.42576 8.18483 0.002394 -0.021467 0.026661
7.79994 10.64235 2.43196 -0.015451 0.011233 -0.009275
6.36772 12.53764 1.71402 -0.015601 0.001508 -0.015978
7.85614 1.43406 4.98263 0.011885 -0.016566 0.001236
9.29882 13.00195 5.70834 0.009713 -0.005487 0.009237
4.00364 2.70487 3.03210 0.011893 -0.003311 0.014096
2.83032 3.45095 0.95599 0.032447 -0.012173 -0.000209
5.88323 1.54005 11.98056 -0.007247 0.000076 -0.029416
7.07304 0.86309 0.61935 -0.026025 0.017477 -0.006371
11.27327 6.63273 10.28777 -0.001638 0.005839 0.008019
3.75848 2.87737 12.12949 0.004486 -0.009675 -0.013673
-----------------------------------------------------------------------------------
total drift: -0.033031 -0.058825 0.006937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4177108217 eV
energy without entropy= -1428.4654040878 energy(sigma->0) = -1428.43360858
d Force = 0.7017912E-02[-0.174E-04, 0.141E-01] d Energy = 0.7026065E-02-0.815E-05
d Force =-0.2100760E+02[-0.210E+02,-0.210E+02] d Ewald =-0.2100758E+02-0.221E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1499618E-02 (-0.3840910E-01)
number of electron 692.0000043 magnetization
augmentation part 29.5248691 magnetization
free energy = -0.142841920884E+04 energy without entropy= -0.142846676434E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.7545225E-03 (-0.1013578E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5241634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9186
0.9186
free energy = -0.142841996336E+04 energy without entropy= -0.142846740164E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.7692062E-04 (-0.4055681E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5236030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
1.0736 1.6066
free energy = -0.142841988644E+04 energy without entropy= -0.142846737502E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.2262117E-04 (-0.1147856E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5240824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
2.2391 0.9451 0.9451
free energy = -0.142841986382E+04 energy without entropy= -0.142846732774E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) : 0.1121582E-05 (-0.2249630E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5240824 magnetization
free energy = -0.142841986270E+04 energy without entropy= -0.142846733658E+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 -57.1015 2 -55.1859 3 -55.2049 4 -57.1202 5 -55.0466
6 -55.2515 7 -55.2680 8 -55.1540 9 -57.1879 10 -57.2139
11 -55.2994 12 -54.3869 13 -54.2696 14 -55.8215 15 -54.3250
16 -54.4407 17 -55.6358 18 -54.2207 19 -54.3167 20 -55.3615
21 -54.3700 22 -54.2075 23 -57.3838 24 -55.4893 25 -55.4858
26 -57.4245 27 -55.3901 28 -55.4956 29 -55.4604 30 -55.3089
31 -57.3551 32 -57.4077 33 -55.2710 34 -54.0744 35 -54.0289
36 -55.3782 37 -53.8286 38 -54.0964 39 -55.5274 40 -54.0901
41 -54.2561 42 -55.1955 43 -54.2230 44 -54.0811 45 -57.2580
46 -55.2841 47 -55.3638 48 -57.2490 49 -55.2359 50 -55.4369
51 -55.2046 52 -55.1550 53 -56.8948 54 -57.4453 55 -55.3194
56 -54.1563 57 -54.2472 58 -55.6546 59 -54.1307 60 -54.2242
61 -55.9386 62 -54.3508 63 -54.5249 64 -55.3648 65 -54.6320
66 -54.4734 67 -57.1759 68 -55.3501 69 -55.3523 70 -57.2421
71 -55.1954 72 -55.2965 73 -55.3423 74 -55.2746 75 -57.2852
76 -57.1367 77 -55.2723 78 -54.1353 79 -54.1898 80 -55.7161
81 -54.0973 82 -54.1493 83 -56.4127 84 -54.9820 85 -54.9829
86 -55.9970 87 -55.1472 88 -54.5847 89 -57.8345 90 -55.5622
91 -55.5670 92 -57.6811 93 -55.3747 94 -55.4033 95 -55.3834
96 -55.3636 97 -57.3100 98 -57.2559 99 -55.4003 100 -54.5018
101 -54.3914 102 -55.8116 103 -54.2673 104 -54.4784 105 -55.4028
106 -53.7326 107 -53.7980 108 -53.5954 109 -53.9302 110 -53.9928
111 -70.2220 112 -70.5645 113 -70.8703 114 -70.8264 115 -70.6450
116 -70.5336 117 -70.5571 118 -70.6591 119 -71.1500 120 -70.7538
121 -77.2278 122 -75.8024 123 -75.7667 124 -75.8951 125 -75.9603
126 -76.8103 127 -76.0602 128 -76.1494 129 -76.1003 130 -76.1154
131 -77.2697 132 -76.0486 133 -75.8932 134 -75.4881 135 -75.7146
136 -77.1589 137 -75.8113 138 -75.9802 139 -75.9768 140 -75.8483
141 -77.0756 142 -76.6567 143 -76.4117 144 -76.0283 145 -75.9562
146 -37.9154 147 -38.0657 148 -37.5741 149 -37.5859 150 -37.7132
151 -37.7249 152 -37.4466 153 -37.4682 154 -37.7158 155 -37.6178
156 -38.3655 157 -38.1736 158 -37.2365 159 -37.3674 160 -36.9080
161 -37.2349 162 -37.2911 163 -37.3785 164 -37.5390 165 -37.3967
166 -38.2551 167 -38.0826 168 -37.2060 169 -37.6776 170 -37.3709
171 -37.4001 172 -37.5828 173 -37.6861 174 -37.9981 175 -37.8321
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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 904.81754 904.81754 904.81754
Ewald -3819.06512 48.73261 -3045.78547 -191.65635 2255.45133 1091.79288
Hartree 5982.79370 9619.29840 6482.04309 -315.00475 1148.86485 190.86994
E(xc) -2773.16415 -2775.07706 -2773.06272 0.99050 5.78199 4.84141
Local -10801.25396-18397.78081-12135.47482 533.61387 -3332.52159 -1204.00930
n-local -1260.53488 -1259.32178 -1258.91687 -8.06895 -0.28246 -5.17630
augment 136.97071 139.23723 140.76610 -0.37624 2.28184 0.27304
Kinetic 11610.81726 11706.54744 11674.06427 -18.00186 -79.26540 -74.04570
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6188821 -13.5464262 -11.5488783 1.4962160 0.3105632 4.5459702
in kB -12.2649793 -8.9235560 -7.6076937 0.9856155 0.2045800 2.9946068
external PRESSURE = -9.5987430 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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 -.226E+02 0.225E+01 -.441E+02 0.260E+02 -.479E+01 0.415E+01 -.335E+01 0.253E+01 0.752E-04 0.284E-03 -.180E-03
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0.481E+02 0.327E+02 -.615E+01 -.528E+02 -.363E+02 0.638E+01 0.468E+01 0.362E+01 -.228E+00 -.398E-03 -.512E-04 0.590E-04
0.656E+02 0.176E+02 0.125E+02 -.698E+02 -.197E+02 -.162E+02 0.417E+01 0.217E+01 0.375E+01 0.141E-03 -.114E-03 -.170E-03
0.653E+02 0.125E+02 -.865E+01 -.709E+02 -.127E+02 0.102E+02 0.557E+01 0.239E+00 -.155E+01 0.442E-03 0.172E-03 -.156E-03
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0.115E+02 -.690E+01 0.419E+02 -.107E+02 0.720E+01 -.478E+02 -.765E+00 -.312E+00 0.588E+01 0.104E-03 0.505E-03 0.122E-03
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0.560E+02 0.211E+01 0.312E+02 -.617E+02 -.396E+01 -.355E+02 0.561E+01 0.185E+01 0.430E+01 0.424E-03 0.295E-03 0.641E-03
0.904E+01 -.182E+02 0.174E+02 -.119E+02 0.200E+02 -.222E+02 0.291E+01 -.184E+01 0.484E+01 -.771E-04 -.701E-04 -.774E-03
-----------------------------------------------------------------------------------------------
0.855E+01 0.468E+01 0.608E+02 0.266E-12 -.636E-12 0.927E-12 -.859E+01 -.473E+01 -.608E+02 0.905E-02 -.100E-01 -.255E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60010 5.99092 11.80796 0.007677 0.030318 -0.006241
0.29673 6.68818 12.40279 -0.013117 -0.005629 -0.004940
0.38200 7.96326 11.82611 -0.002340 0.010827 -0.004991
12.77164 8.08088 10.79971 -0.018162 0.012511 -0.026509
1.30484 8.90750 12.25917 0.001607 -0.005967 0.001384
2.11964 8.48905 13.30268 0.003073 -0.012845 -0.009487
2.04699 7.20477 0.45837 -0.000645 -0.023850 -0.012747
1.13931 6.25163 0.01524 -0.008159 0.005029 -0.010840
2.90078 7.17034 1.66979 0.033503 0.002010 0.008388
3.01667 9.31757 0.73626 0.012934 -0.046755 0.015726
3.66413 9.06416 3.09461 -0.000244 -0.011584 0.010946
4.59574 10.09036 3.23172 0.018330 0.013081 0.021894
4.67802 10.80435 4.42780 -0.007428 -0.003837 0.005641
3.82170 10.46887 5.47496 0.005177 -0.013192 -0.030703
2.89273 9.42921 5.34310 -0.013911 -0.012872 -0.006436
2.81287 8.72638 4.15569 0.015065 0.013816 0.012446
4.46573 12.27121 6.98324 -0.018934 -0.032013 0.004811
5.85393 12.37119 7.01130 -0.002981 -0.001902 0.006043
6.43575 0.03078 7.58135 0.000220 0.006478 -0.002352
5.62443 1.03857 8.10419 0.001536 0.007190 0.002535
4.23177 0.94523 8.03060 0.010838 0.011805 -0.002887
3.65734 13.29369 7.46448 0.008578 0.003660 0.004916
7.18234 2.06215 9.79322 -0.011050 0.033167 -0.001391
7.29986 3.43167 10.36326 -0.000957 0.004546 -0.000591
6.33762 4.24421 9.75571 -0.002601 0.026160 0.005679
5.65055 3.44820 8.71915 -0.010104 0.000684 -0.017826
6.13074 5.57461 10.10741 -0.002319 -0.002226 -0.005909
7.00644 6.05805 11.07029 -0.000968 0.001004 0.002517
7.98860 5.25307 11.65278 0.006559 -0.008104 0.009547
8.16104 3.90897 11.34408 -0.003179 -0.003245 0.000761
8.84320 6.10676 12.50242 0.014757 0.006572 0.020879
7.19878 7.45116 11.55283 0.018278 -0.010021 0.010995
9.26222 8.56429 12.49196 -0.010685 -0.017349 0.001749
10.26860 8.50255 0.05817 0.012294 0.007488 0.005002
11.25946 9.47470 0.08598 0.008893 -0.011937 -0.009980
11.22515 10.52875 12.58077 0.044020 0.016692 -0.013849
10.18636 10.63646 11.65838 -0.009038 -0.005815 -0.022971
9.20572 9.65193 11.60635 -0.010030 0.009201 -0.017931
12.58141 11.97212 0.41632 0.006975 0.020468 0.014016
0.45085 12.10405 0.78967 0.002475 -0.006892 -0.040342
0.77060 12.50331 2.09120 -0.006840 0.004226 -0.010416
13.20858 12.80321 2.97848 0.002698 -0.003844 -0.025159
11.87285 12.77820 2.55531 0.012814 -0.002545 -0.041485
11.55383 12.34793 1.28476 0.019789 0.006445 -0.015782
12.55856 12.31641 5.26313 0.025960 -0.003668 -0.026271
12.61171 13.03157 6.53776 -0.010874 -0.002666 0.033206
0.19380 0.48206 6.47210 0.021567 0.011181 0.009429
0.67695 0.53521 5.05277 0.007151 -0.009334 -0.009355
0.61522 1.17475 7.60150 -0.002485 -0.006826 -0.007707
13.31508 0.96730 8.74613 0.016842 0.012962 0.003417
12.15200 0.20307 8.72164 -0.008794 -0.014264 -0.032975
11.78480 12.88870 7.63778 0.007034 0.000690 -0.009627
11.45726 0.30725 10.01093 -0.003633 0.005239 0.018746
0.04664 1.49289 10.15548 -0.004394 0.005965 0.018679
11.92342 1.47378 12.15867 -0.003798 -0.005026 0.013621
10.57277 1.48597 12.55099 0.004172 0.002156 0.014422
10.20881 1.93141 0.41503 0.000420 0.009037 0.033291
11.18384 2.39638 1.29918 0.011344 -0.013361 -0.019852
12.52946 2.36508 0.92703 -0.007455 0.007790 0.029919
12.90188 1.89435 13.07704 -0.010573 -0.004802 0.008460
9.78641 3.38637 3.04895 0.050332 -0.022016 -0.011876
8.84054 4.02901 2.24320 -0.005105 0.006143 -0.016293
7.77303 4.71006 2.83360 0.003305 -0.009939 -0.003440
7.64453 4.75031 4.21945 -0.017746 0.013949 0.002690
8.58712 4.09166 5.02127 -0.006687 -0.003996 0.028795
9.64764 3.40704 4.44350 -0.001718 0.003890 0.015093
5.40970 5.37661 5.37787 0.014180 0.021093 -0.000366
5.13478 6.51844 6.32139 -0.013388 0.000616 0.001505
6.24430 7.37243 6.31148 -0.011524 0.010912 0.008088
7.18773 6.88334 5.28673 0.015971 -0.005383 -0.019106
6.39291 8.45286 7.17646 -0.010159 0.000536 0.005002
5.32244 8.65955 8.03371 0.011809 -0.000036 -0.004621
4.16836 7.87528 7.99349 -0.011809 -0.010175 0.000771
4.04117 6.77079 7.14885 0.002408 0.004024 -0.003389
3.16582 8.50049 8.89968 0.004573 0.002928 0.007614
5.12451 9.75970 9.00483 -0.004882 -0.006582 0.006497
3.06121 10.79117 9.96792 0.000782 -0.014606 -0.001264
1.69749 10.94386 9.69554 -0.000067 0.001001 -0.001362
1.02852 12.11298 10.04596 -0.001855 0.013503 0.002096
1.73342 13.19329 10.58483 -0.004873 -0.002227 0.008273
3.06374 12.99793 10.97060 -0.000105 0.008928 0.008415
3.72097 11.80098 10.68882 -0.003743 0.003564 0.006911
1.49331 3.64409 10.00852 0.009007 -0.001986 0.085889
0.09273 3.06571 10.16140 0.018548 0.003037 -0.064782
12.56705 3.59089 9.17403 0.017659 0.011564 0.008170
12.96583 4.30787 8.09825 0.037229 -0.034806 0.030385
0.90479 4.53417 7.82008 -0.023237 -0.005897 -0.003552
1.86073 4.18782 8.71164 0.030151 0.007453 -0.009292
11.07553 5.86970 7.89462 -0.024222 -0.024302 0.024218
10.87118 6.99686 6.98223 0.001974 -0.006041 -0.008573
11.51759 6.71324 5.76936 0.001402 -0.005764 0.018296
12.30507 5.46829 5.95387 -0.042141 0.029135 0.037506
11.39363 7.53986 4.65668 -0.000297 0.013009 -0.013880
10.63479 8.68580 4.87407 0.004728 -0.002934 -0.000209
10.11176 9.01672 6.12681 0.001024 0.007190 -0.028495
10.18743 8.17835 7.22582 -0.006220 0.019207 0.015924
9.33419 10.26506 6.00486 0.029610 -0.026996 -0.026527
10.10186 9.66907 3.89556 -0.012505 0.001443 0.125046
8.61779 11.69688 4.12466 -0.008014 0.003828 -0.001977
7.82001 11.58280 2.98228 0.005681 0.006554 0.004902
7.02404 12.65356 2.57377 0.003416 -0.007684 0.006880
7.03070 0.36858 3.32310 -0.039747 0.040291 -0.006676
7.87284 0.49600 4.43165 0.007310 -0.002361 0.007433
8.66712 12.90691 4.82880 0.020805 -0.003111 0.010744
5.58166 1.72999 1.93859 -0.007782 0.009426 -0.048105
4.39295 2.45713 2.04433 -0.012056 0.010185 0.009577
3.75147 2.86905 0.87919 -0.002292 0.002027 -0.006871
4.27816 2.55019 13.02705 -0.001761 -0.002234 -0.007624
5.46303 1.81816 12.94591 0.004170 -0.004442 -0.002205
6.13540 1.41427 0.69539 -0.023515 0.016731 0.001268
12.05859 6.88538 10.89473 -0.005543 0.003476 0.003563
3.40445 8.48722 1.82373 0.024901 0.000152 -0.008429
6.18555 2.14925 8.78705 -0.004831 -0.001579 -0.012072
8.40333 7.44333 12.30139 0.002971 0.017000 0.006918
13.39192 13.01401 4.37156 0.013787 -0.010449 -0.028919
12.28236 1.05235 10.85048 0.000633 -0.001145 0.035437
6.72070 5.62987 4.87191 0.010875 -0.017530 -0.021726
3.76645 9.66758 9.43729 -0.016529 0.004623 0.020111
12.04523 5.03692 7.29931 -0.004494 -0.002755 -0.042155
9.31206 10.57850 4.64239 -0.012361 0.022714 -0.017598
3.78206 11.09620 6.69315 0.023264 0.033042 0.025296
12.17622 4.86901 12.05376 -0.011454 -0.013280 0.003208
12.52866 8.98965 10.01731 -0.007251 -0.039392 0.007790
3.10169 6.23894 2.43456 0.000152 0.016215 0.004939
3.32171 10.49171 0.60088 -0.001231 0.009052 -0.013487
12.25653 11.47235 12.56708 -0.025002 -0.035785 -0.019445
7.76586 1.04765 10.13308 0.002872 -0.009435 0.009145
4.79213 3.82481 7.93206 0.022339 -0.024173 0.018172
9.76460 5.74470 13.21704 -0.011593 0.023024 -0.012609
6.48454 8.42028 11.34350 0.003258 0.004076 -0.002550
10.93764 2.77202 2.60860 -0.055917 0.040312 0.039008
11.94799 11.28340 5.02222 0.010149 -0.003704 -0.010393
1.50496 1.27327 4.55032 0.000663 -0.008037 -0.013669
10.34808 13.31350 10.26072 -0.008889 0.002360 -0.001977
2.25522 3.71840 10.98050 -0.045277 -0.002374 -0.068355
1.23500 1.01200 10.78947 -0.010693 -0.016590 0.008032
4.71039 4.42783 5.09091 -0.010575 -0.022536 -0.017511
8.18364 7.44206 4.84705 -0.015802 -0.018671 -0.005299
2.02648 8.09984 9.10860 -0.013064 0.003729 0.009412
5.93809 10.59945 9.34273 -0.011207 0.010454 0.009538
6.20084 1.44181 3.13968 0.036628 -0.050723 0.018945
10.51841 5.66074 8.97225 0.031368 -0.011006 -0.071037
13.05874 4.90533 5.17961 -0.014171 0.008936 -0.015280
8.77689 10.88296 6.90923 0.015184 -0.022005 -0.008389
10.24333 9.68733 2.68872 -0.010021 0.024644 -0.035389
1.34789 9.91668 11.85553 -0.018347 -0.014190 -0.009428
1.04363 5.26429 0.46767 0.011213 0.005556 0.009806
5.23216 10.36128 2.39147 -0.014627 -0.017738 0.011561
5.38598 11.62600 4.52233 -0.013161 -0.009708 0.006615
2.21295 9.21158 6.16711 0.000350 0.017443 0.013664
2.07177 7.93548 4.03808 0.013722 0.016667 0.003913
6.49745 11.56483 6.66721 -0.006281 -0.005152 0.001615
7.51939 0.08842 7.66868 -0.002799 0.001932 0.005651
3.60845 1.72790 8.45535 -0.000694 0.014594 0.008187
2.58050 13.14921 7.45780 -0.012061 -0.000327 0.003100
5.36731 6.19362 9.63806 0.010638 -0.014756 -0.001016
8.94081 3.29970 11.80156 -0.001847 0.018769 0.010552
10.29078 7.69118 0.77792 0.004638 0.016558 -0.005914
12.03635 9.42986 0.84804 -0.002282 0.003633 -0.015343
10.14294 11.48797 10.98222 -0.003222 -0.010059 -0.008308
8.40076 9.74210 10.87794 0.001338 -0.004492 -0.003927
1.24917 11.84406 0.09549 -0.003579 -0.010471 -0.027358
1.81239 12.53675 2.41325 -0.018699 -0.001395 -0.008195
11.07549 13.06998 3.23911 0.026911 0.000573 -0.008091
10.51392 12.27707 0.96969 0.006898 -0.005016 -0.018583
1.47872 1.83769 7.56991 -0.005479 -0.008580 0.000239
10.92186 12.22071 7.66924 0.012994 0.008877 0.002068
9.80662 1.11268 11.87372 0.015422 0.001602 0.001883
9.16080 1.89212 0.71079 0.011147 0.004430 0.013431
13.28828 2.68477 1.64237 -0.005285 0.006790 0.024397
0.48860 1.85591 12.81967 -0.008137 -0.006238 0.000956
8.97241 4.06779 1.16518 0.008719 -0.008125 0.012941
7.05454 5.24698 2.21159 0.015764 -0.014988 -0.000841
8.49711 4.14015 6.10885 -0.014433 0.007281 0.001018
10.39940 2.90131 5.05198 -0.016027 0.013896 0.007992
7.26706 9.10397 7.18459 -0.012818 -0.006311 0.002230
3.14613 6.15284 7.13142 0.001061 0.005903 -0.001033
1.12286 10.14126 9.24044 -0.000502 0.003219 -0.001005
13.42981 12.13514 9.88680 -0.004278 0.003208 -0.000887
3.59303 0.33041 11.48370 -0.001392 0.006253 0.002689
4.76133 11.68176 10.97882 -0.005333 0.000969 0.004242
13.22974 3.36718 11.16775 0.000438 0.004702 0.058461
11.50920 3.42579 9.37650 0.019622 -0.006613 0.005322
1.17849 5.01466 6.88019 -0.010881 -0.004479 0.006490
2.91387 4.40487 8.53471 -0.019258 -0.008402 -0.006748
11.83031 7.28842 3.68912 -0.019818 0.021106 0.002210
9.73368 8.42518 8.18654 0.014340 -0.022908 -0.004179
7.79931 10.64235 2.43132 -0.012613 0.019483 -0.001879
6.36695 12.53753 1.71304 -0.000080 0.011434 0.009104
7.85663 1.43391 4.98301 0.012900 -0.006881 0.008533
9.29947 13.00189 5.70917 0.005957 -0.009539 0.000284
4.00388 2.70487 3.03350 0.014353 -0.005613 -0.010376
2.83084 3.45093 0.95608 0.023166 -0.007428 -0.001188
5.88313 1.53995 11.97878 -0.019730 0.007983 0.006878
7.07265 0.86339 0.61907 -0.023446 0.016064 -0.002279
11.27295 6.63293 10.28778 -0.024988 -0.003036 -0.010586
3.75840 2.87715 12.12822 0.011859 -0.013798 0.008888
-----------------------------------------------------------------------------------
total drift: -0.034478 -0.057642 -0.000159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4198626970 eV
energy without entropy= -1428.4673365817 energy(sigma->0) = -1428.43568733
d Force = 0.2156740E-02[-0.354E-03, 0.467E-02] d Energy = 0.2151875E-02 0.486E-05
d Force = 0.5265098E+01[ 0.525E+01, 0.528E+01] d Ewald = 0.5265097E+01 0.453E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002152 1 .order -0.002157 -0.004668 0.000354
(g-gl).g = 0.952E-02 g.g = 0.927E-02 gl.gl = 0.441E-01
g(Force) = 0.927E-02 g(Stress)= 0.000E+00 ortho = 0.594E-04
gamma = 0.21570
trial = 0.50267
opt step = 0.46719 (harmonic = 0.46719) maximal distance =0.00240297
next E = -1428.419880 (d E = -0.00217)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.8571929E-05 (-0.1917024E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5240744 magnetization
free energy = -0.142841987239E+04 energy without entropy= -0.142846731354E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.2697430E-05 (-0.4850631E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5240744 magnetization
free energy = -0.142841987509E+04 energy without entropy= -0.142846732907E+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 -57.1014 2 -55.1857 3 -55.2048 4 -57.1205 5 -55.0465
6 -55.2512 7 -55.2676 8 -55.1538 9 -57.1880 10 -57.2136
11 -55.2996 12 -54.3870 13 -54.2698 14 -55.8213 15 -54.3250
16 -54.4408 17 -55.6360 18 -54.2206 19 -54.3167 20 -55.3615
21 -54.3700 22 -54.2074 23 -57.3838 24 -55.4894 25 -55.4859
26 -57.4249 27 -55.3902 28 -55.4956 29 -55.4604 30 -55.3090
31 -57.3555 32 -57.4078 33 -55.2711 34 -54.0743 35 -54.0287
36 -55.3785 37 -53.8284 38 -54.0963 39 -55.5271 40 -54.0901
41 -54.2561 42 -55.1958 43 -54.2230 44 -54.0811 45 -57.2580
46 -55.2838 47 -55.3636 48 -57.2491 49 -55.2358 50 -55.4366
51 -55.2044 52 -55.1549 53 -56.8948 54 -57.4453 55 -55.3197
56 -54.1564 57 -54.2473 58 -55.6544 59 -54.1307 60 -54.2243
61 -55.9388 62 -54.3503 63 -54.5247 64 -55.3648 65 -54.6318
66 -54.4730 67 -57.1761 68 -55.3502 69 -55.3523 70 -57.2422
71 -55.1955 72 -55.2966 73 -55.3423 74 -55.2747 75 -57.2856
76 -57.1369 77 -55.2727 78 -54.1355 79 -54.1899 80 -55.7162
81 -54.0974 82 -54.1494 83 -56.4130 84 -54.9824 85 -54.9829
86 -55.9968 87 -55.1470 88 -54.5842 89 -57.8346 90 -55.5622
91 -55.5671 92 -57.6808 93 -55.3748 94 -55.4036 95 -55.3836
96 -55.3637 97 -57.3102 98 -57.2560 99 -55.4000 100 -54.5017
101 -54.3910 102 -55.8117 103 -54.2669 104 -54.4782 105 -55.4025
106 -53.7324 107 -53.7979 108 -53.5953 109 -53.9303 110 -53.9929
111 -70.2220 112 -70.5649 113 -70.8704 114 -70.8268 115 -70.6453
116 -70.5340 117 -70.5575 118 -70.6598 119 -71.1498 120 -70.7542
121 -77.2281 122 -75.8023 123 -75.7671 124 -75.8950 125 -75.9598
126 -76.8103 127 -76.0606 128 -76.1495 129 -76.1005 130 -76.1152
131 -77.2701 132 -76.0486 133 -75.8930 134 -75.4880 135 -75.7153
136 -77.1589 137 -75.8109 138 -75.9806 139 -75.9765 140 -75.8487
141 -77.0752 142 -76.6576 143 -76.4106 144 -76.0287 145 -75.9549
146 -37.9157 147 -38.0656 148 -37.5744 149 -37.5859 150 -37.7129
151 -37.7247 152 -37.4469 153 -37.4684 154 -37.7156 155 -37.6175
156 -38.3660 157 -38.1739 158 -37.2369 159 -37.3677 160 -36.9081
161 -37.2351 162 -37.2904 163 -37.3783 164 -37.5389 165 -37.3962
166 -38.2553 167 -38.0833 168 -37.2059 169 -37.6773 170 -37.3702
171 -37.3995 172 -37.5832 173 -37.6862 174 -37.9984 175 -37.8320
176 -38.1400 177 -38.2300 178 -37.2343 179 -37.6410 180 -37.3306
181 -37.1653 182 -37.8412 183 -38.0681 184 -38.1457 185 -37.7035
186 -38.2926 187 -38.3246 188 -37.6610 189 -37.7022 190 -37.5578
191 -37.7757 192 -36.8253 193 -36.9859 194 -37.2904 195 -37.5241
196 -39.8098 197 -36.7590
E-fermi : -0.3326 XC(G=0): -7.3921 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9469 2.00000
2 -22.6446 2.00000
3 -22.6420 2.00000
4 -22.6084 2.00000
5 -22.5869 2.00000
6 -22.5311 2.00000
7 -22.5128 2.00000
8 -22.4973 2.00000
9 -22.4250 2.00000
10 -22.4059 2.00000
11 -22.3609 2.00000
12 -22.3559 2.00000
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24 -21.6927 2.00000
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27 -19.9198 2.00000
28 -19.8475 2.00000
29 -19.8406 2.00000
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32 -19.6994 2.00000
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71 -14.0456 2.00000
72 -14.0003 2.00000
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75 -13.8790 2.00000
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94 -11.7073 2.00000
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97 -11.4214 2.00000
98 -11.4030 2.00000
99 -11.2720 2.00000
100 -11.1721 2.00000
101 -11.1414 2.00000
102 -11.0228 2.00000
103 -11.0003 2.00000
104 -10.9585 2.00000
105 -10.9335 2.00000
106 -10.8628 2.00000
107 -10.7956 2.00000
108 -10.6504 2.00000
109 -10.6082 2.00000
110 -10.5206 2.00000
111 -10.4983 2.00000
112 -10.4850 2.00000
113 -10.3737 2.00000
114 -10.3343 2.00000
115 -10.2907 2.00000
116 -10.2302 2.00000
117 -10.2193 2.00000
118 -10.1573 2.00000
119 -10.1353 2.00000
120 -10.0611 2.00000
121 -10.0046 2.00000
122 -9.9634 2.00000
123 -9.8716 2.00000
124 -9.7508 2.00000
125 -9.6682 2.00000
126 -9.5252 2.00000
127 -9.4224 2.00000
128 -9.3765 2.00000
129 -9.2739 2.00000
130 -9.1687 2.00000
131 -9.1358 2.00000
132 -9.0733 2.00000
133 -9.0544 2.00000
134 -9.0003 2.00000
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136 -8.8128 2.00000
137 -8.7752 2.00000
138 -8.7542 2.00000
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142 -8.4206 2.00000
143 -8.3569 2.00000
144 -8.3030 2.00000
145 -8.2376 2.00000
146 -8.1027 2.00000
147 -8.0675 2.00000
148 -8.0404 2.00000
149 -7.9735 2.00000
150 -7.8685 2.00000
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152 -7.8061 2.00000
153 -7.7588 2.00000
154 -7.7500 2.00000
155 -7.6775 2.00000
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157 -7.5893 2.00000
158 -7.5302 2.00000
159 -7.4882 2.00000
160 -7.3831 2.00000
161 -7.3466 2.00000
162 -7.3009 2.00000
163 -7.2553 2.00000
164 -7.1706 2.00000
165 -7.1517 2.00000
166 -7.1113 2.00000
167 -7.1003 2.00000
168 -7.0779 2.00000
169 -7.0757 2.00000
170 -7.0598 2.00000
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174 -6.9660 2.00000
175 -6.9208 2.00000
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178 -6.8493 2.00000
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180 -6.7812 2.00000
181 -6.7683 2.00000
182 -6.7522 2.00000
183 -6.7031 2.00000
184 -6.6963 2.00000
185 -6.6431 2.00000
186 -6.6387 2.00000
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189 -6.5420 2.00000
190 -6.5285 2.00000
191 -6.4733 2.00000
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195 -6.3524 2.00000
196 -6.3321 2.00000
197 -6.3292 2.00000
198 -6.3120 2.00000
199 -6.2949 2.00000
200 -6.2475 2.00000
201 -6.2264 2.00000
202 -6.1825 2.00000
203 -6.1501 2.00000
204 -6.1351 2.00000
205 -6.1032 2.00000
206 -6.0789 2.00000
207 -6.0659 2.00000
208 -6.0521 2.00000
209 -6.0074 2.00000
210 -5.9876 2.00000
211 -5.9616 2.00000
212 -5.9514 2.00000
213 -5.9045 2.00000
214 -5.8990 2.00000
215 -5.8721 2.00000
216 -5.8634 2.00000
217 -5.8447 2.00000
218 -5.8189 2.00000
219 -5.8104 2.00000
220 -5.7797 2.00000
221 -5.7529 2.00000
222 -5.7238 2.00000
223 -5.7105 2.00000
224 -5.6650 2.00000
225 -5.6435 2.00000
226 -5.6366 2.00000
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230 -5.5033 2.00000
231 -5.4858 2.00000
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233 -5.4651 2.00000
234 -5.4164 2.00000
235 -5.4058 2.00000
236 -5.3507 2.00000
237 -5.3309 2.00000
238 -5.3083 2.00000
239 -5.2793 2.00000
240 -5.2589 2.00000
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242 -5.2049 2.00000
243 -5.1875 2.00000
244 -5.1585 2.00000
245 -5.1356 2.00000
246 -5.1219 2.00000
247 -5.0712 2.00000
248 -5.0541 2.00000
249 -5.0459 2.00000
250 -5.0256 2.00000
251 -5.0066 2.00000
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253 -4.9273 2.00000
254 -4.9176 2.00000
255 -4.8865 2.00000
256 -4.8640 2.00000
257 -4.8017 2.00000
258 -4.7922 2.00000
259 -4.7754 2.00000
260 -4.7405 2.00000
261 -4.7230 2.00000
262 -4.6799 2.00000
263 -4.6474 2.00000
264 -4.5969 2.00000
265 -4.5767 2.00000
266 -4.5087 2.00000
267 -4.4419 2.00000
268 -4.3550 2.00000
269 -4.2908 2.00000
270 -4.2666 2.00000
271 -4.2428 2.00000
272 -4.1034 2.00000
273 -4.1000 2.00000
274 -4.0637 2.00000
275 -4.0367 2.00000
276 -3.9528 2.00000
277 -3.9476 2.00000
278 -3.8268 2.00000
279 -3.7705 2.00000
280 -3.6481 2.00000
281 -3.5596 2.00000
282 -3.5248 2.00000
283 -3.4129 2.00000
284 -3.3928 2.00000
285 -3.3734 2.00000
286 -3.3559 2.00000
287 -3.2141 2.00000
288 -3.0926 2.00000
289 -3.0210 2.00000
290 -2.9419 2.00000
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293 -2.8275 2.00000
294 -2.8259 2.00000
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305 -2.4678 2.00000
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310 -2.3258 2.00000
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314 -2.2406 2.00000
315 -2.1879 2.00000
316 -2.1718 2.00000
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341 -1.1500 2.00000
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344 -0.5921 2.06946
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346 -0.4693 1.90773
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348 0.6314 -0.00000
349 0.8272 -0.00000
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351 1.0610 -0.00000
352 1.1992 -0.00000
353 1.6527 -0.00000
354 1.6723 -0.00000
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360 2.1582 -0.00000
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362 2.7304 -0.00000
363 2.9666 -0.00000
364 3.0665 -0.00000
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443 7.1596 0.00000
444 7.2036 0.00000
445 7.2126 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.392
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.392 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.134 -4.363 -0.450 -0.027 -0.313 -0.105 -0.003 -0.070
-4.363 2.236 0.285 0.049 0.240 0.067 0.002 0.045
-0.450 0.285 1.886 -0.200 0.247 0.204 -0.039 0.035
-0.027 0.049 -0.200 1.397 0.208 -0.039 0.118 0.027
-0.313 0.240 0.247 0.208 1.531 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.118 0.027 -0.007 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 904.81754 904.81754 904.81754
Ewald -3818.95404 48.97544 -3045.76848 -191.63146 2255.52712 1091.80742
Hartree 5982.85849 9619.48417 6482.12295 -315.00135 1148.91688 190.85342
E(xc) -2773.17012 -2775.08276 -2773.07022 0.99057 5.78224 4.84133
Local -10801.41555-18398.20297-12135.59136 533.59638 -3332.64365 -1204.00649
n-local -1260.54941 -1259.33383 -1258.93407 -8.06980 -0.28132 -5.17898
augment 136.96715 139.23424 140.76485 -0.37670 2.28172 0.27319
Kinetic 11610.83673 11706.55833 11674.16751 -18.00315 -79.27539 -74.03597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6092164 -13.5498443 -11.4912634 1.5044872 0.3076111 4.5539315
in kB -12.2586121 -8.9258076 -7.5697406 0.9910640 0.2026354 2.9998512
external PRESSURE = -9.5847201 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.856E+01 0.468E+01 0.607E+02 -.718E-12 0.181E-12 0.151E-11 -.861E+01 -.473E+01 -.608E+02 0.135E-01 -.794E-02 0.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.60015 5.99092 11.80800 0.005104 0.028571 -0.007515
0.29675 6.68815 12.40282 -0.013581 -0.003960 -0.006381
0.38205 7.96327 11.82615 -0.003327 0.010359 -0.005622
12.77171 8.08093 10.79975 -0.019414 0.009785 -0.026136
1.30485 8.90750 12.25920 0.001540 -0.005615 0.000874
2.11961 8.48910 13.30269 0.004327 -0.014194 -0.007824
2.04696 7.20481 0.45836 0.000033 -0.023929 -0.011782
1.13931 6.25165 0.01523 -0.007759 0.004079 -0.010059
2.90072 7.17037 1.66982 0.033360 0.000728 0.007134
3.01663 9.31758 0.73631 0.012990 -0.044281 0.013539
3.66406 9.06415 3.09458 0.002496 -0.009109 0.011709
4.59571 10.09038 3.23171 0.017101 0.011094 0.021202
4.67805 10.80434 4.42775 -0.007344 -0.002453 0.007481
3.82174 10.46890 5.47490 0.002725 -0.014700 -0.027932
2.89276 9.42919 5.34303 -0.013108 -0.010523 -0.004061
2.81286 8.72638 4.15565 0.014259 0.012258 0.011917
4.46572 12.27117 6.98317 -0.017392 -0.028991 0.007072
5.85392 12.37120 7.01130 -0.002937 -0.002004 0.005554
6.43575 0.03078 7.58136 0.000097 0.006220 -0.002521
5.62444 1.03857 8.10421 0.001149 0.006826 0.001901
4.23178 0.94518 8.03060 0.010054 0.012559 -0.002736
3.65738 13.29365 7.46447 0.006533 0.004699 0.004977
7.18234 2.06214 9.79322 -0.010673 0.031721 -0.001253
7.29988 3.43165 10.36327 -0.002166 0.004919 -0.001720
6.33764 4.24422 9.75574 -0.002987 0.024806 0.004819
5.65055 3.44821 8.71917 -0.009734 0.000943 -0.017505
6.13073 5.57460 10.10740 -0.001642 -0.001927 -0.005153
7.00642 6.05805 11.07026 0.000374 0.001060 0.003537
7.98860 5.25306 11.65276 0.005951 -0.007991 0.009115
8.16104 3.90896 11.34406 -0.003063 -0.002893 0.001163
8.84319 6.10672 12.50238 0.013970 0.007048 0.020537
7.19880 7.45116 11.55283 0.016432 -0.009734 0.010005
9.26217 8.56423 12.49196 -0.008488 -0.014056 0.001675
10.26857 8.50254 0.05816 0.012652 0.008146 0.004791
11.25943 9.47472 0.08599 0.008119 -0.012062 -0.010376
11.22519 10.52886 12.58087 0.039822 0.012171 -0.015928
10.18640 10.63647 11.65843 -0.010140 -0.006581 -0.022782
9.20575 9.65193 11.60638 -0.009227 0.009421 -0.016709
12.58138 11.97212 0.41644 0.008712 0.020114 0.011120
0.45083 12.10408 0.78976 0.002191 -0.007414 -0.040956
0.77057 12.50332 2.09132 -0.005286 0.003746 -0.012489
13.20859 12.80320 2.97857 0.001797 -0.003759 -0.026992
11.87287 12.77818 2.55535 0.011938 -0.001691 -0.039687
11.55382 12.34795 1.28487 0.018226 0.005106 -0.019084
12.55852 12.31643 5.26312 0.025703 -0.003612 -0.024307
12.61167 13.03158 6.53782 -0.008330 -0.002301 0.028892
0.19379 0.48209 6.47212 0.019938 0.009193 0.007955
0.67691 0.53521 5.05277 0.008169 -0.008237 -0.008597
0.61520 1.17474 7.60148 -0.001619 -0.005772 -0.006509
13.31510 0.96730 8.74612 0.014656 0.011493 0.003922
12.15200 0.20303 8.72160 -0.007403 -0.011591 -0.029356
11.78479 12.88870 7.63778 0.006800 0.000696 -0.009215
11.45727 0.30726 10.01095 -0.003341 0.004384 0.016372
0.04661 1.49293 10.15549 -0.003029 0.004329 0.016516
11.92346 1.47376 12.15856 -0.005681 -0.003946 0.016922
10.57282 1.48597 12.55096 0.003122 0.002054 0.014189
10.20882 1.93141 0.41499 -0.000138 0.008967 0.033299
11.18382 2.39638 1.29912 0.012074 -0.012770 -0.017822
12.52942 2.36506 0.92696 -0.006801 0.008092 0.030092
12.90184 1.89433 13.07696 -0.008446 -0.004065 0.009824
9.78651 3.38629 3.04888 0.043892 -0.017790 -0.010197
8.84054 4.02901 2.24325 -0.005189 0.005860 -0.014092
7.77301 4.71009 2.83367 0.004494 -0.010059 -0.005239
7.64447 4.75039 4.21946 -0.014207 0.010277 0.003051
8.58713 4.09166 5.02119 -0.006155 -0.004250 0.026945
9.64768 3.40702 4.44341 -0.003271 0.004675 0.017569
5.40972 5.37665 5.37790 0.012175 0.018067 -0.001304
5.13477 6.51843 6.32140 -0.011861 0.001552 0.001287
6.24429 7.37243 6.31151 -0.010809 0.009788 0.006472
7.18776 6.88333 5.28672 0.013919 -0.004362 -0.016960
6.39292 8.45286 7.17646 -0.009622 0.000315 0.004523
5.32247 8.65956 8.03368 0.009626 -0.000378 -0.003636
4.16837 7.87526 7.99347 -0.011108 -0.008547 0.001659
4.04120 6.77078 7.14884 0.001326 0.004175 -0.002740
3.16584 8.50052 8.89968 0.002841 0.000815 0.006803
5.12452 9.75971 9.00480 -0.004679 -0.006588 0.006558
3.06124 10.79113 9.96788 -0.000124 -0.012591 -0.000144
1.69753 10.94383 9.69555 -0.001301 0.002065 -0.001424
1.02854 12.11297 10.04597 -0.002235 0.012896 0.001508
1.73340 13.19330 10.58480 -0.003555 -0.001938 0.008955
3.06372 12.99792 10.97058 0.000469 0.008460 0.007799
3.72097 11.80096 10.68879 -0.003509 0.004376 0.007228
1.49333 3.64410 10.00859 0.006032 -0.002018 0.076545
0.09274 3.06563 10.16122 0.017345 0.005817 -0.055771
12.56703 3.59092 9.17401 0.016429 0.010221 0.008564
12.96583 4.30787 8.09830 0.035732 -0.032119 0.026719
0.90472 4.53417 7.82011 -0.019667 -0.005973 -0.003261
1.86073 4.18783 8.71160 0.028810 0.006788 -0.006845
11.07553 5.86977 7.89466 -0.021718 -0.025339 0.019533
10.87121 6.99683 6.98219 0.000146 -0.003416 -0.007272
11.51760 6.71318 5.76936 0.000419 -0.003571 0.017635
12.30507 5.46829 5.95392 -0.038713 0.026408 0.033967
11.39361 7.53985 4.65672 -0.000514 0.012900 -0.012907
10.63477 8.68579 4.87410 0.005428 -0.003607 -0.000785
10.11175 9.01673 6.12680 0.001081 0.006298 -0.027201
10.18743 8.17834 7.22578 -0.004857 0.018077 0.014454
9.33418 10.26503 6.00488 0.028462 -0.024420 -0.027229
10.10187 9.66901 3.89565 -0.012435 0.003755 0.112748
8.61778 11.69685 4.12464 -0.007150 0.004821 -0.000755
7.82003 11.58278 2.98232 0.004686 0.007193 0.003334
7.02407 12.65354 2.57379 0.003536 -0.006933 0.007197
7.03065 0.36864 3.32302 -0.035993 0.035823 -0.004115
7.87277 0.49601 4.43158 0.009587 -0.002879 0.009727
8.66707 12.90691 4.82877 0.020115 -0.002875 0.009784
5.58170 1.72994 1.93853 -0.010018 0.011511 -0.043296
4.39296 2.45713 2.04430 -0.010850 0.009329 0.008508
3.75146 2.86906 0.87918 -0.002800 0.002296 -0.006042
4.27816 2.55020 13.02708 -0.000160 -0.003275 -0.007467
5.46305 1.81815 12.94596 0.002040 -0.003054 -0.002180
6.13542 1.41426 0.69538 -0.021846 0.015532 0.001549
12.05865 6.88539 10.89475 -0.006855 0.002815 0.002661
3.40433 8.48726 1.82374 0.026836 -0.001025 -0.007664
6.18551 2.14926 8.78704 -0.002534 -0.002152 -0.010336
8.40332 7.44332 12.30136 0.003205 0.016023 0.007627
13.39187 13.01404 4.37156 0.014436 -0.010742 -0.026859
12.28239 1.05240 10.85046 -0.000521 -0.003206 0.033774
6.72070 5.62988 4.87192 0.010131 -0.016448 -0.021461
3.76643 9.66760 9.43725 -0.014193 0.003619 0.019961
12.04525 5.03697 7.29924 -0.004683 -0.004899 -0.036706
9.31207 10.57847 4.64235 -0.012343 0.022433 -0.015078
3.78206 11.09628 6.69317 0.022371 0.028051 0.021071
12.17620 4.86897 12.05375 -0.010144 -0.011017 0.003098
12.52868 8.98965 10.01737 -0.007705 -0.037849 0.006254
3.10167 6.23891 2.43449 0.000584 0.017376 0.005963
3.32174 10.49175 0.60090 -0.002050 0.006999 -0.013471
12.25647 11.47232 12.56706 -0.021078 -0.031836 -0.016821
7.76589 1.04760 10.13307 0.001727 -0.007504 0.008516
4.79217 3.82483 7.93209 0.021415 -0.024312 0.017272
9.76455 5.74466 13.21702 -0.010197 0.023459 -0.011572
6.48451 8.42028 11.34351 0.004485 0.003002 -0.002426
10.93758 2.77203 2.60863 -0.050511 0.037349 0.034831
11.94795 11.28340 5.02226 0.010409 -0.003576 -0.011141
1.50495 1.27328 4.55039 0.000068 -0.008713 -0.014271
10.34809 13.31348 10.26070 -0.008879 0.002845 -0.001245
2.25522 3.71841 10.98042 -0.042432 -0.002656 -0.061553
1.23502 1.01202 10.78943 -0.011483 -0.016773 0.008239
4.71038 4.42784 5.09095 -0.008716 -0.020549 -0.017239
8.18363 7.44209 4.84709 -0.014488 -0.019010 -0.006681
2.02650 8.09982 9.10857 -0.011696 0.004742 0.009473
5.93814 10.59943 9.34271 -0.011809 0.010958 0.010020
6.20092 1.44178 3.13974 0.031520 -0.046252 0.014590
10.51842 5.66081 8.97223 0.029756 -0.012724 -0.066971
13.05879 4.90528 5.17965 -0.017644 0.012058 -0.013326
8.77685 10.88304 6.90920 0.016254 -0.024001 -0.008459
10.24336 9.68729 2.68866 -0.011443 0.024437 -0.024681
1.34794 9.91665 11.85559 -0.018570 -0.013093 -0.010122
1.04359 5.26432 0.46761 0.011500 0.005129 0.010330
5.23215 10.36131 2.39154 -0.013911 -0.017610 0.009962
5.38598 11.62600 4.52232 -0.012857 -0.009678 0.006245
2.21298 9.21154 6.16702 0.000214 0.017499 0.014106
2.07176 7.93545 4.03808 0.014007 0.017107 0.003939
6.49745 11.56486 6.66721 -0.006097 -0.005321 0.001498
7.51940 0.08842 7.66866 -0.003151 0.001918 0.005684
3.60844 1.72788 8.45534 -0.000291 0.013947 0.007886
2.58049 13.14921 7.45779 -0.010491 -0.000296 0.003053
5.36734 6.19364 9.63810 0.009851 -0.014500 -0.001700
8.94077 3.29968 11.80150 -0.001034 0.018419 0.011087
10.29075 7.69118 0.77789 0.004873 0.016062 -0.005371
12.03631 9.42988 0.84802 -0.001785 0.003267 -0.014504
10.14295 11.48796 10.98227 -0.003239 -0.009952 -0.008480
8.40079 9.74208 10.87800 0.000943 -0.004147 -0.004665
1.24917 11.84409 0.09558 -0.003703 -0.010418 -0.027259
1.81240 12.53675 2.41323 -0.018795 -0.001247 -0.007605
11.07545 13.06996 3.23906 0.026973 0.000784 -0.007338
10.51391 12.27708 0.96973 0.007472 -0.004810 -0.017927
1.47868 1.83767 7.56992 -0.004961 -0.008203 -0.000011
10.92190 12.22075 7.66923 0.011584 0.007779 0.002099
9.80660 1.11270 11.87378 0.015583 0.001441 0.001334
9.16079 1.89211 0.71076 0.011558 0.004400 0.013101
13.28828 2.68474 1.64228 -0.005664 0.006686 0.024239
0.48861 1.85593 12.81969 -0.009123 -0.006344 0.000808
8.97239 4.06780 1.16530 0.008604 -0.007936 0.010829
7.05453 5.24700 2.21165 0.015981 -0.015124 -0.000999
8.49715 4.14014 6.10872 -0.014415 0.007248 0.002761
10.39942 2.90128 5.05193 -0.016429 0.014171 0.007866
7.26707 9.10397 7.18459 -0.012674 -0.006228 0.002152
3.14615 6.15285 7.13142 0.000685 0.005562 -0.001118
1.12288 10.14128 9.24045 -0.000709 0.002682 -0.001280
13.42983 12.13514 9.88681 -0.004229 0.002971 -0.000985
3.59303 0.33039 11.48369 -0.001473 0.006179 0.002613
4.76134 11.68176 10.97880 -0.005791 0.001025 0.004091
13.22970 3.36721 11.16773 0.001849 0.003301 0.053921
11.50918 3.42581 9.37647 0.019859 -0.006611 0.005415
1.17853 5.01463 6.88026 -0.011518 -0.004058 0.005554
2.91387 4.40488 8.53475 -0.019019 -0.008143 -0.007560
11.83031 7.28838 3.68925 -0.019204 0.020967 0.000110
9.73370 8.42522 8.18642 0.013547 -0.022838 -0.002123
7.79935 10.64235 2.43137 -0.012815 0.019045 -0.002320
6.36701 12.53753 1.71311 -0.001061 0.010824 0.007516
7.85659 1.43392 4.98298 0.012831 -0.007608 0.007973
9.29943 13.00189 5.70911 0.006209 -0.009293 0.000818
4.00387 2.70487 3.03340 0.014092 -0.005413 -0.008613
2.83081 3.45093 0.95607 0.023724 -0.007715 -0.001166
5.88314 1.53996 11.97891 -0.018860 0.007429 0.004477
7.07268 0.86337 0.61909 -0.023523 0.016124 -0.002585
11.27297 6.63291 10.28778 -0.023218 -0.002379 -0.009210
3.75840 2.87717 12.12831 0.011272 -0.013455 0.007236
-----------------------------------------------------------------------------------
total drift: -0.034925 -0.056338 0.006639
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4198750880 eV
energy without entropy= -1428.4673290714 energy(sigma->0) = -1428.43569308
d Force = 0.1235146E-04[-0.314E-06, 0.250E-04] d Energy = 0.1239094E-04-0.395E-07
d Force =-0.3709006E+00[-0.371E+00,-0.371E+00] d Ewald =-0.3709006E+00 0.250E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1282038E-02 (-0.3529031E-01)
number of electron 692.0000041 magnetization
augmentation part 29.5252267 magnetization
free energy = -0.142842115443E+04 energy without entropy= -0.142846857696E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.6292669E-03 (-0.8078694E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5242768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
0.8972
free energy = -0.142842178370E+04 energy without entropy= -0.142846914917E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.4944953E-04 (-0.2621127E-04)
number of electron 692.0000042 magnetization
augmentation part 29.5242561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
0.9953 1.7441
free energy = -0.142842173425E+04 energy without entropy= -0.142846915246E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1338680E-04 (-0.1078618E-04)
number of electron 692.0000042 magnetization
augmentation part 29.5246100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
2.2466 0.9264 0.9264
free energy = -0.142842172086E+04 energy without entropy= -0.142846908537E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.5959009E-07 (-0.1808255E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5246100 magnetization
free energy = -0.142842172092E+04 energy without entropy= -0.142846910648E+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 -57.1017 2 -55.1862 3 -55.2043 4 -57.1231 5 -55.0471
6 -55.2521 7 -55.2680 8 -55.1547 9 -57.1895 10 -57.2128
11 -55.3019 12 -54.3887 13 -54.2709 14 -55.8230 15 -54.3278
16 -54.4426 17 -55.6360 18 -54.2201 19 -54.3158 20 -55.3609
21 -54.3704 22 -54.2075 23 -57.3814 24 -55.4902 25 -55.4858
26 -57.4260 27 -55.3904 28 -55.4966 29 -55.4607 30 -55.3096
31 -57.3560 32 -57.4069 33 -55.2717 34 -54.0744 35 -54.0288
36 -55.3797 37 -53.8292 38 -54.0969 39 -55.5271 40 -54.0901
41 -54.2558 42 -55.1950 43 -54.2233 44 -54.0809 45 -57.2571
46 -55.2846 47 -55.3643 48 -57.2496 49 -55.2359 50 -55.4373
51 -55.2054 52 -55.1552 53 -56.8947 54 -57.4465 55 -55.3197
56 -54.1571 57 -54.2480 58 -55.6550 59 -54.1331 60 -54.2261
61 -55.9383 62 -54.3489 63 -54.5230 64 -55.3627 65 -54.6310
66 -54.4707 67 -57.1748 68 -55.3522 69 -55.3540 70 -57.2425
71 -55.1962 72 -55.2984 73 -55.3444 74 -55.2760 75 -57.2861
76 -57.1366 77 -55.2729 78 -54.1364 79 -54.1903 80 -55.7172
81 -54.0980 82 -54.1495 83 -56.4135 84 -54.9813 85 -54.9816
86 -55.9960 87 -55.1451 88 -54.5821 89 -57.8352 90 -55.5615
91 -55.5663 92 -57.6768 93 -55.3755 94 -55.4026 95 -55.3836
96 -55.3644 97 -57.3077 98 -57.2525 99 -55.4002 100 -54.5008
101 -54.3898 102 -55.8125 103 -54.2659 104 -54.4778 105 -55.4037
106 -53.7345 107 -53.7991 108 -53.5971 109 -53.9313 110 -53.9933
111 -70.2271 112 -70.5657 113 -70.8693 114 -70.8254 115 -70.6429
116 -70.5305 117 -70.5544 118 -70.6583 119 -71.1467 120 -70.7589
121 -77.2268 122 -75.7987 123 -75.7735 124 -75.8974 125 -75.9547
126 -76.8093 127 -76.0543 128 -76.1550 129 -76.1041 130 -76.1131
131 -77.2666 132 -76.0463 133 -75.8937 134 -75.4873 135 -75.7225
136 -77.1607 137 -75.8065 138 -75.9833 139 -75.9771 140 -75.8472
141 -77.0742 142 -76.6654 143 -76.4040 144 -76.0241 145 -75.9425
146 -37.9125 147 -38.0625 148 -37.5748 149 -37.5886 150 -37.7162
151 -37.7261 152 -37.4452 153 -37.4689 154 -37.7168 155 -37.6180
156 -38.3668 157 -38.1728 158 -37.2376 159 -37.3669 160 -36.9096
161 -37.2373 162 -37.2950 163 -37.3796 164 -37.5357 165 -37.3970
166 -38.2533 167 -38.0794 168 -37.2060 169 -37.6833 170 -37.3750
171 -37.4033 172 -37.5830 173 -37.6880 174 -38.0000 175 -37.8342
176 -38.1403 177 -38.2293 178 -37.2341 179 -37.6419 180 -37.3335
181 -37.1668 182 -37.8383 183 -38.0688 184 -38.1432 185 -37.7110
186 -38.2914 187 -38.3265 188 -37.6596 189 -37.6967 190 -37.5593
191 -37.7782 192 -36.8290 193 -36.9927 194 -37.2882 195 -37.5249
196 -39.8158 197 -36.7613
E-fermi : -0.3324 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9576 2.00000
2 -22.6471 2.00000
3 -22.6405 2.00000
4 -22.6047 2.00000
5 -22.5903 2.00000
6 -22.5336 2.00000
7 -22.5110 2.00000
8 -22.4923 2.00000
9 -22.4257 2.00000
10 -22.4030 2.00000
11 -22.3611 2.00000
12 -22.3536 2.00000
13 -22.3135 2.00000
14 -22.2451 2.00000
15 -22.1823 2.00000
16 -22.0621 2.00000
17 -22.0445 2.00000
18 -21.9293 2.00000
19 -21.8818 2.00000
20 -21.8457 2.00000
21 -21.8424 2.00000
22 -21.8150 2.00000
23 -21.7624 2.00000
24 -21.6982 2.00000
25 -21.4679 2.00000
26 -20.2452 2.00000
27 -19.9194 2.00000
28 -19.8468 2.00000
29 -19.8408 2.00000
30 -19.7598 2.00000
31 -19.7229 2.00000
32 -19.6968 2.00000
33 -19.6651 2.00000
34 -19.6210 2.00000
35 -19.3479 2.00000
36 -18.1239 2.00000
37 -18.0631 2.00000
38 -17.9546 2.00000
39 -17.9032 2.00000
40 -17.7124 2.00000
41 -17.2423 2.00000
42 -17.0967 2.00000
43 -17.0777 2.00000
44 -16.9331 2.00000
45 -16.8625 2.00000
46 -16.8091 2.00000
47 -16.7280 2.00000
48 -16.6493 2.00000
49 -16.5491 2.00000
50 -16.3456 2.00000
51 -15.9790 2.00000
52 -15.9141 2.00000
53 -15.8230 2.00000
54 -15.7143 2.00000
55 -15.5786 2.00000
56 -15.3336 2.00000
57 -15.2374 2.00000
58 -15.2142 2.00000
59 -15.0434 2.00000
60 -14.9766 2.00000
61 -14.9593 2.00000
62 -14.7407 2.00000
63 -14.7070 2.00000
64 -14.6790 2.00000
65 -14.3835 2.00000
66 -14.2942 2.00000
67 -14.2583 2.00000
68 -14.1859 2.00000
69 -14.1538 2.00000
70 -14.1329 2.00000
71 -14.0456 2.00000
72 -14.0008 2.00000
73 -13.9514 2.00000
74 -13.9325 2.00000
75 -13.8803 2.00000
76 -13.8235 2.00000
77 -13.6617 2.00000
78 -13.5874 2.00000
79 -13.4394 2.00000
80 -13.3286 2.00000
81 -13.0054 2.00000
82 -12.8762 2.00000
83 -12.8499 2.00000
84 -12.7507 2.00000
85 -12.6170 2.00000
86 -12.5342 2.00000
87 -12.5218 2.00000
88 -12.4577 2.00000
89 -12.4054 2.00000
90 -12.2433 2.00000
91 -12.1351 2.00000
92 -11.9696 2.00000
93 -11.9313 2.00000
94 -11.7073 2.00000
95 -11.6715 2.00000
96 -11.5769 2.00000
97 -11.4209 2.00000
98 -11.4032 2.00000
99 -11.2723 2.00000
100 -11.1719 2.00000
101 -11.1401 2.00000
102 -11.0227 2.00000
103 -10.9995 2.00000
104 -10.9577 2.00000
105 -10.9350 2.00000
106 -10.8606 2.00000
107 -10.7953 2.00000
108 -10.6478 2.00000
109 -10.6078 2.00000
110 -10.5196 2.00000
111 -10.4988 2.00000
112 -10.4862 2.00000
113 -10.3731 2.00000
114 -10.3332 2.00000
115 -10.2918 2.00000
116 -10.2295 2.00000
117 -10.2196 2.00000
118 -10.1559 2.00000
119 -10.1361 2.00000
120 -10.0602 2.00000
121 -10.0049 2.00000
122 -9.9627 2.00000
123 -9.8720 2.00000
124 -9.7506 2.00000
125 -9.6678 2.00000
126 -9.5252 2.00000
127 -9.4224 2.00000
128 -9.3756 2.00000
129 -9.2732 2.00000
130 -9.1677 2.00000
131 -9.1355 2.00000
132 -9.0733 2.00000
133 -9.0547 2.00000
134 -9.0011 2.00000
135 -8.9051 2.00000
136 -8.8130 2.00000
137 -8.7748 2.00000
138 -8.7545 2.00000
139 -8.7361 2.00000
140 -8.6595 2.00000
141 -8.6497 2.00000
142 -8.4212 2.00000
143 -8.3569 2.00000
144 -8.3036 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 904.81754 904.81754 904.81754
Ewald -3818.21128 47.57909 -3047.07215 -193.06771 2254.06657 1091.06111
Hartree 5982.43064 9618.94825 6481.26023 -315.59441 1148.26506 190.65307
E(xc) -2773.14570 -2775.06379 -2773.04118 0.98784 5.77973 4.83988
Local -10801.49828-18396.49783-12133.43246 535.45458 -3330.69247 -1203.16184
n-local -1260.55960 -1259.32964 -1258.85265 -8.05878 -0.26249 -5.17367
augment 136.98566 139.25572 140.77456 -0.37320 2.28486 0.27464
Kinetic 11610.83445 11706.77203 11673.33931 -17.93697 -79.19924 -74.12187
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3465594 -13.5186236 -12.2067984 1.4113623 0.2420124 4.3713201
in kB -12.0855898 -8.9052414 -8.0410912 0.9297191 0.1594230 2.8795580
external PRESSURE = -9.6773074 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.709E+02 -.844E+01 -.318E+02 0.767E+02 0.820E+01 0.305E+02 -.576E+01 0.240E+00 0.136E+01 -.185E-03 -.546E-04 -.195E-03
0.115E+02 -.688E+01 0.419E+02 -.107E+02 0.718E+01 -.477E+02 -.768E+00 -.310E+00 0.588E+01 0.160E-03 0.109E-03 -.411E-03
0.484E+02 -.338E+02 0.469E+02 -.522E+02 0.366E+02 -.502E+02 0.384E+01 -.284E+01 0.330E+01 -.111E-03 0.254E-03 -.406E-03
-.163E+01 0.144E+02 -.592E+02 0.115E+01 -.142E+02 0.649E+02 0.467E+00 -.236E+00 -.569E+01 0.975E-04 0.700E-04 0.188E-03
-.373E+02 0.288E+02 -.383E+02 0.413E+02 -.315E+02 0.415E+02 -.400E+01 0.268E+01 -.317E+01 0.325E-04 0.596E-04 0.107E-03
-.401E+02 -.251E+02 -.948E+01 0.449E+02 0.286E+02 0.958E+01 -.473E+01 -.360E+01 -.916E-01 -.213E-03 -.683E-04 0.221E-03
0.555E+02 0.319E+02 0.182E+02 -.603E+02 -.353E+02 -.183E+02 0.485E+01 0.338E+01 0.102E+00 -.188E-04 0.188E-03 0.248E-03
0.413E+02 0.310E+02 0.387E+02 -.445E+02 -.354E+02 -.411E+02 0.322E+01 0.445E+01 0.242E+01 -.811E-04 0.312E-04 0.122E-03
0.476E+02 0.296E+02 0.114E+02 -.535E+02 -.297E+02 -.122E+02 0.589E+01 0.450E-01 0.826E+00 0.155E-03 -.121E-03 0.176E-03
-.455E+02 -.330E+02 -.474E+02 0.483E+02 0.373E+02 0.502E+02 -.282E+01 -.428E+01 -.278E+01 -.358E-03 -.129E-03 -.233E-03
-.679E+02 -.703E+01 -.523E+02 0.737E+02 0.636E+01 0.538E+02 -.576E+01 0.671E+00 -.154E+01 -.286E-03 -.615E-04 -.831E-04
0.637E+01 -.260E+02 -.575E+02 -.810E+01 0.277E+02 0.627E+02 0.173E+01 -.167E+01 -.519E+01 0.169E-03 0.133E-03 -.364E-04
0.732E+02 0.117E+02 0.192E+00 -.789E+02 -.125E+02 0.932E+00 0.573E+01 0.792E+00 -.112E+01 0.634E-04 0.106E-03 0.312E-03
-.338E+02 -.271E+02 0.651E+02 0.354E+02 0.296E+02 -.702E+02 -.152E+01 -.250E+01 0.514E+01 0.143E-03 -.936E-04 0.339E-03
-.411E+02 -.187E+02 0.138E+02 0.469E+02 0.198E+02 -.147E+02 -.577E+01 -.112E+01 0.981E+00 -.112E-03 -.139E-04 0.406E-03
-.408E+02 0.216E+02 0.630E+02 0.431E+02 -.230E+02 -.682E+02 -.234E+01 0.136E+01 0.523E+01 0.120E-03 0.545E-04 -.915E-04
0.244E+02 -.178E+02 -.566E+02 -.268E+02 0.192E+02 0.618E+02 0.242E+01 -.138E+01 -.521E+01 0.103E-03 -.166E-03 0.526E-03
0.230E+02 0.497E+02 0.546E+02 -.231E+02 -.547E+02 -.576E+02 0.511E-01 0.504E+01 0.298E+01 -.341E-03 -.399E-03 -.388E-03
0.381E+02 0.214E+02 0.612E+02 -.416E+02 -.220E+02 -.658E+02 0.353E+01 0.633E+00 0.462E+01 -.405E-03 -.593E-03 -.568E-03
-.200E+00 -.462E+02 -.370E+02 0.898E-01 0.513E+02 0.399E+02 0.124E+00 -.508E+01 -.293E+01 0.268E-03 0.195E-03 0.636E-03
-.276E+02 -.338E+02 -.466E+02 0.310E+02 0.343E+02 0.514E+02 -.335E+01 -.500E+00 -.477E+01 0.111E-03 0.103E-03 0.285E-03
0.379E+02 -.158E+02 -.444E+02 -.400E+02 0.172E+02 0.497E+02 0.209E+01 -.136E+01 -.534E+01 -.615E-03 0.296E-03 -.415E-04
0.439E+02 -.293E+02 -.180E+02 -.487E+02 0.324E+02 0.185E+02 0.484E+01 -.309E+01 -.430E+00 -.366E-03 0.224E-03 -.179E-03
-.143E+02 0.260E+02 0.244E+02 0.165E+02 -.276E+02 -.294E+02 -.222E+01 0.151E+01 0.506E+01 -.157E-03 0.676E-04 -.417E-03
-.397E+02 0.357E+02 0.208E+02 0.447E+02 -.386E+02 -.212E+02 -.494E+01 0.292E+01 0.467E+00 0.445E-03 -.142E-03 -.693E-03
0.561E+02 0.213E+01 0.313E+02 -.617E+02 -.398E+01 -.356E+02 0.561E+01 0.185E+01 0.430E+01 0.691E-03 0.449E-03 0.697E-03
0.904E+01 -.182E+02 0.174E+02 -.119E+02 0.200E+02 -.223E+02 0.291E+01 -.184E+01 0.484E+01 -.439E-03 0.181E-03 -.632E-03
-----------------------------------------------------------------------------------------------
0.858E+01 0.481E+01 0.610E+02 -.620E-12 -.774E-12 0.190E-11 -.863E+01 -.485E+01 -.610E+02 0.187E-01 -.138E-01 -.206E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59971 5.99154 11.80744 0.000252 -0.019910 0.016195
0.29623 6.68828 12.40236 0.000090 -0.001346 0.005227
0.38150 7.96347 11.82570 -0.000899 0.003066 -0.001742
12.77054 8.08070 10.79877 0.021019 -0.016807 0.030344
1.30479 8.90735 12.25899 0.000258 -0.005594 0.001402
2.12002 8.48831 13.30243 -0.000907 -0.011547 -0.012753
2.04728 7.20390 0.45818 0.011162 -0.002298 -0.011062
1.13914 6.25149 0.01505 -0.015892 -0.006735 -0.012006
2.90209 7.17007 1.66974 0.012985 0.012097 -0.007644
3.01725 9.31643 0.73609 0.022907 0.011257 0.007854
3.66485 9.06404 3.09519 0.001615 -0.009088 -0.001295
4.59640 10.09050 3.23226 0.005070 0.000500 0.014051
4.67764 10.80443 4.42841 0.004962 -0.007959 -0.017602
3.82139 10.46833 5.47487 0.009461 0.012774 0.001037
2.89217 9.42921 5.34364 -0.007777 -0.008796 -0.004306
2.81333 8.72662 4.15624 0.007207 0.003909 -0.001585
4.46543 12.27091 6.98410 -0.001922 -0.013357 -0.003349
5.85392 12.37109 7.01139 -0.009375 0.001202 0.010000
6.43579 0.03093 7.58116 -0.008976 0.000141 -0.002425
5.62442 1.03873 8.10406 0.009661 0.004068 0.003049
4.23183 0.94589 8.03053 0.003734 0.003099 -0.004917
3.65716 13.29421 7.46468 0.016549 -0.009803 0.003146
7.18208 2.06293 9.79324 0.007349 -0.014188 0.003238
7.29966 3.43197 10.36312 0.005134 0.013320 0.009574
6.33741 4.24469 9.75562 0.002205 0.003541 -0.001892
5.65033 3.44816 8.71860 0.032857 -0.010038 0.026836
6.13079 5.57466 10.10740 0.000083 0.010753 0.001340
7.00662 6.05807 11.07057 -0.002343 -0.006108 -0.000452
7.98874 5.25295 11.65319 0.004799 0.006743 0.012343
8.16102 3.90895 11.34433 -0.003357 -0.004606 -0.001623
8.84356 6.10722 12.50316 -0.024073 0.008952 -0.015339
7.19901 7.45089 11.55301 0.013333 0.013466 0.011921
9.26246 8.56456 12.49201 -0.010924 -0.009465 -0.000996
10.26916 8.50281 0.05838 -0.012395 -0.004044 -0.010631
11.25990 9.47426 0.08562 0.022466 0.014436 -0.019052
11.22567 10.52810 12.57959 0.024024 0.015556 -0.004406
10.18578 10.63619 11.65740 0.028245 -0.001308 -0.001815
9.20522 9.65211 11.60571 -0.004801 -0.009513 -0.001788
12.58184 11.97263 0.41553 -0.003616 -0.000624 -0.006024
0.45109 12.10367 0.78794 0.013826 0.010554 0.000016
0.77073 12.50331 2.08994 -0.018331 0.000305 -0.022101
13.20855 12.80321 2.97710 0.015868 -0.004184 -0.009336
11.87292 12.77839 2.55402 0.009999 0.000063 -0.025870
11.55427 12.34789 1.28335 0.003902 0.020492 0.011863
12.55948 12.31617 5.26264 0.014878 -0.005225 -0.019581
12.61191 13.03142 6.53789 0.010137 0.000418 0.002831
0.19431 0.48204 6.47211 0.009051 0.000213 0.003905
0.67747 0.53502 5.05256 0.000737 -0.014654 -0.016970
0.61533 1.17469 7.60154 0.005087 0.000325 -0.002699
13.31525 0.96750 8.74637 0.003187 0.002347 -0.003091
12.15186 0.20316 8.72133 0.002377 -0.000304 -0.010436
11.78500 12.88872 7.63758 -0.011813 -0.010089 -0.003649
11.45710 0.30725 10.01109 -0.003682 0.007404 0.021777
0.04679 1.49264 10.15584 -0.015714 0.014633 0.024904
11.92293 1.47383 12.15996 0.014871 -0.008986 -0.004395
10.57235 1.48602 12.55159 0.002819 0.006323 0.029391
10.20872 1.93168 0.41613 0.012766 -0.005578 -0.005815
11.18429 2.39613 1.29931 -0.016229 0.006758 0.021673
12.52967 2.36545 0.92824 0.005244 -0.004068 0.002934
12.90203 1.89445 13.07798 -0.028657 -0.005142 0.013717
9.78645 3.38672 3.04934 0.022879 -0.009814 -0.001023
8.84041 4.02911 2.24248 0.023552 -0.012712 0.000289
7.77332 4.70959 2.83281 -0.005864 -0.003706 0.038158
7.64479 4.74978 4.21938 -0.018511 0.013362 -0.008031
8.58689 4.09149 5.02258 -0.020616 0.007656 0.005196
9.64723 3.40733 4.44472 0.003247 0.003137 -0.029841
5.40983 5.37671 5.37762 -0.007750 -0.022081 -0.018550
5.13456 6.51862 6.32134 -0.005575 -0.004807 -0.007090
6.24410 7.37264 6.31132 -0.009682 0.001485 0.002724
7.18785 6.88336 5.28645 -0.015259 -0.029954 -0.011510
6.39262 8.45281 7.17655 -0.005491 0.002526 0.002762
5.32241 8.65950 8.03387 -0.002127 0.000354 0.003578
4.16803 7.87526 7.99374 -0.001249 -0.007278 -0.001970
4.04099 6.77101 7.14888 -0.003459 -0.004007 -0.005171
3.16568 8.50025 8.89987 -0.009889 0.012531 0.021154
5.12431 9.75953 9.00526 -0.001421 0.006028 0.011330
3.06095 10.79127 9.96826 -0.001094 -0.008992 -0.000370
1.69708 10.94410 9.69539 0.010644 -0.003154 0.001267
1.02831 12.11336 10.04590 0.003397 0.003848 0.002630
1.73354 13.19320 10.58532 -0.014358 -0.002453 0.001446
3.06390 12.99825 10.97095 -0.006932 0.004775 0.005465
3.72088 11.80130 10.68920 -0.011013 -0.007985 0.000306
1.49329 3.64397 10.00963 -0.042353 0.009017 -0.037525
0.09296 3.06649 10.16177 0.003269 -0.027768 -0.037448
12.56758 3.59080 9.17441 0.014119 0.015227 0.006744
12.96662 4.30717 8.09838 0.004348 -0.016500 0.013736
0.90492 4.53403 7.81979 0.007727 -0.010568 0.016622
1.86133 4.18781 8.71187 -0.031170 0.002580 -0.023512
11.07508 5.86850 7.89471 0.021369 0.019185 -0.072447
10.87100 6.99705 6.98236 -0.001678 -0.006937 0.003144
11.51745 6.71371 5.76972 -0.001033 0.006251 -0.008393
12.30426 5.46888 5.95417 -0.009239 -0.000247 0.010215
11.39375 7.54029 4.65605 0.004684 -0.006938 0.004862
10.63506 8.68582 4.87382 -0.005325 0.008176 0.007558
10.11189 9.01676 6.12627 0.005225 -0.011584 0.010856
10.18738 8.17882 7.22653 0.001806 0.011924 -0.015452
9.33492 10.26479 6.00405 0.005698 -0.010704 0.010256
10.10151 9.66967 3.89722 0.004300 0.007480 -0.037625
8.61772 11.69729 4.12475 -0.010256 0.001886 -0.014254
7.81997 11.58313 2.98204 0.007619 0.003960 0.014022
7.02387 12.65355 2.57378 -0.005821 0.011044 0.006102
7.03039 0.36882 3.32374 -0.012210 0.007265 -0.007342
7.87368 0.49590 4.43249 -0.020874 -0.003438 -0.025101
8.66802 12.90683 4.82927 0.006571 0.002435 0.003672
5.58107 1.73069 1.93815 0.013203 -0.013162 -0.015191
4.39255 2.45741 2.04477 -0.010335 0.011487 -0.008721
3.75148 2.86905 0.87908 0.018211 -0.009407 -0.010364
4.27816 2.55004 13.02659 -0.009215 0.002609 0.006711
5.46289 1.81819 12.94546 0.007110 -0.006593 -0.005296
6.13474 1.41473 0.69554 -0.017302 0.014547 -0.024073
12.05792 6.88534 10.89457 -0.020951 0.002147 -0.010207
3.40607 8.48683 1.82348 0.017847 0.002230 0.000087
6.18584 2.14912 8.78694 -0.010380 0.015472 -0.012224
8.40354 7.44375 12.30186 -0.004595 0.005449 0.003343
13.39266 13.01347 4.37093 0.009451 -0.005612 -0.031275
12.28209 1.05181 10.85141 0.009804 0.007739 0.023043
6.72089 5.62949 4.87129 -0.008839 0.000123 -0.003027
3.76635 9.66749 9.43808 -0.017338 -0.006791 0.009499
12.04496 5.03632 7.29904 0.011236 -0.014670 -0.035972
9.31172 10.57926 4.64235 0.008809 -0.008448 -0.008766
3.78253 11.09618 6.69340 0.008192 0.016505 0.021273
12.17618 4.86907 12.05390 -0.003933 0.017472 -0.006827
12.52822 8.98882 10.01695 -0.025301 0.009721 -0.039188
3.10191 6.23962 2.43528 0.007691 -0.008735 0.020419
3.32141 10.49148 0.60043 -0.010042 -0.035309 -0.006807
12.25659 11.47191 12.56689 -0.023148 -0.034554 -0.043486
7.76566 1.04790 10.13335 -0.010363 0.019961 0.002927
4.79227 3.82405 7.93212 -0.017020 -0.004785 -0.019834
9.76481 5.74558 13.21703 0.023780 0.007425 0.016884
6.48485 8.42029 11.34339 0.009821 -0.008921 -0.001098
10.93703 2.77281 2.60914 -0.027689 0.023061 0.024499
11.94854 11.28335 5.02161 0.010885 -0.003608 -0.008796
1.50507 1.27292 4.54944 0.005917 -0.002176 -0.010326
10.34779 13.31373 10.26085 -0.008379 0.000951 -0.005141
2.25428 3.71822 10.97984 0.034828 0.002573 0.040750
1.23449 1.01145 10.78994 -0.003309 -0.004709 0.013642
4.71032 4.42731 5.09021 0.016843 0.020593 -0.001179
8.18338 7.44130 4.84651 0.016364 0.004707 -0.015152
2.02602 8.10011 9.10904 0.000157 0.003756 0.003706
5.93743 10.59990 9.34317 -0.012157 0.001464 0.004575
6.20090 1.44105 3.13955 0.014147 -0.016616 0.013734
10.51893 5.65983 8.97099 -0.022906 -0.031219 0.030007
13.05786 4.90606 5.17893 -0.032912 0.024264 0.005942
8.77763 10.88172 6.90926 0.014380 -0.017605 -0.009468
10.24283 9.68821 2.68870 -0.020102 0.018572 0.076799
1.34704 9.91663 11.85482 -0.013066 -0.020760 -0.001917
1.04422 5.26420 0.46840 0.005980 0.011709 0.001068
5.23199 10.36057 2.39102 -0.011529 -0.012369 0.018446
5.38570 11.62577 4.52254 -0.010952 -0.003109 0.012531
2.21273 9.21236 6.16822 -0.000392 0.014264 0.007815
2.07221 7.93610 4.03819 0.008836 0.009768 0.002957
6.49732 11.56448 6.66722 -0.008238 -0.001469 0.003359
7.51924 0.08851 7.66897 0.002217 0.002521 0.004723
3.60851 1.72840 8.45567 0.000617 0.014321 0.006406
2.58041 13.14920 7.45793 -0.013155 0.002838 0.004133
5.36734 6.19319 9.63767 0.009796 -0.009309 0.000298
8.94116 3.30030 11.80232 -0.007332 0.016428 0.005051
10.29113 7.69151 0.77811 0.003692 0.015590 -0.003909
12.03662 9.42981 0.84795 -0.002518 0.004809 -0.017714
10.14273 11.48778 10.98159 -0.004547 -0.005532 -0.012477
8.40047 9.74211 10.87726 -0.003815 -0.005915 -0.004471
1.24912 11.84352 0.09410 0.005141 -0.014268 -0.035352
1.81187 12.53677 2.41329 -0.009003 -0.002910 -0.011907
11.07644 13.07022 3.23939 0.028603 -0.004259 -0.023114
10.51423 12.27688 0.96897 0.006766 -0.006746 -0.023628
1.47892 1.83765 7.56983 -0.007374 -0.009653 0.001380
10.92173 12.22057 7.66936 0.022539 0.015501 0.000053
9.80711 1.11254 11.87330 0.011684 0.003499 0.008225
9.16112 1.89230 0.71138 -0.003404 0.005833 0.022558
13.28810 2.68515 1.64368 -0.001122 0.009031 0.027825
0.48825 1.85557 12.81955 -0.000582 -0.005401 0.003561
8.97275 4.06756 1.16442 0.008628 -0.008197 0.017245
7.05504 5.24651 2.21109 0.007409 -0.009695 -0.003758
8.49650 4.14044 6.11011 -0.015390 0.007066 -0.000760
10.39883 2.90182 5.05265 -0.003094 0.005290 0.016893
7.26672 9.10386 7.18467 -0.009832 -0.003990 0.002473
3.14589 6.15289 7.13136 0.004601 0.008551 -0.001107
1.12271 10.14114 9.24027 0.000914 0.008519 0.000716
13.42958 12.13517 9.88671 -0.003090 0.007080 0.000212
3.59304 0.33075 11.48385 0.000947 0.009389 0.005104
4.76105 11.68183 10.97900 0.001183 0.000453 0.006367
13.23019 3.36700 11.16913 0.002012 0.002817 0.039587
11.50985 3.42545 9.37686 0.017475 -0.005883 0.004752
1.17789 5.01486 6.87968 -0.009118 -0.008168 0.011207
2.91336 4.40464 8.53414 0.011952 -0.002771 -0.006706
11.82986 7.28918 3.68802 -0.018871 0.018205 0.008695
9.73382 8.42431 8.18755 0.011122 -0.014190 -0.005401
7.79863 10.64277 2.43087 -0.007933 0.019218 0.001598
6.36645 12.53769 1.71261 0.010653 0.013416 0.023835
7.85722 1.43366 4.98342 0.014510 0.002746 0.015894
9.30002 13.00164 5.70971 0.010712 -0.011251 0.003358
4.00435 2.70475 3.03418 0.007955 -0.001915 -0.008118
2.83170 3.45075 0.95611 -0.000295 0.006284 -0.002117
5.88266 1.54006 11.97778 -0.020107 0.008260 0.019949
7.07189 0.86393 0.61884 -0.019977 0.013595 0.002080
11.27223 6.63299 10.28759 -0.023157 -0.005452 -0.007242
3.75860 2.87672 12.12758 0.008787 -0.011559 0.010562
-----------------------------------------------------------------------------------
total drift: -0.035275 -0.053977 0.010209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4217209184 eV
energy without entropy= -1428.4691064791 energy(sigma->0) = -1428.43751611
d Force = 0.1852896E-02[ 0.479E-03, 0.323E-02] d Energy = 0.1845830E-02 0.707E-05
d Force = 0.1957187E+01[ 0.195E+01, 0.196E+01] d Ewald = 0.1957187E+01-0.772E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001846 1 .order -0.001853 -0.003227 -0.000479
(g-gl).g = 0.702E-02 g.g = 0.701E-02 gl.gl = 0.927E-02
g(Force) = 0.701E-02 g(Stress)= 0.000E+00 ortho = 0.886E-05
gamma = 0.75682
trial = 0.46013
opt step = 0.54030 (harmonic = 0.54030) maximal distance =0.00203809
next E = -1428.421770 (d E = -0.00189)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.2561322E-04 (-0.1074150E-02)
number of electron 692.0000041 magnetization
augmentation part 29.5246451 magnetization
free energy = -0.142842174647E+04 energy without entropy= -0.142846909033E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.2017037E-04 (-0.2516334E-04)
number of electron 692.0000041 magnetization
augmentation part 29.5244927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9390
0.9390
free energy = -0.142842176664E+04 energy without entropy= -0.142846910211E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) : 0.1527660E-05 (-0.6267762E-06)
number of electron 692.0000041 magnetization
augmentation part 29.5244927 magnetization
free energy = -0.142842176511E+04 energy without entropy= -0.142846910001E+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 -57.1020 2 -55.1858 3 -55.2038 4 -57.1243 5 -55.0468
6 -55.2517 7 -55.2676 8 -55.1545 9 -57.1898 10 -57.2121
11 -55.3024 12 -54.3892 13 -54.2713 14 -55.8236 15 -54.3288
16 -54.4430 17 -55.6360 18 -54.2199 19 -54.3156 20 -55.3609
21 -54.3707 22 -54.2076 23 -57.3810 24 -55.4903 25 -55.4858
26 -57.4266 27 -55.3904 28 -55.4967 29 -55.4606 30 -55.3097
31 -57.3564 32 -57.4067 33 -55.2715 34 -54.0743 35 -54.0287
36 -55.3797 37 -53.8293 38 -54.0970 39 -55.5274 40 -54.0906
41 -54.2559 42 -55.1949 43 -54.2233 44 -54.0808 45 -57.2565
46 -55.2841 47 -55.3640 48 -57.2496 49 -55.2356 50 -55.4369
51 -55.2051 52 -55.1547 53 -56.8942 54 -57.4464 55 -55.3198
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101 -54.3892 102 -55.8120 103 -54.2655 104 -54.4778 105 -55.4035
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121 -77.2264 122 -75.7985 123 -75.7750 124 -75.8977 125 -75.9537
126 -76.8092 127 -76.0534 128 -76.1561 129 -76.1047 130 -76.1128
131 -77.2659 132 -76.0454 133 -75.8937 134 -75.4867 135 -75.7243
136 -77.1608 137 -75.8055 138 -75.9835 139 -75.9773 140 -75.8470
141 -77.0728 142 -76.6667 143 -76.4028 144 -76.0233 145 -75.9401
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151 -37.7263 152 -37.4450 153 -37.4690 154 -37.7172 155 -37.6182
156 -38.3670 157 -38.1727 158 -37.2376 159 -37.3666 160 -36.9101
161 -37.2379 162 -37.2964 163 -37.3798 164 -37.5346 165 -37.3969
166 -38.2531 167 -38.0786 168 -37.2060 169 -37.6844 170 -37.3762
171 -37.4040 172 -37.5830 173 -37.6882 174 -38.0005 175 -37.8347
176 -38.1403 177 -38.2292 178 -37.2342 179 -37.6422 180 -37.3343
181 -37.1672 182 -37.8381 183 -38.0687 184 -38.1430 185 -37.7128
186 -38.2911 187 -38.3271 188 -37.6590 189 -37.6956 190 -37.5597
191 -37.7788 192 -36.8298 193 -36.9941 194 -37.2880 195 -37.5245
196 -39.8171 197 -36.7618
E-fermi : -0.3322 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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4 -22.6041 2.00000
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284 -3.3925 2.00000
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351 1.0620 -0.00000
352 1.2024 -0.00000
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354 1.6720 -0.00000
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356 1.8453 -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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.131 -4.361 -0.446 -0.028 -0.312 -0.104 -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 904.81754 904.81754 904.81754
Ewald -3818.08142 47.33577 -3047.29905 -193.31793 2253.81222 1090.93084
Hartree 5982.34433 9618.85995 6481.10283 -315.70630 1148.15537 190.60842
E(xc) -2773.14232 -2775.06119 -2773.03677 0.98743 5.77935 4.83964
Local -10801.50988-18396.21271-12133.05084 535.79071 -3330.35338 -1203.00223
n-local -1260.55761 -1259.32634 -1258.83608 -8.05503 -0.26183 -5.17316
augment 136.98726 139.25847 140.77492 -0.37263 2.28574 0.27473
Kinetic 11610.81836 11706.80588 11673.18955 -17.92579 -79.18015 -74.13764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3237254 -13.5226328 -12.3379166 1.4004579 0.2373220 4.3405908
in kB -12.0705481 -8.9078823 -8.1274638 0.9225359 0.1563332 2.8593154
external PRESSURE = -9.7019648 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.487E+02 -.131E+02 -.764E+02 0.522E+02 0.143E+02 0.787E+02 -.356E+01 -.114E+01 -.225E+01 0.381E-03 -.120E-03 -.401E-03
-.560E+02 0.700E+02 -.959E+02 0.565E+02 -.707E+02 0.964E+02 -.533E+00 0.655E+00 -.580E+00 0.125E-02 0.154E-03 -.422E-04
-.517E+02 -.248E+02 -.192E+02 0.524E+02 0.259E+02 0.190E+02 -.604E+00 -.105E+01 0.216E+00 0.333E-03 -.163E-03 -.292E-03
-.290E+02 -.270E+01 -.302E+01 0.326E+02 0.352E+01 0.569E+01 -.356E+01 -.834E+00 -.263E+01 0.774E-03 0.224E-03 0.408E-03
-.536E+02 -.759E+02 -.535E+01 0.538E+02 0.793E+02 0.366E+01 -.155E+00 -.342E+01 0.168E+01 0.417E-04 -.742E-03 0.214E-03
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-----------------------------------------------------------------------------------------------
0.861E+01 0.481E+01 0.610E+02 -.458E-12 -.348E-12 -.576E-12 -.863E+01 -.488E+01 -.610E+02 -.936E-02 0.158E-01 0.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59964 5.99165 11.80735 -0.000606 -0.027644 0.020063
0.29614 6.68830 12.40228 0.002153 -0.000973 0.007027
0.38141 7.96351 11.82562 -0.000808 0.001857 -0.001334
12.77034 8.08067 10.79860 0.027882 -0.021384 0.039872
1.30478 8.90733 12.25896 0.000016 -0.005254 0.001105
2.12009 8.48818 13.30239 -0.001468 -0.011200 -0.013780
2.04733 7.20374 0.45815 0.013518 0.001261 -0.011105
1.13911 6.25146 0.01501 -0.016860 -0.008935 -0.011910
2.90233 7.17002 1.66973 0.009523 0.013829 -0.010067
3.01736 9.31623 0.73605 0.024613 0.020249 0.006844
3.66498 9.06402 3.09530 0.001741 -0.009289 -0.003530
4.59652 10.09053 3.23235 0.003362 -0.001883 0.012751
4.67757 10.80445 4.42853 0.007101 -0.009059 -0.021962
3.82133 10.46823 5.47487 0.010071 0.016662 0.006496
2.89206 9.42921 5.34375 -0.006725 -0.008533 -0.004500
2.81342 8.72666 4.15634 0.006023 0.002343 -0.003656
4.46538 12.27086 6.98426 0.000718 -0.010693 -0.005157
5.85392 12.37107 7.01140 -0.010408 0.001676 0.010820
6.43579 0.03095 7.58113 -0.010585 -0.000802 -0.002410
5.62442 1.03876 8.10404 0.011032 0.004628 0.003750
4.23184 0.94602 8.03052 0.002977 0.002602 -0.005007
3.65712 13.29430 7.46472 0.018042 -0.012180 0.002952
7.18204 2.06307 9.79325 0.010537 -0.020888 0.003903
7.29963 3.43202 10.36309 0.006294 0.014550 0.011328
6.33737 4.24477 9.75560 0.002521 -0.000086 -0.002849
5.65029 3.44816 8.71850 0.039876 -0.011703 0.034182
6.13081 5.57467 10.10740 0.000201 0.012730 0.002226
7.00666 6.05807 11.07062 -0.002937 -0.007284 -0.001146
7.98877 5.25293 11.65327 0.004540 0.009265 0.013018
8.16101 3.90895 11.34437 -0.003412 -0.004835 -0.001895
8.84363 6.10731 12.50330 -0.030501 0.009322 -0.021327
7.19904 7.45084 11.55304 0.012981 0.017280 0.012453
9.26251 8.56462 12.49202 -0.011462 -0.008734 -0.001619
10.26926 8.50286 0.05842 -0.016843 -0.006567 -0.012501
11.25998 9.47419 0.08556 0.025025 0.018494 -0.020644
11.22576 10.52797 12.57937 0.021380 0.015769 -0.002556
10.18567 10.63615 11.65722 0.034670 -0.000503 0.001204
9.20513 9.65214 11.60559 -0.003929 -0.012511 0.000527
12.58192 11.97272 0.41537 -0.005546 -0.003942 -0.008746
0.45113 12.10360 0.78763 0.015769 0.014385 0.006935
0.77076 12.50331 2.08970 -0.020778 -0.000219 -0.023344
13.20855 12.80321 2.97684 0.018185 -0.003908 -0.006302
11.87292 12.77843 2.55379 0.010032 0.000789 -0.023366
11.55435 12.34788 1.28308 0.001334 0.022953 0.015817
12.55965 12.31612 5.26255 0.013190 -0.005386 -0.018543
12.61195 13.03139 6.53790 0.013370 0.000716 -0.001453
0.19440 0.48203 6.47211 0.007452 -0.001290 0.003438
0.67757 0.53499 5.05253 0.000045 -0.015861 -0.018676
0.61535 1.17468 7.60155 0.006447 0.001400 -0.002088
13.31528 0.96753 8.74642 0.001326 0.000866 -0.004435
12.15183 0.20318 8.72129 0.003954 0.001633 -0.007348
11.78504 12.88873 7.63754 -0.015007 -0.011913 -0.002642
11.45707 0.30724 10.01111 -0.003996 0.007802 0.022598
0.04683 1.49259 10.15590 -0.018145 0.016304 0.026237
11.92284 1.47384 12.16020 0.018068 -0.009915 -0.007603
10.57227 1.48602 12.55170 0.003455 0.007080 0.031691
10.20871 1.93173 0.41633 0.015103 -0.008060 -0.012202
11.18437 2.39608 1.29935 -0.021080 0.009968 0.027970
12.52972 2.36552 0.92847 0.007171 -0.005857 -0.001154
12.90206 1.89446 13.07815 -0.032338 -0.005415 0.014055
9.78644 3.38680 3.04942 0.019013 -0.008346 0.000706
8.84039 4.02912 2.24235 0.028235 -0.015728 0.002665
7.77338 4.70951 2.83266 -0.007577 -0.002681 0.045360
7.64485 4.74968 4.21936 -0.019415 0.013827 -0.009542
8.58684 4.09146 5.02282 -0.022259 0.008755 0.002395
9.64715 3.40738 4.44495 0.004434 0.002838 -0.037566
5.40985 5.37673 5.37757 -0.011468 -0.028948 -0.021557
5.13452 6.51865 6.32133 -0.004634 -0.005667 -0.008545
6.24407 7.37268 6.31129 -0.009579 0.000214 0.001976
7.18787 6.88337 5.28640 -0.020211 -0.034235 -0.010657
6.39257 8.45280 7.17656 -0.004696 0.003012 0.002443
5.32240 8.65949 8.03390 -0.004003 0.000385 0.004836
4.16797 7.87526 7.99378 0.000212 -0.007247 -0.002654
4.04095 6.77105 7.14888 -0.004455 -0.005328 -0.005569
3.16566 8.50021 8.89991 -0.012791 0.014213 0.023693
5.12427 9.75950 9.00533 -0.000848 0.008039 0.012088
3.06090 10.79130 9.96833 -0.001278 -0.008417 -0.000323
1.69700 10.94415 9.69537 0.012540 -0.003978 0.001695
1.02827 12.11343 10.04589 0.004340 0.002141 0.002733
1.73357 13.19318 10.58541 -0.016358 -0.002235 0.000292
3.06393 12.99831 10.97101 -0.008162 0.004063 0.005148
3.72087 11.80136 10.68927 -0.012367 -0.009928 -0.000817
1.49328 3.64395 10.00981 -0.051353 0.010805 -0.056650
0.09300 3.06664 10.16187 0.001301 -0.033244 -0.034554
12.56768 3.59078 9.17448 0.013992 0.016292 0.006379
12.96676 4.30705 8.09839 -0.000807 -0.013803 0.011328
0.90495 4.53401 7.81973 0.012114 -0.011469 0.020027
1.86143 4.18781 8.71192 -0.041628 0.001779 -0.026240
11.07500 5.86828 7.89472 0.028714 0.026566 -0.088090
10.87096 6.99708 6.98239 -0.002006 -0.007718 0.005110
11.51743 6.71381 5.76979 -0.001211 0.007771 -0.012628
12.30412 5.46898 5.95421 -0.004638 -0.004673 0.006444
11.39378 7.54037 4.65594 0.005603 -0.009582 0.007958
10.63511 8.68583 4.87378 -0.005469 0.009325 0.009088
10.11192 9.01677 6.12617 0.005931 -0.014478 0.017369
10.18737 8.17891 7.22666 0.003078 0.010740 -0.020591
9.33504 10.26475 6.00390 0.002006 -0.008307 0.015008
10.10144 9.66978 3.89749 0.006774 0.008387 -0.063003
8.61771 11.69737 4.12477 -0.010265 0.000977 -0.016003
7.81996 11.58319 2.98199 0.008082 0.003215 0.015413
7.02383 12.65355 2.57378 -0.007443 0.013649 0.005726
7.03035 0.36886 3.32386 -0.008526 0.002783 -0.008379
7.87384 0.49588 4.43265 -0.025687 -0.003339 -0.030407
8.66819 12.90682 4.82935 0.004200 0.003736 0.002653
5.58096 1.73082 1.93809 0.017338 -0.017468 -0.009854
4.39247 2.45746 2.04485 -0.010358 0.012210 -0.011857
3.75148 2.86905 0.87906 0.021461 -0.011245 -0.010340
4.27816 2.55002 13.02651 -0.010706 0.003497 0.008914
5.46287 1.81819 12.94537 0.007870 -0.007203 -0.005662
6.13462 1.41481 0.69556 -0.016338 0.014335 -0.028783
12.05779 6.88533 10.89454 -0.023475 0.002315 -0.012499
3.40637 8.48675 1.82344 0.016974 0.002317 0.001277
6.18589 2.14910 8.78692 -0.011719 0.018596 -0.012501
8.40358 7.44382 12.30194 -0.006136 0.003263 0.002658
13.39279 13.01337 4.37082 0.009209 -0.004796 -0.031450
12.28204 1.05171 10.85157 0.012065 0.009211 0.020976
6.72093 5.62942 4.87117 -0.012196 0.002979 0.000075
3.76634 9.66748 9.43822 -0.017907 -0.008718 0.008098
12.04491 5.03621 7.29900 0.013381 -0.016344 -0.035749
9.31166 10.57940 4.64235 0.012346 -0.013450 -0.007124
3.78261 11.09616 6.69344 0.005613 0.014111 0.021543
12.17618 4.86908 12.05393 -0.003371 0.021690 -0.008375
12.52814 8.98868 10.01688 -0.028116 0.015863 -0.046130
3.10195 6.23974 2.43542 0.008630 -0.011882 0.022437
3.32135 10.49143 0.60034 -0.010847 -0.040395 -0.006077
12.25662 11.47184 12.56686 -0.023157 -0.034864 -0.048341
7.76562 1.04795 10.13340 -0.011920 0.023362 0.002643
4.79229 3.82391 7.93213 -0.022467 -0.002238 -0.024930
9.76486 5.74574 13.21703 0.028797 0.005426 0.020882
6.48491 8.42029 11.34337 0.010384 -0.010173 -0.001243
10.93694 2.77295 2.60922 -0.023380 0.020811 0.023759
11.94864 11.28334 5.02150 0.011012 -0.004231 -0.008502
1.50509 1.27285 4.54927 0.006191 -0.001896 -0.009257
10.34774 13.31377 10.26088 -0.008352 0.001013 -0.006042
2.25411 3.71819 10.97973 0.047215 0.003366 0.057589
1.23440 1.01135 10.79003 -0.001842 -0.003017 0.014907
4.71030 4.42722 5.09008 0.020949 0.027437 0.001126
8.18334 7.44116 4.84641 0.020939 0.008316 -0.016597
2.02594 8.10016 9.10912 0.003311 0.004030 0.002618
5.93730 10.59998 9.34325 -0.012118 0.000396 0.003848
6.20090 1.44092 3.13951 0.010750 -0.011332 0.013810
10.51902 5.65966 8.97078 -0.031357 -0.034684 0.045108
13.05770 4.90620 5.17881 -0.034848 0.025452 0.007898
8.77776 10.88149 6.90927 0.013534 -0.016119 -0.008577
10.24274 9.68837 2.68870 -0.021358 0.018162 0.091239
1.34688 9.91662 11.85468 -0.012153 -0.021958 -0.000562
1.04432 5.26418 0.46854 0.005045 0.012828 -0.000471
5.23196 10.36044 2.39093 -0.011115 -0.011466 0.019993
5.38565 11.62573 4.52257 -0.010681 -0.001979 0.013620
2.21269 9.21250 6.16843 -0.000431 0.013787 0.006597
2.07229 7.93621 4.03821 0.007946 0.008533 0.002829
6.49730 11.56442 6.66722 -0.008569 -0.000847 0.003666
7.51921 0.08853 7.66902 0.003134 0.002656 0.004549
3.60852 1.72850 8.45573 0.000783 0.014372 0.006100
2.58040 13.14920 7.45796 -0.013675 0.003438 0.004330
5.36734 6.19311 9.63760 0.009777 -0.008438 0.000633
8.94123 3.30041 11.80246 -0.008470 0.016105 0.004059
10.29120 7.69157 0.77815 0.003470 0.015542 -0.003633
12.03668 9.42980 0.84794 -0.002667 0.005011 -0.018263
10.14270 11.48774 10.98147 -0.004830 -0.004844 -0.013176
8.40042 9.74212 10.87713 -0.004555 -0.006195 -0.004356
1.24911 11.84343 0.09384 0.006413 -0.014827 -0.036618
1.81177 12.53678 2.41330 -0.007380 -0.003100 -0.012674
11.07661 13.07027 3.23945 0.028727 -0.005011 -0.025741
10.51428 12.27685 0.96884 0.006540 -0.007036 -0.024636
1.47897 1.83765 7.56981 -0.007898 -0.009967 0.001629
10.92170 12.22054 7.66938 0.024401 0.016846 -0.000295
9.80720 1.11251 11.87322 0.010969 0.003858 0.009393
9.16117 1.89233 0.71148 -0.005966 0.006105 0.024239
13.28807 2.68523 1.64393 -0.000505 0.009377 0.028357
0.48819 1.85551 12.81952 0.000860 -0.005259 0.004091
8.97281 4.06752 1.16427 0.008545 -0.008223 0.018428
7.05513 5.24642 2.21099 0.005862 -0.008755 -0.004316
8.49639 4.14049 6.11035 -0.015559 0.007052 -0.001460
10.39873 2.90192 5.05277 -0.000949 0.003857 0.018466
7.26666 9.10384 7.18469 -0.009366 -0.003584 0.002517
3.14584 6.15290 7.13134 0.005275 0.009144 -0.001108
1.12268 10.14111 9.24024 0.001123 0.009533 0.001034
13.42953 12.13517 9.88669 -0.002908 0.007831 0.000416
3.59304 0.33082 11.48388 0.001258 0.009866 0.005502
4.76100 11.68185 10.97903 0.002316 0.000406 0.006801
13.23027 3.36697 11.16937 0.002073 0.002752 0.037050
11.50996 3.42539 9.37693 0.016976 -0.005763 0.004666
1.17778 5.01490 6.87957 -0.008760 -0.008934 0.012271
2.91328 4.40460 8.53403 0.017242 -0.001858 -0.006552
11.82978 7.28932 3.68781 -0.018909 0.017802 0.010227
9.73384 8.42415 8.18775 0.010721 -0.012703 -0.005951
7.79850 10.64284 2.43078 -0.007141 0.019199 0.002221
6.36635 12.53772 1.71252 0.012494 0.013851 0.026539
7.85733 1.43361 4.98350 0.014828 0.004550 0.017294
9.30012 13.00160 5.70981 0.011398 -0.011557 0.003663
4.00444 2.70473 3.03431 0.006904 -0.001318 -0.008099
2.83185 3.45072 0.95611 -0.004484 0.008743 -0.002234
5.88257 1.54007 11.97758 -0.020410 0.008463 0.022666
7.07175 0.86403 0.61880 -0.019197 0.013107 0.002932
11.27210 6.63301 10.28756 -0.022546 -0.005742 -0.006416
3.75864 2.87664 12.12746 0.008346 -0.011223 0.011098
-----------------------------------------------------------------------------------
total drift: -0.028944 -0.058046 0.008462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4217651148 eV
energy without entropy= -1428.4691000112 energy(sigma->0) = -1428.43754341
d Force = 0.4457402E-04[ 0.572E-05, 0.834E-04] d Energy = 0.4419633E-04 0.378E-06
d Force = 0.3403528E+00[ 0.340E+00, 0.340E+00] d Ewald = 0.3403528E+00 0.402E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.9100301E-03 (-0.2796181E-01)
number of electron 692.0000042 magnetization
augmentation part 29.5252718 magnetization
free energy = -0.142842267667E+04 energy without entropy= -0.142846999972E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.5578039E-03 (-0.6844122E-03)
number of electron 692.0000042 magnetization
augmentation part 29.5246100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
0.9167
free energy = -0.142842323448E+04 energy without entropy= -0.142847046692E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.3177927E-04 (-0.2079222E-04)
number of electron 692.0000042 magnetization
augmentation part 29.5248247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
1.0037 1.7488
free energy = -0.142842320270E+04 energy without entropy= -0.142847051290E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.5146016E-05 (-0.7514820E-05)
number of electron 692.0000042 magnetization
augmentation part 29.5248247 magnetization
free energy = -0.142842319755E+04 energy without entropy= -0.142847043151E+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 -57.1022 2 -55.1869 3 -55.2057 4 -57.1231 5 -55.0481
6 -55.2526 7 -55.2689 8 -55.1555 9 -57.1907 10 -57.2137
11 -55.3043 12 -54.3902 13 -54.2725 14 -55.8252 15 -54.3308
16 -54.4440 17 -55.6363 18 -54.2195 19 -54.3156 20 -55.3608
21 -54.3707 22 -54.2075 23 -57.3821 24 -55.4907 25 -55.4866
26 -57.4251 27 -55.3906 28 -55.4972 29 -55.4617 30 -55.3103
31 -57.3560 32 -57.4069 33 -55.2723 34 -54.0743 35 -54.0283
36 -55.3809 37 -53.8293 38 -54.0975 39 -55.5297 40 -54.0927
41 -54.2566 42 -55.1962 43 -54.2244 44 -54.0828 45 -57.2569
46 -55.2858 47 -55.3656 48 -57.2507 49 -55.2364 50 -55.4384
51 -55.2068 52 -55.1558 53 -56.8969 54 -57.4499 55 -55.3215
56 -54.1588 57 -54.2500 58 -55.6576 59 -54.1363 60 -54.2282
61 -55.9380 62 -54.3470 63 -54.5213 64 -55.3606 65 -54.6305
66 -54.4688 67 -57.1743 68 -55.3516 69 -55.3539 70 -57.2411
71 -55.1955 72 -55.2984 73 -55.3443 74 -55.2752 75 -57.2859
76 -57.1371 77 -55.2731 78 -54.1369 79 -54.1906 80 -55.7180
81 -54.0990 82 -54.1502 83 -56.4146 84 -54.9860 85 -54.9830
86 -55.9976 87 -55.1448 88 -54.5824 89 -57.8339 90 -55.5607
91 -55.5647 92 -57.6734 93 -55.3744 94 -55.4004 95 -55.3810
96 -55.3641 97 -57.3032 98 -57.2481 99 -55.3978 100 -54.4990
101 -54.3871 102 -55.8112 103 -54.2640 104 -54.4768 105 -55.4039
106 -53.7362 107 -53.7995 108 -53.5970 109 -53.9316 110 -53.9931
111 -70.2274 112 -70.5671 113 -70.8705 114 -70.8274 115 -70.6434
116 -70.5321 117 -70.5530 118 -70.6573 119 -71.1474 120 -70.7541
121 -77.2275 122 -75.8012 123 -75.7684 124 -75.8955 125 -75.9587
126 -76.8101 127 -76.0573 128 -76.1497 129 -76.1000 130 -76.1137
131 -77.2676 132 -76.0457 133 -75.8931 134 -75.4888 135 -75.7185
136 -77.1615 137 -75.8083 138 -75.9793 139 -75.9764 140 -75.8487
141 -77.0723 142 -76.6580 143 -76.4009 144 -76.0216 145 -75.9444
146 -37.9126 147 -38.0625 148 -37.5778 149 -37.5913 150 -37.7191
151 -37.7275 152 -37.4430 153 -37.4677 154 -37.7150 155 -37.6139
156 -38.3695 157 -38.1739 158 -37.2389 159 -37.3688 160 -36.9099
161 -37.2389 162 -37.2974 163 -37.3788 164 -37.5349 165 -37.3975
166 -38.2547 167 -38.0833 168 -37.2053 169 -37.6844 170 -37.3773
171 -37.4010 172 -37.5847 173 -37.6863 174 -38.0019 175 -37.8321
176 -38.1407 177 -38.2298 178 -37.2336 179 -37.6415 180 -37.3353
181 -37.1664 182 -37.8300 183 -38.0695 184 -38.1419 185 -37.7108
186 -38.2923 187 -38.3259 188 -37.6590 189 -37.6951 190 -37.5554
191 -37.7802 192 -36.8334 193 -36.9934 194 -37.2929 195 -37.5249
196 -39.8169 197 -36.7641
E-fermi : -0.3323 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9492 2.00000
2 -22.6491 2.00000
3 -22.6417 2.00000
4 -22.6099 2.00000
5 -22.5886 2.00000
6 -22.5320 2.00000
7 -22.5105 2.00000
8 -22.4961 2.00000
9 -22.4201 2.00000
10 -22.4034 2.00000
11 -22.3591 2.00000
12 -22.3554 2.00000
13 -22.3143 2.00000
14 -22.2482 2.00000
15 -22.1817 2.00000
16 -22.0611 2.00000
17 -22.0413 2.00000
18 -21.9373 2.00000
19 -21.8813 2.00000
20 -21.8473 2.00000
21 -21.8441 2.00000
22 -21.8169 2.00000
23 -21.7625 2.00000
24 -21.6952 2.00000
25 -21.4579 2.00000
26 -20.2424 2.00000
27 -19.9200 2.00000
28 -19.8480 2.00000
29 -19.8406 2.00000
30 -19.7580 2.00000
31 -19.7208 2.00000
32 -19.6962 2.00000
33 -19.6637 2.00000
34 -19.6199 2.00000
35 -19.3467 2.00000
36 -18.1227 2.00000
37 -18.0637 2.00000
38 -17.9540 2.00000
39 -17.9020 2.00000
40 -17.7111 2.00000
41 -17.2446 2.00000
42 -17.0949 2.00000
43 -17.0772 2.00000
44 -16.9325 2.00000
45 -16.8636 2.00000
46 -16.8103 2.00000
47 -16.7280 2.00000
48 -16.6502 2.00000
49 -16.5492 2.00000
50 -16.3486 2.00000
51 -15.9790 2.00000
52 -15.9136 2.00000
53 -15.8217 2.00000
54 -15.7146 2.00000
55 -15.5788 2.00000
56 -15.3340 2.00000
57 -15.2353 2.00000
58 -15.2145 2.00000
59 -15.0424 2.00000
60 -14.9763 2.00000
61 -14.9584 2.00000
62 -14.7414 2.00000
63 -14.7065 2.00000
64 -14.6794 2.00000
65 -14.3841 2.00000
66 -14.2933 2.00000
67 -14.2574 2.00000
68 -14.1875 2.00000
69 -14.1541 2.00000
70 -14.1335 2.00000
71 -14.0458 2.00000
72 -14.0031 2.00000
73 -13.9539 2.00000
74 -13.9330 2.00000
75 -13.8808 2.00000
76 -13.8235 2.00000
77 -13.6626 2.00000
78 -13.5899 2.00000
79 -13.4401 2.00000
80 -13.3298 2.00000
81 -13.0044 2.00000
82 -12.8764 2.00000
83 -12.8465 2.00000
84 -12.7497 2.00000
85 -12.6171 2.00000
86 -12.5308 2.00000
87 -12.5185 2.00000
88 -12.4574 2.00000
89 -12.4045 2.00000
90 -12.2429 2.00000
91 -12.1320 2.00000
92 -11.9663 2.00000
93 -11.9312 2.00000
94 -11.7056 2.00000
95 -11.6695 2.00000
96 -11.5781 2.00000
97 -11.4203 2.00000
98 -11.4043 2.00000
99 -11.2716 2.00000
100 -11.1725 2.00000
101 -11.1401 2.00000
102 -11.0233 2.00000
103 -10.9999 2.00000
104 -10.9575 2.00000
105 -10.9358 2.00000
106 -10.8608 2.00000
107 -10.7954 2.00000
108 -10.6474 2.00000
109 -10.6078 2.00000
110 -10.5201 2.00000
111 -10.4991 2.00000
112 -10.4875 2.00000
113 -10.3736 2.00000
114 -10.3336 2.00000
115 -10.2926 2.00000
116 -10.2290 2.00000
117 -10.2192 2.00000
118 -10.1562 2.00000
119 -10.1361 2.00000
120 -10.0597 2.00000
121 -10.0054 2.00000
122 -9.9627 2.00000
123 -9.8723 2.00000
124 -9.7513 2.00000
125 -9.6680 2.00000
126 -9.5255 2.00000
127 -9.4223 2.00000
128 -9.3753 2.00000
129 -9.2740 2.00000
130 -9.1681 2.00000
131 -9.1354 2.00000
132 -9.0739 2.00000
133 -9.0552 2.00000
134 -9.0019 2.00000
135 -8.9062 2.00000
136 -8.8130 2.00000
137 -8.7745 2.00000
138 -8.7544 2.00000
139 -8.7373 2.00000
140 -8.6605 2.00000
141 -8.6509 2.00000
142 -8.4222 2.00000
143 -8.3568 2.00000
144 -8.3038 2.00000
145 -8.2382 2.00000
146 -8.1006 2.00000
147 -8.0649 2.00000
148 -8.0388 2.00000
149 -7.9732 2.00000
150 -7.8674 2.00000
151 -7.8232 2.00000
152 -7.8067 2.00000
153 -7.7564 2.00000
154 -7.7476 2.00000
155 -7.6768 2.00000
156 -7.6331 2.00000
157 -7.5887 2.00000
158 -7.5303 2.00000
159 -7.4884 2.00000
160 -7.3828 2.00000
161 -7.3470 2.00000
162 -7.3017 2.00000
163 -7.2563 2.00000
164 -7.1700 2.00000
165 -7.1519 2.00000
166 -7.1120 2.00000
167 -7.1014 2.00000
168 -7.0776 2.00000
169 -7.0765 2.00000
170 -7.0617 2.00000
171 -7.0102 2.00000
172 -6.9867 2.00000
173 -6.9771 2.00000
174 -6.9671 2.00000
175 -6.9213 2.00000
176 -6.8865 2.00000
177 -6.8698 2.00000
178 -6.8481 2.00000
179 -6.8116 2.00000
180 -6.7801 2.00000
181 -6.7678 2.00000
182 -6.7523 2.00000
183 -6.7035 2.00000
184 -6.6953 2.00000
185 -6.6431 2.00000
186 -6.6384 2.00000
187 -6.6147 2.00000
188 -6.5914 2.00000
189 -6.5419 2.00000
190 -6.5284 2.00000
191 -6.4735 2.00000
192 -6.4306 2.00000
193 -6.4117 2.00000
194 -6.3905 2.00000
195 -6.3516 2.00000
196 -6.3316 2.00000
197 -6.3292 2.00000
198 -6.3104 2.00000
199 -6.2917 2.00000
200 -6.2450 2.00000
201 -6.2272 2.00000
202 -6.1823 2.00000
203 -6.1497 2.00000
204 -6.1348 2.00000
205 -6.1029 2.00000
206 -6.0785 2.00000
207 -6.0662 2.00000
208 -6.0523 2.00000
209 -6.0082 2.00000
210 -5.9883 2.00000
211 -5.9618 2.00000
212 -5.9504 2.00000
213 -5.9047 2.00000
214 -5.8970 2.00000
215 -5.8726 2.00000
216 -5.8622 2.00000
217 -5.8441 2.00000
218 -5.8190 2.00000
219 -5.8103 2.00000
220 -5.7778 2.00000
221 -5.7537 2.00000
222 -5.7255 2.00000
223 -5.7105 2.00000
224 -5.6652 2.00000
225 -5.6426 2.00000
226 -5.6370 2.00000
227 -5.5913 2.00000
228 -5.5691 2.00000
229 -5.5268 2.00000
230 -5.5030 2.00000
231 -5.4860 2.00000
232 -5.4684 2.00000
233 -5.4649 2.00000
234 -5.4172 2.00000
235 -5.4058 2.00000
236 -5.3511 2.00000
237 -5.3288 2.00000
238 -5.3073 2.00000
239 -5.2782 2.00000
240 -5.2602 2.00000
241 -5.2363 2.00000
242 -5.2056 2.00000
243 -5.1882 2.00000
244 -5.1587 2.00000
245 -5.1360 2.00000
246 -5.1218 2.00000
247 -5.0718 2.00000
248 -5.0543 2.00000
249 -5.0456 2.00000
250 -5.0282 2.00000
251 -5.0073 2.00000
252 -4.9591 2.00000
253 -4.9277 2.00000
254 -4.9185 2.00000
255 -4.8864 2.00000
256 -4.8648 2.00000
257 -4.8019 2.00000
258 -4.7905 2.00000
259 -4.7735 2.00000
260 -4.7393 2.00000
261 -4.7236 2.00000
262 -4.6811 2.00000
263 -4.6472 2.00000
264 -4.5963 2.00000
265 -4.5775 2.00000
266 -4.5094 2.00000
267 -4.4416 2.00000
268 -4.3540 2.00000
269 -4.2914 2.00000
270 -4.2679 2.00000
271 -4.2434 2.00000
272 -4.1034 2.00000
273 -4.1003 2.00000
274 -4.0645 2.00000
275 -4.0359 2.00000
276 -3.9516 2.00000
277 -3.9480 2.00000
278 -3.8257 2.00000
279 -3.7700 2.00000
280 -3.6496 2.00000
281 -3.5619 2.00000
282 -3.5237 2.00000
283 -3.4111 2.00000
284 -3.3916 2.00000
285 -3.3749 2.00000
286 -3.3515 2.00000
287 -3.2163 2.00000
288 -3.0910 2.00000
289 -3.0194 2.00000
290 -2.9404 2.00000
291 -2.8897 2.00000
292 -2.8616 2.00000
293 -2.8278 2.00000
294 -2.8251 2.00000
295 -2.8046 2.00000
296 -2.7709 2.00000
297 -2.7376 2.00000
298 -2.7046 2.00000
299 -2.6953 2.00000
300 -2.6323 2.00000
301 -2.5929 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.392
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0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.392 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.135 -4.363 -0.449 -0.026 -0.312 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3819.16085 47.35208 -3046.94543 -193.82053 2252.77071 1090.74177
Hartree 5981.88780 9618.99942 6480.84939 -316.36130 1147.38334 190.50120
E(xc) -2773.13743 -2775.05450 -2773.02160 0.98862 5.77880 4.83992
Local -10800.18952-18396.41539-12132.89322 537.04042 -3328.55360 -1202.70692
n-local -1260.58259 -1259.38300 -1258.74866 -8.05967 -0.26689 -5.14678
augment 136.99898 139.27209 140.77343 -0.37321 2.28669 0.27384
Kinetic 11611.08604 11707.09553 11672.43650 -18.02337 -79.13530 -74.32468
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2800200 -13.3162205 -12.7320400 1.3909578 0.2637488 4.1783344
in kB -12.0417577 -8.7719106 -8.3870882 0.9162778 0.1737416 2.7524308
external PRESSURE = -9.7335855 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.904E+01 -.181E+02 0.175E+02 -.119E+02 0.200E+02 -.223E+02 0.291E+01 -.183E+01 0.485E+01 0.115E-02 -.512E-03 0.170E-02
-----------------------------------------------------------------------------------------------
0.846E+01 0.470E+01 0.606E+02 -.268E-12 0.885E-12 -.118E-11 -.851E+01 -.474E+01 -.606E+02 0.990E-02 -.133E-01 -.271E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59932 5.99166 11.80728 0.000675 -0.002377 0.009648
0.29580 6.68837 12.40206 0.001592 -0.001894 0.007860
0.38101 7.96368 11.82529 0.004052 -0.008599 0.007986
12.76996 8.08017 10.79853 0.005836 0.022359 -0.004850
1.30475 8.90714 12.25883 -0.004439 -0.009095 -0.001138
2.12035 8.48745 13.30199 0.008230 -0.001411 -0.004708
2.04777 7.20312 0.45785 0.012470 0.006475 -0.011317
1.13872 6.25120 0.01469 -0.002033 -0.000911 -0.002517
2.90343 7.17003 1.66952 0.001722 -0.010385 0.005675
3.01818 9.31574 0.73600 0.002692 -0.012744 -0.004644
3.66557 9.06380 3.09567 0.006938 -0.002049 -0.005863
4.59705 10.09059 3.23294 -0.011987 -0.022691 -0.005437
4.67739 10.80437 4.42865 0.010546 -0.001563 -0.008763
3.82124 10.46809 5.47495 0.003076 0.018432 0.021386
2.89154 9.42909 5.34411 0.011526 0.012489 0.004405
2.81384 8.72687 4.15670 -0.001772 -0.006462 -0.013088
4.46518 12.27051 6.98483 0.013401 0.010549 -0.005575
5.85376 12.37101 7.01163 -0.006865 -0.003187 0.008089
6.43565 0.03104 7.58095 -0.002424 -0.000882 0.002053
5.62458 1.03894 8.10399 0.000903 0.005059 -0.000164
4.23192 0.94656 8.03039 -0.000849 -0.003168 -0.002551
3.65725 13.29450 7.46491 0.003205 -0.012446 0.004349
7.18202 2.06329 9.79333 0.000907 0.001706 -0.000972
7.29957 3.43247 10.36316 0.005692 0.003945 0.007668
6.33724 4.24509 9.75548 0.011588 -0.007021 0.002469
5.65076 3.44794 8.71864 -0.006445 0.008176 -0.005456
6.13086 5.57491 10.10744 0.005506 0.005496 0.004487
7.00675 6.05797 11.07082 0.001546 0.000526 0.004406
7.98894 5.25300 11.65378 -0.005189 0.006926 0.003279
8.16094 3.90887 11.34453 -0.000065 0.010586 0.005698
8.84341 6.10781 12.50351 0.011032 -0.005815 0.007725
7.19939 7.45092 11.55337 0.007099 0.008170 0.006333
9.26253 8.56472 12.49203 -0.008551 -0.000209 -0.003012
10.26941 8.50295 0.05838 -0.008951 0.009862 -0.020062
11.26069 9.47416 0.08498 0.002594 0.009580 -0.025147
11.22643 10.52768 12.57843 -0.004773 0.001384 0.000594
10.18577 10.63595 11.65651 0.030084 -0.010495 0.006445
9.20470 9.65206 11.60513 0.015044 -0.008213 0.010099
12.58216 11.97303 0.41460 -0.005113 -0.017339 -0.025640
0.45156 12.10354 0.78646 0.004503 0.010329 -0.006881
0.77055 12.50330 2.08838 0.000262 0.000949 -0.008491
13.20881 12.80316 2.97571 0.008791 -0.003107 -0.003701
11.87311 12.77859 2.55250 0.022469 0.008504 0.008494
11.55468 12.34820 1.28226 -0.009929 0.015365 -0.004868
12.56052 12.31586 5.26192 0.005215 -0.003605 -0.009596
12.61233 13.03129 6.53793 0.016319 -0.004626 -0.020779
0.19488 0.48198 6.47216 -0.000505 -0.011347 -0.010339
0.67797 0.53460 5.05209 0.004745 -0.008366 -0.022588
0.61554 1.17467 7.60156 0.004472 0.002173 0.004138
13.31541 0.96768 8.74652 -0.008591 -0.004530 -0.000297
12.15180 0.20330 8.72098 0.002654 0.007532 0.016255
11.78495 12.88856 7.63736 0.003196 0.002857 -0.002725
11.45689 0.30735 10.01156 0.000575 0.006279 0.009625
0.04667 1.49264 10.15656 -0.015410 0.004781 0.013724
11.92276 1.47373 12.16106 0.006564 -0.007273 -0.000346
10.57200 1.48617 12.55264 0.017066 -0.003292 0.002823
10.20887 1.93179 0.41694 -0.000436 -0.006213 -0.000579
11.18437 2.39606 1.29992 -0.013942 0.019715 0.042097
12.53001 2.36571 0.92934 -0.009972 -0.003498 0.011632
12.90169 1.89446 13.07908 -0.007239 -0.008356 0.002019
9.78669 3.38697 3.04975 -0.014962 0.008957 -0.001527
8.84075 4.02894 2.24185 0.018431 -0.012360 0.034742
7.77348 4.70912 2.83277 0.002753 -0.006257 0.021943
7.64478 4.74946 4.21916 -0.014861 0.009312 0.010991
8.58632 4.09147 5.02382 -0.012591 0.005600 -0.031009
9.64691 3.40764 4.44528 -0.006657 0.009323 -0.019542
5.40975 5.37632 5.37704 0.006518 0.010636 -0.004714
5.13430 6.51870 6.32116 -0.002647 -0.009606 -0.011683
6.24379 7.37283 6.31119 -0.004696 -0.012151 -0.008176
7.18762 6.88285 5.28604 0.003893 -0.008981 -0.016417
6.39229 8.45281 7.17666 -0.004556 0.000682 -0.000045
5.32229 8.65946 8.03411 -0.012583 0.000510 0.009759
4.16773 7.87515 7.99393 0.002329 0.001232 0.002566
4.04074 6.77114 7.14882 -0.000192 -0.004909 -0.006028
3.16535 8.50024 8.90042 -0.002923 0.012134 0.016741
5.12411 9.75951 9.00584 -0.010502 -0.000490 0.006441
3.06068 10.79127 9.96860 -0.002968 -0.004234 0.001900
1.69688 10.94427 9.69528 0.009662 -0.001117 0.003726
1.02818 12.11374 10.04588 0.001383 -0.012104 -0.000775
1.73342 13.19307 10.58577 -0.012328 0.002692 0.000117
3.06393 12.99860 10.97135 -0.011379 -0.003824 0.001142
3.72061 11.80145 10.68954 -0.008082 -0.008274 0.000533
1.49245 3.64403 10.00965 0.014241 0.015462 -0.012191
0.09317 3.06672 10.16172 -0.012334 -0.028345 0.021006
12.56829 3.59095 9.17485 -0.003430 0.005933 0.009339
12.96729 4.30634 8.09862 -0.015977 0.010973 -0.014236
0.90528 4.53373 7.81982 -0.013123 0.000852 -0.009288
1.86120 4.18782 8.71170 -0.016318 -0.005341 -0.000783
11.07514 5.86781 7.89337 -0.007827 0.004537 0.011939
10.87078 6.99712 6.98258 -0.000147 0.006030 -0.010788
11.51731 6.71430 5.76984 -0.002332 0.004217 -0.012497
12.30349 5.46932 5.95449 0.001206 -0.003179 -0.008291
11.39396 7.54053 4.65559 -0.003939 -0.001212 0.018685
10.63522 8.68599 4.87373 -0.001125 0.001874 0.007168
10.11211 9.01656 6.12607 0.005452 -0.006072 0.015269
10.18739 8.17941 7.22686 0.008440 -0.015281 -0.013022
9.33559 10.26446 6.00355 -0.001036 -0.009400 0.008297
10.10129 9.67038 3.89760 0.000578 -0.000302 0.021152
8.61751 11.69769 4.12459 0.007487 -0.005677 0.003079
7.82004 11.58348 2.98204 -0.007479 0.009435 0.002378
7.02357 12.65377 2.57386 -0.000267 0.012234 0.011362
7.03004 0.36903 3.32423 0.008504 -0.021446 -0.012137
7.87407 0.49575 4.43282 -0.018269 0.001418 -0.016751
8.66893 12.90683 4.82974 -0.017058 0.011062 -0.014213
5.58080 1.73107 1.93768 0.008480 -0.016076 0.021579
4.39202 2.45784 2.04499 0.020215 -0.004996 -0.015100
3.75183 2.86887 0.87883 0.002298 0.001870 -0.003655
4.27799 2.54997 13.02631 0.005012 -0.006452 0.006173
5.46288 1.81811 12.94494 -0.016178 0.007316 -0.004507
6.13389 1.41537 0.69522 0.007077 -0.000045 -0.025879
12.05690 6.88534 10.89422 -0.002996 -0.000022 0.005849
3.40785 8.48649 1.82327 0.008047 -0.000399 0.005320
6.18594 2.14930 8.78665 0.001899 0.016676 -0.001660
8.40364 7.44417 12.30233 -0.011333 -0.009285 0.000396
13.39349 13.01289 4.36989 0.005477 -0.000371 -0.017073
12.28201 1.05143 10.85257 0.010668 0.009600 0.001558
6.72087 5.62920 4.87073 -0.019718 0.008214 0.003995
3.76600 9.66726 9.43893 -0.007901 -0.008103 0.003231
12.04491 5.03550 7.29829 0.011812 -0.013904 -0.012421
9.31161 10.57975 4.64224 0.011537 -0.017067 0.005192
3.78302 11.09632 6.69394 -0.008447 -0.009658 0.005603
12.17612 4.86949 12.05390 -0.013133 -0.008338 -0.002216
12.52737 8.98835 10.01586 -0.012338 -0.019443 -0.009203
3.10225 6.24006 2.43633 0.005442 0.002551 0.002937
3.32095 10.49060 0.59991 0.004138 0.000896 -0.005873
12.25634 11.47101 12.56598 0.004245 -0.002924 -0.038286
7.76527 1.04853 10.13363 0.001516 -0.000879 0.008960
4.79200 3.82333 7.93176 0.011232 -0.009376 0.006628
9.76549 5.74647 13.21737 -0.006685 0.013701 -0.005218
6.48530 8.42014 11.34328 0.003824 -0.000285 -0.001924
10.93619 2.77382 2.60995 0.019204 -0.006106 -0.000030
11.94923 11.28323 5.02091 0.010197 -0.005074 -0.007572
1.50527 1.27257 4.54846 0.003410 -0.003190 -0.002300
10.34739 13.31395 10.26089 -0.004000 0.003285 -0.004341
2.25419 3.71810 10.98023 0.003672 0.001123 0.002173
1.23400 1.01091 10.79062 -0.001256 0.010424 0.016807
4.71059 4.42728 5.08958 -0.004064 -0.005663 -0.007508
8.18349 7.44074 4.84575 -0.006062 -0.004756 -0.002027
2.02565 8.10043 9.10950 -0.004827 -0.001141 0.002952
5.93661 10.60032 9.34364 -0.002956 0.003926 0.004919
6.20105 1.44023 3.13960 -0.016178 0.021785 -0.006721
10.51889 5.65843 8.97062 0.003211 -0.016222 -0.027738
13.05650 4.90715 5.17843 -0.016344 0.012622 -0.005540
8.77852 10.88032 6.90917 -0.001627 0.003964 0.011048
10.24204 9.68930 2.69016 -0.002348 0.013854 -0.021948
1.34605 9.91626 11.85413 -0.007092 -0.019541 0.002841
1.04484 5.26430 0.46908 -0.001056 0.009264 -0.004771
5.23167 10.35974 2.39088 -0.003526 -0.005276 0.019219
5.38528 11.62555 4.52294 -0.006255 0.003675 0.014520
2.21251 9.21329 6.16938 -0.001754 0.009574 0.001062
2.07274 7.93680 4.03834 0.002019 0.000447 0.001021
6.49707 11.56414 6.66729 -0.010786 0.003993 0.006272
7.51915 0.08863 7.66931 -0.000066 0.001477 0.002150
3.60859 1.72909 8.45606 0.005090 0.008620 0.001275
2.58013 13.14924 7.45812 -0.000271 0.006187 0.005012
5.36749 6.19266 9.63730 0.003654 0.001471 -0.001233
8.94138 3.30110 11.80309 -0.008629 0.009594 0.001648
10.29152 7.69205 0.77826 0.001746 0.010625 -0.000049
12.03685 9.42983 0.84761 0.003598 0.005909 -0.014890
10.14247 11.48753 10.98078 -0.003066 -0.004777 -0.012650
8.40012 9.74204 10.87653 -0.005373 -0.006842 -0.002750
1.24917 11.84280 0.09223 0.004565 -0.012524 -0.030660
1.81128 12.53675 2.41314 -0.006963 -0.004345 -0.018068
11.07776 13.07038 3.23928 0.023120 -0.005845 -0.030694
10.51461 12.27660 0.96792 0.008180 -0.006077 -0.023654
1.47901 1.83747 7.56977 -0.001765 -0.005378 0.002040
10.92196 12.22068 7.66947 0.012745 0.007107 -0.001521
9.80773 1.11246 11.87304 0.009899 0.006921 0.018731
9.16130 1.89256 0.71230 -0.003899 0.006163 0.023597
13.28794 2.68566 1.64535 -0.001081 0.007307 0.022236
0.48794 1.85518 12.81949 -0.008877 -0.003737 0.010731
8.97320 4.06723 1.16395 0.009120 -0.007106 0.014582
7.05558 5.24594 2.21053 0.004548 -0.008416 -0.000061
8.49570 4.14082 6.11131 -0.015362 0.006307 -0.002686
10.39830 2.90236 5.05357 0.000080 0.003335 0.014851
7.26627 9.10371 7.18478 -0.004131 -0.000035 0.002431
3.14574 6.15307 7.13128 0.001037 0.006143 -0.001296
1.12257 10.14116 9.24012 0.001430 0.011587 0.001753
13.42931 12.13531 9.88663 0.002004 0.008993 0.001263
3.59306 0.33123 11.48407 0.000286 0.008292 0.005092
4.76083 11.68191 10.97927 -0.000379 0.000249 0.006195
13.23065 3.36686 11.17094 0.011591 -0.005008 -0.002577
11.51070 3.42504 9.37728 0.014970 -0.004169 0.003727
1.17719 5.01493 6.87935 -0.006494 -0.012867 0.016910
2.91319 4.40441 8.53350 0.013991 -0.003520 -0.001926
11.82916 7.29016 3.68711 -0.013675 0.012028 0.008847
9.73410 8.42331 8.18845 0.009533 -0.005291 -0.010893
7.79788 10.64344 2.43046 -0.003654 0.015903 0.004042
6.36615 12.53805 1.71258 0.011958 0.013236 0.026298
7.85800 1.43349 4.98408 0.012822 0.000057 0.011953
9.30071 13.00124 5.71029 0.012152 -0.010997 0.003136
4.00488 2.70462 3.03473 -0.000231 0.003015 -0.006013
2.83240 3.45073 0.95610 -0.008124 0.010110 -0.004743
5.88191 1.54027 11.97715 -0.013065 0.003959 0.015932
7.07090 0.86464 0.61867 -0.013095 0.009419 0.002986
11.27123 6.63297 10.28732 -0.024274 -0.006435 -0.010659
3.75891 2.87614 12.12712 0.000986 -0.006386 0.007336
-----------------------------------------------------------------------------------
total drift: -0.037294 -0.052523 0.008361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4231975511 eV
energy without entropy= -1428.4704315070 energy(sigma->0) = -1428.43894220
d Force = 0.1399810E-02[ 0.491E-03, 0.231E-02] d Energy = 0.1432436E-02-0.326E-04
d Force = 0.7095064E+00[ 0.707E+00, 0.712E+00] d Ewald = 0.7095073E+00-0.834E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001432 1 .order -0.001400 -0.002308 -0.000491
(g-gl).g = 0.696E-02 g.g = 0.703E-02 gl.gl = 0.701E-02
g(Force) = 0.703E-02 g(Stress)= 0.000E+00 ortho = 0.714E-04
gamma = 0.99332
trial = 0.32500
opt step = 0.41288 (harmonic = 0.41288) maximal distance =0.00198544
next E = -1428.423231 (d E = -0.00147)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4095629E-04 (-0.2047088E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5250308 magnetization
free energy = -0.142842324365E+04 energy without entropy= -0.142847053677E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.3951643E-04 (-0.4996302E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5248459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
0.9648
free energy = -0.142842328317E+04 energy without entropy= -0.142847052302E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) : 0.2350047E-05 (-0.1443290E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5248459 magnetization
free energy = -0.142842328082E+04 energy without entropy= -0.142847055435E+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 -57.1023 2 -55.1866 3 -55.2056 4 -57.1221 5 -55.0479
6 -55.2523 7 -55.2689 8 -55.1555 9 -57.1908 10 -57.2144
11 -55.3050 12 -54.3909 13 -54.2732 14 -55.8257 15 -54.3319
16 -54.4445 17 -55.6364 18 -54.2193 19 -54.3155 20 -55.3608
21 -54.3707 22 -54.2074 23 -57.3825 24 -55.4907 25 -55.4869
26 -57.4246 27 -55.3906 28 -55.4970 29 -55.4617 30 -55.3105
31 -57.3555 32 -57.4069 33 -55.2715 34 -54.0737 35 -54.0272
36 -55.3801 37 -53.8287 38 -54.0974 39 -55.5293 40 -54.0936
41 -54.2571 42 -55.1962 43 -54.2247 44 -54.0829 45 -57.2568
46 -55.2857 47 -55.3656 48 -57.2511 49 -55.2366 50 -55.4382
51 -55.2066 52 -55.1557 53 -56.8969 54 -57.4502 55 -55.3214
56 -54.1589 57 -54.2502 58 -55.6576 59 -54.1372 60 -54.2285
61 -55.9379 62 -54.3464 63 -54.5205 64 -55.3600 65 -54.6303
66 -54.4681 67 -57.1748 68 -55.3512 69 -55.3535 70 -57.2401
71 -55.1950 72 -55.2980 73 -55.3439 74 -55.2750 75 -57.2861
76 -57.1371 77 -55.2732 78 -54.1369 79 -54.1905 80 -55.7182
81 -54.0993 82 -54.1502 83 -56.4141 84 -54.9866 85 -54.9829
86 -55.9981 87 -55.1449 88 -54.5830 89 -57.8319 90 -55.5604
91 -55.5644 92 -57.6731 93 -55.3743 94 -55.3999 95 -55.3807
96 -55.3641 97 -57.3030 98 -57.2491 99 -55.3983 100 -54.4987
101 -54.3870 102 -55.8122 103 -54.2641 104 -54.4769 105 -55.4053
106 -53.7379 107 -53.8001 108 -53.5987 109 -53.9327 110 -53.9941
111 -70.2280 112 -70.5683 113 -70.8716 114 -70.8285 115 -70.6434
116 -70.5318 117 -70.5534 118 -70.6575 119 -71.1483 120 -70.7548
121 -77.2283 122 -75.8017 123 -75.7669 124 -75.8955 125 -75.9583
126 -76.8109 127 -76.0576 128 -76.1481 129 -76.0995 130 -76.1133
131 -77.2686 132 -76.0445 133 -75.8936 134 -75.4895 135 -75.7181
136 -77.1614 137 -75.8093 138 -75.9774 139 -75.9769 140 -75.8487
141 -77.0741 142 -76.6542 143 -76.3988 144 -76.0199 145 -75.9436
146 -37.9127 147 -38.0627 148 -37.5788 149 -37.5921 150 -37.7199
151 -37.7279 152 -37.4425 153 -37.4674 154 -37.7145 155 -37.6128
156 -38.3703 157 -38.1743 158 -37.2390 159 -37.3691 160 -36.9097
161 -37.2392 162 -37.2979 163 -37.3787 164 -37.5349 165 -37.3975
166 -38.2556 167 -38.0848 168 -37.2051 169 -37.6845 170 -37.3778
171 -37.4001 172 -37.5850 173 -37.6855 174 -38.0021 175 -37.8311
176 -38.1406 177 -38.2300 178 -37.2334 179 -37.6412 180 -37.3357
181 -37.1662 182 -37.8274 183 -38.0694 184 -38.1415 185 -37.7104
186 -38.2923 187 -38.3252 188 -37.6588 189 -37.6952 190 -37.5544
191 -37.7807 192 -36.8349 193 -36.9934 194 -37.2945 195 -37.5252
196 -39.8169 197 -36.7653
E-fermi : -0.3326 XC(G=0): -7.3924 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9457 2.00000
2 -22.6493 2.00000
3 -22.6424 2.00000
4 -22.6117 2.00000
5 -22.5880 2.00000
6 -22.5314 2.00000
7 -22.5121 2.00000
8 -22.4975 2.00000
9 -22.4177 2.00000
10 -22.4035 2.00000
11 -22.3586 2.00000
12 -22.3557 2.00000
13 -22.3147 2.00000
14 -22.2488 2.00000
15 -22.1812 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 904.81754 904.81754 904.81754
Ewald -3819.45248 47.35695 -3046.84955 -193.95663 2252.48908 1090.69060
Hartree 5981.81589 9618.95761 6480.70728 -316.55564 1147.11021 190.52533
E(xc) -2773.13629 -2775.05286 -2773.01768 0.98898 5.77864 4.84001
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2740183 -13.2668140 -12.8415610 1.3924756 0.2764907 4.1304652
in kB -12.0378041 -8.7393646 -8.4592340 0.9172777 0.1821351 2.7208975
external PRESSURE = -9.7454676 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.399E+02 -.226E+02 0.232E+01 -.441E+02 0.260E+02 -.487E+01 0.416E+01 -.335E+01 0.254E+01 -.654E-04 0.158E-03 0.237E-03
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0.656E+02 0.175E+02 0.125E+02 -.697E+02 -.197E+02 -.163E+02 0.415E+01 0.217E+01 0.377E+01 0.321E-03 -.917E-04 -.875E-04
0.654E+02 0.125E+02 -.863E+01 -.710E+02 -.127E+02 0.102E+02 0.558E+01 0.240E+00 -.155E+01 0.235E-03 -.329E-03 -.746E-03
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0.115E+02 -.687E+01 0.419E+02 -.107E+02 0.717E+01 -.478E+02 -.769E+00 -.309E+00 0.588E+01 -.454E-04 -.213E-03 -.440E-03
0.484E+02 -.338E+02 0.469E+02 -.522E+02 0.366E+02 -.502E+02 0.384E+01 -.284E+01 0.330E+01 -.335E-03 0.191E-03 -.172E-03
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0.561E+02 0.215E+01 0.313E+02 -.617E+02 -.400E+01 -.356E+02 0.561E+01 0.185E+01 0.430E+01 0.171E-04 -.272E-03 0.386E-03
0.904E+01 -.181E+02 0.175E+02 -.119E+02 0.200E+02 -.223E+02 0.291E+01 -.183E+01 0.485E+01 0.515E-05 0.205E-04 0.548E-04
-----------------------------------------------------------------------------------------------
0.844E+01 0.464E+01 0.605E+02 -.110E-11 0.122E-11 -.160E-11 -.847E+01 -.471E+01 -.605E+02 0.224E-02 0.111E-01 0.784E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59923 5.99166 11.80726 0.000826 0.004509 0.006992
0.29571 6.68839 12.40200 0.000136 -0.003068 0.008144
0.38090 7.96373 11.82520 0.005514 -0.011454 0.010581
12.76985 8.08004 10.79852 -0.000312 0.034728 -0.017589
1.30473 8.90709 12.25880 -0.005632 -0.009970 -0.002229
2.12042 8.48725 13.30188 0.011513 0.000988 -0.002430
2.04789 7.20295 0.45777 0.012792 0.007757 -0.012024
1.13862 6.25113 0.01461 0.001855 0.000451 -0.000129
2.90373 7.17003 1.66947 0.000226 -0.016951 0.010176
3.01840 9.31561 0.73598 -0.003338 -0.021644 -0.008392
3.66572 9.06374 3.09577 0.008726 -0.000645 -0.006386
4.59719 10.09060 3.23309 -0.015864 -0.028691 -0.009992
4.67735 10.80435 4.42868 0.011571 0.000292 -0.005278
3.82122 10.46805 5.47498 0.001270 0.018735 0.025160
2.89140 9.42906 5.34420 0.016568 0.018442 0.006721
2.81396 8.72692 4.15680 -0.003757 -0.009090 -0.015499
4.46513 12.27042 6.98499 0.016966 0.015910 -0.005409
5.85371 12.37100 7.01170 -0.006158 -0.004677 0.007579
6.43562 0.03106 7.58091 -0.000251 -0.000602 0.003255
5.62463 1.03899 8.10398 -0.001977 0.005674 -0.001326
4.23194 0.94670 8.03036 -0.001756 -0.004208 -0.001978
3.65728 13.29456 7.46496 -0.000898 -0.012738 0.004909
7.18202 2.06335 9.79335 -0.001738 0.008114 -0.002205
7.29956 3.43259 10.36318 0.005506 0.001081 0.006609
6.33721 4.24518 9.75544 0.014042 -0.008669 0.003833
5.65088 3.44788 8.71868 -0.019038 0.013367 -0.016408
6.13087 5.57497 10.10745 0.006730 0.003428 0.004739
7.00678 6.05794 11.07087 0.002512 0.002702 0.005795
7.98898 5.25302 11.65392 -0.008007 0.006080 0.000825
8.16093 3.90885 11.34457 0.000815 0.014680 0.007948
8.84335 6.10794 12.50357 0.022006 -0.009141 0.016491
7.19949 7.45094 11.55345 0.005400 0.005812 0.004374
9.26253 8.56475 12.49203 -0.008248 0.001296 -0.003359
10.26945 8.50297 0.05837 -0.006097 0.013713 -0.022136
11.26088 9.47415 0.08482 -0.002595 0.005475 -0.026322
11.22661 10.52760 12.57818 -0.009959 -0.001620 0.000749
10.18580 10.63589 11.65632 0.028143 -0.013537 0.005587
9.20458 9.65204 11.60500 0.019941 -0.006006 0.011471
12.58222 11.97311 0.41439 -0.005255 -0.020984 -0.031390
0.45168 12.10352 0.78614 0.003735 0.010342 -0.010220
0.77049 12.50329 2.08802 0.006581 0.001713 -0.005391
13.20888 12.80315 2.97540 0.006257 -0.002615 -0.003268
11.87316 12.77863 2.55214 0.024886 0.011025 0.016608
11.55477 12.34829 1.28204 -0.014048 0.014123 -0.008995
12.56076 12.31578 5.26175 0.003356 -0.003838 -0.007142
12.61244 13.03126 6.53794 0.017190 -0.006413 -0.025502
0.19501 0.48197 6.47218 -0.002154 -0.014104 -0.013429
0.67807 0.53450 5.05197 0.006586 -0.006688 -0.024081
0.61559 1.17467 7.60156 0.004426 0.002437 0.005732
13.31544 0.96772 8.74655 -0.010836 -0.005949 0.000103
12.15179 0.20333 8.72090 0.002054 0.008956 0.022024
11.78492 12.88852 7.63731 0.007955 0.006655 -0.002598
11.45684 0.30738 10.01168 0.000875 0.005672 0.006089
0.04663 1.49266 10.15674 -0.014271 0.001461 0.010507
11.92273 1.47370 12.16129 0.004063 -0.007089 0.000376
10.57193 1.48621 12.55290 0.019849 -0.006173 -0.003987
10.20892 1.93181 0.41710 -0.005419 -0.006057 0.001777
11.18437 2.39606 1.30008 -0.011994 0.022547 0.046377
12.53009 2.36576 0.92958 -0.013519 -0.003429 0.015354
12.90159 1.89446 13.07934 0.000202 -0.008917 -0.000592
9.78676 3.38702 3.04984 -0.023613 0.013569 -0.002547
8.84084 4.02890 2.24172 0.015861 -0.011472 0.043058
7.77350 4.70901 2.83280 0.004976 -0.007634 0.014912
7.64476 4.74941 4.21910 -0.012830 0.007048 0.016665
8.58618 4.09148 5.02410 -0.010136 0.004660 -0.039535
9.64684 3.40771 4.44537 -0.009132 0.010800 -0.014253
5.40973 5.37621 5.37690 0.011794 0.021758 -0.000294
5.13424 6.51871 6.32111 -0.002298 -0.010484 -0.012743
6.24371 7.37287 6.31116 -0.003802 -0.015354 -0.010825
7.18755 6.88272 5.28594 0.010746 -0.001952 -0.018243
6.39221 8.45281 7.17669 -0.005046 0.000659 0.000288
5.32226 8.65945 8.03417 -0.014678 0.000524 0.011159
4.16767 7.87512 7.99397 0.002666 0.003317 0.004088
4.04068 6.77116 7.14880 0.000558 -0.004406 -0.006470
3.16526 8.50025 8.90055 -0.000324 0.011535 0.015362
5.12407 9.75951 9.00598 -0.013017 -0.002792 0.005119
3.06062 10.79126 9.96867 -0.003756 -0.003339 0.002525
1.69685 10.94431 9.69526 0.009066 -0.000389 0.004223
1.02815 12.11383 10.04587 0.000508 -0.015732 -0.001679
1.73337 13.19305 10.58587 -0.011478 0.004263 0.000430
3.06393 12.99868 10.97145 -0.012357 -0.005937 0.000384
3.72054 11.80148 10.68961 -0.007017 -0.007799 0.001330
1.49223 3.64405 10.00960 0.031661 0.016661 0.000834
0.09322 3.06674 10.16167 -0.015441 -0.026648 0.035341
12.56845 3.59100 9.17495 -0.008070 0.003723 0.009958
12.96744 4.30615 8.09868 -0.019584 0.017727 -0.021564
0.90537 4.53365 7.81984 -0.019523 0.003686 -0.017316
1.86113 4.18783 8.71164 -0.009931 -0.007275 0.005714
11.07518 5.86768 7.89301 -0.018108 -0.002358 0.039076
10.87073 6.99713 6.98263 0.000371 0.009974 -0.015511
11.51727 6.71443 5.76986 -0.002592 0.003212 -0.012100
12.30331 5.46942 5.95456 0.002451 -0.003230 -0.012267
11.39401 7.54058 4.65550 -0.006359 0.001143 0.020903
10.63526 8.68604 4.87372 -0.000240 0.000408 0.006678
10.11217 9.01650 6.12604 0.005122 -0.003161 0.014429
10.18739 8.17955 7.22691 0.010028 -0.022086 -0.010844
9.33574 10.26437 6.00346 -0.001553 -0.010389 0.006100
10.10125 9.67054 3.89763 -0.001477 -0.002124 0.044261
8.61745 11.69778 4.12454 0.012262 -0.007429 0.008156
7.82006 11.58356 2.98205 -0.010468 0.010974 0.000239
7.02351 12.65383 2.57389 0.001141 0.013688 0.014166
7.02996 0.36908 3.32433 0.014078 -0.029787 -0.013029
7.87414 0.49572 4.43287 -0.017255 0.003261 -0.014715
8.66913 12.90683 4.82985 -0.022364 0.011786 -0.019448
5.58075 1.73114 1.93756 0.004571 -0.014809 0.027613
4.39190 2.45795 2.04503 0.030656 -0.011499 -0.015811
3.75192 2.86883 0.87877 -0.002407 0.005248 -0.003383
4.27795 2.54995 13.02625 0.010117 -0.009520 0.005628
5.46289 1.81808 12.94482 -0.024565 0.012573 -0.004531
6.13369 1.41552 0.69513 0.012652 -0.003079 -0.023432
12.05667 6.88534 10.89413 0.001172 -0.000537 0.010457
3.40825 8.48641 1.82323 0.007940 -0.002168 0.006168
6.18595 2.14935 8.78658 0.005226 0.016592 0.000590
8.40366 7.44427 12.30244 -0.012330 -0.012210 0.000278
13.39368 13.01276 4.36964 0.005735 0.000596 -0.013551
12.28201 1.05136 10.85284 0.010307 0.009379 -0.002237
6.72086 5.62914 4.87061 -0.022145 0.009237 0.004577
3.76591 9.66721 9.43912 -0.005792 -0.008665 0.002882
12.04492 5.03530 7.29810 0.010568 -0.013734 -0.007946
9.31159 10.57984 4.64221 0.012044 -0.018622 0.008519
3.78313 11.09636 6.69407 -0.011097 -0.015694 0.002422
12.17610 4.86960 12.05390 -0.015902 -0.015194 -0.000666
12.52717 8.98826 10.01559 -0.009647 -0.028808 -0.001856
3.10233 6.24014 2.43657 0.005198 0.007531 -0.000559
3.32084 10.49038 0.59980 0.007034 0.009196 -0.006844
12.25627 11.47078 12.56574 0.010672 0.003827 -0.035242
7.76518 1.04868 10.13370 0.004390 -0.006317 0.011215
4.79193 3.82317 7.93166 0.018915 -0.011781 0.013775
9.76566 5.74667 13.21746 -0.014684 0.016967 -0.011125
6.48541 8.42009 11.34325 0.002493 0.002291 -0.002320
10.93599 2.77406 2.61015 0.029356 -0.011714 -0.006168
11.94938 11.28321 5.02075 0.011952 -0.004599 -0.008161
1.50532 1.27249 4.54824 0.002332 -0.004738 -0.001575
10.34730 13.31400 10.26090 -0.002237 0.004940 -0.004372
2.25421 3.71808 10.98036 -0.007074 0.000451 -0.010678
1.23389 1.01079 10.79078 -0.001880 0.012599 0.018132
4.71066 4.42729 5.08945 -0.009902 -0.013709 -0.010554
8.18353 7.44062 4.84557 -0.011786 -0.008285 -0.000016
2.02557 8.10051 9.10960 -0.006730 -0.001603 0.003651
5.93643 10.60042 9.34374 -0.001838 0.005570 0.005987
6.20109 1.44004 3.13962 -0.023268 0.031108 -0.010603
10.51885 5.65810 8.97058 0.010597 -0.014139 -0.044804
13.05618 4.90740 5.17833 -0.013268 0.010535 -0.010783
8.77873 10.88000 6.90915 -0.005270 0.007998 0.017763
10.24185 9.68955 2.69055 0.000651 0.015100 -0.047306
1.34582 9.91616 11.85398 -0.005804 -0.018832 0.003705
1.04498 5.26433 0.46923 -0.002696 0.008317 -0.005887
5.23159 10.35956 2.39086 -0.001477 -0.003656 0.019150
5.38518 11.62550 4.52304 -0.005151 0.005122 0.014755
2.21246 9.21350 6.16964 -0.002080 0.008528 -0.000476
2.07286 7.93696 4.03838 0.000426 -0.001697 0.000591
6.49701 11.56407 6.66730 -0.011370 0.005252 0.007014
7.51913 0.08866 7.66938 -0.000935 0.001242 0.001518
3.60860 1.72925 8.45615 0.006221 0.007244 -0.000003
2.58005 13.14925 7.45817 0.003213 0.006967 0.005260
5.36753 6.19254 9.63722 0.001976 0.004143 -0.001771
8.94142 3.30128 11.80327 -0.008695 0.007919 0.001042
10.29161 7.69218 0.77828 0.001328 0.009229 0.000950
12.03690 9.42984 0.84752 0.005580 0.006024 -0.013909
10.14240 11.48748 10.98060 -0.002609 -0.004750 -0.012788
8.40004 9.74202 10.87637 -0.005596 -0.006910 -0.002397
1.24919 11.84263 0.09179 0.004052 -0.011775 -0.028979
1.81115 12.53674 2.41310 -0.007053 -0.004608 -0.019610
11.07807 13.07041 3.23923 0.021815 -0.005910 -0.032181
10.51470 12.27653 0.96767 0.008600 -0.005550 -0.023456
1.47903 1.83743 7.56976 -0.000318 -0.004296 0.002192
10.92203 12.22072 7.66950 0.009744 0.004630 -0.001864
9.80788 1.11245 11.87299 0.009585 0.007780 0.021348
9.16134 1.89262 0.71252 -0.003246 0.006224 0.023417
13.28790 2.68578 1.64574 -0.001289 0.006796 0.020620
0.48788 1.85509 12.81948 -0.011603 -0.003273 0.012596
8.97330 4.06715 1.16386 0.009333 -0.006688 0.013206
7.05570 5.24581 2.21041 0.004031 -0.008157 0.000976
8.49551 4.14091 6.11157 -0.015346 0.006147 -0.002744
10.39818 2.90248 5.05378 0.000562 0.003109 0.014143
7.26617 9.10367 7.18481 -0.002705 0.000999 0.002430
3.14571 6.15312 7.13127 -0.000129 0.005430 -0.001337
1.12254 10.14118 9.24009 0.001423 0.012112 0.001917
13.42925 12.13534 9.88662 0.003350 0.009366 0.001523
3.59307 0.33134 11.48412 -0.000041 0.007903 0.004994
4.76078 11.68193 10.97934 -0.001056 0.000252 0.006125
13.23075 3.36684 11.17136 0.014244 -0.006973 -0.013282
11.51090 3.42495 9.37738 0.014387 -0.003708 0.003458
1.17703 5.01494 6.87929 -0.005909 -0.013930 0.018251
2.91317 4.40436 8.53336 0.012780 -0.004004 -0.000712
11.82899 7.29039 3.68692 -0.012293 0.010556 0.008367
9.73416 8.42308 8.18864 0.009157 -0.003219 -0.012022
7.79771 10.64360 2.43038 -0.002640 0.014997 0.004525
6.36610 12.53814 1.71259 0.011964 0.013176 0.026304
7.85818 1.43346 4.98424 0.012246 -0.001068 0.010502
9.30087 13.00115 5.71042 0.012445 -0.010800 0.003155
4.00501 2.70460 3.03484 -0.001987 0.004170 -0.005641
2.83255 3.45073 0.95610 -0.009019 0.010549 -0.005455
5.88173 1.54033 11.97703 -0.011263 0.002814 0.014205
7.07067 0.86480 0.61863 -0.012043 0.008687 0.003075
11.27100 6.63296 10.28726 -0.024894 -0.006693 -0.011960
3.75898 2.87601 12.12703 -0.000762 -0.005300 0.006818
-----------------------------------------------------------------------------------
total drift: -0.034806 -0.062445 0.003788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4232808198 eV
energy without entropy= -1428.4705543459 energy(sigma->0) = -1428.43903866
d Force = 0.7751168E-04[ 0.222E-04, 0.133E-03] d Energy = 0.8326869E-04-0.576E-05
d Force = 0.1908718E+00[ 0.191E+00, 0.191E+00] d Ewald = 0.1908720E+00-0.157E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.7828675E-03 (-0.1537525E-01)
number of electron 692.0000043 magnetization
augmentation part 29.5254370 magnetization
free energy = -0.142842406604E+04 energy without entropy= -0.142847134176E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2777007E-03 (-0.3577395E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5256701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
0.9325
free energy = -0.142842434374E+04 energy without entropy= -0.142847153356E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1887582E-04 (-0.1072405E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5257833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
0.9592 1.8588
free energy = -0.142842432486E+04 energy without entropy= -0.142847157285E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.1702618E-05 (-0.5097419E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5257833 magnetization
free energy = -0.142842432316E+04 energy without entropy= -0.142847147711E+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 -57.1011 2 -55.1873 3 -55.2063 4 -57.1227 5 -55.0482
6 -55.2530 7 -55.2696 8 -55.1557 9 -57.1918 10 -57.2140
11 -55.3049 12 -54.3902 13 -54.2732 14 -55.8259 15 -54.3320
16 -54.4447 17 -55.6368 18 -54.2202 19 -54.3164 20 -55.3615
21 -54.3716 22 -54.2086 23 -57.3822 24 -55.4900 25 -55.4863
26 -57.4247 27 -55.3900 28 -55.4961 29 -55.4608 30 -55.3098
31 -57.3563 32 -57.4056 33 -55.2710 34 -54.0734 35 -54.0269
36 -55.3795 37 -53.8284 38 -54.0973 39 -55.5306 40 -54.0946
41 -54.2567 42 -55.1966 43 -54.2246 44 -54.0839 45 -57.2579
46 -55.2870 47 -55.3668 48 -57.2515 49 -55.2375 50 -55.4392
51 -55.2076 52 -55.1572 53 -56.8987 54 -57.4500 55 -55.3214
56 -54.1590 57 -54.2503 58 -55.6585 59 -54.1371 60 -54.2283
61 -55.9381 62 -54.3478 63 -54.5220 64 -55.3615 65 -54.6319
66 -54.4700 67 -57.1748 68 -55.3514 69 -55.3538 70 -57.2418
71 -55.1957 72 -55.2983 73 -55.3441 74 -55.2752 75 -57.2859
76 -57.1383 77 -55.2735 78 -54.1370 79 -54.1905 80 -55.7179
81 -54.0996 82 -54.1506 83 -56.4137 84 -54.9857 85 -54.9822
86 -55.9980 87 -55.1447 88 -54.5834 89 -57.8333 90 -55.5599
91 -55.5634 92 -57.6708 93 -55.3733 94 -55.3996 95 -55.3798
96 -55.3633 97 -57.3033 98 -57.2473 99 -55.3993 100 -54.4992
101 -54.3867 102 -55.8110 103 -54.2652 104 -54.4784 105 -55.4024
106 -53.7352 107 -53.7986 108 -53.5950 109 -53.9295 110 -53.9910
111 -70.2254 112 -70.5675 113 -70.8711 114 -70.8278 115 -70.6439
116 -70.5336 117 -70.5562 118 -70.6589 119 -71.1459 120 -70.7573
121 -77.2289 122 -75.8000 123 -75.7695 124 -75.8967 125 -75.9576
126 -76.8103 127 -76.0575 128 -76.1501 129 -76.1020 130 -76.1127
131 -77.2705 132 -76.0456 133 -75.8938 134 -75.4905 135 -75.7170
136 -77.1603 137 -75.8062 138 -75.9794 139 -75.9753 140 -75.8492
141 -77.0707 142 -76.6591 143 -76.3984 144 -76.0197 145 -75.9385
146 -37.9145 147 -38.0641 148 -37.5808 149 -37.5938 150 -37.7184
151 -37.7305 152 -37.4440 153 -37.4673 154 -37.7129 155 -37.6122
156 -38.3706 157 -38.1753 158 -37.2366 159 -37.3678 160 -36.9069
161 -37.2349 162 -37.2948 163 -37.3804 164 -37.5399 165 -37.3996
166 -38.2579 167 -38.0872 168 -37.2061 169 -37.6829 170 -37.3744
171 -37.3998 172 -37.5834 173 -37.6842 174 -37.9976 175 -37.8279
176 -38.1409 177 -38.2309 178 -37.2339 179 -37.6408 180 -37.3329
181 -37.1647 182 -37.8264 183 -38.0716 184 -38.1463 185 -37.7064
186 -38.2912 187 -38.3242 188 -37.6596 189 -37.6981 190 -37.5528
191 -37.7764 192 -36.8307 193 -36.9921 194 -37.2967 195 -37.5280
196 -39.8109 197 -36.7640
E-fermi : -0.3325 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9516 2.00000
2 -22.6486 2.00000
3 -22.6438 2.00000
4 -22.6171 2.00000
5 -22.5909 2.00000
6 -22.5349 2.00000
7 -22.5087 2.00000
8 -22.4959 2.00000
9 -22.4238 2.00000
10 -22.4039 2.00000
11 -22.3601 2.00000
12 -22.3557 2.00000
13 -22.3145 2.00000
14 -22.2497 2.00000
15 -22.1814 2.00000
16 -22.0628 2.00000
17 -22.0438 2.00000
18 -21.9333 2.00000
19 -21.8827 2.00000
20 -21.8481 2.00000
21 -21.8434 2.00000
22 -21.8151 2.00000
23 -21.7626 2.00000
24 -21.6964 2.00000
25 -21.4523 2.00000
26 -20.2410 2.00000
27 -19.9210 2.00000
28 -19.8500 2.00000
29 -19.8418 2.00000
30 -19.7587 2.00000
31 -19.7214 2.00000
32 -19.6952 2.00000
33 -19.6666 2.00000
34 -19.6221 2.00000
35 -19.3425 2.00000
36 -18.1241 2.00000
37 -18.0635 2.00000
38 -17.9530 2.00000
39 -17.9009 2.00000
40 -17.7104 2.00000
41 -17.2454 2.00000
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43 -17.0779 2.00000
44 -16.9345 2.00000
45 -16.8640 2.00000
46 -16.8104 2.00000
47 -16.7284 2.00000
48 -16.6507 2.00000
49 -16.5494 2.00000
50 -16.3491 2.00000
51 -15.9799 2.00000
52 -15.9137 2.00000
53 -15.8222 2.00000
54 -15.7148 2.00000
55 -15.5784 2.00000
56 -15.3340 2.00000
57 -15.2361 2.00000
58 -15.2138 2.00000
59 -15.0399 2.00000
60 -14.9752 2.00000
61 -14.9574 2.00000
62 -14.7425 2.00000
63 -14.7077 2.00000
64 -14.6807 2.00000
65 -14.3848 2.00000
66 -14.2937 2.00000
67 -14.2571 2.00000
68 -14.1870 2.00000
69 -14.1547 2.00000
70 -14.1344 2.00000
71 -14.0458 2.00000
72 -14.0027 2.00000
73 -13.9542 2.00000
74 -13.9329 2.00000
75 -13.8805 2.00000
76 -13.8224 2.00000
77 -13.6635 2.00000
78 -13.5894 2.00000
79 -13.4408 2.00000
80 -13.3308 2.00000
81 -13.0037 2.00000
82 -12.8761 2.00000
83 -12.8440 2.00000
84 -12.7485 2.00000
85 -12.6177 2.00000
86 -12.5285 2.00000
87 -12.5164 2.00000
88 -12.4580 2.00000
89 -12.4043 2.00000
90 -12.2426 2.00000
91 -12.1318 2.00000
92 -11.9657 2.00000
93 -11.9318 2.00000
94 -11.7027 2.00000
95 -11.6718 2.00000
96 -11.5787 2.00000
97 -11.4208 2.00000
98 -11.4049 2.00000
99 -11.2729 2.00000
100 -11.1734 2.00000
101 -11.1405 2.00000
102 -11.0247 2.00000
103 -11.0006 2.00000
104 -10.9582 2.00000
105 -10.9358 2.00000
106 -10.8619 2.00000
107 -10.7967 2.00000
108 -10.6480 2.00000
109 -10.6079 2.00000
110 -10.5207 2.00000
111 -10.5000 2.00000
112 -10.4883 2.00000
113 -10.3735 2.00000
114 -10.3345 2.00000
115 -10.2924 2.00000
116 -10.2294 2.00000
117 -10.2193 2.00000
118 -10.1566 2.00000
119 -10.1367 2.00000
120 -10.0594 2.00000
121 -10.0054 2.00000
122 -9.9625 2.00000
123 -9.8718 2.00000
124 -9.7516 2.00000
125 -9.6675 2.00000
126 -9.5258 2.00000
127 -9.4224 2.00000
128 -9.3755 2.00000
129 -9.2746 2.00000
130 -9.1685 2.00000
131 -9.1352 2.00000
132 -9.0745 2.00000
133 -9.0554 2.00000
134 -9.0019 2.00000
135 -8.9064 2.00000
136 -8.8134 2.00000
137 -8.7748 2.00000
138 -8.7547 2.00000
139 -8.7370 2.00000
140 -8.6606 2.00000
141 -8.6513 2.00000
142 -8.4222 2.00000
143 -8.3571 2.00000
144 -8.3039 2.00000
145 -8.2389 2.00000
146 -8.1003 2.00000
147 -8.0641 2.00000
148 -8.0382 2.00000
149 -7.9738 2.00000
150 -7.8671 2.00000
151 -7.8235 2.00000
152 -7.8072 2.00000
153 -7.7572 2.00000
154 -7.7484 2.00000
155 -7.6770 2.00000
156 -7.6333 2.00000
157 -7.5890 2.00000
158 -7.5311 2.00000
159 -7.4891 2.00000
160 -7.3833 2.00000
161 -7.3468 2.00000
162 -7.3020 2.00000
163 -7.2564 2.00000
164 -7.1697 2.00000
165 -7.1521 2.00000
166 -7.1122 2.00000
167 -7.1018 2.00000
168 -7.0771 2.00000
169 -7.0762 2.00000
170 -7.0623 2.00000
171 -7.0101 2.00000
172 -6.9872 2.00000
173 -6.9774 2.00000
174 -6.9676 2.00000
175 -6.9214 2.00000
176 -6.8869 2.00000
177 -6.8703 2.00000
178 -6.8482 2.00000
179 -6.8119 2.00000
180 -6.7804 2.00000
181 -6.7676 2.00000
182 -6.7525 2.00000
183 -6.7036 2.00000
184 -6.6955 2.00000
185 -6.6431 2.00000
186 -6.6383 2.00000
187 -6.6149 2.00000
188 -6.5916 2.00000
189 -6.5421 2.00000
190 -6.5286 2.00000
191 -6.4737 2.00000
192 -6.4307 2.00000
193 -6.4115 2.00000
194 -6.3904 2.00000
195 -6.3516 2.00000
196 -6.3315 2.00000
197 -6.3295 2.00000
198 -6.3101 2.00000
199 -6.2910 2.00000
200 -6.2447 2.00000
201 -6.2276 2.00000
202 -6.1827 2.00000
203 -6.1496 2.00000
204 -6.1348 2.00000
205 -6.1024 2.00000
206 -6.0782 2.00000
207 -6.0658 2.00000
208 -6.0524 2.00000
209 -6.0084 2.00000
210 -5.9878 2.00000
211 -5.9615 2.00000
212 -5.9496 2.00000
213 -5.9044 2.00000
214 -5.8967 2.00000
215 -5.8727 2.00000
216 -5.8623 2.00000
217 -5.8440 2.00000
218 -5.8190 2.00000
219 -5.8102 2.00000
220 -5.7777 2.00000
221 -5.7540 2.00000
222 -5.7254 2.00000
223 -5.7105 2.00000
224 -5.6652 2.00000
225 -5.6423 2.00000
226 -5.6364 2.00000
227 -5.5916 2.00000
228 -5.5690 2.00000
229 -5.5269 2.00000
230 -5.5032 2.00000
231 -5.4861 2.00000
232 -5.4685 2.00000
233 -5.4649 2.00000
234 -5.4172 2.00000
235 -5.4055 2.00000
236 -5.3506 2.00000
237 -5.3283 2.00000
238 -5.3069 2.00000
239 -5.2779 2.00000
240 -5.2606 2.00000
241 -5.2362 2.00000
242 -5.2055 2.00000
243 -5.1879 2.00000
244 -5.1587 2.00000
245 -5.1362 2.00000
246 -5.1215 2.00000
247 -5.0719 2.00000
248 -5.0541 2.00000
249 -5.0461 2.00000
250 -5.0289 2.00000
251 -5.0082 2.00000
252 -4.9600 2.00000
253 -4.9278 2.00000
254 -4.9186 2.00000
255 -4.8874 2.00000
256 -4.8649 2.00000
257 -4.8027 2.00000
258 -4.7903 2.00000
259 -4.7733 2.00000
260 -4.7396 2.00000
261 -4.7242 2.00000
262 -4.6811 2.00000
263 -4.6469 2.00000
264 -4.5971 2.00000
265 -4.5777 2.00000
266 -4.5104 2.00000
267 -4.4417 2.00000
268 -4.3544 2.00000
269 -4.2913 2.00000
270 -4.2673 2.00000
271 -4.2436 2.00000
272 -4.1037 2.00000
273 -4.1010 2.00000
274 -4.0647 2.00000
275 -4.0363 2.00000
276 -3.9514 2.00000
277 -3.9482 2.00000
278 -3.8264 2.00000
279 -3.7705 2.00000
280 -3.6494 2.00000
281 -3.5613 2.00000
282 -3.5239 2.00000
283 -3.4116 2.00000
284 -3.3915 2.00000
285 -3.3737 2.00000
286 -3.3518 2.00000
287 -3.2154 2.00000
288 -3.0902 2.00000
289 -3.0197 2.00000
290 -2.9404 2.00000
291 -2.8896 2.00000
292 -2.8613 2.00000
293 -2.8276 2.00000
294 -2.8246 2.00000
295 -2.8040 2.00000
296 -2.7704 2.00000
297 -2.7377 2.00000
298 -2.7045 2.00000
299 -2.6957 2.00000
300 -2.6325 2.00000
301 -2.5924 2.00000
302 -2.5831 2.00000
303 -2.5523 2.00000
304 -2.5152 2.00000
305 -2.4669 2.00000
306 -2.4466 2.00000
307 -2.4242 2.00000
308 -2.3434 2.00000
309 -2.3278 2.00000
310 -2.3245 2.00000
311 -2.3018 2.00000
312 -2.2722 2.00000
313 -2.2529 2.00000
314 -2.2398 2.00000
315 -2.1864 2.00000
316 -2.1707 2.00000
317 -2.1388 2.00000
318 -2.0309 2.00000
319 -1.9462 2.00000
320 -1.8942 2.00000
321 -1.8583 2.00000
322 -1.8178 2.00000
323 -1.8035 2.00000
324 -1.7684 2.00000
325 -1.7604 2.00000
326 -1.7454 2.00000
327 -1.7283 2.00000
328 -1.6985 2.00000
329 -1.6420 2.00000
330 -1.6000 2.00000
331 -1.5928 2.00000
332 -1.5182 2.00000
333 -1.4988 2.00000
334 -1.4518 2.00000
335 -1.4429 2.00000
336 -1.4239 2.00000
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338 -1.3599 2.00000
339 -1.3393 2.00000
340 -1.2722 2.00000
341 -1.1489 2.00000
342 -0.8494 2.00158
343 -0.6737 2.03661
344 -0.5923 2.06939
345 -0.4936 1.98266
346 -0.4697 1.90977
347 0.5339 -0.00000
348 0.6337 -0.00000
349 0.8296 -0.00000
350 0.8897 -0.00000
351 1.0644 -0.00000
352 1.2002 -0.00000
353 1.6515 -0.00000
354 1.6719 -0.00000
355 1.8225 -0.00000
356 1.8468 -0.00000
357 1.8967 -0.00000
358 1.9580 -0.00000
359 1.9766 -0.00000
360 2.1594 -0.00000
361 2.2224 -0.00000
362 2.7298 -0.00000
363 2.9670 -0.00000
364 3.0666 -0.00000
365 3.0796 -0.00000
366 3.1269 -0.00000
367 3.2169 -0.00000
368 3.2424 -0.00000
369 3.2774 -0.00000
370 3.3605 -0.00000
371 3.3753 -0.00000
372 3.4144 -0.00000
373 3.4389 -0.00000
374 3.5304 -0.00000
375 3.6001 -0.00000
376 3.6044 -0.00000
377 3.6429 -0.00000
378 3.6747 -0.00000
379 3.7459 -0.00000
380 3.8383 -0.00000
381 3.8771 -0.00000
382 4.0545 -0.00000
383 4.1247 -0.00000
384 4.2302 -0.00000
385 4.4560 -0.00000
386 4.6170 -0.00000
387 4.6570 -0.00000
388 4.6838 -0.00000
389 4.7094 -0.00000
390 4.7258 -0.00000
391 4.7832 -0.00000
392 4.8132 -0.00000
393 4.8533 -0.00000
394 4.8830 -0.00000
395 4.9301 -0.00000
396 4.9969 0.00000
397 5.0187 0.00000
398 5.0427 0.00000
399 5.0650 0.00000
400 5.0913 0.00000
401 5.1088 0.00000
402 5.1527 0.00000
403 5.1632 0.00000
404 5.1947 0.00000
405 5.2811 0.00000
406 5.3087 0.00000
407 5.4392 0.00000
408 5.4850 0.00000
409 5.5375 0.00000
410 5.5984 0.00000
411 5.6721 0.00000
412 5.7387 0.00000
413 5.7745 0.00000
414 5.8725 0.00000
415 5.9460 0.00000
416 6.0192 0.00000
417 6.0580 0.00000
418 6.1579 0.00000
419 6.2159 0.00000
420 6.2445 0.00000
421 6.2837 0.00000
422 6.3443 0.00000
423 6.3943 0.00000
424 6.4300 0.00000
425 6.4411 0.00000
426 6.4997 0.00000
427 6.5864 0.00000
428 6.6347 0.00000
429 6.6632 0.00000
430 6.7414 0.00000
431 6.7720 0.00000
432 6.7882 0.00000
433 6.8042 0.00000
434 6.8546 0.00000
435 6.8633 0.00000
436 6.9209 0.00000
437 6.9563 0.00000
438 6.9879 0.00000
439 7.0079 0.00000
440 7.0609 0.00000
441 7.0760 0.00000
442 7.1023 0.00000
443 7.1564 0.00000
444 7.2035 0.00000
445 7.2121 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.392
0.004 0.006 8.418 -0.008 0.004 -18.604 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.392 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.135 -4.363 -0.450 -0.026 -0.312 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3819.38312 47.33667 -3046.40816 -195.01418 2250.95443 1091.20252
Hartree 5981.70660 9619.25017 6480.92026 -317.22163 1146.52626 190.60542
E(xc) -2773.15035 -2775.06826 -2773.02499 0.98838 5.77610 4.84225
Local -10799.83464-18396.75332-12133.31149 539.06407 -3326.08545 -1203.13568
n-local -1260.63424 -1259.42298 -1258.72765 -8.06026 -0.25843 -5.12007
augment 137.00170 139.28045 140.76559 -0.37354 2.28998 0.26696
Kinetic 11611.41758 11707.47018 11671.86476 -18.05899 -79.04600 -74.56089
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0589318 -13.0895544 -13.1041388 1.3238589 0.1568917 4.1005030
in kB -11.8961183 -8.6225968 -8.6322041 0.8720771 0.1033506 2.7011602
external PRESSURE = -9.7169731 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.833E+01 0.464E+01 0.605E+02 -.995E-13 0.568E-13 0.162E-11 -.838E+01 -.469E+01 -.605E+02 0.141E-02 -.807E-02 -.450E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59906 5.99174 11.80733 -0.010400 -0.000179 0.000404
0.29551 6.68838 12.40201 -0.002753 -0.006095 0.006279
0.38076 7.96364 11.82517 0.002446 -0.006924 0.005285
12.76962 8.08032 10.79819 -0.003091 0.000191 0.000587
1.30462 8.90681 12.25869 -0.000907 -0.014245 0.002773
2.12077 8.48683 13.30160 0.011302 0.004893 -0.001984
2.04837 7.20270 0.45739 0.008177 -0.003534 -0.005363
1.13842 6.25099 0.01441 0.015823 0.012397 0.005985
2.90441 7.16975 1.66951 -0.005746 -0.005446 0.000335
3.01884 9.31495 0.73581 0.001031 -0.002368 -0.007881
3.66622 9.06359 3.09590 -0.006631 -0.013087 -0.005893
4.59725 10.09016 3.23328 -0.005154 -0.010759 -0.001803
4.67743 10.80430 4.42867 -0.001446 -0.006145 0.008701
3.82119 10.46828 5.47544 0.006593 0.012223 0.005472
2.89135 9.42930 5.34453 0.014445 0.010522 -0.005456
2.81416 8.72690 4.15675 0.001605 0.006568 0.002438
4.46529 12.27047 6.98524 0.000958 0.009963 -0.006072
5.85351 12.37089 7.01196 0.007767 -0.000072 0.006739
6.43553 0.03111 7.58085 0.002143 0.001313 0.006711
5.62469 1.03920 8.10393 -0.003006 0.005148 -0.002497
4.23196 0.94696 8.03025 -0.004417 -0.005255 0.000766
3.65734 13.29447 7.46516 -0.005666 -0.003356 0.007587
7.18198 2.06362 9.79336 0.001857 0.006293 0.001637
7.29962 3.43288 10.36333 0.005391 -0.007168 0.002845
6.33737 4.24523 9.75543 0.009626 0.004908 0.003892
5.65085 3.44798 8.71849 0.002419 0.009334 0.004407
6.13101 5.57517 10.10755 0.009037 -0.007401 0.002632
7.00688 6.05793 11.07109 0.000515 0.012136 0.006461
7.98896 5.25316 11.65424 -0.003238 0.001619 0.003259
8.16090 3.90904 11.34480 -0.000260 0.018171 0.008213
8.84358 6.10809 12.50397 -0.004648 -0.003593 -0.004778
7.19979 7.45109 11.55372 -0.000858 -0.006308 -0.000008
9.26241 8.56483 12.49198 -0.008656 -0.000598 -0.003343
10.26944 8.50325 0.05798 0.002841 0.009618 -0.010295
11.26127 9.47423 0.08403 -0.006945 -0.006639 -0.012796
11.22685 10.52741 12.57762 -0.007959 0.000500 -0.004165
10.18633 10.63555 11.65599 0.005017 -0.008191 -0.010401
9.20465 9.65190 11.60491 0.012912 0.001139 -0.001720
12.58228 11.97294 0.41340 -0.005075 -0.011554 -0.018186
0.45200 12.10366 0.78527 -0.006405 0.000319 -0.026444
0.77047 12.50331 2.08712 0.010035 0.000275 -0.004056
13.20914 12.80307 2.97467 0.009326 -0.002200 -0.002375
11.87369 12.77891 2.55164 0.020536 0.002314 -0.004246
11.55474 12.34872 1.28140 0.011641 0.004705 -0.017300
12.56134 12.31556 5.26125 0.002710 -0.001638 -0.007532
12.61295 13.03109 6.53753 0.001164 -0.010977 -0.011040
0.19526 0.48171 6.47198 0.008516 -0.003568 -0.012709
0.67842 0.53416 5.05131 0.000872 -0.007342 -0.012976
0.61578 1.17471 7.60166 -0.010309 -0.011185 -0.002003
13.31534 0.96772 8.74662 -0.001199 0.002199 0.005994
12.15180 0.20355 8.72108 -0.007477 -0.003561 0.010117
11.78500 12.88852 7.63715 0.027644 0.020372 -0.003401
11.45675 0.30755 10.01205 0.002271 0.004167 0.000207
0.04630 1.49271 10.15731 -0.004875 -0.003723 -0.001000
11.92275 1.47351 12.16182 0.005912 -0.003353 0.002580
10.57209 1.48619 12.55340 0.015781 -0.006413 -0.004448
10.20893 1.93175 0.41750 -0.001750 0.002185 0.018518
11.18417 2.39642 1.30120 -0.003268 0.008233 0.008293
12.53004 2.36582 0.93037 -0.016412 -0.001119 0.018210
12.90136 1.89430 13.07989 0.004170 -0.004259 0.009031
9.78652 3.38735 3.04999 0.000502 -0.003136 0.011824
8.84132 4.02860 2.24213 -0.011008 0.007400 0.015448
7.77364 4.70865 2.83311 0.002523 -0.003127 0.001841
7.64450 4.74939 4.21925 -0.018869 0.007680 0.006660
8.58570 4.09156 5.02405 -0.002784 0.001692 -0.012156
9.64654 3.40804 4.44534 -0.002421 0.004163 0.008178
5.40986 5.37632 5.37657 -0.013772 -0.000708 -0.002837
5.13406 6.51856 6.32080 -0.004085 -0.005713 -0.007748
6.24347 7.37271 6.31092 0.004978 -0.004079 -0.005988
7.18758 6.88237 5.28542 -0.004769 0.008906 -0.001593
6.39196 8.45283 7.17675 -0.011229 -0.009833 -0.004353
5.32196 8.65944 8.03448 -0.002779 0.000452 0.004423
4.16757 7.87511 7.99412 -0.006186 -0.000640 0.004891
4.04056 6.77113 7.14866 0.005715 0.003029 -0.002743
3.16507 8.50047 8.90112 -0.002865 -0.004781 0.004042
5.12376 9.75946 9.00637 -0.005252 0.002925 0.005730
3.06043 10.79119 9.96887 0.001496 -0.002908 0.004738
1.69693 10.94437 9.69528 -0.000735 -0.001642 0.002152
1.02810 12.11375 10.04584 -0.001928 -0.008668 0.000743
1.73309 13.19305 10.58610 -0.006433 0.004532 0.001565
3.06372 12.99876 10.97166 -0.007684 -0.003698 0.002163
3.72027 11.80140 10.68980 -0.000437 -0.002090 0.004992
1.49225 3.64437 10.00952 0.025076 0.000481 0.017407
0.09307 3.06635 10.16217 -0.004246 -0.006964 0.030806
12.56868 3.59116 9.17534 -0.001891 0.004940 -0.000369
12.96744 4.30602 8.09846 -0.018121 0.010350 -0.009890
0.90524 4.53355 7.81961 -0.023657 -0.003788 -0.003376
1.86083 4.18772 8.71160 0.012843 0.001081 -0.002108
11.07496 5.86735 7.89285 0.003698 -0.000733 0.001550
10.87063 6.99731 6.98250 0.009828 -0.007962 -0.011421
11.51716 6.71479 5.76969 -0.001866 -0.010487 0.005100
12.30297 5.46957 5.95453 -0.007549 0.006311 -0.005048
11.39402 7.54069 4.65564 -0.007690 0.009946 0.004022
10.63532 8.68615 4.87380 -0.000249 -0.001533 0.012435
10.11237 9.01633 6.12622 0.003716 0.005083 0.003226
10.18757 8.17949 7.22686 0.002713 -0.020041 0.005077
9.33605 10.26402 6.00335 -0.010521 -0.001766 0.026587
10.10113 9.67086 3.89843 0.008255 -0.005824 -0.020889
8.61753 11.69785 4.12457 0.009779 -0.007136 0.005444
7.81994 11.58392 2.98208 -0.006054 0.006261 0.005416
7.02337 12.65418 2.57417 0.006005 -0.005069 0.007084
7.03000 0.36869 3.32434 -0.000879 0.010387 -0.006344
7.87399 0.49569 4.43272 -0.006286 0.010910 0.002616
8.66920 12.90703 4.82977 -0.009879 0.004028 -0.004717
5.58072 1.73105 1.93777 0.009340 -0.015133 -0.001418
4.39213 2.45799 2.04485 0.018801 -0.006044 -0.003493
3.75209 2.86881 0.87857 -0.007583 0.008497 0.004191
4.27801 2.54976 13.02622 -0.008373 0.001789 -0.000989
5.46249 1.81824 12.94448 -0.009957 0.002869 0.004109
6.13346 1.41580 0.69454 -0.000327 0.001479 0.004907
12.05615 6.88533 10.89411 -0.003068 -0.001819 0.004803
3.40928 8.48622 1.82323 -0.002912 -0.008280 -0.004907
6.18607 2.14974 8.78643 0.010188 0.000936 0.001633
8.40349 7.44428 12.30268 -0.004709 -0.004046 0.004552
13.39419 13.01249 4.36885 0.003151 0.000314 -0.001744
12.28217 1.05135 10.85341 -0.002432 0.002265 -0.009136
6.72046 5.62916 4.87042 -0.010341 0.003319 -0.003251
3.76561 9.66693 9.43959 0.000376 0.001554 0.005476
12.04510 5.03465 7.29754 -0.011253 0.005734 0.001778
9.31176 10.57975 4.64228 0.003115 -0.006608 0.016122
3.78320 11.09619 6.69441 -0.007861 -0.006712 0.007240
12.17580 4.86959 12.05387 -0.011803 -0.010797 -0.000081
12.52654 8.98758 10.01494 -0.008677 -0.002475 -0.015474
3.10260 6.24046 2.43711 0.005429 -0.005223 0.003100
3.32072 10.49003 0.59943 0.006116 -0.001049 -0.003765
12.25628 11.47035 12.56463 0.022209 0.017165 -0.021802
7.76504 1.04892 10.13402 0.001200 -0.003003 0.007110
4.79207 3.82263 7.93166 -0.003322 0.003714 -0.005168
9.76580 5.74739 13.21748 0.007283 0.004064 0.006901
6.48569 8.42004 11.34315 -0.001697 0.010178 -0.002679
10.93602 2.77440 2.61048 0.023391 -0.007377 0.010379
11.94993 11.28307 5.02026 0.008791 -0.007393 -0.007696
1.50546 1.27224 4.54772 0.009901 0.002316 -0.005080
10.34706 13.31420 10.26084 0.002713 0.007083 -0.001629
2.25414 3.71804 10.98049 -0.008048 0.004218 -0.019566
1.23362 1.01073 10.79144 -0.002418 0.010828 0.014157
4.71067 4.42710 5.08898 0.002838 0.003708 -0.003904
8.18343 7.44023 4.84516 -0.002337 -0.004931 -0.003985
2.02529 8.10064 9.10988 -0.004805 -0.000642 0.003755
5.93598 10.60071 9.34408 -0.008105 -0.003796 0.002054
6.20080 1.44013 3.13950 -0.009130 0.015838 -0.002568
10.51895 5.65712 8.96974 -0.006606 -0.015017 -0.011398
13.05524 4.90815 5.17792 0.012402 -0.007619 -0.032459
8.77910 10.87942 6.90939 -0.004533 0.007912 0.010326
10.24144 9.69037 2.69065 0.000638 0.008143 -0.006709
1.34523 9.91563 11.85371 -0.003148 -0.012157 0.003051
1.04525 5.26454 0.46946 -0.006038 0.001941 -0.005667
5.23139 10.35907 2.39115 0.004385 -0.001220 0.012831
5.38488 11.62547 4.52350 0.000627 0.009372 0.011398
2.21232 9.21412 6.17020 0.000198 0.006990 -0.006510
2.07313 7.93729 4.03846 -0.006334 -0.009612 -0.001178
6.49669 11.56399 6.66746 -0.009411 0.003588 0.007064
7.51908 0.08874 7.66958 -0.002562 0.000093 0.000171
3.60874 1.72973 8.45635 0.008699 0.000989 -0.004111
2.57994 13.14940 7.45835 0.008460 0.006050 0.005165
5.36766 6.19234 9.63702 0.000879 0.007923 -0.001368
8.94137 3.30183 11.80367 -0.005844 0.003213 0.001803
10.29183 7.69262 0.77836 0.000462 0.014204 -0.003771
12.03710 9.42996 0.84709 0.003482 0.005975 -0.017173
10.14222 11.48727 10.97997 0.000956 -0.012683 -0.005449
8.39977 9.74185 10.87598 0.006125 -0.006891 0.007795
1.24930 11.84205 0.09034 -0.002449 -0.006745 -0.017823
1.81073 12.53665 2.41268 0.002050 -0.004769 -0.019515
11.07913 13.07038 3.23860 0.008077 -0.000957 -0.020894
10.51504 12.27629 0.96673 0.000479 -0.003438 -0.021352
1.47905 1.83725 7.56978 0.006132 0.000970 0.002831
10.92235 12.22088 7.66952 0.002501 -0.001192 -0.002867
9.80836 1.11255 11.87323 0.005367 0.006710 0.020847
9.16137 1.89286 0.71339 -0.001117 0.004339 0.018412
13.28780 2.68616 1.64694 -0.006244 0.002571 0.011045
0.48754 1.85483 12.81966 -0.010199 -0.002644 0.014915
8.97369 4.06686 1.16388 0.008008 -0.006760 0.025678
7.05604 5.24538 2.21014 0.006936 -0.010873 0.004975
8.49484 4.14120 6.11210 -0.012238 0.003821 -0.021877
10.39793 2.90279 5.05449 -0.008689 0.009632 0.003277
7.26589 9.10361 7.18491 -0.000667 0.002323 0.002190
3.14565 6.15331 7.13121 -0.004898 0.001728 -0.001627
1.12250 10.14141 9.24005 0.001524 0.010404 0.001022
13.42917 12.13558 9.88660 0.004783 0.007039 0.000773
3.59308 0.33171 11.48433 -0.005331 -0.000582 0.000318
4.76066 11.68197 10.97959 -0.006079 0.000188 0.004683
13.23121 3.36666 11.17208 0.013186 -0.006823 -0.017152
11.51158 3.42468 9.37764 0.000833 -0.004242 0.004399
1.17658 5.01472 6.87946 -0.000080 -0.008106 0.004523
2.91332 4.40417 8.53302 -0.002207 -0.006620 0.002582
11.82842 7.29107 3.68663 -0.009895 0.007421 0.010199
9.73447 8.42252 8.18887 0.009061 -0.001158 -0.015334
7.79729 10.64421 2.43026 -0.001664 0.010618 0.002749
6.36618 12.53855 1.71307 0.005607 0.012149 0.018411
7.85879 1.43337 4.98476 0.008142 -0.007162 0.002042
9.30144 13.00075 5.71075 0.000235 -0.008359 -0.012099
4.00524 2.70460 3.03500 -0.000143 0.003333 -0.014846
2.83274 3.45091 0.95600 -0.006229 0.008257 -0.006105
5.88115 1.54050 11.97700 -0.006808 0.000131 0.003263
7.06995 0.86531 0.61861 0.004743 -0.000991 -0.002189
11.27006 6.63283 10.28692 -0.006759 -0.002093 0.002107
3.75913 2.87563 12.12694 -0.003421 -0.003542 0.005922
-----------------------------------------------------------------------------------
total drift: -0.042641 -0.051948 0.010743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4243231596 eV
energy without entropy= -1428.4714771106 energy(sigma->0) = -1428.44004114
d Force = 0.1016550E-02[ 0.559E-03, 0.147E-02] d Energy = 0.1042340E-02-0.258E-04
d Force =-0.4904352E+00[-0.492E+00,-0.489E+00] d Ewald =-0.4904347E+00-0.533E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.001042 1 .order -0.001017 -0.001474 -0.000559
(g-gl).g = 0.403E-02 g.g = 0.416E-02 gl.gl = 0.703E-02
g(Force) = 0.416E-02 g(Stress)= 0.000E+00 ortho = 0.252E-03
gamma = 0.57292
trial = 0.34258
opt step = 0.55158 (harmonic = 0.55158) maximal distance =0.00193509
next E = -1428.424468 (d E = -0.00119)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1021148E-03 (-0.5746428E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5258901 magnetization
free energy = -0.142842442698E+04 energy without entropy= -0.142847163867E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1056341E-03 (-0.1355699E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5260931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
0.9318
free energy = -0.142842453261E+04 energy without entropy= -0.142847165620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.6956390E-05 (-0.3914160E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5260931 magnetization
free energy = -0.142842452565E+04 energy without entropy= -0.142847169381E+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 -57.1003 2 -55.1875 3 -55.2062 4 -57.1232 5 -55.0479
6 -55.2532 7 -55.2698 8 -55.1557 9 -57.1924 10 -57.2132
11 -55.3055 12 -54.3900 13 -54.2731 14 -55.8261 15 -54.3321
16 -54.4446 17 -55.6372 18 -54.2207 19 -54.3166 20 -55.3617
21 -54.3720 22 -54.2090 23 -57.3818 24 -55.4898 25 -55.4861
26 -57.4257 27 -55.3897 28 -55.4956 29 -55.4604 30 -55.3097
31 -57.3575 32 -57.4053 33 -55.2703 34 -54.0727 35 -54.0258
36 -55.3788 37 -53.8277 38 -54.0970 39 -55.5291 40 -54.0947
41 -54.2563 42 -55.1962 43 -54.2237 44 -54.0831 45 -57.2579
46 -55.2862 47 -55.3661 48 -57.2518 49 -55.2370 50 -55.4385
51 -55.2067 52 -55.1566 53 -56.8986 54 -57.4497 55 -55.3207
56 -54.1581 57 -54.2496 58 -55.6584 59 -54.1366 60 -54.2274
61 -55.9390 62 -54.3487 63 -54.5227 64 -55.3631 65 -54.6331
66 -54.4711 67 -57.1752 68 -55.3512 69 -55.3531 70 -57.2427
71 -55.1952 72 -55.2979 73 -55.3434 74 -55.2750 75 -57.2862
76 -57.1385 77 -55.2740 78 -54.1372 79 -54.1905 80 -55.7179
81 -54.0997 82 -54.1507 83 -56.4133 84 -54.9850 85 -54.9815
86 -55.9981 87 -55.1447 88 -54.5838 89 -57.8343 90 -55.5605
91 -55.5641 92 -57.6710 93 -55.3737 94 -55.4003 95 -55.3804
96 -55.3639 97 -57.3037 98 -57.2460 99 -55.4008 100 -54.4996
101 -54.3874 102 -55.8122 103 -54.2667 104 -54.4793 105 -55.4030
106 -53.7350 107 -53.7984 108 -53.5956 109 -53.9292 110 -53.9903
111 -70.2236 112 -70.5674 113 -70.8711 114 -70.8284 115 -70.6441
116 -70.5339 117 -70.5599 118 -70.6611 119 -71.1456 120 -70.7607
121 -77.2309 122 -75.7987 123 -75.7714 124 -75.8983 125 -75.9552
126 -76.8119 127 -76.0566 128 -76.1512 129 -76.1043 130 -76.1116
131 -77.2739 132 -76.0453 133 -75.8943 134 -75.4913 135 -75.7167
136 -77.1601 137 -75.8054 138 -75.9805 139 -75.9752 140 -75.8492
141 -77.0722 142 -76.6620 143 -76.3968 144 -76.0192 145 -75.9334
146 -37.9153 147 -38.0651 148 -37.5818 149 -37.5950 150 -37.7179
151 -37.7319 152 -37.4448 153 -37.4671 154 -37.7123 155 -37.6117
156 -38.3709 157 -38.1758 158 -37.2346 159 -37.3664 160 -36.9048
161 -37.2323 162 -37.2934 163 -37.3809 164 -37.5418 165 -37.4006
166 -38.2595 167 -38.0886 168 -37.2057 169 -37.6818 170 -37.3727
171 -37.3989 172 -37.5820 173 -37.6832 174 -37.9952 175 -37.8258
176 -38.1409 177 -38.2318 178 -37.2342 179 -37.6406 180 -37.3313
181 -37.1636 182 -37.8258 183 -38.0727 184 -38.1491 185 -37.7035
186 -38.2906 187 -38.3237 188 -37.6598 189 -37.6999 190 -37.5521
191 -37.7739 192 -36.8282 193 -36.9908 194 -37.2981 195 -37.5295
196 -39.8078 197 -36.7637
E-fermi : -0.3329 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9556 2.00000
2 -22.6484 2.00000
3 -22.6453 2.00000
4 -22.6213 2.00000
5 -22.5929 2.00000
6 -22.5373 2.00000
7 -22.5089 2.00000
8 -22.4950 2.00000
9 -22.4277 2.00000
10 -22.4040 2.00000
11 -22.3614 2.00000
12 -22.3554 2.00000
13 -22.3146 2.00000
14 -22.2504 2.00000
15 -22.1815 2.00000
16 -22.0640 2.00000
17 -22.0462 2.00000
18 -21.9288 2.00000
19 -21.8834 2.00000
20 -21.8481 2.00000
21 -21.8427 2.00000
22 -21.8139 2.00000
23 -21.7623 2.00000
24 -21.6980 2.00000
25 -21.4513 2.00000
26 -20.2411 2.00000
27 -19.9216 2.00000
28 -19.8512 2.00000
29 -19.8426 2.00000
30 -19.7590 2.00000
31 -19.7216 2.00000
32 -19.6944 2.00000
33 -19.6690 2.00000
34 -19.6239 2.00000
35 -19.3404 2.00000
36 -18.1257 2.00000
37 -18.0634 2.00000
38 -17.9517 2.00000
39 -17.9003 2.00000
40 -17.7101 2.00000
41 -17.2457 2.00000
42 -17.0976 2.00000
43 -17.0783 2.00000
44 -16.9360 2.00000
45 -16.8638 2.00000
46 -16.8100 2.00000
47 -16.7286 2.00000
48 -16.6507 2.00000
49 -16.5494 2.00000
50 -16.3495 2.00000
51 -15.9807 2.00000
52 -15.9139 2.00000
53 -15.8226 2.00000
54 -15.7146 2.00000
55 -15.5781 2.00000
56 -15.3336 2.00000
57 -15.2376 2.00000
58 -15.2134 2.00000
59 -15.0382 2.00000
60 -14.9741 2.00000
61 -14.9566 2.00000
62 -14.7431 2.00000
63 -14.7088 2.00000
64 -14.6816 2.00000
65 -14.3850 2.00000
66 -14.2943 2.00000
67 -14.2574 2.00000
68 -14.1864 2.00000
69 -14.1552 2.00000
70 -14.1349 2.00000
71 -14.0457 2.00000
72 -14.0016 2.00000
73 -13.9534 2.00000
74 -13.9329 2.00000
75 -13.8803 2.00000
76 -13.8218 2.00000
77 -13.6639 2.00000
78 -13.5890 2.00000
79 -13.4411 2.00000
80 -13.3316 2.00000
81 -13.0034 2.00000
82 -12.8759 2.00000
83 -12.8432 2.00000
84 -12.7480 2.00000
85 -12.6179 2.00000
86 -12.5276 2.00000
87 -12.5155 2.00000
88 -12.4586 2.00000
89 -12.4041 2.00000
90 -12.2424 2.00000
91 -12.1321 2.00000
92 -11.9658 2.00000
93 -11.9323 2.00000
94 -11.7011 2.00000
95 -11.6738 2.00000
96 -11.5788 2.00000
97 -11.4214 2.00000
98 -11.4050 2.00000
99 -11.2743 2.00000
100 -11.1739 2.00000
101 -11.1405 2.00000
102 -11.0255 2.00000
103 -11.0009 2.00000
104 -10.9588 2.00000
105 -10.9356 2.00000
106 -10.8625 2.00000
107 -10.7975 2.00000
108 -10.6485 2.00000
109 -10.6079 2.00000
110 -10.5210 2.00000
111 -10.5007 2.00000
112 -10.4883 2.00000
113 -10.3733 2.00000
114 -10.3346 2.00000
115 -10.2921 2.00000
116 -10.2299 2.00000
117 -10.2197 2.00000
118 -10.1568 2.00000
119 -10.1372 2.00000
120 -10.0593 2.00000
121 -10.0057 2.00000
122 -9.9623 2.00000
123 -9.8717 2.00000
124 -9.7518 2.00000
125 -9.6670 2.00000
126 -9.5259 2.00000
127 -9.4226 2.00000
128 -9.3758 2.00000
129 -9.2747 2.00000
130 -9.1685 2.00000
131 -9.1352 2.00000
132 -9.0747 2.00000
133 -9.0555 2.00000
134 -9.0018 2.00000
135 -8.9064 2.00000
136 -8.8137 2.00000
137 -8.7750 2.00000
138 -8.7550 2.00000
139 -8.7365 2.00000
140 -8.6609 2.00000
141 -8.6514 2.00000
142 -8.4221 2.00000
143 -8.3575 2.00000
144 -8.3040 2.00000
145 -8.2390 2.00000
146 -8.1002 2.00000
147 -8.0640 2.00000
148 -8.0381 2.00000
149 -7.9742 2.00000
150 -7.8672 2.00000
151 -7.8238 2.00000
152 -7.8075 2.00000
153 -7.7579 2.00000
154 -7.7490 2.00000
155 -7.6771 2.00000
156 -7.6335 2.00000
157 -7.5890 2.00000
158 -7.5316 2.00000
159 -7.4896 2.00000
160 -7.3836 2.00000
161 -7.3470 2.00000
162 -7.3025 2.00000
163 -7.2567 2.00000
164 -7.1698 2.00000
165 -7.1522 2.00000
166 -7.1122 2.00000
167 -7.1018 2.00000
168 -7.0771 2.00000
169 -7.0763 2.00000
170 -7.0627 2.00000
171 -7.0100 2.00000
172 -6.9876 2.00000
173 -6.9774 2.00000
174 -6.9676 2.00000
175 -6.9213 2.00000
176 -6.8870 2.00000
177 -6.8704 2.00000
178 -6.8481 2.00000
179 -6.8121 2.00000
180 -6.7805 2.00000
181 -6.7675 2.00000
182 -6.7526 2.00000
183 -6.7035 2.00000
184 -6.6958 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 904.81754 904.81754 904.81754
Ewald -3819.33962 47.32439 -3046.13850 -195.65910 2250.01855 1091.51495
Hartree 5981.73550 9619.38294 6480.95001 -317.66367 1146.08350 190.73209
E(xc) -2773.15716 -2775.07586 -2773.02746 0.98799 5.77463 4.84371
Local -10799.89353-18396.91582-12133.51927 540.11693 -3324.81839 -1203.49613
n-local -1260.66250 -1259.44368 -1258.73729 -8.06568 -0.25449 -5.10982
augment 137.00404 139.28560 140.76368 -0.37313 2.29173 0.26287
Kinetic 11611.60499 11707.66202 11671.66373 -18.04967 -78.99887 -74.67475
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8907348 -12.9628556 -13.2275431 1.2936777 0.0966614 4.0729143
in kB -11.7853204 -8.5391354 -8.7134953 0.8521956 0.0636746 2.6829865
external PRESSURE = -9.6793171 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.555E+02 0.319E+02 0.182E+02 -.603E+02 -.353E+02 -.183E+02 0.486E+01 0.338E+01 0.102E+00 0.203E-03 -.537E-04 0.207E-03
0.413E+02 0.310E+02 0.387E+02 -.445E+02 -.354E+02 -.411E+02 0.322E+01 0.445E+01 0.242E+01 -.231E-03 -.326E-04 0.253E-03
0.476E+02 0.296E+02 0.114E+02 -.534E+02 -.297E+02 -.123E+02 0.589E+01 0.436E-01 0.825E+00 -.496E-04 -.248E-03 -.116E-03
-.455E+02 -.330E+02 -.473E+02 0.483E+02 0.372E+02 0.501E+02 -.282E+01 -.427E+01 -.277E+01 -.958E-04 -.776E-03 -.816E-03
-.679E+02 -.706E+01 -.523E+02 0.737E+02 0.639E+01 0.538E+02 -.576E+01 0.669E+00 -.153E+01 -.171E-03 -.226E-03 -.555E-03
0.623E+01 -.260E+02 -.575E+02 -.793E+01 0.276E+02 0.626E+02 0.171E+01 -.166E+01 -.516E+01 -.594E-03 0.122E-04 -.399E-03
0.733E+02 0.117E+02 0.181E+00 -.790E+02 -.125E+02 0.946E+00 0.574E+01 0.802E+00 -.112E+01 -.441E-03 -.105E-03 -.347E-03
-.338E+02 -.272E+02 0.651E+02 0.353E+02 0.297E+02 -.703E+02 -.152E+01 -.250E+01 0.515E+01 0.203E-03 0.103E-03 -.187E-03
-.411E+02 -.187E+02 0.138E+02 0.468E+02 0.198E+02 -.148E+02 -.576E+01 -.111E+01 0.985E+00 0.301E-04 0.187E-03 -.972E-04
-.407E+02 0.216E+02 0.630E+02 0.430E+02 -.229E+02 -.683E+02 -.233E+01 0.135E+01 0.524E+01 0.931E-04 -.415E-03 -.201E-04
0.244E+02 -.177E+02 -.565E+02 -.268E+02 0.191E+02 0.617E+02 0.241E+01 -.136E+01 -.521E+01 -.267E-03 0.679E-05 0.799E-04
0.230E+02 0.496E+02 0.547E+02 -.231E+02 -.547E+02 -.577E+02 0.603E-01 0.504E+01 0.299E+01 -.230E-03 -.323E-03 0.167E-03
0.381E+02 0.214E+02 0.612E+02 -.416E+02 -.221E+02 -.658E+02 0.353E+01 0.633E+00 0.463E+01 0.317E-03 -.126E-02 -.296E-03
-.272E+00 -.461E+02 -.370E+02 0.164E+00 0.512E+02 0.399E+02 0.113E+00 -.507E+01 -.294E+01 0.346E-03 0.181E-03 0.283E-03
-.276E+02 -.338E+02 -.466E+02 0.309E+02 0.342E+02 0.513E+02 -.334E+01 -.489E+00 -.476E+01 -.165E-03 0.704E-04 -.348E-04
0.379E+02 -.158E+02 -.444E+02 -.399E+02 0.171E+02 0.497E+02 0.208E+01 -.135E+01 -.534E+01 -.853E-03 0.408E-03 0.574E-03
0.439E+02 -.294E+02 -.181E+02 -.487E+02 0.325E+02 0.185E+02 0.483E+01 -.309E+01 -.433E+00 -.688E-03 0.617E-03 0.339E-03
-.143E+02 0.261E+02 0.245E+02 0.165E+02 -.276E+02 -.295E+02 -.222E+01 0.152E+01 0.507E+01 0.942E-03 -.426E-03 -.772E-03
-.398E+02 0.358E+02 0.207E+02 0.448E+02 -.387E+02 -.212E+02 -.495E+01 0.293E+01 0.462E+00 0.135E-02 -.930E-03 0.899E-04
0.561E+02 0.215E+01 0.312E+02 -.617E+02 -.399E+01 -.355E+02 0.559E+01 0.184E+01 0.429E+01 -.277E-03 -.162E-03 -.570E-03
0.906E+01 -.181E+02 0.175E+02 -.120E+02 0.200E+02 -.223E+02 0.290E+01 -.183E+01 0.485E+01 -.518E-03 0.696E-03 -.931E-03
-----------------------------------------------------------------------------------------------
0.827E+01 0.459E+01 0.605E+02 -.403E-12 -.185E-12 -.643E-12 -.832E+01 -.468E+01 -.605E+02 0.977E-02 0.370E-01 0.373E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59895 5.99178 11.80737 -0.017272 -0.003355 -0.003070
0.29539 6.68838 12.40201 -0.004726 -0.008236 0.005435
0.38067 7.96359 11.82516 0.000823 -0.003958 0.002308
12.76947 8.08049 10.79799 -0.004782 -0.020674 0.011330
1.30455 8.90664 12.25862 0.001688 -0.016683 0.005467
2.12098 8.48658 13.30143 0.012310 0.006343 -0.001864
2.04866 7.20255 0.45715 0.006152 -0.009829 -0.002441
1.13829 6.25090 0.01429 0.024093 0.019025 0.009450
2.90482 7.16958 1.66954 -0.008441 0.002084 -0.005148
3.01911 9.31455 0.73571 0.003732 0.009552 -0.008489
3.66652 9.06351 3.09597 -0.015212 -0.020641 -0.005331
4.59729 10.08990 3.23339 0.001310 -0.001196 0.003258
4.67749 10.80428 4.42866 -0.008891 -0.009898 0.017475
3.82117 10.46842 5.47573 0.009549 0.007858 -0.006298
2.89133 9.42944 5.34473 0.013644 0.006799 -0.011941
2.81428 8.72688 4.15673 0.005034 0.015475 0.012760
4.46539 12.27050 6.98540 -0.008303 0.006228 -0.005786
5.85339 12.37082 7.01212 0.015208 0.002274 0.006690
6.43547 0.03113 7.58082 0.003899 0.002880 0.008912
5.62473 1.03932 8.10390 -0.003791 0.005214 -0.003469
4.23197 0.94711 8.03018 -0.005953 -0.004902 0.002402
3.65738 13.29441 7.46528 -0.008531 0.002322 0.009331
7.18196 2.06379 9.79337 0.004500 0.005443 0.004097
7.29965 3.43306 10.36342 0.004890 -0.011901 0.000281
6.33746 4.24527 9.75542 0.006833 0.012280 0.004215
5.65083 3.44803 8.71837 0.015852 0.005939 0.016900
6.13110 5.57529 10.10762 0.010285 -0.013861 0.001070
7.00694 6.05792 11.07122 -0.000730 0.017707 0.007067
7.98894 5.25325 11.65443 -0.000984 -0.000942 0.005060
8.16088 3.90916 11.34494 -0.000903 0.020144 0.009408
8.84372 6.10818 12.50422 -0.020851 0.000014 -0.017137
7.19997 7.45117 11.55388 -0.004675 -0.013891 -0.003191
9.26233 8.56488 12.49195 -0.009202 -0.002231 -0.003303
10.26943 8.50342 0.05774 0.008724 0.006981 -0.003152
11.26151 9.47427 0.08355 -0.009522 -0.015714 -0.003510
11.22700 10.52728 12.57728 -0.004207 0.002485 -0.008496
10.18665 10.63534 11.65578 -0.007923 -0.005312 -0.022677
9.20469 9.65181 11.60485 0.008768 0.005931 -0.010564
12.58231 11.97284 0.41280 -0.005638 -0.005721 -0.012969
0.45220 12.10374 0.78473 -0.008993 -0.004164 -0.036231
0.77046 12.50333 2.08658 0.013568 0.000374 -0.005128
13.20930 12.80303 2.97422 0.010831 -0.000804 -0.001128
11.87401 12.77908 2.55133 0.017192 -0.001834 -0.017366
11.55472 12.34898 1.28101 0.024610 0.000275 -0.021675
12.56170 12.31542 5.26095 0.002178 -0.000912 -0.007311
12.61326 13.03099 6.53729 -0.008127 -0.014961 -0.002920
0.19542 0.48154 6.47187 0.015384 0.001908 -0.012598
0.67863 0.53395 5.05090 -0.001643 -0.007980 -0.006189
0.61589 1.17473 7.60172 -0.017854 -0.018639 -0.006218
13.31528 0.96771 8.74666 0.004653 0.007227 0.009628
12.15180 0.20368 8.72119 -0.013320 -0.010751 0.003076
11.78504 12.88853 7.63705 0.037982 0.027651 -0.003233
11.45669 0.30764 10.01228 0.002105 0.002990 -0.003928
0.04610 1.49275 10.15766 0.000602 -0.006856 -0.007383
11.92276 1.47340 12.16214 0.007891 -0.001896 0.003334
10.57219 1.48618 12.55371 0.012140 -0.006929 -0.003330
10.20894 1.93171 0.41774 -0.001336 0.006464 0.028066
11.18405 2.39664 1.30188 0.002324 -0.000263 -0.012567
12.53001 2.36586 0.93085 -0.015366 -0.000212 0.019812
12.90123 1.89421 13.08023 0.007229 -0.001752 0.015694
9.78638 3.38755 3.05009 0.015066 -0.012223 0.019843
8.84161 4.02842 2.24238 -0.024559 0.017183 -0.000153
7.77373 4.70843 2.83330 0.000285 -0.000650 -0.005538
7.64434 4.74939 4.21934 -0.022207 0.007107 0.000932
8.58541 4.09162 5.02402 0.000517 -0.000279 0.004858
9.64636 3.40824 4.44532 0.001354 0.000331 0.021453
5.40995 5.37639 5.37637 -0.029287 -0.014003 -0.004535
5.13396 6.51847 6.32060 -0.005050 -0.002759 -0.005283
6.24333 7.37261 6.31077 0.009614 0.002484 -0.003617
7.18759 6.88216 5.28511 -0.014374 0.016714 0.008779
6.39180 8.45284 7.17679 -0.014547 -0.015345 -0.006989
5.32177 8.65943 8.03466 0.003810 0.000146 0.000732
4.16751 7.87510 7.99421 -0.011422 -0.002793 0.005795
4.04048 6.77112 7.14857 0.007867 0.006979 -0.000738
3.16495 8.50060 8.90146 -0.004738 -0.014454 -0.002265
5.12357 9.75944 9.00661 -0.000001 0.006305 0.006277
3.06031 10.79115 9.96899 0.004125 -0.002874 0.006314
1.69698 10.94442 9.69529 -0.006205 -0.002307 0.001031
1.02808 12.11371 10.04582 -0.003945 -0.004320 0.001781
1.73292 13.19306 10.58624 -0.003502 0.004953 0.003194
3.06359 12.99881 10.97179 -0.005368 -0.002214 0.003704
3.72010 11.80136 10.68991 0.003206 0.000942 0.007659
1.49226 3.64457 10.00947 0.020579 -0.009259 0.027350
0.09298 3.06611 10.16247 0.002852 0.004965 0.028107
12.56883 3.59126 9.17558 0.001493 0.005759 -0.006138
12.96744 4.30593 8.09833 -0.016625 0.006184 -0.003561
0.90517 4.53348 7.81947 -0.026572 -0.008675 0.005172
1.86064 4.18765 8.71158 0.026091 0.005853 -0.006790
11.07483 5.86715 7.89274 0.016448 -0.000147 -0.021449
10.87057 6.99742 6.98241 0.015386 -0.018125 -0.009706
11.51708 6.71500 5.76959 -0.001822 -0.018457 0.015284
12.30276 5.46966 5.95450 -0.013936 0.011786 -0.000536
11.39403 7.54076 4.65572 -0.008617 0.015326 -0.005655
10.63536 8.68621 4.87385 -0.000255 -0.002612 0.016949
10.11249 9.01622 6.12633 0.003280 0.010018 -0.003800
10.18768 8.17945 7.22682 -0.000993 -0.019006 0.013857
9.33624 10.26381 6.00328 -0.015650 0.003172 0.038197
10.10106 9.67106 3.89892 0.013425 -0.007217 -0.059906
8.61758 11.69790 4.12458 0.007810 -0.006863 0.003041
7.81987 11.58414 2.98210 -0.002676 0.003750 0.010272
7.02329 12.65440 2.57435 0.008772 -0.013346 0.004840
7.03003 0.36845 3.32434 -0.009000 0.031488 -0.001879
7.87391 0.49568 4.43264 -0.001194 0.015931 0.010528
8.66925 12.90715 4.82971 -0.002195 -0.002461 0.003296
5.58071 1.73099 1.93789 0.010041 -0.014046 -0.022724
4.39227 2.45802 2.04474 0.014824 -0.005256 0.004336
3.75220 2.86879 0.87845 -0.009361 0.010197 0.006354
4.27805 2.54965 13.02621 -0.018297 0.008144 -0.004394
5.46225 1.81833 12.94427 -0.003777 -0.000063 0.009555
6.13331 1.41598 0.69418 -0.009088 0.005478 0.025231
12.05584 6.88533 10.89409 -0.006426 -0.002214 0.001746
3.40991 8.48610 1.82324 -0.007469 -0.013219 -0.011704
6.18614 2.14998 8.78633 0.012932 -0.007027 0.001555
8.40339 7.44428 12.30282 -0.000475 0.000994 0.007579
13.39450 13.01232 4.36837 0.002787 0.000109 0.004844
12.28226 1.05134 10.85375 -0.009673 -0.001614 -0.011725
6.72021 5.62917 4.87030 -0.004071 -0.000654 -0.008575
3.76543 9.66677 9.43988 0.003050 0.006792 0.007905
12.04520 5.03424 7.29720 -0.024909 0.016836 0.006427
9.31186 10.57969 4.64232 -0.001254 -0.000700 0.021108
3.78324 11.09609 6.69462 -0.005136 -0.001992 0.010664
12.17561 4.86959 12.05385 -0.009848 -0.007765 0.000218
12.52616 8.98717 10.01455 -0.008132 0.010624 -0.023563
3.10276 6.24065 2.43744 0.005839 -0.010637 0.005430
3.32064 10.48982 0.59920 0.006066 -0.005879 -0.003318
12.25629 11.47008 12.56395 0.026859 0.021978 -0.014352
7.76496 1.04907 10.13422 -0.000597 -0.002076 0.006140
4.79216 3.82229 7.93166 -0.015912 0.011393 -0.016063
9.76589 5.74783 13.21750 0.019599 -0.001523 0.016757
6.48586 8.42001 11.34309 -0.003949 0.015666 -0.003297
10.93604 2.77460 2.61069 0.018904 -0.002986 0.018882
11.95027 11.28298 5.01997 0.008859 -0.008995 -0.007982
1.50555 1.27209 4.54740 0.013534 0.004827 -0.007236
10.34691 13.31432 10.26080 0.005219 0.009506 -0.000513
2.25409 3.71801 10.98056 -0.008299 0.006427 -0.023712
1.23345 1.01069 10.79184 -0.003106 0.009437 0.013200
4.71068 4.42699 5.08869 0.010320 0.013384 -0.001337
8.18337 7.43999 4.84492 0.003160 -0.003668 -0.007561
2.02512 8.10073 9.11006 -0.002708 0.000750 0.004349
5.93571 10.60089 9.34428 -0.012404 -0.008135 0.000535
6.20063 1.44019 3.13942 0.000110 0.007830 0.005554
10.51900 5.65652 8.96923 -0.017414 -0.018201 0.007074
13.05466 4.90861 5.17767 0.025629 -0.017302 -0.047278
8.77932 10.87907 6.90953 -0.004153 0.007819 0.007291
10.24118 9.69086 2.69071 0.000102 0.005582 0.014925
1.34486 9.91531 11.85355 -0.001601 -0.008069 0.002685
1.04541 5.26467 0.46960 -0.008131 -0.001891 -0.005557
5.23127 10.35878 2.39132 0.007805 0.000105 0.009193
5.38469 11.62545 4.52379 0.004140 0.012036 0.009415
2.21223 9.21450 6.17055 0.001475 0.006200 -0.009957
2.07330 7.93749 4.03852 -0.010559 -0.014506 -0.002276
6.49649 11.56394 6.66755 -0.008348 0.002531 0.007217
7.51905 0.08880 7.66970 -0.003465 -0.000490 -0.000553
3.60883 1.73002 8.45647 0.010104 -0.002624 -0.006534
2.57988 13.14948 7.45847 0.011336 0.005536 0.005208
5.36773 6.19222 9.63689 0.000171 0.010349 -0.001115
8.94133 3.30216 11.80391 -0.004210 0.000444 0.002361
10.29196 7.69289 0.77841 -0.000041 0.017218 -0.006538
12.03722 9.43004 0.84682 0.002551 0.005908 -0.019093
10.14211 11.48715 10.97959 0.003190 -0.017462 -0.001339
8.39961 9.74176 10.87574 0.013067 -0.006796 0.013847
1.24936 11.84170 0.08945 -0.006183 -0.003556 -0.011134
1.81048 12.53659 2.41242 0.007413 -0.004774 -0.019678
11.07977 13.07036 3.23821 -0.000198 0.002297 -0.014113
10.51525 12.27614 0.96616 -0.004834 -0.001805 -0.020305
1.47906 1.83714 7.56979 0.009995 0.004144 0.003356
10.92255 12.22098 7.66953 -0.001972 -0.004645 -0.003409
9.80865 1.11260 11.87338 0.002494 0.005948 0.020547
9.16138 1.89301 0.71393 -0.000093 0.003136 0.015500
13.28773 2.68638 1.64767 -0.009126 0.000161 0.005555
0.48734 1.85468 12.81978 -0.009061 -0.002276 0.016385
8.97392 4.06668 1.16390 0.007397 -0.006854 0.033143
7.05624 5.24512 2.20998 0.008433 -0.012357 0.007317
8.49443 4.14139 6.11242 -0.010531 0.002458 -0.033232
10.39778 2.90299 5.05493 -0.014095 0.013519 -0.002970
7.26571 9.10357 7.18497 0.000665 0.003372 0.002115
3.14561 6.15343 7.13117 -0.007824 -0.000368 -0.001807
1.12248 10.14155 9.24003 0.001622 0.009560 0.000549
13.42912 12.13573 9.88660 0.005674 0.005724 0.000349
3.59309 0.33195 11.48445 -0.008594 -0.005555 -0.002342
4.76059 11.68199 10.97974 -0.009018 0.000144 0.003988
13.23149 3.36655 11.17252 0.012461 -0.006608 -0.019205
11.51199 3.42451 9.37781 -0.007588 -0.004529 0.005130
1.17631 5.01459 6.87956 0.003410 -0.004607 -0.003744
2.91342 4.40406 8.53282 -0.011434 -0.008167 0.004620
11.82807 7.29148 3.68646 -0.008560 0.005666 0.011543
9.73465 8.42218 8.18900 0.009085 0.000129 -0.017465
7.79704 10.64458 2.43019 -0.001004 0.007966 0.001684
6.36623 12.53881 1.71335 0.002136 0.011804 0.014084
7.85916 1.43332 4.98508 0.005510 -0.010937 -0.003210
9.30178 13.00051 5.71096 -0.007041 -0.006789 -0.021175
4.00539 2.70461 3.03510 0.001144 0.002800 -0.020588
2.83285 3.45102 0.95595 -0.004589 0.007029 -0.006565
5.88079 1.54060 11.97698 -0.004449 -0.001340 -0.003036
7.06952 0.86561 0.61859 0.014568 -0.006778 -0.005273
11.26949 6.63275 10.28671 0.003847 0.000692 0.010571
3.75922 2.87539 12.12689 -0.004561 -0.002867 0.006336
-----------------------------------------------------------------------------------
total drift: -0.038883 -0.060309 0.005359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4245256547 eV
energy without entropy= -1428.4716938129 energy(sigma->0) = -1428.44024837
d Force = 0.1910138E-03[ 0.412E-04, 0.341E-03] d Energy = 0.2024951E-03-0.115E-04
d Force =-0.3008973E+00[-0.302E+00,-0.300E+00] d Ewald =-0.3008964E+00-0.844E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.6101273E-03 (-0.1958525E-01)
number of electron 692.0000043 magnetization
augmentation part 29.5256321 magnetization
free energy = -0.142842514274E+04 energy without entropy= -0.142847231622E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3294234E-03 (-0.4311816E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5261412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9805
0.9805
free energy = -0.142842547216E+04 energy without entropy= -0.142847262587E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1781733E-04 (-0.1320425E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5261407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
1.0164 1.7994
free energy = -0.142842545434E+04 energy without entropy= -0.142847266117E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.5189431E-06 (-0.4982898E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5261407 magnetization
free energy = -0.142842545383E+04 energy without entropy= -0.142847256553E+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 -57.1010 2 -55.1891 3 -55.2081 4 -57.1248 5 -55.0489
6 -55.2542 7 -55.2708 8 -55.1563 9 -57.1927 10 -57.2145
11 -55.3054 12 -54.3898 13 -54.2732 14 -55.8252 15 -54.3320
16 -54.4447 17 -55.6374 18 -54.2214 19 -54.3173 20 -55.3630
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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 904.81754 904.81754 904.81754
Ewald -3819.97589 46.55041 -3045.16837 -196.51369 2250.21132 1090.96407
Hartree 5981.21162 9619.12068 6481.21705 -318.40834 1145.72893 190.55454
E(xc) -2773.16723 -2775.08694 -2773.03083 0.98811 5.77668 4.84256
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n-local -1260.68376 -1259.46451 -1258.72588 -8.07618 -0.25208 -5.11599
augment 136.99778 139.28544 140.74758 -0.37484 2.29144 0.26158
Kinetic 11611.84028 11707.90637 11671.27637 -18.05753 -79.09571 -74.72310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7550428 -12.8968956 -13.4377161 1.2964150 0.1615664 3.9605287
in kB -11.6959348 -8.4956850 -8.8519444 0.8539988 0.1064300 2.6089537
external PRESSURE = -9.6811881 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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0.656E+02 0.175E+02 0.126E+02 -.698E+02 -.197E+02 -.163E+02 0.415E+01 0.217E+01 0.377E+01 -.137E-02 -.688E-04 -.604E-03
0.654E+02 0.125E+02 -.862E+01 -.709E+02 -.127E+02 0.102E+02 0.557E+01 0.235E+00 -.156E+01 -.201E-02 -.197E-04 0.540E-03
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-----------------------------------------------------------------------------------------------
0.821E+01 0.464E+01 0.605E+02 0.362E-12 -.242E-12 -.107E-11 -.825E+01 -.469E+01 -.605E+02 -.955E-03 -.119E-01 -.803E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59846 5.99179 11.80738 -0.018522 -0.015014 0.001785
0.29512 6.68822 12.40212 -0.003517 -0.003877 0.002845
0.38054 7.96344 11.82517 -0.010197 -0.013466 -0.002803
12.76917 8.08036 10.79789 -0.015055 -0.004115 -0.010041
1.30447 8.90608 12.25862 0.010112 -0.004373 0.006750
2.12153 8.48630 13.30114 0.006466 -0.001944 -0.002114
2.04921 7.20214 0.45676 0.014940 0.002623 0.005796
1.13855 6.25111 0.01429 0.009979 0.000073 0.004502
2.90528 7.16937 1.66948 -0.006089 -0.007026 0.000020
3.01959 9.31413 0.73540 0.002820 0.008537 -0.006795
3.66670 9.06299 3.09598 -0.007518 -0.009121 -0.005282
4.59736 10.08947 3.23363 -0.001027 0.001504 0.012213
4.67740 10.80406 4.42897 0.004496 0.002524 0.010124
3.82132 10.46877 5.47604 0.000313 -0.004697 -0.004953
2.89154 9.42978 5.34481 0.004169 0.003868 -0.003148
2.81455 8.72714 4.15693 -0.009691 -0.001536 0.009096
4.46539 12.27066 6.98553 -0.009006 0.000741 -0.000998
5.85348 12.37076 7.01249 0.002333 0.011219 0.006688
6.43546 0.03123 7.58094 0.001726 0.004631 0.009838
5.62472 1.03960 8.10379 -0.002596 0.000877 -0.002990
4.23188 0.94726 8.03013 0.001016 -0.001591 0.006069
3.65728 13.29437 7.46564 0.000074 0.006144 0.006398
7.18201 2.06414 9.79345 0.012146 -0.011183 0.008394
7.29980 3.43311 10.36356 0.006278 0.001107 0.005143
6.33773 4.24554 9.75549 0.008438 -0.002177 0.001409
5.65110 3.44823 8.71851 -0.004614 0.010229 -0.005947
6.13142 5.57522 10.10773 0.000753 0.009259 0.001440
7.00702 6.05823 11.07155 -0.004841 0.003985 -0.000477
7.98889 5.25336 11.65482 -0.004160 0.011963 0.005044
8.16084 3.90971 11.34532 -0.002217 -0.003858 0.000621
8.84355 6.10832 12.50427 0.013480 -0.005305 0.011980
7.20016 7.45105 11.55407 -0.022354 0.013432 -0.007999
9.26205 8.56492 12.49185 0.001798 0.004642 -0.001048
10.26958 8.50381 0.05732 -0.004488 -0.008522 0.000304
11.26169 9.47405 0.08276 0.002989 0.001754 0.000161
11.22714 10.52715 12.57662 0.002166 0.006574 -0.016111
10.18699 10.63492 11.65506 -0.008220 0.000755 -0.018693
9.20492 9.65179 11.60458 -0.004464 -0.006393 -0.012604
12.58226 11.97258 0.41165 0.013204 0.004609 -0.007608
0.45233 12.10379 0.78326 -0.010056 -0.003228 -0.012718
0.77069 12.50335 2.08566 0.000605 -0.006836 -0.026009
13.20974 12.80294 2.97352 0.018303 -0.001220 -0.004508
11.87481 12.77931 2.55054 0.003797 -0.007378 -0.030298
11.55515 12.34938 1.28001 0.016297 -0.004805 -0.020176
12.56228 12.31520 5.26035 -0.004720 -0.007294 -0.003834
12.61358 13.03056 6.53686 0.009202 0.003121 -0.004566
0.19593 0.48134 6.47146 0.002885 -0.006645 -0.011112
0.67892 0.53349 5.05018 0.013720 0.010163 -0.002104
0.61574 1.17441 7.60170 -0.001402 -0.006178 -0.007456
13.31527 0.96784 8.74690 -0.003860 -0.001131 0.005270
12.15157 0.20368 8.72141 0.010190 0.004617 -0.000084
11.78582 12.88905 7.63685 -0.000826 -0.004006 -0.001456
11.45664 0.30785 10.01255 -0.001506 -0.001497 -0.008802
0.04581 1.49267 10.15805 0.009296 -0.000361 -0.007880
11.92292 1.47319 12.16269 0.009274 0.001351 0.005955
10.57257 1.48604 12.55411 0.002495 0.004745 0.025579
10.20892 1.93177 0.41862 0.005332 0.001214 0.006961
11.18391 2.39697 1.30267 0.001561 -0.006416 -0.018482
12.52969 2.36590 0.93193 0.004488 -0.003479 -0.000638
12.90115 1.89404 13.08102 -0.004772 0.003549 0.026926
9.78644 3.38763 3.05060 0.016639 -0.010986 0.018029
8.84160 4.02846 2.24276 -0.009950 0.005916 0.003622
7.77387 4.70808 2.83348 -0.010477 0.007530 -0.001577
7.64370 4.74951 4.21950 -0.006276 -0.005530 -0.007385
8.58498 4.09169 5.02407 -0.008252 0.007125 0.004421
9.64611 3.40856 4.44568 0.001977 -0.002369 0.020780
5.40953 5.37624 5.37599 -0.009145 0.012690 0.003913
5.13370 6.51829 6.32022 -0.000286 0.007515 0.001151
6.24329 7.37251 6.31049 -0.002347 -0.000183 0.000392
7.18735 6.88216 5.28479 -0.009620 0.014206 0.005515
6.39130 8.45257 7.17672 0.000726 -0.002367 -0.003549
5.32156 8.65942 8.03496 -0.001543 -0.004630 -0.001761
4.16721 7.87504 7.99446 -0.003759 0.000073 0.004121
4.04052 6.77123 7.14842 -0.002222 0.002995 0.002137
3.16468 8.50052 8.90193 -0.001968 -0.014879 -0.006275
5.12328 9.75951 9.00708 -0.007785 -0.008025 -0.002056
3.06021 10.79103 9.96929 0.001764 0.002175 0.008475
1.69694 10.94444 9.69533 -0.003032 0.001557 0.003896
1.02796 12.11356 10.04582 0.000609 0.009423 0.006937
1.73259 13.19315 10.58651 0.000448 -0.000047 0.003872
3.06331 12.99885 10.97205 -0.002446 -0.000722 0.003679
3.71991 11.80130 10.69022 -0.001510 0.004819 0.007401
1.49266 3.64470 10.00990 -0.021989 -0.017741 -0.021713
0.09289 3.06585 10.16344 0.016960 0.014899 -0.015099
12.56907 3.59152 9.17583 0.000674 0.000188 -0.000423
12.96713 4.30592 8.09806 -0.013864 -0.003656 0.008717
0.90456 4.53322 7.81935 0.005007 -0.010150 0.017824
1.86084 4.18765 8.71142 -0.009182 0.003229 -0.009912
11.07494 5.86685 7.89220 0.003077 -0.007093 -0.002207
10.87076 6.99726 6.98211 0.005313 -0.015663 0.012061
11.51694 6.71498 5.76972 0.003001 -0.009333 -0.009709
12.30218 5.47002 5.95446 0.032283 -0.026427 -0.045446
11.39387 7.54116 4.65575 -0.005460 0.001697 0.006727
10.63542 8.68626 4.87423 -0.001202 0.006411 -0.005879
10.11274 9.01624 6.12642 -0.002140 -0.000055 0.020181
10.18782 8.17905 7.22703 0.002835 -0.007814 -0.010058
9.33623 10.26354 6.00388 -0.003440 -0.001597 0.010826
10.10120 9.67122 3.89855 0.004507 -0.008030 0.008123
8.61779 11.69784 4.12467 0.004397 -0.001143 0.009748
7.81971 11.58454 2.98232 0.006812 -0.010208 0.012252
7.02332 12.65449 2.57470 0.006711 -0.001327 0.006093
7.02990 0.36868 3.32432 -0.005695 0.040191 0.010042
7.87375 0.49595 4.43270 0.008027 0.000086 0.010823
8.66928 12.90729 4.82970 -0.001550 -0.006009 0.002999
5.58087 1.73065 1.93766 -0.001900 -0.000491 -0.008018
4.39276 2.45796 2.04466 -0.006112 0.005603 -0.006580
3.75218 2.86896 0.87839 -0.003468 0.006023 0.016544
4.27778 2.54962 13.02610 -0.017672 0.008526 0.004053
5.46181 1.81847 12.94413 0.003066 -0.004048 0.013026
6.13293 1.41634 0.69410 0.006883 -0.007790 0.009590
12.05524 6.88528 10.89411 -0.004691 -0.000824 0.001238
3.41072 8.48567 1.82302 -0.014740 -0.011712 -0.011757
6.18648 2.15021 8.78622 0.008083 -0.003871 0.001750
8.40323 7.44431 12.30319 -0.001824 0.001396 0.004548
13.39503 13.01206 4.36773 0.000423 -0.000739 0.006360
12.28223 1.05131 10.85406 -0.010224 -0.002255 -0.008979
6.71977 5.62917 4.86996 -0.004023 0.007068 -0.005208
3.76521 9.66664 9.44046 0.005414 0.002564 0.004323
12.04491 5.03395 7.29681 -0.019724 0.016081 0.000094
9.31199 10.57958 4.64278 -0.007240 0.006933 0.012352
3.78321 11.09590 6.69513 0.001006 0.008024 0.008085
12.17515 4.86944 12.05383 -0.006096 0.001436 -0.001695
12.52544 8.98674 10.01352 0.003505 -0.010144 0.001799
3.10312 6.24074 2.43804 0.001072 -0.005142 -0.004759
3.32064 10.48939 0.59880 0.009568 0.000500 -0.001145
12.25679 11.47008 12.56266 0.012673 0.012397 -0.007680
7.76482 1.04926 10.13464 -0.004242 0.005100 0.002264
4.79199 3.82200 7.93137 0.006389 0.007331 0.006032
9.76638 5.74846 13.21782 -0.009401 0.003375 -0.005358
6.48605 8.42024 11.34294 0.008384 -0.002862 0.000810
10.93642 2.77485 2.61135 0.006382 0.001928 0.026959
11.95094 11.28269 5.01937 0.008405 -0.008511 -0.008783
1.50594 1.27194 4.54679 0.003737 -0.003689 -0.003063
10.34678 13.31467 10.26073 0.000599 0.007035 0.003910
2.25388 3.71809 10.98024 0.033174 0.012125 0.025906
1.23314 1.01081 10.79269 -0.003789 0.000930 0.006819
4.71087 4.42706 5.08822 -0.014848 -0.017167 -0.008441
8.18334 7.43956 4.84441 0.000050 -0.002559 -0.004093
2.02481 8.10087 9.11040 -0.005742 -0.001476 0.005006
5.93506 10.60102 9.34459 0.001196 0.003389 0.004367
6.20036 1.44042 3.13941 0.008571 -0.003460 0.002018
10.51877 5.65528 8.96859 -0.010515 -0.007496 -0.003123
13.05427 4.90898 5.17642 -0.011309 0.009767 -0.003131
8.77959 10.87868 6.90988 -0.016167 0.018933 0.026273
10.24081 9.69171 2.69107 0.009653 0.001800 -0.036672
1.34429 9.91468 11.85335 0.000325 -0.006485 0.003553
1.04551 5.26482 0.46971 -0.007567 0.000880 -0.006319
5.23123 10.35834 2.39175 0.013199 0.002795 0.003562
5.38448 11.62564 4.52439 0.000459 0.004983 0.005191
2.21212 9.21518 6.17088 0.007366 0.006268 -0.018987
2.07336 7.93752 4.03855 -0.004486 -0.006792 0.001251
6.49604 11.56391 6.66783 -0.000489 -0.004419 0.005009
7.51893 0.08886 7.66987 0.000041 -0.000096 -0.000216
3.60914 1.73041 8.45653 0.007737 -0.003841 -0.007440
2.57999 13.14972 7.45874 0.003812 0.003251 0.005477
5.36785 6.19223 9.63668 0.007710 0.004912 0.003697
8.94120 3.30267 11.80432 -0.002754 -0.000071 0.003259
10.29216 7.69361 0.77836 -0.000608 0.016142 -0.006713
12.03745 9.43025 0.84607 0.001271 0.004059 -0.019581
10.14200 11.48664 10.97899 0.004798 -0.013883 -0.004485
8.39960 9.74148 10.87563 0.014682 -0.004957 0.013867
1.24934 11.84111 0.08791 -0.007712 -0.000689 -0.007607
1.81023 12.53642 2.41167 0.021573 -0.004732 -0.017862
11.08074 13.07037 3.23737 -0.006455 0.004207 -0.009756
10.51547 12.27588 0.96491 0.003646 0.001723 -0.013457
1.47927 1.83706 7.56986 -0.000780 -0.003614 0.003883
10.92280 12.22104 7.66949 0.014555 0.008298 -0.005071
9.80913 1.11280 11.87398 -0.005094 0.002006 0.014118
9.16141 1.89329 0.71502 0.000228 0.001523 0.012248
13.28747 2.68673 1.64888 -0.013450 -0.002712 0.000226
0.48686 1.85440 12.82025 0.001838 -0.001540 0.017599
8.97442 4.06629 1.16453 0.005516 -0.004271 0.026086
7.05671 5.24450 2.20988 0.003496 -0.008664 0.004032
8.49361 4.14170 6.11229 -0.008928 0.001278 -0.028414
10.39729 2.90353 5.05553 -0.010836 0.011559 -0.000727
7.26547 9.10357 7.18510 -0.008552 -0.004072 0.001264
3.14540 6.15360 7.13108 -0.003762 0.001648 -0.002134
1.12247 10.14194 9.24001 -0.002444 0.001972 -0.003229
13.42915 12.13605 9.88659 0.001109 0.002917 -0.001258
3.59294 0.33219 11.48459 -0.011369 -0.010386 -0.004511
4.76031 11.68203 10.98004 -0.006335 -0.000014 0.005043
13.23215 3.36627 11.17284 0.003014 -0.000429 0.000689
11.51248 3.42418 9.37815 -0.013205 -0.003226 0.004757
1.17595 5.01431 6.87965 0.003131 -0.002823 -0.009196
2.91336 4.40374 8.53260 -0.002818 -0.004665 0.000937
11.82738 7.29222 3.68641 -0.004507 0.002369 0.005989
9.73510 8.42167 8.18889 0.003155 0.002485 -0.005233
7.79664 10.64529 2.43012 -0.000736 0.003519 0.000580
6.36634 12.53941 1.71405 -0.004939 0.007170 0.003189
7.85982 1.43303 4.98551 0.002118 -0.001002 -0.000680
9.30217 13.00003 5.71088 -0.010668 -0.002931 -0.023446
4.00563 2.70466 3.03486 0.002589 0.002357 -0.018963
2.83294 3.45132 0.95574 -0.004941 0.007004 -0.003759
5.88017 1.54073 11.97690 -0.001666 -0.002912 -0.006068
7.06913 0.86596 0.61847 0.015960 -0.007304 -0.007112
11.26869 6.63265 10.28659 0.011926 0.002894 0.015710
3.75927 2.87498 12.12692 -0.012705 0.002408 -0.003924
-----------------------------------------------------------------------------------
total drift: -0.040655 -0.056074 0.004936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4254538255 eV
energy without entropy= -1428.4725655304 energy(sigma->0) = -1428.44115773
d Force = 0.8961076E-03[ 0.404E-03, 0.139E-02] d Energy = 0.9281708E-03-0.321E-04
d Force = 0.4401217E+00[ 0.439E+00, 0.441E+00] d Ewald = 0.4401214E+00 0.232E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000928 1 .order -0.000896 -0.001388 -0.000404
(g-gl).g = 0.343E-02 g.g = 0.346E-02 gl.gl = 0.416E-02
g(Force) = 0.346E-02 g(Stress)= 0.000E+00 ortho = 0.197E-03
gamma = 0.82394
trial = 0.38294
opt step = 0.54009 (harmonic = 0.54009) maximal distance =0.00170592
next E = -1428.425505 (d E = -0.00098)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5461736E-04 (-0.3315556E-02)
number of electron 692.0000043 magnetization
augmentation part 29.5256543 magnetization
free energy = -0.142842550896E+04 energy without entropy= -0.142847270735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.5560962E-04 (-0.7435558E-04)
number of electron 692.0000043 magnetization
augmentation part 29.5259912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
0.9829
free energy = -0.142842556457E+04 energy without entropy= -0.142847272677E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.2652312E-05 (-0.2187361E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5259912 magnetization
free energy = -0.142842556192E+04 energy without entropy= -0.142847275773E+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 -57.1010 2 -55.1893 3 -55.2083 4 -57.1244 5 -55.0487
6 -55.2545 7 -55.2713 8 -55.1564 9 -57.1930 10 -57.2149
11 -55.3057 12 -54.3897 13 -54.2731 14 -55.8253 15 -54.3319
16 -54.4446 17 -55.6375 18 -54.2217 19 -54.3175 20 -55.3632
21 -54.3731 22 -54.2099 23 -57.3826 24 -55.4920 25 -55.4883
26 -57.4260 27 -55.3915 28 -55.4978 29 -55.4626 30 -55.3111
31 -57.3577 32 -57.4055 33 -55.2713 34 -54.0732 35 -54.0266
36 -55.3790 37 -53.8282 38 -54.0977 39 -55.5286 40 -54.0948
41 -54.2558 42 -55.1966 43 -54.2237 44 -54.0838 45 -57.2598
46 -55.2865 47 -55.3665 48 -57.2519 49 -55.2370 50 -55.4390
51 -55.2068 52 -55.1566 53 -56.8997 54 -57.4489 55 -55.3207
56 -54.1578 57 -54.2498 58 -55.6577 59 -54.1366 60 -54.2272
61 -55.9385 62 -54.3483 63 -54.5215 64 -55.3620 65 -54.6323
66 -54.4705 67 -57.1762 68 -55.3515 69 -55.3542 70 -57.2431
71 -55.1958 72 -55.2983 73 -55.3439 74 -55.2749 75 -57.2867
76 -57.1395 77 -55.2737 78 -54.1365 79 -54.1901 80 -55.7166
81 -54.0994 82 -54.1503 83 -56.4138 84 -54.9824 85 -54.9814
86 -55.9992 87 -55.1429 88 -54.5822 89 -57.8341 90 -55.5607
91 -55.5643 92 -57.6688 93 -55.3729 94 -55.3990 95 -55.3802
96 -55.3638 97 -57.3035 98 -57.2473 99 -55.3995 100 -54.4988
101 -54.3863 102 -55.8117 103 -54.2663 104 -54.4786 105 -55.4022
106 -53.7340 107 -53.7979 108 -53.5947 109 -53.9282 110 -53.9897
111 -70.2258 112 -70.5684 113 -70.8731 114 -70.8324 115 -70.6476
116 -70.5352 117 -70.5588 118 -70.6608 119 -71.1501 120 -70.7551
121 -77.2317 122 -75.7978 123 -75.7696 124 -75.8974 125 -75.9570
126 -76.8124 127 -76.0556 128 -76.1493 129 -76.1011 130 -76.1094
131 -77.2752 132 -76.0457 133 -75.8916 134 -75.4908 135 -75.7226
136 -77.1591 137 -75.8089 138 -75.9803 139 -75.9756 140 -75.8510
141 -77.0740 142 -76.6598 143 -76.3894 144 -76.0211 145 -75.9406
146 -37.9150 147 -38.0630 148 -37.5843 149 -37.5911 150 -37.7129
151 -37.7260 152 -37.4502 153 -37.4688 154 -37.7125 155 -37.6155
156 -38.3670 157 -38.1760 158 -37.2341 159 -37.3668 160 -36.9072
161 -37.2313 162 -37.2921 163 -37.3850 164 -37.5438 165 -37.3964
166 -38.2515 167 -38.0769 168 -37.2090 169 -37.6815 170 -37.3694
171 -37.4017 172 -37.5854 173 -37.6843 174 -37.9960 175 -37.8278
176 -38.1356 177 -38.2280 178 -37.2372 179 -37.6415 180 -37.3289
181 -37.1647 182 -37.8333 183 -38.0713 184 -38.1478 185 -37.7074
186 -38.2931 187 -38.3297 188 -37.6601 189 -37.7041 190 -37.5563
191 -37.7719 192 -36.8270 193 -36.9911 194 -37.2990 195 -37.5276
196 -39.8061 197 -36.7689
E-fermi : -0.3341 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9508 2.00000
2 -22.6474 2.00000
3 -22.6452 2.00000
4 -22.6235 2.00000
5 -22.5892 2.00000
6 -22.5327 2.00000
7 -22.5110 2.00000
8 -22.4998 2.00000
9 -22.4123 2.00000
10 -22.4054 2.00000
11 -22.3641 2.00000
12 -22.3559 2.00000
13 -22.3170 2.00000
14 -22.2494 2.00000
15 -22.1772 2.00000
16 -22.0589 2.00000
17 -22.0378 2.00000
18 -21.9413 2.00000
19 -21.8805 2.00000
20 -21.8480 2.00000
21 -21.8463 2.00000
22 -21.8215 2.00000
23 -21.7631 2.00000
24 -21.6917 2.00000
25 -21.4703 2.00000
26 -20.2427 2.00000
27 -19.9210 2.00000
28 -19.8527 2.00000
29 -19.8422 2.00000
30 -19.7600 2.00000
31 -19.7230 2.00000
32 -19.6941 2.00000
33 -19.6706 2.00000
34 -19.6251 2.00000
35 -19.3382 2.00000
36 -18.1279 2.00000
37 -18.0661 2.00000
38 -17.9503 2.00000
39 -17.8996 2.00000
40 -17.7114 2.00000
41 -17.2444 2.00000
42 -17.0979 2.00000
43 -17.0792 2.00000
44 -16.9352 2.00000
45 -16.8639 2.00000
46 -16.8104 2.00000
47 -16.7279 2.00000
48 -16.6504 2.00000
49 -16.5507 2.00000
50 -16.3505 2.00000
51 -15.9816 2.00000
52 -15.9158 2.00000
53 -15.8236 2.00000
54 -15.7139 2.00000
55 -15.5791 2.00000
56 -15.3320 2.00000
57 -15.2375 2.00000
58 -15.2155 2.00000
59 -15.0366 2.00000
60 -14.9730 2.00000
61 -14.9562 2.00000
62 -14.7424 2.00000
63 -14.7086 2.00000
64 -14.6825 2.00000
65 -14.3856 2.00000
66 -14.2946 2.00000
67 -14.2584 2.00000
68 -14.1857 2.00000
69 -14.1559 2.00000
70 -14.1348 2.00000
71 -14.0460 2.00000
72 -13.9984 2.00000
73 -13.9506 2.00000
74 -13.9324 2.00000
75 -13.8811 2.00000
76 -13.8230 2.00000
77 -13.6645 2.00000
78 -13.5876 2.00000
79 -13.4429 2.00000
80 -13.3328 2.00000
81 -13.0034 2.00000
82 -12.8765 2.00000
83 -12.8442 2.00000
84 -12.7517 2.00000
85 -12.6190 2.00000
86 -12.5280 2.00000
87 -12.5160 2.00000
88 -12.4593 2.00000
89 -12.4051 2.00000
90 -12.2433 2.00000
91 -12.1326 2.00000
92 -11.9659 2.00000
93 -11.9346 2.00000
94 -11.7010 2.00000
95 -11.6742 2.00000
96 -11.5792 2.00000
97 -11.4216 2.00000
98 -11.4056 2.00000
99 -11.2735 2.00000
100 -11.1755 2.00000
101 -11.1418 2.00000
102 -11.0261 2.00000
103 -11.0012 2.00000
104 -10.9586 2.00000
105 -10.9362 2.00000
106 -10.8626 2.00000
107 -10.7980 2.00000
108 -10.6481 2.00000
109 -10.6089 2.00000
110 -10.5228 2.00000
111 -10.5018 2.00000
112 -10.4892 2.00000
113 -10.3738 2.00000
114 -10.3331 2.00000
115 -10.2920 2.00000
116 -10.2303 2.00000
117 -10.2210 2.00000
118 -10.1572 2.00000
119 -10.1387 2.00000
120 -10.0592 2.00000
121 -10.0066 2.00000
122 -9.9618 2.00000
123 -9.8717 2.00000
124 -9.7518 2.00000
125 -9.6664 2.00000
126 -9.5262 2.00000
127 -9.4234 2.00000
128 -9.3762 2.00000
129 -9.2762 2.00000
130 -9.1693 2.00000
131 -9.1348 2.00000
132 -9.0742 2.00000
133 -9.0549 2.00000
134 -9.0013 2.00000
135 -8.9083 2.00000
136 -8.8147 2.00000
137 -8.7763 2.00000
138 -8.7558 2.00000
139 -8.7359 2.00000
140 -8.6612 2.00000
141 -8.6517 2.00000
142 -8.4239 2.00000
143 -8.3586 2.00000
144 -8.3051 2.00000
145 -8.2400 2.00000
146 -8.1003 2.00000
147 -8.0649 2.00000
148 -8.0390 2.00000
149 -7.9741 2.00000
150 -7.8669 2.00000
151 -7.8240 2.00000
152 -7.8078 2.00000
153 -7.7582 2.00000
154 -7.7491 2.00000
155 -7.6769 2.00000
156 -7.6338 2.00000
157 -7.5893 2.00000
158 -7.5324 2.00000
159 -7.4893 2.00000
160 -7.3839 2.00000
161 -7.3463 2.00000
162 -7.3023 2.00000
163 -7.2563 2.00000
164 -7.1694 2.00000
165 -7.1529 2.00000
166 -7.1131 2.00000
167 -7.1007 2.00000
168 -7.0785 2.00000
169 -7.0761 2.00000
170 -7.0624 2.00000
171 -7.0096 2.00000
172 -6.9869 2.00000
173 -6.9770 2.00000
174 -6.9656 2.00000
175 -6.9205 2.00000
176 -6.8877 2.00000
177 -6.8696 2.00000
178 -6.8477 2.00000
179 -6.8120 2.00000
180 -6.7800 2.00000
181 -6.7668 2.00000
182 -6.7520 2.00000
183 -6.7030 2.00000
184 -6.6954 2.00000
185 -6.6422 2.00000
186 -6.6385 2.00000
187 -6.6154 2.00000
188 -6.5922 2.00000
189 -6.5421 2.00000
190 -6.5287 2.00000
191 -6.4747 2.00000
192 -6.4318 2.00000
193 -6.4124 2.00000
194 -6.3911 2.00000
195 -6.3518 2.00000
196 -6.3317 2.00000
197 -6.3298 2.00000
198 -6.3100 2.00000
199 -6.2901 2.00000
200 -6.2441 2.00000
201 -6.2278 2.00000
202 -6.1837 2.00000
203 -6.1490 2.00000
204 -6.1349 2.00000
205 -6.1014 2.00000
206 -6.0787 2.00000
207 -6.0653 2.00000
208 -6.0525 2.00000
209 -6.0086 2.00000
210 -5.9875 2.00000
211 -5.9617 2.00000
212 -5.9493 2.00000
213 -5.9046 2.00000
214 -5.8963 2.00000
215 -5.8725 2.00000
216 -5.8626 2.00000
217 -5.8437 2.00000
218 -5.8196 2.00000
219 -5.8106 2.00000
220 -5.7770 2.00000
221 -5.7542 2.00000
222 -5.7255 2.00000
223 -5.7098 2.00000
224 -5.6652 2.00000
225 -5.6427 2.00000
226 -5.6378 2.00000
227 -5.5920 2.00000
228 -5.5698 2.00000
229 -5.5276 2.00000
230 -5.5028 2.00000
231 -5.4869 2.00000
232 -5.4692 2.00000
233 -5.4665 2.00000
234 -5.4170 2.00000
235 -5.4056 2.00000
236 -5.3502 2.00000
237 -5.3287 2.00000
238 -5.3077 2.00000
239 -5.2791 2.00000
240 -5.2601 2.00000
241 -5.2363 2.00000
242 -5.2065 2.00000
243 -5.1885 2.00000
244 -5.1594 2.00000
245 -5.1364 2.00000
246 -5.1214 2.00000
247 -5.0723 2.00000
248 -5.0557 2.00000
249 -5.0461 2.00000
250 -5.0309 2.00000
251 -5.0080 2.00000
252 -4.9612 2.00000
253 -4.9293 2.00000
254 -4.9195 2.00000
255 -4.8876 2.00000
256 -4.8660 2.00000
257 -4.8033 2.00000
258 -4.7914 2.00000
259 -4.7721 2.00000
260 -4.7396 2.00000
261 -4.7243 2.00000
262 -4.6823 2.00000
263 -4.6469 2.00000
264 -4.5973 2.00000
265 -4.5777 2.00000
266 -4.5107 2.00000
267 -4.4417 2.00000
268 -4.3547 2.00000
269 -4.2913 2.00000
270 -4.2693 2.00000
271 -4.2456 2.00000
272 -4.1044 2.00000
273 -4.1020 2.00000
274 -4.0645 2.00000
275 -4.0368 2.00000
276 -3.9509 2.00000
277 -3.9476 2.00000
278 -3.8267 2.00000
279 -3.7711 2.00000
280 -3.6499 2.00000
281 -3.5608 2.00000
282 -3.5242 2.00000
283 -3.4122 2.00000
284 -3.3918 2.00000
285 -3.3739 2.00000
286 -3.3526 2.00000
287 -3.2163 2.00000
288 -3.0898 2.00000
289 -3.0200 2.00000
290 -2.9405 2.00000
291 -2.8894 2.00000
292 -2.8608 2.00000
293 -2.8285 2.00000
294 -2.8247 2.00000
295 -2.8050 2.00000
296 -2.7704 2.00000
297 -2.7379 2.00000
298 -2.7066 2.00000
299 -2.6965 2.00000
300 -2.6327 2.00000
301 -2.5927 2.00000
302 -2.5831 2.00000
303 -2.5534 2.00000
304 -2.5149 2.00000
305 -2.4672 2.00000
306 -2.4468 2.00000
307 -2.4251 2.00000
308 -2.3425 2.00000
309 -2.3280 2.00000
310 -2.3243 2.00000
311 -2.3024 2.00000
312 -2.2725 2.00000
313 -2.2502 2.00000
314 -2.2405 2.00000
315 -2.1862 2.00000
316 -2.1710 2.00000
317 -2.1396 2.00000
318 -2.0322 2.00000
319 -1.9472 2.00000
320 -1.8939 2.00000
321 -1.8562 2.00000
322 -1.8167 2.00000
323 -1.8030 2.00000
324 -1.7677 2.00000
325 -1.7599 2.00000
326 -1.7458 2.00000
327 -1.7289 2.00000
328 -1.6986 2.00000
329 -1.6405 2.00000
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334 -1.4527 2.00000
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336 -1.4227 2.00000
337 -1.3994 2.00000
338 -1.3604 2.00000
339 -1.3409 2.00000
340 -1.2716 2.00000
341 -1.1509 2.00000
342 -0.8505 2.00159
343 -0.6751 2.03666
344 -0.5941 2.06934
345 -0.4956 1.98392
346 -0.4710 1.90849
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348 0.6307 -0.00000
349 0.8292 -0.00000
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353 1.6502 -0.00000
354 1.6705 -0.00000
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363 2.9672 -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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.929 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.392
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.392 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.449 -0.026 -0.311 -0.105 -0.003 -0.069
-4.360 2.234 0.284 0.049 0.239 0.067 0.002 0.045
-0.449 0.284 1.886 -0.200 0.247 0.204 -0.039 0.035
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-0.311 0.239 0.247 0.208 1.531 0.035 0.027 0.131
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-0.069 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 904.81754 904.81754 904.81754
Ewald -3820.23651 46.23334 -3044.77053 -196.86453 2250.29047 1090.73813
Hartree 5981.07792 9618.97180 6481.25450 -318.73793 1145.50364 190.53837
E(xc) -2773.16848 -2775.08855 -2773.02918 0.98817 5.77754 4.84223
Local -10798.42060-18395.59474-12134.90287 542.42194 -3324.27412 -1202.60453
n-local -1260.70820 -1259.48149 -1258.73000 -8.08847 -0.25487 -5.11622
augment 137.00078 139.28989 140.74588 -0.37431 2.29108 0.26049
Kinetic 11611.97966 11708.01761 11671.13958 -18.03827 -79.14014 -74.74411
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.6578809 -12.8345956 -13.4750662 1.3066015 0.1936193 3.9143626
in kB -11.6319305 -8.4546456 -8.8765483 0.8607091 0.1275445 2.5785424
external PRESSURE = -9.6543748 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.820E+01 0.462E+01 0.605E+02 0.487E-12 -.284E-13 0.398E-12 -.822E+01 -.469E+01 -.605E+02 -.108E-01 0.112E-01 0.387E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59827 5.99180 11.80738 -0.019444 -0.019913 0.004041
0.29501 6.68815 12.40216 -0.003057 -0.001775 0.001969
0.38049 7.96338 11.82518 -0.014162 -0.017095 -0.004325
12.76904 8.08031 10.79785 -0.019632 0.003139 -0.019589
1.30444 8.90585 12.25862 0.013560 0.000706 0.006813
2.12175 8.48619 13.30102 0.005194 -0.005754 -0.002722
2.04944 7.20197 0.45659 0.018923 0.007875 0.008566
1.13866 6.25120 0.01429 0.004747 -0.007746 0.002685
2.90547 7.16928 1.66946 -0.004400 -0.010707 0.002434
3.01978 9.31395 0.73527 0.002420 0.008269 -0.006808
3.66677 9.06278 3.09599 -0.003635 -0.005237 -0.004475
4.59740 10.08930 3.23372 -0.001764 0.001054 0.015408
4.67737 10.80397 4.42910 0.009672 0.007407 0.008242
3.82138 10.46892 5.47617 -0.003603 -0.010073 -0.004471
2.89163 9.42992 5.34485 0.000446 0.003895 0.000713
2.81466 8.72725 4.15701 -0.015334 -0.008487 0.007087
4.46538 12.27073 6.98558 -0.009352 -0.001598 0.001522
5.85352 12.37074 7.01264 -0.003184 0.014307 0.007108
6.43546 0.03126 7.58098 0.000996 0.004936 0.010185
5.62472 1.03972 8.10375 -0.002195 -0.000795 -0.003144
4.23184 0.94732 8.03010 0.003561 0.000190 0.007572
3.65724 13.29436 7.46579 0.003267 0.007442 0.005425
7.18203 2.06428 9.79349 0.015210 -0.017827 0.010161
7.29986 3.43313 10.36362 0.006520 0.006583 0.006830
6.33785 4.24565 9.75552 0.009340 -0.007692 0.000407
5.65120 3.44830 8.71857 -0.012443 0.011588 -0.015463
6.13155 5.57519 10.10778 -0.002949 0.018273 0.001263
7.00705 6.05836 11.07168 -0.006527 -0.001549 -0.003164
7.98888 5.25341 11.65498 -0.005813 0.016448 0.005542
8.16082 3.90994 11.34547 -0.002781 -0.013191 -0.002552
8.84348 6.10838 12.50429 0.027789 -0.007471 0.024523
7.20024 7.45100 11.55415 -0.029496 0.024102 -0.010177
9.26193 8.56493 12.49180 0.006398 0.007140 -0.000079
10.26965 8.50397 0.05715 -0.008911 -0.014702 0.001574
11.26177 9.47396 0.08244 0.008083 0.007270 0.001900
11.22720 10.52709 12.57634 0.006617 0.008535 -0.021028
10.18713 10.63475 11.65476 -0.008234 0.002241 -0.019305
9.20501 9.65178 11.60446 -0.009618 -0.010683 -0.014275
12.58224 11.97248 0.41118 0.020227 0.008918 -0.008725
0.45238 12.10381 0.78265 -0.007423 -0.001484 -0.005112
0.77079 12.50336 2.08529 -0.002916 -0.008982 -0.035474
13.20992 12.80291 2.97323 0.020974 -0.000750 -0.005316
11.87514 12.77940 2.55021 -0.001339 -0.008156 -0.036018
11.55532 12.34954 1.27961 0.011342 -0.006201 -0.020142
12.56252 12.31511 5.26011 -0.007648 -0.010320 -0.002123
12.61372 13.03038 6.53668 0.017223 0.009925 -0.005094
0.19615 0.48125 6.47129 -0.001340 -0.011179 -0.010974
0.67904 0.53330 5.04988 0.020514 0.016565 -0.000570
0.61567 1.17429 7.60169 0.006174 -0.000661 -0.007630
13.31527 0.96789 8.74700 -0.008372 -0.004432 0.004831
12.15147 0.20368 8.72150 0.019708 0.011148 -0.001189
11.78613 12.88926 7.63677 -0.016708 -0.016609 -0.000824
11.45662 0.30793 10.01266 -0.003689 -0.003499 -0.011540
0.04569 1.49264 10.15821 0.012858 0.002333 -0.007722
11.92298 1.47311 12.16291 0.010188 0.001311 0.006160
10.57272 1.48598 12.55427 -0.002587 0.008595 0.037713
10.20892 1.93180 0.41898 0.006335 -0.001243 -0.001055
11.18385 2.39710 1.30300 0.001530 -0.008874 -0.017996
12.52955 2.36592 0.93238 0.013975 -0.004570 -0.007447
12.90112 1.89397 13.08135 -0.008220 0.005175 0.032288
9.78646 3.38766 3.05081 0.016890 -0.010125 0.017542
8.84159 4.02848 2.24291 -0.003758 0.001150 0.005836
7.77392 4.70794 2.83356 -0.015482 0.010571 -0.000339
7.64343 4.74956 4.21956 0.000316 -0.011141 -0.010135
8.58480 4.09172 5.02409 -0.012040 0.009692 0.004993
9.64601 3.40869 4.44583 0.002379 -0.003006 0.020377
5.40936 5.37617 5.37583 -0.000650 0.024075 0.006776
5.13360 6.51821 6.32006 0.001352 0.011421 0.002800
6.24328 7.37247 6.31037 -0.007445 -0.001357 0.001321
7.18725 6.88215 5.28466 -0.008138 0.013373 0.003471
6.39109 8.45246 7.17669 0.006998 0.003067 -0.002349
5.32147 8.65942 8.03509 -0.004213 -0.006730 -0.002300
4.16708 7.87501 7.99457 -0.000755 0.001483 0.003974
4.04053 6.77127 7.14836 -0.007125 0.000932 0.002767
3.16458 8.50050 8.90213 -0.001053 -0.015201 -0.006489
5.12316 9.75954 9.00728 -0.010818 -0.013930 -0.005368
3.06016 10.79098 9.96942 0.000473 0.003997 0.009681
1.69692 10.94445 9.69534 -0.001636 0.003051 0.005131
1.02791 12.11350 10.04582 0.001998 0.014955 0.009087
1.73246 13.19319 10.58662 0.002610 -0.002021 0.004816
3.06319 12.99886 10.97216 -0.001890 0.000067 0.004224
3.71983 11.80128 10.69035 -0.003701 0.005550 0.007502
1.49282 3.64475 10.01007 -0.039408 -0.021221 -0.042158
0.09286 3.06574 10.16384 0.022466 0.018815 -0.031552
12.56917 3.59163 9.17593 -0.000729 -0.002098 0.002221
12.96701 4.30592 8.09795 -0.012908 -0.007441 0.013725
0.90431 4.53311 7.81930 0.016212 -0.011475 0.023924
1.86092 4.18766 8.71135 -0.023243 0.001666 -0.010995
11.07498 5.86673 7.89197 -0.003625 -0.010052 0.006724
10.87084 6.99719 6.98198 0.001153 -0.014192 0.020240
11.51688 6.71498 5.76977 0.004416 -0.005222 -0.019468
12.30195 5.47016 5.95444 0.050853 -0.042304 -0.064322
11.39381 7.54132 4.65576 -0.004597 -0.003584 0.012315
10.63544 8.68629 4.87439 -0.001150 0.010007 -0.015070
10.11284 9.01625 6.12645 -0.004302 -0.003804 0.029684
10.18788 8.17888 7.22711 0.004740 -0.003441 -0.020128
9.33623 10.26343 6.00413 0.001516 -0.003438 -0.000420
10.10126 9.67129 3.89840 0.000585 -0.008104 0.037183
8.61788 11.69781 4.12470 0.002063 0.002115 0.011883
7.81964 11.58470 2.98241 0.011450 -0.015915 0.014950
7.02334 12.65452 2.57484 0.004565 0.006537 0.008510
7.02985 0.36877 3.32430 -0.002549 0.040526 0.015911
7.87369 0.49606 4.43273 0.010123 -0.004936 0.008310
8.66929 12.90735 4.82969 -0.001087 -0.008999 0.001930
5.58093 1.73051 1.93757 -0.008809 0.006425 -0.004663
4.39296 2.45794 2.04463 -0.011554 0.007358 -0.010585
3.75217 2.86903 0.87836 0.000354 0.004218 0.017579
4.27766 2.54961 13.02605 -0.016395 0.008011 0.008108
5.46163 1.81853 12.94408 0.002772 -0.003724 0.014594
6.13277 1.41649 0.69406 0.012099 -0.012200 0.007299
12.05500 6.88526 10.89411 -0.005074 -0.000323 0.001412
3.41105 8.48550 1.82294 -0.016066 -0.012540 -0.011843
6.18662 2.15031 8.78618 0.006437 -0.001921 0.001264
8.40316 7.44432 12.30333 -0.002480 0.002021 0.003790
13.39524 13.01196 4.36747 0.000732 -0.001023 0.006348
12.28222 1.05129 10.85418 -0.010280 -0.002042 -0.007100
6.71959 5.62917 4.86982 -0.004838 0.009735 -0.004593
3.76512 9.66659 9.44070 0.005811 0.000359 0.003691
12.04479 5.03383 7.29664 -0.017904 0.015433 -0.002580
9.31204 10.57954 4.64297 -0.009088 0.009177 0.009380
3.78319 11.09582 6.69534 0.003846 0.011202 0.008207
12.17496 4.86938 12.05382 -0.005312 0.005580 -0.002589
12.52514 8.98656 10.01310 0.007136 -0.019668 0.010062
3.10326 6.24078 2.43828 -0.000138 -0.002036 -0.008093
3.32063 10.48921 0.59863 0.011498 0.003105 -0.001384
12.25700 11.47008 12.56213 0.007142 0.007637 -0.006298
7.76476 1.04933 10.13481 -0.006016 0.008065 0.002007
4.79193 3.82188 7.93125 0.014496 0.005443 0.013855
9.76658 5.74872 13.21796 -0.020082 0.006362 -0.013530
6.48612 8.42034 11.34288 0.013216 -0.009216 0.001917
10.93658 2.77496 2.61162 0.002445 0.005007 0.030335
11.95121 11.28257 5.01912 0.009864 -0.008571 -0.010085
1.50610 1.27189 4.54654 0.000273 -0.007908 -0.002116
10.34673 13.31482 10.26070 -0.001258 0.007153 0.005317
2.25379 3.71813 10.98010 0.048411 0.014494 0.044117
1.23302 1.01086 10.79304 -0.005075 -0.002283 0.005662
4.71095 4.42709 5.08803 -0.023695 -0.027782 -0.011963
8.18332 7.43938 4.84420 -0.000383 -0.002360 -0.004399
2.02468 8.10093 9.11054 -0.006474 -0.001651 0.005858
5.93480 10.60107 9.34472 0.004880 0.008263 0.006627
6.20025 1.44052 3.13941 0.011537 -0.006037 0.002667
10.51867 5.65478 8.96833 -0.009119 -0.005653 -0.007728
13.05411 4.90913 5.17591 -0.025671 0.019882 0.012095
8.77970 10.87852 6.91003 -0.020622 0.023018 0.033750
10.24065 9.69206 2.69122 0.012799 0.001539 -0.056022
1.34405 9.91441 11.85327 0.001080 -0.005862 0.003913
1.04555 5.26489 0.46976 -0.007313 0.002164 -0.006637
5.23121 10.35815 2.39193 0.015402 0.003746 0.001316
5.38440 11.62572 4.52463 -0.001075 0.002167 0.003628
2.21208 9.21546 6.17102 0.009702 0.006435 -0.022527
2.07339 7.93753 4.03857 -0.002067 -0.003690 0.002673
6.49585 11.56390 6.66794 0.002661 -0.007293 0.004208
7.51889 0.08889 7.66994 0.001438 0.000120 -0.000032
3.60927 1.73057 8.45656 0.006705 -0.004224 -0.007823
2.58003 13.14981 7.45885 0.000708 0.002378 0.005742
5.36790 6.19223 9.63659 0.010717 0.002775 0.005581
8.94115 3.30288 11.80449 -0.002269 -0.000101 0.003714
10.29224 7.69391 0.77834 -0.000790 0.015789 -0.006878
12.03755 9.43034 0.84577 0.001011 0.003171 -0.019848
10.14196 11.48643 10.97874 0.005516 -0.012615 -0.006048
8.39960 9.74137 10.87558 0.015397 -0.004146 0.013830
1.24934 11.84086 0.08727 -0.008162 0.000506 -0.006525
1.81013 12.53634 2.41136 0.027342 -0.004630 -0.017282
11.08113 13.07037 3.23702 -0.009004 0.005322 -0.007969
10.51556 12.27578 0.96440 0.006741 0.003451 -0.011103
1.47935 1.83702 7.56989 -0.005031 -0.006648 0.004158
10.92291 12.22107 7.66948 0.021195 0.013565 -0.005713
9.80933 1.11289 11.87423 -0.008496 0.000194 0.011362
9.16141 1.89340 0.71547 0.000058 0.000884 0.011236
13.28736 2.68688 1.64938 -0.015215 -0.003817 -0.001615
0.48666 1.85429 12.82045 0.006493 -0.001281 0.018188
8.97462 4.06613 1.16479 0.004863 -0.003143 0.022908
7.05690 5.24425 2.20983 0.001425 -0.007168 0.002676
8.49328 4.14184 6.11224 -0.008421 0.000855 -0.026397
10.39709 2.90375 5.05578 -0.009413 0.010766 0.000410
7.26537 9.10358 7.18516 -0.012157 -0.006904 0.000914
3.14532 6.15367 7.13104 -0.002204 0.002535 -0.002314
1.12247 10.14210 9.24000 -0.004104 -0.000954 -0.004702
13.42916 12.13619 9.88659 -0.000730 0.001794 -0.001913
3.59288 0.33229 11.48465 -0.012544 -0.012196 -0.005237
4.76020 11.68205 10.98016 -0.005213 -0.000115 0.005614
13.23242 3.36615 11.17297 -0.000789 0.002059 0.008681
11.51268 3.42404 9.37829 -0.015528 -0.002527 0.004649
1.17581 5.01419 6.87969 0.002927 -0.002144 -0.011360
2.91333 4.40361 8.53251 0.000919 -0.003237 -0.000567
11.82710 7.29252 3.68639 -0.002908 0.001116 0.003694
9.73529 8.42146 8.18884 0.000677 0.003492 -0.000149
7.79647 10.64558 2.43009 -0.000603 0.001787 0.000168
6.36639 12.53966 1.71433 -0.007540 0.005453 -0.000955
7.86009 1.43292 4.98568 0.000580 0.003074 0.000238
9.30233 12.99983 5.71085 -0.012007 -0.001283 -0.024101
4.00573 2.70469 3.03477 0.003346 0.002149 -0.018341
2.83297 3.45144 0.95565 -0.005191 0.007168 -0.002746
5.87992 1.54078 11.97686 -0.000766 -0.003478 -0.007115
7.06897 0.86610 0.61842 0.015948 -0.007312 -0.007632
11.26837 6.63260 10.28654 0.014985 0.003718 0.017675
3.75930 2.87482 12.12694 -0.015580 0.004154 -0.007168
-----------------------------------------------------------------------------------
total drift: -0.033069 -0.063774 0.001335
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4255619191 eV
energy without entropy= -1428.4727577300 energy(sigma->0) = -1428.44129386
d Force = 0.9836760E-04[ 0.310E-04, 0.166E-03] d Energy = 0.1080936E-03-0.973E-05
d Force = 0.1798313E+00[ 0.180E+00, 0.180E+00] d Ewald = 0.1798314E+00-0.557E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.5847852E-03 (-0.1301921E-01)
number of electron 692.0000043 magnetization
augmentation part 29.5257262 magnetization
free energy = -0.142842614936E+04 energy without entropy= -0.142847329048E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2206450E-03 (-0.2848778E-03)
number of electron 692.0000043 magnetization
augmentation part 29.5263914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
0.9698
free energy = -0.142842637000E+04 energy without entropy= -0.142847352430E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1102667E-04 (-0.8239510E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5261486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
1.0038 1.9267
free energy = -0.142842635898E+04 energy without entropy= -0.142847353327E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.2599263E-06 (-0.3721991E-05)
number of electron 692.0000043 magnetization
augmentation part 29.5261486 magnetization
free energy = -0.142842635923E+04 energy without entropy= -0.142847347260E+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 -57.1019 2 -55.1897 3 -55.2090 4 -57.1256 5 -55.0492
6 -55.2546 7 -55.2714 8 -55.1566 9 -57.1928 10 -57.2157
11 -55.3064 12 -54.3903 13 -54.2737 14 -55.8249 15 -54.3321
16 -54.4452 17 -55.6369 18 -54.2213 19 -54.3168 20 -55.3626
21 -54.3725 22 -54.2093 23 -57.3825 24 -55.4918 25 -55.4883
26 -57.4263 27 -55.3915 28 -55.4976 29 -55.4626 30 -55.3110
31 -57.3576 32 -57.4052 33 -55.2713 34 -54.0730 35 -54.0272
36 -55.3796 37 -53.8283 38 -54.0971 39 -55.5285 40 -54.0946
41 -54.2560 42 -55.1970 43 -54.2244 44 -54.0845 45 -57.2608
46 -55.2875 47 -55.3673 48 -57.2525 49 -55.2381 50 -55.4398
51 -55.2075 52 -55.1576 53 -56.9004 54 -57.4495 55 -55.3216
56 -54.1587 57 -54.2505 58 -55.6573 59 -54.1368 60 -54.2276
61 -55.9374 62 -54.3473 63 -54.5201 64 -55.3609 65 -54.6306
66 -54.4687 67 -57.1754 68 -55.3527 69 -55.3555 70 -57.2434
71 -55.1972 72 -55.2996 73 -55.3452 74 -55.2760 75 -57.2876
76 -57.1393 77 -55.2738 78 -54.1366 79 -54.1901 80 -55.7163
81 -54.0991 82 -54.1501 83 -56.4137 84 -54.9838 85 -54.9818
86 -55.9994 87 -55.1437 88 -54.5832 89 -57.8325 90 -55.5600
91 -55.5632 92 -57.6704 93 -55.3721 94 -55.3993 95 -55.3802
96 -55.3632 97 -57.3034 98 -57.2479 99 -55.3984 100 -54.4979
101 -54.3850 102 -55.8110 103 -54.2647 104 -54.4773 105 -55.4015
106 -53.7336 107 -53.7977 108 -53.5937 109 -53.9283 110 -53.9898
111 -70.2252 112 -70.5683 113 -70.8714 114 -70.8298 115 -70.6478
116 -70.5359 117 -70.5583 118 -70.6609 119 -71.1486 120 -70.7561
121 -77.2306 122 -75.7993 123 -75.7711 124 -75.8968 125 -75.9587
126 -76.8102 127 -76.0573 128 -76.1506 129 -76.1027 130 -76.1112
131 -77.2728 132 -76.0466 133 -75.8924 134 -75.4914 135 -75.7191
136 -77.1583 137 -75.8064 138 -75.9804 139 -75.9759 140 -75.8502
141 -77.0727 142 -76.6579 143 -76.3948 144 -76.0193 145 -75.9394
146 -37.9157 147 -38.0632 148 -37.5831 149 -37.5908 150 -37.7131
151 -37.7251 152 -37.4497 153 -37.4692 154 -37.7133 155 -37.6163
156 -38.3676 157 -38.1767 158 -37.2373 159 -37.3692 160 -36.9103
161 -37.2344 162 -37.2909 163 -37.3833 164 -37.5424 165 -37.3945
166 -38.2496 167 -38.0774 168 -37.2087 169 -37.6809 170 -37.3699
171 -37.4011 172 -37.5880 173 -37.6868 174 -37.9985 175 -37.8306
176 -38.1358 177 -38.2276 178 -37.2383 179 -37.6418 180 -37.3293
181 -37.1650 182 -37.8349 183 -38.0696 184 -38.1454 185 -37.7079
186 -38.2933 187 -38.3295 188 -37.6607 189 -37.7038 190 -37.5564
191 -37.7728 192 -36.8281 193 -36.9908 194 -37.2979 195 -37.5278
196 -39.8072 197 -36.7699
E-fermi : -0.3341 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9523 2.00000
2 -22.6467 2.00000
3 -22.6442 2.00000
4 -22.6214 2.00000
5 -22.5907 2.00000
6 -22.5361 2.00000
7 -22.5121 2.00000
8 -22.4972 2.00000
9 -22.4200 2.00000
10 -22.4054 2.00000
11 -22.3629 2.00000
12 -22.3569 2.00000
13 -22.3165 2.00000
14 -22.2479 2.00000
15 -22.1795 2.00000
16 -22.0625 2.00000
17 -22.0430 2.00000
18 -21.9354 2.00000
19 -21.8826 2.00000
20 -21.8492 2.00000
21 -21.8452 2.00000
22 -21.8179 2.00000
23 -21.7641 2.00000
24 -21.6950 2.00000
25 -21.4600 2.00000
26 -20.2438 2.00000
27 -19.9200 2.00000
28 -19.8521 2.00000
29 -19.8404 2.00000
30 -19.7600 2.00000
31 -19.7230 2.00000
32 -19.6941 2.00000
33 -19.6698 2.00000
34 -19.6245 2.00000
35 -19.3381 2.00000
36 -18.1278 2.00000
37 -18.0658 2.00000
38 -17.9495 2.00000
39 -17.9000 2.00000
40 -17.7111 2.00000
41 -17.2443 2.00000
42 -17.0975 2.00000
43 -17.0789 2.00000
44 -16.9346 2.00000
45 -16.8640 2.00000
46 -16.8106 2.00000
47 -16.7279 2.00000
48 -16.6506 2.00000
49 -16.5508 2.00000
50 -16.3514 2.00000
51 -15.9813 2.00000
52 -15.9156 2.00000
53 -15.8240 2.00000
54 -15.7146 2.00000
55 -15.5792 2.00000
56 -15.3320 2.00000
57 -15.2382 2.00000
58 -15.2156 2.00000
59 -15.0367 2.00000
60 -14.9718 2.00000
61 -14.9552 2.00000
62 -14.7422 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 904.81754 904.81754 904.81754
Ewald -3820.56973 45.73985 -3044.83346 -198.05617 2249.58955 1090.67909
Hartree 5980.61798 9618.58017 6481.16707 -319.42356 1145.17303 190.65339
E(xc) -2773.17742 -2775.09862 -2773.03626 0.98691 5.77688 4.84134
Local -10797.63278-18394.74281-12134.71184 544.21025 -3323.30414 -1202.66052
n-local -1260.73839 -1259.51726 -1258.72203 -8.08241 -0.24864 -5.10417
augment 136.99578 139.28861 140.73497 -0.37368 2.29327 0.25807
Kinetic 11612.09699 11708.19692 11670.91196 -18.00425 -79.13352 -74.79113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5900168 -12.7355860 -13.6720463 1.2570985 0.1464311 3.8760558
in kB -11.5872258 -8.3894241 -9.0063068 0.8280995 0.0964598 2.5533082
external PRESSURE = -9.6609856 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.282E+01 0.382E+02 -.613E+02 0.295E+01 -.427E+02 0.653E+02 -.136E+00 0.450E+01 -.398E+01 -.136E-04 -.486E-03 0.141E-03
-.435E+02 0.230E+02 -.559E+02 0.476E+02 -.233E+02 0.600E+02 -.408E+01 0.231E+00 -.415E+01 0.378E-03 -.661E-03 0.420E-03
0.328E+02 -.251E+02 0.330E+02 -.331E+02 0.298E+02 -.367E+02 0.285E+00 -.471E+01 0.369E+01 -.255E-04 -.686E-04 -.304E-03
0.406E+02 -.272E+02 0.344E+02 -.450E+02 0.278E+02 -.383E+02 0.439E+01 -.589E+00 0.391E+01 -.192E-03 -.328E-04 -.170E-03
-.561E+02 0.249E+01 0.153E+02 0.605E+02 -.388E+01 -.189E+02 -.433E+01 0.140E+01 0.369E+01 0.585E-03 0.243E-03 -.101E-03
-.713E+02 -.873E+01 -.121E+02 0.769E+02 0.891E+01 0.138E+02 -.560E+01 -.190E+00 -.172E+01 0.594E-03 0.372E-03 0.447E-03
0.454E+02 -.284E+02 -.237E+02 -.497E+02 0.300E+02 0.272E+02 0.430E+01 -.155E+01 -.360E+01 -.579E-03 0.492E-03 0.595E-03
0.753E+02 -.199E+01 0.933E+01 -.809E+02 0.159E+01 -.110E+02 0.559E+01 0.406E+00 0.166E+01 -.753E-03 0.429E-03 0.234E-03
-.519E+02 -.368E+02 0.302E+02 0.566E+02 0.404E+02 -.304E+02 -.468E+01 -.362E+01 0.265E+00 0.337E-03 0.131E-03 -.230E-03
0.481E+02 0.326E+02 -.610E+01 -.527E+02 -.362E+02 0.633E+01 0.468E+01 0.361E+01 -.237E+00 -.154E-03 -.205E-03 0.150E-04
0.656E+02 0.175E+02 0.126E+02 -.698E+02 -.197E+02 -.163E+02 0.415E+01 0.217E+01 0.378E+01 -.529E-03 -.154E-04 -.257E-03
0.654E+02 0.125E+02 -.861E+01 -.709E+02 -.127E+02 0.102E+02 0.557E+01 0.233E+00 -.156E+01 -.755E-03 0.226E-04 0.208E-03
-.621E+02 -.324E+02 -.493E+02 0.661E+02 0.341E+02 0.531E+02 -.402E+01 -.169E+01 -.384E+01 0.315E-03 0.132E-03 0.624E-04
-.709E+02 -.850E+01 -.317E+02 0.767E+02 0.825E+01 0.304E+02 -.576E+01 0.246E+00 0.138E+01 0.628E-03 0.106E-03 -.181E-03
0.114E+02 -.689E+01 0.420E+02 -.106E+02 0.719E+01 -.478E+02 -.775E+00 -.303E+00 0.588E+01 -.454E-03 -.230E-04 -.298E-03
0.484E+02 -.338E+02 0.470E+02 -.522E+02 0.366E+02 -.503E+02 0.384E+01 -.284E+01 0.331E+01 -.553E-03 -.245E-03 -.103E-03
-.159E+01 0.144E+02 -.592E+02 0.111E+01 -.141E+02 0.649E+02 0.475E+00 -.243E+00 -.568E+01 0.154E-04 -.191E-03 -.715E-04
-.372E+02 0.289E+02 -.384E+02 0.412E+02 -.316E+02 0.415E+02 -.399E+01 0.267E+01 -.318E+01 0.246E-03 0.758E-05 -.321E-03
-.401E+02 -.251E+02 -.947E+01 0.449E+02 0.286E+02 0.956E+01 -.472E+01 -.360E+01 -.948E-01 -.692E-05 0.126E-03 -.122E-03
0.555E+02 0.319E+02 0.182E+02 -.603E+02 -.353E+02 -.183E+02 0.486E+01 0.338E+01 0.101E+00 -.146E-04 -.458E-04 -.458E-04
0.413E+02 0.310E+02 0.388E+02 -.446E+02 -.354E+02 -.412E+02 0.323E+01 0.446E+01 0.243E+01 0.318E-03 -.199E-03 -.742E-04
0.476E+02 0.296E+02 0.115E+02 -.534E+02 -.296E+02 -.123E+02 0.589E+01 0.376E-01 0.826E+00 0.275E-03 -.628E-04 -.102E-03
-.455E+02 -.330E+02 -.473E+02 0.483E+02 0.372E+02 0.501E+02 -.282E+01 -.427E+01 -.277E+01 0.189E-04 0.141E-03 0.164E-03
-.680E+02 -.708E+01 -.523E+02 0.737E+02 0.641E+01 0.538E+02 -.576E+01 0.669E+00 -.153E+01 -.259E-03 -.312E-04 0.730E-04
0.620E+01 -.260E+02 -.576E+02 -.791E+01 0.277E+02 0.628E+02 0.171E+01 -.166E+01 -.518E+01 0.301E-03 0.259E-03 -.344E-04
0.732E+02 0.118E+02 0.170E+00 -.790E+02 -.126E+02 0.958E+00 0.574E+01 0.810E+00 -.112E+01 0.745E-04 0.693E-04 -.259E-03
-.338E+02 -.272E+02 0.651E+02 0.353E+02 0.297E+02 -.703E+02 -.152E+01 -.250E+01 0.514E+01 0.178E-03 0.358E-05 -.348E-03
-.411E+02 -.186E+02 0.138E+02 0.468E+02 0.197E+02 -.148E+02 -.576E+01 -.111E+01 0.986E+00 0.122E-03 0.536E-04 -.117E-03
-.407E+02 0.215E+02 0.631E+02 0.430E+02 -.229E+02 -.684E+02 -.232E+01 0.135E+01 0.525E+01 0.292E-03 -.404E-03 0.174E-03
0.245E+02 -.177E+02 -.566E+02 -.269E+02 0.191E+02 0.618E+02 0.242E+01 -.137E+01 -.522E+01 -.110E-03 0.137E-03 -.115E-03
0.230E+02 0.496E+02 0.547E+02 -.231E+02 -.547E+02 -.577E+02 0.643E-01 0.504E+01 0.300E+01 -.442E-03 0.183E-04 0.141E-03
0.381E+02 0.214E+02 0.612E+02 -.417E+02 -.220E+02 -.659E+02 0.354E+01 0.627E+00 0.463E+01 -.420E-03 0.745E-03 0.276E-03
-.343E+00 -.461E+02 -.370E+02 0.241E+00 0.512E+02 0.400E+02 0.103E+00 -.507E+01 -.295E+01 -.868E-03 -.205E-03 -.918E-03
-.276E+02 -.337E+02 -.466E+02 0.310E+02 0.342E+02 0.513E+02 -.334E+01 -.481E+00 -.476E+01 -.321E-03 0.627E-04 -.532E-04
0.379E+02 -.158E+02 -.444E+02 -.400E+02 0.171E+02 0.497E+02 0.208E+01 -.136E+01 -.534E+01 0.747E-03 -.460E-03 -.189E-03
0.439E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.185E+02 0.483E+01 -.309E+01 -.429E+00 0.527E-03 -.118E-03 -.410E-04
-.143E+02 0.261E+02 0.245E+02 0.165E+02 -.276E+02 -.296E+02 -.222E+01 0.152E+01 0.507E+01 -.314E-03 0.238E-03 0.343E-03
-.399E+02 0.358E+02 0.207E+02 0.448E+02 -.387E+02 -.212E+02 -.495E+01 0.293E+01 0.463E+00 -.795E-03 0.402E-03 0.905E-03
0.561E+02 0.218E+01 0.313E+02 -.617E+02 -.402E+01 -.355E+02 0.559E+01 0.184E+01 0.428E+01 0.357E-03 0.157E-03 0.303E-03
0.907E+01 -.181E+02 0.176E+02 -.120E+02 0.200E+02 -.224E+02 0.291E+01 -.183E+01 0.486E+01 0.371E-03 -.111E-03 0.616E-03
-----------------------------------------------------------------------------------------------
0.815E+01 0.462E+01 0.604E+02 -.203E-12 0.179E-11 -.295E-12 -.821E+01 -.466E+01 -.604E+02 0.150E-01 -.128E-01 -.772E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59769 5.99158 11.80744 -0.006644 -0.001875 0.003642
0.29477 6.68802 12.40226 -0.004568 -0.004212 0.001201
0.38025 7.96307 11.82514 -0.011110 -0.010106 -0.004729
12.76859 8.08026 10.79756 -0.013842 -0.008594 -0.009802
1.30454 8.90545 12.25869 0.005814 -0.002419 0.000262
2.12221 8.48593 13.30078 0.003568 -0.005844 -0.002304
2.05005 7.20177 0.45641 0.011938 0.002270 0.007147
1.13890 6.25127 0.01431 -0.001414 -0.008517 -0.002441
2.90576 7.16900 1.66945 -0.002189 -0.009160 0.000009
3.02015 9.31374 0.73496 0.000139 0.001021 -0.004806
3.66685 9.06235 3.09595 -0.001407 0.001893 -0.000024
4.59743 10.08900 3.23407 0.000188 0.002901 0.011632
4.67741 10.80389 4.42942 0.012897 0.009742 0.001776
3.82145 10.46906 5.47635 -0.004658 -0.008193 0.003419
2.89179 9.43021 5.34491 -0.005096 -0.000287 0.000867
2.81468 8.72734 4.15723 -0.016402 -0.014589 -0.002459
4.46527 12.27082 6.98569 -0.003333 0.000685 0.006656
5.85355 12.37086 7.01298 -0.010947 0.010504 0.002955
6.43546 0.03139 7.58119 -0.000288 0.003512 0.007844
5.62469 1.03992 8.10363 0.002725 0.001138 0.001372
4.23182 0.94743 8.03015 0.008853 0.001350 0.008272
3.65720 13.29442 7.46611 0.005608 0.006668 0.001731
7.18224 2.06433 9.79367 0.003598 -0.002097 0.003330
7.30003 3.43323 10.36380 0.004081 0.006850 0.003807
6.33815 4.24577 9.75557 0.004026 -0.002690 -0.001020
5.65125 3.44858 8.71849 0.000275 0.000905 -0.007427
6.13175 5.57535 10.10787 -0.003784 0.014458 -0.000738
7.00703 6.05856 11.07188 -0.007177 -0.003450 -0.003910
7.98878 5.25368 11.65533 -0.003443 0.009079 0.003532
8.16076 3.91018 11.34572 -0.002330 -0.011341 -0.001647
8.84368 6.10839 12.50461 0.006452 0.006454 0.011016
7.20004 7.45119 11.55417 -0.010120 0.007665 -0.001075
9.26180 8.56504 12.49172 0.007500 0.004370 -0.000317
10.26965 8.50408 0.05687 -0.005992 -0.004812 -0.001971
11.26199 9.47388 0.08189 0.003123 0.017064 -0.006756
11.22738 10.52709 12.57562 0.008795 0.005056 -0.018861
10.18728 10.63448 11.65401 -0.005916 -0.001870 -0.008095
9.20506 9.65164 11.60410 -0.003478 -0.013479 -0.005281
12.58243 11.97240 0.41025 0.022307 0.010697 -0.010948
0.45239 12.10383 0.78153 0.001388 -0.003012 0.001763
0.77092 12.50328 2.08422 0.004036 -0.008808 -0.027023
13.21048 12.80284 2.97266 0.013080 -0.002321 -0.011620
11.87570 12.77947 2.54923 -0.004706 -0.006054 -0.023930
11.55576 12.34976 1.27866 -0.000626 -0.009725 -0.019656
12.56285 12.31483 5.25966 -0.003792 -0.005904 0.000216
12.61415 13.03018 6.53632 0.009664 0.008853 0.000863
0.19650 0.48097 6.47087 0.000453 -0.004232 -0.001878
0.67948 0.53315 5.04935 0.011593 0.010183 0.008762
0.61563 1.17405 7.60159 0.007671 0.001820 -0.004811
13.31517 0.96793 8.74723 0.002564 -0.002589 -0.006862
12.15153 0.20381 8.72165 0.016531 0.005919 -0.010321
11.78650 12.88944 7.63661 -0.014770 -0.016242 -0.002259
11.45654 0.30804 10.01273 -0.003879 -0.003003 -0.010773
0.04562 1.49261 10.15841 0.013655 0.003469 -0.004588
11.92322 1.47298 12.16337 0.000726 0.003178 0.009859
10.57296 1.48597 12.55499 -0.005253 0.006461 0.031537
10.20898 1.93183 0.41961 0.000456 -0.000716 -0.001608
11.18377 2.39724 1.30336 0.006783 -0.005761 -0.002013
12.52948 2.36591 0.93308 0.011435 -0.001769 -0.006060
12.90098 1.89390 13.08230 -0.000436 0.000650 0.013546
9.78670 3.38760 3.05138 0.003320 -0.000286 0.013433
8.84154 4.02852 2.24325 0.010908 -0.010030 0.021022
7.77384 4.70781 2.83369 -0.010706 0.006909 0.000784
7.64297 4.74952 4.21956 0.004500 -0.011425 -0.009025
8.58435 4.09188 5.02418 -0.010276 0.008248 -0.007060
9.64585 3.40888 4.44633 -0.006950 0.002558 0.011619
5.40905 5.37634 5.37563 -0.007328 0.003772 -0.002359
5.13343 6.51821 6.31981 -0.002732 0.013004 0.007623
6.24316 7.37238 6.31017 -0.009821 0.004421 0.005715
7.18699 6.88230 5.28447 0.000217 0.007458 -0.003655
6.39081 8.45230 7.17661 0.006369 0.006162 0.002402
5.32127 8.65933 8.03528 -0.002693 -0.006721 -0.004385
4.16685 7.87498 7.99479 0.001764 -0.002744 -0.000150
4.04047 6.77136 7.14829 -0.010231 -0.000119 0.004212
3.16437 8.50027 8.90240 -0.002669 -0.008939 -0.003644
5.12283 9.75944 9.00756 -0.001100 -0.005458 -0.002469
3.06009 10.79094 9.96975 -0.002335 0.004971 0.008350
1.69687 10.94450 9.69543 0.000017 0.006354 0.007064
1.02785 12.11357 10.04593 0.002762 0.015099 0.008486
1.73226 13.19324 10.58687 0.004678 -0.000654 0.006046
3.06296 12.99888 10.97240 -0.001836 -0.001546 0.002716
3.71965 11.80131 10.69066 -0.005870 0.005969 0.006381
1.49266 3.64460 10.00990 -0.004464 -0.013492 -0.009436
0.09306 3.06576 10.16418 0.019087 0.019559 -0.041828
12.56933 3.59179 9.17613 -0.010188 -0.008242 0.007950
12.96664 4.30583 8.09791 -0.008970 -0.004898 0.012603
0.90406 4.53280 7.81949 0.010632 0.001040 0.000586
1.86080 4.18768 8.71111 -0.019966 -0.008201 0.006738
11.07501 5.86639 7.89165 -0.010597 -0.010837 0.010386
10.87099 6.99691 6.98199 0.000825 -0.010085 0.013603
11.51683 6.71491 5.76964 0.005785 -0.004454 -0.019152
12.30211 5.46994 5.95368 0.010867 -0.009635 -0.028677
11.39365 7.54156 4.65591 -0.001820 -0.007925 0.008728
10.63546 8.68644 4.87450 -0.004096 0.012331 -0.009454
10.11297 9.01622 6.12686 -0.003568 -0.002968 0.015595
10.18804 8.17855 7.22702 0.003593 -0.002143 -0.012329
9.33624 10.26320 6.00456 -0.007421 0.011137 0.011602
10.10137 9.67132 3.89856 -0.002716 0.001309 0.006495
8.61806 11.69779 4.12489 -0.001665 0.002822 0.012474
7.81965 11.58481 2.98274 0.008716 -0.011240 0.011252
7.02341 12.65465 2.57520 0.004946 0.017117 0.014000
7.02973 0.36940 3.32447 0.007317 0.017028 0.015310
7.87369 0.49620 4.43287 0.013048 -0.009340 0.007786
8.66930 12.90734 4.82970 -0.004698 -0.007809 -0.002821
5.58095 1.73033 1.93735 -0.011552 0.011898 0.008892
4.39318 2.45798 2.04445 -0.016508 0.008655 -0.009657
3.75217 2.86920 0.87852 -0.003615 0.006049 0.010441
4.27727 2.54969 13.02607 -0.006701 0.003037 0.012208
5.46135 1.81859 12.94415 0.001984 -0.003226 0.009099
6.13263 1.41661 0.69409 0.019682 -0.018349 -0.005777
12.05451 6.88522 10.89414 -0.001104 -0.001888 0.005408
3.41145 8.48504 1.82265 -0.014329 -0.001599 -0.002247
6.18694 2.15045 8.78611 0.000175 0.001267 -0.000482
8.40302 7.44436 12.30364 -0.003364 0.005490 0.001651
13.39563 13.01176 4.36708 0.000968 -0.001444 -0.001944
12.28207 1.05124 10.85432 -0.004007 0.004139 0.000439
6.71921 5.62929 4.86953 -0.008048 0.012686 -0.000493
3.76503 9.66651 9.44116 0.003580 -0.006010 -0.000629
12.04437 5.03379 7.29633 0.004783 -0.002575 -0.004981
9.31204 10.57957 4.64340 -0.003564 0.002158 0.004573
3.78321 11.09581 6.69580 0.004028 0.009153 -0.000686
12.17457 4.86933 12.05378 -0.011338 -0.008974 0.000194
12.52470 8.98603 10.01247 0.008158 -0.011268 0.007553
3.10352 6.24082 2.43862 -0.002217 -0.006076 -0.008350
3.32076 10.48894 0.59832 0.014206 0.009719 0.000249
12.25745 11.47017 12.56112 -0.003061 0.000301 -0.003758
7.76460 1.04956 10.13513 0.004642 -0.009660 0.006969
4.79198 3.82173 7.93119 0.009209 0.010961 0.010416
9.76671 5.74926 13.21804 -0.003588 -0.004697 -0.001052
6.48641 8.42041 11.34279 -0.002824 0.009901 -0.002293
10.93688 2.77520 2.61244 0.001096 0.000799 0.015926
11.95181 11.28226 5.01857 0.005081 -0.012403 -0.009644
1.50638 1.27169 4.54608 0.008176 0.000024 -0.006804
10.34662 13.31515 10.26071 -0.006116 0.003193 0.006144
2.25418 3.71835 10.98037 0.019446 0.011064 0.006220
1.23274 1.01092 10.79372 -0.004335 -0.007006 0.000328
4.71083 4.42682 5.08756 -0.014520 -0.009973 -0.003773
8.18329 7.43904 4.84378 -0.004783 -0.000389 0.000411
2.02438 8.10101 9.11086 -0.004631 -0.003669 0.004047
5.93439 10.60125 9.34503 0.000773 -0.000169 0.001889
6.20019 1.44062 3.13943 0.006227 0.001253 -0.002231
10.51840 5.65382 8.96778 -0.007290 0.000152 -0.005159
13.05353 4.90962 5.17515 0.009115 -0.008743 -0.015693
8.77965 10.87850 6.91067 -0.012280 0.012477 0.018667
10.24052 9.69270 2.69085 0.010081 -0.003129 -0.014772
1.34364 9.91389 11.85317 0.003162 -0.002941 0.004175
1.04553 5.26503 0.46976 -0.006502 0.000495 -0.005136
5.23136 10.35788 2.39226 0.014408 0.003650 0.003305
5.38424 11.62589 4.52511 -0.001044 -0.000151 0.001081
2.21212 9.21603 6.17100 0.008766 0.005260 -0.021616
2.07340 7.93752 4.03863 -0.000806 -0.000876 0.005408
6.49555 11.56380 6.66819 0.004306 -0.006349 0.004923
7.51882 0.08894 7.67007 0.004137 0.000711 0.000524
3.60958 1.73081 8.45652 0.002877 -0.001954 -0.006280
2.58012 13.15001 7.45911 -0.004003 0.001344 0.006061
5.36811 6.19227 9.63651 0.011076 0.002917 0.005988
8.94103 3.30325 11.80483 -0.000495 -0.001744 0.004531
10.29237 7.69462 0.77822 -0.001636 0.006786 -0.000113
12.03773 9.43054 0.84500 0.005136 0.001763 -0.014824
10.14195 11.48592 10.97824 0.005224 -0.004078 -0.013655
8.39977 9.74112 10.87566 0.006101 -0.002594 0.004547
1.24923 11.84044 0.08608 -0.008770 0.002292 -0.004305
1.81027 12.53616 2.41062 0.025961 -0.005527 -0.020996
11.08173 13.07044 3.23632 -0.006814 0.003705 -0.012134
10.51580 12.27563 0.96338 0.014011 0.005395 -0.007135
1.47944 1.83689 7.56999 -0.009304 -0.009896 0.003743
10.92334 12.22127 7.66938 0.019688 0.012447 -0.006270
9.80959 1.11303 11.87479 -0.008358 0.000210 0.012421
9.16143 1.89362 0.71639 0.003409 -0.000075 0.007843
13.28700 2.68709 1.65023 -0.013420 -0.004334 -0.002097
0.48639 1.85408 12.82100 0.008827 -0.000223 0.020683
8.97503 4.06581 1.16551 0.004027 -0.001157 0.011492
7.05726 5.24372 2.20979 -0.007652 -0.000150 -0.003896
8.49259 4.14208 6.11185 -0.009057 0.001440 -0.010927
10.39662 2.90426 5.05622 -0.000917 0.004859 0.008866
7.26505 9.10350 7.18526 -0.012416 -0.007641 0.000163
3.14515 6.15383 7.13095 -0.000435 0.002989 -0.002644
1.12242 10.14237 9.23993 -0.005467 -0.003875 -0.006017
13.42917 12.13644 9.88657 -0.002448 0.000666 -0.002457
3.59263 0.33233 11.48469 -0.010883 -0.010300 -0.003467
4.75994 11.68208 10.98045 -0.002429 0.000033 0.006522
13.23289 3.36597 11.17329 -0.002740 0.003978 0.012286
11.51286 3.42377 9.37859 -0.013309 -0.001682 0.004600
1.17559 5.01396 6.87962 0.000986 -0.005758 -0.004725
2.91329 4.40334 8.53234 0.000004 -0.002310 -0.001613
11.82657 7.29306 3.68640 -0.000707 -0.000870 0.001463
9.73562 8.42112 8.18876 -0.000859 0.003543 0.002527
7.79617 10.64612 2.43004 0.000455 -0.004252 -0.000959
6.36638 12.54015 1.71482 -0.008835 0.002336 -0.004334
7.86058 1.43275 4.98599 -0.000159 0.009139 0.003403
9.30247 12.99946 5.71052 -0.008626 0.001864 -0.017040
4.00594 2.70475 3.03439 0.002489 0.003082 -0.012413
2.83297 3.45174 0.95547 -0.003986 0.006287 0.000523
5.87946 1.54083 11.97672 -0.001242 -0.002947 -0.003042
7.06887 0.86626 0.61824 0.015608 -0.007191 -0.007731
11.26797 6.63257 10.28666 0.011667 0.002485 0.014476
3.75916 2.87457 12.12688 -0.019594 0.006842 -0.010552
-----------------------------------------------------------------------------------
total drift: -0.042706 -0.057322 0.009299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4263592349 eV
energy without entropy= -1428.4734725954 energy(sigma->0) = -1428.44206369
d Force = 0.7704858E-03[ 0.525E-03, 0.102E-02] d Energy = 0.7973158E-03-0.268E-04
d Force = 0.8896187E+00[ 0.889E+00, 0.890E+00] d Ewald = 0.8896196E+00-0.859E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000797 1 .order -0.000770 -0.001016 -0.000525
(g-gl).g = 0.404E-02 g.g = 0.405E-02 gl.gl = 0.346E-02
g(Force) = 0.405E-02 g(Stress)= 0.000E+00 ortho = 0.197E-03
gamma = 1.16628
trial = 0.23738
opt step = 0.49118 (harmonic = 0.49118) maximal distance =0.00195996
next E = -1428.426613 (d E = -0.00105)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1085642E-03 (-0.1496757E-01)
number of electron 692.0000044 magnetization
augmentation part 29.5257833 magnetization
free energy = -0.142842646754E+04 energy without entropy= -0.142847359789E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.2619752E-03 (-0.3354041E-03)
number of electron 692.0000044 magnetization
augmentation part 29.5265920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
0.9433
free energy = -0.142842672951E+04 energy without entropy= -0.142847382603E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1323109E-04 (-0.9352172E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5263089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
0.9957 1.8866
free energy = -0.142842671628E+04 energy without entropy= -0.142847385298E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.1933004E-06 (-0.4587995E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5263089 magnetization
free energy = -0.142842671609E+04 energy without entropy= -0.142847377261E+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 -57.1028 2 -55.1897 3 -55.2092 4 -57.1266 5 -55.0491
6 -55.2546 7 -55.2714 8 -55.1565 9 -57.1929 10 -57.2165
11 -55.3070 12 -54.3908 13 -54.2741 14 -55.8246 15 -54.3323
16 -54.4458 17 -55.6361 18 -54.2207 19 -54.3159 20 -55.3618
21 -54.3718 22 -54.2088 23 -57.3824 24 -55.4915 25 -55.4882
26 -57.4262 27 -55.3913 28 -55.4972 29 -55.4624 30 -55.3107
31 -57.3576 32 -57.4051 33 -55.2710 34 -54.0725 35 -54.0275
36 -55.3799 37 -53.8285 38 -54.0966 39 -55.5281 40 -54.0944
41 -54.2562 42 -55.1972 43 -54.2245 44 -54.0847 45 -57.2617
46 -55.2880 47 -55.3676 48 -57.2534 49 -55.2387 50 -55.4402
51 -55.2079 52 -55.1580 53 -56.9011 54 -57.4502 55 -55.3222
56 -54.1591 57 -54.2512 58 -55.6569 59 -54.1371 60 -54.2278
61 -55.9366 62 -54.3463 63 -54.5186 64 -55.3598 65 -54.6291
66 -54.4673 67 -57.1751 68 -55.3539 69 -55.3568 70 -57.2436
71 -55.1980 72 -55.3007 73 -55.3463 74 -55.2770 75 -57.2887
76 -57.1391 77 -55.2742 78 -54.1370 79 -54.1904 80 -55.7161
81 -54.0991 82 -54.1501 83 -56.4135 84 -54.9855 85 -54.9821
86 -55.9997 87 -55.1442 88 -54.5841 89 -57.8313 90 -55.5596
91 -55.5626 92 -57.6727 93 -55.3714 94 -55.3998 95 -55.3805
96 -55.3627 97 -57.3033 98 -57.2479 99 -55.3971 100 -54.4966
101 -54.3835 102 -55.8107 103 -54.2633 104 -54.4758 105 -55.4017
106 -53.7333 107 -53.7977 108 -53.5934 109 -53.9284 110 -53.9901
111 -70.2251 112 -70.5683 113 -70.8690 114 -70.8269 115 -70.6482
116 -70.5364 117 -70.5579 118 -70.6612 119 -71.1478 120 -70.7564
121 -77.2304 122 -75.8011 123 -75.7725 124 -75.8967 125 -75.9601
126 -76.8103 127 -76.0583 128 -76.1518 129 -76.1045 130 -76.1132
131 -77.2723 132 -76.0474 133 -75.8938 134 -75.4915 135 -75.7156
136 -77.1584 137 -75.8046 138 -75.9803 139 -75.9772 140 -75.8487
141 -77.0744 142 -76.6555 143 -76.4019 144 -76.0176 145 -75.9377
146 -37.9160 147 -38.0631 148 -37.5818 149 -37.5904 150 -37.7135
151 -37.7240 152 -37.4489 153 -37.4693 154 -37.7140 155 -37.6172
156 -38.3678 157 -38.1772 158 -37.2400 159 -37.3711 160 -36.9135
161 -37.2378 162 -37.2905 163 -37.3817 164 -37.5400 165 -37.3922
166 -38.2477 167 -38.0773 168 -37.2080 169 -37.6805 170 -37.3709
171 -37.4004 172 -37.5905 173 -37.6892 174 -38.0012 175 -37.8335
176 -38.1356 177 -38.2274 178 -37.2396 179 -37.6424 180 -37.3300
181 -37.1655 182 -37.8374 183 -38.0681 184 -38.1433 185 -37.7089
186 -38.2936 187 -38.3294 188 -37.6609 189 -37.7031 190 -37.5568
191 -37.7736 192 -36.8292 193 -36.9905 194 -37.2966 195 -37.5277
196 -39.8085 197 -36.7713
E-fermi : -0.3344 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9542 2.00000
2 -22.6465 2.00000
3 -22.6435 2.00000
4 -22.6201 2.00000
5 -22.5921 2.00000
6 -22.5397 2.00000
7 -22.5150 2.00000
8 -22.4943 2.00000
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13 -22.3161 2.00000
14 -22.2472 2.00000
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16 -22.0659 2.00000
17 -22.0486 2.00000
18 -21.9291 2.00000
19 -21.8850 2.00000
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23 -21.7649 2.00000
24 -21.6984 2.00000
25 -21.4492 2.00000
26 -20.2454 2.00000
27 -19.9186 2.00000
28 -19.8514 2.00000
29 -19.8382 2.00000
30 -19.7599 2.00000
31 -19.7230 2.00000
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35 -19.3380 2.00000
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40 -17.7105 2.00000
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72 -13.9988 2.00000
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87 -12.5168 2.00000
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89 -12.4051 2.00000
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93 -11.9320 2.00000
94 -11.7010 2.00000
95 -11.6742 2.00000
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98 -11.4050 2.00000
99 -11.2728 2.00000
100 -11.1744 2.00000
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104 -10.9585 2.00000
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106 -10.8624 2.00000
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110 -10.5225 2.00000
111 -10.5015 2.00000
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113 -10.3744 2.00000
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115 -10.2921 2.00000
116 -10.2309 2.00000
117 -10.2216 2.00000
118 -10.1571 2.00000
119 -10.1392 2.00000
120 -10.0594 2.00000
121 -10.0074 2.00000
122 -9.9620 2.00000
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126 -9.5260 2.00000
127 -9.4233 2.00000
128 -9.3773 2.00000
129 -9.2765 2.00000
130 -9.1692 2.00000
131 -9.1351 2.00000
132 -9.0737 2.00000
133 -9.0539 2.00000
134 -9.0013 2.00000
135 -8.9075 2.00000
136 -8.8152 2.00000
137 -8.7772 2.00000
138 -8.7566 2.00000
139 -8.7356 2.00000
140 -8.6614 2.00000
141 -8.6517 2.00000
142 -8.4230 2.00000
143 -8.3592 2.00000
144 -8.3036 2.00000
145 -8.2399 2.00000
146 -8.1002 2.00000
147 -8.0651 2.00000
148 -8.0399 2.00000
149 -7.9735 2.00000
150 -7.8677 2.00000
151 -7.8237 2.00000
152 -7.8073 2.00000
153 -7.7577 2.00000
154 -7.7489 2.00000
155 -7.6773 2.00000
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158 -7.5322 2.00000
159 -7.4889 2.00000
160 -7.3841 2.00000
161 -7.3455 2.00000
162 -7.3017 2.00000
163 -7.2560 2.00000
164 -7.1695 2.00000
165 -7.1528 2.00000
166 -7.1135 2.00000
167 -7.1005 2.00000
168 -7.0780 2.00000
169 -7.0756 2.00000
170 -7.0622 2.00000
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175 -6.9203 2.00000
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180 -6.7797 2.00000
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184 -6.6954 2.00000
185 -6.6428 2.00000
186 -6.6393 2.00000
187 -6.6155 2.00000
188 -6.5923 2.00000
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190 -6.5296 2.00000
191 -6.4748 2.00000
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198 -6.3114 2.00000
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206 -6.0788 2.00000
207 -6.0644 2.00000
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210 -5.9882 2.00000
211 -5.9617 2.00000
212 -5.9500 2.00000
213 -5.9054 2.00000
214 -5.8977 2.00000
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216 -5.8631 2.00000
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221 -5.7555 2.00000
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223 -5.7112 2.00000
224 -5.6652 2.00000
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234 -5.4183 2.00000
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236 -5.3503 2.00000
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239 -5.2791 2.00000
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242 -5.2068 2.00000
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244 -5.1590 2.00000
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246 -5.1220 2.00000
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250 -5.0313 2.00000
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253 -4.9291 2.00000
254 -4.9197 2.00000
255 -4.8880 2.00000
256 -4.8664 2.00000
257 -4.8030 2.00000
258 -4.7907 2.00000
259 -4.7711 2.00000
260 -4.7396 2.00000
261 -4.7237 2.00000
262 -4.6831 2.00000
263 -4.6466 2.00000
264 -4.5974 2.00000
265 -4.5775 2.00000
266 -4.5108 2.00000
267 -4.4424 2.00000
268 -4.3554 2.00000
269 -4.2909 2.00000
270 -4.2683 2.00000
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272 -4.1034 2.00000
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276 -3.9508 2.00000
277 -3.9468 2.00000
278 -3.8255 2.00000
279 -3.7703 2.00000
280 -3.6508 2.00000
281 -3.5614 2.00000
282 -3.5245 2.00000
283 -3.4110 2.00000
284 -3.3919 2.00000
285 -3.3743 2.00000
286 -3.3509 2.00000
287 -3.2157 2.00000
288 -3.0916 2.00000
289 -3.0204 2.00000
290 -2.9413 2.00000
291 -2.8896 2.00000
292 -2.8605 2.00000
293 -2.8289 2.00000
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295 -2.8049 2.00000
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300 -2.6334 2.00000
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305 -2.4681 2.00000
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310 -2.3252 2.00000
311 -2.3033 2.00000
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313 -2.2538 2.00000
314 -2.2409 2.00000
315 -2.1878 2.00000
316 -2.1718 2.00000
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324 -1.7684 2.00000
325 -1.7604 2.00000
326 -1.7454 2.00000
327 -1.7287 2.00000
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329 -1.6403 2.00000
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331 -1.5930 2.00000
332 -1.5179 2.00000
333 -1.4996 2.00000
334 -1.4525 2.00000
335 -1.4426 2.00000
336 -1.4237 2.00000
337 -1.3993 2.00000
338 -1.3597 2.00000
339 -1.3403 2.00000
340 -1.2712 2.00000
341 -1.1516 2.00000
342 -0.8518 2.00155
343 -0.6762 2.03629
344 -0.5951 2.06918
345 -0.4954 1.98268
346 -0.4717 1.91029
347 0.5343 -0.00000
348 0.6319 -0.00000
349 0.8277 -0.00000
350 0.8887 -0.00000
351 1.0654 -0.00000
352 1.1997 -0.00000
353 1.6514 -0.00000
354 1.6714 -0.00000
355 1.8210 -0.00000
356 1.8461 -0.00000
357 1.8967 -0.00000
358 1.9580 -0.00000
359 1.9759 -0.00000
360 2.1577 -0.00000
361 2.2216 -0.00000
362 2.7293 -0.00000
363 2.9685 -0.00000
364 3.0673 -0.00000
365 3.0797 -0.00000
366 3.1272 -0.00000
367 3.2174 -0.00000
368 3.2426 -0.00000
369 3.2771 -0.00000
370 3.3607 -0.00000
371 3.3755 -0.00000
372 3.4150 -0.00000
373 3.4391 -0.00000
374 3.5298 -0.00000
375 3.5993 -0.00000
376 3.6046 -0.00000
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378 3.6753 -0.00000
379 3.7459 -0.00000
380 3.8391 -0.00000
381 3.8779 -0.00000
382 4.0559 -0.00000
383 4.1249 -0.00000
384 4.2311 -0.00000
385 4.4565 -0.00000
386 4.6174 -0.00000
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391 4.7828 -0.00000
392 4.8137 -0.00000
393 4.8522 -0.00000
394 4.8827 -0.00000
395 4.9290 -0.00000
396 4.9963 0.00000
397 5.0185 0.00000
398 5.0405 0.00000
399 5.0630 0.00000
400 5.0899 0.00000
401 5.1089 0.00000
402 5.1521 0.00000
403 5.1621 0.00000
404 5.1927 0.00000
405 5.2800 0.00000
406 5.3083 0.00000
407 5.4399 0.00000
408 5.4858 0.00000
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430 6.7416 0.00000
431 6.7737 0.00000
432 6.7889 0.00000
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438 6.9886 0.00000
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441 7.0757 0.00000
442 7.1013 0.00000
443 7.1554 0.00000
444 7.2032 0.00000
445 7.2122 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.572 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.563
total augmentation occupancy for first ion, spin component: 1
9.132 -4.362 -0.453 -0.026 -0.313 -0.106 -0.003 -0.070
-4.362 2.235 0.286 0.048 0.240 0.067 0.002 0.045
-0.453 0.286 1.886 -0.200 0.247 0.204 -0.039 0.035
-0.026 0.048 -0.200 1.396 0.208 -0.039 0.118 0.027
-0.313 0.240 0.247 0.208 1.531 0.035 0.027 0.131
-0.106 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.118 0.027 -0.007 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 904.81754 904.81754 904.81754
Ewald -3820.92496 45.21243 -3044.90025 -199.32969 2248.84078 1090.61569
Hartree 5980.15121 9618.16420 6481.05771 -320.18003 1144.79248 190.79258
E(xc) -2773.18496 -2775.10753 -2773.04180 0.98554 5.77616 4.84032
Local -10796.80553-18393.81732-12134.47442 546.14281 -3322.23947 -1202.73247
n-local -1260.77278 -1259.55798 -1258.71122 -8.07572 -0.24116 -5.08833
augment 136.99468 139.29085 140.72697 -0.37272 2.29519 0.25507
Kinetic 11612.24632 11708.40237 11670.68631 -17.96140 -79.13110 -74.84005
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4784846 -12.5954434 -13.8391428 1.2087905 0.0928889 3.8428090
in kB -11.5137552 -8.2971068 -9.1163797 0.7962772 0.0611895 2.5314072
external PRESSURE = -9.6424139 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.136E+02 -.763E+02 0.524E+02 0.148E+02 0.785E+02 -.355E+01 -.115E+01 -.224E+01 -.160E-03 -.152E-02 0.179E-03
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-----------------------------------------------------------------------------------------------
0.813E+01 0.458E+01 0.603E+02 -.695E-12 -.270E-12 0.117E-11 -.819E+01 -.463E+01 -.603E+02 0.155E-01 -.128E-01 -.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59708 5.99134 11.80749 0.006514 0.017479 0.003623
0.29453 6.68787 12.40237 -0.005678 -0.006660 0.000539
0.37998 7.96275 11.82511 -0.007463 -0.001752 -0.004300
12.76812 8.08020 10.79725 -0.009161 -0.020579 0.000544
1.30465 8.90502 12.25877 -0.001645 -0.006312 -0.006285
2.12269 8.48565 13.30052 0.002649 -0.006236 -0.002166
2.05071 7.20155 0.45621 0.004013 -0.003509 0.005201
1.13916 6.25134 0.01434 -0.007344 -0.009519 -0.008108
2.90606 7.16870 1.66943 0.000088 -0.006899 -0.002796
3.02055 9.31351 0.73464 -0.001490 -0.006612 -0.003437
3.66694 9.06189 3.09590 0.001051 0.009566 0.005019
4.59747 10.08868 3.23443 0.002525 0.003327 0.006608
4.67747 10.80381 4.42976 0.016155 0.012104 -0.004053
3.82152 10.46921 5.47654 -0.005637 -0.006869 0.011590
2.89196 9.43052 5.34499 -0.011500 -0.005576 0.001151
2.81471 8.72744 4.15747 -0.017245 -0.021277 -0.012189
4.46516 12.27093 6.98581 0.003535 0.003105 0.012403
5.85359 12.37099 7.01335 -0.020577 0.007112 0.000273
6.43547 0.03152 7.58140 -0.001656 0.001981 0.005626
5.62465 1.04013 8.10351 0.007700 0.003099 0.006509
4.23179 0.94754 8.03020 0.014550 0.002740 0.008662
3.65717 13.29448 7.46645 0.008392 0.005653 -0.002067
7.18246 2.06438 9.79386 -0.009037 0.015130 -0.004014
7.30023 3.43335 10.36400 0.001234 0.007167 0.000358
6.33847 4.24589 9.75563 -0.001620 0.001913 -0.003239
5.65130 3.44887 8.71841 0.014486 -0.010892 0.001476
6.13196 5.57552 10.10798 -0.004427 0.010141 -0.003013
7.00701 6.05879 11.07210 -0.007907 -0.005128 -0.004266
7.98867 5.25397 11.65570 -0.001058 0.001026 0.001893
8.16069 3.91045 11.34599 -0.001963 -0.009026 -0.000133
8.84388 6.10840 12.50495 -0.017176 0.021707 -0.003626
7.19983 7.45139 11.55419 0.011855 -0.011817 0.008250
9.26166 8.56515 12.49164 0.008636 0.001290 -0.000637
10.26966 8.50420 0.05656 -0.001913 0.005982 -0.006117
11.26223 9.47380 0.08130 -0.001992 0.026158 -0.016738
11.22758 10.52709 12.57485 0.011166 0.000811 -0.018251
10.18745 10.63418 11.65321 -0.002953 -0.007051 0.001793
9.20512 9.65149 11.60371 0.003712 -0.015956 0.003966
12.58264 11.97231 0.40925 0.024290 0.013639 -0.015680
0.45240 12.10385 0.78032 0.012244 -0.004413 0.006445
0.77107 12.50319 2.08308 0.012266 -0.008644 -0.018285
13.21107 12.80277 2.97206 0.005700 -0.004246 -0.018334
11.87631 12.77954 2.54818 -0.008120 -0.003319 -0.012108
11.55623 12.34999 1.27764 -0.013483 -0.012341 -0.022086
12.56320 12.31453 5.25917 -0.000142 -0.001381 0.003048
12.61461 13.02997 6.53593 0.001955 0.007025 0.005668
0.19689 0.48068 6.47042 0.003950 0.002703 0.006324
0.67996 0.53300 5.04878 0.001846 0.001772 0.018280
0.61558 1.17380 7.60147 0.010312 0.004302 -0.001918
13.31506 0.96798 8.74748 0.014290 -0.001052 -0.020153
12.15159 0.20395 8.72181 0.013188 0.000539 -0.019929
11.78689 12.88964 7.63645 -0.012609 -0.015983 -0.003787
11.45646 0.30815 10.01279 -0.004488 -0.002379 -0.010004
0.04555 1.49258 10.15861 0.014353 0.005029 -0.001398
11.92346 1.47283 12.16387 -0.009053 0.004313 0.014236
10.57322 1.48597 12.55576 -0.004939 0.004686 0.022707
10.20905 1.93186 0.42028 -0.007418 -0.000747 -0.001380
11.18368 2.39738 1.30376 0.010929 -0.002473 0.017875
12.52939 2.36589 0.93383 0.008760 0.001086 -0.003527
12.90082 1.89384 13.08331 0.008567 -0.005254 -0.004127
9.78695 3.38753 3.05199 -0.011057 0.010413 0.009642
8.84148 4.02857 2.24361 0.025556 -0.021405 0.037570
7.77376 4.70768 2.83383 -0.005813 0.002646 0.001898
7.64247 4.74947 4.21955 0.008909 -0.012481 -0.007223
8.58386 4.09206 5.02428 -0.008432 0.006537 -0.018959
9.64569 3.40908 4.44686 -0.017110 0.008632 0.003902
5.40872 5.37651 5.37542 -0.015055 -0.018168 -0.012939
5.13325 6.51821 6.31954 -0.007447 0.014730 0.012315
6.24304 7.37228 6.30997 -0.012551 0.010700 0.010070
7.18670 6.88246 5.28427 0.008577 0.001271 -0.011764
6.39051 8.45213 7.17653 0.006130 0.009823 0.007188
5.32105 8.65924 8.03548 -0.001311 -0.006840 -0.006326
4.16661 7.87495 7.99503 0.004230 -0.006847 -0.004965
4.04041 6.77145 7.14820 -0.014000 -0.001399 0.005408
3.16415 8.50003 8.90269 -0.004753 -0.002674 0.000063
5.12248 9.75933 9.00786 0.008466 0.004359 0.000751
3.06002 10.79089 9.97010 -0.005476 0.005793 0.007317
1.69682 10.94455 9.69552 0.001693 0.009808 0.009316
1.02778 12.11364 10.04604 0.002702 0.015262 0.008311
1.73204 13.19329 10.58713 0.006955 0.000826 0.007912
3.06271 12.99891 10.97265 -0.001834 -0.003275 0.001160
3.71946 11.80134 10.69100 -0.008156 0.005737 0.006307
1.49249 3.64443 10.00971 0.033415 -0.005219 0.026048
0.09326 3.06578 10.16454 0.015460 0.019521 -0.052016
12.56951 3.59197 9.17635 -0.020837 -0.014568 0.014225
12.96625 4.30573 8.09788 -0.004946 -0.002487 0.010895
0.90379 4.53245 7.81969 0.004286 0.014251 -0.024539
1.86067 4.18770 8.71085 -0.015381 -0.018423 0.026084
11.07505 5.86604 7.89131 -0.019017 -0.012078 0.014076
10.87115 6.99661 6.98200 0.000672 -0.005833 0.006128
11.51678 6.71483 5.76950 0.007059 -0.004116 -0.017893
12.30229 5.46970 5.95286 -0.033518 0.025367 0.011230
11.39348 7.54182 4.65608 0.000742 -0.011952 0.005025
10.63549 8.68660 4.87462 -0.007225 0.014349 -0.003885
10.11311 9.01619 6.12730 -0.003176 -0.001372 -0.000584
10.18821 8.17820 7.22694 0.002547 -0.001010 -0.003834
9.33625 10.26296 6.00502 -0.017303 0.027770 0.024022
10.10149 9.67134 3.89873 -0.006037 0.011763 -0.027415
8.61826 11.69777 4.12510 -0.006010 0.004170 0.013169
7.81967 11.58492 2.98309 0.005751 -0.006096 0.007937
7.02350 12.65480 2.57557 0.004730 0.029205 0.019964
7.02960 0.37007 3.32464 0.017807 -0.007733 0.015273
7.87370 0.49635 4.43302 0.015432 -0.013014 0.006671
8.66931 12.90734 4.82971 -0.008118 -0.007280 -0.007906
5.58096 1.73015 1.93711 -0.015125 0.018311 0.022444
4.39341 2.45803 2.04425 -0.020028 0.009586 -0.008257
3.75216 2.86938 0.87869 -0.007780 0.007763 0.001023
4.27686 2.54977 13.02609 0.004896 -0.003353 0.016811
5.46105 1.81866 12.94422 -0.000453 -0.001996 0.003279
6.13248 1.41675 0.69412 0.027188 -0.023758 -0.018111
12.05399 6.88518 10.89416 0.002371 -0.003561 0.009897
3.41188 8.48456 1.82234 -0.011800 0.009232 0.007870
6.18729 2.15061 8.78604 -0.006109 0.004980 -0.002654
8.40286 7.44441 12.30396 -0.004546 0.009438 -0.000037
13.39605 13.01156 4.36667 0.002099 -0.001762 -0.010836
12.28192 1.05118 10.85447 0.002798 0.010791 0.008527
6.71881 5.62941 4.86921 -0.011998 0.015815 0.003491
3.76493 9.66641 9.44166 0.000916 -0.012957 -0.004730
12.04392 5.03375 7.29599 0.028447 -0.021869 -0.007950
9.31203 10.57960 4.64387 0.002271 -0.005325 0.000150
3.78323 11.09580 6.69629 0.004663 0.006905 -0.008877
12.17415 4.86928 12.05373 -0.018110 -0.023938 0.003126
12.52423 8.98546 10.01180 0.008751 -0.003004 0.003583
3.10379 6.24087 2.43899 -0.004065 -0.009830 -0.008159
3.32090 10.48864 0.59800 0.017723 0.016734 0.001526
12.25793 11.47026 12.56005 -0.013308 -0.007876 -0.002283
7.76442 1.04980 10.13548 0.015584 -0.028113 0.013129
4.79203 3.82157 7.93114 0.003107 0.016820 0.006316
9.76684 5.74983 13.21813 0.014814 -0.015524 0.012655
6.48671 8.42048 11.34270 -0.019492 0.030590 -0.007122
10.93720 2.77546 2.61333 0.000746 -0.003119 0.002016
11.95245 11.28193 5.01799 0.001760 -0.016356 -0.010062
1.50668 1.27149 4.54558 0.016423 0.007540 -0.012032
10.34650 13.31552 10.26073 -0.010699 0.000218 0.007027
2.25461 3.71859 10.98066 -0.011202 0.007878 -0.034102
1.23244 1.01098 10.79444 -0.004107 -0.012039 -0.003992
4.71069 4.42654 5.08706 -0.004404 0.009451 0.004131
8.18326 7.43868 4.84333 -0.009160 0.001385 0.004501
2.02406 8.10110 9.11119 -0.002349 -0.005209 0.002835
5.93396 10.60145 9.34535 -0.004503 -0.008702 -0.002370
6.20013 1.44072 3.13945 0.000118 0.009956 -0.006669
10.51811 5.65279 8.96719 -0.006658 0.004169 -0.002929
13.05291 4.91015 5.17433 0.045400 -0.038972 -0.046713
8.77961 10.87848 6.91136 -0.002950 0.000987 0.003213
10.24039 9.69337 2.69044 0.007087 -0.007176 0.028923
1.34321 9.91332 11.85306 0.005360 0.000254 0.004485
1.04552 5.26518 0.46976 -0.005595 -0.001307 -0.003429
5.23152 10.35758 2.39261 0.013369 0.003443 0.005564
5.38406 11.62607 4.52562 -0.001003 -0.002532 -0.001405
2.21216 9.21663 6.17099 0.007663 0.004129 -0.020403
2.07342 7.93750 4.03869 0.000382 0.002018 0.008379
6.49523 11.56369 6.66845 0.005934 -0.005293 0.005863
7.51875 0.08900 7.67020 0.006974 0.001389 0.001228
3.60991 1.73106 8.45647 -0.001219 0.000533 -0.004567
2.58021 13.15022 7.45939 -0.009005 0.000296 0.006578
5.36833 6.19230 9.63641 0.011319 0.003216 0.006378
8.94090 3.30365 11.80520 0.001361 -0.003406 0.005580
10.29252 7.69537 0.77810 -0.002528 -0.002780 0.007192
12.03792 9.43075 0.84418 0.009786 0.000225 -0.009426
10.14193 11.48537 10.97770 0.004950 0.004831 -0.021930
8.39995 9.74086 10.87574 -0.003768 -0.000923 -0.005349
1.24912 11.83998 0.08481 -0.009562 0.004279 -0.002006
1.81041 12.53597 2.40983 0.024378 -0.006416 -0.025142
11.08237 13.07052 3.23556 -0.004555 0.002222 -0.016502
10.51606 12.27548 0.96228 0.021494 0.007575 -0.003187
1.47954 1.83674 7.57010 -0.013647 -0.013229 0.003381
10.92380 12.22148 7.66928 0.017628 0.011013 -0.006835
9.80986 1.11319 11.87540 -0.008289 0.000158 0.013681
9.16145 1.89384 0.71738 0.007016 -0.001079 0.004505
13.28661 2.68731 1.65115 -0.011600 -0.004882 -0.002370
0.48610 1.85385 12.82159 0.011222 0.000849 0.023635
8.97547 4.06547 1.16628 0.003167 0.000989 -0.000734
7.05763 5.24315 2.20974 -0.017322 0.007251 -0.010812
8.49186 4.14233 6.11143 -0.009887 0.002097 0.005536
10.39613 2.90482 5.05669 0.008056 -0.001336 0.018055
7.26471 9.10342 7.18537 -0.012537 -0.008216 -0.000575
3.14496 6.15399 7.13086 0.001363 0.003515 -0.002983
1.12236 10.14265 9.23985 -0.006892 -0.006800 -0.007283
13.42919 12.13671 9.88654 -0.004188 -0.000473 -0.002963
3.59237 0.33237 11.48474 -0.009175 -0.008210 -0.001435
4.75966 11.68211 10.98075 0.000482 0.000161 0.007616
13.23338 3.36577 11.17364 -0.004610 0.005916 0.015894
11.51304 3.42349 9.37891 -0.010916 -0.000649 0.004627
1.17535 5.01372 6.87954 -0.001139 -0.009665 0.002498
2.91325 4.40305 8.53216 -0.001165 -0.001391 -0.002659
11.82600 7.29364 3.68641 0.001467 -0.002844 -0.000839
9.73597 8.42077 8.18867 -0.002456 0.003528 0.005328
7.79585 10.64668 2.42998 0.001558 -0.010656 -0.002091
6.36638 12.54068 1.71535 -0.010188 -0.000876 -0.007720
7.86110 1.43257 4.98632 -0.001008 0.015477 0.006743
9.30262 12.99907 5.71016 -0.004955 0.005217 -0.009375
4.00617 2.70482 3.03398 0.001654 0.004137 -0.005975
2.83298 3.45205 0.95527 -0.002696 0.005449 0.003987
5.87897 1.54089 11.97657 -0.001942 -0.002333 0.001396
7.06876 0.86644 0.61805 0.015061 -0.006971 -0.007657
11.26754 6.63253 10.28679 0.007822 0.001094 0.011052
3.75901 2.87431 12.12682 -0.023709 0.009542 -0.013662
-----------------------------------------------------------------------------------
total drift: -0.045618 -0.057333 0.004521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4267160900 eV
energy without entropy= -1428.4737726088 energy(sigma->0) = -1428.44240160
d Force = 0.3064808E-03[ 0.517E-04, 0.561E-03] d Energy = 0.3568551E-03-0.504E-04
d Force = 0.9494301E+00[ 0.949E+00, 0.950E+00] d Ewald = 0.9494309E+00-0.789E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.5702165E-03 (-0.1698584E-01)
number of electron 692.0000044 magnetization
augmentation part 29.5252497 magnetization
free energy = -0.142842728650E+04 energy without entropy= -0.142847427683E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.2864654E-03 (-0.3723548E-03)
number of electron 692.0000044 magnetization
augmentation part 29.5260260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
0.9536
free energy = -0.142842757297E+04 energy without entropy= -0.142847455340E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1797229E-04 (-0.1109334E-04)
number of electron 692.0000044 magnetization
augmentation part 29.5255463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
0.9812 1.8924
free energy = -0.142842755499E+04 energy without entropy= -0.142847456484E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) :-0.4236790E-06 (-0.5300712E-05)
number of electron 692.0000044 magnetization
augmentation part 29.5255463 magnetization
free energy = -0.142842755542E+04 energy without entropy= -0.142847449010E+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 -57.1043 2 -55.1905 3 -55.2099 4 -57.1281 5 -55.0497
6 -55.2555 7 -55.2721 8 -55.1571 9 -57.1935 10 -57.2170
11 -55.3079 12 -54.3912 13 -54.2745 14 -55.8252 15 -54.3321
16 -54.4462 17 -55.6362 18 -54.2210 19 -54.3161 20 -55.3620
21 -54.3719 22 -54.2091 23 -57.3831 24 -55.4923 25 -55.4889
26 -57.4265 27 -55.3916 28 -55.4980 29 -55.4633 30 -55.3112
31 -57.3583 32 -57.4057 33 -55.2706 34 -54.0725 35 -54.0272
36 -55.3794 37 -53.8283 38 -54.0961 39 -55.5276 40 -54.0936
41 -54.2561 42 -55.1972 43 -54.2243 44 -54.0840 45 -57.2622
46 -55.2892 47 -55.3686 48 -57.2539 49 -55.2387 50 -55.4405
51 -55.2088 52 -55.1582 53 -56.9017 54 -57.4509 55 -55.3221
56 -54.1587 57 -54.2508 58 -55.6561 59 -54.1362 60 -54.2275
61 -55.9352 62 -54.3456 63 -54.5181 64 -55.3589 65 -54.6281
66 -54.4668 67 -57.1749 68 -55.3535 69 -55.3566 70 -57.2437
71 -55.1974 72 -55.3004 73 -55.3461 74 -55.2763 75 -57.2891
76 -57.1387 77 -55.2746 78 -54.1376 79 -54.1905 80 -55.7162
81 -54.0989 82 -54.1502 83 -56.4126 84 -54.9858 85 -54.9818
86 -55.9993 87 -55.1432 88 -54.5832 89 -57.8317 90 -55.5601
91 -55.5635 92 -57.6735 93 -55.3714 94 -55.4001 95 -55.3808
96 -55.3627 97 -57.3042 98 -57.2482 99 -55.3960 100 -54.4961
101 -54.3829 102 -55.8103 103 -54.2631 104 -54.4745 105 -55.4026
106 -53.7327 107 -53.7974 108 -53.5935 109 -53.9281 110 -53.9901
111 -70.2284 112 -70.5687 113 -70.8699 114 -70.8282 115 -70.6481
116 -70.5357 117 -70.5564 118 -70.6605 119 -71.1479 120 -70.7545
121 -77.2311 122 -75.7996 123 -75.7739 124 -75.8973 125 -75.9592
126 -76.8099 127 -76.0561 128 -76.1521 129 -76.1035 130 -76.1113
131 -77.2710 132 -76.0472 133 -75.8932 134 -75.4917 135 -75.7172
136 -77.1591 137 -75.8057 138 -75.9817 139 -75.9778 140 -75.8488
141 -77.0754 142 -76.6568 143 -76.3978 144 -76.0196 145 -75.9403
146 -37.9161 147 -38.0639 148 -37.5795 149 -37.5930 150 -37.7168
151 -37.7273 152 -37.4461 153 -37.4691 154 -37.7148 155 -37.6165
156 -38.3703 157 -38.1775 158 -37.2411 159 -37.3708 160 -36.9134
161 -37.2393 162 -37.2911 163 -37.3789 164 -37.5381 165 -37.3947
166 -38.2495 167 -38.0833 168 -37.2056 169 -37.6810 170 -37.3727
171 -37.4004 172 -37.5881 173 -37.6908 174 -38.0014 175 -37.8332
176 -38.1390 177 -38.2287 178 -37.2381 179 -37.6421 180 -37.3317
181 -37.1651 182 -37.8315 183 -38.0692 184 -38.1450 185 -37.7050
186 -38.2931 187 -38.3283 188 -37.6610 189 -37.6988 190 -37.5552
191 -37.7744 192 -36.8307 193 -36.9911 194 -37.2945 195 -37.5302
196 -39.8134 197 -36.7675
E-fermi : -0.3341 XC(G=0): -7.3923 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9534 2.00000
2 -22.6473 2.00000
3 -22.6441 2.00000
4 -22.6176 2.00000
5 -22.5903 2.00000
6 -22.5367 2.00000
7 -22.5162 2.00000
8 -22.4946 2.00000
9 -22.4220 2.00000
10 -22.4041 2.00000
11 -22.3632 2.00000
12 -22.3568 2.00000
13 -22.3164 2.00000
14 -22.2472 2.00000
15 -22.1811 2.00000
16 -22.0620 2.00000
17 -22.0441 2.00000
18 -21.9328 2.00000
19 -21.8828 2.00000
20 -21.8497 2.00000
21 -21.8449 2.00000
22 -21.8167 2.00000
23 -21.7640 2.00000
24 -21.6970 2.00000
25 -21.4533 2.00000
26 -20.2436 2.00000
27 -19.9182 2.00000
28 -19.8513 2.00000
29 -19.8373 2.00000
30 -19.7572 2.00000
31 -19.7202 2.00000
32 -19.6934 2.00000
33 -19.6682 2.00000
34 -19.6229 2.00000
35 -19.3403 2.00000
36 -18.1278 2.00000
37 -18.0659 2.00000
38 -17.9477 2.00000
39 -17.9000 2.00000
40 -17.7101 2.00000
41 -17.2439 2.00000
42 -17.0979 2.00000
43 -17.0791 2.00000
44 -16.9342 2.00000
45 -16.8639 2.00000
46 -16.8105 2.00000
47 -16.7286 2.00000
48 -16.6514 2.00000
49 -16.5511 2.00000
50 -16.3525 2.00000
51 -15.9808 2.00000
52 -15.9155 2.00000
53 -15.8239 2.00000
54 -15.7151 2.00000
55 -15.5800 2.00000
56 -15.3307 2.00000
57 -15.2401 2.00000
58 -15.2160 2.00000
59 -15.0365 2.00000
60 -14.9695 2.00000
61 -14.9529 2.00000
62 -14.7415 2.00000
63 -14.7078 2.00000
64 -14.6817 2.00000
65 -14.3853 2.00000
66 -14.2912 2.00000
67 -14.2584 2.00000
68 -14.1845 2.00000
69 -14.1550 2.00000
70 -14.1342 2.00000
71 -14.0453 2.00000
72 -13.9991 2.00000
73 -13.9495 2.00000
74 -13.9328 2.00000
75 -13.8817 2.00000
76 -13.8238 2.00000
77 -13.6648 2.00000
78 -13.5895 2.00000
79 -13.4435 2.00000
80 -13.3338 2.00000
81 -13.0036 2.00000
82 -12.8766 2.00000
83 -12.8477 2.00000
84 -12.7521 2.00000
85 -12.6193 2.00000
86 -12.5293 2.00000
87 -12.5172 2.00000
88 -12.4600 2.00000
89 -12.4054 2.00000
90 -12.2439 2.00000
91 -12.1334 2.00000
92 -11.9666 2.00000
93 -11.9330 2.00000
94 -11.7023 2.00000
95 -11.6739 2.00000
96 -11.5783 2.00000
97 -11.4206 2.00000
98 -11.4053 2.00000
99 -11.2726 2.00000
100 -11.1748 2.00000
101 -11.1409 2.00000
102 -11.0254 2.00000
103 -11.0007 2.00000
104 -10.9584 2.00000
105 -10.9364 2.00000
106 -10.8621 2.00000
107 -10.7973 2.00000
108 -10.6479 2.00000
109 -10.6095 2.00000
110 -10.5224 2.00000
111 -10.5016 2.00000
112 -10.4890 2.00000
113 -10.3747 2.00000
114 -10.3337 2.00000
115 -10.2929 2.00000
116 -10.2309 2.00000
117 -10.2217 2.00000
118 -10.1578 2.00000
119 -10.1390 2.00000
120 -10.0599 2.00000
121 -10.0074 2.00000
122 -9.9624 2.00000
123 -9.8728 2.00000
124 -9.7527 2.00000
125 -9.6668 2.00000
126 -9.5262 2.00000
127 -9.4232 2.00000
128 -9.3769 2.00000
129 -9.2768 2.00000
130 -9.1690 2.00000
131 -9.1351 2.00000
132 -9.0733 2.00000
133 -9.0542 2.00000
134 -9.0011 2.00000
135 -8.9075 2.00000
136 -8.8145 2.00000
137 -8.7763 2.00000
138 -8.7562 2.00000
139 -8.7358 2.00000
140 -8.6615 2.00000
141 -8.6520 2.00000
142 -8.4230 2.00000
143 -8.3583 2.00000
144 -8.3034 2.00000
145 -8.2393 2.00000
146 -8.1000 2.00000
147 -8.0651 2.00000
148 -8.0401 2.00000
149 -7.9729 2.00000
150 -7.8676 2.00000
151 -7.8234 2.00000
152 -7.8070 2.00000
153 -7.7574 2.00000
154 -7.7487 2.00000
155 -7.6769 2.00000
156 -7.6336 2.00000
157 -7.5888 2.00000
158 -7.5320 2.00000
159 -7.4890 2.00000
160 -7.3840 2.00000
161 -7.3461 2.00000
162 -7.3016 2.00000
163 -7.2557 2.00000
164 -7.1694 2.00000
165 -7.1527 2.00000
166 -7.1135 2.00000
167 -7.1008 2.00000
168 -7.0772 2.00000
169 -7.0755 2.00000
170 -7.0621 2.00000
171 -7.0085 2.00000
172 -6.9872 2.00000
173 -6.9773 2.00000
174 -6.9648 2.00000
175 -6.9205 2.00000
176 -6.8880 2.00000
177 -6.8696 2.00000
178 -6.8474 2.00000
179 -6.8120 2.00000
180 -6.7792 2.00000
181 -6.7665 2.00000
182 -6.7526 2.00000
183 -6.7031 2.00000
184 -6.6954 2.00000
185 -6.6424 2.00000
186 -6.6394 2.00000
187 -6.6161 2.00000
188 -6.5922 2.00000
189 -6.5423 2.00000
190 -6.5292 2.00000
191 -6.4751 2.00000
192 -6.4331 2.00000
193 -6.4134 2.00000
194 -6.3907 2.00000
195 -6.3530 2.00000
196 -6.3332 2.00000
197 -6.3302 2.00000
198 -6.3112 2.00000
199 -6.2913 2.00000
200 -6.2459 2.00000
201 -6.2281 2.00000
202 -6.1836 2.00000
203 -6.1497 2.00000
204 -6.1344 2.00000
205 -6.1022 2.00000
206 -6.0789 2.00000
207 -6.0640 2.00000
208 -6.0537 2.00000
209 -6.0085 2.00000
210 -5.9882 2.00000
211 -5.9618 2.00000
212 -5.9502 2.00000
213 -5.9056 2.00000
214 -5.8982 2.00000
215 -5.8727 2.00000
216 -5.8627 2.00000
217 -5.8442 2.00000
218 -5.8200 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3821.11738 44.27701 -3045.85314 -199.82476 2247.70409 1091.08721
Hartree 5979.64539 9617.50717 6480.13974 -320.84424 1144.27611 190.81729
E(xc) -2773.17263 -2775.09744 -2773.02836 0.98579 5.77422 4.84172
Local -10796.08200-18392.33903-12132.57095 547.37667 -3320.70189 -1203.08639
n-local -1260.76275 -1259.54509 -1258.69119 -8.08654 -0.24153 -5.08097
augment 136.99157 139.29181 140.72073 -0.37254 2.29641 0.25283
Kinetic 11612.21238 11708.42758 11670.47851 -17.96406 -79.08506 -74.93946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4678781 -12.6604575 -13.9871077 1.2703122 0.0223634 3.8922297
in kB -11.5067683 -8.3399340 -9.2138499 0.8368039 0.0147317 2.5639626
external PRESSURE = -9.6868508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.338E+02 -.271E+02 0.651E+02 0.353E+02 0.296E+02 -.703E+02 -.152E+01 -.250E+01 0.514E+01 0.360E-03 -.123E-03 -.165E-03
-.410E+02 -.186E+02 0.139E+02 0.468E+02 0.197E+02 -.148E+02 -.576E+01 -.110E+01 0.985E+00 0.741E-04 -.116E-03 0.524E-04
-.407E+02 0.215E+02 0.631E+02 0.430E+02 -.229E+02 -.684E+02 -.232E+01 0.134E+01 0.526E+01 0.153E-03 -.235E-03 0.726E-04
0.245E+02 -.177E+02 -.566E+02 -.269E+02 0.191E+02 0.618E+02 0.241E+01 -.137E+01 -.522E+01 -.208E-03 0.276E-03 -.884E-04
0.230E+02 0.496E+02 0.547E+02 -.231E+02 -.547E+02 -.577E+02 0.687E-01 0.504E+01 0.301E+01 -.340E-03 -.465E-04 0.441E-03
0.381E+02 0.214E+02 0.612E+02 -.417E+02 -.221E+02 -.658E+02 0.354E+01 0.624E+00 0.463E+01 -.320E-03 0.765E-03 0.478E-03
-.381E+00 -.461E+02 -.370E+02 0.283E+00 0.511E+02 0.400E+02 0.985E-01 -.507E+01 -.295E+01 -.984E-03 -.484E-03 -.103E-02
-.277E+02 -.337E+02 -.466E+02 0.310E+02 0.342E+02 0.514E+02 -.335E+01 -.477E+00 -.476E+01 -.641E-03 -.209E-03 -.589E-04
0.379E+02 -.158E+02 -.444E+02 -.400E+02 0.171E+02 0.498E+02 0.208E+01 -.136E+01 -.535E+01 0.944E-03 -.471E-03 -.200E-03
0.439E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.185E+02 0.483E+01 -.310E+01 -.424E+00 0.632E-03 -.937E-04 0.438E-05
-.143E+02 0.260E+02 0.245E+02 0.165E+02 -.276E+02 -.295E+02 -.221E+01 0.151E+01 0.507E+01 -.263E-03 0.116E-03 0.263E-03
-.399E+02 0.358E+02 0.207E+02 0.449E+02 -.387E+02 -.212E+02 -.495E+01 0.293E+01 0.465E+00 -.766E-03 0.387E-03 0.103E-02
0.562E+02 0.224E+01 0.314E+02 -.618E+02 -.408E+01 -.356E+02 0.560E+01 0.184E+01 0.429E+01 0.475E-03 0.232E-03 0.244E-03
0.903E+01 -.181E+02 0.176E+02 -.120E+02 0.199E+02 -.224E+02 0.290E+01 -.183E+01 0.486E+01 0.369E-03 -.177E-03 0.603E-03
-----------------------------------------------------------------------------------------------
0.810E+01 0.467E+01 0.604E+02 0.130E-12 0.405E-12 0.885E-12 -.816E+01 -.470E+01 -.604E+02 0.867E-02 -.181E-01 -.684E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59658 5.99135 11.80760 0.001068 -0.012312 0.012865
0.29421 6.68764 12.40248 -0.004345 -0.004029 -0.000965
0.37962 7.96241 11.82501 -0.001271 0.004307 -0.001433
12.76753 8.07985 10.79696 0.002987 -0.015920 0.008447
1.30473 8.90452 12.25876 -0.008841 -0.009106 -0.011821
2.12320 8.48529 13.30024 0.000155 -0.006281 -0.003751
2.05140 7.20129 0.45608 -0.008935 -0.013880 -0.005026
1.13930 6.25128 0.01426 -0.005635 -0.003869 -0.007896
2.90636 7.16832 1.66938 0.002761 -0.000682 -0.003101
3.02091 9.31320 0.73427 0.004990 0.010280 -0.000393
3.66705 9.06157 3.09593 -0.004158 0.009444 0.009957
4.59754 10.08842 3.23488 0.009301 0.006999 -0.001603
4.67774 10.80390 4.43003 0.000434 -0.000615 0.001114
3.82151 10.46926 5.47688 0.002743 -0.002058 0.003810
2.89196 9.43074 5.34507 -0.006802 -0.010335 -0.014066
2.81449 8.72724 4.15753 -0.001156 -0.004745 -0.010155
4.46509 12.27107 6.98610 0.000529 0.001993 0.012183
5.85334 12.37122 7.01371 -0.004734 -0.003385 -0.004340
6.43545 0.03168 7.58168 0.000797 -0.001270 0.001953
5.62473 1.04038 8.10348 0.011397 0.003518 0.009694
4.23196 0.94769 8.03037 0.011350 0.002091 0.006348
3.65725 13.29461 7.46675 0.001106 0.007218 -0.001384
7.18255 2.06464 9.79399 0.004682 -0.012253 0.003669
7.30043 3.43356 10.36419 -0.004433 0.002799 -0.005830
6.33876 4.24603 9.75564 -0.005221 0.009774 -0.003607
5.65155 3.44900 8.71836 0.013257 -0.007405 0.001854
6.13210 5.57582 10.10803 -0.001138 -0.005784 -0.005599
7.00688 6.05893 11.07225 -0.002103 -0.001534 0.001607
7.98856 5.25426 11.65608 -0.001301 -0.007782 -0.001369
8.16060 3.91057 11.34624 0.001541 0.001995 0.006896
8.84385 6.10872 12.50523 -0.005680 0.014367 0.006707
7.19978 7.45141 11.55432 -0.002767 0.013106 0.004069
9.26164 8.56528 12.49155 0.004797 -0.005292 -0.000015
10.26964 8.50439 0.05618 0.008536 0.015986 -0.002480
11.26244 9.47409 0.08050 -0.006294 0.016751 -0.013350
11.22792 10.52710 12.57385 0.010262 -0.001446 -0.015385
10.18756 10.63380 11.65247 -0.001320 -0.002888 0.000286
9.20523 9.65112 11.60339 0.007191 -0.007430 0.002763
12.58317 11.97241 0.40808 0.003453 0.012724 -0.013432
0.45258 12.10380 0.77925 0.017680 -0.007657 -0.002991
0.77138 12.50298 2.08172 0.023108 -0.003755 0.005252
13.21173 12.80264 2.97122 -0.004930 -0.004790 -0.021376
11.87678 12.77957 2.54699 -0.004809 -0.003699 -0.008171
11.55649 12.35004 1.27636 0.004343 -0.010024 -0.012656
12.56354 12.31422 5.25874 0.001229 -0.004670 -0.002495
12.61508 13.02986 6.53563 -0.009293 -0.001732 0.006483
0.19731 0.48043 6.47007 0.005834 0.008170 0.011328
0.68044 0.53287 5.04849 0.007627 0.005250 0.005341
0.61568 1.17362 7.60134 0.005869 0.000579 -0.001797
13.31515 0.96800 8.74743 0.019395 0.000296 -0.018144
12.15183 0.20409 8.72168 0.000085 -0.007532 -0.019362
11.78710 12.88961 7.63623 0.011567 0.001224 -0.006107
11.45632 0.30823 10.01272 -0.002932 0.002071 -0.003390
0.04569 1.49262 10.15879 0.009062 0.004940 -0.004140
11.92358 1.47276 12.16455 -0.010811 0.003655 0.011925
10.57340 1.48603 12.55682 -0.009725 -0.003352 -0.001029
10.20901 1.93188 0.42091 -0.002936 0.005830 0.015685
11.18374 2.39749 1.30439 0.008686 -0.002439 0.022209
12.52944 2.36589 0.93451 -0.001673 0.001564 -0.001058
12.90079 1.89370 13.08423 0.012676 -0.007663 -0.016969
9.78704 3.38762 3.05271 -0.001761 0.004806 0.014097
8.84178 4.02832 2.24448 0.016576 -0.012649 0.018248
7.77360 4.70758 2.83399 0.003546 -0.005063 -0.004316
7.64211 4.74926 4.21945 -0.008780 0.005146 -0.005445
8.58328 4.09232 5.02411 -0.004662 0.001138 -0.004948
9.64529 3.40940 4.44743 -0.008283 0.003227 0.003589
5.40819 5.37643 5.37503 -0.005190 -0.001782 -0.005841
5.13298 6.51841 6.31946 -0.012353 0.005768 0.008475
6.24275 7.37234 6.30991 -0.005654 0.012733 0.005802
7.18654 6.88263 5.28391 -0.009207 -0.006757 -0.002398
6.39030 8.45211 7.17655 -0.004865 0.003324 0.008718
5.32083 8.65906 8.03559 0.001480 0.000158 -0.002625
4.16644 7.87483 7.99520 0.000130 -0.006622 -0.003484
4.04016 6.77152 7.14820 -0.009300 0.000910 0.004336
3.16388 8.49976 8.90297 -0.001498 0.002440 0.001199
5.12225 9.75928 9.00816 0.004594 -0.003457 -0.003689
3.05987 10.79093 9.97054 -0.002954 -0.000114 0.003222
1.69679 10.94474 9.69574 -0.005577 0.005297 0.005350
1.02776 12.11392 10.04626 -0.001218 0.007027 0.004671
1.73192 13.19335 10.58750 0.002014 0.003802 0.006657
3.06245 12.99889 10.97292 -0.001005 -0.001342 0.002264
3.71916 11.80144 10.69141 -0.000806 -0.000498 0.005264
1.49278 3.64421 10.00990 0.020216 0.003077 0.005242
0.09368 3.06607 10.16417 0.000960 0.009176 -0.013422
12.56939 3.59193 9.17676 -0.017499 -0.007152 0.002662
12.96580 4.30560 8.09799 0.008778 -0.002358 0.004912
0.90359 4.53232 7.81954 -0.003449 0.005105 -0.007819
1.86033 4.18747 8.71096 0.000480 -0.012271 0.013061
11.07482 5.86552 7.89117 -0.009812 -0.010022 -0.005774
10.87131 6.99624 6.98210 0.001704 -0.001962 -0.006962
11.51682 6.71470 5.76912 -0.001075 -0.004789 0.005121
12.30200 5.46982 5.95222 0.006297 -0.009933 -0.014437
11.39332 7.54190 4.65631 -0.002775 0.000848 -0.009674
10.63542 8.68696 4.87467 -0.003884 0.003504 0.003631
10.11320 9.01614 6.12771 -0.005650 0.008723 -0.019086
10.18840 8.17784 7.22680 0.000858 -0.003544 0.010917
9.33602 10.26310 6.00580 -0.004089 0.014199 0.005506
10.10151 9.67153 3.89851 -0.010446 0.013535 0.002061
8.61836 11.69781 4.12549 -0.007691 -0.009311 0.006358
7.81976 11.58495 2.98354 -0.003622 0.007355 0.001472
7.02364 12.65534 2.57621 0.001535 0.012611 0.007203
7.02973 0.37061 3.32502 0.015843 -0.014403 0.010848
7.87392 0.49632 4.43326 0.009050 0.005567 0.008993
8.66920 12.90724 4.82961 -0.001239 -0.004409 0.000593
5.58077 1.73022 1.93720 -0.000137 0.010390 0.000964
4.39336 2.45821 2.04395 -0.013597 0.005388 0.002572
3.75204 2.86967 0.87886 -0.012223 0.009012 -0.012653
4.27653 2.54980 13.02633 0.002245 -0.000849 0.000272
5.46075 1.81869 12.94434 0.003577 -0.005540 -0.000554
6.13272 1.41654 0.69389 0.005202 -0.010948 -0.002148
12.05352 6.88509 10.89433 0.001838 -0.006311 0.010886
3.41212 8.48422 1.82215 -0.008778 0.016007 0.012349
6.18753 2.15083 8.78594 -0.003096 0.004343 0.000823
8.40265 7.44458 12.30428 -0.004303 0.008479 -0.000356
13.39648 13.01133 4.36612 0.002749 0.000075 -0.010432
12.28182 1.05128 10.85473 0.002964 0.011547 0.006449
6.71825 5.62975 4.86895 -0.005183 0.000781 -0.004056
3.76485 9.66615 9.44207 -0.005857 -0.007429 -0.002113
12.04389 5.03341 7.29556 0.023615 -0.018937 -0.011867
9.31205 10.57956 4.64432 -0.001318 0.001233 0.000395
3.78332 11.09589 6.69665 0.001809 0.004232 -0.009745
12.17349 4.86891 12.05373 -0.007540 0.004199 -0.002803
12.52390 8.98486 10.01120 0.007495 -0.001450 0.002129
3.10399 6.24078 2.43922 -0.004287 -0.013838 -0.006321
3.32128 10.48859 0.59770 0.012533 -0.002852 0.003485
12.25820 11.47025 12.55898 -0.009554 -0.006919 -0.006064
7.76446 1.04964 10.13600 -0.001415 0.001013 0.002488
4.79212 3.82165 7.93117 0.004986 0.016096 0.007243
9.76718 5.75016 13.21839 -0.001775 -0.009503 0.000424
6.48674 8.42097 11.34251 -0.003571 0.005997 -0.002243
10.93752 2.77566 2.61420 -0.002876 -0.003220 -0.004761
11.95309 11.28138 5.01728 0.005106 -0.006625 -0.004544
1.50720 1.27139 4.54493 0.005841 -0.001132 -0.002316
10.34625 13.31587 10.26084 -0.005231 0.000277 0.002692
2.25486 3.71893 10.98047 0.000733 0.005413 -0.015945
1.23209 1.01088 10.79509 -0.000384 -0.009034 -0.005135
4.71049 4.42639 5.08663 -0.010557 0.002818 0.002699
8.18310 7.43835 4.84296 0.003709 0.010686 0.000330
2.02372 8.10111 9.11156 -0.000863 -0.006472 0.001559
5.93348 10.60152 9.34563 0.001614 -0.004025 -0.001566
6.20007 1.44096 3.13938 0.000225 0.013896 0.001608
10.51773 5.65186 8.96658 -0.013830 0.002081 0.015071
13.05294 4.91012 5.17289 0.007767 -0.011515 -0.004350
8.77952 10.87848 6.91206 -0.008085 0.007114 0.009028
10.24035 9.69393 2.69045 0.008437 -0.007501 0.012919
1.34286 9.91278 11.85302 0.007054 0.002016 0.004548
1.04543 5.26530 0.46972 -0.005226 -0.005563 -0.001091
5.23186 10.35734 2.39302 0.009664 0.001707 0.009344
5.38388 11.62621 4.52609 0.005388 0.002302 -0.002967
2.21230 9.21728 6.17069 -0.002218 -0.000057 -0.008887
2.07345 7.93751 4.03886 -0.007416 -0.005288 0.007829
6.49501 11.56351 6.66879 0.000386 0.003092 0.009348
7.51878 0.08907 7.67035 0.005767 0.001080 0.001348
3.61020 1.73131 8.45636 -0.003680 0.002777 -0.002906
2.58017 13.15043 7.45975 -0.005524 0.000849 0.006771
5.36871 6.19239 9.63641 0.005280 0.008336 0.002732
8.94080 3.30398 11.80563 0.002284 -0.005135 0.005760
10.29262 7.69606 0.77808 -0.002802 -0.006326 0.009338
12.03824 9.43095 0.84325 0.009649 0.000444 -0.008903
10.14198 11.48490 10.97688 0.003858 0.004659 -0.023070
8.40007 9.74059 10.87575 -0.009301 -0.000985 -0.010571
1.24888 11.83961 0.08355 -0.004864 0.004411 -0.002947
1.81089 12.53570 2.40872 0.018149 -0.007330 -0.029381
11.08292 13.07062 3.23461 -0.003060 0.001015 -0.019154
10.51660 12.27543 0.96118 0.011988 0.007321 -0.006207
1.47945 1.83641 7.57025 -0.006736 -0.008070 0.002123
10.92449 12.22184 7.66908 0.001584 -0.001404 -0.006700
9.81001 1.11334 11.87617 -0.005230 0.001460 0.016987
9.16156 1.89405 0.71839 0.005050 -0.002178 0.002461
13.28607 2.68746 1.65200 -0.003854 -0.003400 0.001081
0.48598 1.85364 12.82249 0.014507 0.000938 0.023309
8.97594 4.06516 1.16702 0.002809 0.001050 0.003696
7.05776 5.24270 2.20954 -0.020083 0.009684 -0.013500
8.49101 4.14261 6.11110 -0.010319 0.002749 0.010528
10.39576 2.90533 5.05739 0.006942 -0.000881 0.019714
7.26421 9.10322 7.18547 -0.003698 -0.001829 -0.000752
3.14480 6.15420 7.13072 -0.002857 0.000285 -0.002926
1.12221 10.14284 9.23968 -0.002862 -0.001217 -0.003692
13.42915 12.13697 9.88647 -0.001944 -0.000288 -0.002276
3.59198 0.33230 11.48476 -0.005163 -0.003293 0.002368
4.75940 11.68214 10.98114 -0.000759 0.001028 0.007664
13.23380 3.36567 11.17419 0.000999 0.002153 -0.003481
11.51307 3.42320 9.37928 -0.013448 -0.001955 0.007183
1.17511 5.01335 6.87951 0.000459 -0.006705 -0.003377
2.91320 4.40276 8.53195 -0.010834 -0.002873 -0.001056
11.82547 7.29416 3.68640 0.003191 -0.004852 -0.001712
9.73628 8.42048 8.18865 -0.001998 0.002448 0.003654
7.79557 10.64709 2.42990 0.002333 -0.012499 -0.001055
6.36623 12.54118 1.71575 -0.002732 0.000072 0.001679
7.86158 1.43261 4.98673 -0.000226 0.011147 0.005192
9.30270 12.99876 5.70969 -0.001303 0.007544 -0.002235
4.00641 2.70495 3.03351 -0.002124 0.006544 0.002695
2.83294 3.45244 0.95514 -0.003509 0.005885 0.006300
5.87847 1.54092 11.97644 -0.003901 -0.001012 0.004785
7.06887 0.86651 0.61776 0.020976 -0.011010 -0.008270
11.26723 6.63251 10.28706 0.001550 -0.001980 0.006761
3.75853 2.87418 12.12657 -0.017151 0.005800 -0.000808
-----------------------------------------------------------------------------------
total drift: -0.045184 -0.051474 0.013837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4275554166 eV
energy without entropy= -1428.4744900997 energy(sigma->0) = -1428.44320031
d Force = 0.7871358E-03[ 0.499E-03, 0.108E-02] d Energy = 0.8393266E-03-0.522E-04
d Force = 0.2080758E+01[ 0.208E+01, 0.208E+01] d Ewald = 0.2080756E+01 0.122E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000839 1 .order -0.000787 -0.001075 -0.000499
(g-gl).g = 0.344E-02 g.g = 0.356E-02 gl.gl = 0.405E-02
g(Force) = 0.356E-02 g(Stress)= 0.000E+00 ortho = 0.204E-03
gamma = 0.85025
trial = 0.28814
opt step = 0.42635 (harmonic = 0.53741) maximal distance =0.00156875
next E = -1428.427681 (d E = -0.00096)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1418198E-03 (-0.3921067E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5249647 magnetization
free energy = -0.142842769681E+04 energy without entropy= -0.142847460930E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.6626861E-04 (-0.8694275E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5254150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9628
0.9628
free energy = -0.142842776308E+04 energy without entropy= -0.142847465549E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) : 0.4209272E-05 (-0.2362751E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5254150 magnetization
free energy = -0.142842775887E+04 energy without entropy= -0.142847466696E+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 -57.1045 2 -55.1904 3 -55.2096 4 -57.1286 5 -55.0492
6 -55.2558 7 -55.2724 8 -55.1572 9 -57.1942 10 -57.2167
11 -55.3080 12 -54.3911 13 -54.2747 14 -55.8253 15 -54.3318
16 -54.4465 17 -55.6366 18 -54.2212 19 -54.3163 20 -55.3625
21 -54.3721 22 -54.2096 23 -57.3826 24 -55.4926 25 -55.4890
26 -57.4265 27 -55.3917 28 -55.4982 29 -55.4632 30 -55.3113
31 -57.3580 32 -57.4054 33 -55.2704 34 -54.0721 35 -54.0264
36 -55.3788 37 -53.8283 38 -54.0959 39 -55.5268 40 -54.0934
41 -54.2561 42 -55.1963 43 -54.2233 44 -54.0828 45 -57.2617
46 -55.2891 47 -55.3686 48 -57.2538 49 -55.2387 50 -55.4403
51 -55.2088 52 -55.1579 53 -56.9011 54 -57.4509 55 -55.3218
56 -54.1582 57 -54.2507 58 -55.6560 59 -54.1363 60 -54.2275
61 -55.9351 62 -54.3452 63 -54.5182 64 -55.3593 65 -54.6281
66 -54.4672 67 -57.1752 68 -55.3534 69 -55.3566 70 -57.2439
71 -55.1972 72 -55.3002 73 -55.3460 74 -55.2763 75 -57.2895
76 -57.1385 77 -55.2750 78 -54.1379 79 -54.1907 80 -55.7167
81 -54.0992 82 -54.1506 83 -56.4132 84 -54.9857 85 -54.9814
86 -55.9991 87 -55.1428 88 -54.5825 89 -57.8318 90 -55.5600
91 -55.5638 92 -57.6728 93 -55.3710 94 -55.4000 95 -55.3808
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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 904.81754 904.81754 904.81754
Ewald -3821.20892 43.82835 -3046.31024 -200.06210 2247.15926 1091.31326
Hartree 5979.44437 9617.19121 6479.66060 -321.19282 1144.00499 190.82998
E(xc) -2773.16523 -2775.09105 -2773.02038 0.98587 5.77332 4.84244
Local -10795.76492-18391.60634-12131.59338 547.99568 -3319.93568 -1203.25481
n-local -1260.76632 -1259.54210 -1258.68316 -8.09598 -0.24184 -5.07462
augment 136.99651 139.29809 140.72372 -0.37179 2.29677 0.25155
Kinetic 11612.21817 11708.45229 11670.39855 -17.95789 -79.06357 -74.98858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4288063 -12.6520087 -14.0067600 1.3009761 -0.0067439 3.9192242
in kB -11.4810302 -8.3343685 -9.2267957 0.8570034 -0.0044425 2.5817449
external PRESSURE = -9.6807315 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.812E+01 0.466E+01 0.604E+02 -.119E-11 0.185E-12 -.134E-11 -.812E+01 -.475E+01 -.604E+02 -.226E-01 0.234E-01 0.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59634 5.99136 11.80765 -0.002075 -0.026228 0.017477
0.29406 6.68753 12.40253 -0.004073 -0.002664 -0.001573
0.37944 7.96224 11.82496 0.001468 0.006826 0.000043
12.76725 8.07969 10.79682 0.008688 -0.013382 0.011922
1.30477 8.90428 12.25876 -0.011636 -0.010144 -0.014717
2.12344 8.48512 13.30011 0.000014 -0.006614 -0.004742
2.05173 7.20116 0.45602 -0.014727 -0.018832 -0.009669
1.13937 6.25125 0.01422 -0.004649 -0.002174 -0.007499
2.90650 7.16813 1.66936 0.004762 0.001753 -0.003515
3.02109 9.31305 0.73410 0.008382 0.018150 0.000638
3.66709 9.06142 3.09594 -0.006639 0.008948 0.012761
4.59758 10.08830 3.23510 0.014194 0.008987 -0.004413
4.67787 10.80394 4.43016 -0.006393 -0.006346 0.003997
3.82150 10.46928 5.47704 0.006727 0.000234 -0.000125
2.89196 9.43085 5.34511 -0.005428 -0.012297 -0.020818
2.81439 8.72714 4.15756 0.005360 0.002479 -0.009556
4.46506 12.27114 6.98623 -0.000736 0.001561 0.012693
5.85322 12.37132 7.01389 0.001738 -0.008200 -0.005806
6.43544 0.03175 7.58182 0.001490 -0.002410 0.000781
5.62476 1.04049 8.10347 0.013160 0.003804 0.011268
4.23205 0.94776 8.03045 0.009956 0.001888 0.005394
3.65728 13.29468 7.46689 -0.002021 0.007733 -0.000704
7.18259 2.06477 9.79405 0.011313 -0.024877 0.007807
7.30052 3.43367 10.36429 -0.007030 0.000967 -0.008883
6.33890 4.24609 9.75564 -0.006270 0.013672 -0.002904
5.65168 3.44906 8.71833 0.012681 -0.005494 0.001792
6.13217 5.57597 10.10806 0.000453 -0.012656 -0.006872
7.00682 6.05900 11.07232 -0.000065 0.000284 0.004395
7.98850 5.25440 11.65626 -0.001193 -0.012815 -0.002287
8.16056 3.91064 11.34636 0.003059 0.006648 0.010449
8.84383 6.10887 12.50536 -0.000659 0.010778 0.012152
7.19976 7.45143 11.55439 -0.009853 0.025041 0.002170
9.26163 8.56534 12.49151 0.003042 -0.008377 0.000155
10.26963 8.50449 0.05600 0.013537 0.020472 -0.001119
11.26253 9.47422 0.08012 -0.007600 0.012620 -0.012588
11.22808 10.52710 12.57337 0.010743 -0.002497 -0.014779
10.18762 10.63362 11.65211 -0.000307 -0.001652 -0.002524
9.20528 9.65095 11.60323 0.009187 -0.003441 0.001411
12.58343 11.97246 0.40751 -0.006620 0.012891 -0.014679
0.45267 12.10378 0.77874 0.023039 -0.008158 -0.008263
0.77153 12.50289 2.08107 0.028897 -0.001591 0.014570
13.21205 12.80258 2.97081 -0.010612 -0.004855 -0.024051
11.87700 12.77958 2.54643 -0.003530 -0.002894 -0.006307
11.55662 12.35007 1.27574 0.012213 -0.007694 -0.009280
12.56370 12.31408 5.25854 0.002304 -0.007106 -0.005206
12.61530 13.02981 6.53548 -0.014272 -0.006134 0.007113
0.19752 0.48031 6.46991 0.007308 0.010465 0.013856
0.68067 0.53281 5.04835 0.010835 0.006594 -0.000834
0.61573 1.17353 7.60128 0.004386 -0.000997 -0.001512
13.31520 0.96802 8.74741 0.021739 0.000664 -0.017487
12.15194 0.20416 8.72162 -0.005816 -0.011095 -0.019340
11.78719 12.88959 7.63613 0.022423 0.009212 -0.006829
11.45625 0.30827 10.01268 -0.002990 0.004336 -0.000230
0.04575 1.49264 10.15888 0.006589 0.004898 -0.005223
11.92363 1.47272 12.16487 -0.011061 0.003434 0.011358
10.57349 1.48606 12.55733 -0.012083 -0.007275 -0.010663
10.20899 1.93189 0.42121 -0.001332 0.008468 0.023896
11.18377 2.39754 1.30469 0.008044 -0.002586 0.025117
12.52946 2.36588 0.93483 -0.006273 0.001579 0.001252
12.90078 1.89363 13.08467 0.014716 -0.009283 -0.021956
9.78708 3.38766 3.05306 0.002035 0.002771 0.016937
8.84192 4.02820 2.24490 0.012252 -0.008679 0.010333
7.77352 4.70753 2.83406 0.007393 -0.009109 -0.005696
7.64194 4.74915 4.21940 -0.016792 0.012963 -0.004859
8.58300 4.09245 5.02403 -0.002809 -0.001480 0.001320
9.64510 3.40956 4.44770 -0.004323 0.000600 0.002921
5.40794 5.37639 5.37485 -0.000608 0.006287 -0.002980
5.13284 6.51851 6.31942 -0.015020 0.002073 0.006396
6.24261 7.37236 6.30988 -0.003030 0.014046 0.003649
7.18647 6.88271 5.28374 -0.017904 -0.010445 0.001824
6.39020 8.45209 7.17655 -0.011284 0.000345 0.009768
5.32072 8.65898 8.03564 0.002968 0.003007 -0.000904
4.16635 7.87477 7.99528 -0.001884 -0.006806 -0.002747
4.04004 6.77156 7.14820 -0.007290 0.001733 0.003481
3.16374 8.49963 8.90310 -0.000203 0.004468 0.002473
5.12214 9.75926 9.00831 0.002923 -0.007380 -0.005562
3.05980 10.79095 9.97075 -0.002444 -0.003103 0.001746
1.69678 10.94483 9.69584 -0.008490 0.003381 0.003996
1.02774 12.11405 10.04637 -0.003139 0.003652 0.003267
1.73187 13.19338 10.58768 -0.000163 0.004884 0.006648
3.06232 12.99888 10.97304 -0.001055 -0.000883 0.003091
3.71901 11.80149 10.69160 0.001839 -0.003548 0.005586
1.49293 3.64410 10.00998 0.013360 0.006640 -0.003927
0.09388 3.06621 10.16399 -0.005056 0.004653 0.004197
12.56934 3.59192 9.17696 -0.015658 -0.003691 -0.003066
12.96558 4.30554 8.09804 0.015500 -0.002109 0.001503
0.90349 4.53226 7.81947 -0.007431 0.000625 -0.000467
1.86017 4.18736 8.71102 0.007726 -0.010108 0.007530
11.07471 5.86528 7.89111 -0.006572 -0.009291 -0.015293
10.87139 6.99606 6.98214 0.001558 0.000218 -0.012962
11.51684 6.71463 5.76894 -0.004766 -0.005353 0.015765
12.30186 5.46987 5.95191 0.024544 -0.025811 -0.028042
11.39324 7.54194 4.65642 -0.004353 0.006526 -0.016614
10.63539 8.68713 4.87470 -0.002257 -0.001294 0.007189
10.11324 9.01612 6.12790 -0.006747 0.013823 -0.027776
10.18850 8.17767 7.22673 0.000506 -0.005016 0.016553
9.33592 10.26317 6.00618 0.002089 0.007548 -0.002819
10.10153 9.67162 3.89840 -0.012113 0.014343 0.016104
8.61841 11.69783 4.12567 -0.010078 -0.014608 0.002243
7.81981 11.58496 2.98375 -0.006937 0.013454 0.000254
7.02372 12.65561 2.57652 0.000373 0.006969 0.003252
7.02979 0.37087 3.32520 0.015716 -0.018485 0.009133
7.87402 0.49630 4.43337 0.005464 0.014426 0.009113
8.66916 12.90719 4.82956 0.001711 -0.003679 0.003936
5.58068 1.73026 1.93724 0.006189 0.007183 -0.010166
4.39333 2.45829 2.04381 -0.009587 0.002813 0.007945
3.75199 2.86980 0.87894 -0.013833 0.009582 -0.019894
4.27637 2.54981 13.02645 0.000905 0.000231 -0.006822
5.46061 1.81871 12.94439 0.005052 -0.006912 -0.002886
6.13283 1.41644 0.69378 -0.004525 -0.004424 0.006328
12.05330 6.88505 10.89440 0.000333 -0.007912 0.011911
3.41224 8.48406 1.82206 -0.006926 0.018341 0.014485
6.18765 2.15093 8.78589 -0.001670 0.003964 0.001899
8.40255 7.44467 12.30443 -0.004587 0.008641 0.000057
13.39668 13.01122 4.36586 0.004245 0.000772 -0.010288
12.28176 1.05133 10.85485 0.003439 0.012418 0.005946
6.71799 5.62991 4.86883 -0.002966 -0.006071 -0.008397
3.76481 9.66602 9.44227 -0.009135 -0.005779 -0.000261
12.04387 5.03325 7.29535 0.021388 -0.018576 -0.013776
9.31206 10.57954 4.64454 -0.003465 0.004774 0.000961
3.78336 11.09593 6.69682 0.001107 0.003495 -0.009665
12.17317 4.86872 12.05373 -0.004676 0.015779 -0.005422
12.52374 8.98458 10.01091 0.006697 -0.002387 0.000674
3.10409 6.24073 2.43933 -0.004288 -0.014545 -0.006227
3.32146 10.48857 0.59756 0.011814 -0.010699 0.003544
12.25834 11.47024 12.55847 -0.008709 -0.007231 -0.008578
7.76448 1.04957 10.13624 -0.008693 0.013072 -0.000740
4.79216 3.82169 7.93119 0.006148 0.016340 0.007919
9.76734 5.75032 13.21851 -0.008427 -0.006313 -0.004226
6.48675 8.42121 11.34242 0.003465 -0.003684 -0.000434
10.93768 2.77576 2.61463 -0.003132 -0.002850 -0.005823
11.95340 11.28112 5.01694 0.008139 -0.003339 -0.003318
1.50745 1.27135 4.54462 0.001414 -0.006133 0.001184
10.34612 13.31604 10.26089 -0.003007 0.001803 0.000961
2.25498 3.71909 10.98037 0.005491 0.004848 -0.009218
1.23192 1.01083 10.79540 0.000199 -0.008668 -0.004827
4.71040 4.42633 5.08642 -0.012904 0.001353 0.001452
8.18303 7.43819 4.84278 0.008763 0.014212 -0.002472
2.02356 8.10111 9.11173 0.000284 -0.006711 0.001778
5.93324 10.60155 9.34577 0.003204 -0.001763 -0.000552
6.20004 1.44108 3.13935 0.000225 0.016828 0.006228
10.51755 5.65142 8.96629 -0.017828 -0.000372 0.020740
13.05296 4.91010 5.17220 -0.008514 -0.000103 0.010680
8.77948 10.87848 6.91240 -0.009422 0.008424 0.011092
10.24034 9.69419 2.69046 0.008926 -0.006313 0.007179
1.34270 9.91252 11.85300 0.007871 0.003037 0.004540
1.04538 5.26536 0.46970 -0.005090 -0.007497 0.000034
5.23202 10.35723 2.39322 0.008047 0.000947 0.011100
5.38380 11.62627 4.52632 0.008408 0.004684 -0.003636
2.21237 9.21758 6.17055 -0.006951 -0.001869 -0.003385
2.07346 7.93751 4.03895 -0.011163 -0.008663 0.007602
6.49490 11.56343 6.66895 -0.002350 0.007038 0.011108
7.51879 0.08910 7.67042 0.005101 0.001071 0.001563
3.61035 1.73143 8.45631 -0.004790 0.003852 -0.002120
2.58016 13.15053 7.45992 -0.003870 0.001194 0.006975
5.36889 6.19243 9.63641 0.002474 0.010868 0.001084
8.94075 3.30414 11.80583 0.002593 -0.005916 0.005954
10.29267 7.69639 0.77807 -0.003036 -0.008020 0.010342
12.03839 9.43105 0.84281 0.009895 0.000609 -0.008636
10.14201 11.48468 10.97648 0.003332 0.004432 -0.023832
8.40013 9.74047 10.87575 -0.011779 -0.001045 -0.012926
1.24876 11.83942 0.08295 -0.002939 0.004637 -0.003222
1.81112 12.53557 2.40818 0.015148 -0.007759 -0.031739
11.08318 13.07067 3.23415 -0.002751 0.000800 -0.020253
10.51686 12.27541 0.96065 0.007239 0.007386 -0.007999
1.47940 1.83626 7.57033 -0.003684 -0.005710 0.001595
10.92482 12.22202 7.66899 -0.005992 -0.007166 -0.006578
9.81008 1.11342 11.87654 -0.004044 0.002010 0.018654
9.16162 1.89415 0.71887 0.004082 -0.002647 0.001696
13.28581 2.68753 1.65241 -0.000448 -0.002718 0.002793
0.48592 1.85354 12.82292 0.015978 0.000981 0.023460
8.97617 4.06500 1.16737 0.002822 0.001064 0.005607
7.05782 5.24249 2.20945 -0.021574 0.010876 -0.014624
8.49061 4.14274 6.11094 -0.010742 0.003175 0.012693
10.39559 2.90557 5.05773 0.006234 -0.000460 0.020623
7.26397 9.10313 7.18552 0.000359 0.001230 -0.000785
3.14473 6.15430 7.13066 -0.004852 -0.001047 -0.002869
1.12214 10.14293 9.23959 -0.001083 0.001433 -0.001967
13.42913 12.13709 9.88644 -0.000932 -0.000013 -0.001849
3.59180 0.33226 11.48477 -0.003487 -0.001073 0.004217
4.75928 11.68215 10.98134 -0.001512 0.001501 0.007873
13.23400 3.36562 11.17446 0.003599 0.000590 -0.012503
11.51308 3.42306 9.37946 -0.014772 -0.002570 0.008523
1.17499 5.01317 6.87949 0.001110 -0.005275 -0.006243
2.91317 4.40262 8.53185 -0.015285 -0.003572 -0.000234
11.82522 7.29441 3.68640 0.003937 -0.005767 -0.002057
9.73643 8.42034 8.18865 -0.001821 0.001974 0.002881
7.79543 10.64728 2.42986 0.002694 -0.013538 -0.000509
6.36616 12.54143 1.71594 0.000595 0.000773 0.006095
7.86182 1.43263 4.98693 0.000088 0.008833 0.004333
9.30274 12.99861 5.70946 0.000251 0.008707 0.001008
4.00652 2.70501 3.03328 -0.003884 0.007758 0.006651
2.83292 3.45262 0.95507 -0.003831 0.006151 0.007424
5.87823 1.54093 11.97638 -0.004890 -0.000396 0.006295
7.06892 0.86654 0.61763 0.023695 -0.012944 -0.008518
11.26709 6.63250 10.28719 -0.001109 -0.003212 0.005180
3.75831 2.87413 12.12645 -0.014077 0.004002 0.005609
-----------------------------------------------------------------------------------
total drift: -0.030945 -0.063600 0.008961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4277588721 eV
energy without entropy= -1428.4746669619 energy(sigma->0) = -1428.44339490
d Force = 0.1907386E-03[ 0.142E-03, 0.239E-03] d Energy = 0.2034555E-03-0.127E-04
d Force = 0.9973014E+00[ 0.997E+00, 0.998E+00] d Ewald = 0.9973014E+00 0.810E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2165465E-03 (-0.1551739E-01)
number of electron 692.0000045 magnetization
augmentation part 29.5242319 magnetization
free energy = -0.142842754653E+04 energy without entropy= -0.142847430783E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.2516780E-03 (-0.3307193E-03)
number of electron 692.0000045 magnetization
augmentation part 29.5249623 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9825
0.9825
free energy = -0.142842779821E+04 energy without entropy= -0.142847457852E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1587633E-04 (-0.1013753E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5245116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
0.9809 1.9467
free energy = -0.142842778234E+04 energy without entropy= -0.142847457436E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.4737085E-06 (-0.4560564E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5245116 magnetization
free energy = -0.142842778281E+04 energy without entropy= -0.142847450901E+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 -57.1060 2 -55.1918 3 -55.2110 4 -57.1304 5 -55.0505
6 -55.2570 7 -55.2733 8 -55.1582 9 -57.1945 10 -57.2175
11 -55.3092 12 -54.3921 13 -54.2754 14 -55.8260 15 -54.3319
16 -54.4472 17 -55.6369 18 -54.2219 19 -54.3168 20 -55.3629
21 -54.3724 22 -54.2100 23 -57.3834 24 -55.4934 25 -55.4897
26 -57.4271 27 -55.3921 28 -55.4990 29 -55.4643 30 -55.3119
31 -57.3585 32 -57.4057 33 -55.2702 34 -54.0723 35 -54.0267
36 -55.3789 37 -53.8280 38 -54.0952 39 -55.5265 40 -54.0923
41 -54.2559 42 -55.1967 43 -54.2239 44 -54.0828 45 -57.2625
46 -55.2908 47 -55.3700 48 -57.2541 49 -55.2391 50 -55.4410
51 -55.2100 52 -55.1588 53 -56.9021 54 -57.4518 55 -55.3220
56 -54.1582 57 -54.2504 58 -55.6550 59 -54.1351 60 -54.2271
61 -55.9334 62 -54.3445 63 -54.5175 64 -55.3581 65 -54.6267
66 -54.4661 67 -57.1750 68 -55.3531 69 -55.3566 70 -57.2442
71 -55.1971 72 -55.3003 73 -55.3460 74 -55.2756 75 -57.2897
76 -57.1384 77 -55.2752 78 -54.1386 79 -54.1908 80 -55.7166
81 -54.0989 82 -54.1506 83 -56.4124 84 -54.9861 85 -54.9812
86 -55.9987 87 -55.1420 88 -54.5817 89 -57.8319 90 -55.5605
91 -55.5645 92 -57.6730 93 -55.3711 94 -55.4005 95 -55.3812
96 -55.3625 97 -57.3061 98 -57.2498 99 -55.3948 100 -54.4953
101 -54.3819 102 -55.8100 103 -54.2630 104 -54.4728 105 -55.4034
106 -53.7315 107 -53.7969 108 -53.5933 109 -53.9274 110 -53.9900
111 -70.2337 112 -70.5690 113 -70.8716 114 -70.8297 115 -70.6468
116 -70.5338 117 -70.5544 118 -70.6594 119 -71.1472 120 -70.7523
121 -77.2325 122 -75.7982 123 -75.7758 124 -75.8985 125 -75.9581
126 -76.8093 127 -76.0537 128 -76.1524 129 -76.1021 130 -76.1089
131 -77.2695 132 -76.0468 133 -75.8921 134 -75.4919 135 -75.7189
136 -77.1604 137 -75.8072 138 -75.9835 139 -75.9788 140 -75.8488
141 -77.0764 142 -76.6593 143 -76.3923 144 -76.0236 145 -75.9442
146 -37.9165 147 -38.0653 148 -37.5764 149 -37.5970 150 -37.7218
151 -37.7320 152 -37.4428 153 -37.4693 154 -37.7166 155 -37.6159
156 -38.3741 157 -38.1781 158 -37.2428 159 -37.3705 160 -36.9131
161 -37.2415 162 -37.2919 163 -37.3746 164 -37.5352 165 -37.3983
166 -38.2521 167 -38.0922 168 -37.2022 169 -37.6816 170 -37.3748
171 -37.4002 172 -37.5847 173 -37.6932 174 -38.0017 175 -37.8326
176 -38.1439 177 -38.2304 178 -37.2360 179 -37.6417 180 -37.3343
181 -37.1645 182 -37.8231 183 -38.0704 184 -38.1471 185 -37.6991
186 -38.2924 187 -38.3270 188 -37.6613 189 -37.6926 190 -37.5532
191 -37.7759 192 -36.8326 193 -36.9919 194 -37.2912 195 -37.5334
196 -39.8207 197 -36.7618
E-fermi : -0.3336 XC(G=0): -7.3924 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9524 2.00000
2 -22.6486 2.00000
3 -22.6452 2.00000
4 -22.6141 2.00000
5 -22.5879 2.00000
6 -22.5322 2.00000
7 -22.5177 2.00000
8 -22.4955 2.00000
9 -22.4117 2.00000
10 -22.4022 2.00000
11 -22.3656 2.00000
12 -22.3551 2.00000
13 -22.3168 2.00000
14 -22.2471 2.00000
15 -22.1800 2.00000
16 -22.0565 2.00000
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19 -21.8793 2.00000
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22 -21.8203 2.00000
23 -21.7624 2.00000
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27 -19.9180 2.00000
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29 -19.8364 2.00000
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63 -14.7078 2.00000
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79 -13.4437 2.00000
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94 -11.7043 2.00000
95 -11.6736 2.00000
96 -11.5779 2.00000
97 -11.4196 2.00000
98 -11.4057 2.00000
99 -11.2723 2.00000
100 -11.1756 2.00000
101 -11.1394 2.00000
102 -11.0256 2.00000
103 -11.0007 2.00000
104 -10.9583 2.00000
105 -10.9372 2.00000
106 -10.8617 2.00000
107 -10.7970 2.00000
108 -10.6476 2.00000
109 -10.6103 2.00000
110 -10.5223 2.00000
111 -10.5017 2.00000
112 -10.4887 2.00000
113 -10.3752 2.00000
114 -10.3350 2.00000
115 -10.2943 2.00000
116 -10.2310 2.00000
117 -10.2217 2.00000
118 -10.1588 2.00000
119 -10.1385 2.00000
120 -10.0609 2.00000
121 -10.0072 2.00000
122 -9.9630 2.00000
123 -9.8731 2.00000
124 -9.7524 2.00000
125 -9.6674 2.00000
126 -9.5266 2.00000
127 -9.4231 2.00000
128 -9.3764 2.00000
129 -9.2773 2.00000
130 -9.1688 2.00000
131 -9.1353 2.00000
132 -9.0727 2.00000
133 -9.0551 2.00000
134 -9.0007 2.00000
135 -8.9075 2.00000
136 -8.8136 2.00000
137 -8.7751 2.00000
138 -8.7554 2.00000
139 -8.7359 2.00000
140 -8.6618 2.00000
141 -8.6523 2.00000
142 -8.4230 2.00000
143 -8.3571 2.00000
144 -8.3032 2.00000
145 -8.2383 2.00000
146 -8.0998 2.00000
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148 -8.0403 2.00000
149 -7.9722 2.00000
150 -7.8674 2.00000
151 -7.8231 2.00000
152 -7.8067 2.00000
153 -7.7571 2.00000
154 -7.7486 2.00000
155 -7.6764 2.00000
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157 -7.5882 2.00000
158 -7.5316 2.00000
159 -7.4891 2.00000
160 -7.3838 2.00000
161 -7.3470 2.00000
162 -7.3017 2.00000
163 -7.2553 2.00000
164 -7.1694 2.00000
165 -7.1526 2.00000
166 -7.1137 2.00000
167 -7.1012 2.00000
168 -7.0765 2.00000
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191 -6.4756 2.00000
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198 -6.3109 2.00000
199 -6.2914 2.00000
200 -6.2453 2.00000
201 -6.2283 2.00000
202 -6.1834 2.00000
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204 -6.1341 2.00000
205 -6.1016 2.00000
206 -6.0791 2.00000
207 -6.0636 2.00000
208 -6.0543 2.00000
209 -6.0084 2.00000
210 -5.9881 2.00000
211 -5.9619 2.00000
212 -5.9505 2.00000
213 -5.9061 2.00000
214 -5.8989 2.00000
215 -5.8726 2.00000
216 -5.8622 2.00000
217 -5.8442 2.00000
218 -5.8197 2.00000
219 -5.8101 2.00000
220 -5.7790 2.00000
221 -5.7544 2.00000
222 -5.7255 2.00000
223 -5.7102 2.00000
224 -5.6648 2.00000
225 -5.6449 2.00000
226 -5.6382 2.00000
227 -5.5931 2.00000
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229 -5.5287 2.00000
230 -5.5036 2.00000
231 -5.4879 2.00000
232 -5.4705 2.00000
233 -5.4660 2.00000
234 -5.4178 2.00000
235 -5.4066 2.00000
236 -5.3518 2.00000
237 -5.3281 2.00000
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239 -5.2793 2.00000
240 -5.2620 2.00000
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242 -5.2075 2.00000
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244 -5.1589 2.00000
245 -5.1367 2.00000
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247 -5.0734 2.00000
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249 -5.0471 2.00000
250 -5.0314 2.00000
251 -5.0087 2.00000
252 -4.9623 2.00000
253 -4.9285 2.00000
254 -4.9192 2.00000
255 -4.8883 2.00000
256 -4.8673 2.00000
257 -4.8037 2.00000
258 -4.7899 2.00000
259 -4.7732 2.00000
260 -4.7396 2.00000
261 -4.7235 2.00000
262 -4.6833 2.00000
263 -4.6462 2.00000
264 -4.5980 2.00000
265 -4.5785 2.00000
266 -4.5106 2.00000
267 -4.4418 2.00000
268 -4.3550 2.00000
269 -4.2900 2.00000
270 -4.2670 2.00000
271 -4.2443 2.00000
272 -4.1027 2.00000
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274 -4.0629 2.00000
275 -4.0355 2.00000
276 -3.9490 2.00000
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278 -3.8243 2.00000
279 -3.7699 2.00000
280 -3.6503 2.00000
281 -3.5605 2.00000
282 -3.5237 2.00000
283 -3.4106 2.00000
284 -3.3911 2.00000
285 -3.3725 2.00000
286 -3.3515 2.00000
287 -3.2126 2.00000
288 -3.0896 2.00000
289 -3.0199 2.00000
290 -2.9410 2.00000
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295 -2.8049 2.00000
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300 -2.6335 2.00000
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306 -2.4472 2.00000
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342 -0.8539 2.00145
343 -0.6784 2.03503
344 -0.5960 2.06884
345 -0.4948 1.98313
346 -0.4713 1.91155
347 0.5302 -0.00000
348 0.6289 -0.00000
349 0.8279 -0.00000
350 0.8877 -0.00000
351 1.0644 -0.00000
352 1.2017 -0.00000
353 1.6527 -0.00000
354 1.6700 -0.00000
355 1.8212 -0.00000
356 1.8448 -0.00000
357 1.8951 -0.00000
358 1.9539 -0.00000
359 1.9732 -0.00000
360 2.1581 -0.00000
361 2.2195 -0.00000
362 2.7287 -0.00000
363 2.9699 -0.00000
364 3.0674 -0.00000
365 3.0807 -0.00000
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368 3.2427 -0.00000
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375 3.5993 -0.00000
376 3.6047 -0.00000
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379 3.7456 -0.00000
380 3.8396 -0.00000
381 3.8778 -0.00000
382 4.0558 -0.00000
383 4.1249 -0.00000
384 4.2318 -0.00000
385 4.4561 -0.00000
386 4.6160 -0.00000
387 4.6545 -0.00000
388 4.6797 -0.00000
389 4.7085 -0.00000
390 4.7255 -0.00000
391 4.7823 -0.00000
392 4.8109 -0.00000
393 4.8511 -0.00000
394 4.8808 -0.00000
395 4.9282 -0.00000
396 4.9955 0.00000
397 5.0177 0.00000
398 5.0385 0.00000
399 5.0616 0.00000
400 5.0882 0.00000
401 5.1087 0.00000
402 5.1519 0.00000
403 5.1616 0.00000
404 5.1917 0.00000
405 5.2792 0.00000
406 5.3076 0.00000
407 5.4402 0.00000
408 5.4858 0.00000
409 5.5384 0.00000
410 5.5991 0.00000
411 5.6733 0.00000
412 5.7392 0.00000
413 5.7760 0.00000
414 5.8725 0.00000
415 5.9466 0.00000
416 6.0190 0.00000
417 6.0584 0.00000
418 6.1570 0.00000
419 6.2156 0.00000
420 6.2451 0.00000
421 6.2847 0.00000
422 6.3442 0.00000
423 6.3952 0.00000
424 6.4304 0.00000
425 6.4424 0.00000
426 6.5013 0.00000
427 6.5860 0.00000
428 6.6349 0.00000
429 6.6621 0.00000
430 6.7413 0.00000
431 6.7747 0.00000
432 6.7890 0.00000
433 6.8042 0.00000
434 6.8549 0.00000
435 6.8662 0.00000
436 6.9209 0.00000
437 6.9557 0.00000
438 6.9886 0.00000
439 7.0076 0.00000
440 7.0587 0.00000
441 7.0755 0.00000
442 7.1015 0.00000
443 7.1543 0.00000
444 7.2036 0.00000
445 7.2128 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.118 -4.353 -0.447 -0.028 -0.311 -0.105 -0.003 -0.069
-4.353 2.230 0.283 0.050 0.239 0.067 0.003 0.045
-0.447 0.283 1.884 -0.200 0.246 0.204 -0.039 0.035
-0.028 0.050 -0.200 1.396 0.208 -0.039 0.118 0.027
-0.311 0.239 0.246 0.208 1.530 0.034 0.027 0.131
-0.105 0.067 0.204 -0.039 0.034 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.069 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 904.81754 904.81754 904.81754
Ewald -3821.39051 42.93104 -3047.22453 -200.53652 2246.07036 1091.76517
Hartree 5978.93556 9616.58476 6478.80288 -321.80112 1143.54075 190.83150
E(xc) -2773.15450 -2775.08242 -2773.00851 0.98622 5.77146 4.84386
Local -10795.05869-18390.23282-12129.80754 549.15410 -3318.49936 -1203.57007
n-local -1260.75368 -1259.52340 -1258.67044 -8.10327 -0.23975 -5.07155
augment 136.98898 139.29479 140.71369 -0.37200 2.29817 0.24986
Kinetic 11612.16792 11708.46641 11670.18452 -17.96661 -79.01884 -75.08096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4473770 -12.7441092 -14.1923823 1.3608072 -0.0772100 3.9678123
in kB -11.4932634 -8.3950387 -9.3490723 0.8964164 -0.0508612 2.6137517
external PRESSURE = -9.7457915 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.806E+01 0.479E+01 0.605E+02 -.126E-11 -.352E-12 -.181E-11 -.810E+01 -.482E+01 -.604E+02 0.938E-02 -.219E-01 -.777E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59586 5.99137 11.80775 -0.007961 -0.055322 0.026779
0.29375 6.68730 12.40263 -0.002572 -0.000329 -0.002959
0.37910 7.96192 11.82487 0.007803 0.011940 0.002770
12.76668 8.07936 10.79653 0.019156 -0.009388 0.019806
1.30484 8.90380 12.25875 -0.018348 -0.013705 -0.019376
2.12393 8.48478 13.29984 -0.003532 -0.005997 -0.005600
2.05240 7.20091 0.45591 -0.030001 -0.028190 -0.018331
1.13952 6.25119 0.01414 -0.003326 0.003826 -0.007494
2.90678 7.16777 1.66931 0.007000 0.007309 -0.003875
3.02143 9.31275 0.73375 0.014625 0.034186 0.004229
3.66719 9.06112 3.09597 -0.011901 0.009278 0.017127
4.59765 10.08805 3.23552 0.020384 0.013617 -0.011938
4.67814 10.80403 4.43042 -0.021150 -0.018643 0.008248
3.82149 10.46933 5.47737 0.015326 0.006119 -0.008328
2.89197 9.43106 5.34519 -0.001189 -0.017528 -0.036830
2.81418 8.72695 4.15762 0.020999 0.018790 -0.007295
4.46500 12.27128 6.98651 -0.003965 0.000610 0.012917
5.85297 12.37154 7.01423 0.017402 -0.018183 -0.010754
6.43542 0.03190 7.58210 0.003520 -0.005012 -0.002454
5.62483 1.04073 8.10344 0.016784 0.004294 0.014563
4.23222 0.94790 8.03061 0.006844 0.001165 0.003148
3.65736 13.29481 7.46718 -0.009076 0.009445 -0.000346
7.18268 2.06502 9.79417 0.024977 -0.051791 0.015565
7.30072 3.43387 10.36447 -0.012247 -0.003484 -0.015200
6.33918 4.24623 9.75565 -0.010386 0.021108 -0.002840
5.65192 3.44919 8.71827 0.011235 -0.001833 0.002337
6.13230 5.57626 10.10812 0.003508 -0.028262 -0.009279
7.00670 6.05914 11.07246 0.005802 0.003491 0.009895
7.98839 5.25469 11.65663 0.000202 -0.022586 -0.005702
8.16047 3.91076 11.34660 0.007081 0.017126 0.016864
8.84379 6.10917 12.50563 0.010693 0.003745 0.021649
7.19972 7.45145 11.55451 -0.024216 0.049634 -0.001945
9.26162 8.56546 12.49142 -0.000707 -0.014594 0.000829
10.26961 8.50468 0.05564 0.024883 0.030373 0.001780
11.26273 9.47450 0.07935 -0.011732 0.004563 -0.009120
11.22841 10.52711 12.57241 0.007951 -0.003946 -0.011008
10.18773 10.63325 11.65140 0.002084 0.003207 -0.002600
9.20538 9.65060 11.60292 0.012372 0.004640 0.001248
12.58395 11.97256 0.40638 -0.027166 0.011523 -0.011703
0.45284 12.10374 0.77771 0.029578 -0.011390 -0.016918
0.77182 12.50269 2.07977 0.038349 0.002880 0.038452
13.21267 12.80245 2.97001 -0.018766 -0.006064 -0.026762
11.87745 12.77960 2.54529 0.000212 -0.004055 -0.001414
11.55688 12.35012 1.27451 0.030309 -0.005599 0.000917
12.56403 12.31378 5.25813 0.003763 -0.009809 -0.011083
12.61576 13.02971 6.53519 -0.025526 -0.014248 0.007935
0.19793 0.48007 6.46957 0.008716 0.015610 0.018722
0.68114 0.53269 5.04807 0.016270 0.010077 -0.013939
0.61582 1.17336 7.60115 -0.000615 -0.004761 -0.001506
13.31529 0.96804 8.74737 0.026894 0.002217 -0.015687
12.15217 0.20430 8.72150 -0.018656 -0.019158 -0.018867
11.78739 12.88956 7.63592 0.045736 0.026618 -0.008834
11.45611 0.30834 10.01261 -0.001004 0.008710 0.006524
0.04588 1.49268 10.15905 0.001603 0.004783 -0.007454
11.92374 1.47265 12.16552 -0.012114 0.003715 0.007897
10.57366 1.48611 12.55835 -0.016335 -0.014900 -0.033750
10.20895 1.93192 0.42181 0.002600 0.014909 0.039242
11.18384 2.39764 1.30529 0.005671 -0.002644 0.029145
12.52950 2.36588 0.93548 -0.015585 0.002172 0.003716
12.90075 1.89349 13.08556 0.017787 -0.011121 -0.035154
9.78717 3.38774 3.05375 0.009261 -0.002763 0.020819
8.84221 4.02796 2.24574 0.000826 0.000382 -0.007481
7.77336 4.70744 2.83422 0.016806 -0.016204 -0.012127
7.64160 4.74895 4.21930 -0.033372 0.031210 -0.003266
8.58244 4.09270 5.02387 0.002277 -0.006773 0.015061
9.64472 3.40986 4.44824 0.004351 -0.004993 0.001591
5.40743 5.37631 5.37447 0.009049 0.022170 0.004451
5.13258 6.51870 6.31933 -0.019523 -0.006774 0.003170
6.24233 7.37242 6.30982 0.003975 0.015890 -0.000144
7.18632 6.88288 5.28340 -0.035204 -0.018942 0.011498
6.39000 8.45207 7.17657 -0.021889 -0.005978 0.011430
5.32050 8.65880 8.03574 0.006249 0.009429 0.002453
4.16618 7.87465 7.99544 -0.005780 -0.006485 -0.001476
4.03979 6.77163 7.14820 -0.002105 0.002997 0.002291
3.16348 8.49937 8.90337 0.002978 0.009135 0.003555
5.12193 9.75921 9.00860 -0.001050 -0.015200 -0.009345
3.05966 10.79099 9.97118 -0.000572 -0.009412 -0.002628
1.69675 10.94501 9.69605 -0.015821 -0.000922 -0.000019
1.02772 12.11432 10.04659 -0.007269 -0.004764 -0.001113
1.73176 13.19344 10.58803 -0.004788 0.006932 0.005592
3.06207 12.99886 10.97329 0.000138 0.000666 0.003528
3.71873 11.80160 10.69200 0.009365 -0.009338 0.004024
1.49321 3.64388 10.01016 0.000351 0.014631 -0.025191
0.09428 3.06650 10.16364 -0.019341 -0.005414 0.041244
12.56923 3.59188 9.17735 -0.011748 0.003073 -0.015306
12.96515 4.30541 8.09815 0.028615 -0.002096 -0.003155
0.90330 4.53214 7.81933 -0.014266 -0.007792 0.015293
1.85984 4.18714 8.71112 0.021815 -0.003862 -0.005416
11.07449 5.86479 7.89098 0.003410 -0.007317 -0.034916
10.87155 6.99570 6.98223 0.002218 0.004413 -0.025678
11.51689 6.71451 5.76857 -0.012126 -0.005918 0.038441
12.30158 5.46999 5.95130 0.064131 -0.060536 -0.053463
11.39309 7.54202 4.65665 -0.007931 0.018711 -0.030439
10.63532 8.68747 4.87476 0.000172 -0.011245 0.013473
10.11333 9.01607 6.12830 -0.009355 0.023637 -0.045551
10.18869 8.17732 7.22660 -0.000781 -0.007784 0.030764
9.33570 10.26332 6.00692 0.015016 -0.006395 -0.020266
10.10155 9.67181 3.89819 -0.016556 0.015832 0.045127
8.61851 11.69787 4.12604 -0.012688 -0.028237 -0.006569
7.81990 11.58498 2.98418 -0.016571 0.026482 -0.006613
7.02386 12.65613 2.57714 -0.001901 -0.010652 -0.010150
7.02991 0.37138 3.32557 0.013389 -0.022939 0.003758
7.87423 0.49627 4.43360 0.000107 0.031806 0.012849
8.66906 12.90709 4.82946 0.008430 -0.000298 0.012673
5.58049 1.73033 1.93732 0.021344 -0.000986 -0.030097
4.39329 2.45847 2.04352 -0.005246 -0.000031 0.016164
3.75188 2.87008 0.87911 -0.018738 0.010909 -0.032087
4.27605 2.54984 13.02669 -0.002019 0.002618 -0.023280
5.46032 1.81874 12.94451 0.011051 -0.011029 -0.007658
6.13306 1.41625 0.69357 -0.025761 0.008349 0.019989
12.05285 6.88496 10.89456 0.000595 -0.010374 0.012680
3.41248 8.48374 1.82187 -0.004943 0.025859 0.019160
6.18789 2.15114 8.78578 0.000863 0.003147 0.005598
8.40234 7.44484 12.30473 -0.004135 0.007560 -0.000792
13.39709 13.01101 4.36533 0.003728 0.002544 -0.009790
12.28166 1.05142 10.85510 0.003422 0.013131 0.003795
6.71746 5.63023 4.86858 0.004009 -0.020175 -0.014760
3.76473 9.66576 9.44267 -0.015488 -0.000123 0.001695
12.04383 5.03292 7.29493 0.017296 -0.015370 -0.017111
9.31208 10.57950 4.64498 -0.006686 0.010777 0.000919
3.78344 11.09601 6.69716 -0.002179 0.000892 -0.011716
12.17254 4.86836 12.05372 0.006087 0.042319 -0.011128
12.52342 8.98401 10.01034 0.006153 0.000671 0.000517
3.10429 6.24064 2.43956 -0.004918 -0.019392 -0.004596
3.32182 10.48852 0.59727 0.006177 -0.029798 0.006381
12.25860 11.47022 12.55744 -0.005767 -0.006029 -0.011521
7.76452 1.04941 10.13674 -0.024796 0.040835 -0.011804
4.79225 3.82176 7.93122 0.007974 0.015955 0.009107
9.76766 5.75064 13.21876 -0.024318 -0.001798 -0.015839
6.48677 8.42169 11.34224 0.018068 -0.027256 0.004746
10.93799 2.77596 2.61547 -0.007453 -0.003913 -0.013864
11.95402 11.28059 5.01627 0.009629 0.006779 0.002889
1.50794 1.27126 4.54400 -0.008324 -0.013323 0.010900
10.34587 13.31637 10.26099 0.002221 0.000857 -0.003105
2.25522 3.71942 10.98019 0.016871 0.002258 0.008103
1.23159 1.01073 10.79602 0.004492 -0.005409 -0.006880
4.71022 4.42619 5.08601 -0.018670 -0.004707 0.001355
8.18287 7.43788 4.84243 0.021196 0.023805 -0.005362
2.02323 8.10113 9.11208 0.001301 -0.008431 -0.000061
5.93278 10.60162 9.34604 0.009882 0.002013 -0.000739
6.19998 1.44131 3.13928 0.000705 0.019699 0.013743
10.51719 5.65052 8.96570 -0.023882 -0.000492 0.039322
13.05299 4.91007 5.17083 -0.043236 0.025201 0.052087
8.77939 10.87848 6.91308 -0.014868 0.015296 0.016457
10.24031 9.69472 2.69047 0.010354 -0.007783 -0.006984
1.34237 9.91201 11.85296 0.009481 0.004587 0.004701
1.04529 5.26548 0.46966 -0.004774 -0.011625 0.002323
5.23235 10.35700 2.39362 0.004313 -0.000684 0.014874
5.38362 11.62640 4.52677 0.014636 0.009507 -0.005273
2.21251 9.21820 6.17026 -0.016599 -0.006038 0.007915
2.07349 7.93752 4.03912 -0.018765 -0.015824 0.007103
6.49469 11.56325 6.66928 -0.007775 0.015286 0.014457
7.51882 0.08917 7.67056 0.003981 0.000744 0.001684
3.61063 1.73167 8.45620 -0.007187 0.006027 -0.000504
2.58012 13.15072 7.46026 -0.000465 0.001719 0.007091
5.36924 6.19251 9.63640 -0.003401 0.015805 -0.002432
8.94065 3.30446 11.80625 0.003510 -0.007593 0.006085
10.29277 7.69705 0.77805 -0.003279 -0.011373 0.012461
12.03870 9.43125 0.84192 0.009469 0.000871 -0.008142
10.14206 11.48424 10.97569 0.002291 0.004583 -0.024732
8.40025 9.74021 10.87576 -0.017316 -0.001049 -0.017982
1.24853 11.83906 0.08174 0.001854 0.004623 -0.004152
1.81158 12.53530 2.40712 0.009128 -0.008617 -0.035584
11.08371 13.07077 3.23324 -0.001019 -0.000580 -0.022953
10.51739 12.27537 0.95959 -0.001861 0.007028 -0.010574
1.47931 1.83594 7.57047 0.003029 -0.000614 0.000361
10.92548 12.22236 7.66881 -0.021651 -0.019306 -0.006391
9.81022 1.11356 11.87728 -0.000880 0.003449 0.021944
9.16173 1.89434 0.71985 0.002154 -0.003709 -0.000417
13.28530 2.68767 1.65322 0.007270 -0.001169 0.006194
0.48580 1.85333 12.82378 0.019211 0.001116 0.022999
8.97662 4.06470 1.16807 0.002363 0.001130 0.010237
7.05794 5.24206 2.20926 -0.024203 0.013264 -0.017276
8.48980 4.14301 6.11063 -0.011052 0.003781 0.017668
10.39524 2.90607 5.05841 0.005251 -0.000077 0.022146
7.26349 9.10295 7.18562 0.009009 0.007390 -0.000905
3.14457 6.15449 7.13053 -0.008990 -0.004298 -0.002769
1.12200 10.14310 9.23942 0.002910 0.006852 0.001539
13.42908 12.13734 9.88637 0.001251 0.000093 -0.001198
3.59143 0.33219 11.48480 0.000574 0.003770 0.007915
4.75903 11.68218 10.98172 -0.002646 0.002337 0.007846
13.23440 3.36552 11.17500 0.008963 -0.003057 -0.031301
11.51311 3.42279 9.37982 -0.017184 -0.003885 0.010992
1.17476 5.01281 6.87946 0.002653 -0.002363 -0.011962
2.91312 4.40233 8.53165 -0.024514 -0.004921 0.001325
11.82471 7.29491 3.68640 0.005630 -0.007658 -0.002814
9.73672 8.42006 8.18863 -0.001352 0.000918 0.001259
7.79515 10.64766 2.42978 0.003376 -0.015130 0.000520
6.36602 12.54191 1.71632 0.007971 0.001603 0.015331
7.86229 1.43267 4.98732 0.000846 0.004754 0.002906
9.30282 12.99832 5.70901 0.003854 0.010950 0.007971
4.00676 2.70513 3.03282 -0.007602 0.010069 0.015228
2.83289 3.45298 0.95494 -0.004714 0.006521 0.009733
5.87775 1.54095 11.97626 -0.006730 0.000916 0.009751
7.06902 0.86661 0.61735 0.029603 -0.016905 -0.009141
11.26679 6.63248 10.28746 -0.007195 -0.006267 0.000967
3.75785 2.87401 12.12621 -0.007754 0.000486 0.017810
-----------------------------------------------------------------------------------
total drift: -0.036674 -0.054175 0.014352
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4277828103 eV
energy without entropy= -1428.4745090124 energy(sigma->0) = -1428.44335821
d Force =-0.2633815E-05[-0.290E-03, 0.284E-03] d Energy = 0.2393819E-04-0.266E-04
d Force = 0.1993159E+01[ 0.199E+01, 0.199E+01] d Ewald = 0.1993160E+01-0.260E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.8799390E-05 (-0.3955559E-02)
number of electron 692.0000045 magnetization
augmentation part 29.5247212 magnetization
free energy = -0.142842777354E+04 energy without entropy= -0.142847456721E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.6671830E-04 (-0.8497924E-04)
number of electron 692.0000045 magnetization
augmentation part 29.5245417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
0.9346
free energy = -0.142842784026E+04 energy without entropy= -0.142847461059E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) : 0.5239301E-05 (-0.2330746E-05)
number of electron 692.0000045 magnetization
augmentation part 29.5245417 magnetization
free energy = -0.142842783502E+04 energy without entropy= -0.142847459211E+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 -57.1054 2 -55.1918 3 -55.2110 4 -57.1299 5 -55.0506
6 -55.2569 7 -55.2733 8 -55.1582 9 -57.1946 10 -57.2176
11 -55.3092 12 -54.3922 13 -54.2755 14 -55.8263 15 -54.3324
16 -54.4472 17 -55.6373 18 -54.2221 19 -54.3169 20 -55.3632
21 -54.3727 22 -54.2102 23 -57.3833 24 -55.4931 25 -55.4894
26 -57.4271 27 -55.3920 28 -55.4987 29 -55.4639 30 -55.3117
31 -57.3582 32 -57.4055 33 -55.2700 34 -54.0721 35 -54.0265
36 -55.3786 37 -53.8278 38 -54.0953 39 -55.5262 40 -54.0923
41 -54.2556 42 -55.1961 43 -54.2236 44 -54.0826 45 -57.2625
46 -55.2906 47 -55.3699 48 -57.2540 49 -55.2394 50 -55.4412
51 -55.2099 52 -55.1590 53 -56.9020 54 -57.4517 55 -55.3216
56 -54.1580 57 -54.2501 58 -55.6551 59 -54.1352 60 -54.2270
61 -55.9338 62 -54.3445 63 -54.5173 64 -55.3582 65 -54.6269
66 -54.4659 67 -57.1750 68 -55.3534 69 -55.3567 70 -57.2440
71 -55.1974 72 -55.3005 73 -55.3462 74 -55.2760 75 -57.2896
76 -57.1388 77 -55.2754 78 -54.1386 79 -54.1910 80 -55.7169
81 -54.0993 82 -54.1508 83 -56.4127 84 -54.9860 85 -54.9813
86 -55.9989 87 -55.1426 88 -54.5822 89 -57.8319 90 -55.5603
91 -55.5642 92 -57.6726 93 -55.3712 94 -55.4004 95 -55.3811
96 -55.3627 97 -57.3056 98 -57.2494 99 -55.3954 100 -54.4954
101 -54.3822 102 -55.8103 103 -54.2631 104 -54.4734 105 -55.4030
106 -53.7317 107 -53.7967 108 -53.5932 109 -53.9273 110 -53.9897
111 -70.2324 112 -70.5692 113 -70.8712 114 -70.8288 115 -70.6465
116 -70.5339 117 -70.5551 118 -70.6599 119 -71.1470 120 -70.7528
121 -77.2330 122 -75.7995 123 -75.7753 124 -75.8990 125 -75.9585
126 -76.8106 127 -76.0547 128 -76.1522 129 -76.1026 130 -76.1100
131 -77.2708 132 -76.0470 133 -75.8931 134 -75.4917 135 -75.7185
136 -77.1609 137 -75.8071 138 -75.9825 139 -75.9793 140 -75.8485
141 -77.0771 142 -76.6584 143 -76.3948 144 -76.0233 145 -75.9427
146 -37.9174 147 -38.0651 148 -37.5781 149 -37.5958 150 -37.7204
151 -37.7303 152 -37.4448 153 -37.4695 154 -37.7163 155 -37.6167
156 -38.3730 157 -38.1779 158 -37.2427 159 -37.3709 160 -36.9127
161 -37.2403 162 -37.2902 163 -37.3757 164 -37.5372 165 -37.3966
166 -38.2516 167 -38.0900 168 -37.2040 169 -37.6808 170 -37.3730
171 -37.4002 172 -37.5863 173 -37.6923 174 -38.0012 175 -37.8323
176 -38.1427 177 -38.2296 178 -37.2372 179 -37.6420 180 -37.3336
181 -37.1650 182 -37.8262 183 -38.0696 184 -38.1463 185 -37.7014
186 -38.2930 187 -38.3279 188 -37.6614 189 -37.6952 190 -37.5535
191 -37.7753 192 -36.8319 193 -36.9910 194 -37.2922 195 -37.5317
196 -39.8185 197 -36.7635
E-fermi : -0.3336 XC(G=0): -7.3924 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9527 2.00000
2 -22.6486 2.00000
3 -22.6456 2.00000
4 -22.6154 2.00000
5 -22.5888 2.00000
6 -22.5337 2.00000
7 -22.5178 2.00000
8 -22.4954 2.00000
9 -22.4154 2.00000
10 -22.4029 2.00000
11 -22.3648 2.00000
12 -22.3561 2.00000
13 -22.3169 2.00000
14 -22.2474 2.00000
15 -22.1807 2.00000
16 -22.0584 2.00000
17 -22.0399 2.00000
18 -21.9370 2.00000
19 -21.8807 2.00000
20 -21.8493 2.00000
21 -21.8458 2.00000
22 -21.8192 2.00000
23 -21.7628 2.00000
24 -21.6960 2.00000
25 -21.4575 2.00000
26 -20.2415 2.00000
27 -19.9182 2.00000
28 -19.8511 2.00000
29 -19.8368 2.00000
30 -19.7544 2.00000
31 -19.7171 2.00000
32 -19.6931 2.00000
33 -19.6676 2.00000
34 -19.6220 2.00000
35 -19.3432 2.00000
36 -18.1276 2.00000
37 -18.0665 2.00000
38 -17.9472 2.00000
39 -17.8998 2.00000
40 -17.7103 2.00000
41 -17.2434 2.00000
42 -17.0988 2.00000
43 -17.0801 2.00000
44 -16.9343 2.00000
45 -16.8636 2.00000
46 -16.8103 2.00000
47 -16.7294 2.00000
48 -16.6519 2.00000
49 -16.5515 2.00000
50 -16.3520 2.00000
51 -15.9805 2.00000
52 -15.9158 2.00000
53 -15.8235 2.00000
54 -15.7148 2.00000
55 -15.5811 2.00000
56 -15.3298 2.00000
57 -15.2411 2.00000
58 -15.2165 2.00000
59 -15.0367 2.00000
60 -14.9690 2.00000
61 -14.9523 2.00000
62 -14.7410 2.00000
63 -14.7078 2.00000
64 -14.6823 2.00000
65 -14.3850 2.00000
66 -14.2901 2.00000
67 -14.2583 2.00000
68 -14.1847 2.00000
69 -14.1551 2.00000
70 -14.1343 2.00000
71 -14.0457 2.00000
72 -13.9991 2.00000
73 -13.9490 2.00000
74 -13.9334 2.00000
75 -13.8816 2.00000
76 -13.8236 2.00000
77 -13.6653 2.00000
78 -13.5898 2.00000
79 -13.4436 2.00000
80 -13.3335 2.00000
81 -13.0034 2.00000
82 -12.8774 2.00000
83 -12.8489 2.00000
84 -12.7528 2.00000
85 -12.6192 2.00000
86 -12.5297 2.00000
87 -12.5178 2.00000
88 -12.4598 2.00000
89 -12.4058 2.00000
90 -12.2444 2.00000
91 -12.1330 2.00000
92 -11.9664 2.00000
93 -11.9339 2.00000
94 -11.7040 2.00000
95 -11.6738 2.00000
96 -11.5780 2.00000
97 -11.4199 2.00000
98 -11.4057 2.00000
99 -11.2724 2.00000
100 -11.1755 2.00000
101 -11.1398 2.00000
102 -11.0255 2.00000
103 -11.0007 2.00000
104 -10.9584 2.00000
105 -10.9372 2.00000
106 -10.8617 2.00000
107 -10.7971 2.00000
108 -10.6477 2.00000
109 -10.6102 2.00000
110 -10.5224 2.00000
111 -10.5017 2.00000
112 -10.4887 2.00000
113 -10.3751 2.00000
114 -10.3346 2.00000
115 -10.2941 2.00000
116 -10.2311 2.00000
117 -10.2217 2.00000
118 -10.1584 2.00000
119 -10.1386 2.00000
120 -10.0609 2.00000
121 -10.0073 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 904.81754 904.81754 904.81754
Ewald -3821.29912 43.38380 -3046.76316 -200.29717 2246.61968 1091.53717
Hartree 5979.19806 9616.90394 6479.23672 -321.47003 1143.78404 190.83202
E(xc) -2773.15835 -2775.08505 -2773.01271 0.98619 5.77239 4.84311
Local -10795.41823-18390.94590-12130.70844 548.54223 -3319.23830 -1203.40879
n-local -1260.75985 -1259.53372 -1258.67347 -8.10012 -0.23934 -5.07318
augment 136.99308 139.29670 140.71942 -0.37168 2.29764 0.25106
Kinetic 11612.20382 11708.46278 11670.29236 -17.96291 -79.04471 -75.03096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4230417 -12.6999029 -14.0917321 1.3265036 -0.0486003 3.9504350
in kB -11.4772329 -8.3659183 -9.2827701 0.8738193 -0.0320149 2.6023046
external PRESSURE = -9.7086404 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.481E+02 0.327E+02 -.605E+01 -.528E+02 -.363E+02 0.628E+01 0.469E+01 0.363E+01 -.239E+00 0.146E-03 0.362E-04 -.961E-04
0.656E+02 0.175E+02 0.126E+02 -.698E+02 -.196E+02 -.164E+02 0.415E+01 0.217E+01 0.378E+01 -.296E-03 -.886E-04 0.282E-03
0.653E+02 0.125E+02 -.862E+01 -.709E+02 -.127E+02 0.102E+02 0.557E+01 0.229E+00 -.157E+01 0.141E-03 0.125E-03 0.737E-03
-.621E+02 -.324E+02 -.493E+02 0.661E+02 0.341E+02 0.532E+02 -.402E+01 -.169E+01 -.385E+01 -.492E-03 -.239E-04 0.435E-03
-.709E+02 -.853E+01 -.317E+02 0.767E+02 0.828E+01 0.303E+02 -.576E+01 0.249E+00 0.138E+01 0.608E-04 -.193E-03 0.630E-03
0.114E+02 -.692E+01 0.420E+02 -.106E+02 0.722E+01 -.479E+02 -.780E+00 -.300E+00 0.588E+01 0.433E-03 -.365E-03 0.372E-03
0.483E+02 -.338E+02 0.471E+02 -.522E+02 0.366E+02 -.504E+02 0.384E+01 -.284E+01 0.333E+01 -.675E-04 -.332E-03 0.270E-03
-.156E+01 0.144E+02 -.593E+02 0.107E+01 -.141E+02 0.650E+02 0.480E+00 -.244E+00 -.569E+01 -.512E-03 0.796E-04 -.453E-03
-.373E+02 0.290E+02 -.384E+02 0.413E+02 -.316E+02 0.416E+02 -.400E+01 0.267E+01 -.318E+01 -.315E-03 0.480E-03 0.143E-03
-.402E+02 -.251E+02 -.945E+01 0.449E+02 0.287E+02 0.955E+01 -.473E+01 -.360E+01 -.973E-01 -.442E-03 -.743E-04 0.347E-04
0.555E+02 0.319E+02 0.182E+02 -.604E+02 -.353E+02 -.183E+02 0.486E+01 0.338E+01 0.102E+00 0.112E-04 0.272E-03 -.139E-03
0.413E+02 0.309E+02 0.388E+02 -.445E+02 -.354E+02 -.412E+02 0.322E+01 0.445E+01 0.243E+01 0.202E-03 0.286E-04 -.704E-04
0.475E+02 0.296E+02 0.116E+02 -.534E+02 -.296E+02 -.124E+02 0.589E+01 0.365E-01 0.830E+00 0.243E-03 0.165E-03 0.208E-03
-.455E+02 -.330E+02 -.473E+02 0.484E+02 0.373E+02 0.500E+02 -.282E+01 -.428E+01 -.277E+01 -.236E-03 -.214E-03 0.194E-03
-.680E+02 -.709E+01 -.523E+02 0.737E+02 0.642E+01 0.538E+02 -.576E+01 0.671E+00 -.153E+01 -.268E-03 -.742E-04 0.327E-03
0.612E+01 -.260E+02 -.576E+02 -.781E+01 0.276E+02 0.627E+02 0.170E+01 -.165E+01 -.517E+01 0.137E-04 0.272E-03 0.416E-03
0.732E+02 0.118E+02 0.158E+00 -.790E+02 -.126E+02 0.974E+00 0.574E+01 0.815E+00 -.112E+01 -.925E-05 -.107E-03 0.309E-03
-.338E+02 -.271E+02 0.651E+02 0.353E+02 0.296E+02 -.703E+02 -.152E+01 -.250E+01 0.515E+01 -.200E-03 -.156E-03 -.188E-03
-.410E+02 -.186E+02 0.139E+02 0.468E+02 0.197E+02 -.149E+02 -.576E+01 -.110E+01 0.986E+00 0.763E-04 -.110E-03 -.110E-03
-.407E+02 0.215E+02 0.632E+02 0.430E+02 -.228E+02 -.684E+02 -.232E+01 0.134E+01 0.526E+01 0.510E-04 -.156E-03 0.156E-04
0.245E+02 -.177E+02 -.565E+02 -.269E+02 0.191E+02 0.618E+02 0.241E+01 -.137E+01 -.522E+01 0.660E-04 -.116E-03 0.140E-03
0.230E+02 0.496E+02 0.548E+02 -.231E+02 -.546E+02 -.578E+02 0.709E-01 0.504E+01 0.301E+01 -.314E-03 0.986E-04 0.220E-03
0.381E+02 0.214E+02 0.612E+02 -.416E+02 -.221E+02 -.658E+02 0.353E+01 0.623E+00 0.462E+01 -.405E-03 0.594E-03 0.175E-03
-.395E+00 -.460E+02 -.370E+02 0.298E+00 0.511E+02 0.400E+02 0.971E-01 -.507E+01 -.295E+01 0.159E-03 -.125E-03 0.115E-05
-.277E+02 -.337E+02 -.466E+02 0.311E+02 0.342E+02 0.514E+02 -.335E+01 -.477E+00 -.476E+01 -.222E-03 0.935E-04 -.313E-03
0.379E+02 -.158E+02 -.444E+02 -.400E+02 0.172E+02 0.498E+02 0.208E+01 -.136E+01 -.535E+01 0.205E-03 0.522E-04 -.248E-03
0.439E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.184E+02 0.483E+01 -.310E+01 -.422E+00 0.141E-03 0.121E-03 -.361E-04
-.143E+02 0.260E+02 0.245E+02 0.165E+02 -.276E+02 -.295E+02 -.221E+01 0.151E+01 0.507E+01 -.269E-03 -.123E-03 -.723E-05
-.399E+02 0.358E+02 0.207E+02 0.449E+02 -.388E+02 -.212E+02 -.496E+01 0.293E+01 0.465E+00 -.343E-03 0.179E-03 0.541E-04
0.562E+02 0.227E+01 0.314E+02 -.618E+02 -.412E+01 -.357E+02 0.560E+01 0.184E+01 0.429E+01 0.231E-03 0.249E-04 0.656E-03
0.901E+01 -.181E+02 0.176E+02 -.119E+02 0.199E+02 -.224E+02 0.290E+01 -.182E+01 0.486E+01 -.200E-03 -.120E-03 0.157E-03
-----------------------------------------------------------------------------------------------
0.806E+01 0.476E+01 0.604E+02 0.231E-13 -.302E-12 0.391E-12 -.812E+01 -.479E+01 -.604E+02 0.235E-01 -.331E-01 -.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59610 5.99137 11.80770 -0.005736 -0.041740 0.022264
0.29391 6.68742 12.40258 -0.003303 -0.001697 -0.002150
0.37927 7.96208 11.82491 0.004663 0.008818 0.001357
12.76697 8.07953 10.79668 0.013251 -0.012190 0.015608
1.30480 8.90405 12.25876 -0.014807 -0.012672 -0.016733
2.12368 8.48495 13.29997 -0.002017 -0.006374 -0.005222
2.05206 7.20104 0.45597 -0.022557 -0.023679 -0.014039
1.13944 6.25122 0.01418 -0.004027 0.001338 -0.007766
2.90664 7.16795 1.66933 0.005948 0.004888 -0.003552
3.02126 9.31290 0.73393 0.012030 0.026474 0.002146
3.66714 9.06127 3.09595 -0.009270 0.009046 0.014715
4.59761 10.08818 3.23531 0.017021 0.011258 -0.008310
4.67801 10.80399 4.43029 -0.013593 -0.012620 0.006079
3.82150 10.46930 5.47721 0.011411 0.003753 -0.004298
2.89197 9.43096 5.34515 -0.003171 -0.015057 -0.029277
2.81428 8.72705 4.15759 0.013382 0.010900 -0.008242
4.46503 12.27121 6.98637 -0.002415 0.000914 0.012861
5.85310 12.37143 7.01406 0.009895 -0.013248 -0.008328
6.43543 0.03183 7.58196 0.002795 -0.003777 -0.000780
5.62480 1.04061 8.10345 0.015120 0.004330 0.013042
4.23213 0.94783 8.03053 0.008384 0.001554 0.004288
3.65732 13.29474 7.46704 -0.005626 0.008691 -0.000471
7.18264 2.06489 9.79411 0.018906 -0.039026 0.012316
7.30062 3.43377 10.36438 -0.009590 -0.001230 -0.011939
6.33904 4.24616 9.75564 -0.008346 0.017485 -0.002845
5.65179 3.44912 8.71830 0.012037 -0.003379 0.002150
6.13223 5.57611 10.10809 0.002081 -0.020616 -0.008027
7.00676 6.05907 11.07239 0.002957 0.001885 0.007188
7.98845 5.25454 11.65644 -0.000402 -0.017671 -0.003971
8.16051 3.91070 11.34648 0.005135 0.012247 0.013758
8.84381 6.10902 12.50550 0.005427 0.007521 0.017399
7.19974 7.45144 11.55445 -0.017280 0.038095 0.000157
9.26163 8.56540 12.49147 0.001050 -0.011388 0.000462
10.26962 8.50458 0.05582 0.019233 0.025099 0.001450
11.26263 9.47436 0.07974 -0.009493 0.008429 -0.010821
11.22824 10.52711 12.57289 0.009549 -0.002872 -0.013548
10.18767 10.63344 11.65176 0.000403 0.000670 -0.001984
9.20533 9.65077 11.60308 0.010623 0.000535 0.001235
12.58369 11.97251 0.40695 -0.017104 0.012384 -0.012646
0.45275 12.10376 0.77823 0.026381 -0.009362 -0.012601
0.77167 12.50279 2.08042 0.033534 0.000496 0.026740
13.21236 12.80251 2.97041 -0.014909 -0.005337 -0.025351
11.87722 12.77959 2.54586 -0.001498 -0.003108 -0.003688
11.55675 12.35009 1.27513 0.021282 -0.006387 -0.003827
12.56387 12.31393 5.25834 0.003644 -0.008630 -0.009459
12.61553 13.02976 6.53534 -0.019883 -0.010130 0.007407
0.19772 0.48019 6.46974 0.008097 0.012784 0.016111
0.68090 0.53275 5.04821 0.013538 0.008274 -0.008231
0.61578 1.17345 7.60121 0.001422 -0.003245 -0.001693
13.31524 0.96803 8.74739 0.024434 0.001551 -0.016632
12.15206 0.20423 8.72156 -0.012319 -0.015202 -0.019061
11.78729 12.88958 7.63603 0.034639 0.018284 -0.008137
11.45618 0.30830 10.01265 -0.001926 0.006984 0.003648
0.04581 1.49266 10.15897 0.003527 0.005013 -0.006140
11.92369 1.47268 12.16520 -0.011413 0.003531 0.009296
10.57357 1.48609 12.55784 -0.014421 -0.011101 -0.022882
10.20897 1.93191 0.42151 0.000466 0.011804 0.031794
11.18381 2.39759 1.30499 0.006791 -0.002659 0.027594
12.52948 2.36588 0.93515 -0.011384 0.001672 0.002395
12.90076 1.89356 13.08511 0.016581 -0.010203 -0.028735
9.78713 3.38770 3.05340 0.006255 -0.000514 0.019710
8.84206 4.02808 2.24532 0.006089 -0.003732 -0.000561
7.77344 4.70749 2.83414 0.011918 -0.012492 -0.009474
7.64178 4.74905 4.21935 -0.025491 0.022219 -0.003983
8.58272 4.09257 5.02395 -0.000634 -0.004072 0.008435
9.64492 3.40971 4.44797 0.000237 -0.002372 0.002492
5.40769 5.37635 5.37466 0.004497 0.014523 0.000521
5.13271 6.51860 6.31938 -0.017399 -0.002473 0.004784
6.24247 7.37239 6.30985 0.000558 0.014857 0.001690
7.18639 6.88280 5.28357 -0.026952 -0.015129 0.006467
6.39010 8.45208 7.17656 -0.016657 -0.002806 0.010651
5.32061 8.65889 8.03569 0.004464 0.006326 0.000904
4.16627 7.87471 7.99536 -0.004053 -0.006559 -0.001944
4.03991 6.77159 7.14820 -0.004607 0.002407 0.002910
3.16361 8.49950 8.90323 0.001301 0.007003 0.003099
5.12204 9.75924 9.00845 0.000655 -0.011135 -0.006781
3.05973 10.79097 9.97096 -0.001526 -0.006421 -0.000192
1.69676 10.94492 9.69595 -0.012538 0.001298 0.001950
1.02773 12.11419 10.04648 -0.005380 -0.000841 0.000926
1.73181 13.19341 10.58785 -0.002837 0.005737 0.006577
3.06220 12.99887 10.97317 -0.000139 0.000047 0.003199
3.71887 11.80154 10.69180 0.005838 -0.006480 0.004817
1.49307 3.64399 10.01007 0.006690 0.010788 -0.015029
0.09408 3.06635 10.16382 -0.012169 -0.000229 0.023001
12.56928 3.59190 9.17715 -0.013585 -0.000245 -0.009317
12.96537 4.30548 8.09810 0.021923 -0.002197 -0.001214
0.90340 4.53220 7.81940 -0.010934 -0.003603 0.007426
1.86001 4.18725 8.71107 0.014397 -0.006471 0.000881
11.07460 5.86503 7.89105 -0.000849 -0.009064 -0.026237
10.87147 6.99588 6.98219 0.002231 0.001968 -0.019664
11.51687 6.71457 5.76876 -0.008611 -0.005502 0.027335
12.30172 5.46993 5.95161 0.045398 -0.044055 -0.042181
11.39317 7.54198 4.65653 -0.006338 0.013265 -0.023627
10.63535 8.68730 4.87473 -0.000901 -0.006248 0.010742
10.11328 9.01610 6.12810 -0.008155 0.018877 -0.036640
10.18859 8.17750 7.22666 0.000108 -0.006687 0.023648
9.33581 10.26324 6.00655 0.008978 -0.000173 -0.012630
10.10154 9.67171 3.89830 -0.014519 0.015443 0.031013
8.61846 11.69785 4.12585 -0.011236 -0.021544 -0.002103
7.81985 11.58497 2.98397 -0.011990 0.019920 -0.003137
7.02378 12.65586 2.57683 -0.000801 -0.002122 -0.003669
7.02985 0.37112 3.32538 0.014504 -0.020402 0.006611
7.87413 0.49628 4.43348 0.002478 0.023488 0.010558
8.66911 12.90714 4.82951 0.005191 -0.002044 0.008407
5.58058 1.73029 1.93728 0.013825 0.003152 -0.020374
4.39331 2.45838 2.04366 -0.006830 0.000984 0.013249
3.75193 2.86994 0.87903 -0.016411 0.010307 -0.026183
4.27621 2.54983 13.02657 -0.000206 0.001468 -0.015177
5.46047 1.81872 12.94445 0.007888 -0.008839 -0.005225
6.13294 1.41635 0.69368 -0.015279 0.002092 0.013592
12.05307 6.88501 10.89448 -0.000000 -0.009379 0.012427
3.41236 8.48390 1.82197 -0.005842 0.021402 0.016781
6.18777 2.15104 8.78584 -0.000009 0.004130 0.003805
8.40245 7.44475 12.30458 -0.004833 0.008152 -0.000238
13.39689 13.01111 4.36559 0.004298 0.001719 -0.010821
12.28171 1.05137 10.85498 0.003116 0.012956 0.005077
6.71772 5.63007 4.86871 -0.000825 -0.012530 -0.011259
3.76477 9.66589 9.44247 -0.012933 -0.003198 0.001268
12.04385 5.03309 7.29514 0.019437 -0.017048 -0.016231
9.31207 10.57952 4.64476 -0.004790 0.007226 0.002344
3.78340 11.09597 6.69698 -0.000470 0.002450 -0.009892
12.17286 4.86854 12.05373 -0.000182 0.028785 -0.008567
12.52358 8.98430 10.01063 0.005747 -0.002523 0.000013
3.10419 6.24069 2.43945 -0.004180 -0.017565 -0.004561
3.32164 10.48854 0.59742 0.009147 -0.021529 0.004823
12.25847 11.47023 12.55796 -0.005794 -0.006016 -0.014379
7.76450 1.04949 10.13649 -0.017102 0.027607 -0.005946
4.79221 3.82173 7.93120 0.007720 0.015981 0.009094
9.76750 5.75048 13.21864 -0.016100 -0.003507 -0.009941
6.48676 8.42145 11.34233 0.010727 -0.014831 0.001977
10.93783 2.77586 2.61504 -0.003419 -0.003369 -0.007218
11.95370 11.28086 5.01661 0.010255 0.001427 -0.001556
1.50769 1.27130 4.54431 -0.002608 -0.009808 0.004833
10.34600 13.31620 10.26094 0.000076 0.002204 -0.001156
2.25510 3.71926 10.98028 0.012340 0.004218 -0.000128
1.23176 1.01078 10.79571 0.001486 -0.007152 -0.004245
4.71031 4.42626 5.08622 -0.016297 -0.002459 0.000737
8.18295 7.43804 4.84261 0.014626 0.018344 -0.004382
2.02340 8.10112 9.11191 -0.000566 -0.007597 0.001614
5.93301 10.60158 9.34590 0.005178 -0.000011 -0.000345
6.20001 1.44119 3.13931 0.000230 0.019245 0.010471
10.51737 5.65097 8.96600 -0.021135 -0.001744 0.029614
13.05297 4.91009 5.17152 -0.025992 0.012937 0.029700
8.77944 10.87848 6.91274 -0.012857 0.012288 0.015821
10.24032 9.69445 2.69047 0.009235 -0.006104 0.001020
1.34253 9.91227 11.85298 0.008629 0.003598 0.004766
1.04534 5.26542 0.46968 -0.004964 -0.009630 0.001225
5.23218 10.35711 2.39342 0.005997 0.000088 0.013239
5.38371 11.62634 4.52654 0.011572 0.007178 -0.004504
2.21244 9.21789 6.17040 -0.011928 -0.003999 0.002391
2.07347 7.93751 4.03903 -0.015084 -0.012356 0.007380
6.49480 11.56334 6.66911 -0.005243 0.011414 0.012857
7.51881 0.08914 7.67049 0.004500 0.000929 0.001614
3.61049 1.73154 8.45626 -0.006020 0.005041 -0.001317
2.58014 13.15062 7.46009 -0.002135 0.001506 0.007017
5.36906 6.19247 9.63641 -0.000529 0.013364 -0.000709
8.94070 3.30430 11.80604 0.003059 -0.006674 0.006016
10.29272 7.69671 0.77806 -0.003146 -0.009521 0.011372
12.03854 9.43115 0.84237 0.009552 0.000761 -0.008460
10.14203 11.48446 10.97609 0.002765 0.004702 -0.024335
8.40019 9.74034 10.87576 -0.014766 -0.000979 -0.015552
1.24864 11.83924 0.08235 -0.000124 0.004504 -0.004003
1.81135 12.53544 2.40765 0.012099 -0.008178 -0.033620
11.08345 13.07072 3.23370 -0.001445 -0.000052 -0.021899
10.51712 12.27539 0.96012 0.002616 0.007200 -0.009232
1.47935 1.83610 7.57040 -0.000256 -0.003048 0.000941
10.92514 12.22219 7.66890 -0.013807 -0.013208 -0.006523
9.81015 1.11349 11.87691 -0.002206 0.002901 0.020467
9.16167 1.89424 0.71936 0.002962 -0.003145 0.000709
13.28556 2.68760 1.65281 0.003646 -0.001781 0.004826
0.48586 1.85344 12.82334 0.017689 0.001087 0.023203
8.97639 4.06485 1.16772 0.002580 0.001072 0.008049
7.05788 5.24228 2.20935 -0.022977 0.012145 -0.016122
8.49021 4.14288 6.11079 -0.010951 0.003497 0.015445
10.39541 2.90582 5.05807 0.005939 -0.000350 0.021493
7.26373 9.10304 7.18557 0.004716 0.004329 -0.000825
3.14465 6.15439 7.13059 -0.007066 -0.002797 -0.002825
1.12207 10.14302 9.23951 0.001058 0.004297 -0.000167
13.42910 12.13722 9.88641 0.000159 0.000034 -0.001528
3.59162 0.33222 11.48478 -0.001311 0.001547 0.006178
4.75915 11.68217 10.98152 -0.002079 0.001912 0.007820
13.23420 3.36557 11.17473 0.006374 -0.001405 -0.022279
11.51310 3.42293 9.37964 -0.015995 -0.003273 0.009777
1.17487 5.01299 6.87948 0.001839 -0.003788 -0.009134
2.91315 4.40247 8.53175 -0.020083 -0.004222 0.000550
11.82497 7.29466 3.68640 0.004725 -0.006647 -0.002362
9.73657 8.42020 8.18864 -0.001490 0.001416 0.001930
7.79529 10.64747 2.42982 0.002987 -0.014185 -0.000014
6.36609 12.54166 1.71613 0.004552 0.001272 0.010997
7.86205 1.43265 4.98712 0.000488 0.007027 0.003699
9.30278 12.99847 5.70923 0.002196 0.009871 0.004643
4.00664 2.70507 3.03305 -0.005748 0.008911 0.011104
2.83291 3.45280 0.95501 -0.004425 0.006394 0.008580
5.87799 1.54094 11.97632 -0.005836 0.000304 0.008157
7.06897 0.86658 0.61749 0.026825 -0.014990 -0.008816
11.26694 6.63249 10.28732 -0.004353 -0.004793 0.003084
3.75808 2.87407 12.12633 -0.010783 0.002200 0.011819
-----------------------------------------------------------------------------------
total drift: -0.036141 -0.059925 0.011587
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4278350162 eV
energy without entropy= -1428.4745921124 energy(sigma->0) = -1428.44342071
d Force = 0.6673878E-04[-0.127E-04, 0.146E-03] d Energy = 0.5220590E-04 0.145E-04
d Force =-0.1005483E+01[-0.101E+01,-0.101E+01] d Ewald =-0.1005484E+01 0.107E-05
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--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4412604E-03 (-0.1290857E-01)
number of electron 692.0000046 magnetization
augmentation part 29.5245406 magnetization
free energy = -0.142842828152E+04 energy without entropy= -0.142847502645E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.2213135E-03 (-0.2819760E-03)
number of electron 692.0000046 magnetization
augmentation part 29.5250088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
0.8917
free energy = -0.142842850283E+04 energy without entropy= -0.142847523887E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1623800E-04 (-0.7355479E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5245549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4192
0.9540 1.8845
free energy = -0.142842848659E+04 energy without entropy= -0.142847527784E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.1361390E-05 (-0.4388669E-05)
number of electron 692.0000046 magnetization
augmentation part 29.5245549 magnetization
free energy = -0.142842848523E+04 energy without entropy= -0.142847521957E+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 -57.1059 2 -55.1913 3 -55.2106 4 -57.1294 5 -55.0501
6 -55.2569 7 -55.2731 8 -55.1576 9 -57.1947 10 -57.2180
11 -55.3091 12 -54.3921 13 -54.2753 14 -55.8261 15 -54.3319
16 -54.4471 17 -55.6372 18 -54.2218 19 -54.3168 20 -55.3628
21 -54.3724 22 -54.2102 23 -57.3838 24 -55.4925 25 -55.4885
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31 -57.3583 32 -57.4059 33 -55.2696 34 -54.0719 35 -54.0263
36 -55.3787 37 -53.8277 38 -54.0948 39 -55.5271 40 -54.0929
41 -54.2564 42 -55.1974 43 -54.2244 44 -54.0831 45 -57.2626
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121 -77.2330 122 -75.8011 123 -75.7741 124 -75.8982 125 -75.9605
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131 -77.2701 132 -76.0473 133 -75.8934 134 -75.4920 135 -75.7186
136 -77.1608 137 -75.8067 138 -75.9816 139 -75.9784 140 -75.8487
141 -77.0742 142 -76.6569 143 -76.3979 144 -76.0229 145 -75.9432
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151 -37.7305 152 -37.4447 153 -37.4691 154 -37.7159 155 -37.6162
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166 -38.2528 167 -38.0888 168 -37.2055 169 -37.6823 170 -37.3743
171 -37.4020 172 -37.5849 173 -37.6905 174 -38.0012 175 -37.8319
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181 -37.1652 182 -37.8245 183 -38.0702 184 -38.1473 185 -37.7005
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191 -37.7765 192 -36.8331 193 -36.9927 194 -37.2923 195 -37.5305
196 -39.8195 197 -36.7614
E-fermi : -0.3337 XC(G=0): -7.3924 alpha+bet : -6.2501
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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.450 -0.027 -0.313 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3821.42584 42.75770 -3047.97797 -201.03045 2246.33684 1090.99766
Hartree 5978.85855 9616.29656 6478.29622 -321.98146 1143.51725 190.71020
E(xc) -2773.14726 -2775.07492 -2773.00190 0.98566 5.77238 4.84168
Local -10794.94569-18389.70800-12128.59416 549.76152 -3318.65218 -1202.82400
n-local -1260.74845 -1259.52705 -1258.65507 -8.10043 -0.23638 -5.07159
augment 136.99331 139.29713 140.71737 -0.37093 2.29666 0.25078
Kinetic 11612.12721 11708.41348 11670.14361 -17.93519 -79.09521 -74.98396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4706360 -12.7275583 -14.2543751 1.3287135 -0.0606458 3.9207571
in kB -11.5085850 -8.3841359 -9.3899093 0.8752751 -0.0399497 2.5827546
external PRESSURE = -9.7608768 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.135E+02 -.764E+02 0.524E+02 0.146E+02 0.787E+02 -.355E+01 -.115E+01 -.225E+01 -.622E-03 -.285E-02 0.878E-03
-.556E+02 0.701E+02 -.962E+02 0.561E+02 -.707E+02 0.968E+02 -.528E+00 0.655E+00 -.588E+00 0.771E-03 -.177E-02 0.475E-03
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-----------------------------------------------------------------------------------------------
0.811E+01 0.475E+01 0.604E+02 -.570E-12 -.746E-12 -.419E-12 -.816E+01 -.479E+01 -.604E+02 0.124E-01 -.140E-01 -.238E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59563 5.99099 11.80799 0.003606 -0.017325 0.015926
0.29361 6.68721 12.40265 -0.000960 0.000065 -0.002157
0.37901 7.96188 11.82485 0.001182 0.000838 0.001505
12.76660 8.07913 10.79658 0.014688 -0.002262 0.012392
1.30473 8.90351 12.25859 -0.007691 -0.005448 -0.013015
2.12409 8.48460 13.29969 -0.005727 -0.006679 -0.006424
2.05243 7.20060 0.45573 -0.018350 -0.012364 -0.012965
1.13953 6.25118 0.01404 -0.009117 -0.006528 -0.007190
2.90694 7.16768 1.66925 0.005701 0.003327 -0.000040
3.02167 9.31289 0.73365 0.004929 0.005897 0.006004
3.66714 9.06110 3.09611 -0.001331 0.015405 0.007658
4.59783 10.08807 3.23560 0.010044 0.006178 -0.006020
4.67811 10.80394 4.43058 -0.010436 -0.009434 0.004362
3.82160 10.46938 5.47745 0.006963 -0.001262 -0.008662
2.89194 9.43100 5.34495 0.001325 -0.006862 -0.022037
2.81423 8.72698 4.15757 0.010423 0.008268 -0.006995
4.46495 12.27134 6.98673 -0.001614 -0.000919 0.010324
5.85298 12.37149 7.01428 0.011970 -0.009246 -0.005189
6.43544 0.03192 7.58219 0.004986 -0.006298 -0.003235
5.62500 1.04086 8.10355 0.011729 0.001352 0.011671
4.23236 0.94797 8.03071 0.004427 0.002509 0.003086
3.65734 13.29494 7.46728 -0.007297 0.008276 0.000715
7.18289 2.06475 9.79433 0.004009 -0.009793 0.005366
7.30070 3.43393 10.36443 -0.005133 -0.001362 -0.006675
6.33921 4.24644 9.75563 -0.004558 0.003531 -0.004809
5.65212 3.44920 8.71827 0.006613 0.002599 0.000804
6.13237 5.57618 10.10806 0.002306 -0.011746 -0.003850
7.00668 6.05920 11.07258 0.003981 0.002251 0.007438
7.98834 5.25462 11.65673 0.000645 -0.005963 0.000103
8.16048 3.91092 11.34682 0.002350 0.005979 0.007518
8.84383 6.10936 12.50589 -0.003906 0.001251 0.008958
7.19955 7.45182 11.55456 -0.007129 0.019386 0.001033
9.26162 8.56540 12.49140 0.002251 -0.008926 0.000861
10.26979 8.50498 0.05552 0.015073 0.015023 0.006252
11.26271 9.47467 0.07897 0.000580 0.005473 -0.001194
11.22862 10.52709 12.57193 0.003440 -0.002856 -0.012381
10.18777 10.63313 11.65112 0.004943 0.008977 -0.008078
9.20552 9.65047 11.60282 0.003515 0.004000 -0.004381
12.58398 11.97271 0.40585 -0.011220 0.007487 -0.012089
0.45315 12.10364 0.77722 0.014440 -0.005818 -0.003515
0.77225 12.50262 2.07954 0.022089 -0.001377 0.020455
13.21277 12.80236 2.96948 -0.010874 -0.004123 -0.015635
11.87760 12.77958 2.54484 0.002591 -0.004734 -0.003554
11.55717 12.35008 1.27402 0.020111 -0.002826 0.002716
12.56418 12.31359 5.25789 0.008391 -0.001078 -0.008504
12.61574 13.02957 6.53516 -0.004822 -0.004921 -0.008667
0.19815 0.48010 6.46960 -0.001039 0.003580 0.006421
0.68143 0.53273 5.04789 0.004001 -0.000136 -0.007889
0.61587 1.17327 7.60109 0.005350 -0.000438 -0.001321
13.31555 0.96807 8.74720 0.010161 -0.004480 -0.004727
12.15214 0.20420 8.72128 -0.004651 -0.002830 -0.002324
11.78778 12.88972 7.63577 0.019288 0.008136 -0.005607
11.45605 0.30843 10.01262 0.002497 0.009611 0.004775
0.04596 1.49274 10.15906 -0.000333 0.003893 -0.007425
11.92367 1.47265 12.16585 -0.008275 0.001153 -0.001118
10.57359 1.48603 12.55851 -0.011360 -0.004941 -0.010276
10.20895 1.93203 0.42233 0.009376 0.008439 0.023191
11.18392 2.39765 1.30577 0.000121 -0.004167 0.020385
12.52941 2.36590 0.93574 -0.006895 -0.001214 -0.004328
12.90089 1.89335 13.08561 0.007403 -0.004681 -0.017845
9.78726 3.38776 3.05419 0.010299 -0.003417 0.011111
8.84237 4.02783 2.24604 0.000284 0.001675 -0.009242
7.77342 4.70729 2.83419 0.005598 -0.007893 -0.014986
7.64124 4.74908 4.21922 -0.020782 0.020771 -0.002875
8.58223 4.09275 5.02389 -0.005804 -0.001313 0.015215
9.64459 3.40995 4.44847 0.009222 -0.008030 0.009919
5.40729 5.37641 5.37434 -0.001757 0.010444 0.003222
5.13232 6.51875 6.31935 -0.008894 -0.004703 -0.001627
6.24224 7.37258 6.30982 -0.003266 0.004655 -0.003616
7.18601 6.88280 5.28333 -0.009009 -0.002637 0.002162
6.38977 8.45203 7.17668 -0.010662 -0.001087 0.007699
5.32046 8.65880 8.03579 -0.002839 0.006159 0.005769
4.16609 7.87454 7.99547 -0.004168 0.000643 0.002530
4.03966 6.77167 7.14823 -0.005175 -0.000117 0.001446
3.16339 8.49934 8.90349 -0.000605 0.005874 0.003041
5.12185 9.75909 9.00864 0.000861 -0.008405 -0.005387
3.05959 10.79094 9.97133 -0.002817 -0.007707 -0.002348
1.69662 10.94509 9.69615 -0.011382 -0.002144 -0.000134
1.02766 12.11441 10.04667 -0.006980 -0.004030 -0.001231
1.73169 13.19352 10.58822 -0.005815 0.002614 0.003300
3.06197 12.99886 10.97342 0.000622 -0.000137 0.004134
3.71868 11.80157 10.69218 0.005889 -0.009970 0.002678
1.49338 3.64390 10.01008 -0.003086 0.013791 -0.019959
0.09431 3.06660 10.16372 -0.016768 -0.007365 0.035445
12.56906 3.59187 9.17740 -0.006732 0.003036 -0.013716
12.96520 4.30535 8.09818 0.020830 -0.003311 -0.003391
0.90313 4.53206 7.81935 -0.002991 -0.009535 0.017510
1.85986 4.18699 8.71117 0.012674 -0.001293 -0.013881
11.07440 5.86452 7.89069 -0.002130 -0.015731 -0.012780
10.87163 6.99559 6.98208 -0.002375 0.002405 -0.014320
11.51682 6.71441 5.76869 -0.005196 -0.001177 0.011774
12.30190 5.46962 5.95069 0.024304 -0.028579 -0.012956
11.39298 7.54217 4.65651 -0.006312 0.008882 -0.014130
10.63528 8.68753 4.87488 -0.000437 -0.007293 0.003493
10.11328 9.01623 6.12810 -0.008276 0.008272 -0.014941
10.18876 8.17714 7.22677 -0.000704 0.005366 0.009023
9.33570 10.26337 6.00708 0.005816 0.002961 -0.007979
10.10143 9.67202 3.89841 -0.009969 0.010336 0.027835
8.61844 11.69768 4.12615 -0.014832 -0.016080 -0.005038
7.81982 11.58518 2.98431 -0.014194 0.011860 -0.010986
7.02390 12.65630 2.57733 -0.003247 -0.011789 -0.012062
7.03008 0.37138 3.32576 0.004478 -0.008345 0.003227
7.87433 0.49647 4.43378 0.002887 0.021408 0.010964
8.66907 12.90703 4.82951 0.005330 0.002011 0.010160
5.58055 1.73038 1.93716 0.014567 0.002453 -0.016400
4.39320 2.45854 2.04353 -0.003896 0.000473 0.003368
3.75168 2.87027 0.87893 -0.011099 0.005111 -0.019153
4.27593 2.54987 13.02664 0.000366 0.000842 -0.023640
5.46029 1.81867 12.94450 0.004444 -0.007409 -0.003753
6.13299 1.41620 0.69362 -0.013278 0.002256 0.009783
12.05268 6.88485 10.89473 0.000947 -0.009934 0.012571
3.41252 8.48382 1.82196 -0.006884 0.018427 0.016045
6.18798 2.15126 8.78578 0.004132 -0.000841 0.006015
8.40222 7.44497 12.30483 -0.001170 0.006813 0.002357
13.39729 13.01094 4.36503 0.001022 0.002422 -0.008474
12.28165 1.05157 10.85524 0.000624 0.008762 -0.003673
6.71725 5.63023 4.86839 -0.001331 -0.013403 -0.010339
3.76458 9.66564 9.44282 -0.011267 0.001222 0.000544
12.04400 5.03264 7.29462 0.009789 -0.012352 -0.010984
9.31204 10.57955 4.64516 -0.007961 0.011249 0.000077
3.78347 11.09606 6.69719 -0.003844 0.000415 -0.009904
12.17231 4.86850 12.05364 -0.005740 0.006773 -0.001696
12.52335 8.98378 10.01013 0.008330 -0.007743 0.008022
3.10433 6.24045 2.43960 -0.005289 -0.010561 -0.010172
3.32204 10.48830 0.59721 0.011995 -0.005433 0.002760
12.25865 11.47016 12.55693 -0.002259 -0.001823 -0.010928
7.76438 1.04962 10.13686 -0.006068 0.006737 -0.001241
4.79236 3.82194 7.93131 0.009980 0.013256 0.009804
9.76763 5.75072 13.21876 -0.014609 -0.002632 -0.007538
6.48688 8.42172 11.34219 0.001453 -0.003806 0.000340
10.93807 2.77600 2.61571 -0.006626 -0.001886 -0.003146
11.95434 11.28041 5.01601 0.006401 0.001637 0.001574
1.50810 1.27113 4.54382 0.000966 -0.004889 0.005843
10.34578 13.31652 10.26102 0.003039 0.001778 -0.003152
2.25543 3.71958 10.98012 0.015324 0.001577 0.006644
1.23148 1.01062 10.79620 0.004642 -0.000551 -0.005799
4.71000 4.42612 5.08587 -0.009949 0.007162 0.004620
8.18296 7.43793 4.84226 -0.004318 0.009191 0.005227
2.02311 8.10106 9.11223 0.004207 -0.007236 -0.000825
5.93266 10.60164 9.34613 0.005144 -0.003277 -0.002729
6.19996 1.44157 3.13935 0.006072 0.012309 0.011474
10.51686 5.65018 8.96577 -0.008406 0.004293 0.009757
13.05276 4.91018 5.17060 -0.007306 -0.001487 0.013959
8.77924 10.87859 6.91347 -0.004610 0.004179 0.000396
10.24038 9.69486 2.69049 0.006685 -0.006279 0.009728
1.34233 9.91185 11.85299 0.008882 0.002578 0.004453
1.04521 5.26544 0.46965 -0.004483 -0.009554 0.001201
5.23252 10.35692 2.39389 0.007366 0.000702 0.010490
5.38367 11.62652 4.52690 0.010716 0.004679 -0.005555
2.21244 9.21839 6.17018 -0.015347 -0.006623 0.005086
2.07335 7.93741 4.03925 -0.013962 -0.010884 0.006456
6.49456 11.56330 6.66951 -0.004058 0.010480 0.012053
7.51887 0.08921 7.67062 0.003120 0.000259 0.001328
3.61068 1.73180 8.45615 -0.005838 0.005317 -0.000653
2.58009 13.15081 7.46045 0.000152 0.002310 0.006991
5.36937 6.19266 9.63640 -0.002132 0.013638 -0.001959
8.94064 3.30451 11.80645 0.002722 -0.006569 0.005882
10.29278 7.69720 0.77815 -0.002038 -0.004441 0.007526
12.03890 9.43132 0.84152 0.006196 0.001685 -0.011015
10.14210 11.48412 10.97517 0.002030 0.000534 -0.021503
8.40015 9.74011 10.87562 -0.012226 -0.001454 -0.013829
1.24844 11.83897 0.08127 0.009512 0.002498 -0.009764
1.81186 12.53513 2.40641 0.016647 -0.007863 -0.030376
11.08389 13.07081 3.23270 -0.002371 -0.000361 -0.021516
10.51760 12.27542 0.95912 -0.000244 0.006892 -0.010145
1.47927 1.83580 7.57054 0.006167 0.001597 -0.000321
10.92559 12.22236 7.66868 -0.014021 -0.013490 -0.006721
9.81025 1.11364 11.87775 -0.007585 -0.000087 0.015232
9.16180 1.89438 0.72021 -0.001059 -0.003506 0.001243
13.28514 2.68770 1.65357 0.007814 -0.001492 0.005221
0.48592 1.85327 12.82431 0.022402 0.000355 0.019791
8.97680 4.06460 1.16840 0.003175 0.000602 0.009317
7.05777 5.24202 2.20904 -0.016878 0.007916 -0.012942
8.48940 4.14314 6.11066 -0.010564 0.003537 0.016895
10.39517 2.90624 5.05885 0.002068 0.001701 0.020104
7.26336 9.10292 7.18565 0.006971 0.006241 -0.000461
3.14445 6.15454 7.13045 -0.009485 -0.004309 -0.002276
1.12196 10.14321 9.23936 0.002420 0.006967 0.001892
13.42907 12.13743 9.88634 0.000323 0.000511 -0.001031
3.59128 0.33218 11.48486 0.001804 0.004952 0.008905
4.75891 11.68221 10.98193 -0.000927 0.002014 0.008278
13.23460 3.36547 11.17498 0.007564 -0.001786 -0.026913
11.51297 3.42266 9.38004 -0.016331 -0.003236 0.009763
1.17469 5.01265 6.87936 0.001835 -0.003269 -0.009213
2.91292 4.40219 8.53158 -0.018178 -0.003570 0.000187
11.82457 7.29503 3.68637 0.006442 -0.007783 -0.005913
9.73682 8.41997 8.18865 -0.002535 0.000691 0.004847
7.79508 10.64767 2.42975 0.003006 -0.008349 0.003954
6.36601 12.54209 1.71657 0.007721 0.002012 0.014990
7.86246 1.43274 4.98750 0.000916 0.007631 0.004433
9.30287 12.99830 5.70888 0.006043 0.010720 0.011171
4.00679 2.70526 3.03276 -0.008488 0.010552 0.018070
2.83284 3.45318 0.95498 -0.007530 0.008265 0.008747
5.87752 1.54096 11.97629 -0.004643 -0.000556 0.006500
7.06931 0.86650 0.61717 0.019768 -0.011364 -0.007350
11.26665 6.63242 10.28758 -0.007010 -0.006220 0.000672
3.75759 2.87399 12.12623 -0.006737 0.000213 0.016545
-----------------------------------------------------------------------------------
total drift: -0.032067 -0.055958 0.014128
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4284852300 eV
energy without entropy= -1428.4752195667 energy(sigma->0) = -1428.44406334
d Force = 0.6324804E-03[ 0.461E-03, 0.804E-03] d Energy = 0.6502138E-03-0.177E-04
d Force = 0.1967590E+01[ 0.197E+01, 0.197E+01] d Ewald = 0.1967592E+01-0.144E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000650 1 .order -0.000632 -0.000804 -0.000461
(g-gl).g = 0.443E-02 g.g = 0.405E-02 gl.gl = 0.356E-02
g(Force) = 0.405E-02 g(Stress)= 0.000E+00 ortho = 0.910E-04
gamma = 1.24368
trial = 0.19327
opt step = 0.45294 (harmonic = 0.45294) maximal distance =0.00226186
next E = -1428.428777 (d E = -0.00094)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4771524E-04 (-0.2320369E-01)
number of electron 692.0000047 magnetization
augmentation part 29.5239862 magnetization
free energy = -0.142842853431E+04 energy without entropy= -0.142847527407E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.3850624E-03 (-0.4999529E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5248506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9259
0.9259
free energy = -0.142842891937E+04 energy without entropy= -0.142847565580E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.2697617E-04 (-0.1349769E-04)
number of electron 692.0000047 magnetization
augmentation part 29.5242109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
0.9478 1.9397
free energy = -0.142842889239E+04 energy without entropy= -0.142847570786E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.7663039E-07 (-0.8223006E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5242109 magnetization
free energy = -0.142842889232E+04 energy without entropy= -0.142847563494E+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 -57.1068 2 -55.1910 3 -55.2103 4 -57.1287 5 -55.0497
6 -55.2570 7 -55.2730 8 -55.1570 9 -57.1947 10 -57.2189
11 -55.3091 12 -54.3921 13 -54.2751 14 -55.8258 15 -54.3312
16 -54.4470 17 -55.6370 18 -54.2214 19 -54.3167 20 -55.3623
21 -54.3719 22 -54.2101 23 -57.3849 24 -55.4917 25 -55.4875
26 -57.4251 27 -55.3900 28 -55.4974 29 -55.4621 30 -55.3102
31 -57.3585 32 -57.4067 33 -55.2689 34 -54.0716 35 -54.0258
36 -55.3786 37 -53.8273 38 -54.0939 39 -55.5277 40 -54.0934
41 -54.2573 42 -55.1990 43 -54.2255 44 -54.0837 45 -57.2632
46 -55.2914 47 -55.3707 48 -57.2549 49 -55.2378 50 -55.4412
51 -55.2107 52 -55.1578 53 -56.9029 54 -57.4527 55 -55.3234
56 -54.1592 57 -54.2507 58 -55.6552 59 -54.1351 60 -54.2282
61 -55.9337 62 -54.3444 63 -54.5185 64 -55.3591 65 -54.6270
66 -54.4673 67 -57.1766 68 -55.3543 69 -55.3580 70 -57.2455
71 -55.1974 72 -55.3010 73 -55.3467 74 -55.2754 75 -57.2892
76 -57.1390 77 -55.2753 78 -54.1386 79 -54.1901 80 -55.7164
81 -54.0980 82 -54.1507 83 -56.4116 84 -54.9859 85 -54.9810
86 -55.9981 87 -55.1429 88 -54.5810 89 -57.8305 90 -55.5602
91 -55.5642 92 -57.6752 93 -55.3705 94 -55.3996 95 -55.3816
96 -55.3628 97 -57.3082 98 -57.2506 99 -55.3949 100 -54.4961
101 -54.3818 102 -55.8084 103 -54.2636 104 -54.4722 105 -55.4023
106 -53.7306 107 -53.7963 108 -53.5925 109 -53.9273 110 -53.9910
111 -70.2318 112 -70.5672 113 -70.8701 114 -70.8288 115 -70.6432
116 -70.5314 117 -70.5587 118 -70.6591 119 -71.1428 120 -70.7555
121 -77.2329 122 -75.8037 123 -75.7722 124 -75.8975 125 -75.9629
126 -76.8101 127 -76.0616 128 -76.1493 129 -76.1039 130 -76.1135
131 -77.2697 132 -76.0479 133 -75.8944 134 -75.4926 135 -75.7188
136 -77.1611 137 -75.8065 138 -75.9800 139 -75.9773 140 -75.8487
141 -77.0711 142 -76.6548 143 -76.4025 144 -76.0232 145 -75.9437
146 -37.9144 147 -38.0634 148 -37.5795 149 -37.5940 150 -37.7210
151 -37.7302 152 -37.4451 153 -37.4685 154 -37.7153 155 -37.6157
156 -38.3726 157 -38.1769 158 -37.2376 159 -37.3665 160 -36.9095
161 -37.2377 162 -37.2993 163 -37.3803 164 -37.5370 165 -37.3990
166 -38.2547 167 -38.0880 168 -37.2087 169 -37.6840 170 -37.3751
171 -37.4047 172 -37.5841 173 -37.6882 174 -38.0009 175 -37.8312
176 -38.1438 177 -38.2314 178 -37.2342 179 -37.6414 180 -37.3359
181 -37.1654 182 -37.8226 183 -38.0706 184 -38.1487 185 -37.6997
186 -38.2945 187 -38.3283 188 -37.6564 189 -37.6909 190 -37.5560
191 -37.7781 192 -36.8349 193 -36.9945 194 -37.2927 195 -37.5287
196 -39.8206 197 -36.7586
E-fermi : -0.3339 XC(G=0): -7.3925 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9464 2.00000
2 -22.6501 2.00000
3 -22.6457 2.00000
4 -22.6156 2.00000
5 -22.5903 2.00000
6 -22.5368 2.00000
7 -22.5082 2.00000
8 -22.4924 2.00000
9 -22.4224 2.00000
10 -22.4005 2.00000
11 -22.3600 2.00000
12 -22.3563 2.00000
13 -22.3150 2.00000
14 -22.2493 2.00000
15 -22.1842 2.00000
16 -22.0648 2.00000
17 -22.0449 2.00000
18 -21.9334 2.00000
19 -21.8829 2.00000
20 -21.8513 2.00000
21 -21.8441 2.00000
22 -21.8135 2.00000
23 -21.7608 2.00000
24 -21.6983 2.00000
25 -21.4607 2.00000
26 -20.2376 2.00000
27 -19.9192 2.00000
28 -19.8524 2.00000
29 -19.8376 2.00000
30 -19.7480 2.00000
31 -19.7099 2.00000
32 -19.6899 2.00000
33 -19.6672 2.00000
34 -19.6201 2.00000
35 -19.3431 2.00000
36 -18.1260 2.00000
37 -18.0651 2.00000
38 -17.9464 2.00000
39 -17.9008 2.00000
40 -17.7083 2.00000
41 -17.2428 2.00000
42 -17.1002 2.00000
43 -17.0799 2.00000
44 -16.9343 2.00000
45 -16.8626 2.00000
46 -16.8084 2.00000
47 -16.7296 2.00000
48 -16.6524 2.00000
49 -16.5515 2.00000
50 -16.3497 2.00000
51 -15.9802 2.00000
52 -15.9142 2.00000
53 -15.8228 2.00000
54 -15.7128 2.00000
55 -15.5792 2.00000
56 -15.3285 2.00000
57 -15.2379 2.00000
58 -15.2154 2.00000
59 -15.0389 2.00000
60 -14.9693 2.00000
61 -14.9517 2.00000
62 -14.7403 2.00000
63 -14.7070 2.00000
64 -14.6823 2.00000
65 -14.3839 2.00000
66 -14.2889 2.00000
67 -14.2585 2.00000
68 -14.1845 2.00000
69 -14.1545 2.00000
70 -14.1330 2.00000
71 -14.0452 2.00000
72 -13.9985 2.00000
73 -13.9489 2.00000
74 -13.9328 2.00000
75 -13.8812 2.00000
76 -13.8230 2.00000
77 -13.6655 2.00000
78 -13.5895 2.00000
79 -13.4433 2.00000
80 -13.3328 2.00000
81 -13.0022 2.00000
82 -12.8765 2.00000
83 -12.8488 2.00000
84 -12.7508 2.00000
85 -12.6185 2.00000
86 -12.5292 2.00000
87 -12.5173 2.00000
88 -12.4591 2.00000
89 -12.4049 2.00000
90 -12.2436 2.00000
91 -12.1325 2.00000
92 -11.9660 2.00000
93 -11.9341 2.00000
94 -11.7026 2.00000
95 -11.6743 2.00000
96 -11.5770 2.00000
97 -11.4193 2.00000
98 -11.4048 2.00000
99 -11.2710 2.00000
100 -11.1755 2.00000
101 -11.1387 2.00000
102 -11.0256 2.00000
103 -11.0004 2.00000
104 -10.9583 2.00000
105 -10.9368 2.00000
106 -10.8610 2.00000
107 -10.7980 2.00000
108 -10.6467 2.00000
109 -10.6098 2.00000
110 -10.5225 2.00000
111 -10.5013 2.00000
112 -10.4895 2.00000
113 -10.3746 2.00000
114 -10.3344 2.00000
115 -10.2935 2.00000
116 -10.2312 2.00000
117 -10.2219 2.00000
118 -10.1579 2.00000
119 -10.1387 2.00000
120 -10.0590 2.00000
121 -10.0073 2.00000
122 -9.9625 2.00000
123 -9.8729 2.00000
124 -9.7518 2.00000
125 -9.6674 2.00000
126 -9.5260 2.00000
127 -9.4226 2.00000
128 -9.3765 2.00000
129 -9.2775 2.00000
130 -9.1690 2.00000
131 -9.1350 2.00000
132 -9.0723 2.00000
133 -9.0548 2.00000
134 -8.9998 2.00000
135 -8.9065 2.00000
136 -8.8125 2.00000
137 -8.7743 2.00000
138 -8.7547 2.00000
139 -8.7366 2.00000
140 -8.6606 2.00000
141 -8.6512 2.00000
142 -8.4218 2.00000
143 -8.3573 2.00000
144 -8.3017 2.00000
145 -8.2366 2.00000
146 -8.0991 2.00000
147 -8.0648 2.00000
148 -8.0387 2.00000
149 -7.9713 2.00000
150 -7.8666 2.00000
151 -7.8220 2.00000
152 -7.8058 2.00000
153 -7.7571 2.00000
154 -7.7480 2.00000
155 -7.6753 2.00000
156 -7.6322 2.00000
157 -7.5873 2.00000
158 -7.5306 2.00000
159 -7.4879 2.00000
160 -7.3833 2.00000
161 -7.3460 2.00000
162 -7.3010 2.00000
163 -7.2547 2.00000
164 -7.1694 2.00000
165 -7.1522 2.00000
166 -7.1133 2.00000
167 -7.1008 2.00000
168 -7.0761 2.00000
169 -7.0747 2.00000
170 -7.0608 2.00000
171 -7.0080 2.00000
172 -6.9864 2.00000
173 -6.9770 2.00000
174 -6.9652 2.00000
175 -6.9218 2.00000
176 -6.8889 2.00000
177 -6.8703 2.00000
178 -6.8465 2.00000
179 -6.8115 2.00000
180 -6.7782 2.00000
181 -6.7664 2.00000
182 -6.7527 2.00000
183 -6.7025 2.00000
184 -6.6944 2.00000
185 -6.6423 2.00000
186 -6.6391 2.00000
187 -6.6166 2.00000
188 -6.5918 2.00000
189 -6.5414 2.00000
190 -6.5287 2.00000
191 -6.4751 2.00000
192 -6.4340 2.00000
193 -6.4136 2.00000
194 -6.3905 2.00000
195 -6.3536 2.00000
196 -6.3346 2.00000
197 -6.3307 2.00000
198 -6.3123 2.00000
199 -6.2925 2.00000
200 -6.2474 2.00000
201 -6.2290 2.00000
202 -6.1843 2.00000
203 -6.1488 2.00000
204 -6.1348 2.00000
205 -6.1025 2.00000
206 -6.0792 2.00000
207 -6.0638 2.00000
208 -6.0535 2.00000
209 -6.0087 2.00000
210 -5.9877 2.00000
211 -5.9620 2.00000
212 -5.9513 2.00000
213 -5.9058 2.00000
214 -5.8989 2.00000
215 -5.8728 2.00000
216 -5.8624 2.00000
217 -5.8449 2.00000
218 -5.8203 2.00000
219 -5.8097 2.00000
220 -5.7798 2.00000
221 -5.7557 2.00000
222 -5.7265 2.00000
223 -5.7113 2.00000
224 -5.6658 2.00000
225 -5.6458 2.00000
226 -5.6386 2.00000
227 -5.5936 2.00000
228 -5.5727 2.00000
229 -5.5292 2.00000
230 -5.5049 2.00000
231 -5.4882 2.00000
232 -5.4707 2.00000
233 -5.4662 2.00000
234 -5.4179 2.00000
235 -5.4064 2.00000
236 -5.3516 2.00000
237 -5.3276 2.00000
238 -5.3078 2.00000
239 -5.2787 2.00000
240 -5.2625 2.00000
241 -5.2373 2.00000
242 -5.2076 2.00000
243 -5.1886 2.00000
244 -5.1585 2.00000
245 -5.1368 2.00000
246 -5.1243 2.00000
247 -5.0738 2.00000
248 -5.0554 2.00000
249 -5.0462 2.00000
250 -5.0324 2.00000
251 -5.0087 2.00000
252 -4.9630 2.00000
253 -4.9285 2.00000
254 -4.9192 2.00000
255 -4.8880 2.00000
256 -4.8676 2.00000
257 -4.8028 2.00000
258 -4.7892 2.00000
259 -4.7718 2.00000
260 -4.7386 2.00000
261 -4.7228 2.00000
262 -4.6833 2.00000
263 -4.6464 2.00000
264 -4.5978 2.00000
265 -4.5787 2.00000
266 -4.5117 2.00000
267 -4.4419 2.00000
268 -4.3552 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
10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.454 -0.027 -0.314 -0.106 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3821.59488 41.91610 -3049.60901 -202.01435 2245.95814 1090.27190
Hartree 5978.42578 9615.45914 6477.01286 -322.65418 1143.15445 190.57100
E(xc) -2773.13076 -2775.05955 -2772.98553 0.98501 5.77236 4.83966
Local -10794.33116-18388.01968-12125.73076 551.37951 -3317.86297 -1202.06112
n-local -1260.72013 -1259.51555 -1258.61384 -8.10749 -0.22542 -5.07128
augment 136.99501 139.29872 140.71622 -0.36953 2.29545 0.25060
Kinetic 11612.04013 11708.35053 11669.94651 -17.89548 -79.16713 -74.91747
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4984629 -12.7527405 -14.4460110 1.3234848 -0.0751247 3.8832961
in kB -11.5269157 -8.4007245 -9.5161473 0.8718308 -0.0494876 2.5580776
external PRESSURE = -9.8145958 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.278E+02 -.337E+02 -.466E+02 0.312E+02 0.341E+02 0.514E+02 -.336E+01 -.477E+00 -.477E+01 -.899E-03 -.134E-03 -.358E-03
0.379E+02 -.158E+02 -.445E+02 -.400E+02 0.172E+02 0.499E+02 0.208E+01 -.136E+01 -.536E+01 0.128E-02 -.766E-03 -.444E-03
0.439E+02 -.294E+02 -.180E+02 -.487E+02 0.325E+02 0.184E+02 0.484E+01 -.310E+01 -.423E+00 0.859E-03 -.407E-03 0.450E-04
-.142E+02 0.260E+02 0.245E+02 0.164E+02 -.275E+02 -.296E+02 -.221E+01 0.151E+01 0.507E+01 -.280E-03 0.787E-04 0.494E-03
-.399E+02 0.358E+02 0.207E+02 0.448E+02 -.387E+02 -.212E+02 -.495E+01 0.292E+01 0.468E+00 -.121E-02 0.502E-03 0.147E-02
0.563E+02 0.231E+01 0.315E+02 -.619E+02 -.416E+01 -.358E+02 0.561E+01 0.184E+01 0.430E+01 0.271E-03 -.128E-03 0.525E-03
0.897E+01 -.180E+02 0.175E+02 -.119E+02 0.198E+02 -.223E+02 0.290E+01 -.182E+01 0.485E+01 0.695E-03 -.449E-03 0.120E-02
-----------------------------------------------------------------------------------------------
0.816E+01 0.477E+01 0.604E+02 -.195E-12 -.856E-12 -.423E-12 -.821E+01 -.480E+01 -.604E+02 0.171E-01 -.219E-01 -.285E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59500 5.99048 11.80839 0.016211 0.015998 0.007217
0.29321 6.68692 12.40275 0.001537 0.001910 -0.001363
0.37867 7.96161 11.82475 -0.004661 -0.010470 0.001384
12.76611 8.07859 10.79644 0.017330 0.010696 0.007203
1.30464 8.90279 12.25837 0.001468 0.005055 -0.007545
2.12463 8.48412 13.29931 -0.010328 -0.007707 -0.007968
2.05292 7.20001 0.45542 -0.012652 0.001891 -0.011954
1.13964 6.25112 0.01384 -0.015845 -0.016480 -0.006742
2.90735 7.16731 1.66915 0.005818 0.001867 0.004633
3.02223 9.31287 0.73327 -0.004096 -0.021182 0.010738
3.66714 9.06086 3.09633 0.009409 0.023848 -0.001848
4.59813 10.08792 3.23600 0.000302 -0.001005 -0.003525
4.67825 10.80389 4.43096 -0.006391 -0.005439 0.002230
3.82173 10.46948 5.47778 0.002220 -0.007049 -0.014359
2.89191 9.43106 5.34468 0.008500 0.004600 -0.012737
2.81415 8.72689 4.15753 0.006893 0.005236 -0.005275
4.46485 12.27152 6.98721 0.000097 -0.003417 0.005853
5.85282 12.37158 7.01458 0.015357 -0.003503 -0.000151
6.43546 0.03205 7.58250 0.008670 -0.010192 -0.006821
5.62527 1.04119 8.10368 0.007235 -0.002452 0.009920
4.23266 0.94816 8.03095 -0.000823 0.003872 0.001541
3.65736 13.29520 7.46761 -0.009584 0.007804 0.002347
7.18323 2.06455 9.79463 -0.015735 0.029345 -0.003694
7.30081 3.43415 10.36449 0.000898 -0.001571 0.000418
6.33943 4.24682 9.75560 0.000954 -0.013728 -0.007068
5.65255 3.44930 8.71823 -0.000456 0.011066 -0.000931
6.13256 5.57626 10.10803 0.002741 -0.000142 0.001690
7.00658 6.05939 11.07283 0.005502 0.002778 0.007947
7.98821 5.25473 11.65710 0.002046 0.009763 0.005679
8.16044 3.91122 11.34728 -0.001612 -0.003813 -0.000354
8.84385 6.10980 12.50642 -0.015548 -0.005503 -0.000008
7.19928 7.45233 11.55471 0.005837 -0.005978 0.002803
9.26162 8.56540 12.49130 0.003695 -0.005749 0.001248
10.27001 8.50552 0.05511 0.009377 0.000620 0.014922
11.26282 9.47510 0.07794 0.015187 0.000907 0.010955
11.22912 10.52706 12.57064 -0.004499 -0.002798 -0.011174
10.18791 10.63271 11.65026 0.009807 0.019373 -0.015519
9.20577 9.65007 11.60248 -0.005742 0.008333 -0.012211
12.58437 11.97298 0.40437 -0.002825 0.000977 -0.011385
0.45368 12.10347 0.77586 -0.001114 -0.000550 0.009540
0.77301 12.50239 2.07836 0.009327 -0.004510 0.011332
13.21331 12.80214 2.96822 -0.006682 -0.002221 -0.003886
11.87811 12.77957 2.54347 0.007515 -0.006201 -0.003272
11.55773 12.35006 1.27253 0.018852 0.002937 0.011005
12.56461 12.31314 5.25730 0.015389 0.008494 -0.008442
12.61602 13.02933 6.53492 0.015410 0.001988 -0.030181
0.19873 0.47998 6.46942 -0.013008 -0.008727 -0.006598
0.68215 0.53269 5.04746 -0.008704 -0.011573 -0.007897
0.61600 1.17302 7.60092 0.010165 0.002831 -0.000994
13.31596 0.96812 8.74694 -0.009799 -0.012872 0.011161
12.15226 0.20417 8.72090 0.005612 0.013618 0.019872
11.78844 12.88992 7.63543 -0.000391 -0.004920 -0.002560
11.45586 0.30861 10.01258 0.008110 0.013651 0.006707
0.04615 1.49285 10.15919 -0.006370 0.002265 -0.009158
11.92366 1.47261 12.16673 -0.004418 -0.000910 -0.014648
10.57361 1.48596 12.55941 -0.007703 0.003868 0.006249
10.20891 1.93221 0.42343 0.020039 0.004437 0.012953
11.18408 2.39774 1.30682 -0.008176 -0.006557 0.012113
12.52931 2.36591 0.93653 -0.001672 -0.005423 -0.013900
12.90106 1.89306 13.08628 -0.004811 0.002829 -0.001718
9.78744 3.38785 3.05525 0.017489 -0.008234 0.000574
8.84278 4.02751 2.24701 -0.008786 0.009262 -0.025589
7.77339 4.70703 2.83425 -0.003109 -0.001836 -0.022875
7.64052 4.74912 4.21906 -0.014669 0.019332 -0.000951
8.58157 4.09299 5.02380 -0.012000 0.001586 0.024030
9.64415 3.41028 4.44913 0.021298 -0.015671 0.019848
5.40676 5.37650 5.37392 -0.010326 0.005739 0.006484
5.13179 6.51894 6.31931 0.000720 -0.007650 -0.009976
6.24192 7.37282 6.30977 -0.008503 -0.009012 -0.010898
7.18550 6.88280 5.28301 0.014764 0.014126 -0.003966
6.38933 8.45197 7.17683 -0.002990 0.001183 0.004306
5.32026 8.65868 8.03592 -0.013039 0.005737 0.013123
4.16584 7.87432 7.99563 -0.005374 0.009347 0.008637
4.03932 6.77178 7.14826 -0.006928 -0.002531 0.000076
3.16310 8.49913 8.90385 -0.003329 0.004860 0.003096
5.12161 9.75890 9.00889 0.000655 -0.004730 -0.003139
3.05941 10.79090 9.97182 -0.004473 -0.009743 -0.004954
1.69644 10.94531 9.69641 -0.009589 -0.005290 -0.002287
1.02756 12.11471 10.04694 -0.008747 -0.009758 -0.003818
1.73153 13.19365 10.58872 -0.009261 -0.002160 -0.000924
3.06168 12.99883 10.97375 0.002070 -0.000592 0.004433
3.71841 11.80161 10.69270 0.006347 -0.015275 -0.000164
1.49379 3.64378 10.01010 -0.016932 0.017824 -0.027010
0.09463 3.06692 10.16359 -0.022988 -0.016732 0.052590
12.56876 3.59183 9.17775 0.001765 0.007713 -0.019200
12.96497 4.30518 8.09830 0.018096 -0.005482 -0.007745
0.90277 4.53186 7.81928 0.007475 -0.017671 0.031159
1.85966 4.18665 8.71131 0.011329 0.005143 -0.032975
11.07414 5.86383 7.89021 -0.003741 -0.025444 0.004470
10.87184 6.99520 6.98195 -0.008342 0.002731 -0.007533
11.51676 6.71419 5.76861 -0.000766 0.004610 -0.008842
12.30214 5.46920 5.94945 -0.005188 -0.007938 0.025977
11.39272 7.54243 4.65647 -0.006567 0.003448 -0.001457
10.63519 8.68785 4.87508 0.000774 -0.008801 -0.006037
10.11328 9.01641 6.12810 -0.009217 -0.005252 0.015078
10.18898 8.17665 7.22691 -0.001476 0.019833 -0.010378
9.33556 10.26353 6.00780 0.002244 0.006760 -0.003162
10.10128 9.67242 3.89855 -0.003833 0.003778 0.023723
8.61841 11.69746 4.12656 -0.018976 -0.009134 -0.008783
7.81977 11.58546 2.98478 -0.017124 0.001099 -0.020848
7.02405 12.65688 2.57800 -0.006772 -0.025444 -0.022414
7.03041 0.37173 3.32627 -0.008503 0.008180 -0.000721
7.87461 0.49673 4.43418 0.002598 0.019333 0.009996
8.66902 12.90689 4.82950 0.005609 0.007090 0.012353
5.58051 1.73050 1.93700 0.015175 0.001805 -0.012032
4.39306 2.45875 2.04336 0.001051 -0.001286 -0.009216
3.75135 2.87072 0.87880 -0.002723 -0.001627 -0.011734
4.27555 2.54992 13.02673 0.001694 -0.000114 -0.035349
5.46006 1.81860 12.94456 -0.001344 -0.005035 -0.001457
6.13307 1.41600 0.69353 -0.010896 0.002846 0.005822
12.05216 6.88463 10.89507 0.001314 -0.011464 0.013354
3.41272 8.48371 1.82196 -0.008116 0.013812 0.014839
6.18825 2.15156 8.78571 0.010429 -0.006801 0.009192
8.40192 7.44527 12.30518 0.003170 0.005566 0.006202
13.39782 13.01071 4.36428 -0.002470 0.003312 -0.006438
12.28157 1.05185 10.85560 -0.003134 0.003761 -0.014807
6.71662 5.63046 4.86796 -0.003648 -0.014409 -0.009493
3.76433 9.66529 9.44330 -0.009734 0.006406 0.000302
12.04420 5.03205 7.29393 -0.002740 -0.006607 -0.005417
9.31201 10.57959 4.64570 -0.012144 0.016355 -0.001467
3.78356 11.09619 6.69746 -0.008084 -0.001788 -0.008961
12.17157 4.86843 12.05353 -0.014528 -0.021994 0.006906
12.52305 8.98308 10.00946 0.010668 -0.016727 0.016691
3.10450 6.24013 2.43981 -0.006456 -0.002216 -0.016818
3.32258 10.48797 0.59694 0.016444 0.014187 -0.000303
12.25888 11.47006 12.55555 0.003681 0.003807 -0.010971
7.76421 1.04979 10.13737 0.007827 -0.019850 0.005747
4.79256 3.82223 7.93146 0.013655 0.010117 0.011273
9.76780 5.75105 13.21893 -0.012750 -0.000653 -0.004404
6.48704 8.42209 11.34200 -0.010246 0.011198 -0.002135
10.93839 2.77618 2.61660 -0.009317 0.000473 0.004705
11.95518 11.27982 5.01520 0.004163 0.001950 0.003573
1.50865 1.27090 4.54315 0.006102 0.000864 0.005839
10.34549 13.31694 10.26113 0.007734 0.002523 -0.006153
2.25587 3.72001 10.97990 0.020955 -0.001199 0.016320
1.23111 1.01042 10.79687 0.007312 0.008091 -0.005882
4.70957 4.42592 5.08540 -0.002523 0.019105 0.008727
8.18296 7.43779 4.84179 -0.029061 -0.003270 0.016919
2.02272 8.10098 9.11266 0.009488 -0.006949 -0.003184
5.93218 10.60172 9.34644 0.003900 -0.007329 -0.005174
6.19990 1.44208 3.13941 0.013941 0.003516 0.013855
10.51618 5.64911 8.96545 0.007680 0.010180 -0.017040
13.05247 4.91031 5.16936 0.016071 -0.019531 -0.008477
8.77898 10.87874 6.91446 0.005333 -0.006140 -0.017380
10.24046 9.69540 2.69051 0.003298 -0.005138 0.021892
1.34205 9.91129 11.85301 0.009220 0.001001 0.004104
1.04505 5.26545 0.46962 -0.003841 -0.009539 0.001213
5.23298 10.35665 2.39452 0.009058 0.001452 0.006972
5.38361 11.62676 4.52737 0.009672 0.001381 -0.006965
2.21246 9.21906 6.16987 -0.020160 -0.010217 0.008898
2.07319 7.93726 4.03954 -0.012550 -0.009019 0.005257
6.49424 11.56324 6.67005 -0.002646 0.009429 0.011047
7.51896 0.08930 7.67080 0.001283 -0.000617 0.000910
3.61094 1.73214 8.45601 -0.005639 0.005851 0.000280
2.58002 13.15106 7.46095 0.003257 0.003394 0.006928
5.36978 6.19292 9.63639 -0.004357 0.014043 -0.003733
8.94057 3.30480 11.80701 0.002301 -0.006338 0.005699
10.29286 7.69785 0.77827 -0.000511 0.002576 0.002259
12.03938 9.43156 0.84037 0.001606 0.002893 -0.014556
10.14220 11.48366 10.97394 0.001022 -0.004841 -0.017914
8.40011 9.73980 10.87543 -0.009016 -0.002050 -0.011710
1.24817 11.83860 0.07981 0.023020 -0.000363 -0.017921
1.81255 12.53472 2.40474 0.022778 -0.007498 -0.026059
11.08449 13.07092 3.23135 -0.003207 -0.000938 -0.021380
10.51825 12.27546 0.95777 -0.004205 0.006516 -0.011427
1.47916 1.83540 7.57072 0.014894 0.007907 -0.002043
10.92619 12.22260 7.66838 -0.014268 -0.013813 -0.007057
9.81039 1.11385 11.87887 -0.014573 -0.003987 0.008347
9.16196 1.89457 0.72135 -0.006799 -0.003984 0.002041
13.28459 2.68785 1.65458 0.013737 -0.000902 0.006142
0.48600 1.85305 12.82560 0.028966 -0.000578 0.015142
8.97736 4.06426 1.16933 0.004036 -0.000021 0.011054
7.05762 5.24167 2.20861 -0.008788 0.002327 -0.008836
8.48832 4.14350 6.11048 -0.010107 0.003629 0.019132
10.39483 2.90681 5.05991 -0.002968 0.004361 0.018419
7.26285 9.10276 7.18575 0.010026 0.008829 0.000030
3.14418 6.15474 7.13027 -0.012864 -0.006436 -0.001555
1.12180 10.14347 9.23916 0.004382 0.010698 0.004705
13.42902 12.13772 9.88624 0.000517 0.001140 -0.000389
3.59083 0.33211 11.48497 0.006176 0.009784 0.012686
4.75860 11.68227 10.98247 0.000680 0.002134 0.008870
13.23515 3.36533 11.17533 0.009288 -0.002431 -0.033626
11.51280 3.42229 9.38059 -0.016817 -0.003210 0.009759
1.17444 5.01219 6.87921 0.001816 -0.002535 -0.009314
2.91260 4.40180 8.53136 -0.015759 -0.002696 -0.000300
11.82404 7.29553 3.68634 0.008812 -0.009298 -0.010691
9.73714 8.41966 8.18865 -0.003854 -0.000301 0.008673
7.79480 10.64794 2.42965 0.003029 -0.000363 0.009330
6.36591 12.54267 1.71715 0.012393 0.003076 0.020756
7.86301 1.43288 4.98801 0.001468 0.008646 0.005467
9.30298 12.99808 5.70841 0.011447 0.011926 0.020220
4.00699 2.70551 3.03237 -0.012138 0.012774 0.027581
2.83274 3.45368 0.95493 -0.011864 0.010841 0.009025
5.87689 1.54099 11.97625 -0.003033 -0.001670 0.004350
7.06977 0.86639 0.61673 0.010236 -0.006458 -0.005350
11.26625 6.63234 10.28793 -0.010859 -0.008227 -0.002626
3.75692 2.87388 12.12610 -0.001025 -0.002572 0.023214
-----------------------------------------------------------------------------------
total drift: -0.030054 -0.052093 0.020201
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4288923163 eV
energy without entropy= -1428.4756349414 energy(sigma->0) = -1428.44447319
d Force = 0.3415966E-03[ 0.639E-04, 0.619E-03] d Energy = 0.4070862E-03-0.655E-04
d Force = 0.2641698E+01[ 0.264E+01, 0.264E+01] d Ewald = 0.2641697E+01 0.110E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.5476607E-03 (-0.9579111E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5231161 magnetization
free energy = -0.142842944005E+04 energy without entropy= -0.142847619393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.1532146E-03 (-0.2101368E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5236097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
0.9609
free energy = -0.142842959327E+04 energy without entropy= -0.142847637026E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1237272E-04 (-0.6390878E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5233287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4493
0.9619 1.9367
free energy = -0.142842958090E+04 energy without entropy= -0.142847639986E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.3373571E-06 (-0.3358966E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5233287 magnetization
free energy = -0.142842958056E+04 energy without entropy= -0.142847634929E+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 -57.1062 2 -55.1912 3 -55.2103 4 -57.1285 5 -55.0496
6 -55.2573 7 -55.2734 8 -55.1571 9 -57.1958 10 -57.2193
11 -55.3095 12 -54.3921 13 -54.2753 14 -55.8256 15 -54.3316
16 -54.4477 17 -55.6376 18 -54.2211 19 -54.3166 20 -55.3626
21 -54.3722 22 -54.2102 23 -57.3844 24 -55.4919 25 -55.4875
26 -57.4256 27 -55.3904 28 -55.4975 29 -55.4621 30 -55.3106
31 -57.3584 32 -57.4072 33 -55.2693 34 -54.0719 35 -54.0257
36 -55.3789 37 -53.8275 38 -54.0943 39 -55.5274 40 -54.0937
41 -54.2577 42 -55.1994 43 -54.2254 44 -54.0835 45 -57.2632
46 -55.2918 47 -55.3712 48 -57.2552 49 -55.2387 50 -55.4417
51 -55.2111 52 -55.1587 53 -56.9024 54 -57.4527 55 -55.3240
56 -54.1594 57 -54.2507 58 -55.6557 59 -54.1354 60 -54.2288
61 -55.9348 62 -54.3440 63 -54.5184 64 -55.3589 65 -54.6270
66 -54.4674 67 -57.1758 68 -55.3545 69 -55.3581 70 -57.2453
71 -55.1979 72 -55.3011 73 -55.3468 74 -55.2758 75 -57.2886
76 -57.1387 77 -55.2750 78 -54.1381 79 -54.1896 80 -55.7161
81 -54.0977 82 -54.1505 83 -56.4125 84 -54.9859 85 -54.9822
86 -55.9992 87 -55.1440 88 -54.5816 89 -57.8312 90 -55.5602
91 -55.5641 92 -57.6764 93 -55.3701 94 -55.3991 95 -55.3813
96 -55.3623 97 -57.3086 98 -57.2498 99 -55.3954 100 -54.4959
101 -54.3814 102 -55.8090 103 -54.2638 104 -54.4724 105 -55.4029
106 -53.7318 107 -53.7970 108 -53.5928 109 -53.9275 110 -53.9924
111 -70.2315 112 -70.5679 113 -70.8708 114 -70.8293 115 -70.6423
116 -70.5304 117 -70.5573 118 -70.6582 119 -71.1431 120 -70.7562
121 -77.2328 122 -75.8020 123 -75.7732 124 -75.8993 125 -75.9612
126 -76.8111 127 -76.0590 128 -76.1501 129 -76.1043 130 -76.1134
131 -77.2723 132 -76.0472 133 -75.8945 134 -75.4918 135 -75.7166
136 -77.1613 137 -75.8066 138 -75.9820 139 -75.9774 140 -75.8481
141 -77.0709 142 -76.6564 143 -76.4032 144 -76.0248 145 -75.9426
146 -37.9148 147 -38.0638 148 -37.5806 149 -37.5920 150 -37.7178
151 -37.7284 152 -37.4478 153 -37.4683 154 -37.7148 155 -37.6167
156 -38.3711 157 -38.1759 158 -37.2372 159 -37.3684 160 -36.9104
161 -37.2367 162 -37.2975 163 -37.3819 164 -37.5378 165 -37.3963
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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 904.81754 904.81754 904.81754
Ewald -3821.67634 40.72995 -3050.41445 -202.15880 2245.52967 1089.98838
Hartree 5978.17231 9614.59836 6476.12222 -322.93399 1142.82312 190.54778
E(xc) -2773.10350 -2775.03488 -2772.95870 0.98559 5.77230 4.83852
Local -10793.99483-18386.05261-12124.02088 551.84025 -3317.09252 -1201.79272
n-local -1260.69399 -1259.48262 -1258.58522 -8.11187 -0.21559 -5.06164
augment 136.99801 139.30241 140.71873 -0.37032 2.29331 0.25113
Kinetic 11611.89316 11708.23817 11669.75070 -17.89871 -79.23301 -74.91238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5876281 -12.8836814 -14.5700609 1.3521489 -0.1227130 3.8590629
in kB -11.5856523 -8.4869803 -9.5978638 0.8907129 -0.0808358 2.5421143
external PRESSURE = -9.8901655 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.399E+02 -.226E+02 0.248E+01 -.441E+02 0.260E+02 -.504E+01 0.416E+01 -.335E+01 0.255E+01 -.216E-03 -.695E-04 -.530E-04
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0.481E+02 0.326E+02 -.602E+01 -.528E+02 -.363E+02 0.625E+01 0.469E+01 0.362E+01 -.239E+00 -.409E-03 -.212E-03 -.134E-03
0.656E+02 0.175E+02 0.126E+02 -.698E+02 -.197E+02 -.164E+02 0.416E+01 0.217E+01 0.378E+01 -.725E-03 -.863E-04 -.307E-03
0.653E+02 0.125E+02 -.860E+01 -.709E+02 -.127E+02 0.102E+02 0.557E+01 0.230E+00 -.157E+01 -.957E-03 -.127E-03 0.308E-03
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0.113E+02 -.696E+01 0.421E+02 -.105E+02 0.726E+01 -.480E+02 -.782E+00 -.300E+00 0.589E+01 -.593E-03 -.828E-04 -.321E-03
0.483E+02 -.337E+02 0.471E+02 -.521E+02 0.366E+02 -.504E+02 0.384E+01 -.283E+01 0.332E+01 -.659E-03 -.162E-03 -.431E-04
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-----------------------------------------------------------------------------------------------
0.811E+01 0.483E+01 0.603E+02 0.963E-12 -.320E-12 -.462E-12 -.815E+01 -.488E+01 -.603E+02 0.616E-02 -.839E-02 -.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59482 5.99038 11.80871 0.002091 -0.001801 0.004233
0.29300 6.68678 12.40279 0.001295 -0.002357 0.000162
0.37841 7.96133 11.82472 0.002016 -0.003560 0.002555
12.76602 8.07840 10.79645 0.013889 -0.003147 0.013004
1.30460 8.90243 12.25816 0.002850 0.003467 -0.004287
2.12483 8.48374 13.29900 -0.007740 -0.003696 -0.005106
2.05306 7.19969 0.45510 -0.006814 0.001992 -0.005227
1.13952 6.25090 0.01365 -0.010655 -0.015032 -0.002412
2.90765 7.16711 1.66915 -0.000571 0.006448 -0.001716
3.02251 9.31261 0.73317 -0.001038 -0.002753 0.007148
3.66725 9.06100 3.09643 0.007143 0.017681 -0.006347
4.59830 10.08782 3.23619 0.000986 0.002228 0.000139
4.67825 10.80379 4.43121 0.005819 0.003375 -0.004187
3.82183 10.46946 5.47781 -0.000924 -0.005074 -0.008843
2.89199 9.43115 5.34437 -0.001806 0.003219 0.005895
2.81419 8.72690 4.15745 -0.000916 -0.002290 -0.005294
4.46479 12.27158 6.98756 0.001862 -0.002154 0.003294
5.85291 12.37159 7.01476 0.001667 0.002706 0.004141
6.43557 0.03200 7.58260 0.007098 -0.004319 -0.003491
5.62552 1.04135 8.10388 0.003300 -0.009535 0.005596
4.23283 0.94831 8.03111 -0.000769 0.006284 0.002066
3.65725 13.29545 7.46783 -0.000039 0.001854 0.001380
7.18324 2.06478 9.79476 -0.002168 0.005478 0.003470
7.30088 3.43427 10.36454 0.003945 0.000290 0.004786
6.33957 4.24688 9.75550 0.003638 -0.008015 -0.002334
5.65280 3.44950 8.71820 0.004398 0.007115 0.004365
6.13270 5.57630 10.10802 0.001458 0.005062 0.002444
7.00658 6.05953 11.07308 0.001766 0.001695 0.003655
7.98815 5.25491 11.65739 0.000950 0.006570 0.005187
8.16040 3.91135 11.34754 -0.001430 -0.004586 -0.001141
8.84368 6.11000 12.50673 -0.016922 -0.004922 -0.001725
7.19920 7.45255 11.55484 0.002803 -0.001395 0.001994
9.26166 8.56533 12.49126 0.008655 0.006299 -0.000585
10.27025 8.50584 0.05505 0.003240 -0.003461 0.012087
11.26307 9.47536 0.07747 0.010176 -0.000339 0.004488
11.22936 10.52701 12.56976 -0.002367 -0.001629 -0.005964
10.18810 10.63269 11.64957 0.002735 0.009865 -0.017118
9.20585 9.64993 11.60213 -0.004070 0.008740 -0.010522
12.58456 11.97315 0.40337 0.007705 -0.001613 -0.007166
0.45398 12.10337 0.77518 -0.000268 -0.000945 0.004255
0.77357 12.50221 2.07780 -0.001509 -0.006332 0.000430
13.21356 12.80199 2.96744 0.005538 -0.001291 0.004235
11.87849 12.77949 2.54263 0.007515 -0.003916 0.001914
11.55828 12.35008 1.27179 0.001498 0.001802 0.000207
12.56504 12.31298 5.25685 0.011915 0.003268 -0.011723
12.61636 13.02921 6.53442 0.007719 -0.000173 -0.017936
0.19891 0.47981 6.46923 -0.004680 -0.002967 -0.010581
0.68246 0.53253 5.04711 -0.005884 -0.008592 -0.009566
0.61620 1.17291 7.60080 0.003736 -0.001905 0.000486
13.31608 0.96800 8.74692 -0.003428 -0.005804 0.009060
12.15239 0.20431 8.72092 0.000665 0.005907 0.011756
11.78883 12.88997 7.63520 -0.004903 -0.007248 -0.002131
11.45585 0.30887 10.01264 0.004351 0.010459 0.004401
0.04619 1.49294 10.15915 -0.006522 0.001137 -0.002874
11.92360 1.47257 12.16706 -0.003095 -0.000931 -0.017328
10.57353 1.48596 12.56001 0.000139 0.006741 0.010293
10.20912 1.93236 0.42423 0.005803 -0.001712 0.004247
11.18408 2.39771 1.30758 -0.000962 -0.005187 0.006449
12.52924 2.36586 0.93682 0.003113 -0.003415 -0.002330
12.90110 1.89293 13.08665 -0.000553 0.003433 -0.001100
9.78775 3.38780 3.05587 0.002015 -0.000038 -0.001885
8.84292 4.02742 2.24727 -0.002385 0.003963 -0.008224
7.77333 4.70685 2.83401 -0.009720 0.003577 -0.015081
7.63993 4.74937 4.21895 0.003153 0.002394 -0.003296
8.58104 4.09315 5.02404 -0.008530 0.000421 0.010404
9.64414 3.41028 4.44976 0.005703 -0.004225 0.015587
5.40632 5.37662 5.37374 -0.002892 0.007841 0.004422
5.13149 6.51897 6.31917 -0.000283 -0.003972 -0.007416
6.24163 7.37286 6.30962 -0.008623 -0.005506 -0.006648
7.18537 6.88297 5.28278 -0.008985 -0.001191 0.004079
6.38904 8.45194 7.17698 -0.000434 0.000018 0.000327
5.31999 8.65867 8.03615 -0.008249 0.001323 0.007524
4.16563 7.87430 7.99583 -0.007297 0.005766 0.006107
4.03904 6.77182 7.14828 -0.004492 -0.001377 -0.000362
3.16289 8.49906 8.90409 0.000653 0.005750 0.002470
5.12148 9.75873 9.00901 -0.002678 0.002043 0.003491
3.05925 10.79077 9.97205 -0.006567 -0.005222 -0.002913
1.69621 10.94538 9.69654 -0.001530 -0.002524 -0.000069
1.02740 12.11478 10.04705 -0.005254 -0.007750 -0.002196
1.73132 13.19371 10.58899 -0.004674 -0.006356 -0.001661
3.06153 12.99881 10.97400 0.001406 -0.003834 0.003768
3.71833 11.80145 10.69301 -0.001460 -0.010553 -0.000838
1.49384 3.64391 10.00979 0.002187 0.014752 0.008204
0.09454 3.06692 10.16414 -0.010620 -0.013639 0.013933
12.56860 3.59189 9.17772 -0.002436 -0.000207 -0.004648
12.96505 4.30501 8.09827 0.008505 -0.006433 -0.007884
0.90264 4.53154 7.81960 0.007458 -0.002994 -0.002532
1.85968 4.18651 8.71100 0.008118 -0.003498 -0.013521
11.07394 5.86313 7.88998 -0.000635 -0.012632 -0.007960
10.87187 6.99500 6.98178 -0.008751 -0.001325 -0.002890
11.51672 6.71412 5.76845 0.001178 0.001330 -0.009485
12.30222 5.46886 5.94903 -0.004406 -0.004954 0.019723
11.39249 7.54262 4.65643 -0.000088 -0.003824 -0.005635
10.63514 8.68794 4.87512 -0.006213 -0.001655 0.000728
10.11317 9.01646 6.12828 -0.005848 -0.004385 0.009803
10.18910 8.17660 7.22687 -0.002974 0.015239 -0.003833
9.33550 10.26370 6.00818 0.003133 0.002731 -0.006897
10.10115 9.67271 3.89891 0.000226 0.000526 0.012186
8.61817 11.69721 4.12669 -0.021253 0.010661 -0.005502
7.81954 11.58563 2.98480 -0.011031 -0.009240 -0.016016
7.02406 12.65692 2.57813 -0.003768 -0.005986 -0.006591
7.03049 0.37203 3.32656 -0.006382 0.002701 -0.001708
7.87480 0.49710 4.43453 0.000825 0.006444 0.002640
8.66905 12.90689 4.82964 0.001126 0.005669 0.006500
5.58066 1.73060 1.93677 0.006352 0.005873 0.004615
4.39299 2.45886 2.04315 0.001438 0.000217 -0.004808
3.75112 2.87096 0.87858 0.002409 -0.005342 -0.009959
4.27535 2.54995 13.02636 0.007435 -0.004116 -0.012268
5.45990 1.81849 12.94458 -0.008275 -0.000641 -0.002964
6.13298 1.41591 0.69355 0.005505 -0.004676 -0.003587
12.05186 6.88437 10.89543 -0.001942 -0.006953 0.007502
3.41275 8.48381 1.82214 -0.010086 0.005461 0.006945
6.18854 2.15165 8.78578 0.008695 -0.003522 0.007789
8.40178 7.44551 12.30546 0.000510 0.001518 0.006162
13.39810 13.01061 4.36377 -0.002834 0.003521 -0.008728
12.28149 1.05205 10.85563 -0.003579 0.004324 -0.010398
6.71621 5.63042 4.86760 -0.009236 0.000527 -0.003040
3.76406 9.66517 9.44358 -0.005041 0.004512 -0.001727
12.04429 5.03162 7.29346 -0.002572 -0.009627 -0.001112
9.31184 10.57981 4.64599 -0.008644 0.008052 -0.000113
3.78352 11.09625 6.69751 -0.008304 -0.001345 -0.007718
12.17097 4.86814 12.05355 -0.005021 -0.004618 0.006078
12.52300 8.98248 10.00926 0.008490 -0.006773 0.007634
3.10453 6.23991 2.43973 -0.003574 -0.003588 -0.013317
3.32309 10.48795 0.59678 0.010013 -0.008373 0.000671
12.25907 11.47005 12.55462 0.005487 0.005720 -0.011383
7.76420 1.04965 10.13773 -0.004825 0.003527 -0.000749
4.79284 3.82252 7.93169 0.005708 0.011563 0.002559
9.76775 5.75124 13.21898 -0.009992 -0.000357 -0.000454
6.48701 8.42244 11.34187 -0.004672 0.003067 -0.000322
10.93846 2.77630 2.61718 -0.000754 -0.001906 0.008215
11.95573 11.27949 5.01476 0.007741 0.006755 0.004336
1.50904 1.27078 4.54283 0.002124 -0.003322 0.008215
10.34541 13.31722 10.26112 0.010690 0.004748 -0.006386
2.25637 3.72025 10.97996 -0.003424 -0.001878 -0.016927
1.23098 1.01039 10.79720 0.004591 0.009599 -0.006592
4.70930 4.42604 5.08523 -0.008936 0.013319 0.007337
8.18262 7.43767 4.84171 -0.008034 0.008319 0.007039
2.02260 8.10085 9.11287 0.002845 -0.008368 -0.001485
5.93195 10.60167 9.34656 0.001884 -0.009392 -0.005873
6.20003 1.44242 3.13960 0.011899 0.002700 0.004984
10.51587 5.64861 8.96507 0.005992 0.004713 -0.012239
13.05249 4.91015 5.16853 0.008080 -0.013781 0.000996
8.77890 10.87875 6.91484 0.003631 -0.003403 -0.013160
10.24055 9.69566 2.69079 0.000905 -0.002976 0.028692
1.34200 9.91097 11.85307 0.008938 0.002478 0.002286
1.04491 5.26535 0.46962 -0.004305 -0.010742 0.001077
5.23335 10.35651 2.39497 0.010278 0.002111 0.004041
5.38369 11.62692 4.52756 0.005016 -0.004754 -0.007310
2.21222 9.21933 6.16980 -0.013523 -0.008822 0.000627
2.07295 7.93707 4.03977 -0.005103 -0.001437 0.004282
6.49403 11.56332 6.67050 0.003592 0.001818 0.007179
7.51903 0.08935 7.67092 0.002801 -0.001275 0.000803
3.61102 1.73241 8.45594 -0.004219 0.005442 0.000695
2.58002 13.15125 7.46131 0.000361 0.003769 0.006693
5.36997 6.19324 9.63633 -0.001333 0.010553 -0.002081
8.94055 3.30490 11.80740 0.000002 -0.004767 0.004327
10.29290 7.69827 0.77837 0.000867 0.003867 0.002270
12.03968 9.43174 0.83953 0.006507 0.003810 -0.009241
10.14227 11.48333 10.97301 0.001265 -0.002280 -0.019142
8.39997 9.73959 10.87518 -0.006502 -0.002175 -0.009840
1.24828 11.83838 0.07874 0.021293 0.001207 -0.013555
1.81323 12.53439 2.40346 0.024539 -0.006806 -0.021495
11.08481 13.07098 3.23031 -0.003708 -0.001114 -0.019808
10.51857 12.27556 0.95684 0.003360 0.007323 -0.008057
1.47927 1.83525 7.57080 0.017110 0.009275 -0.003039
10.92637 12.22258 7.66812 -0.008767 -0.009531 -0.007053
9.81030 1.11393 11.87963 -0.017661 -0.005121 0.006278
9.16198 1.89464 0.72204 -0.001802 -0.003632 0.001270
13.28442 2.68792 1.65525 0.010808 -0.003430 0.000207
0.48639 1.85291 12.82654 0.021389 -0.000711 0.013856
8.97774 4.06406 1.17000 0.005802 0.000154 -0.001598
7.05743 5.24149 2.20826 -0.004679 -0.000671 -0.007565
8.48756 4.14375 6.11061 -0.010638 0.003970 0.021981
10.39460 2.90720 5.06075 0.001244 0.001024 0.022431
7.26268 9.10277 7.18581 0.006729 0.006641 0.000518
3.14388 6.15478 7.13014 -0.012333 -0.005664 -0.000912
1.12176 10.14375 9.23910 0.000857 0.006335 0.002620
13.42900 12.13790 9.88618 -0.003190 0.000958 -0.000756
3.59065 0.33219 11.48518 0.006075 0.008378 0.012296
4.75842 11.68233 10.98289 0.003323 0.000681 0.009233
13.23558 3.36522 11.17513 0.001575 0.003624 -0.011708
11.51251 3.42204 9.38102 -0.008432 -0.000384 0.005408
1.17431 5.01188 6.87901 -0.001976 -0.008500 0.003098
2.91223 4.40155 8.53122 -0.002449 0.000379 -0.003777
11.82383 7.29571 3.68619 0.007201 -0.008071 -0.007966
9.73729 8.41947 8.18876 -0.002719 -0.000972 0.006497
7.79467 10.64810 2.42971 0.002253 -0.000425 0.008470
6.36599 12.54304 1.71774 0.004252 0.000995 0.008955
7.86335 1.43306 4.98837 0.001615 0.013180 0.007895
9.30319 12.99810 5.70837 0.012465 0.011105 0.021821
4.00696 2.70581 3.03247 -0.008367 0.010206 0.018485
2.83255 3.45411 0.95502 -0.009361 0.008904 0.007695
5.87648 1.54099 11.97628 0.000125 -0.003892 0.001256
7.07016 0.86625 0.61642 -0.003127 0.000858 -0.003344
11.26589 6.63219 10.28810 -0.006074 -0.008179 0.001794
3.75652 2.87378 12.12630 -0.004721 0.000388 0.010447
-----------------------------------------------------------------------------------
total drift: -0.029385 -0.054810 0.012612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4295805581 eV
energy without entropy= -1428.4763492863 energy(sigma->0) = -1428.44517013
d Force = 0.6540285E-03[ 0.478E-03, 0.830E-03] d Energy = 0.6882419E-03-0.342E-04
d Force = 0.2073059E+01[ 0.207E+01, 0.207E+01] d Ewald = 0.2073059E+01 0.344E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000688 1 .order -0.000654 -0.000830 -0.000478
(g-gl).g = 0.251E-02 g.g = 0.323E-02 gl.gl = 0.405E-02
g(Force) = 0.323E-02 g(Stress)= 0.000E+00 ortho = 0.246E-03
gamma = 0.62003
trial = 0.24521
opt step = 0.57719 (harmonic = 0.57719) maximal distance =0.00220876
next E = -1428.429870 (d E = -0.00098)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.9482473E-04 (-0.1753221E-01)
number of electron 692.0000047 magnetization
augmentation part 29.5219664 magnetization
free energy = -0.142842967572E+04 energy without entropy= -0.142847642125E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2831624E-03 (-0.3808832E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5225458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9628
0.9628
free energy = -0.142842995888E+04 energy without entropy= -0.142847675065E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.2251267E-04 (-0.1122618E-04)
number of electron 692.0000047 magnetization
augmentation part 29.5221893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
0.9649 1.9581
free energy = -0.142842993637E+04 energy without entropy= -0.142847677601E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.1099615E-05 (-0.6010834E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5221893 magnetization
free energy = -0.142842993527E+04 energy without entropy= -0.142847670587E+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 -57.1051 2 -55.1919 3 -55.2106 4 -57.1286 5 -55.0498
6 -55.2580 7 -55.2739 8 -55.1573 9 -57.1974 10 -57.2195
11 -55.3105 12 -54.3924 13 -54.2756 14 -55.8256 15 -54.3323
16 -54.4487 17 -55.6379 18 -54.2206 19 -54.3164 20 -55.3626
21 -54.3724 22 -54.2103 23 -57.3834 24 -55.4923 25 -55.4874
26 -57.4262 27 -55.3907 28 -55.4979 29 -55.4622 30 -55.3110
31 -57.3585 32 -57.4076 33 -55.2695 34 -54.0724 35 -54.0259
36 -55.3794 37 -53.8277 38 -54.0946 39 -55.5274 40 -54.0940
41 -54.2584 42 -55.2007 43 -54.2258 44 -54.0837 45 -57.2634
46 -55.2923 47 -55.3718 48 -57.2554 49 -55.2392 50 -55.4421
51 -55.2115 52 -55.1595 53 -56.9024 54 -57.4531 55 -55.3250
56 -54.1600 57 -54.2508 58 -55.6561 59 -54.1357 60 -54.2295
61 -55.9356 62 -54.3433 63 -54.5181 64 -55.3582 65 -54.6266
66 -54.4672 67 -57.1754 68 -55.3549 69 -55.3584 70 -57.2460
71 -55.1985 72 -55.3015 73 -55.3470 74 -55.2762 75 -57.2879
76 -57.1385 77 -55.2744 78 -54.1374 79 -54.1888 80 -55.7153
81 -54.0969 82 -54.1500 83 -56.4127 84 -54.9862 85 -54.9838
86 -56.0007 87 -55.1454 88 -54.5828 89 -57.8328 90 -55.5601
91 -55.5642 92 -57.6775 93 -55.3696 94 -55.3986 95 -55.3813
96 -55.3620 97 -57.3095 98 -57.2493 99 -55.3952 100 -54.4958
101 -54.3806 102 -55.8089 103 -54.2633 104 -54.4720 105 -55.4031
106 -53.7329 107 -53.7976 108 -53.5928 109 -53.9277 110 -53.9940
111 -70.2306 112 -70.5692 113 -70.8716 114 -70.8299 115 -70.6421
116 -70.5305 117 -70.5554 118 -70.6573 119 -71.1441 120 -70.7574
121 -77.2324 122 -75.7988 123 -75.7751 124 -75.9013 125 -75.9590
126 -76.8109 127 -76.0554 128 -76.1519 129 -76.1048 130 -76.1129
131 -77.2746 132 -76.0465 133 -75.8940 134 -75.4910 135 -75.7138
136 -77.1609 137 -75.8065 138 -75.9855 139 -75.9770 140 -75.8481
141 -77.0694 142 -76.6589 143 -76.4030 144 -76.0258 145 -75.9413
146 -37.9154 147 -38.0643 148 -37.5821 149 -37.5894 150 -37.7136
151 -37.7262 152 -37.4514 153 -37.4680 154 -37.7142 155 -37.6181
156 -38.3692 157 -38.1747 158 -37.2367 159 -37.3711 160 -36.9117
161 -37.2354 162 -37.2953 163 -37.3841 164 -37.5386 165 -37.3927
166 -38.2578 167 -38.0831 168 -37.2110 169 -37.6798 170 -37.3697
171 -37.4010 172 -37.5906 173 -37.6842 174 -38.0009 175 -37.8361
176 -38.1418 177 -38.2316 178 -37.2371 179 -37.6427 180 -37.3338
181 -37.1663 182 -37.8371 183 -38.0660 184 -38.1403 185 -37.7111
186 -38.2909 187 -38.3256 188 -37.6558 189 -37.6991 190 -37.5598
191 -37.7781 192 -36.8290 193 -36.9937 194 -37.2938 195 -37.5211
196 -39.8176 197 -36.7670
E-fermi : -0.3341 XC(G=0): -7.3928 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9473 2.00000
2 -22.6498 2.00000
3 -22.6433 2.00000
4 -22.6243 2.00000
5 -22.5896 2.00000
6 -22.5366 2.00000
7 -22.5032 2.00000
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25 -21.4421 2.00000
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27 -19.9199 2.00000
28 -19.8534 2.00000
29 -19.8387 2.00000
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35 -19.3413 2.00000
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39 -17.8998 2.00000
40 -17.7084 2.00000
41 -17.2427 2.00000
42 -17.0975 2.00000
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44 -16.9324 2.00000
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46 -16.8091 2.00000
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49 -16.5510 2.00000
50 -16.3489 2.00000
51 -15.9788 2.00000
52 -15.9149 2.00000
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57 -15.2362 2.00000
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62 -14.7411 2.00000
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69 -14.1541 2.00000
70 -14.1326 2.00000
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72 -13.9970 2.00000
73 -13.9482 2.00000
74 -13.9312 2.00000
75 -13.8809 2.00000
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77 -13.6652 2.00000
78 -13.5886 2.00000
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84 -12.7518 2.00000
85 -12.6190 2.00000
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88 -12.4584 2.00000
89 -12.4044 2.00000
90 -12.2433 2.00000
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93 -11.9348 2.00000
94 -11.7014 2.00000
95 -11.6718 2.00000
96 -11.5774 2.00000
97 -11.4198 2.00000
98 -11.4057 2.00000
99 -11.2703 2.00000
100 -11.1754 2.00000
101 -11.1373 2.00000
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103 -11.0004 2.00000
104 -10.9573 2.00000
105 -10.9362 2.00000
106 -10.8597 2.00000
107 -10.7971 2.00000
108 -10.6460 2.00000
109 -10.6094 2.00000
110 -10.5229 2.00000
111 -10.5013 2.00000
112 -10.4888 2.00000
113 -10.3748 2.00000
114 -10.3345 2.00000
115 -10.2928 2.00000
116 -10.2301 2.00000
117 -10.2204 2.00000
118 -10.1579 2.00000
119 -10.1378 2.00000
120 -10.0592 2.00000
121 -10.0064 2.00000
122 -9.9623 2.00000
123 -9.8729 2.00000
124 -9.7522 2.00000
125 -9.6670 2.00000
126 -9.5262 2.00000
127 -9.4232 2.00000
128 -9.3764 2.00000
129 -9.2781 2.00000
130 -9.1694 2.00000
131 -9.1344 2.00000
132 -9.0722 2.00000
133 -9.0550 2.00000
134 -8.9991 2.00000
135 -8.9070 2.00000
136 -8.8125 2.00000
137 -8.7743 2.00000
138 -8.7544 2.00000
139 -8.7370 2.00000
140 -8.6602 2.00000
141 -8.6508 2.00000
142 -8.4225 2.00000
143 -8.3577 2.00000
144 -8.3015 2.00000
145 -8.2357 2.00000
146 -8.0985 2.00000
147 -8.0644 2.00000
148 -8.0390 2.00000
149 -7.9710 2.00000
150 -7.8667 2.00000
151 -7.8219 2.00000
152 -7.8055 2.00000
153 -7.7573 2.00000
154 -7.7484 2.00000
155 -7.6752 2.00000
156 -7.6322 2.00000
157 -7.5869 2.00000
158 -7.5304 2.00000
159 -7.4872 2.00000
160 -7.3832 2.00000
161 -7.3451 2.00000
162 -7.3008 2.00000
163 -7.2553 2.00000
164 -7.1695 2.00000
165 -7.1522 2.00000
166 -7.1134 2.00000
167 -7.0995 2.00000
168 -7.0759 2.00000
169 -7.0733 2.00000
170 -7.0593 2.00000
171 -7.0077 2.00000
172 -6.9862 2.00000
173 -6.9767 2.00000
174 -6.9639 2.00000
175 -6.9210 2.00000
176 -6.8888 2.00000
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180 -6.7784 2.00000
181 -6.7659 2.00000
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183 -6.7023 2.00000
184 -6.6945 2.00000
185 -6.6428 2.00000
186 -6.6389 2.00000
187 -6.6161 2.00000
188 -6.5915 2.00000
189 -6.5414 2.00000
190 -6.5282 2.00000
191 -6.4745 2.00000
192 -6.4340 2.00000
193 -6.4135 2.00000
194 -6.3906 2.00000
195 -6.3534 2.00000
196 -6.3343 2.00000
197 -6.3306 2.00000
198 -6.3121 2.00000
199 -6.2923 2.00000
200 -6.2469 2.00000
201 -6.2283 2.00000
202 -6.1850 2.00000
203 -6.1482 2.00000
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205 -6.1029 2.00000
206 -6.0792 2.00000
207 -6.0637 2.00000
208 -6.0540 2.00000
209 -6.0079 2.00000
210 -5.9875 2.00000
211 -5.9608 2.00000
212 -5.9506 2.00000
213 -5.9060 2.00000
214 -5.8988 2.00000
215 -5.8721 2.00000
216 -5.8625 2.00000
217 -5.8449 2.00000
218 -5.8196 2.00000
219 -5.8097 2.00000
220 -5.7795 2.00000
221 -5.7553 2.00000
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223 -5.7105 2.00000
224 -5.6656 2.00000
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229 -5.5290 2.00000
230 -5.5046 2.00000
231 -5.4877 2.00000
232 -5.4703 2.00000
233 -5.4666 2.00000
234 -5.4172 2.00000
235 -5.4058 2.00000
236 -5.3505 2.00000
237 -5.3264 2.00000
238 -5.3076 2.00000
239 -5.2787 2.00000
240 -5.2617 2.00000
241 -5.2364 2.00000
242 -5.2066 2.00000
243 -5.1877 2.00000
244 -5.1575 2.00000
245 -5.1356 2.00000
246 -5.1230 2.00000
247 -5.0727 2.00000
248 -5.0550 2.00000
249 -5.0463 2.00000
250 -5.0314 2.00000
251 -5.0082 2.00000
252 -4.9623 2.00000
253 -4.9288 2.00000
254 -4.9189 2.00000
255 -4.8871 2.00000
256 -4.8673 2.00000
257 -4.8025 2.00000
258 -4.7889 2.00000
259 -4.7720 2.00000
260 -4.7390 2.00000
261 -4.7229 2.00000
262 -4.6831 2.00000
263 -4.6467 2.00000
264 -4.5974 2.00000
265 -4.5787 2.00000
266 -4.5117 2.00000
267 -4.4422 2.00000
268 -4.3556 2.00000
269 -4.2892 2.00000
270 -4.2675 2.00000
271 -4.2453 2.00000
272 -4.1024 2.00000
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274 -4.0617 2.00000
275 -4.0349 2.00000
276 -3.9493 2.00000
277 -3.9459 2.00000
278 -3.8231 2.00000
279 -3.7690 2.00000
280 -3.6505 2.00000
281 -3.5602 2.00000
282 -3.5228 2.00000
283 -3.4097 2.00000
284 -3.3926 2.00000
285 -3.3720 2.00000
286 -3.3493 2.00000
287 -3.2131 2.00000
288 -3.0913 2.00000
289 -3.0204 2.00000
290 -2.9406 2.00000
291 -2.8895 2.00000
292 -2.8602 2.00000
293 -2.8282 2.00000
294 -2.8253 2.00000
295 -2.8048 2.00000
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298 -2.7066 2.00000
299 -2.6992 2.00000
300 -2.6334 2.00000
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303 -2.5540 2.00000
304 -2.5150 2.00000
305 -2.4681 2.00000
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310 -2.3260 2.00000
311 -2.3038 2.00000
312 -2.2744 2.00000
313 -2.2565 2.00000
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315 -2.1896 2.00000
316 -2.1726 2.00000
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336 -1.4239 2.00000
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341 -1.1531 2.00000
342 -0.8534 2.00149
343 -0.6781 2.03538
344 -0.5974 2.06864
345 -0.4950 1.98244
346 -0.4719 1.91206
347 0.5317 -0.00000
348 0.6308 -0.00000
349 0.8275 -0.00000
350 0.8879 -0.00000
351 1.0651 -0.00000
352 1.1976 -0.00000
353 1.6515 -0.00000
354 1.6712 -0.00000
355 1.8213 -0.00000
356 1.8452 -0.00000
357 1.8942 -0.00000
358 1.9555 -0.00000
359 1.9747 -0.00000
360 2.1580 -0.00000
361 2.2200 -0.00000
362 2.7290 -0.00000
363 2.9692 -0.00000
364 3.0675 -0.00000
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375 3.5995 -0.00000
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379 3.7462 -0.00000
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382 4.0539 -0.00000
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394 4.8801 -0.00000
395 4.9273 -0.00000
396 4.9949 0.00000
397 5.0165 0.00000
398 5.0374 0.00000
399 5.0604 0.00000
400 5.0876 0.00000
401 5.1086 0.00000
402 5.1512 0.00000
403 5.1612 0.00000
404 5.1905 0.00000
405 5.2787 0.00000
406 5.3075 0.00000
407 5.4401 0.00000
408 5.4856 0.00000
409 5.5374 0.00000
410 5.5985 0.00000
411 5.6730 0.00000
412 5.7397 0.00000
413 5.7752 0.00000
414 5.8728 0.00000
415 5.9471 0.00000
416 6.0192 0.00000
417 6.0588 0.00000
418 6.1569 0.00000
419 6.2146 0.00000
420 6.2441 0.00000
421 6.2852 0.00000
422 6.3446 0.00000
423 6.3940 0.00000
424 6.4306 0.00000
425 6.4424 0.00000
426 6.5007 0.00000
427 6.5852 0.00000
428 6.6345 0.00000
429 6.6613 0.00000
430 6.7411 0.00000
431 6.7733 0.00000
432 6.7890 0.00000
433 6.8032 0.00000
434 6.8542 0.00000
435 6.8658 0.00000
436 6.9208 0.00000
437 6.9543 0.00000
438 6.9872 0.00000
439 7.0063 0.00000
440 7.0579 0.00000
441 7.0762 0.00000
442 7.1005 0.00000
443 7.1519 0.00000
444 7.2039 0.00000
445 7.2123 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.449 -0.029 -0.313 -0.105 -0.003 -0.070
-4.356 2.232 0.284 0.051 0.240 0.067 0.003 0.045
-0.449 0.284 1.885 -0.200 0.247 0.204 -0.039 0.035
-0.029 0.051 -0.200 1.396 0.208 -0.039 0.118 0.027
-0.313 0.240 0.247 0.208 1.531 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 904.81754 904.81754 904.81754
Ewald -3821.78525 39.12381 -3051.50424 -202.35468 2244.95051 1089.60470
Hartree 5977.80288 9613.44976 6474.94954 -323.29620 1142.38296 190.49944
E(xc) -2773.06784 -2775.00290 -2772.92363 0.98640 5.77217 4.83709
Local -10793.52025-18383.41819-12121.75236 552.44986 -3316.06155 -1201.41157
n-local -1260.65742 -1259.43534 -1258.54116 -8.11411 -0.20601 -5.05344
augment 136.99875 139.30459 140.71890 -0.37183 2.29052 0.25187
Kinetic 11611.67820 11708.07973 11669.47489 -17.90911 -79.32046 -74.90624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7333798 -13.0810046 -14.7605171 1.3903101 -0.1918439 3.8218584
in kB -11.6816646 -8.6169647 -9.7233247 0.9158511 -0.1263750 2.5176062
external PRESSURE = -10.0073180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.803E+01 0.494E+01 0.602E+02 -.263E-12 -.391E-13 -.146E-12 -.806E+01 -.498E+01 -.602E+02 0.763E-02 -.126E-01 -.402E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59458 5.99023 11.80914 -0.016912 -0.026589 0.000471
0.29271 6.68659 12.40284 0.001265 -0.008048 0.002169
0.37806 7.96095 11.82466 0.011056 0.005845 0.004106
12.76591 8.07815 10.79646 0.009067 -0.022094 0.020838
1.30455 8.90194 12.25786 0.004521 0.001553 0.000386
2.12509 8.48324 13.29857 -0.005170 0.001664 -0.001576
2.05325 7.19925 0.45466 -0.000213 0.003448 0.004120
1.13936 6.25059 0.01339 -0.003821 -0.012229 0.004175
2.90807 7.16685 1.66914 -0.010317 0.011908 -0.010935
3.02288 9.31226 0.73305 0.002756 0.022527 0.002793
3.66740 9.06120 3.09657 0.003998 0.009770 -0.012904
4.59854 10.08768 3.23645 0.001803 0.006323 0.005145
4.67826 10.80366 4.43155 0.022068 0.015232 -0.013353
3.82197 10.46943 5.47784 -0.005478 -0.002462 -0.001179
2.89209 9.43127 5.34395 -0.015449 0.001310 0.030901
2.81424 8.72691 4.15734 -0.011543 -0.012419 -0.005235
4.46471 12.27166 6.98804 0.004204 -0.000308 -0.000560
5.85303 12.37160 7.01499 -0.016444 0.011227 0.009581
6.43572 0.03194 7.58273 0.005066 0.003340 0.000679
5.62585 1.04157 8.10414 -0.002023 -0.019385 -0.000301
4.23305 0.94852 8.03132 -0.000557 0.009491 0.003182
3.65712 13.29578 7.46814 0.012748 -0.004987 0.000363
7.18325 2.06510 9.79494 0.015917 -0.027894 0.012351
7.30098 3.43442 10.36460 0.008411 0.003611 0.012065
6.33976 4.24696 9.75537 0.007097 -0.000615 0.004106
5.65313 3.44976 8.71815 0.010987 0.001301 0.011673
6.13289 5.57637 10.10802 -0.000378 0.012181 0.003608
7.00658 6.05972 11.07341 -0.003774 0.000897 -0.002756
7.98808 5.25515 11.65778 -0.000381 0.002649 0.004216
8.16035 3.91152 11.34789 -0.001111 -0.005806 -0.002605
8.84345 6.11027 12.50715 -0.017840 -0.005275 -0.005572
7.19908 7.45286 11.55500 -0.001684 0.005190 0.000274
9.26171 8.56524 12.49121 0.015303 0.022301 -0.003303
10.27057 8.50627 0.05497 -0.005128 -0.009242 0.008702
11.26340 9.47571 0.07683 0.003505 -0.001684 -0.002989
11.22969 10.52695 12.56855 -0.000938 0.000435 0.000497
10.18837 10.63267 11.64864 -0.006410 -0.002556 -0.016740
9.20596 9.64975 11.60166 -0.002203 0.009206 -0.008255
12.58482 11.97338 0.40202 0.021855 -0.005402 -0.000673
0.45438 12.10323 0.77425 -0.001280 -0.001586 -0.000197
0.77433 12.50196 2.07704 -0.016759 -0.008948 -0.013765
13.21388 12.80179 2.96638 0.021211 0.000280 0.017815
11.87902 12.77938 2.54149 0.009168 -0.001874 0.007805
11.55903 12.35011 1.27078 -0.021942 -0.000332 -0.015867
12.56562 12.31275 5.25624 0.007114 -0.003836 -0.016825
12.61683 13.02904 6.53374 -0.001880 -0.001994 -0.000551
0.19916 0.47957 6.46898 0.005800 0.004813 -0.016265
0.68289 0.53232 5.04664 -0.001711 -0.002744 -0.011644
0.61646 1.17276 7.60065 -0.005100 -0.008162 0.002308
13.31625 0.96783 8.74690 0.004784 0.003748 0.006758
12.15257 0.20450 8.72093 -0.006255 -0.004376 0.001519
11.78935 12.89005 7.63489 -0.011690 -0.010797 -0.001553
11.45584 0.30923 10.01272 -0.000245 0.005834 0.001023
0.04624 1.49307 10.15910 -0.006869 -0.000430 0.005330
11.92351 1.47252 12.16752 -0.001798 -0.000666 -0.021201
10.57343 1.48597 12.56082 0.011524 0.011032 0.015484
10.20941 1.93257 0.42531 -0.012990 -0.010671 -0.008180
11.18407 2.39767 1.30860 0.008675 -0.002884 -0.000568
12.52914 2.36579 0.93722 0.009324 0.000412 0.011515
12.90116 1.89275 13.08716 0.005491 0.004122 0.000715
9.78817 3.38774 3.05672 -0.017590 0.010973 -0.004656
8.84311 4.02731 2.24763 0.005776 -0.002286 0.014381
7.77325 4.70661 2.83369 -0.018465 0.011248 -0.005502
7.63913 4.74971 4.21880 0.027057 -0.019777 -0.006669
8.58033 4.09337 5.02436 -0.004777 -0.000550 -0.007091
9.64413 3.41029 4.45060 -0.014869 0.010994 0.010765
5.40573 5.37679 5.37351 0.006850 0.011708 0.002660
5.13109 6.51900 6.31899 -0.001129 0.000492 -0.004048
6.24124 7.37292 6.30941 -0.007422 -0.001416 -0.001115
7.18520 6.88319 5.28246 -0.041774 -0.022141 0.015206
6.38864 8.45191 7.17717 0.003428 -0.001444 -0.005066
5.31963 8.65867 8.03647 -0.002253 -0.004225 0.000832
4.16535 7.87428 7.99609 -0.010531 0.001774 0.003793
4.03865 6.77187 7.14831 -0.001779 -0.000225 -0.000618
3.16260 8.49896 8.90442 0.006162 0.007169 0.001476
5.12129 9.75850 9.00916 -0.007289 0.011385 0.011544
3.05903 10.79058 9.97236 -0.009176 0.000862 -0.000660
1.69591 10.94548 9.69672 0.009435 0.000357 0.002589
1.02719 12.11486 10.04719 -0.000591 -0.005299 -0.000375
1.73104 13.19379 10.58937 0.001584 -0.012231 -0.002762
3.06133 12.99879 10.97433 0.001511 -0.007889 0.002194
3.71823 11.80124 10.69342 -0.011644 -0.004015 -0.002386
1.49390 3.64410 10.00937 0.028318 0.009669 0.057419
0.09442 3.06691 10.16488 0.005536 -0.009951 -0.038032
12.56839 3.59198 9.17768 -0.008153 -0.011027 0.014930
12.96515 4.30478 8.09824 -0.003383 -0.007728 -0.007758
0.90248 4.53111 7.82005 0.008049 0.016339 -0.047557
1.85970 4.18632 8.71058 0.002344 -0.015001 0.011906
11.07367 5.86218 7.88967 0.004248 0.005505 -0.024810
10.87190 6.99473 6.98154 -0.009249 -0.006753 0.003272
11.51666 6.71402 5.76824 0.003810 -0.002719 -0.010578
12.30232 5.46840 5.94846 -0.002543 -0.001150 0.010691
11.39218 7.54288 4.65638 0.008750 -0.013805 -0.011010
10.63508 8.68805 4.87518 -0.015746 0.007969 0.009729
10.11302 9.01652 6.12853 -0.001344 -0.003481 0.002819
10.18925 8.17654 7.22681 -0.005094 0.009310 0.004621
9.33542 10.26394 6.00869 0.005131 -0.002894 -0.011865
10.10096 9.67309 3.89941 0.005120 -0.004132 -0.002963
8.61785 11.69689 4.12687 -0.023649 0.037588 -0.000596
7.81924 11.58587 2.98484 -0.002638 -0.023120 -0.009710
7.02408 12.65698 2.57830 0.000537 0.019274 0.014102
7.03061 0.37244 3.32695 -0.002539 -0.003827 -0.002052
7.87506 0.49761 4.43501 -0.000433 -0.012627 -0.008162
8.66910 12.90689 4.82984 -0.005080 0.003814 -0.000910
5.58087 1.73072 1.93645 -0.005045 0.010981 0.028165
4.39289 2.45900 2.04287 0.000852 0.003485 0.000892
3.75081 2.87129 0.87829 0.008977 -0.010188 -0.007227
4.27508 2.54999 13.02587 0.015007 -0.009503 0.018857
5.45969 1.81836 12.94461 -0.017412 0.004631 -0.004574
6.13286 1.41580 0.69358 0.027832 -0.015153 -0.017741
12.05147 6.88401 10.89591 -0.005095 -0.000029 -0.001121
3.41278 8.48394 1.82237 -0.013385 -0.005191 -0.003439
6.18893 2.15178 8.78587 0.005949 0.000642 0.006107
8.40160 7.44584 12.30584 -0.002511 -0.004474 0.005653
13.39849 13.01048 4.36307 -0.004648 0.003873 -0.011908
12.28137 1.05232 10.85568 -0.004476 0.004571 -0.005151
6.71565 5.63036 4.86711 -0.015631 0.020627 0.006373
3.76370 9.66500 9.44397 0.001771 0.003016 -0.005310
12.04441 5.03104 7.29283 -0.003041 -0.012754 0.005922
9.31162 10.58011 4.64640 -0.003587 -0.003442 0.000863
3.78346 11.09632 6.69759 -0.009396 -0.001011 -0.007295
12.17015 4.86773 12.05357 0.008603 0.016803 0.005944
12.52293 8.98166 10.00900 0.006613 0.007431 -0.002126
3.10457 6.23962 2.43963 -0.000371 -0.004770 -0.009671
3.32378 10.48792 0.59656 0.000779 -0.036716 0.002114
12.25931 11.47004 12.55335 0.007989 0.008908 -0.009589
7.76420 1.04947 10.13822 -0.020831 0.033122 -0.009741
4.79322 3.82291 7.93199 -0.004645 0.013013 -0.008650
9.76768 5.75149 13.21904 -0.006511 -0.000612 0.004574
6.48698 8.42291 11.34169 0.001591 -0.007250 0.002044
10.93857 2.77646 2.61797 0.008892 -0.005414 0.010891
11.95647 11.27905 5.01418 0.010006 0.013450 0.006359
1.50958 1.27061 4.54240 -0.003364 -0.007675 0.011804
10.34531 13.31759 10.26111 0.014696 0.006307 -0.006857
2.25705 3.72058 10.98005 -0.036157 -0.003684 -0.060533
1.23080 1.01035 10.79763 0.002284 0.012776 -0.008927
4.70892 4.42619 5.08499 -0.016796 0.005868 0.006774
8.18216 7.43751 4.84161 0.018662 0.023530 -0.004206
2.02244 8.10067 9.11316 -0.005239 -0.010732 -0.000510
5.93163 10.60162 9.34673 0.000641 -0.012731 -0.007855
6.20020 1.44288 3.13987 0.008608 0.001750 -0.007869
10.51544 5.64793 8.96455 0.005734 -0.000071 -0.006116
13.05252 4.90994 5.16742 -0.000822 -0.007687 0.014575
8.77878 10.87877 6.91534 0.002030 -0.000328 -0.009942
10.24066 9.69601 2.69116 -0.002253 -0.001522 0.037280
1.34192 9.91054 11.85314 0.008555 0.004470 -0.000198
1.04471 5.26522 0.46961 -0.005006 -0.012449 0.000812
5.23386 10.35632 2.39559 0.011802 0.002979 0.000035
5.38380 11.62713 4.52783 -0.001323 -0.013128 -0.007883
2.21191 9.21970 6.16970 -0.004465 -0.006955 -0.010686
2.07262 7.93681 4.04008 0.004877 0.008730 0.002887
6.49373 11.56342 6.67110 0.012089 -0.008484 0.001885
7.51912 0.08941 7.67108 0.004858 -0.002262 0.000600
3.61114 1.73278 8.45583 -0.002349 0.004763 0.001187
2.58002 13.15150 7.46182 -0.003597 0.004247 0.006293
5.37023 6.19367 9.63627 0.002709 0.005825 0.000108
8.94052 3.30502 11.80793 -0.003079 -0.002774 0.002424
10.29295 7.69882 0.77850 0.002768 0.005561 0.002310
12.04008 9.43197 0.83839 0.013063 0.005063 -0.002025
10.14236 11.48289 10.97175 0.001568 0.001259 -0.020753
8.39979 9.73931 10.87485 -0.003229 -0.002352 -0.007399
1.24843 11.83809 0.07730 0.018887 0.003255 -0.007624
1.81414 12.53395 2.40172 0.026968 -0.005941 -0.015327
11.08523 13.07105 3.22891 -0.004425 -0.001533 -0.017736
10.51902 12.27569 0.95559 0.013665 0.008333 -0.003428
1.47942 1.83506 7.57091 0.020262 0.011206 -0.004495
10.92661 12.22255 7.66777 -0.001598 -0.003968 -0.007112
9.81018 1.11403 11.88065 -0.021849 -0.006681 0.003363
9.16200 1.89472 0.72298 0.005119 -0.003213 0.000032
13.28420 2.68802 1.65615 0.006877 -0.006916 -0.008055
0.48692 1.85273 12.82781 0.011029 -0.000872 0.011974
8.97824 4.06379 1.17091 0.008079 0.000385 -0.018852
7.05717 5.24126 2.20778 0.000913 -0.004758 -0.005978
8.48654 4.14409 6.11078 -0.011303 0.004361 0.025926
10.39429 2.90772 5.06189 0.007036 -0.003616 0.027822
7.26244 9.10278 7.18589 0.002399 0.003727 0.001134
3.14346 6.15483 7.12997 -0.011739 -0.004795 -0.000111
1.12171 10.14413 9.23902 -0.003918 0.000415 -0.000283
13.42897 12.13815 9.88610 -0.008246 0.000605 -0.001335
3.59039 0.33229 11.48546 0.005998 0.006472 0.011646
4.75818 11.68241 10.98347 0.006948 -0.001318 0.009569
13.23616 3.36507 11.17487 -0.009009 0.011882 0.018255
11.51210 3.42170 9.38161 0.002951 0.003368 -0.000567
1.17414 5.01148 6.87874 -0.007108 -0.016624 0.019853
2.91174 4.40120 8.53103 0.015423 0.004547 -0.008595
11.82355 7.29596 3.68599 0.005011 -0.006489 -0.004236
9.73749 8.41922 8.18891 -0.001149 -0.001930 0.003334
7.79449 10.64831 2.42979 0.001166 -0.000536 0.007165
6.36610 12.54355 1.71854 -0.007008 -0.001976 -0.007399
7.86381 1.43330 4.98886 0.001848 0.019308 0.011117
9.30346 12.99811 5.70832 0.013841 0.009968 0.023909
4.00692 2.70621 3.03260 -0.003285 0.006653 0.005998
2.83228 3.45469 0.95513 -0.005908 0.006134 0.005808
5.87593 1.54098 11.97632 0.004337 -0.006898 -0.002940
7.07068 0.86606 0.61599 -0.021161 0.010706 -0.000759
11.26540 6.63200 10.28833 0.000435 -0.008107 0.007742
3.75597 2.87365 12.12657 -0.009960 0.004438 -0.007344
-----------------------------------------------------------------------------------
total drift: -0.026473 -0.047699 0.015636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4299352704 eV
energy without entropy= -1428.4767058735 energy(sigma->0) = -1428.44552547
d Force = 0.3056818E-03[-0.353E-04, 0.647E-03] d Energy = 0.3547122E-03-0.490E-04
d Force = 0.2804839E+01[ 0.280E+01, 0.281E+01] d Ewald = 0.2804838E+01 0.363E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4010784E-03 (-0.8758020E-02)
number of electron 692.0000047 magnetization
augmentation part 29.5215937 magnetization
free energy = -0.142843033745E+04 energy without entropy= -0.142847711734E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1432999E-03 (-0.1895991E-03)
number of electron 692.0000047 magnetization
augmentation part 29.5219847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
0.9542
free energy = -0.142843048075E+04 energy without entropy= -0.142847725883E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1118345E-04 (-0.5217915E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5218627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
0.9555 1.9607
free energy = -0.142843046956E+04 energy without entropy= -0.142847729106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.2782181E-06 (-0.3267845E-05)
number of electron 692.0000047 magnetization
augmentation part 29.5218627 magnetization
free energy = -0.142843046929E+04 energy without entropy= -0.142847723695E+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 -57.1048 2 -55.1920 3 -55.2107 4 -57.1280 5 -55.0496
6 -55.2579 7 -55.2741 8 -55.1574 9 -57.1975 10 -57.2196
11 -55.3115 12 -54.3930 13 -54.2760 14 -55.8261 15 -54.3325
16 -54.4494 17 -55.6380 18 -54.2206 19 -54.3164 20 -55.3625
21 -54.3725 22 -54.2105 23 -57.3830 24 -55.4919 25 -55.4872
26 -57.4259 27 -55.3907 28 -55.4976 29 -55.4622 30 -55.3109
31 -57.3581 32 -57.4076 33 -55.2698 34 -54.0727 35 -54.0262
36 -55.3799 37 -53.8283 38 -54.0950 39 -55.5272 40 -54.0943
41 -54.2592 42 -55.2015 43 -54.2260 44 -54.0837 45 -57.2633
46 -55.2921 47 -55.3715 48 -57.2554 49 -55.2394 50 -55.4420
51 -55.2113 52 -55.1596 53 -56.9020 54 -57.4526 55 -55.3257
56 -54.1603 57 -54.2507 58 -55.6562 59 -54.1356 60 -54.2301
61 -55.9362 62 -54.3435 63 -54.5188 64 -55.3588 65 -54.6272
66 -54.4680 67 -57.1756 68 -55.3550 69 -55.3585 70 -57.2460
71 -55.1989 72 -55.3016 73 -55.3470 74 -55.2766 75 -57.2877
76 -57.1387 77 -55.2746 78 -54.1374 79 -54.1888 80 -55.7151
81 -54.0973 82 -54.1504 83 -56.4127 84 -54.9852 85 -54.9840
86 -56.0010 87 -55.1450 88 -54.5821 89 -57.8324 90 -55.5597
91 -55.5640 92 -57.6775 93 -55.3692 94 -55.3979 95 -55.3806
96 -55.3616 97 -57.3090 98 -57.2482 99 -55.3952 100 -54.4959
101 -54.3804 102 -55.8091 103 -54.2638 104 -54.4723 105 -55.4039
106 -53.7335 107 -53.7984 108 -53.5933 109 -53.9279 110 -53.9946
111 -70.2296 112 -70.5694 113 -70.8708 114 -70.8297 115 -70.6420
116 -70.5304 117 -70.5565 118 -70.6576 119 -71.1441 120 -70.7566
121 -77.2320 122 -75.7996 123 -75.7736 124 -75.9012 125 -75.9603
126 -76.8113 127 -76.0569 128 -76.1511 129 -76.1040 130 -76.1135
131 -77.2761 132 -76.0465 133 -75.8943 134 -75.4906 135 -75.7183
136 -77.1608 137 -75.8060 138 -75.9835 139 -75.9761 140 -75.8489
141 -77.0700 142 -76.6586 143 -76.4025 144 -76.0257 145 -75.9415
146 -37.9158 147 -38.0649 148 -37.5827 149 -37.5908 150 -37.7138
151 -37.7266 152 -37.4510 153 -37.4686 154 -37.7142 155 -37.6177
156 -38.3682 157 -38.1740 158 -37.2380 159 -37.3726 160 -36.9125
161 -37.2352 162 -37.2930 163 -37.3823 164 -37.5393 165 -37.3935
166 -38.2556 167 -38.0821 168 -37.2091 169 -37.6797 170 -37.3690
171 -37.3992 172 -37.5907 173 -37.6854 174 -37.9991 175 -37.8360
176 -38.1407 177 -38.2303 178 -37.2375 179 -37.6428 180 -37.3323
181 -37.1655 182 -37.8384 183 -38.0652 184 -38.1427 185 -37.7125
186 -38.2904 187 -38.3247 188 -37.6589 189 -37.7003 190 -37.5584
191 -37.7763 192 -36.8261 193 -36.9919 194 -37.2937 195 -37.5224
196 -39.8167 197 -36.7680
E-fermi : -0.3342 XC(G=0): -7.3929 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9460 2.00000
2 -22.6491 2.00000
3 -22.6421 2.00000
4 -22.6256 2.00000
5 -22.5898 2.00000
6 -22.5362 2.00000
7 -22.5031 2.00000
8 -22.4920 2.00000
9 -22.4196 2.00000
10 -22.3995 2.00000
11 -22.3631 2.00000
12 -22.3537 2.00000
13 -22.3152 2.00000
14 -22.2490 2.00000
15 -22.1819 2.00000
16 -22.0611 2.00000
17 -22.0439 2.00000
18 -21.9340 2.00000
19 -21.8811 2.00000
20 -21.8496 2.00000
21 -21.8446 2.00000
22 -21.8170 2.00000
23 -21.7591 2.00000
24 -21.6967 2.00000
25 -21.4519 2.00000
26 -20.2373 2.00000
27 -19.9197 2.00000
28 -19.8529 2.00000
29 -19.8384 2.00000
30 -19.7459 2.00000
31 -19.7076 2.00000
32 -19.6886 2.00000
33 -19.6670 2.00000
34 -19.6197 2.00000
35 -19.3404 2.00000
36 -18.1239 2.00000
37 -18.0641 2.00000
38 -17.9434 2.00000
39 -17.8992 2.00000
40 -17.7080 2.00000
41 -17.2418 2.00000
42 -17.0972 2.00000
43 -17.0788 2.00000
44 -16.9318 2.00000
45 -16.8625 2.00000
46 -16.8088 2.00000
47 -16.7276 2.00000
48 -16.6508 2.00000
49 -16.5507 2.00000
50 -16.3482 2.00000
51 -15.9781 2.00000
52 -15.9147 2.00000
53 -15.8234 2.00000
54 -15.7132 2.00000
55 -15.5795 2.00000
56 -15.3280 2.00000
57 -15.2349 2.00000
58 -15.2130 2.00000
59 -15.0365 2.00000
60 -14.9671 2.00000
61 -14.9503 2.00000
62 -14.7407 2.00000
63 -14.7057 2.00000
64 -14.6819 2.00000
65 -14.3829 2.00000
66 -14.2902 2.00000
67 -14.2568 2.00000
68 -14.1855 2.00000
69 -14.1540 2.00000
70 -14.1324 2.00000
71 -14.0454 2.00000
72 -13.9965 2.00000
73 -13.9478 2.00000
74 -13.9310 2.00000
75 -13.8809 2.00000
76 -13.8220 2.00000
77 -13.6649 2.00000
78 -13.5878 2.00000
79 -13.4437 2.00000
80 -13.3331 2.00000
81 -13.0008 2.00000
82 -12.8763 2.00000
83 -12.8467 2.00000
84 -12.7517 2.00000
85 -12.6188 2.00000
86 -12.5282 2.00000
87 -12.5159 2.00000
88 -12.4577 2.00000
89 -12.4041 2.00000
90 -12.2431 2.00000
91 -12.1326 2.00000
92 -11.9652 2.00000
93 -11.9344 2.00000
94 -11.7009 2.00000
95 -11.6724 2.00000
96 -11.5774 2.00000
97 -11.4195 2.00000
98 -11.4055 2.00000
99 -11.2700 2.00000
100 -11.1750 2.00000
101 -11.1368 2.00000
102 -11.0261 2.00000
103 -11.0003 2.00000
104 -10.9572 2.00000
105 -10.9360 2.00000
106 -10.8594 2.00000
107 -10.7970 2.00000
108 -10.6456 2.00000
109 -10.6092 2.00000
110 -10.5228 2.00000
111 -10.5009 2.00000
112 -10.4883 2.00000
113 -10.3746 2.00000
114 -10.3339 2.00000
115 -10.2925 2.00000
116 -10.2299 2.00000
117 -10.2198 2.00000
118 -10.1577 2.00000
119 -10.1375 2.00000
120 -10.0589 2.00000
121 -10.0058 2.00000
122 -9.9618 2.00000
123 -9.8725 2.00000
124 -9.7518 2.00000
125 -9.6665 2.00000
126 -9.5262 2.00000
127 -9.4230 2.00000
128 -9.3762 2.00000
129 -9.2781 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 904.81754 904.81754 904.81754
Ewald -3821.71325 38.34164 -3052.46181 -202.29641 2244.18393 1089.82395
Hartree 5977.72663 9612.82606 6474.08261 -323.44373 1141.87827 190.61161
E(xc) -2773.04570 -2774.98285 -2772.90250 0.98747 5.77141 4.83739
Local -10793.49827-18382.01871-12119.95679 552.58847 -3314.82271 -1201.69647
n-local -1260.62673 -1259.41263 -1258.52109 -8.11860 -0.20385 -5.05380
augment 137.00304 139.31093 140.72672 -0.37364 2.29057 0.25016
Kinetic 11611.51511 11707.97571 11669.35567 -17.93083 -79.34153 -74.92532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8216230 -13.1423121 -14.8596395 1.4127332 -0.2439167 3.8475249
in kB -11.7397938 -8.6573504 -9.7886205 0.9306221 -0.1606774 2.5345138
external PRESSURE = -10.0619216 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.656E+02 0.175E+02 0.126E+02 -.698E+02 -.197E+02 -.164E+02 0.416E+01 0.217E+01 0.378E+01 -.804E-03 -.467E-04 -.281E-03
0.653E+02 0.125E+02 -.857E+01 -.709E+02 -.127E+02 0.101E+02 0.557E+01 0.230E+00 -.157E+01 -.104E-02 -.181E-03 0.257E-03
-.621E+02 -.325E+02 -.493E+02 0.661E+02 0.341E+02 0.531E+02 -.401E+01 -.169E+01 -.385E+01 0.525E-03 0.143E-03 0.201E-03
-.709E+02 -.857E+01 -.316E+02 0.767E+02 0.832E+01 0.303E+02 -.576E+01 0.248E+00 0.136E+01 0.939E-03 0.218E-03 -.121E-03
0.113E+02 -.698E+01 0.422E+02 -.105E+02 0.728E+01 -.481E+02 -.787E+00 -.299E+00 0.590E+01 -.677E-03 -.153E-03 -.307E-03
0.483E+02 -.337E+02 0.471E+02 -.521E+02 0.365E+02 -.504E+02 0.383E+01 -.283E+01 0.332E+01 -.699E-03 -.244E-03 -.846E-04
-.150E+01 0.143E+02 -.593E+02 0.100E+01 -.141E+02 0.650E+02 0.488E+00 -.246E+00 -.569E+01 -.839E-04 -.430E-03 0.429E-04
-.372E+02 0.290E+02 -.385E+02 0.412E+02 -.316E+02 0.417E+02 -.400E+01 0.266E+01 -.319E+01 0.896E-04 -.302E-03 -.139E-03
-.402E+02 -.251E+02 -.940E+01 0.450E+02 0.287E+02 0.950E+01 -.473E+01 -.360E+01 -.952E-01 0.120E-03 0.492E-03 -.172E-03
0.555E+02 0.319E+02 0.182E+02 -.604E+02 -.353E+02 -.183E+02 0.486E+01 0.338E+01 0.108E+00 0.127E-03 -.140E-03 -.161E-03
0.413E+02 0.310E+02 0.389E+02 -.445E+02 -.354E+02 -.414E+02 0.322E+01 0.445E+01 0.244E+01 0.469E-03 0.591E-04 -.924E-05
0.476E+02 0.296E+02 0.117E+02 -.535E+02 -.296E+02 -.126E+02 0.589E+01 0.341E-01 0.837E+00 0.322E-03 0.181E-04 -.507E-04
-.456E+02 -.331E+02 -.472E+02 0.484E+02 0.373E+02 0.500E+02 -.282E+01 -.429E+01 -.277E+01 0.249E-03 0.391E-03 0.389E-03
-.680E+02 -.711E+01 -.522E+02 0.738E+02 0.644E+01 0.538E+02 -.577E+01 0.666E+00 -.154E+01 0.650E-04 0.338E-04 0.143E-03
0.606E+01 -.260E+02 -.577E+02 -.777E+01 0.277E+02 0.630E+02 0.170E+01 -.166E+01 -.520E+01 0.518E-03 0.290E-03 -.106E-03
0.731E+02 0.118E+02 0.112E+00 -.788E+02 -.126E+02 0.102E+01 0.572E+01 0.821E+00 -.113E+01 0.362E-04 -.911E-04 -.185E-03
-.338E+02 -.271E+02 0.651E+02 0.353E+02 0.296E+02 -.703E+02 -.152E+01 -.249E+01 0.514E+01 0.237E-03 -.315E-03 0.155E-05
-.411E+02 -.186E+02 0.140E+02 0.469E+02 0.197E+02 -.150E+02 -.578E+01 -.111E+01 0.991E+00 -.669E-04 -.167E-03 0.490E-04
-.406E+02 0.214E+02 0.632E+02 0.429E+02 -.228E+02 -.684E+02 -.231E+01 0.134E+01 0.526E+01 0.149E-03 -.241E-03 -.367E-04
0.244E+02 -.177E+02 -.565E+02 -.268E+02 0.191E+02 0.617E+02 0.241E+01 -.137E+01 -.522E+01 -.370E-03 0.342E-03 -.120E-03
0.229E+02 0.495E+02 0.548E+02 -.230E+02 -.546E+02 -.578E+02 0.701E-01 0.503E+01 0.301E+01 -.519E-03 0.352E-03 0.444E-03
0.382E+02 0.214E+02 0.612E+02 -.417E+02 -.221E+02 -.658E+02 0.355E+01 0.620E+00 0.463E+01 -.172E-03 0.727E-03 0.522E-03
-.440E+00 -.460E+02 -.371E+02 0.350E+00 0.510E+02 0.400E+02 0.924E-01 -.507E+01 -.295E+01 -.842E-03 -.449E-03 -.920E-03
-.278E+02 -.336E+02 -.466E+02 0.312E+02 0.341E+02 0.513E+02 -.336E+01 -.478E+00 -.476E+01 -.573E-03 -.135E-03 -.237E-03
0.378E+02 -.158E+02 -.444E+02 -.399E+02 0.171E+02 0.497E+02 0.208E+01 -.136E+01 -.535E+01 0.937E-03 -.549E-03 -.286E-03
0.438E+02 -.294E+02 -.180E+02 -.486E+02 0.325E+02 0.185E+02 0.483E+01 -.310E+01 -.430E+00 0.602E-03 -.258E-03 -.145E-03
-.142E+02 0.260E+02 0.245E+02 0.165E+02 -.275E+02 -.296E+02 -.220E+01 0.151E+01 0.508E+01 -.339E-03 0.245E-03 0.454E-03
-.398E+02 0.358E+02 0.207E+02 0.447E+02 -.387E+02 -.212E+02 -.494E+01 0.291E+01 0.472E+00 -.806E-03 0.330E-03 0.960E-03
0.563E+02 0.232E+01 0.316E+02 -.619E+02 -.416E+01 -.359E+02 0.560E+01 0.184E+01 0.430E+01 0.751E-04 -.132E-03 0.275E-03
0.902E+01 -.180E+02 0.175E+02 -.119E+02 0.198E+02 -.224E+02 0.291E+01 -.182E+01 0.486E+01 0.657E-03 -.352E-03 0.966E-03
-----------------------------------------------------------------------------------------------
0.804E+01 0.494E+01 0.601E+02 -.716E-12 0.242E-12 0.565E-12 -.807E+01 -.497E+01 -.601E+02 0.474E-02 -.136E-01 -.557E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59427 5.98990 11.80943 -0.014978 -0.013352 -0.005661
0.29252 6.68639 12.40290 0.000560 -0.010844 0.002814
0.37792 7.96074 11.82467 0.012223 0.003063 0.005379
12.76592 8.07778 10.79665 0.000186 -0.015450 0.008566
1.30455 8.90162 12.25767 0.006620 0.002586 0.001897
2.12522 8.48291 13.29826 -0.000913 0.005349 0.003440
2.05337 7.19898 0.45440 0.000145 0.002664 0.005995
1.13921 6.25027 0.01325 0.002265 -0.007120 0.008449
2.90826 7.16678 1.66904 -0.013547 0.007651 -0.008958
3.02316 9.31222 0.73298 -0.005185 0.002841 -0.000799
3.66754 9.06141 3.09655 -0.006072 -0.001445 -0.008562
4.59872 10.08765 3.23667 0.005682 0.009705 0.001612
4.67846 10.80370 4.43166 0.016659 0.010695 -0.010188
3.82202 10.46938 5.47785 -0.003668 0.001269 0.000558
2.89203 9.43137 5.34394 -0.016132 -0.003991 0.022484
2.81417 8.72681 4.15721 -0.007349 -0.003176 0.002565
4.46470 12.27171 6.98836 0.000941 -0.000776 -0.003043
5.85296 12.37171 7.01524 -0.013945 0.005911 0.008542
6.43586 0.03192 7.58283 0.002674 0.006027 0.003655
5.62606 1.04155 8.10432 -0.003792 -0.013394 0.001416
4.23320 0.94875 8.03150 -0.000869 0.005176 0.001219
3.65714 13.29596 7.46834 0.012791 -0.004690 0.002220
7.18341 2.06506 9.79517 0.006123 -0.007037 0.007143
7.30112 3.43455 10.36475 0.006830 0.000974 0.010196
6.33995 4.24701 9.75532 0.009663 0.007099 0.009775
5.65346 3.44994 8.71823 0.005335 -0.000713 0.005228
6.13302 5.57652 10.10805 -0.001364 0.010067 0.001576
7.00655 6.05986 11.07361 -0.004706 0.001517 -0.004071
7.98802 5.25534 11.65809 -0.004099 -0.003506 0.000364
8.16030 3.91159 11.34811 0.002170 -0.001174 0.001962
8.84314 6.11040 12.50739 -0.008899 -0.003854 -0.001021
7.19899 7.45312 11.55512 -0.000499 0.002680 0.000757
9.26189 8.56538 12.49114 0.012507 0.021156 -0.003111
10.27075 8.50649 0.05499 -0.006272 -0.003669 0.001893
11.26365 9.47593 0.07636 -0.001056 -0.003697 -0.006066
11.22990 10.52691 12.56774 0.000077 0.003207 0.000461
10.18849 10.63263 11.64786 -0.006005 -0.006696 -0.014358
9.20601 9.64970 11.60127 -0.001455 0.008252 -0.007713
12.58519 11.97349 0.40109 0.015676 -0.007114 0.001791
0.45464 12.10312 0.77362 0.006846 -0.003787 -0.010574
0.77470 12.50171 2.07640 -0.007738 -0.008044 -0.012669
13.21429 12.80165 2.96581 0.020798 -0.000281 0.015870
11.87945 12.77929 2.54078 0.009431 -0.003650 0.000234
11.55934 12.35013 1.26996 -0.013650 0.000788 -0.013139
12.56609 12.31257 5.25568 0.007007 0.002639 -0.010686
12.61713 13.02891 6.53328 -0.006020 -0.001633 0.008122
0.19938 0.47945 6.46866 0.007176 0.006121 -0.013600
0.68316 0.53215 5.04622 -0.003173 -0.002396 -0.007351
0.61660 1.17259 7.60057 -0.000989 -0.005204 0.000774
13.31641 0.96775 8.74694 0.004287 0.004504 0.002371
12.15264 0.20460 8.72096 -0.006697 -0.009618 -0.007675
11.78959 12.89000 7.63466 -0.008571 -0.007183 -0.001384
11.45582 0.30952 10.01278 0.002668 0.003804 -0.005795
0.04622 1.49315 10.15912 -0.004232 0.000467 0.007522
11.92344 1.47249 12.16765 0.005021 0.003829 -0.012209
10.57346 1.48607 12.56152 0.006778 0.005766 0.005093
10.20950 1.93261 0.42597 -0.014074 -0.010760 -0.005907
11.18415 2.39762 1.30930 0.009317 -0.002703 -0.004821
12.52915 2.36574 0.93760 0.009846 0.000095 0.013338
12.90125 1.89266 13.08751 0.006271 0.003197 -0.001478
9.78830 3.38779 3.05725 -0.019526 0.010915 0.002508
8.84329 4.02721 2.24800 0.002543 -0.000191 0.012291
7.77304 4.70655 2.83343 -0.013195 0.008337 0.003683
7.63882 4.74976 4.21864 0.023002 -0.018227 -0.008668
8.57980 4.09351 5.02451 -0.000697 -0.002119 -0.000406
9.64399 3.41040 4.45127 -0.016632 0.012454 0.005324
5.40539 5.37700 5.37338 0.001214 0.003734 0.000166
5.13080 6.51902 6.31882 -0.006459 0.004219 0.001091
6.24091 7.37294 6.30925 -0.006910 0.002827 0.003875
7.18471 6.88315 5.28238 -0.019693 -0.009112 0.004907
6.38840 8.45187 7.17725 0.003059 -0.000857 -0.005545
5.31936 8.65862 8.03669 0.002424 -0.006459 -0.003936
4.16506 7.87427 7.99631 -0.007821 -0.001753 -0.000733
4.03838 6.77190 7.14832 -0.003083 -0.000855 -0.001019
3.16246 8.49897 8.90465 -0.000644 0.002522 0.001440
5.12110 9.75845 9.00936 -0.011672 0.005741 0.008387
3.05880 10.79046 9.97257 -0.005486 0.002506 0.000969
1.69579 10.94555 9.69686 0.008278 -0.000306 0.001443
1.02703 12.11487 10.04729 -0.000084 -0.002796 0.000856
1.73087 13.19373 10.58960 0.003529 -0.009538 -0.001664
3.06120 12.99870 10.97458 0.001048 -0.004668 0.003997
3.71805 11.80106 10.69367 -0.008706 -0.000254 0.000161
1.49419 3.64432 10.00960 -0.000743 0.001729 0.022247
0.09439 3.06681 10.16505 0.010291 -0.004423 -0.045478
12.56817 3.59195 9.17779 -0.003346 -0.010114 0.014059
12.96520 4.30456 8.09814 -0.009478 -0.011160 -0.002689
0.90243 4.53096 7.81992 0.009199 0.009266 -0.037129
1.85974 4.18606 8.71040 -0.005531 -0.012488 0.011545
11.07352 5.86158 7.88924 0.003306 0.011274 -0.022241
10.87184 6.99449 6.98142 -0.008590 -0.003871 -0.000195
11.51666 6.71393 5.76800 0.003008 -0.005552 -0.005638
12.30237 5.46808 5.94817 0.000574 -0.001071 0.001813
11.39205 7.54294 4.65625 0.006653 -0.009990 -0.009311
10.63490 8.68820 4.87531 -0.010864 0.000751 0.010671
10.11291 9.01653 6.12872 0.000484 0.000234 -0.002293
10.18931 8.17658 7.22681 -0.003169 -0.002404 0.010480
9.33542 10.26408 6.00894 0.003441 -0.004127 -0.012732
10.10089 9.67331 3.89972 0.003213 -0.004905 0.011150
8.61742 11.69700 4.12699 -0.017127 0.031567 0.001685
7.81900 11.58582 2.98478 0.000488 -0.012767 0.001705
7.02409 12.65719 2.57854 0.000679 0.020534 0.016070
7.03067 0.37268 3.32720 0.000080 -0.004497 -0.000485
7.87524 0.49785 4.43526 -0.003054 -0.008257 -0.007727
8.66909 12.90692 4.82996 -0.002707 0.007757 0.004553
5.58096 1.73090 1.93648 -0.002010 0.007301 0.020232
4.39283 2.45914 2.04268 0.000148 0.005442 0.009617
3.75068 2.87142 0.87802 0.005668 -0.007695 0.001212
4.27503 2.54993 13.02570 0.004242 -0.003786 0.022376
5.45940 1.81830 12.94459 -0.005464 -0.002112 -0.003185
6.13303 1.41558 0.69344 0.014171 -0.005352 -0.012377
12.05115 6.88377 10.89623 -0.004644 0.001098 -0.001706
3.41268 8.48399 1.82250 -0.011773 -0.007341 -0.008038
6.18924 2.15187 8.78599 0.001013 0.000596 0.001307
8.40145 7.44602 12.30614 -0.003197 -0.001376 0.004443
13.39871 13.01043 4.36248 -0.001407 0.004790 -0.009602
12.28125 1.05255 10.85566 -0.004088 0.005118 -0.001136
6.71513 5.63051 4.86683 -0.010368 0.018713 0.003848
3.76348 9.66491 9.44418 0.001594 0.004116 -0.003985
12.04446 5.03054 7.29245 -0.006063 -0.010356 0.004889
9.31143 10.58028 4.64668 -0.004685 -0.001680 0.000155
3.78333 11.09636 6.69757 -0.007530 0.002376 -0.003802
12.16967 4.86761 12.05364 0.005016 0.003411 0.010335
12.52294 8.98117 10.00880 0.009495 -0.001278 0.005727
3.10459 6.23938 2.43947 0.000058 0.000887 -0.012658
3.32426 10.48757 0.59643 0.004631 -0.019115 -0.000503
12.25955 11.47011 12.55240 0.008140 0.007620 -0.008952
7.76401 1.04964 10.13847 -0.008306 0.011649 -0.001837
4.79343 3.82329 7.93211 0.001325 0.008875 -0.004146
9.76758 5.75166 13.21912 -0.009571 0.000570 0.003474
6.48696 8.42316 11.34158 0.001379 -0.006696 0.002092
10.93871 2.77651 2.61860 0.009062 -0.004655 0.011990
11.95706 11.27887 5.01384 0.006564 0.005764 0.002359
1.50991 1.27043 4.54221 -0.000518 -0.005712 0.008305
10.34537 13.31790 10.26104 0.006764 0.004759 -0.004002
2.25719 3.72077 10.97957 -0.011032 -0.000111 -0.025709
1.23070 1.01044 10.79785 0.002735 0.008567 -0.009018
4.70852 4.42635 5.08489 -0.014328 0.009389 0.007539
8.18201 7.43761 4.84150 -0.003358 0.010676 0.004942
2.02229 8.10046 9.11335 -0.001157 -0.007383 -0.000369
5.93143 10.60147 9.34677 0.005642 -0.005436 -0.004032
6.20039 1.44321 3.13997 0.006341 0.003286 -0.009494
10.51521 5.64747 8.96414 0.007872 -0.002036 -0.009588
13.05253 4.90972 5.16679 -0.007659 -0.002577 0.022620
8.77871 10.87878 6.91560 0.001678 0.000762 -0.007420
10.24072 9.69623 2.69174 0.000015 -0.000034 0.014749
1.34195 9.91029 11.85319 0.008034 0.004907 -0.001671
1.04454 5.26501 0.46961 -0.005253 -0.013652 0.001056
5.23430 10.35622 2.39600 0.011340 0.002831 -0.001080
5.38387 11.62716 4.52794 0.001025 -0.011080 -0.007362
2.21166 9.21989 6.16954 -0.004183 -0.006844 -0.009897
2.07244 7.93672 4.04032 0.006582 0.009886 0.000471
6.49364 11.56342 6.67153 0.011746 -0.008424 0.001188
7.51923 0.08943 7.67120 0.006081 -0.002962 0.000247
3.61120 1.73307 8.45577 -0.001142 0.004966 0.001702
2.57999 13.15171 7.46221 -0.002011 0.004665 0.005663
5.37042 6.19401 9.63622 0.004588 0.003412 0.001042
8.94048 3.30509 11.80832 -0.004923 -0.001604 0.001244
10.29301 7.69925 0.77862 0.003268 0.003139 0.004754
12.04047 9.43218 0.83760 0.016003 0.005822 0.001436
10.14243 11.48260 10.97071 0.001889 0.002462 -0.020991
8.39964 9.73910 10.87455 -0.001239 -0.002571 -0.005849
1.24871 11.83791 0.07625 0.013268 0.005877 -0.000261
1.81500 12.53359 2.40040 0.017335 -0.005715 -0.014631
11.08548 13.07109 3.22779 -0.005301 -0.000978 -0.014030
10.51944 12.27586 0.95470 0.010498 0.008285 -0.003639
1.47971 1.83503 7.57095 0.014873 0.006931 -0.004817
10.92677 12.22249 7.66747 0.000470 -0.002409 -0.007014
9.80990 1.11404 11.88138 -0.016841 -0.004155 0.007389
9.16206 1.89475 0.72362 0.005533 -0.003395 -0.000180
13.28411 2.68802 1.65669 0.007079 -0.007803 -0.010067
0.48738 1.85260 12.82878 0.003085 -0.000990 0.010473
8.97866 4.06361 1.17136 0.008734 0.000166 -0.020991
7.05700 5.24105 2.20740 0.000780 -0.004645 -0.007239
8.48575 4.14435 6.11112 -0.011300 0.004419 0.018787
10.39414 2.90804 5.06291 0.004646 -0.002528 0.026045
7.26230 9.10282 7.18596 -0.000987 0.001091 0.001192
3.14307 6.15482 7.12985 -0.008520 -0.002448 0.000322
1.12164 10.14439 9.23896 -0.005627 -0.002270 -0.001381
13.42888 12.13832 9.88603 -0.009214 -0.000071 -0.001571
3.59027 0.33242 11.48576 0.003557 0.001347 0.008859
4.75807 11.68246 10.98394 0.003585 -0.002534 0.007869
13.23647 3.36508 11.17485 -0.012431 0.012621 0.024594
11.51186 3.42150 9.38200 0.006484 0.005044 -0.002955
1.17396 5.01105 6.87873 -0.004927 -0.012966 0.012654
2.91153 4.40100 8.53083 0.022357 0.005705 -0.010314
11.82340 7.29607 3.68582 0.004428 -0.005602 -0.003926
9.73761 8.41903 8.18904 -0.000725 -0.001682 0.002258
7.79438 10.64845 2.42990 0.000190 -0.006909 0.002594
6.36612 12.54388 1.71901 -0.011114 -0.001922 -0.013111
7.86414 1.43364 4.98930 0.001780 0.014208 0.007410
9.30377 12.99821 5.70850 0.009165 0.008000 0.017413
4.00687 2.70655 3.03274 0.000284 0.004223 -0.004390
2.83205 3.45513 0.95525 0.001716 0.000787 0.003185
5.87560 1.54092 11.97632 0.004511 -0.007416 -0.004540
7.07085 0.86603 0.61569 -0.020007 0.009415 -0.000868
11.26507 6.63179 10.28856 0.002634 -0.007246 0.008925
3.75552 2.87361 12.12669 -0.008119 0.003831 -0.010280
-----------------------------------------------------------------------------------
total drift: -0.018015 -0.049044 0.020440
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4304692866 eV
energy without entropy= -1428.4772369452 energy(sigma->0) = -1428.44605851
d Force = 0.5017672E-03[ 0.394E-03, 0.609E-03] d Energy = 0.5340162E-03-0.322E-04
d Force = 0.1667766E+01[ 0.167E+01, 0.167E+01] d Ewald = 0.1667765E+01 0.769E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000534 1 .order -0.000502 -0.000609 -0.000394
(g-gl).g = 0.395E-02 g.g = 0.343E-02 gl.gl = 0.323E-02
g(Force) = 0.343E-02 g(Stress)= 0.000E+00 ortho =-0.106E-03
gamma = 1.22229
trial = 0.18451
opt step = 0.52201 (harmonic = 0.52201) maximal distance =0.00288151
next E = -1428.430797 (d E = -0.00086)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.4729652E-04 (-0.2923904E-01)
number of electron 692.0000048 magnetization
augmentation part 29.5209477 magnetization
free energy = -0.142843042227E+04 energy without entropy= -0.142847714786E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4777789E-03 (-0.6249967E-03)
number of electron 692.0000048 magnetization
augmentation part 29.5214993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
0.9561
free energy = -0.142843090005E+04 energy without entropy= -0.142847764142E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.3609486E-04 (-0.1755109E-04)
number of electron 692.0000048 magnetization
augmentation part 29.5213034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
0.9588 1.9604
free energy = -0.142843086395E+04 energy without entropy= -0.142847768109E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1851622E-05 (-0.9915049E-05)
number of electron 692.0000048 magnetization
augmentation part 29.5213034 magnetization
free energy = -0.142843086210E+04 energy without entropy= -0.142847758643E+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 -57.1041 2 -55.1920 3 -55.2110 4 -57.1266 5 -55.0496
6 -55.2578 7 -55.2744 8 -55.1573 9 -57.1978 10 -57.2206
11 -55.3125 12 -54.3935 13 -54.2763 14 -55.8262 15 -54.3327
16 -54.4502 17 -55.6382 18 -54.2206 19 -54.3164 20 -55.3625
21 -54.3727 22 -54.2108 23 -57.3829 24 -55.4913 25 -55.4870
26 -57.4250 27 -55.3908 28 -55.4975 29 -55.4624 30 -55.3110
31 -57.3574 32 -57.4080 33 -55.2708 34 -54.0738 35 -54.0272
36 -55.3812 37 -53.8295 38 -54.0960 39 -55.5275 40 -54.0952
41 -54.2608 42 -55.2034 43 -54.2268 44 -54.0842 45 -57.2634
46 -55.2919 47 -55.3712 48 -57.2555 49 -55.2396 50 -55.4416
51 -55.2111 52 -55.1600 53 -56.9019 54 -57.4521 55 -55.3277
56 -54.1617 57 -54.2512 58 -55.6567 59 -54.1359 60 -54.2316
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101 -54.3799 102 -55.8090 103 -54.2640 104 -54.4725 105 -55.4046
106 -53.7346 107 -53.7998 108 -53.5936 109 -53.9285 110 -53.9957
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116 -70.5314 117 -70.5582 118 -70.6581 119 -71.1445 120 -70.7544
121 -77.2309 122 -75.8003 123 -75.7709 124 -75.9004 125 -75.9633
126 -76.8097 127 -76.0598 128 -76.1498 129 -76.1028 130 -76.1140
131 -77.2769 132 -76.0467 133 -75.8942 134 -75.4906 135 -75.7254
136 -77.1598 137 -75.8045 138 -75.9798 139 -75.9739 140 -75.8506
141 -77.0685 142 -76.6579 143 -76.4006 144 -76.0241 145 -75.9429
146 -37.9163 147 -38.0660 148 -37.5833 149 -37.5931 150 -37.7139
151 -37.7269 152 -37.4503 153 -37.4699 154 -37.7142 155 -37.6167
156 -38.3664 157 -38.1728 158 -37.2405 159 -37.3753 160 -36.9140
161 -37.2349 162 -37.2892 163 -37.3790 164 -37.5404 165 -37.3953
166 -38.2513 167 -38.0798 168 -37.2055 169 -37.6797 170 -37.3679
171 -37.3961 172 -37.5910 173 -37.6877 174 -37.9961 175 -37.8360
176 -38.1383 177 -38.2279 178 -37.2384 179 -37.6433 180 -37.3299
181 -37.1645 182 -37.8404 183 -38.0635 184 -38.1466 185 -37.7146
186 -38.2892 187 -38.3228 188 -37.6644 189 -37.7024 190 -37.5561
191 -37.7730 192 -36.8207 193 -36.9889 194 -37.2936 195 -37.5249
196 -39.8149 197 -36.7697
E-fermi : -0.3342 XC(G=0): -7.3931 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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352 1.1997 -0.00000
353 1.6525 -0.00000
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355 1.8205 -0.00000
356 1.8450 -0.00000
357 1.8957 -0.00000
358 1.9561 -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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.288 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.129 -4.360 -0.452 -0.029 -0.315 -0.105 -0.003 -0.070
-4.360 2.234 0.286 0.051 0.241 0.067 0.003 0.046
-0.452 0.286 1.886 -0.200 0.247 0.204 -0.039 0.035
-0.029 0.051 -0.200 1.395 0.207 -0.039 0.118 0.027
-0.315 0.241 0.247 0.207 1.531 0.035 0.027 0.131
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-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 904.81754 904.81754 904.81754
Ewald -3821.58070 36.91042 -3054.21217 -202.18914 2242.78278 1090.22506
Hartree 5977.54379 9611.70358 6472.53388 -323.70352 1140.98411 190.78679
E(xc) -2773.00679 -2774.94774 -2772.86576 0.98946 5.77007 4.83792
Local -10793.42601-18379.49433-12116.72791 552.83529 -3312.58983 -1202.18834
n-local -1260.56510 -1259.36360 -1258.47646 -8.12210 -0.19505 -5.05592
augment 137.00577 139.31778 140.73612 -0.37758 2.29066 0.24730
Kinetic 11611.19534 11707.77570 11669.12714 -17.97830 -79.37857 -74.95849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0161583 -13.2806500 -15.0676247 1.4541122 -0.3358301 3.8943175
in kB -11.8679417 -8.7484789 -9.9256283 0.9578800 -0.2212243 2.5653379
external PRESSURE = -10.1806830 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.806E+01 0.493E+01 0.601E+02 -.885E-12 -.778E-12 -.119E-11 -.808E+01 -.495E+01 -.600E+02 0.937E-02 -.205E-01 -.464E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59369 5.98928 11.80997 -0.010599 0.011944 -0.016520
0.29218 6.68602 12.40300 -0.000409 -0.015621 0.003801
0.37767 7.96036 11.82467 0.014100 -0.002070 0.008584
12.76592 8.07710 10.79700 -0.016778 -0.002698 -0.013876
1.30456 8.90104 12.25731 0.009255 0.005011 0.005527
2.12547 8.48231 13.29771 0.006310 0.012611 0.013464
2.05360 7.19850 0.45392 0.000348 0.001286 0.010355
1.13895 6.24969 0.01300 0.014483 0.004139 0.015922
2.90860 7.16665 1.66885 -0.019751 -0.000074 -0.005286
3.02367 9.31214 0.73287 -0.020559 -0.033948 -0.007151
3.66779 9.06181 3.09652 -0.024398 -0.021979 -0.000643
4.59905 10.08758 3.23708 0.012816 0.016725 -0.004358
4.67883 10.80379 4.43186 0.007236 0.003151 -0.003470
3.82210 10.46930 5.47787 -0.001638 0.008496 0.002248
2.89191 9.43154 5.34392 -0.017018 -0.014383 0.008133
2.81405 8.72663 4.15699 -0.000200 0.013206 0.016156
4.46467 12.27181 6.98894 -0.006680 -0.002309 -0.007732
5.85284 12.37190 7.01569 -0.009240 -0.002024 0.006899
6.43613 0.03190 7.58301 -0.001130 0.010711 0.007593
5.62644 1.04151 8.10464 -0.005963 -0.002863 0.003215
4.23347 0.94916 8.03182 -0.001098 -0.002817 -0.002584
3.65717 13.29630 7.46872 0.013352 -0.005528 0.004590
7.18369 2.06500 9.79559 -0.012209 0.031685 -0.002848
7.30138 3.43480 10.36502 0.005011 -0.003630 0.007177
6.34030 4.24710 9.75522 0.013564 0.022426 0.020872
5.65405 3.45029 8.71836 -0.005893 -0.005437 -0.006694
6.13325 5.57680 10.10811 -0.002465 0.006040 -0.001294
7.00649 6.06011 11.07397 -0.006443 0.002915 -0.006628
7.98793 5.25568 11.65864 -0.011442 -0.015274 -0.007503
8.16021 3.91171 11.34851 0.008297 0.007276 0.009883
8.84256 6.11065 12.50782 0.007554 -0.000939 0.006924
7.19882 7.45358 11.55533 0.001778 -0.002072 0.001540
9.26220 8.56563 12.49102 0.007776 0.019350 -0.002388
10.27106 8.50688 0.05503 -0.008684 0.006432 -0.010757
11.26412 9.47634 0.07552 -0.009784 -0.005420 -0.012513
11.23029 10.52684 12.56626 0.000801 0.008854 0.003153
10.18871 10.63256 11.64643 -0.006202 -0.014237 -0.009019
9.20611 9.64962 11.60055 -0.000659 0.005929 -0.005393
12.58588 11.97368 0.39940 0.005031 -0.008948 0.008585
0.45512 12.10292 0.77247 0.017928 -0.009398 -0.029134
0.77537 12.50125 2.07523 0.008191 -0.006284 -0.010101
13.21505 12.80140 2.96479 0.021347 -0.000679 0.012061
11.88025 12.77913 2.53949 0.007633 -0.006450 -0.011650
11.55992 12.35016 1.26845 0.001353 0.002137 -0.008058
12.56693 12.31223 5.25465 0.005366 0.013753 0.001483
12.61768 13.02868 6.53243 -0.013857 -0.002125 0.024246
0.19979 0.47924 6.46808 0.009294 0.008877 -0.008699
0.68366 0.53184 5.04545 -0.005421 -0.001248 0.000189
0.61684 1.17227 7.60042 0.006091 -0.000412 -0.002682
13.31670 0.96760 8.74702 0.003461 0.006260 -0.005464
12.15276 0.20476 8.72101 -0.008116 -0.019687 -0.024345
11.79005 12.88992 7.63425 -0.005058 -0.002567 -0.000388
11.45580 0.31006 10.01290 0.008869 0.001293 -0.017965
0.04617 1.49329 10.15915 0.000702 0.002304 0.011165
11.92331 1.47241 12.16788 0.017401 0.012816 0.004983
10.57351 1.48626 12.56278 -0.000147 -0.003729 -0.017548
10.20965 1.93270 0.42718 -0.015491 -0.010791 -0.002489
11.18428 2.39753 1.31056 0.011992 -0.001109 -0.011937
12.52917 2.36566 0.93829 0.009396 -0.000607 0.016647
12.90142 1.89251 13.08815 0.008407 0.000673 -0.005218
9.78854 3.38789 3.05823 -0.023949 0.011324 0.015457
8.84361 4.02704 2.24869 -0.002949 0.003420 0.009045
7.77264 4.70644 2.83294 -0.003963 0.003905 0.020843
7.63826 4.74986 4.21835 0.016303 -0.015426 -0.012693
8.57883 4.09377 5.02479 0.006972 -0.004519 0.009822
9.64374 3.41059 4.45250 -0.019786 0.015847 -0.005250
5.40477 5.37739 5.37313 -0.009109 -0.011439 -0.003899
5.13028 6.51907 6.31852 -0.015078 0.011235 0.011940
6.24030 7.37298 6.30897 -0.005980 0.009641 0.012793
7.18382 6.88307 5.28223 0.022615 0.014568 -0.013715
6.38796 8.45181 7.17741 0.002061 -0.000306 -0.006928
5.31887 8.65855 8.03710 0.010768 -0.010965 -0.012289
4.16454 7.87427 7.99670 -0.003746 -0.008699 -0.009416
4.03787 6.77195 7.14835 -0.005365 -0.001377 -0.001330
3.16221 8.49897 8.90508 -0.013251 -0.006332 0.000734
5.12076 9.75835 9.00974 -0.019967 -0.004921 0.002699
3.05838 10.79024 9.97294 0.000405 0.004567 0.003170
1.69557 10.94567 9.69712 0.006644 -0.001402 -0.000253
1.02675 12.11489 10.04747 0.001331 0.001747 0.002942
1.73055 13.19363 10.59003 0.008044 -0.004050 -0.000775
3.06098 12.99854 10.97504 0.001612 0.000749 0.006176
3.71773 11.80073 10.69414 -0.003357 0.007076 0.004104
1.49472 3.64471 10.01001 -0.053501 -0.012356 -0.043394
0.09433 3.06664 10.16535 0.019867 0.005170 -0.060290
12.56778 3.59188 9.17799 0.005368 -0.008470 0.012708
12.96528 4.30416 8.09797 -0.020461 -0.017424 0.004895
0.90236 4.53068 7.81970 0.011254 -0.002999 -0.018808
1.85980 4.18558 8.71007 -0.020945 -0.007964 0.011826
11.07325 5.86049 7.88846 0.000463 0.023979 -0.016303
10.87174 6.99405 6.98118 -0.007500 -0.000862 -0.006588
11.51665 6.71377 5.76757 0.001866 -0.010661 0.003220
12.30246 5.46749 5.94764 0.006707 -0.000830 -0.014123
11.39181 7.54304 4.65601 0.002732 -0.003299 -0.006621
10.63457 8.68847 4.87554 -0.002941 -0.012228 0.013125
10.11270 9.01655 6.12906 0.003839 0.006751 -0.011873
10.18942 8.17665 7.22682 0.000302 -0.023999 0.021231
9.33540 10.26433 6.00939 -0.000114 -0.006944 -0.014509
10.10075 9.67372 3.90028 -0.001463 -0.006440 0.037955
8.61663 11.69721 4.12720 -0.004585 0.019260 0.005579
7.81857 11.58574 2.98466 0.006004 0.006129 0.021002
7.02412 12.65757 2.57899 0.001680 0.022858 0.021295
7.03077 0.37313 3.32765 0.004359 -0.004894 0.002638
7.87555 0.49828 4.43572 -0.007375 -0.001943 -0.006567
8.66907 12.90698 4.83018 0.001624 0.015406 0.014722
5.58114 1.73124 1.93654 0.004095 -0.000034 0.006463
4.39273 2.45938 2.04234 -0.002717 0.010044 0.025215
3.75044 2.87166 0.87754 -0.000727 -0.003066 0.017269
4.27494 2.54983 13.02539 -0.014444 0.005291 0.029137
5.45886 1.81821 12.94455 0.018047 -0.015280 -0.000408
6.13334 1.41520 0.69319 -0.010654 0.012244 -0.003495
12.05058 6.88333 10.89681 -0.002937 0.004516 -0.004520
3.41251 8.48407 1.82274 -0.008983 -0.011480 -0.017236
6.18982 2.15204 8.78620 -0.008387 0.000501 -0.007307
8.40118 7.44635 12.30670 -0.003967 0.003161 0.001629
13.39911 13.01033 4.36142 0.003062 0.006431 -0.005027
12.28104 1.05297 10.85564 -0.003171 0.005387 0.006168
6.71418 5.63077 4.86632 0.000449 0.016217 0.000321
3.76306 9.66475 9.44457 0.002605 0.007031 -0.002538
12.04456 5.02961 7.29176 -0.011776 -0.004885 0.004722
9.31110 10.58059 4.64719 -0.005913 0.000418 -0.002656
3.78311 11.09643 6.69754 -0.004190 0.008697 0.001635
12.16879 4.86738 12.05377 0.001782 -0.018519 0.018494
12.52297 8.98027 10.00844 0.014909 -0.013280 0.019839
3.10463 6.23894 2.43918 0.001077 0.010566 -0.017001
3.32513 10.48693 0.59619 0.009488 0.011024 -0.004594
12.25999 11.47023 12.55067 0.008190 0.006137 -0.004388
7.76366 1.04995 10.13892 0.013794 -0.025173 0.010955
4.79383 3.82399 7.93234 0.010865 0.000934 0.002358
9.76739 5.75196 13.21927 -0.014461 0.001745 0.002121
6.48695 8.42363 11.34139 0.001397 -0.007469 0.002712
10.93899 2.77662 2.61975 0.009901 -0.004549 0.012238
11.95814 11.27854 5.01321 -0.001926 -0.007291 -0.002945
1.51051 1.27009 4.54186 0.004132 -0.001346 0.002998
10.34547 13.31847 10.26091 -0.007423 0.000366 0.001388
2.25745 3.72111 10.97869 0.032157 0.005254 0.035662
1.23052 1.01061 10.79825 0.004393 0.001218 -0.010766
4.70778 4.42664 5.08471 -0.009204 0.014744 0.009555
8.18174 7.43779 4.84131 -0.039620 -0.010657 0.021296
2.02201 8.10007 9.11370 0.005603 -0.001733 -0.000757
5.93104 10.60119 9.34684 0.015036 0.007221 0.001848
6.20075 1.44381 3.14017 0.002038 0.004176 -0.014039
10.51478 5.64662 8.96339 0.012929 -0.003888 -0.013719
13.05255 4.90933 5.16563 -0.018968 0.006212 0.039314
8.77860 10.87880 6.91607 0.000606 0.003551 -0.003524
10.24083 9.69664 2.69281 0.003601 0.001601 -0.025936
1.34200 9.90983 11.85329 0.007052 0.005717 -0.004331
1.04422 5.26464 0.46961 -0.005636 -0.015927 0.001566
5.23512 10.35604 2.39676 0.010545 0.002566 -0.003140
5.38398 11.62721 4.52813 0.005434 -0.007344 -0.006485
2.21119 9.22023 6.16924 -0.003662 -0.006755 -0.008342
2.07211 7.93654 4.04076 0.009673 0.011777 -0.004009
6.49347 11.56341 6.67231 0.011160 -0.008340 -0.000144
7.51942 0.08947 7.67140 0.008324 -0.004311 -0.000468
3.61130 1.73360 8.45566 0.001106 0.005264 0.002551
2.57993 13.15209 7.46294 0.000934 0.005372 0.004454
5.37079 6.19464 9.63614 0.008078 -0.001208 0.002828
8.94040 3.30520 11.80902 -0.008258 0.000520 -0.000991
10.29312 7.70004 0.77882 0.004211 -0.001423 0.009177
12.04119 9.43255 0.83616 0.021281 0.007217 0.007725
10.14257 11.48207 10.96880 0.002457 0.004618 -0.021021
8.39936 9.73872 10.87402 0.002530 -0.003001 -0.002857
1.24920 11.83760 0.07433 0.002740 0.010676 0.013424
1.81657 12.53294 2.39799 -0.000337 -0.005310 -0.013142
11.08593 13.07116 3.22575 -0.007010 -0.000040 -0.007058
10.52021 12.27616 0.95309 0.004694 0.008035 -0.003899
1.48022 1.83497 7.57101 0.005148 -0.000754 -0.005417
10.92704 12.22238 7.66692 0.004279 0.000405 -0.006807
9.80939 1.11405 11.88270 -0.007401 0.000553 0.014752
9.16218 1.89481 0.72479 0.006427 -0.003747 -0.000679
13.28395 2.68803 1.65768 0.007433 -0.009492 -0.013920
0.48822 1.85235 12.83056 -0.011394 -0.001234 0.007510
8.97942 4.06328 1.17218 0.009964 -0.000293 -0.024674
7.05670 5.24068 2.20671 0.000870 -0.004472 -0.009299
8.48429 4.14485 6.11175 -0.011085 0.004463 0.005450
10.39386 2.90863 5.06477 0.000218 -0.000527 0.022500
7.26204 9.10290 7.18608 -0.007108 -0.003815 0.001251
3.14236 6.15481 7.12963 -0.002591 0.001734 0.001149
1.12151 10.14486 9.23886 -0.008631 -0.007252 -0.003346
13.42871 12.13864 9.88591 -0.010773 -0.001419 -0.001955
3.59005 0.33266 11.48631 -0.000899 -0.008189 0.003615
4.75789 11.68253 10.98481 -0.002631 -0.004759 0.004627
13.23705 3.36509 11.17482 -0.018616 0.013885 0.036091
11.51140 3.42114 9.38272 0.012959 0.008020 -0.007445
1.17364 5.01028 6.87871 -0.000777 -0.006061 -0.000809
2.91116 4.40064 8.53046 0.035457 0.007846 -0.013452
11.82314 7.29627 3.68551 0.003516 -0.004102 -0.003460
9.73784 8.41869 8.18927 0.000064 -0.001269 0.000298
7.79418 10.64870 2.43011 -0.001546 -0.018735 -0.005845
6.36614 12.54448 1.71988 -0.018609 -0.001930 -0.023580
7.86474 1.43426 4.99009 0.001742 0.004738 0.000644
9.30434 12.99839 5.70882 0.000540 0.004291 0.005315
4.00677 2.70716 3.03300 0.006726 -0.000265 -0.023262
2.83162 3.45595 0.95549 0.015823 -0.009162 -0.001588
5.87498 1.54080 11.97632 0.004899 -0.008354 -0.007285
7.07116 0.86597 0.61514 -0.017435 0.006841 -0.001223
11.26447 6.63141 10.28898 0.006808 -0.005674 0.010908
3.75468 2.87352 12.12690 -0.004634 0.002767 -0.015744
-----------------------------------------------------------------------------------
total drift: -0.012694 -0.039773 0.030278
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4308621007 eV
energy without entropy= -1428.4775864329 energy(sigma->0) = -1428.44643688
d Force = 0.3174951E-03[-0.858E-04, 0.721E-03] d Energy = 0.3928142E-03-0.753E-04
d Force = 0.3049023E+01[ 0.305E+01, 0.305E+01] d Ewald = 0.3049024E+01-0.691E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4246419E-03 (-0.1514680E-01)
number of electron 692.0000049 magnetization
augmentation part 29.5201693 magnetization
free energy = -0.142843128859E+04 energy without entropy= -0.142847805506E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2442730E-03 (-0.3232188E-03)
number of electron 692.0000049 magnetization
augmentation part 29.5201705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9519
0.9519
free energy = -0.142843153287E+04 energy without entropy= -0.142847828521E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1893652E-04 (-0.8964132E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5202354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4559
0.9589 1.9528
free energy = -0.142843151393E+04 energy without entropy= -0.142847833121E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) : 0.9909127E-06 (-0.5408818E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5202354 magnetization
free energy = -0.142843151294E+04 energy without entropy= -0.142847827416E+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 -57.1049 2 -55.1923 3 -55.2110 4 -57.1266 5 -55.0498
6 -55.2580 7 -55.2744 8 -55.1577 9 -57.1975 10 -57.2202
11 -55.3134 12 -54.3942 13 -54.2765 14 -55.8270 15 -54.3325
16 -54.4504 17 -55.6380 18 -54.2206 19 -54.3165 20 -55.3625
21 -54.3728 22 -54.2108 23 -57.3831 24 -55.4912 25 -55.4869
26 -57.4252 27 -55.3901 28 -55.4970 29 -55.4619 30 -55.3107
31 -57.3571 32 -57.4074 33 -55.2708 34 -54.0743 35 -54.0277
36 -55.3815 37 -53.8303 38 -54.0961 39 -55.5276 40 -54.0954
41 -54.2619 42 -55.2050 43 -54.2273 44 -54.0842 45 -57.2642
46 -55.2922 47 -55.3715 48 -57.2562 49 -55.2399 50 -55.4420
51 -55.2116 52 -55.1600 53 -56.9024 54 -57.4530 55 -55.3289
56 -54.1623 57 -54.2513 58 -55.6565 59 -54.1357 60 -54.2325
61 -55.9372 62 -54.3447 63 -54.5209 64 -55.3607 65 -54.6293
66 -54.4711 67 -57.1746 68 -55.3534 69 -55.3573 70 -57.2440
71 -55.1982 72 -55.3005 73 -55.3457 74 -55.2759 75 -57.2875
76 -57.1390 77 -55.2756 78 -54.1378 79 -54.1894 80 -55.7150
81 -54.0982 82 -54.1516 83 -56.4142 84 -54.9847 85 -54.9841
86 -56.0010 87 -55.1445 88 -54.5810 89 -57.8300 90 -55.5586
91 -55.5635 92 -57.6773 93 -55.3689 94 -55.3966 95 -55.3798
96 -55.3612 97 -57.3080 98 -57.2464 99 -55.3962 100 -54.4976
101 -54.3809 102 -55.8097 103 -54.2656 104 -54.4736 105 -55.4056
106 -53.7345 107 -53.7997 108 -53.5941 109 -53.9285 110 -53.9960
111 -70.2286 112 -70.5709 113 -70.8695 114 -70.8276 115 -70.6449
116 -70.5326 117 -70.5565 118 -70.6593 119 -71.1425 120 -70.7553
121 -77.2305 122 -75.8000 123 -75.7718 124 -75.9004 125 -75.9610
126 -76.8101 127 -76.0575 128 -76.1502 129 -76.1030 130 -76.1143
131 -77.2756 132 -76.0459 133 -75.8944 134 -75.4894 135 -75.7221
136 -77.1594 137 -75.8049 138 -75.9808 139 -75.9748 140 -75.8488
141 -77.0699 142 -76.6557 143 -76.4033 144 -76.0236 145 -75.9392
146 -37.9164 147 -38.0651 148 -37.5840 149 -37.5956 150 -37.7165
151 -37.7269 152 -37.4477 153 -37.4699 154 -37.7139 155 -37.6149
156 -38.3665 157 -38.1731 158 -37.2407 159 -37.3733 160 -36.9124
161 -37.2352 162 -37.2908 163 -37.3769 164 -37.5396 165 -37.3974
166 -38.2486 167 -38.0798 168 -37.2046 169 -37.6821 170 -37.3698
171 -37.3962 172 -37.5885 173 -37.6886 174 -37.9950 175 -37.8327
176 -38.1373 177 -38.2265 178 -37.2385 179 -37.6428 180 -37.3291
181 -37.1632 182 -37.8346 183 -38.0639 184 -38.1523 185 -37.7106
186 -38.2894 187 -38.3236 188 -37.6654 189 -37.6997 190 -37.5540
191 -37.7726 192 -36.8218 193 -36.9878 194 -37.2939 195 -37.5263
196 -39.8163 197 -36.7666
E-fermi : -0.3346 XC(G=0): -7.3932 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9428 2.00000
2 -22.6469 2.00000
3 -22.6389 2.00000
4 -22.6227 2.00000
5 -22.5891 2.00000
6 -22.5359 2.00000
7 -22.5019 2.00000
8 -22.4914 2.00000
9 -22.4191 2.00000
10 -22.4001 2.00000
11 -22.3608 2.00000
12 -22.3543 2.00000
13 -22.3152 2.00000
14 -22.2451 2.00000
15 -22.1823 2.00000
16 -22.0624 2.00000
17 -22.0443 2.00000
18 -21.9326 2.00000
19 -21.8824 2.00000
20 -21.8499 2.00000
21 -21.8443 2.00000
22 -21.8152 2.00000
23 -21.7594 2.00000
24 -21.6965 2.00000
25 -21.4624 2.00000
26 -20.2345 2.00000
27 -19.9185 2.00000
28 -19.8506 2.00000
29 -19.8370 2.00000
30 -19.7463 2.00000
31 -19.7088 2.00000
32 -19.6888 2.00000
33 -19.6666 2.00000
34 -19.6211 2.00000
35 -19.3393 2.00000
36 -18.1206 2.00000
37 -18.0627 2.00000
38 -17.9397 2.00000
39 -17.8970 2.00000
40 -17.7069 2.00000
41 -17.2406 2.00000
42 -17.0969 2.00000
43 -17.0783 2.00000
44 -16.9316 2.00000
45 -16.8614 2.00000
46 -16.8074 2.00000
47 -16.7277 2.00000
48 -16.6500 2.00000
49 -16.5501 2.00000
50 -16.3457 2.00000
51 -15.9772 2.00000
52 -15.9136 2.00000
53 -15.8224 2.00000
54 -15.7127 2.00000
55 -15.5785 2.00000
56 -15.3261 2.00000
57 -15.2312 2.00000
58 -15.2124 2.00000
59 -15.0334 2.00000
60 -14.9647 2.00000
61 -14.9485 2.00000
62 -14.7396 2.00000
63 -14.7045 2.00000
64 -14.6810 2.00000
65 -14.3826 2.00000
66 -14.2911 2.00000
67 -14.2568 2.00000
68 -14.1858 2.00000
69 -14.1535 2.00000
70 -14.1319 2.00000
71 -14.0450 2.00000
72 -13.9951 2.00000
73 -13.9467 2.00000
74 -13.9308 2.00000
75 -13.8811 2.00000
76 -13.8225 2.00000
77 -13.6643 2.00000
78 -13.5863 2.00000
79 -13.4433 2.00000
80 -13.3326 2.00000
81 -12.9995 2.00000
82 -12.8754 2.00000
83 -12.8432 2.00000
84 -12.7509 2.00000
85 -12.6178 2.00000
86 -12.5269 2.00000
87 -12.5144 2.00000
88 -12.4565 2.00000
89 -12.4032 2.00000
90 -12.2424 2.00000
91 -12.1312 2.00000
92 -11.9630 2.00000
93 -11.9327 2.00000
94 -11.7000 2.00000
95 -11.6732 2.00000
96 -11.5769 2.00000
97 -11.4182 2.00000
98 -11.4049 2.00000
99 -11.2695 2.00000
100 -11.1737 2.00000
101 -11.1360 2.00000
102 -11.0261 2.00000
103 -10.9999 2.00000
104 -10.9570 2.00000
105 -10.9353 2.00000
106 -10.8591 2.00000
107 -10.7965 2.00000
108 -10.6450 2.00000
109 -10.6087 2.00000
110 -10.5228 2.00000
111 -10.4999 2.00000
112 -10.4871 2.00000
113 -10.3742 2.00000
114 -10.3321 2.00000
115 -10.2920 2.00000
116 -10.2293 2.00000
117 -10.2183 2.00000
118 -10.1571 2.00000
119 -10.1368 2.00000
120 -10.0580 2.00000
121 -10.0044 2.00000
122 -9.9601 2.00000
123 -9.8713 2.00000
124 -9.7509 2.00000
125 -9.6654 2.00000
126 -9.5262 2.00000
127 -9.4226 2.00000
128 -9.3751 2.00000
129 -9.2780 2.00000
130 -9.1696 2.00000
131 -9.1336 2.00000
132 -9.0714 2.00000
133 -9.0552 2.00000
134 -8.9978 2.00000
135 -8.9066 2.00000
136 -8.8123 2.00000
137 -8.7747 2.00000
138 -8.7541 2.00000
139 -8.7362 2.00000
140 -8.6588 2.00000
141 -8.6496 2.00000
142 -8.4213 2.00000
143 -8.3571 2.00000
144 -8.3000 2.00000
145 -8.2363 2.00000
146 -8.0966 2.00000
147 -8.0624 2.00000
148 -8.0383 2.00000
149 -7.9697 2.00000
150 -7.8653 2.00000
151 -7.8207 2.00000
152 -7.8038 2.00000
153 -7.7562 2.00000
154 -7.7472 2.00000
155 -7.6743 2.00000
156 -7.6315 2.00000
157 -7.5863 2.00000
158 -7.5297 2.00000
159 -7.4872 2.00000
160 -7.3828 2.00000
161 -7.3439 2.00000
162 -7.3003 2.00000
163 -7.2548 2.00000
164 -7.1684 2.00000
165 -7.1520 2.00000
166 -7.1128 2.00000
167 -7.0981 2.00000
168 -7.0748 2.00000
169 -7.0714 2.00000
170 -7.0571 2.00000
171 -7.0061 2.00000
172 -6.9849 2.00000
173 -6.9752 2.00000
174 -6.9609 2.00000
175 -6.9200 2.00000
176 -6.8886 2.00000
177 -6.8690 2.00000
178 -6.8459 2.00000
179 -6.8102 2.00000
180 -6.7779 2.00000
181 -6.7653 2.00000
182 -6.7520 2.00000
183 -6.7014 2.00000
184 -6.6941 2.00000
185 -6.6419 2.00000
186 -6.6388 2.00000
187 -6.6159 2.00000
188 -6.5915 2.00000
189 -6.5412 2.00000
190 -6.5264 2.00000
191 -6.4741 2.00000
192 -6.4337 2.00000
193 -6.4126 2.00000
194 -6.3893 2.00000
195 -6.3536 2.00000
196 -6.3341 2.00000
197 -6.3307 2.00000
198 -6.3118 2.00000
199 -6.2919 2.00000
200 -6.2466 2.00000
201 -6.2276 2.00000
202 -6.1842 2.00000
203 -6.1481 2.00000
204 -6.1333 2.00000
205 -6.1034 2.00000
206 -6.0783 2.00000
207 -6.0648 2.00000
208 -6.0527 2.00000
209 -6.0079 2.00000
210 -5.9882 2.00000
211 -5.9610 2.00000
212 -5.9505 2.00000
213 -5.9047 2.00000
214 -5.8979 2.00000
215 -5.8723 2.00000
216 -5.8626 2.00000
217 -5.8451 2.00000
218 -5.8190 2.00000
219 -5.8098 2.00000
220 -5.7788 2.00000
221 -5.7536 2.00000
222 -5.7253 2.00000
223 -5.7092 2.00000
224 -5.6644 2.00000
225 -5.6460 2.00000
226 -5.6375 2.00000
227 -5.5927 2.00000
228 -5.5722 2.00000
229 -5.5282 2.00000
230 -5.5040 2.00000
231 -5.4883 2.00000
232 -5.4703 2.00000
233 -5.4651 2.00000
234 -5.4163 2.00000
235 -5.4057 2.00000
236 -5.3499 2.00000
237 -5.3262 2.00000
238 -5.3066 2.00000
239 -5.2781 2.00000
240 -5.2606 2.00000
241 -5.2366 2.00000
242 -5.2073 2.00000
243 -5.1872 2.00000
244 -5.1573 2.00000
245 -5.1342 2.00000
246 -5.1223 2.00000
247 -5.0729 2.00000
248 -5.0538 2.00000
249 -5.0464 2.00000
250 -5.0310 2.00000
251 -5.0081 2.00000
252 -4.9620 2.00000
253 -4.9275 2.00000
254 -4.9183 2.00000
255 -4.8863 2.00000
256 -4.8673 2.00000
257 -4.8024 2.00000
258 -4.7883 2.00000
259 -4.7703 2.00000
260 -4.7381 2.00000
261 -4.7225 2.00000
262 -4.6825 2.00000
263 -4.6462 2.00000
264 -4.5977 2.00000
265 -4.5786 2.00000
266 -4.5117 2.00000
267 -4.4416 2.00000
268 -4.3551 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.452 -0.029 -0.315 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3821.59235 35.79328 -3055.58826 -202.28290 2241.41114 1090.57340
Hartree 5977.37465 9610.84939 6471.21608 -324.03611 1140.21354 191.22923
E(xc) -2772.97000 -2774.91377 -2772.82989 0.99076 5.76798 4.83777
Local -10793.21888-18377.58214-12114.10236 553.31485 -3310.52486 -1203.00488
n-local -1260.50864 -1259.30585 -1258.41903 -8.11942 -0.18198 -5.05362
augment 137.00539 139.32007 140.74403 -0.37967 2.29277 0.24633
Kinetic 11610.91802 11707.59089 11668.93583 -18.03032 -79.36650 -74.97685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1742797 -13.4305851 -15.2260472 1.4571919 -0.3878949 3.8513861
in kB -11.9721025 -8.8472470 -10.0299874 0.9599088 -0.2555214 2.5370573
external PRESSURE = -10.2831123 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.460E+00 -.459E+02 -.370E+02 0.373E+00 0.509E+02 0.400E+02 0.889E-01 -.506E+01 -.295E+01 -.985E-03 -.519E-03 -.124E-02
-.279E+02 -.336E+02 -.465E+02 0.312E+02 0.341E+02 0.513E+02 -.336E+01 -.479E+00 -.475E+01 -.758E-03 -.768E-04 -.395E-03
0.378E+02 -.157E+02 -.444E+02 -.399E+02 0.171E+02 0.497E+02 0.207E+01 -.136E+01 -.534E+01 0.122E-02 -.684E-03 -.339E-03
0.437E+02 -.294E+02 -.181E+02 -.485E+02 0.325E+02 0.185E+02 0.482E+01 -.310E+01 -.435E+00 0.785E-03 -.353E-03 -.178E-04
-.142E+02 0.260E+02 0.246E+02 0.165E+02 -.275E+02 -.296E+02 -.220E+01 0.151E+01 0.508E+01 -.309E-03 0.207E-03 0.717E-03
-.398E+02 0.358E+02 0.207E+02 0.448E+02 -.387E+02 -.212E+02 -.495E+01 0.291E+01 0.475E+00 -.950E-03 0.466E-03 0.127E-02
0.563E+02 0.236E+01 0.316E+02 -.619E+02 -.420E+01 -.359E+02 0.560E+01 0.184E+01 0.430E+01 0.445E-03 0.199E-03 0.504E-03
0.904E+01 -.180E+02 0.175E+02 -.120E+02 0.198E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 0.566E-03 -.292E-03 0.104E-02
-----------------------------------------------------------------------------------------------
0.811E+01 0.495E+01 0.600E+02 -.191E-11 0.231E-12 -.102E-11 -.812E+01 -.496E+01 -.599E+02 -.581E-02 -.209E-01 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59318 5.98900 11.81016 -0.008025 0.005793 -0.010979
0.29195 6.68559 12.40311 0.001486 -0.009917 0.003348
0.37765 7.96008 11.82477 0.008179 -0.010751 0.006817
12.76574 8.07661 10.79708 -0.009293 -0.006022 -0.005011
1.30467 8.90070 12.25712 0.010341 0.006142 0.007704
2.12571 8.48205 13.29748 0.002872 0.007752 0.012291
2.05376 7.19818 0.45371 -0.001292 0.003100 0.008396
1.13893 6.24935 0.01300 0.013070 0.002322 0.016069
2.90862 7.16656 1.66867 -0.020518 -0.002455 -0.005306
3.02379 9.31171 0.73271 -0.012431 -0.011618 -0.008364
3.66769 9.06184 3.09648 -0.015110 -0.013014 0.002931
4.59941 10.08773 3.23730 -0.000225 0.000835 -0.009586
4.67916 10.80388 4.43196 -0.003771 -0.004775 0.003056
3.82214 10.46934 5.47791 -0.006424 0.004644 0.001532
2.89164 9.43150 5.34400 -0.001080 -0.002658 0.000217
2.81396 8.72665 4.15702 0.000328 0.013524 0.014042
4.46457 12.27185 6.98925 -0.006169 -0.002160 -0.008621
5.85266 12.37201 7.01607 0.003261 -0.008802 0.004164
6.43630 0.03201 7.58322 -0.003120 0.004811 0.006522
5.62663 1.04145 8.10489 -0.005773 0.005966 0.005375
4.23364 0.94941 8.03201 -0.002117 -0.004625 -0.002343
3.65735 13.29646 7.46903 0.002685 -0.003873 0.006307
7.18374 2.06531 9.79584 -0.002264 0.008761 0.000936
7.30161 3.43493 10.36528 0.001652 0.001741 0.005762
6.34069 4.24741 9.75538 0.011085 0.015771 0.015068
5.65439 3.45046 8.71838 -0.001776 -0.001695 -0.000714
6.13338 5.57705 10.10813 -0.001210 0.006597 -0.000872
7.00638 6.06031 11.07415 -0.002248 0.003007 -0.003366
7.98773 5.25574 11.65893 -0.012153 -0.007058 -0.005457
8.16024 3.91188 11.34890 0.007179 0.003937 0.009328
8.84226 6.11081 12.50819 0.001975 0.002873 0.000302
7.19872 7.45388 11.55549 0.004663 -0.006898 0.002495
9.26251 8.56601 12.49091 -0.005038 0.007556 -0.003826
10.27118 8.50721 0.05494 -0.006462 0.005309 -0.009334
11.26433 9.47656 0.07480 0.000087 -0.000940 -0.006835
11.23056 10.52689 12.56529 -0.001345 0.009979 -0.000334
10.18880 10.63235 11.64536 0.003226 -0.004484 -0.010114
9.20617 9.64963 11.60001 -0.002742 0.001633 -0.005059
12.58640 11.97372 0.39835 0.002135 -0.010281 0.003640
0.45565 12.10268 0.77136 0.012061 -0.005205 -0.019784
0.77591 12.50087 2.07433 0.016435 -0.006165 -0.012072
13.21580 12.80123 2.96422 0.013397 -0.003766 -0.005301
11.88088 12.77894 2.53849 0.008102 -0.005180 -0.011394
11.56032 12.35020 1.26734 0.014209 0.003302 -0.002554
12.56756 12.31215 5.25397 -0.006678 0.005160 0.008833
12.61790 13.02849 6.53212 -0.001328 0.004835 0.012830
0.20017 0.47920 6.46759 0.000250 0.002050 0.000977
0.68394 0.53161 5.04492 -0.000836 0.003828 0.002609
0.61708 1.17205 7.60029 0.012690 0.004954 -0.004592
13.31693 0.96758 8.74701 -0.003981 -0.000128 -0.010371
12.15275 0.20466 8.72077 0.003331 -0.008921 -0.016990
11.79030 12.88983 7.63397 -0.008102 -0.005434 -0.001546
11.45588 0.31044 10.01277 -0.002814 -0.006020 -0.017618
0.04614 1.49342 10.15929 0.004189 -0.002129 0.004760
11.92341 1.47251 12.16808 0.013991 0.014081 0.011323
10.57355 1.48634 12.56344 -0.002580 -0.004585 -0.016791
10.20958 1.93263 0.42797 0.001353 -0.009919 -0.006215
11.18451 2.39745 1.31129 0.003519 -0.000204 -0.008824
12.52930 2.36560 0.93894 0.006706 -0.006342 0.002355
12.90162 1.89241 13.08852 0.004159 0.003275 0.004082
9.78844 3.38809 3.05907 -0.011246 0.003826 0.010989
8.84380 4.02696 2.24925 -0.007326 0.007313 -0.007468
7.77233 4.70641 2.83285 0.003595 -0.000290 0.012959
7.63807 4.74975 4.21801 -0.001141 -0.001776 0.004522
8.57825 4.09389 5.02509 0.001353 -0.000901 0.017405
9.64335 3.41089 4.45328 -0.003028 0.004890 0.007007
5.40425 5.37753 5.37292 -0.004027 0.002055 0.001620
5.12975 6.51923 6.31845 -0.009889 0.010837 0.009396
6.23983 7.37312 6.30893 -0.004007 0.005645 0.008565
7.18347 6.88319 5.28198 -0.003991 0.007939 0.001113
6.38769 8.45176 7.17744 0.002579 0.002646 -0.004651
5.31866 8.65837 8.03723 0.001504 -0.009343 -0.007099
4.16414 7.87417 7.99686 0.001543 -0.005130 -0.009062
4.03747 6.77197 7.14835 -0.011603 -0.002978 -0.000446
3.16189 8.49890 8.90539 -0.004717 -0.008444 -0.004520
5.12030 9.75823 9.01002 -0.003114 0.000840 0.000196
3.05810 10.79015 9.97323 0.006218 0.006235 0.005238
1.69549 10.94574 9.69730 -0.001361 -0.003539 -0.003019
1.02658 12.11492 10.04762 -0.000834 0.002096 0.002728
1.73042 13.19351 10.59031 0.006333 0.002206 -0.000193
3.06084 12.99844 10.97541 0.000928 0.003677 0.007141
3.71747 11.80058 10.69451 0.002843 0.008525 0.007564
1.49449 3.64484 10.00981 -0.026982 -0.014169 -0.022973
0.09452 3.06658 10.16488 0.008491 0.013257 -0.021107
12.56757 3.59174 9.17826 0.008943 -0.003666 0.001483
12.96510 4.30369 8.09791 -0.016304 -0.013801 0.001795
0.90243 4.53046 7.81933 -0.005662 -0.017709 0.003150
1.85961 4.18517 8.70999 -0.005042 0.003336 -0.001432
11.07307 5.86001 7.88774 0.001235 0.017416 -0.003620
10.87158 6.99374 6.98095 -0.004444 0.000079 -0.010195
11.51666 6.71354 5.76731 -0.000737 -0.005165 -0.002160
12.30260 5.46708 5.94712 -0.013432 0.010869 0.006046
11.39168 7.54307 4.65577 0.001028 -0.005029 0.003174
10.63431 8.68852 4.87585 0.003255 -0.016902 0.006420
10.11260 9.01664 6.12917 0.004943 -0.002974 0.005330
10.18949 8.17642 7.22706 0.000310 -0.019060 0.007111
9.33539 10.26442 6.00953 -0.008014 -0.001108 -0.004057
10.10063 9.67393 3.90109 0.000083 -0.002811 -0.003760
8.61605 11.69757 4.12741 0.008667 0.004988 0.011280
7.81835 11.58576 2.98482 0.002071 0.013712 0.022953
7.02415 12.65809 2.57953 -0.006373 0.005447 0.002215
7.03089 0.37337 3.32799 0.001785 0.004795 0.004257
7.87569 0.49855 4.43596 -0.005490 0.009765 0.003898
8.66907 12.90720 4.83050 0.001856 0.017368 0.016201
5.58130 1.73147 1.93666 -0.001744 0.001485 -0.005431
4.39263 2.45965 2.04240 0.008268 0.003780 0.016974
3.75027 2.87179 0.87741 -0.001910 -0.000981 0.029302
4.27472 2.54981 13.02551 -0.014499 0.003864 0.014154
5.45869 1.81797 12.94452 0.012093 -0.010320 0.000464
6.13342 1.41507 0.69298 -0.019640 0.018682 0.008251
12.05016 6.88308 10.89715 -0.003110 0.001344 -0.002911
3.41229 8.48399 1.82271 -0.006949 -0.011060 -0.013629
6.19012 2.15216 8.78627 -0.009177 0.003675 -0.006228
8.40095 7.44661 12.30710 -0.000665 0.008263 0.001038
13.39942 13.01034 4.36064 0.005681 0.006316 0.004891
12.28086 1.05331 10.85569 0.002585 0.006002 0.002576
6.71354 5.63114 4.86598 0.008769 0.000181 -0.008542
3.76281 9.66473 9.44481 -0.000423 0.005763 -0.001092
12.04449 5.02893 7.29134 -0.015524 0.001661 0.001804
9.31081 10.58081 4.64751 -0.005337 0.001753 -0.003234
3.78291 11.09658 6.69754 -0.003839 0.009250 0.002544
12.16822 4.86702 12.05406 0.004269 -0.009622 0.015440
12.52315 8.97951 10.00841 0.009901 -0.001328 0.008080
3.10468 6.23876 2.43880 0.002530 0.007493 -0.011931
3.32583 10.48662 0.59598 0.002942 -0.007717 -0.004091
12.26038 11.47039 12.54944 0.004884 0.002755 -0.001778
7.76358 1.04988 10.13935 0.003083 -0.004624 0.005650
4.79422 3.82448 7.93253 0.008065 -0.000345 -0.001188
9.76710 5.75218 13.21940 -0.005883 -0.001191 0.010113
6.48695 8.42386 11.34129 -0.000888 -0.003821 0.002053
10.93928 2.77664 2.62067 0.001670 -0.000638 0.012019
11.95885 11.27823 5.01276 0.003620 -0.000477 -0.004027
1.51097 1.26985 4.54166 0.005580 -0.000897 0.000061
10.34546 13.31886 10.26084 -0.002127 0.003401 0.000089
2.25799 3.72140 10.97849 0.006797 0.002757 0.010894
1.23044 1.01073 10.79840 0.005377 -0.002709 -0.009210
4.70718 4.42700 5.08470 -0.015849 0.002869 0.005150
8.18112 7.43779 4.84142 -0.011954 0.003248 0.008567
2.02188 8.09978 9.11393 -0.002969 -0.002086 0.002627
5.93095 10.60108 9.34692 0.002749 -0.001700 -0.000248
6.20101 1.44427 3.14015 0.004623 0.002819 -0.009598
10.51464 5.64600 8.96273 0.012742 -0.002846 -0.015713
13.05235 4.90914 5.16529 0.000167 -0.007201 0.018194
8.77853 10.87886 6.91635 0.004088 -0.000114 -0.006779
10.24094 9.69694 2.69325 0.000902 0.000879 0.003051
1.34211 9.90959 11.85330 0.006392 0.004752 -0.005230
1.04394 5.26421 0.46964 -0.003881 -0.012378 0.001230
5.23580 10.35594 2.39725 0.010883 0.002881 -0.005823
5.38412 11.62717 4.52820 0.010580 -0.001859 -0.004736
2.21084 9.22039 6.16894 -0.008229 -0.008298 -0.001194
2.07200 7.93655 4.04101 0.009692 0.011592 -0.005805
6.49348 11.56331 6.67284 0.006308 -0.003068 0.001496
7.51964 0.08945 7.67154 0.006470 -0.004595 -0.000476
3.61138 1.73402 8.45561 0.003442 0.003183 0.002056
2.57990 13.15241 7.46348 0.006796 0.005870 0.003695
5.37112 6.19506 9.63611 0.006727 -0.001852 0.001518
8.94025 3.30528 11.80948 -0.006598 0.000489 0.000267
10.29324 7.70055 0.77906 0.003755 0.000760 0.006687
12.04191 9.43289 0.83526 0.015108 0.007419 0.003228
10.14269 11.48176 10.96728 0.002904 -0.000278 -0.016525
8.39920 9.73842 10.87362 0.003677 -0.003049 -0.002097
1.24957 11.83750 0.07318 0.006099 0.009609 0.011785
1.81763 12.53244 2.39620 -0.008588 -0.005041 -0.011533
11.08617 13.07121 3.22429 -0.003771 -0.000570 -0.005487
10.52079 12.27646 0.95195 -0.000591 0.007742 -0.004996
1.48063 1.83492 7.57100 -0.000815 -0.005703 -0.005363
10.92728 12.22232 7.66647 0.003750 -0.000059 -0.006320
9.80896 1.11407 11.88377 -0.003165 0.001469 0.014276
9.16232 1.89480 0.72557 0.000136 -0.004533 0.001016
13.28392 2.68793 1.65819 0.012680 -0.008048 -0.009871
0.48866 1.85217 12.83184 -0.013050 -0.001670 0.003364
8.98005 4.06305 1.17246 0.008856 -0.000685 -0.013760
7.05650 5.24037 2.20614 0.002474 -0.005391 -0.006623
8.48318 4.14523 6.11224 -0.010341 0.004146 -0.003005
10.39368 2.90903 5.06629 -0.011040 0.006584 0.011823
7.26179 9.10291 7.18617 -0.008138 -0.004928 0.001052
3.14185 6.15482 7.12950 0.000040 0.003412 0.001501
1.12133 10.14511 9.23875 -0.007342 -0.006864 -0.002545
13.42847 12.13884 9.88581 -0.006692 -0.002124 -0.001163
3.58989 0.33273 11.48672 -0.002579 -0.011892 0.001758
4.75773 11.68253 10.98545 -0.007416 -0.005813 0.002390
13.23723 3.36525 11.17520 -0.012269 0.007461 0.015064
11.51124 3.42098 9.38312 0.013112 0.007777 -0.007006
1.17341 5.00968 6.87870 0.004339 0.001260 -0.015325
2.91131 4.40049 8.53006 0.022740 0.004012 -0.009098
11.82300 7.29636 3.68525 0.002922 -0.002600 -0.003898
9.73799 8.41844 8.18944 -0.000946 -0.001491 0.003701
7.79403 10.64866 2.43019 -0.001914 -0.015368 -0.004114
6.36595 12.54486 1.72021 -0.012705 0.000857 -0.015397
7.86517 1.43473 4.99063 0.000904 -0.004142 -0.006243
9.30473 12.99857 5.70911 -0.003901 0.003018 -0.000157
4.00678 2.70757 3.03291 0.005432 0.000617 -0.019538
2.83151 3.45640 0.95563 0.019343 -0.012131 -0.003304
5.87462 1.54063 11.97623 0.005196 -0.009025 -0.008588
7.07117 0.86600 0.61476 -0.013880 0.004308 -0.000692
11.26414 6.63109 10.28938 0.003964 -0.006058 0.007642
3.75406 2.87349 12.12687 0.001720 -0.000755 -0.007880
-----------------------------------------------------------------------------------
total drift: -0.014577 -0.036777 0.018872
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4315129398 eV
energy without entropy= -1428.4782741620 energy(sigma->0) = -1428.44710001
d Force = 0.5943097E-03[ 0.397E-03, 0.792E-03] d Energy = 0.6508391E-03-0.565E-04
d Force = 0.2504888E+01[ 0.250E+01, 0.251E+01] d Ewald = 0.2504888E+01 0.541E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000651 1 .order -0.000594 -0.000792 -0.000397
(g-gl).g = 0.338E-02 g.g = 0.365E-02 gl.gl = 0.343E-02
g(Force) = 0.365E-02 g(Stress)= 0.000E+00 ortho =-0.254E-03
gamma = 0.98379
trial = 0.23283
opt step = 0.33715 (harmonic = 0.46695) maximal distance =0.00219688
next E = -1428.431607 (d E = -0.00074)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1133861E-03 (-0.3049445E-02)
number of electron 692.0000049 magnetization
augmentation part 29.5196976 magnetization
free energy = -0.142843162732E+04 energy without entropy= -0.142847842813E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.4945663E-04 (-0.6610864E-04)
number of electron 692.0000049 magnetization
augmentation part 29.5197140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
0.9501
free energy = -0.142843167677E+04 energy without entropy= -0.142847846640E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) : 0.3945519E-05 (-0.1683387E-05)
number of electron 692.0000049 magnetization
augmentation part 29.5197140 magnetization
free energy = -0.142843167283E+04 energy without entropy= -0.142847849594E+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 -57.1052 2 -55.1921 3 -55.2106 4 -57.1266 5 -55.0495
6 -55.2581 7 -55.2744 8 -55.1580 9 -57.1977 10 -57.2198
11 -55.3131 12 -54.3943 13 -54.2766 14 -55.8269 15 -54.3323
16 -54.4503 17 -55.6379 18 -54.2204 19 -54.3165 20 -55.3626
21 -54.3728 22 -54.2107 23 -57.3826 24 -55.4915 25 -55.4868
26 -57.4249 27 -55.3900 28 -55.4969 29 -55.4617 30 -55.3109
31 -57.3571 32 -57.4075 33 -55.2702 34 -54.0740 35 -54.0270
36 -55.3806 37 -53.8304 38 -54.0962 39 -55.5269 40 -54.0955
41 -54.2623 42 -55.2048 43 -54.2264 44 -54.0832 45 -57.2640
46 -55.2916 47 -55.3711 48 -57.2568 49 -55.2397 50 -55.4415
51 -55.2114 52 -55.1596 53 -56.9020 54 -57.4531 55 -55.3286
56 -54.1618 57 -54.2508 58 -55.6559 59 -54.1354 60 -54.2326
61 -55.9368 62 -54.3444 63 -54.5211 64 -55.3610 65 -54.6298
66 -54.4719 67 -57.1749 68 -55.3531 69 -55.3568 70 -57.2441
71 -55.1976 72 -55.2999 73 -55.3453 74 -55.2759 75 -57.2880
76 -57.1382 77 -55.2759 78 -54.1381 79 -54.1895 80 -55.7150
81 -54.0984 82 -54.1517 83 -56.4139 84 -54.9849 85 -54.9839
86 -56.0008 87 -55.1446 88 -54.5812 89 -57.8294 90 -55.5585
91 -55.5634 92 -57.6783 93 -55.3691 94 -55.3965 95 -55.3798
96 -55.3614 97 -57.3082 98 -57.2452 99 -55.3972 100 -54.4978
101 -54.3810 102 -55.8107 103 -54.2667 104 -54.4742 105 -55.4064
106 -53.7348 107 -53.7998 108 -53.5947 109 -53.9284 110 -53.9964
111 -70.2297 112 -70.5714 113 -70.8694 114 -70.8264 115 -70.6465
116 -70.5326 117 -70.5559 118 -70.6604 119 -71.1421 120 -70.7559
121 -77.2306 122 -75.8010 123 -75.7711 124 -75.9005 125 -75.9594
126 -76.8126 127 -76.0565 128 -76.1497 129 -76.1026 130 -76.1149
131 -77.2759 132 -76.0450 133 -75.8952 134 -75.4880 135 -75.7214
136 -77.1594 137 -75.8055 138 -75.9804 139 -75.9760 140 -75.8474
141 -77.0727 142 -76.6537 143 -76.4050 144 -76.0236 145 -75.9363
146 -37.9162 147 -38.0649 148 -37.5844 149 -37.5969 150 -37.7178
151 -37.7269 152 -37.4463 153 -37.4700 154 -37.7138 155 -37.6139
156 -38.3665 157 -38.1733 158 -37.2403 159 -37.3719 160 -36.9121
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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 904.81754 904.81754 904.81754
Ewald -3821.59758 35.29260 -3056.20433 -202.32488 2240.79687 1090.72919
Hartree 5977.33013 9610.42796 6470.55313 -324.20544 1139.83858 191.46228
E(xc) -2772.95407 -2774.89925 -2772.81437 0.99133 5.76702 4.83778
Local -10793.15926-18376.68402-12112.84734 553.54788 -3309.56453 -1203.40508
n-local -1260.48647 -1259.27910 -1258.39749 -8.12387 -0.17872 -5.04935
augment 137.00674 139.32227 140.74889 -0.38014 2.29348 0.24570
Kinetic 11610.79336 11707.49551 11668.84171 -18.04600 -79.36215 -74.98516
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2496165 -13.5064759 -15.3022624 1.4588749 -0.4094407 3.8353735
in kB -12.0217297 -8.8972391 -10.0801933 0.9610175 -0.2697145 2.5265092
external PRESSURE = -10.3330541 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.398E+02 -.226E+02 0.250E+01 -.440E+02 0.259E+02 -.505E+01 0.415E+01 -.335E+01 0.255E+01 -.120E-03 -.107E-03 0.788E-04
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0.481E+02 0.326E+02 -.598E+01 -.527E+02 -.362E+02 0.621E+01 0.468E+01 0.362E+01 -.236E+00 0.226E-03 0.177E-03 0.207E-03
0.656E+02 0.176E+02 0.126E+02 -.698E+02 -.197E+02 -.164E+02 0.416E+01 0.217E+01 0.377E+01 0.783E-03 0.721E-04 -.258E-04
0.653E+02 0.125E+02 -.857E+01 -.709E+02 -.127E+02 0.101E+02 0.557E+01 0.230E+00 -.157E+01 0.145E-03 -.600E-05 -.508E-03
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0.112E+02 -.699E+01 0.422E+02 -.104E+02 0.729E+01 -.481E+02 -.791E+00 -.297E+00 0.589E+01 -.307E-03 0.243E-03 0.242E-03
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0.903E+01 -.180E+02 0.175E+02 -.119E+02 0.198E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 0.288E-03 -.550E-04 0.224E-04
-----------------------------------------------------------------------------------------------
0.814E+01 0.490E+01 0.599E+02 -.119E-11 -.934E-12 0.838E-12 -.813E+01 -.497E+01 -.599E+02 -.169E-01 0.189E-01 -.349E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59295 5.98887 11.81024 -0.007383 0.003102 -0.008450
0.29184 6.68540 12.40316 0.002497 -0.007628 0.003181
0.37765 7.95996 11.82481 0.005602 -0.014602 0.005855
12.76566 8.07639 10.79712 -0.005769 -0.007589 -0.000744
1.30472 8.90055 12.25704 0.011275 0.006767 0.008313
2.12581 8.48193 13.29738 0.001887 0.005451 0.011420
2.05383 7.19804 0.45362 -0.001671 0.003223 0.007202
1.13892 6.24919 0.01300 0.012523 0.001129 0.016144
2.90862 7.16652 1.66858 -0.020704 -0.003394 -0.005637
3.02384 9.31152 0.73264 -0.008433 -0.002286 -0.009068
3.66764 9.06185 3.09647 -0.011470 -0.009339 0.004625
4.59957 10.08779 3.23740 -0.004742 -0.005636 -0.011328
4.67931 10.80392 4.43201 -0.007426 -0.007754 0.006126
3.82216 10.46936 5.47793 -0.008505 0.003176 0.001291
2.89152 9.43148 5.34404 0.005246 0.002420 -0.003168
2.81392 8.72666 4.15703 0.000036 0.013626 0.013251
4.46453 12.27187 6.98939 -0.006756 -0.002577 -0.008439
5.85258 12.37206 7.01624 0.008322 -0.012024 0.003397
6.43638 0.03205 7.58331 -0.003887 0.002603 0.007057
5.62671 1.04143 8.10501 -0.005616 0.009701 0.006782
4.23372 0.94953 8.03209 -0.002475 -0.003768 -0.001249
3.65742 13.29653 7.46917 -0.001478 -0.002047 0.007526
7.18376 2.06545 9.79596 0.001894 -0.001355 0.002589
7.30171 3.43498 10.36540 0.000033 0.003845 0.004950
6.34087 4.24755 9.75546 0.009807 0.012431 0.012448
5.65454 3.45054 8.71838 0.000547 0.001079 0.001903
6.13344 5.57717 10.10815 -0.000126 0.007138 -0.000743
7.00633 6.06040 11.07423 -0.001026 0.002895 -0.002076
7.98764 5.25577 11.65906 -0.013102 -0.003410 -0.004334
8.16026 3.91195 11.34907 0.006739 0.002682 0.010243
8.84212 6.11088 12.50836 -0.000863 0.004149 -0.001864
7.19868 7.45401 11.55556 0.006175 -0.008988 0.003547
9.26264 8.56619 12.49086 -0.010751 0.002459 -0.004589
10.27124 8.50737 0.05489 -0.005571 0.005226 -0.009138
11.26442 9.47665 0.07448 0.005146 0.000086 -0.004108
11.23068 10.52691 12.56485 -0.000743 0.010607 -0.002739
10.18883 10.63226 11.64488 0.006889 -0.001018 -0.013495
9.20619 9.64964 11.59976 -0.003255 0.000222 -0.006129
12.58663 11.97373 0.39787 0.000263 -0.011030 -0.000632
0.45589 12.10257 0.77087 0.011561 -0.002857 -0.016695
0.77616 12.50070 2.07392 0.021730 -0.006042 -0.013531
13.21613 12.80115 2.96397 0.009582 -0.005077 -0.011858
11.88116 12.77886 2.53804 0.007675 -0.004698 -0.012161
11.56050 12.35022 1.26684 0.019955 0.003329 -0.001826
12.56784 12.31212 5.25366 -0.011589 0.000938 0.012020
12.61800 13.02841 6.53199 0.003631 0.007401 0.008162
0.20034 0.47918 6.46737 -0.003241 -0.000811 0.004872
0.68406 0.53151 5.04469 0.001334 0.005860 0.004054
0.61718 1.17196 7.60023 0.016294 0.007620 -0.005285
13.31704 0.96756 8.74701 -0.007169 -0.003058 -0.012419
12.15275 0.20461 8.72066 0.008092 -0.004393 -0.013946
11.79041 12.88979 7.63384 -0.009787 -0.006435 -0.002421
11.45592 0.31061 10.01272 -0.008512 -0.009148 -0.017737
0.04613 1.49347 10.15936 0.005898 -0.004224 0.001967
11.92346 1.47255 12.16818 0.013210 0.014470 0.013367
10.57356 1.48638 12.56374 -0.005192 -0.005518 -0.015643
10.20954 1.93261 0.42833 0.007696 -0.010080 -0.007702
11.18461 2.39742 1.31161 0.000141 -0.000074 -0.005781
12.52935 2.36557 0.93923 0.006492 -0.009046 -0.002902
12.90171 1.89236 13.08869 0.003273 0.004496 0.009896
9.78839 3.38817 3.05944 -0.005919 0.000915 0.008929
8.84388 4.02692 2.24950 -0.008452 0.008956 -0.013644
7.77219 4.70639 2.83281 0.006014 -0.002080 0.009824
7.63798 4.74971 4.21785 -0.009055 0.004071 0.012012
8.57799 4.09395 5.02523 -0.000775 0.000077 0.020650
9.64317 3.41103 4.45362 0.003567 0.000944 0.012459
5.40401 5.37759 5.37282 -0.001695 0.008656 0.003543
5.12952 6.51930 6.31842 -0.008215 0.011385 0.007581
6.23961 7.37318 6.30891 -0.003631 0.004047 0.006474
7.18331 6.88324 5.28187 -0.015879 0.005356 0.007461
6.38757 8.45174 7.17745 0.002461 0.003822 -0.003981
5.31856 8.65830 8.03729 -0.003247 -0.009180 -0.004809
4.16397 7.87412 7.99693 0.003798 -0.003930 -0.009193
4.03729 6.77198 7.14835 -0.014341 -0.003479 -0.000339
3.16174 8.49887 8.90552 -0.001191 -0.009534 -0.006676
5.12009 9.75817 9.01015 0.004400 0.003255 -0.000982
3.05797 10.79011 9.97336 0.008506 0.006852 0.006220
1.69546 10.94577 9.69738 -0.004587 -0.004473 -0.003978
1.02650 12.11493 10.04769 -0.001829 0.002384 0.002927
1.73036 13.19346 10.59043 0.005433 0.004973 0.000357
3.06078 12.99839 10.97558 0.000261 0.004695 0.008237
3.71736 11.80051 10.69467 0.005196 0.008761 0.009653
1.49438 3.64490 10.00971 -0.015222 -0.014799 -0.014346
0.09460 3.06655 10.16466 0.004072 0.016803 -0.004814
12.56748 3.59168 9.17839 0.010583 -0.001815 -0.003867
12.96502 4.30348 8.09789 -0.013919 -0.012450 -0.000072
0.90246 4.53036 7.81917 -0.013190 -0.024763 0.012314
1.85953 4.18499 8.70995 0.002031 0.007083 -0.006664
11.07299 5.85980 7.88742 0.000901 0.014809 0.001302
10.87151 6.99360 6.98085 -0.003132 -0.000195 -0.012153
11.51667 6.71343 5.76720 -0.001922 -0.003312 -0.004706
12.30266 5.46690 5.94689 -0.022306 0.016318 0.015216
11.39162 7.54308 4.65566 0.000196 -0.005991 0.007223
10.63419 8.68854 4.87599 0.005978 -0.018574 0.004004
10.11256 9.01668 6.12921 0.005460 -0.006995 0.012385
10.18953 8.17632 7.22717 0.000397 -0.017747 0.001680
9.33539 10.26446 6.00959 -0.011791 0.001857 0.000129
10.10058 9.67402 3.90146 0.000538 -0.001095 -0.021700
8.61578 11.69773 4.12750 0.014364 -0.001354 0.014253
7.81825 11.58576 2.98489 0.001030 0.017013 0.024840
7.02417 12.65832 2.57977 -0.010463 -0.000614 -0.005185
7.03095 0.37348 3.32814 0.001918 0.007960 0.005827
7.87575 0.49867 4.43607 -0.005123 0.014975 0.007680
8.66907 12.90730 4.83064 0.002045 0.018124 0.016416
5.58138 1.73157 1.93671 -0.005175 0.002858 -0.011823
4.39258 2.45978 2.04242 0.014085 0.000480 0.013909
3.75020 2.87185 0.87735 -0.002303 0.000080 0.033607
4.27462 2.54981 13.02556 -0.014799 0.003207 0.007795
5.45862 1.81786 12.94451 0.008685 -0.007874 0.000661
6.13346 1.41501 0.69288 -0.023719 0.021785 0.014522
12.04997 6.88297 10.89731 -0.004288 -0.001240 -0.001283
3.41219 8.48396 1.82269 -0.006718 -0.011190 -0.012559
6.19025 2.15221 8.78629 -0.009332 0.004908 -0.005917
8.40084 7.44673 12.30728 -0.000332 0.010592 0.001034
13.39956 13.01034 4.36030 0.007535 0.006831 0.008695
12.28077 1.05346 10.85571 0.005179 0.006990 0.001275
6.71326 5.63130 4.86583 0.011206 -0.006129 -0.012970
3.76270 9.66471 9.44491 -0.002143 0.005021 -0.000322
12.04446 5.02862 7.29115 -0.017575 0.003872 -0.000359
9.31067 10.58090 4.64765 -0.005231 0.002115 -0.002502
3.78282 11.09665 6.69754 -0.003846 0.009913 0.003024
12.16796 4.86686 12.05419 0.003969 -0.006633 0.015295
12.52323 8.97917 10.00840 0.008745 0.001103 0.003293
3.10469 6.23868 2.43862 0.003378 0.006082 -0.011261
3.32614 10.48649 0.59588 0.002685 -0.014102 -0.004880
12.26055 11.47046 12.54889 0.003671 0.001348 -0.001933
7.76354 1.04984 10.13954 -0.001134 0.002779 0.004516
4.79439 3.82469 7.93261 0.007707 0.000235 -0.002614
9.76697 5.75228 13.21946 -0.003671 -0.001913 0.013539
6.48695 8.42397 11.34124 -0.001407 -0.002461 0.001614
10.93942 2.77665 2.62108 -0.000425 0.000757 0.013221
11.95917 11.27810 5.01255 0.007220 0.001329 -0.005487
1.51118 1.26975 4.54157 0.006520 -0.002053 -0.001069
10.34546 13.31903 10.26081 -0.000651 0.005514 -0.000650
2.25823 3.72153 10.97841 -0.002133 0.002253 0.001618
1.23041 1.01079 10.79846 0.005962 -0.004235 -0.008672
4.70691 4.42716 5.08469 -0.019574 -0.000324 0.003358
8.18084 7.43779 4.84147 -0.003594 0.008522 0.004166
2.02183 8.09965 9.11403 -0.005376 -0.002664 0.004361
5.93091 10.60103 9.34695 -0.001131 -0.004262 -0.000391
6.20113 1.44447 3.14014 0.006148 0.003144 -0.006735
10.51457 5.64572 8.96244 0.011663 -0.004061 -0.017396
13.05227 4.90905 5.16514 0.006199 -0.012254 0.010726
8.77849 10.87888 6.91647 0.005831 -0.001925 -0.008337
10.24099 9.69707 2.69344 0.000342 0.001702 0.012530
1.34216 9.90947 11.85331 0.006153 0.004421 -0.005719
1.04381 5.26401 0.46964 -0.003120 -0.010713 0.001002
5.23610 10.35590 2.39746 0.011176 0.003163 -0.007081
5.38418 11.62715 4.52822 0.012795 0.000496 -0.004027
2.21068 9.22046 6.16881 -0.010319 -0.008904 0.001869
2.07195 7.93655 4.04113 0.009672 0.011655 -0.006596
6.49349 11.56327 6.67308 0.004199 -0.000848 0.002254
7.51975 0.08944 7.67160 0.005607 -0.004620 -0.000405
3.61142 1.73421 8.45559 0.004464 0.002341 0.001837
2.57989 13.15256 7.46372 0.009285 0.006153 0.003424
5.37127 6.19524 9.63610 0.006186 -0.002062 0.000908
8.94018 3.30532 11.80969 -0.006007 0.000596 0.000812
10.29330 7.70078 0.77917 0.003513 0.001784 0.005597
12.04224 9.43304 0.83486 0.012741 0.007504 0.001308
10.14275 11.48163 10.96659 0.003090 -0.002588 -0.014905
8.39913 9.73829 10.87344 0.004385 -0.002983 -0.001791
1.24974 11.83746 0.07266 0.007489 0.009245 0.011071
1.81810 12.53222 2.39540 -0.012157 -0.004939 -0.011070
11.08627 13.07123 3.22364 -0.002720 -0.000516 -0.004709
10.52105 12.27659 0.95144 -0.003093 0.007778 -0.005841
1.48082 1.83490 7.57099 -0.003416 -0.007890 -0.005338
10.92739 12.22229 7.66627 0.003617 -0.000138 -0.006164
9.80877 1.11408 11.88425 -0.001660 0.001760 0.013873
9.16239 1.89480 0.72592 -0.002779 -0.004876 0.001863
13.28391 2.68789 1.65842 0.014920 -0.007414 -0.008063
0.48885 1.85209 12.83242 -0.013706 -0.001823 0.001540
8.98033 4.06295 1.17258 0.008485 -0.000839 -0.009263
7.05641 5.24024 2.20588 0.003022 -0.005713 -0.005419
8.48268 4.14540 6.11246 -0.010105 0.004038 -0.006733
10.39359 2.90920 5.06697 -0.016048 0.009775 0.007224
7.26168 9.10291 7.18621 -0.008596 -0.005278 0.000911
3.14162 6.15483 7.12944 0.001265 0.004348 0.001578
1.12125 10.14521 9.23870 -0.006814 -0.006599 -0.002190
13.42837 12.13893 9.88576 -0.004929 -0.002347 -0.000815
3.58982 0.33276 11.48690 -0.003373 -0.013490 0.001031
4.75766 11.68253 10.98574 -0.009476 -0.006314 0.001548
13.23731 3.36533 11.17537 -0.009519 0.004754 0.005805
11.51117 3.42091 9.38330 0.013090 0.007678 -0.006849
1.17330 5.00941 6.87869 0.006620 0.004477 -0.021952
2.91138 4.40042 8.52988 0.017024 0.002265 -0.007191
11.82293 7.29640 3.68514 0.002600 -0.001868 -0.004184
9.73806 8.41833 8.18951 -0.001436 -0.001552 0.005232
7.79396 10.64864 2.43022 -0.002085 -0.013974 -0.003362
6.36587 12.54503 1.72035 -0.010134 0.002294 -0.011778
7.86537 1.43494 4.99088 0.000520 -0.008071 -0.009381
9.30491 12.99864 5.70923 -0.005888 0.002539 -0.002534
4.00678 2.70775 3.03287 0.004825 0.001113 -0.017863
2.83146 3.45660 0.95569 0.020865 -0.013333 -0.004194
5.87446 1.54055 11.97620 0.005293 -0.009354 -0.009277
7.07118 0.86602 0.61459 -0.012525 0.003276 -0.000529
11.26399 6.63095 10.28956 0.002860 -0.006124 0.006360
3.75378 2.87348 12.12685 0.004498 -0.002320 -0.004265
-----------------------------------------------------------------------------------
total drift: -0.007902 -0.049505 0.021293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4316728280 eV
energy without entropy= -1428.4784959354 energy(sigma->0) = -1428.44728053
d Force = 0.1516517E-03[ 0.125E-03, 0.178E-03] d Energy = 0.1598882E-03-0.824E-05
d Force = 0.1121972E+01[ 0.112E+01, 0.112E+01] d Ewald = 0.1121972E+01 0.361E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.9615099E-04 (-0.1205021E-01)
number of electron 692.0000050 magnetization
augmentation part 29.5188117 magnetization
free energy = -0.142843158062E+04 energy without entropy= -0.142847834723E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1837207E-03 (-0.2470854E-03)
number of electron 692.0000050 magnetization
augmentation part 29.5187264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
0.9932
free energy = -0.142843176434E+04 energy without entropy= -0.142847856469E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1440835E-04 (-0.7016423E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5187982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
0.9725 2.0181
free energy = -0.142843174993E+04 energy without entropy= -0.142847859424E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.8691277E-06 (-0.3827670E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5187982 magnetization
free energy = -0.142843174907E+04 energy without entropy= -0.142847855404E+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 -57.1053 2 -55.1924 3 -55.2108 4 -57.1271 5 -55.0499
6 -55.2583 7 -55.2744 8 -55.1580 9 -57.1974 10 -57.2194
11 -55.3140 12 -54.3948 13 -54.2765 14 -55.8275 15 -54.3322
16 -54.4505 17 -55.6378 18 -54.2204 19 -54.3164 20 -55.3626
21 -54.3729 22 -54.2107 23 -57.3820 24 -55.4910 25 -55.4863
26 -57.4249 27 -55.3893 28 -55.4964 29 -55.4612 30 -55.3104
31 -57.3566 32 -57.4068 33 -55.2711 34 -54.0751 35 -54.0286
36 -55.3820 37 -53.8313 38 -54.0965 39 -55.5277 40 -54.0958
41 -54.2633 42 -55.2070 43 -54.2281 44 -54.0844 45 -57.2649
46 -55.2928 47 -55.3720 48 -57.2572 49 -55.2405 50 -55.4424
51 -55.2125 52 -55.1606 53 -56.9026 54 -57.4539 55 -55.3307
56 -54.1633 57 -54.2515 58 -55.6562 59 -54.1357 60 -54.2338
61 -55.9374 62 -54.3460 63 -54.5223 64 -55.3620 65 -54.6309
66 -54.4736 67 -57.1739 68 -55.3516 69 -55.3556 70 -57.2435
71 -55.1969 72 -55.2993 73 -55.3443 74 -55.2748 75 -57.2879
76 -57.1379 77 -55.2761 78 -54.1384 79 -54.1898 80 -55.7150
81 -54.0986 82 -54.1520 83 -56.4136 84 -54.9863 85 -54.9841
86 -56.0009 87 -55.1447 88 -54.5815 89 -57.8283 90 -55.5590
91 -55.5640 92 -57.6783 93 -55.3700 94 -55.3971 95 -55.3805
96 -55.3622 97 -57.3080 98 -57.2450 99 -55.3980 100 -54.4993
101 -54.3820 102 -55.8109 103 -54.2675 104 -54.4753 105 -55.4064
106 -53.7344 107 -53.7996 108 -53.5941 109 -53.9283 110 -53.9963
111 -70.2304 112 -70.5720 113 -70.8694 114 -70.8254 115 -70.6482
116 -70.5340 117 -70.5545 118 -70.6606 119 -71.1404 120 -70.7564
121 -77.2302 122 -75.7996 123 -75.7729 124 -75.9003 125 -75.9578
126 -76.8102 127 -76.0544 128 -76.1504 129 -76.1034 130 -76.1141
131 -77.2730 132 -76.0449 133 -75.8947 134 -75.4878 135 -75.7187
136 -77.1587 137 -75.8053 138 -75.9825 139 -75.9761 140 -75.8460
141 -77.0707 142 -76.6529 143 -76.4068 144 -76.0223 145 -75.9347
146 -37.9165 147 -38.0636 148 -37.5848 149 -37.5988 150 -37.7198
151 -37.7269 152 -37.4440 153 -37.4697 154 -37.7132 155 -37.6122
156 -38.3663 157 -38.1734 158 -37.2410 159 -37.3707 160 -36.9104
161 -37.2355 162 -37.2930 163 -37.3742 164 -37.5385 165 -37.4002
166 -38.2451 167 -38.0799 168 -37.2033 169 -37.6852 170 -37.3723
171 -37.3962 172 -37.5852 173 -37.6901 174 -37.9938 175 -37.8285
176 -38.1358 177 -38.2245 178 -37.2386 179 -37.6422 180 -37.3279
181 -37.1613 182 -37.8266 183 -38.0645 184 -38.1600 185 -37.7053
186 -38.2902 187 -38.3251 188 -37.6671 189 -37.6961 190 -37.5516
191 -37.7723 192 -36.8231 193 -36.9862 194 -37.2939 195 -37.5280
196 -39.8186 197 -36.7620
E-fermi : -0.3349 XC(G=0): -7.3934 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9424 2.00000
2 -22.6454 2.00000
3 -22.6380 2.00000
4 -22.6164 2.00000
5 -22.5871 2.00000
6 -22.5364 2.00000
7 -22.5019 2.00000
8 -22.4893 2.00000
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10 -22.3995 2.00000
11 -22.3640 2.00000
12 -22.3527 2.00000
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98 -11.4044 2.00000
99 -11.2699 2.00000
100 -11.1728 2.00000
101 -11.1361 2.00000
102 -11.0258 2.00000
103 -10.9999 2.00000
104 -10.9570 2.00000
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107 -10.7961 2.00000
108 -10.6455 2.00000
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111 -10.4998 2.00000
112 -10.4866 2.00000
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114 -10.3312 2.00000
115 -10.2921 2.00000
116 -10.2291 2.00000
117 -10.2181 2.00000
118 -10.1565 2.00000
119 -10.1367 2.00000
120 -10.0573 2.00000
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122 -9.9591 2.00000
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124 -9.7508 2.00000
125 -9.6651 2.00000
126 -9.5264 2.00000
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128 -9.3743 2.00000
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130 -9.1696 2.00000
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132 -9.0712 2.00000
133 -9.0551 2.00000
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148 -8.0375 2.00000
149 -7.9696 2.00000
150 -7.8642 2.00000
151 -7.8200 2.00000
152 -7.8031 2.00000
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155 -7.6736 2.00000
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160 -7.3823 2.00000
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162 -7.3004 2.00000
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203 -6.1476 2.00000
204 -6.1332 2.00000
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207 -6.0655 2.00000
208 -6.0525 2.00000
209 -6.0078 2.00000
210 -5.9885 2.00000
211 -5.9605 2.00000
212 -5.9502 2.00000
213 -5.9044 2.00000
214 -5.8973 2.00000
215 -5.8724 2.00000
216 -5.8627 2.00000
217 -5.8450 2.00000
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219 -5.8098 2.00000
220 -5.7784 2.00000
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223 -5.7090 2.00000
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226 -5.6367 2.00000
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231 -5.4880 2.00000
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249 -5.0456 2.00000
250 -5.0311 2.00000
251 -5.0080 2.00000
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253 -4.9269 2.00000
254 -4.9176 2.00000
255 -4.8860 2.00000
256 -4.8664 2.00000
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258 -4.7875 2.00000
259 -4.7690 2.00000
260 -4.7373 2.00000
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263 -4.6453 2.00000
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278 -3.8225 2.00000
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282 -3.5232 2.00000
283 -3.4103 2.00000
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342 -0.8536 2.00151
343 -0.6785 2.03556
344 -0.5988 2.06849
345 -0.4960 1.98272
346 -0.4727 1.91172
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348 0.6319 -0.00000
349 0.8296 -0.00000
350 0.8898 -0.00000
351 1.0673 -0.00000
352 1.1977 -0.00000
353 1.6501 -0.00000
354 1.6720 -0.00000
355 1.8221 -0.00000
356 1.8454 -0.00000
357 1.8958 -0.00000
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397 5.0153 0.00000
398 5.0368 0.00000
399 5.0600 0.00000
400 5.0867 0.00000
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402 5.1521 0.00000
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406 5.3079 0.00000
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424 6.4289 0.00000
425 6.4409 0.00000
426 6.4992 0.00000
427 6.5839 0.00000
428 6.6337 0.00000
429 6.6598 0.00000
430 6.7400 0.00000
431 6.7710 0.00000
432 6.7878 0.00000
433 6.8018 0.00000
434 6.8534 0.00000
435 6.8654 0.00000
436 6.9194 0.00000
437 6.9509 0.00000
438 6.9855 0.00000
439 7.0042 0.00000
440 7.0558 0.00000
441 7.0743 0.00000
442 7.0997 0.00000
443 7.1489 0.00000
444 7.2030 0.00000
445 7.2111 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.451 -0.030 -0.315 -0.105 -0.003 -0.070
-4.358 2.233 0.285 0.051 0.241 0.067 0.003 0.046
-0.451 0.285 1.885 -0.200 0.247 0.204 -0.039 0.035
-0.030 0.051 -0.200 1.395 0.207 -0.039 0.118 0.027
-0.315 0.241 0.247 0.207 1.531 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 0.046 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 904.81754 904.81754 904.81754
Ewald -3821.60803 34.29099 -3057.43551 -202.40878 2239.56891 1091.04029
Hartree 5977.12461 9609.71797 6469.45514 -324.48445 1139.19175 191.81246
E(xc) -2772.92074 -2774.86841 -2772.78177 0.99244 5.76516 4.83762
Local -10792.91927-18375.03508-12110.58989 553.96411 -3307.76475 -1204.09128
n-local -1260.42998 -1259.22039 -1258.34350 -8.12180 -0.16997 -5.04173
augment 137.00404 139.32241 140.75386 -0.38283 2.29561 0.24499
Kinetic 11610.54007 11707.33946 11668.67643 -18.10471 -79.34985 -75.00060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3917674 -13.6355069 -15.4476974 1.4539796 -0.4631368 3.8017435
in kB -12.1153700 -8.9822369 -10.1759970 0.9577927 -0.3050862 2.5043558
external PRESSURE = -10.4245346 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.817E+01 0.497E+01 0.598E+02 0.232E-11 0.195E-12 0.288E-12 -.818E+01 -.498E+01 -.598E+02 -.492E-02 -.208E-01 -.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59250 5.98862 11.81040 -0.004919 -0.003084 -0.003366
0.29163 6.68501 12.40326 0.004805 -0.001806 0.002051
0.37763 7.95971 11.82490 0.000306 -0.022825 0.004718
12.76549 8.07595 10.79720 0.000654 -0.011745 0.007863
1.30482 8.90025 12.25688 0.011726 0.008594 0.010149
2.12603 8.48169 13.29717 -0.001796 0.001740 0.010841
2.05398 7.19776 0.45343 -0.003439 0.004777 0.005644
1.13891 6.24888 0.01301 0.011607 -0.000563 0.016785
2.90864 7.16644 1.66841 -0.021541 -0.005290 -0.005614
3.02394 9.31113 0.73250 -0.001629 0.018400 -0.010239
3.66755 9.06187 3.09644 -0.002905 -0.001152 0.007751
4.59990 10.08792 3.23760 -0.017316 -0.019734 -0.015860
4.67961 10.80400 4.43209 -0.017795 -0.014853 0.011909
3.82219 10.46940 5.47796 -0.012877 -0.000445 0.000485
2.89128 9.43144 5.34411 0.020039 0.012775 -0.010478
2.81385 8.72668 4.15706 0.000870 0.013969 0.011364
4.46444 12.27191 6.98966 -0.006384 -0.002813 -0.009691
5.85241 12.37216 7.01658 0.019460 -0.018137 -0.000271
6.43653 0.03215 7.58350 -0.005615 -0.002727 0.005563
5.62688 1.04138 8.10524 -0.005648 0.017790 0.008007
4.23388 0.94975 8.03226 -0.003253 -0.005484 -0.001329
3.65758 13.29668 7.46944 -0.011467 -0.000526 0.008296
7.18381 2.06573 9.79619 0.011483 -0.022525 0.006276
7.30192 3.43510 10.36564 -0.003041 0.007387 0.003122
6.34122 4.24783 9.75561 0.006183 0.005111 0.007899
5.65484 3.45069 8.71840 0.003685 0.003951 0.007020
6.13355 5.57740 10.10817 0.000357 0.007288 -0.000104
7.00623 6.06058 11.07438 0.002861 0.003404 0.001261
7.98747 5.25582 11.65933 -0.013485 0.004090 -0.003315
8.16029 3.91210 11.34941 0.006353 -0.000004 0.009044
8.84185 6.11102 12.50869 -0.005808 0.008067 -0.008495
7.19859 7.45427 11.55570 0.008645 -0.013519 0.005183
9.26291 8.56653 12.49076 -0.022881 -0.007905 -0.005578
10.27134 8.50767 0.05481 -0.003787 0.004277 -0.007888
11.26461 9.47685 0.07384 0.013627 0.004958 0.001969
11.23093 10.52695 12.56398 -0.005304 0.011833 -0.005618
10.18891 10.63208 11.64392 0.014808 0.009088 -0.011254
9.20625 9.64965 11.59927 -0.005945 -0.004432 -0.004592
12.58709 11.97376 0.39693 -0.003195 -0.013562 -0.002022
0.45636 12.10235 0.76987 0.004347 0.000192 -0.007061
0.77664 12.50036 2.07311 0.027128 -0.005291 -0.013131
13.21681 12.80099 2.96347 0.001811 -0.008115 -0.027435
11.88172 12.77869 2.53713 0.006997 -0.004285 -0.011539
11.56086 12.35027 1.26585 0.031936 0.003297 0.003118
12.56841 12.31205 5.25305 -0.022496 -0.006621 0.018485
12.61819 13.02825 6.53172 0.013789 0.013571 -0.001482
0.20068 0.47914 6.46693 -0.011403 -0.007276 0.012926
0.68431 0.53131 5.04422 0.004711 0.010506 0.007286
0.61740 1.17176 7.60011 0.020906 0.012494 -0.007527
13.31725 0.96754 8.74700 -0.014830 -0.008800 -0.016844
12.15274 0.20451 8.72044 0.018351 0.005034 -0.007703
11.79064 12.88972 7.63359 -0.012611 -0.008385 -0.003415
11.45600 0.31095 10.01260 -0.018604 -0.015985 -0.017028
0.04611 1.49359 10.15949 0.008626 -0.007408 -0.003775
11.92356 1.47264 12.16837 0.009557 0.015623 0.019920
10.57360 1.48645 12.56433 -0.004452 -0.005241 -0.016062
10.20948 1.93255 0.42904 0.023863 -0.008662 -0.011420
11.18481 2.39735 1.31226 -0.007810 0.000735 -0.003993
12.52946 2.36551 0.93982 0.002727 -0.013803 -0.016801
12.90190 1.89228 13.08903 -0.002089 0.007217 0.016557
9.78829 3.38835 3.06019 0.005443 -0.006510 0.004994
8.84405 4.02685 2.25001 -0.012779 0.013023 -0.027998
7.77191 4.70636 2.83272 0.013740 -0.005708 0.002645
7.63780 4.74961 4.21755 -0.024135 0.016930 0.027552
8.57747 4.09406 5.02550 -0.004399 0.003562 0.026575
9.64282 3.41130 4.45432 0.017802 -0.008955 0.021542
5.40354 5.37771 5.37263 0.002949 0.021157 0.009005
5.12905 6.51944 6.31836 -0.003162 0.010700 0.005947
6.23919 7.37330 6.30886 -0.001530 -0.000185 0.003361
7.18300 6.88333 5.28164 -0.040086 -0.001889 0.021566
6.38732 8.45170 7.17748 0.003127 0.006460 -0.001744
5.31837 8.65814 8.03742 -0.010855 -0.007792 -0.001286
4.16361 7.87403 7.99707 0.009137 -0.000959 -0.009841
4.03693 6.77200 7.14835 -0.018944 -0.004774 0.001150
3.16145 8.49880 8.90579 0.006899 -0.011077 -0.011690
5.11968 9.75806 9.01041 0.018875 0.008953 -0.003309
3.05772 10.79002 9.97362 0.012722 0.009036 0.007576
1.69539 10.94583 9.69753 -0.011911 -0.006284 -0.006891
1.02634 12.11496 10.04783 -0.003625 0.003279 0.002838
1.73025 13.19335 10.59068 0.004175 0.010767 0.000298
3.06066 12.99830 10.97592 -0.000225 0.007288 0.008164
3.71713 11.80038 10.69500 0.011521 0.010057 0.011289
1.49416 3.64501 10.00953 0.009142 -0.016479 0.004428
0.09476 3.06650 10.16424 -0.005976 0.023889 0.030662
12.56729 3.59155 9.17863 0.014050 0.002570 -0.014813
12.96486 4.30305 8.09783 -0.008870 -0.009368 -0.001771
0.90253 4.53017 7.81884 -0.028391 -0.037438 0.032634
1.85936 4.18461 8.70987 0.016822 0.017385 -0.017670
11.07284 5.85938 7.88677 0.002497 0.008900 0.013014
10.87137 6.99332 6.98064 -0.000189 0.001887 -0.015728
11.51668 6.71322 5.76697 -0.003979 0.002002 -0.009277
12.30279 5.46653 5.94642 -0.040259 0.028737 0.034694
11.39150 7.54311 4.65544 -0.001194 -0.007225 0.016313
10.63396 8.68858 4.87626 0.011689 -0.022983 -0.001874
10.11247 9.01676 6.12930 0.006693 -0.016064 0.028086
10.18960 8.17612 7.22739 0.000710 -0.013517 -0.011337
9.33538 10.26454 6.00972 -0.018755 0.007059 0.010020
10.10048 9.67420 3.90218 0.001512 0.001926 -0.059613
8.61526 11.69805 4.12769 0.027393 -0.014183 0.020425
7.81805 11.58578 2.98503 -0.002378 0.023840 0.023691
7.02420 12.65878 2.58026 -0.016524 -0.017870 -0.023554
7.03106 0.37370 3.32844 -0.001280 0.018489 0.006474
7.87586 0.49891 4.43628 -0.002393 0.024890 0.018356
8.66908 12.90749 4.83093 0.002440 0.020627 0.018084
5.58153 1.73177 1.93681 -0.009570 0.003419 -0.021392
4.39249 2.46002 2.04247 0.022319 -0.004126 0.005676
3.75004 2.87197 0.87723 -0.003787 0.001954 0.046217
4.27441 2.54980 13.02567 -0.014695 0.002049 -0.006180
5.45847 1.81765 12.94448 0.004786 -0.003993 0.001600
6.13354 1.41490 0.69269 -0.032417 0.027605 0.023686
12.04959 6.88274 10.89761 -0.003537 -0.002668 -0.001602
3.41199 8.48390 1.82266 -0.004411 -0.011080 -0.009566
6.19052 2.15232 8.78635 -0.010924 0.007922 -0.005290
8.40064 7.44696 12.30763 0.003820 0.014822 -0.000031
13.39983 13.01034 4.35960 0.009097 0.006496 0.018220
12.28061 1.05377 10.85575 0.010574 0.006631 -0.002065
6.71268 5.63163 4.86552 0.020613 -0.020600 -0.020247
3.76247 9.66469 9.44513 -0.004060 0.004318 0.000436
12.04440 5.02801 7.29078 -0.021089 0.011072 -0.001976
9.31041 10.58110 4.64794 -0.004608 0.003567 -0.004490
3.78264 11.09678 6.69754 -0.003078 0.010431 0.003950
12.16744 4.86654 12.05445 0.007802 0.000223 0.012138
12.52339 8.97849 10.00838 0.004353 0.012752 -0.005528
3.10473 6.23852 2.43828 0.004453 0.003892 -0.006124
3.32676 10.48621 0.59569 -0.005254 -0.029472 -0.004015
12.26090 11.47060 12.54780 0.000345 -0.001901 0.002230
7.76347 1.04978 10.13993 -0.009756 0.020397 -0.001244
4.79474 3.82513 7.93277 0.005444 -0.002401 -0.005392
9.76671 5.75249 13.21957 0.004709 -0.005313 0.020338
6.48695 8.42418 11.34115 -0.004163 0.000565 0.001429
10.93968 2.77667 2.62190 -0.008658 0.003916 0.011562
11.95980 11.27782 5.01214 0.009402 0.007884 -0.005284
1.51159 1.26953 4.54139 0.007415 0.000264 -0.003489
10.34545 13.31938 10.26075 0.003955 0.006841 -0.001320
2.25872 3.72180 10.97823 -0.024927 -0.000570 -0.019300
1.23034 1.01090 10.79860 0.007151 -0.008072 -0.008054
4.70636 4.42748 5.08468 -0.024082 -0.012237 -0.000217
8.18027 7.43779 4.84156 0.021413 0.020187 -0.006353
2.02171 8.09940 9.11424 -0.013444 -0.002227 0.006554
5.93083 10.60094 9.34701 -0.012011 -0.012407 -0.002825
6.20136 1.44488 3.14012 0.008226 0.000280 -0.004059
10.51444 5.64516 8.96185 0.013418 -0.001062 -0.018002
13.05209 4.90888 5.16484 0.024987 -0.024298 -0.007699
8.77843 10.87893 6.91672 0.008768 -0.004860 -0.011571
10.24109 9.69733 2.69383 -0.002475 -0.000357 0.036961
1.34226 9.90925 11.85332 0.005557 0.003505 -0.006499
1.04356 5.26363 0.46966 -0.001489 -0.007616 0.000654
5.23671 10.35581 2.39789 0.011418 0.003422 -0.009674
5.38431 11.62711 4.52828 0.017502 0.005521 -0.002514
2.21036 9.22060 6.16854 -0.014372 -0.010396 0.008304
2.07184 7.93656 4.04135 0.009816 0.011474 -0.008271
6.49350 11.56318 6.67355 -0.000206 0.003979 0.003640
7.51995 0.08943 7.67172 0.004048 -0.004941 -0.000479
3.61150 1.73459 8.45555 0.006623 0.000347 0.001311
2.57986 13.15284 7.46420 0.014747 0.006558 0.002621
5.37157 6.19561 9.63608 0.005006 -0.002783 -0.000247
8.94005 3.30539 11.81011 -0.004382 0.000475 0.001791
10.29341 7.70125 0.77938 0.003110 0.003868 0.003152
12.04289 9.43334 0.83405 0.006731 0.007716 -0.002870
10.14286 11.48135 10.96522 0.003447 -0.006767 -0.010489
8.39899 9.73802 10.87309 0.005363 -0.003048 -0.000943
1.25007 11.83737 0.07163 0.010634 0.008173 0.009534
1.81906 12.53177 2.39380 -0.019622 -0.004669 -0.009365
11.08647 13.07127 3.22233 0.000499 -0.001284 -0.003452
10.52157 12.27686 0.95042 -0.007641 0.007378 -0.006493
1.48118 1.83486 7.57097 -0.008918 -0.012380 -0.005383
10.92760 12.22223 7.66586 0.003266 -0.000459 -0.005740
9.80838 1.11410 11.88521 0.002423 0.002664 0.013249
9.16252 1.89480 0.72663 -0.008419 -0.005596 0.003142
13.28389 2.68780 1.65889 0.019740 -0.006086 -0.004572
0.48925 1.85193 12.83358 -0.015299 -0.002230 -0.002362
8.98090 4.06275 1.17284 0.007372 -0.001266 0.000921
7.05623 5.23996 2.20537 0.004707 -0.006629 -0.002941
8.48169 4.14575 6.11290 -0.009246 0.003681 -0.014572
10.39343 2.90956 5.06832 -0.026305 0.016192 -0.002853
7.26145 9.10292 7.18630 -0.009625 -0.006446 0.000706
3.14116 6.15484 7.12932 0.003681 0.005718 0.001892
1.12108 10.14543 9.23860 -0.005548 -0.006302 -0.001570
13.42815 12.13911 9.88567 -0.001212 -0.003049 -0.000170
3.58967 0.33282 11.48727 -0.004809 -0.016939 -0.000884
4.75752 11.68254 10.98631 -0.013829 -0.007234 -0.000730
13.23748 3.36547 11.17571 -0.003722 -0.001109 -0.013383
11.51103 3.42077 9.38366 0.013416 0.007452 -0.006572
1.17310 5.00888 6.87867 0.011295 0.011260 -0.035250
2.91151 4.40028 8.52952 0.005310 -0.001175 -0.003283
11.82281 7.29648 3.68491 0.002153 -0.000526 -0.004524
9.73820 8.41811 8.18966 -0.002305 -0.001779 0.008206
7.79382 10.64861 2.43029 -0.002400 -0.010705 -0.001778
6.36570 12.54538 1.72064 -0.004711 0.004677 -0.004374
7.86575 1.43536 4.99136 -0.000151 -0.016016 -0.015535
9.30526 12.99880 5.70948 -0.009869 0.001314 -0.007614
4.00679 2.70812 3.03280 0.003510 0.001857 -0.014250
2.83136 3.45700 0.95581 0.024104 -0.016170 -0.005738
5.87414 1.54040 11.97612 0.005703 -0.009939 -0.010433
7.07119 0.86605 0.61424 -0.009105 0.000947 -0.000160
11.26369 6.63066 10.28992 0.000391 -0.006489 0.003331
3.75322 2.87346 12.12683 0.010123 -0.005315 0.002283
-----------------------------------------------------------------------------------
total drift: -0.018454 -0.035178 0.022615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4317490657 eV
energy without entropy= -1428.4785540414 energy(sigma->0) = -1428.44735072
d Force = 0.6074993E-04[-0.129E-03, 0.251E-03] d Energy = 0.7623776E-04-0.155E-04
d Force = 0.2243252E+01[ 0.224E+01, 0.224E+01] d Ewald = 0.2243252E+01 0.267E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3002479E-03 (-0.1505860E-01)
number of electron 692.0000050 magnetization
augmentation part 29.5181338 magnetization
free energy = -0.142843205018E+04 energy without entropy= -0.142847887436E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2402533E-03 (-0.3129255E-03)
number of electron 692.0000050 magnetization
augmentation part 29.5180474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9608
0.9608
free energy = -0.142843229044E+04 energy without entropy= -0.142847909831E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1843314E-04 (-0.8029071E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5181010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
0.9673 1.9688
free energy = -0.142843227200E+04 energy without entropy= -0.142847915218E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.5116526E-06 (-0.4919966E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5181010 magnetization
free energy = -0.142843227149E+04 energy without entropy= -0.142847910198E+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 -57.1061 2 -55.1924 3 -55.2109 4 -57.1279 5 -55.0502
6 -55.2580 7 -55.2740 8 -55.1581 9 -57.1962 10 -57.2185
11 -55.3141 12 -54.3953 13 -54.2768 14 -55.8275 15 -54.3322
16 -54.4503 17 -55.6377 18 -54.2201 19 -54.3163 20 -55.3623
21 -54.3724 22 -54.2101 23 -57.3823 24 -55.4910 25 -55.4862
26 -57.4244 27 -55.3890 28 -55.4965 29 -55.4612 30 -55.3105
31 -57.3569 32 -57.4066 33 -55.2720 34 -54.0765 35 -54.0299
36 -55.3830 37 -53.8326 38 -54.0974 39 -55.5280 40 -54.0958
41 -54.2639 42 -55.2082 43 -54.2286 44 -54.0847 45 -57.2652
46 -55.2930 47 -55.3721 48 -57.2567 49 -55.2406 50 -55.4426
51 -55.2130 52 -55.1610 53 -56.9033 54 -57.4540 55 -55.3321
56 -54.1642 57 -54.2522 58 -55.6562 59 -54.1360 60 -54.2344
61 -55.9378 62 -54.3465 63 -54.5230 64 -55.3628 65 -54.6313
66 -54.4745 67 -57.1740 68 -55.3516 69 -55.3557 70 -57.2434
71 -55.1970 72 -55.2992 73 -55.3443 74 -55.2747 75 -57.2879
76 -57.1375 77 -55.2762 78 -54.1385 79 -54.1899 80 -55.7149
81 -54.0984 82 -54.1521 83 -56.4128 84 -54.9867 85 -54.9838
86 -56.0008 87 -55.1441 88 -54.5810 89 -57.8274 90 -55.5587
91 -55.5640 92 -57.6778 93 -55.3698 94 -55.3966 95 -55.3803
96 -55.3621 97 -57.3077 98 -57.2446 99 -55.3983 100 -54.5003
101 -54.3823 102 -55.8114 103 -54.2678 104 -54.4757 105 -55.4067
106 -53.7343 107 -53.7995 108 -53.5946 109 -53.9289 110 -53.9969
111 -70.2326 112 -70.5709 113 -70.8690 114 -70.8255 115 -70.6484
116 -70.5336 117 -70.5549 118 -70.6605 119 -71.1398 120 -70.7553
121 -77.2298 122 -75.7997 123 -75.7730 124 -75.8995 125 -75.9577
126 -76.8100 127 -76.0555 128 -76.1501 129 -76.1030 130 -76.1133
131 -77.2712 132 -76.0454 133 -75.8940 134 -75.4889 135 -75.7178
136 -77.1583 137 -75.8042 138 -75.9808 139 -75.9758 140 -75.8463
141 -77.0705 142 -76.6527 143 -76.4035 144 -76.0227 145 -75.9367
146 -37.9165 147 -38.0627 148 -37.5843 149 -37.5980 150 -37.7191
151 -37.7268 152 -37.4439 153 -37.4687 154 -37.7122 155 -37.6122
156 -38.3673 157 -38.1750 158 -37.2405 159 -37.3702 160 -36.9106
161 -37.2366 162 -37.2951 163 -37.3756 164 -37.5371 165 -37.3992
166 -38.2459 167 -38.0820 168 -37.2052 169 -37.6847 170 -37.3724
171 -37.3971 172 -37.5849 173 -37.6894 174 -37.9953 175 -37.8291
176 -38.1368 177 -38.2256 178 -37.2388 179 -37.6416 180 -37.3286
181 -37.1621 182 -37.8238 183 -38.0645 184 -38.1567 185 -37.7029
186 -38.2888 187 -38.3246 188 -37.6641 189 -37.6957 190 -37.5532
191 -37.7736 192 -36.8247 193 -36.9878 194 -37.2939 195 -37.5267
196 -39.8216 197 -36.7609
E-fermi : -0.3350 XC(G=0): -7.3935 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9423 2.00000
2 -22.6451 2.00000
3 -22.6376 2.00000
4 -22.6122 2.00000
5 -22.5871 2.00000
6 -22.5352 2.00000
7 -22.5017 2.00000
8 -22.4909 2.00000
9 -22.4201 2.00000
10 -22.4001 2.00000
11 -22.3618 2.00000
12 -22.3534 2.00000
13 -22.3146 2.00000
14 -22.2422 2.00000
15 -22.1832 2.00000
16 -22.0596 2.00000
17 -22.0443 2.00000
18 -21.9309 2.00000
19 -21.8822 2.00000
20 -21.8483 2.00000
21 -21.8429 2.00000
22 -21.8159 2.00000
23 -21.7587 2.00000
24 -21.6975 2.00000
25 -21.4502 2.00000
26 -20.2311 2.00000
27 -19.9167 2.00000
28 -19.8480 2.00000
29 -19.8361 2.00000
30 -19.7452 2.00000
31 -19.7083 2.00000
32 -19.6879 2.00000
33 -19.6653 2.00000
34 -19.6210 2.00000
35 -19.3422 2.00000
36 -18.1197 2.00000
37 -18.0627 2.00000
38 -17.9372 2.00000
39 -17.8957 2.00000
40 -17.7058 2.00000
41 -17.2412 2.00000
42 -17.0965 2.00000
43 -17.0773 2.00000
44 -16.9325 2.00000
45 -16.8604 2.00000
46 -16.8058 2.00000
47 -16.7273 2.00000
48 -16.6493 2.00000
49 -16.5496 2.00000
50 -16.3441 2.00000
51 -15.9775 2.00000
52 -15.9122 2.00000
53 -15.8205 2.00000
54 -15.7118 2.00000
55 -15.5780 2.00000
56 -15.3250 2.00000
57 -15.2299 2.00000
58 -15.2133 2.00000
59 -15.0324 2.00000
60 -14.9631 2.00000
61 -14.9470 2.00000
62 -14.7386 2.00000
63 -14.7043 2.00000
64 -14.6798 2.00000
65 -14.3819 2.00000
66 -14.2918 2.00000
67 -14.2576 2.00000
68 -14.1859 2.00000
69 -14.1531 2.00000
70 -14.1313 2.00000
71 -14.0445 2.00000
72 -13.9944 2.00000
73 -13.9459 2.00000
74 -13.9308 2.00000
75 -13.8811 2.00000
76 -13.8230 2.00000
77 -13.6638 2.00000
78 -13.5868 2.00000
79 -13.4429 2.00000
80 -13.3320 2.00000
81 -12.9981 2.00000
82 -12.8748 2.00000
83 -12.8405 2.00000
84 -12.7486 2.00000
85 -12.6163 2.00000
86 -12.5250 2.00000
87 -12.5129 2.00000
88 -12.4565 2.00000
89 -12.4023 2.00000
90 -12.2416 2.00000
91 -12.1292 2.00000
92 -11.9605 2.00000
93 -11.9301 2.00000
94 -11.7000 2.00000
95 -11.6717 2.00000
96 -11.5759 2.00000
97 -11.4170 2.00000
98 -11.4041 2.00000
99 -11.2693 2.00000
100 -11.1723 2.00000
101 -11.1353 2.00000
102 -11.0255 2.00000
103 -10.9995 2.00000
104 -10.9564 2.00000
105 -10.9347 2.00000
106 -10.8587 2.00000
107 -10.7956 2.00000
108 -10.6448 2.00000
109 -10.6082 2.00000
110 -10.5229 2.00000
111 -10.4996 2.00000
112 -10.4862 2.00000
113 -10.3744 2.00000
114 -10.3317 2.00000
115 -10.2921 2.00000
116 -10.2288 2.00000
117 -10.2178 2.00000
118 -10.1563 2.00000
119 -10.1363 2.00000
120 -10.0574 2.00000
121 -10.0042 2.00000
122 -9.9591 2.00000
123 -9.8710 2.00000
124 -9.7508 2.00000
125 -9.6652 2.00000
126 -9.5263 2.00000
127 -9.4224 2.00000
128 -9.3741 2.00000
129 -9.2774 2.00000
130 -9.1695 2.00000
131 -9.1331 2.00000
132 -9.0710 2.00000
133 -9.0548 2.00000
134 -8.9975 2.00000
135 -8.9054 2.00000
136 -8.8123 2.00000
137 -8.7741 2.00000
138 -8.7536 2.00000
139 -8.7355 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 904.81754 904.81754 904.81754
Ewald -3821.86340 33.46918 -3058.68634 -202.63019 2238.13641 1091.73202
Hartree 5976.76799 9609.00369 6468.33415 -324.94589 1138.42075 192.44104
E(xc) -2772.89273 -2774.84259 -2772.75501 0.99389 5.76275 4.83731
Local -10792.29883-18373.51917-12108.27731 554.70914 -3305.65110 -1205.39928
n-local -1260.38088 -1259.17564 -1258.30182 -8.12441 -0.15975 -5.03504
augment 137.00549 139.32556 140.75885 -0.38433 2.29762 0.24362
Kinetic 11610.30068 11707.18517 11668.54067 -18.16233 -79.33684 -75.01746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5441242 -13.7362556 -15.5692533 1.4558798 -0.5301604 3.8022039
in kB -12.2157334 -9.0486039 -10.2560706 0.9590445 -0.3492372 2.5046590
external PRESSURE = -10.5068026 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.709E+02 -.857E+01 -.317E+02 0.767E+02 0.832E+01 0.303E+02 -.576E+01 0.250E+00 0.133E+01 0.879E-03 0.190E-03 0.137E-03
0.111E+02 -.698E+01 0.421E+02 -.103E+02 0.728E+01 -.480E+02 -.796E+00 -.295E+00 0.588E+01 -.883E-03 -.175E-03 -.413E-03
0.482E+02 -.336E+02 0.471E+02 -.520E+02 0.365E+02 -.504E+02 0.383E+01 -.282E+01 0.333E+01 -.731E-03 -.482E-03 -.102E-03
-.141E+01 0.143E+02 -.592E+02 0.905E+00 -.140E+02 0.649E+02 0.498E+00 -.251E+00 -.568E+01 0.634E-04 -.542E-03 -.996E-04
-.370E+02 0.290E+02 -.384E+02 0.410E+02 -.316E+02 0.416E+02 -.398E+01 0.265E+01 -.319E+01 -.186E-03 -.289E-03 -.104E-03
-.403E+02 -.251E+02 -.939E+01 0.450E+02 0.287E+02 0.949E+01 -.473E+01 -.360E+01 -.965E-01 0.186E-03 0.359E-03 -.273E-03
0.555E+02 0.319E+02 0.183E+02 -.604E+02 -.352E+02 -.184E+02 0.486E+01 0.338E+01 0.112E+00 0.411E-03 0.120E-03 -.219E-03
0.413E+02 0.310E+02 0.390E+02 -.446E+02 -.354E+02 -.415E+02 0.323E+01 0.444E+01 0.245E+01 0.274E-03 -.935E-04 -.200E-03
0.475E+02 0.296E+02 0.118E+02 -.534E+02 -.296E+02 -.127E+02 0.589E+01 0.291E-01 0.843E+00 0.157E-03 -.960E-04 -.275E-03
-.455E+02 -.330E+02 -.472E+02 0.483E+02 0.373E+02 0.499E+02 -.281E+01 -.428E+01 -.276E+01 0.270E-03 0.305E-03 0.481E-03
-.680E+02 -.713E+01 -.522E+02 0.738E+02 0.646E+01 0.537E+02 -.576E+01 0.659E+00 -.154E+01 0.267E-04 0.240E-03 0.270E-03
0.594E+01 -.260E+02 -.577E+02 -.762E+01 0.277E+02 0.629E+02 0.168E+01 -.165E+01 -.517E+01 0.359E-03 0.435E-03 0.259E-04
0.731E+02 0.118E+02 0.472E-01 -.788E+02 -.126E+02 0.108E+01 0.572E+01 0.822E+00 -.114E+01 -.444E-04 0.579E-04 -.439E-03
-.337E+02 -.271E+02 0.652E+02 0.353E+02 0.296E+02 -.704E+02 -.152E+01 -.250E+01 0.516E+01 0.261E-03 -.199E-03 -.199E-03
-.411E+02 -.186E+02 0.141E+02 0.468E+02 0.197E+02 -.151E+02 -.576E+01 -.111E+01 0.993E+00 -.589E-04 -.177E-03 0.634E-06
-.406E+02 0.214E+02 0.632E+02 0.429E+02 -.227E+02 -.684E+02 -.231E+01 0.134E+01 0.526E+01 -.121E-04 -.188E-03 0.196E-03
0.244E+02 -.177E+02 -.565E+02 -.268E+02 0.190E+02 0.617E+02 0.241E+01 -.137E+01 -.522E+01 -.232E-03 0.305E-03 -.242E-03
0.228E+02 0.495E+02 0.548E+02 -.229E+02 -.545E+02 -.578E+02 0.665E-01 0.503E+01 0.301E+01 -.481E-03 0.298E-03 0.471E-03
0.381E+02 0.214E+02 0.611E+02 -.417E+02 -.221E+02 -.657E+02 0.354E+01 0.621E+00 0.462E+01 -.285E-03 0.118E-02 0.555E-03
-.482E+00 -.458E+02 -.370E+02 0.397E+00 0.509E+02 0.400E+02 0.846E-01 -.506E+01 -.295E+01 -.932E-03 -.635E-03 -.119E-02
-.279E+02 -.336E+02 -.465E+02 0.313E+02 0.341E+02 0.512E+02 -.337E+01 -.477E+00 -.475E+01 -.703E-03 -.157E-03 -.298E-03
0.378E+02 -.157E+02 -.444E+02 -.399E+02 0.171E+02 0.497E+02 0.208E+01 -.136E+01 -.534E+01 0.137E-02 -.818E-03 -.731E-03
0.437E+02 -.294E+02 -.181E+02 -.485E+02 0.325E+02 0.185E+02 0.481E+01 -.310E+01 -.436E+00 0.869E-03 -.493E-03 -.270E-04
-.142E+02 0.260E+02 0.246E+02 0.164E+02 -.275E+02 -.297E+02 -.220E+01 0.151E+01 0.508E+01 -.229E-03 0.214E-03 0.630E-03
-.398E+02 0.358E+02 0.207E+02 0.448E+02 -.387E+02 -.212E+02 -.495E+01 0.291E+01 0.479E+00 -.112E-02 0.562E-03 0.120E-02
0.564E+02 0.243E+01 0.317E+02 -.620E+02 -.428E+01 -.360E+02 0.560E+01 0.184E+01 0.430E+01 0.407E-03 0.124E-03 0.471E-03
0.901E+01 -.179E+02 0.174E+02 -.119E+02 0.197E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 0.706E-03 -.396E-03 0.106E-02
-----------------------------------------------------------------------------------------------
0.825E+01 0.502E+01 0.598E+02 -.542E-12 0.206E-12 -.423E-12 -.826E+01 -.503E+01 -.598E+02 -.145E-01 -.287E-01 -.353E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59197 5.98832 11.81055 0.001219 -0.008773 0.005435
0.29144 6.68459 12.40339 0.007103 -0.001272 0.004010
0.37762 7.95924 11.82504 -0.000000 -0.018675 0.003461
12.76532 8.07538 10.79734 0.005667 -0.003063 0.006374
1.30502 8.89999 12.25679 0.005945 0.001774 0.008714
2.12624 8.48145 13.29705 -0.006783 0.000038 0.004758
2.05410 7.19749 0.45328 -0.006987 0.003780 0.003971
1.13899 6.24854 0.01316 0.004947 -0.002549 0.011502
2.90846 7.16630 1.66819 -0.017591 -0.003154 -0.004046
3.02404 9.31088 0.73226 0.000024 0.009838 -0.005366
3.66742 9.06188 3.09648 0.002056 0.000893 0.001952
4.60010 10.08789 3.23768 -0.020346 -0.022682 -0.014689
4.67977 10.80396 4.43229 -0.017555 -0.015329 0.007929
3.82212 10.46944 5.47800 -0.010961 0.002860 0.003201
2.89119 9.43151 5.34410 0.017590 0.015509 -0.002877
2.81377 8.72682 4.15719 0.001341 0.009913 0.003785
4.46430 12.27192 6.98988 0.000890 0.001105 -0.007839
5.85240 12.37211 7.01695 0.015977 -0.013797 0.000657
6.43665 0.03222 7.58375 -0.005487 -0.006518 0.005639
5.62702 1.04147 8.10555 -0.005192 0.017274 0.004192
4.23401 0.94994 8.03243 -0.003721 -0.004080 0.000713
3.65765 13.29683 7.46981 -0.010262 -0.001390 0.007072
7.18396 2.06583 9.79648 0.005504 -0.014968 0.002266
7.30212 3.43528 10.36592 0.000056 0.006609 0.004486
6.34165 4.24817 9.75584 0.000395 -0.001268 0.000048
5.65520 3.45089 8.71847 0.005012 0.007854 0.009830
6.13368 5.57770 10.10819 0.002965 0.006073 0.001563
7.00615 6.06081 11.07456 0.003542 0.003477 0.002096
7.98716 5.25592 11.65958 -0.006564 0.009721 0.002568
8.16037 3.91226 11.34986 -0.000525 -0.000358 0.003909
8.84150 6.11124 12.50897 0.001180 0.007472 -0.003438
7.19858 7.45444 11.55590 0.003480 -0.004965 0.003544
9.26301 8.56684 12.49061 -0.025176 -0.009386 -0.005107
10.27143 8.50803 0.05465 0.000685 0.004671 -0.005596
11.26492 9.47710 0.07317 0.013535 0.007224 0.002557
11.23115 10.52710 12.56299 -0.004195 0.009204 -0.004802
10.18911 10.63196 11.64279 0.014877 0.009288 -0.010043
9.20625 9.64962 11.59870 -0.001031 -0.004374 -0.002106
12.58757 11.97368 0.39590 0.002638 -0.013414 -0.006086
0.45691 12.10212 0.76874 -0.001962 0.002358 0.002433
0.77740 12.49994 2.07213 0.016006 -0.003986 -0.014401
13.21754 12.80075 2.96269 0.001661 -0.009839 -0.030841
11.88239 12.77848 2.53607 0.007557 0.000403 -0.002914
11.56153 12.35034 1.26480 0.022861 0.000765 -0.001955
12.56882 12.31192 5.25255 -0.019470 -0.000564 0.020839
12.61852 13.02819 6.53141 0.008833 0.009646 -0.003581
0.20094 0.47903 6.46656 -0.007897 -0.003172 0.018175
0.68462 0.53118 5.04378 0.005884 0.010666 0.008607
0.61780 1.17166 7.59992 0.010381 0.005858 -0.006989
13.31734 0.96743 8.74685 -0.007235 -0.004497 -0.018351
12.15289 0.20445 8.72014 0.013913 0.004897 -0.003786
11.79077 12.88956 7.63328 -0.003858 -0.002501 -0.005751
11.45592 0.31118 10.01234 -0.009975 -0.010980 -0.011834
0.04616 1.49364 10.15959 0.007116 -0.008564 -0.009577
11.92374 1.47287 12.16874 0.000845 0.011258 0.012972
10.57359 1.48649 12.56483 0.004042 -0.002471 -0.010070
10.20962 1.93241 0.42970 0.022243 -0.007350 -0.010249
11.18496 2.39728 1.31292 -0.008334 0.002330 0.000970
12.52960 2.36533 0.94030 -0.001238 -0.010929 -0.011175
12.90208 1.89224 13.08953 -0.002799 0.006239 0.015933
9.78824 3.38848 3.06104 0.007908 -0.007170 0.001370
8.84412 4.02688 2.25031 -0.006294 0.008002 -0.023759
7.77173 4.70628 2.83265 0.013233 -0.004605 -0.000146
7.63741 4.74966 4.21746 -0.021002 0.014983 0.029794
8.57688 4.09421 5.02602 -0.005496 0.005436 0.014873
9.64259 3.41152 4.45525 0.013112 -0.006784 0.019643
5.40306 5.37803 5.37250 -0.005865 0.007280 0.003970
5.12851 6.51969 6.31835 -0.003753 0.005723 0.002339
6.23871 7.37343 6.30885 -0.001288 -0.001600 0.001905
7.18231 6.88343 5.28158 -0.021401 0.004152 0.012664
6.38708 8.45171 7.17749 -0.003729 0.005642 0.002180
5.31807 8.65790 8.03754 -0.007430 -0.001417 0.000765
4.16331 7.87393 7.99714 0.006351 -0.000544 -0.007486
4.03638 6.77198 7.14836 -0.013298 -0.001607 0.000326
3.16120 8.49864 8.90598 0.004123 -0.009347 -0.009851
5.11941 9.75802 9.01065 0.015093 -0.000291 -0.008574
3.05756 10.79001 9.97397 0.009395 0.009181 0.006474
1.69521 10.94584 9.69764 -0.010770 -0.002553 -0.004707
1.02615 12.11502 10.04800 -0.002597 0.001790 0.001783
1.73016 13.19333 10.59095 0.002416 0.010497 -0.000727
3.06052 12.99826 10.97635 -0.002277 0.004455 0.005650
3.71698 11.80033 10.69545 0.008138 0.009359 0.009931
1.49401 3.64499 10.00937 0.024065 -0.012070 0.006844
0.09489 3.06664 10.16405 -0.011635 0.021451 0.048958
12.56721 3.59144 9.17877 0.010264 0.002255 -0.015660
12.96462 4.30252 8.09776 -0.006464 -0.001994 -0.009271
0.90236 4.52963 7.81878 -0.029481 -0.031122 0.019374
1.85932 4.18437 8.70963 0.024195 0.017064 -0.017339
11.07269 5.85900 7.88620 0.006292 0.007947 0.009222
10.87122 6.99304 6.98028 0.003062 -0.001759 -0.013177
11.51666 6.71302 5.76664 -0.006485 0.002534 -0.004567
12.30257 5.46639 5.94622 -0.019612 0.008607 0.017672
11.39136 7.54308 4.65535 0.001878 -0.008234 0.009387
10.63381 8.68842 4.87654 0.008086 -0.013908 -0.003470
10.11244 9.01670 6.12965 0.005756 -0.014396 0.021209
10.18968 8.17579 7.22752 -0.003349 -0.007820 -0.010069
9.33521 10.26468 6.00994 -0.010683 -0.002878 0.003830
10.10039 9.67442 3.90245 -0.000905 -0.002102 -0.029414
8.61493 11.69827 4.12806 0.030153 -0.008833 0.024097
7.81782 11.58600 2.98539 -0.003893 0.013911 0.015317
7.02410 12.65913 2.58058 -0.017333 -0.017556 -0.023365
7.03116 0.37410 3.32882 -0.002526 0.016793 0.000766
7.87597 0.49938 4.43667 -0.000212 0.017772 0.017610
8.66910 12.90788 4.83139 -0.001606 0.014205 0.009214
5.58160 1.73202 1.93674 -0.010336 0.003162 -0.013065
4.39258 2.46025 2.04257 0.021958 -0.004379 0.000465
3.74985 2.87211 0.87750 0.005391 -0.002413 0.034620
4.27407 2.54980 13.02573 -0.007989 -0.002931 -0.004264
5.45835 1.81739 12.94446 -0.010535 0.006111 -0.002676
6.13335 1.41502 0.69270 -0.020745 0.020412 0.018397
12.04915 6.88248 10.89793 -0.003150 -0.005479 -0.000222
3.41174 8.48373 1.82255 -0.001836 -0.007223 -0.000597
6.19071 2.15250 8.78636 -0.007011 0.009854 -0.000073
8.40045 7.44734 12.30801 0.002763 0.008533 -0.002115
13.40021 13.01040 4.35901 0.006841 0.002663 0.015832
12.28053 1.05416 10.85579 0.011466 0.003761 -0.004257
6.71224 5.63180 4.86502 0.009181 -0.016287 -0.011181
3.76219 9.66469 9.44536 -0.002602 0.000052 -0.001310
12.04415 5.02744 7.29036 -0.018047 0.013408 -0.003530
9.31009 10.58134 4.64821 0.000416 -0.002181 -0.001513
3.78242 11.09701 6.69757 -0.005039 0.006535 0.002450
12.16695 4.86619 12.05484 0.008095 0.005286 0.009051
12.52361 8.97787 10.00831 0.003240 0.009750 -0.003734
3.10481 6.23838 2.43785 0.004515 -0.001657 -0.000561
3.32739 10.48566 0.59545 -0.004049 -0.015709 -0.007066
12.26128 11.47073 12.54664 -0.002856 -0.004054 0.003374
7.76331 1.04989 10.14033 -0.005387 0.013336 0.000909
4.79516 3.82557 7.93291 0.004757 -0.003214 -0.005803
9.76647 5.75266 13.21987 -0.001806 -0.002551 0.015082
6.48692 8.42441 11.34107 -0.000223 -0.005090 0.002653
10.93989 2.77672 2.62289 -0.012125 0.003637 0.003634
11.96057 11.27760 5.01166 0.005529 0.003369 -0.006493
1.51209 1.26930 4.54117 0.008646 0.001922 -0.004418
10.34548 13.31982 10.26067 -0.003351 0.003583 -0.001508
2.25902 3.72207 10.97788 -0.032459 -0.002672 -0.022841
1.23033 1.01095 10.79867 0.007102 -0.007119 -0.006546
4.70557 4.42772 5.08466 -0.012500 0.000844 0.003391
8.17986 7.43797 4.84161 0.008387 0.013655 -0.000077
2.02147 8.09910 9.11452 -0.008554 -0.000028 0.005606
5.93064 10.60073 9.34706 -0.007042 -0.005509 0.000515
6.20169 1.44532 3.14007 0.006875 0.002689 -0.004246
10.51441 5.64456 8.96106 0.005378 -0.001261 -0.002579
13.05211 4.90848 5.16444 0.006710 -0.008796 0.009741
8.77844 10.87894 6.91689 0.002222 0.002347 -0.000326
10.24118 9.69762 2.69457 0.001612 0.001027 0.000716
1.34242 9.90904 11.85328 0.005022 0.002175 -0.006863
1.04327 5.26314 0.46969 0.000994 -0.003547 0.000953
5.23746 10.35575 2.39827 0.008210 0.001798 -0.008607
5.38459 11.62711 4.52832 0.015209 0.002832 -0.001419
2.20989 9.22066 6.16833 -0.011511 -0.009125 0.007241
2.07182 7.93667 4.04152 0.009085 0.011123 -0.008582
6.49351 11.56312 6.67409 0.000139 0.003124 0.002756
7.52020 0.08936 7.67185 -0.000105 -0.004726 -0.000341
3.61163 1.73499 8.45551 0.008043 -0.001643 0.000790
2.57996 13.15321 7.46475 0.012816 0.005879 0.002004
5.37194 6.19599 9.63605 0.002105 -0.001917 -0.002445
8.93987 3.30548 11.81057 -0.000459 -0.000676 0.004492
10.29355 7.70178 0.77964 0.002297 0.007332 -0.000981
12.04364 9.43373 0.83317 0.002134 0.007745 -0.005798
10.14300 11.48100 10.96366 0.004037 -0.008887 -0.008034
8.39888 9.73771 10.87270 0.004361 -0.002573 -0.002249
1.25051 11.83735 0.07061 0.014692 0.006308 0.005326
1.81991 12.53125 2.39201 -0.015769 -0.003951 -0.004722
11.08670 13.07131 3.22089 0.005831 -0.002583 -0.004071
10.52206 12.27721 0.94926 -0.001939 0.007733 -0.004399
1.48150 1.83471 7.57091 -0.006372 -0.010633 -0.005679
10.92786 12.22216 7.66538 -0.000654 -0.003397 -0.005116
9.80799 1.11414 11.88635 0.002301 0.001173 0.007663
9.16259 1.89474 0.72741 -0.005534 -0.006234 0.002034
13.28403 2.68765 1.65934 0.020297 -0.006432 -0.004227
0.48954 1.85174 12.83480 -0.014279 -0.002417 -0.006317
8.98157 4.06252 1.17311 0.006148 -0.000733 0.004107
7.05608 5.23961 2.20479 0.007313 -0.008044 0.001335
8.48054 4.14615 6.11324 -0.008886 0.003685 -0.011165
10.39303 2.91008 5.06976 -0.026272 0.015901 -0.004887
7.26112 9.10287 7.18640 -0.006861 -0.004532 0.000625
3.14070 6.15490 7.12920 0.000509 0.003670 0.002173
1.12086 10.14561 9.23848 -0.004783 -0.006913 -0.001309
13.42792 12.13927 9.88556 0.002079 -0.002978 0.000833
3.58948 0.33274 11.48765 -0.003468 -0.014935 0.000515
4.75725 11.68247 10.98692 -0.011246 -0.007907 -0.000417
13.23762 3.36562 11.17597 -0.000662 -0.004038 -0.023735
11.51099 3.42068 9.38400 0.013608 0.007106 -0.006006
1.17297 5.00840 6.87835 0.008275 0.007334 -0.028460
2.91170 4.40012 8.52910 -0.003326 -0.003079 -0.001358
11.82269 7.29656 3.68463 -0.000085 0.001318 -0.000262
9.73833 8.41786 8.18988 -0.000766 -0.004041 0.006665
7.79365 10.64848 2.43035 -0.002295 0.002146 0.006335
6.36547 12.54579 1.72092 -0.002548 0.005453 -0.001611
7.86616 1.43568 4.99175 -0.001143 -0.011623 -0.014300
9.30555 12.99898 5.70969 -0.009320 0.002139 -0.005591
4.00683 2.70853 3.03259 0.002766 0.002608 -0.006629
2.83146 3.45730 0.95590 0.019056 -0.013624 -0.003769
5.87384 1.54015 11.97595 0.005315 -0.009982 -0.007648
7.07112 0.86610 0.61387 -0.013453 0.003551 0.002446
11.26338 6.63029 10.29034 -0.003380 -0.006581 -0.000671
3.75271 2.87338 12.12682 0.012075 -0.006344 0.005658
-----------------------------------------------------------------------------------
total drift: -0.023339 -0.037280 0.014773
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4322714913 eV
energy without entropy= -1428.4791019828 energy(sigma->0) = -1428.44788166
d Force = 0.4733382E-03[ 0.351E-03, 0.596E-03] d Energy = 0.5224255E-03-0.491E-04
d Force = 0.2327975E+01[ 0.233E+01, 0.233E+01] d Ewald = 0.2327975E+01-0.449E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000522 1 .order -0.000473 -0.000596 -0.000351
(g-gl).g = 0.456E-02 g.g = 0.410E-02 gl.gl = 0.365E-02
g(Force) = 0.410E-02 g(Stress)= 0.000E+00 ortho =-0.620E-03
gamma = 1.24992
trial = 0.17927
opt step = 0.27043 (harmonic = 0.43552) maximal distance =0.00216526
next E = -1428.432367 (d E = -0.00062)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1161147E-03 (-0.3905791E-02)
number of electron 692.0000050 magnetization
augmentation part 29.5177313 magnetization
free energy = -0.142843238812E+04 energy without entropy= -0.142847926322E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.6233104E-04 (-0.8240016E-04)
number of electron 692.0000050 magnetization
augmentation part 29.5177082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
0.9654
free energy = -0.142843245045E+04 energy without entropy= -0.142847931216E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) : 0.4866852E-05 (-0.1978732E-05)
number of electron 692.0000050 magnetization
augmentation part 29.5177082 magnetization
free energy = -0.142843244558E+04 energy without entropy= -0.142847935010E+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 -55.2580 7 -55.2740 8 -55.1585 9 -57.1963 10 -57.2185
11 -55.3138 12 -54.3952 13 -54.2767 14 -55.8274 15 -54.3322
16 -54.4501 17 -55.6376 18 -54.2197 19 -54.3162 20 -55.3621
21 -54.3723 22 -54.2098 23 -57.3826 24 -55.4914 25 -55.4864
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41 -54.2643 42 -55.2079 43 -54.2278 44 -54.0838 45 -57.2650
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121 -77.2300 122 -75.8008 123 -75.7719 124 -75.8992 125 -75.9573
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131 -77.2720 132 -76.0452 133 -75.8941 134 -75.4888 135 -75.7172
136 -77.1586 137 -75.8040 138 -75.9787 139 -75.9764 140 -75.8459
141 -77.0732 142 -76.6517 143 -76.4026 144 -76.0232 145 -75.9364
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166 -38.2467 167 -38.0830 168 -37.2058 169 -37.6845 170 -37.3728
171 -37.3975 172 -37.5842 173 -37.6890 174 -37.9965 175 -37.8295
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181 -37.1625 182 -37.8220 183 -38.0645 184 -38.1548 185 -37.7015
186 -38.2880 187 -38.3242 188 -37.6619 189 -37.6952 190 -37.5547
191 -37.7746 192 -36.8260 193 -36.9891 194 -37.2939 195 -37.5260
196 -39.8232 197 -36.7607
E-fermi : -0.3352 XC(G=0): -7.3936 alpha+bet : -6.2501
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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -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 904.81754 904.81754 904.81754
Ewald -3821.99309 33.05113 -3059.32209 -202.74270 2237.40823 1092.08345
Hartree 5976.61617 9608.58860 6467.68788 -325.20811 1137.97741 192.81971
E(xc) -2772.87881 -2774.82994 -2772.74183 0.99462 5.76150 4.83723
Local -10792.01300-18372.69187-12107.01869 555.10976 -3304.51575 -1206.12468
n-local -1260.36125 -1259.15319 -1258.28567 -8.12963 -0.15404 -5.03098
augment 137.00801 139.32818 140.76292 -0.38438 2.29830 0.24275
Kinetic 11610.18372 11707.09265 11668.46295 -18.18066 -79.33144 -75.02884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6207180 -13.7968988 -15.6369776 1.4588986 -0.5557795 3.7986430
in kB -12.2661886 -9.0885520 -10.3006832 0.9610330 -0.3661135 2.5023134
external PRESSURE = -10.5518080 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.490E+02 -.134E+02 -.768E+02 0.525E+02 0.145E+02 0.791E+02 -.356E+01 -.113E+01 -.226E+01 0.230E-04 0.254E-03 -.678E-03
-.552E+02 0.701E+02 -.964E+02 0.558E+02 -.707E+02 0.970E+02 -.519E+00 0.649E+00 -.582E+00 -.100E-02 0.123E-02 -.239E-03
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-.534E+02 -.751E+02 -.594E+01 0.536E+02 0.785E+02 0.427E+01 -.156E+00 -.340E+01 0.167E+01 -.274E-02 0.111E-02 0.428E-03
-.592E+02 -.733E+01 0.182E+01 0.587E+02 0.780E+01 -.297E+01 0.527E+00 -.472E+00 0.114E+01 -.179E-02 0.109E-02 0.725E-03
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-----------------------------------------------------------------------------------------------
0.829E+01 0.498E+01 0.598E+02 0.161E-11 -.107E-11 0.391E-13 -.828E+01 -.505E+01 -.598E+02 -.294E-01 0.178E-01 0.151E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59169 5.98817 11.81062 0.003848 -0.011241 0.009737
0.29135 6.68437 12.40345 0.008188 -0.001015 0.005034
0.37762 7.95900 11.82511 0.000044 -0.017159 0.002590
12.76523 8.07509 10.79742 0.008386 0.000716 0.005493
1.30513 8.89987 12.25675 0.004197 -0.001550 0.007767
2.12635 8.48133 13.29698 -0.008703 -0.000539 0.001671
2.05416 7.19736 0.45320 -0.008139 0.002600 0.002956
1.13904 6.24837 0.01324 0.001897 -0.003858 0.009148
2.90838 7.16624 1.66807 -0.015125 -0.001688 -0.003376
3.02409 9.31075 0.73214 0.001465 0.005311 -0.002949
3.66736 9.06189 3.09650 0.004443 0.001932 -0.000659
4.60021 10.08788 3.23773 -0.021345 -0.024301 -0.014080
4.67985 10.80394 4.43239 -0.017201 -0.015605 0.006343
3.82208 10.46945 5.47802 -0.010099 0.004528 0.004344
2.89115 9.43154 5.34409 0.016156 0.017114 0.000519
2.81373 8.72689 4.15725 0.001315 0.008328 -0.000112
4.46422 12.27193 6.98999 0.004411 0.002824 -0.006631
5.85240 12.37209 7.01714 0.014403 -0.012114 0.001695
6.43670 0.03226 7.58387 -0.005297 -0.008650 0.005981
5.62709 1.04152 8.10571 -0.004910 0.017377 0.002991
4.23408 0.95004 8.03252 -0.004121 -0.003310 0.001996
3.65768 13.29691 7.47000 -0.010039 -0.001862 0.006792
7.18403 2.06589 9.79664 0.002244 -0.011245 0.000276
7.30222 3.43538 10.36606 0.000599 0.006530 0.004882
6.34187 4.24835 9.75596 -0.002170 -0.004469 -0.003476
5.65538 3.45099 8.71851 0.006937 0.009863 0.010976
6.13374 5.57786 10.10820 0.004759 0.005451 0.002464
7.00611 6.06092 11.07465 0.003380 0.003399 0.002504
7.98701 5.25597 11.65971 -0.003702 0.012057 0.005959
8.16042 3.91234 11.35008 -0.004215 0.000153 0.002134
8.84133 6.11135 12.50912 0.004749 0.006483 -0.000148
7.19857 7.45452 11.55600 0.000899 -0.000565 0.002924
9.26306 8.56699 12.49053 -0.027147 -0.009884 -0.005496
10.27147 8.50821 0.05457 0.003102 0.004738 -0.004155
11.26508 9.47723 0.07283 0.014487 0.007443 0.002954
11.23126 10.52718 12.56249 -0.001554 0.008976 -0.005908
10.18922 10.63190 11.64222 0.015386 0.009623 -0.012722
9.20625 9.64961 11.59842 0.001122 -0.003476 -0.002455
12.58781 11.97364 0.39538 0.004635 -0.013289 -0.010024
0.45718 12.10200 0.76817 -0.003083 0.003944 0.005880
0.77779 12.49973 2.07162 0.013437 -0.003208 -0.016450
13.21792 12.80063 2.96230 0.001363 -0.010228 -0.031362
11.88273 12.77837 2.53552 0.007542 0.002902 0.000459
11.56187 12.35038 1.26427 0.018408 0.000393 -0.003865
12.56903 12.31185 5.25230 -0.017942 0.002153 0.022330
12.61869 13.02816 6.53125 0.006471 0.007515 -0.004562
0.20108 0.47898 6.46638 -0.005590 -0.001245 0.020490
0.68478 0.53112 5.04356 0.007482 0.010782 0.009410
0.61801 1.17160 7.59982 0.006931 0.003463 -0.006617
13.31739 0.96738 8.74677 -0.003332 -0.002573 -0.019173
12.15297 0.20442 8.71999 0.011383 0.004650 -0.002846
11.79084 12.88948 7.63313 0.000465 0.000324 -0.006818
11.45587 0.31130 10.01220 -0.006364 -0.008353 -0.009498
0.04619 1.49367 10.15965 0.006487 -0.009226 -0.012384
11.92383 1.47298 12.16893 -0.003021 0.008875 0.009536
10.57359 1.48651 12.56508 0.007121 -0.001290 -0.005452
10.20969 1.93234 0.43004 0.020740 -0.007336 -0.009431
11.18504 2.39725 1.31326 -0.008525 0.002796 0.004440
12.52968 2.36524 0.94054 -0.001660 -0.010413 -0.007580
12.90217 1.89223 13.08979 -0.002686 0.005881 0.016586
9.78821 3.38855 3.06147 0.009463 -0.007321 -0.000711
8.84416 4.02690 2.25046 -0.003044 0.005689 -0.021858
7.77164 4.70624 2.83262 0.012397 -0.004157 -0.002023
7.63721 4.74968 4.21741 -0.020339 0.013874 0.031983
8.57657 4.09429 5.02628 -0.006104 0.006163 0.010398
9.64248 3.41163 4.45572 0.011517 -0.005724 0.019037
5.40282 5.37819 5.37244 -0.010506 0.000783 0.000881
5.12824 6.51981 6.31834 -0.003211 0.003998 0.000161
6.23847 7.37350 6.30884 -0.001808 -0.002120 0.000748
7.18197 6.88347 5.28155 -0.013539 0.007843 0.007833
6.38696 8.45171 7.17749 -0.007267 0.004837 0.003559
5.31792 8.65778 8.03760 -0.006017 0.001638 0.001534
4.16315 7.87388 7.99718 0.004495 -0.000551 -0.006391
4.03610 6.77197 7.14837 -0.010974 0.000156 -0.000533
3.16108 8.49856 8.90608 0.002064 -0.008353 -0.008633
5.11926 9.75800 9.01078 0.013527 -0.005247 -0.011606
3.05748 10.79000 9.97414 0.007567 0.009040 0.006185
1.69512 10.94585 9.69770 -0.010366 -0.000894 -0.003418
1.02604 12.11505 10.04808 -0.002600 0.000993 0.001978
1.73012 13.19332 10.59109 0.001410 0.010589 -0.000723
3.06046 12.99825 10.97657 -0.003617 0.002909 0.005411
3.71691 11.80030 10.69567 0.006125 0.008747 0.010399
1.49394 3.64498 10.00929 0.030339 -0.010543 0.007898
0.09495 3.06672 10.16396 -0.014218 0.020652 0.057748
12.56717 3.59138 9.17884 0.008492 0.002099 -0.016460
12.96449 4.30225 8.09772 -0.005277 0.001173 -0.013394
0.90227 4.52936 7.81874 -0.029836 -0.028726 0.012717
1.85930 4.18424 8.70951 0.027424 0.016089 -0.016432
11.07261 5.85880 7.88590 0.007500 0.007241 0.007403
10.87114 6.99290 6.98010 0.004148 -0.003087 -0.012257
11.51665 6.71291 5.76647 -0.008351 0.002608 -0.002319
12.30246 5.46632 5.94612 -0.009493 -0.001458 0.009095
11.39129 7.54306 4.65531 0.003057 -0.008997 0.006112
10.63374 8.68835 4.87668 0.006044 -0.009470 -0.004267
10.11242 9.01668 6.12982 0.005323 -0.014149 0.018069
10.18972 8.17563 7.22759 -0.005526 -0.005121 -0.009663
9.33512 10.26476 6.01006 -0.007579 -0.007680 0.000059
10.10034 9.67453 3.90258 -0.001856 -0.004127 -0.014499
8.61476 11.69838 4.12826 0.030639 -0.006369 0.026681
7.81770 11.58611 2.98557 -0.004450 0.008863 0.012822
7.02404 12.65930 2.58074 -0.018103 -0.016077 -0.022251
7.03121 0.37430 3.32902 -0.002522 0.014410 -0.001381
7.87603 0.49963 4.43686 0.000165 0.015248 0.016552
8.66911 12.90807 4.83162 -0.003793 0.011938 0.006317
5.58164 1.73215 1.93670 -0.011905 0.003954 -0.010534
4.39263 2.46037 2.04262 0.023457 -0.005496 -0.001723
3.74975 2.87218 0.87764 0.010234 -0.004500 0.027785
4.27390 2.54981 13.02576 -0.004704 -0.005565 -0.003227
5.45829 1.81725 12.94445 -0.020104 0.012022 -0.004179
6.13325 1.41508 0.69270 -0.015314 0.017385 0.017839
12.04893 6.88235 10.89809 -0.004146 -0.008329 0.001732
3.41161 8.48364 1.82249 -0.001028 -0.005848 0.003178
6.19081 2.15260 8.78637 -0.004825 0.010820 0.002413
8.40035 7.44753 12.30821 0.001385 0.006001 -0.002985
13.40040 13.01043 4.35871 0.006819 0.001408 0.014826
12.28049 1.05436 10.85580 0.012114 0.003370 -0.005233
6.71202 5.63189 4.86476 0.002405 -0.014101 -0.007719
3.76205 9.66470 9.44548 -0.002481 -0.002393 -0.001901
12.04402 5.02716 7.29015 -0.017220 0.013614 -0.005321
9.30992 10.58146 4.64835 0.002606 -0.005276 0.001229
3.78231 11.09713 6.69759 -0.006377 0.005323 0.001869
12.16671 4.86601 12.05504 0.007447 0.008578 0.008804
12.52372 8.97756 10.00827 0.003337 0.007933 -0.004760
3.10485 6.23831 2.43764 0.005133 -0.004679 0.000834
3.32771 10.48538 0.59533 -0.001292 -0.010791 -0.009687
12.26147 11.47080 12.54605 -0.004469 -0.005312 0.003619
7.76323 1.04994 10.14054 -0.004538 0.011130 0.002765
4.79538 3.82580 7.93297 0.005084 -0.002331 -0.006565
9.76635 5.75274 13.22002 -0.005386 -0.001303 0.014153
6.48690 8.42452 11.34103 0.001688 -0.007616 0.003006
10.94000 2.77675 2.62339 -0.012680 0.003522 0.001491
11.96096 11.27748 5.01141 0.005925 0.000704 -0.007937
1.51235 1.26918 4.54105 0.009685 0.001331 -0.004747
10.34549 13.32004 10.26063 -0.006349 0.003603 -0.002123
2.25917 3.72221 10.97770 -0.035816 -0.003194 -0.024697
1.23033 1.01098 10.79871 0.007080 -0.006949 -0.006050
4.70517 4.42785 5.08465 -0.009788 0.007829 0.004666
8.17964 7.43806 4.84163 0.002794 0.012500 0.001958
2.02135 8.09895 9.11466 -0.006400 0.000107 0.005990
5.93055 10.60062 9.34708 -0.005275 -0.002732 0.002311
6.20185 1.44555 3.14004 0.006528 0.004959 -0.003095
10.51440 5.64425 8.96065 0.001094 -0.003172 0.001810
13.05213 4.90828 5.16424 -0.001196 -0.003541 0.016102
8.77844 10.87894 6.91697 -0.000184 0.005192 0.003970
10.24122 9.69776 2.69494 0.003754 0.002486 -0.012951
1.34250 9.90894 11.85326 0.004841 0.001688 -0.007146
1.04313 5.26290 0.46970 0.002237 -0.001387 0.001093
5.23784 10.35572 2.39847 0.006749 0.001029 -0.008207
5.38473 11.62711 4.52834 0.014135 0.001590 -0.000804
2.20966 9.22070 6.16822 -0.010120 -0.008394 0.006623
2.07180 7.93673 4.04161 0.008653 0.011071 -0.008702
6.49351 11.56309 6.67436 0.000356 0.002609 0.002380
7.52032 0.08933 7.67191 -0.002173 -0.004557 -0.000197
3.61170 1.73520 8.45550 0.008750 -0.002599 0.000531
2.58001 13.15340 7.46502 0.011771 0.005608 0.001792
5.37213 6.19618 9.63604 0.000715 -0.001420 -0.003550
8.93978 3.30552 11.81081 0.001339 -0.001128 0.005904
10.29363 7.70205 0.77977 0.001856 0.008949 -0.002938
12.04403 9.43393 0.83272 0.000343 0.007708 -0.007132
10.14308 11.48082 10.96286 0.004376 -0.010199 -0.007155
8.39882 9.73755 10.87250 0.003998 -0.002298 -0.002981
1.25074 11.83734 0.07009 0.016590 0.005513 0.003320
1.82034 12.53098 2.39109 -0.013919 -0.003613 -0.002673
11.08682 13.07132 3.22016 0.008272 -0.002992 -0.004418
10.52231 12.27739 0.94868 0.000692 0.008102 -0.003700
1.48166 1.83463 7.57088 -0.005083 -0.009789 -0.005829
10.92799 12.22213 7.66514 -0.002590 -0.004811 -0.004836
9.80779 1.11416 11.88693 0.002000 0.000325 0.004826
9.16263 1.89472 0.72781 -0.004135 -0.006572 0.001659
13.28410 2.68758 1.65957 0.020490 -0.006693 -0.004107
0.48969 1.85164 12.83542 -0.013866 -0.002463 -0.008139
8.98191 4.06240 1.17325 0.005626 -0.000328 0.005301
7.05601 5.23943 2.20450 0.008453 -0.008648 0.003387
8.47996 4.14636 6.11342 -0.008825 0.003725 -0.009457
10.39282 2.91034 5.07049 -0.026242 0.015818 -0.005717
7.26095 9.10285 7.18645 -0.005518 -0.003467 0.000561
3.14047 6.15493 7.12915 -0.001031 0.002861 0.002264
1.12074 10.14570 9.23842 -0.004564 -0.007245 -0.001183
13.42780 12.13936 9.88551 0.003631 -0.002869 0.001360
3.58938 0.33270 11.48785 -0.002924 -0.013975 0.001319
4.75711 11.68244 10.98723 -0.010031 -0.008248 -0.000079
13.23769 3.36570 11.17610 0.000844 -0.005344 -0.028892
11.51097 3.42063 9.38417 0.013712 0.006987 -0.005761
1.17291 5.00816 6.87818 0.006745 0.005298 -0.025248
2.91179 4.40004 8.52889 -0.007611 -0.004084 -0.000464
11.82263 7.29660 3.68449 -0.001301 0.002259 0.001884
9.73839 8.41773 8.19000 -0.000027 -0.005177 0.005859
7.79357 10.64841 2.43038 -0.002318 0.008351 0.010324
6.36536 12.54599 1.72106 -0.001522 0.005965 -0.000285
7.86637 1.43584 4.99195 -0.001680 -0.009581 -0.013812
9.30570 12.99907 5.70979 -0.009112 0.002670 -0.004498
4.00685 2.70874 3.03249 0.002551 0.003012 -0.003052
2.83152 3.45745 0.95594 0.016477 -0.012221 -0.002772
5.87369 1.54002 11.97587 0.005088 -0.010071 -0.006361
7.07109 0.86612 0.61368 -0.015978 0.004985 0.003860
11.26322 6.63011 10.29055 -0.005066 -0.006507 -0.002404
3.75245 2.87335 12.12681 0.013041 -0.006927 0.007542
-----------------------------------------------------------------------------------
total drift: -0.016856 -0.050505 0.012013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4324455818 eV
energy without entropy= -1428.4793501010 energy(sigma->0) = -1428.44808042
d Force = 0.1637897E-03[ 0.149E-03, 0.178E-03] d Energy = 0.1740905E-03-0.103E-04
d Force = 0.1183470E+01[ 0.118E+01, 0.118E+01] d Ewald = 0.1183470E+01-0.632E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.5532460E-04 (-0.1543616E-01)
number of electron 692.0000051 magnetization
augmentation part 29.5170841 magnetization
free energy = -0.142843239512E+04 energy without entropy= -0.142847924955E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2335812E-03 (-0.3106136E-03)
number of electron 692.0000051 magnetization
augmentation part 29.5169534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0034
1.0034
free energy = -0.142843262871E+04 energy without entropy= -0.142847951410E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1791470E-04 (-0.8313967E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5170193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
0.9811 2.0241
free energy = -0.142843261079E+04 energy without entropy= -0.142847955550E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.2266970E-06 (-0.4670529E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5170193 magnetization
free energy = -0.142843261056E+04 energy without entropy= -0.142847951461E+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 -57.1072 2 -55.1923 3 -55.2109 4 -57.1285 5 -55.0504
6 -55.2577 7 -55.2735 8 -55.1584 9 -57.1947 10 -57.2176
11 -55.3143 12 -54.3958 13 -54.2769 14 -55.8276 15 -54.3322
16 -54.4500 17 -55.6375 18 -54.2195 19 -54.3162 20 -55.3619
21 -54.3719 22 -54.2093 23 -57.3831 24 -55.4913 25 -55.4863
26 -57.4238 27 -55.3889 28 -55.4968 29 -55.4615 30 -55.3108
31 -57.3569 32 -57.4062 33 -55.2733 34 -54.0782 35 -54.0316
36 -55.3843 37 -53.8345 38 -54.0986 39 -55.5283 40 -54.0961
41 -54.2648 42 -55.2100 43 -54.2295 44 -54.0852 45 -57.2657
46 -55.2934 47 -55.3723 48 -57.2561 49 -55.2409 50 -55.4430
51 -55.2139 52 -55.1618 53 -56.9046 54 -57.4541 55 -55.3344
56 -54.1657 57 -54.2533 58 -55.6564 59 -54.1368 60 -54.2356
61 -55.9382 62 -54.3473 63 -54.5238 64 -55.3635 65 -54.6319
66 -54.4756 67 -57.1733 68 -55.3516 69 -55.3557 70 -57.2424
71 -55.1969 72 -55.2989 73 -55.3442 74 -55.2745 75 -57.2878
76 -57.1371 77 -55.2761 78 -54.1385 79 -54.1899 80 -55.7148
81 -54.0982 82 -54.1522 83 -56.4118 84 -54.9876 85 -54.9835
86 -56.0009 87 -55.1430 88 -54.5802 89 -57.8260 90 -55.5582
91 -55.5641 92 -57.6760 93 -55.3696 94 -55.3958 95 -55.3801
96 -55.3620 97 -57.3077 98 -57.2449 99 -55.3988 100 -54.5016
101 -54.3829 102 -55.8124 103 -54.2685 104 -54.4764 105 -55.4078
106 -53.7348 107 -53.7997 108 -53.5957 109 -53.9299 110 -53.9982
111 -70.2359 112 -70.5691 113 -70.8685 114 -70.8258 115 -70.6483
116 -70.5322 117 -70.5552 118 -70.6599 119 -71.1389 120 -70.7540
121 -77.2293 122 -75.8000 123 -75.7729 124 -75.8981 125 -75.9576
126 -76.8103 127 -76.0574 128 -76.1494 129 -76.1025 130 -76.1120
131 -77.2690 132 -76.0463 133 -75.8928 134 -75.4909 135 -75.7157
136 -77.1581 137 -75.8024 138 -75.9779 139 -75.9754 140 -75.8468
141 -77.0707 142 -76.6523 143 -76.3983 144 -76.0232 145 -75.9397
146 -37.9165 147 -38.0612 148 -37.5833 149 -37.5968 150 -37.7180
151 -37.7267 152 -37.4436 153 -37.4671 154 -37.7107 155 -37.6120
156 -38.3689 157 -38.1778 158 -37.2400 159 -37.3695 160 -36.9111
161 -37.2386 162 -37.2981 163 -37.3778 164 -37.5351 165 -37.3976
166 -38.2471 167 -38.0854 168 -37.2086 169 -37.6842 170 -37.3725
171 -37.3986 172 -37.5843 173 -37.6883 174 -37.9974 175 -37.8297
176 -38.1386 177 -38.2273 178 -37.2389 179 -37.6407 180 -37.3298
181 -37.1634 182 -37.8196 183 -38.0645 184 -38.1513 185 -37.6991
186 -38.2865 187 -38.3236 188 -37.6595 189 -37.6951 190 -37.5555
191 -37.7754 192 -36.8275 193 -36.9907 194 -37.2942 195 -37.5251
196 -39.8263 197 -36.7595
E-fermi : -0.3352 XC(G=0): -7.3937 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9420 2.00000
2 -22.6447 2.00000
3 -22.6370 2.00000
4 -22.6059 2.00000
5 -22.5873 2.00000
6 -22.5334 2.00000
7 -22.5022 2.00000
8 -22.4935 2.00000
9 -22.4137 2.00000
10 -22.4010 2.00000
11 -22.3582 2.00000
12 -22.3543 2.00000
13 -22.3140 2.00000
14 -22.2413 2.00000
15 -22.1833 2.00000
16 -22.0612 2.00000
17 -22.0419 2.00000
18 -21.9378 2.00000
19 -21.8828 2.00000
20 -21.8497 2.00000
21 -21.8434 2.00000
22 -21.8103 2.00000
23 -21.7608 2.00000
24 -21.6968 2.00000
25 -21.4464 2.00000
26 -20.2285 2.00000
27 -19.9162 2.00000
28 -19.8472 2.00000
29 -19.8361 2.00000
30 -19.7435 2.00000
31 -19.7066 2.00000
32 -19.6866 2.00000
33 -19.6636 2.00000
34 -19.6199 2.00000
35 -19.3445 2.00000
36 -18.1196 2.00000
37 -18.0635 2.00000
38 -17.9356 2.00000
39 -17.8959 2.00000
40 -17.7051 2.00000
41 -17.2409 2.00000
42 -17.0952 2.00000
43 -17.0763 2.00000
44 -16.9320 2.00000
45 -16.8600 2.00000
46 -16.8051 2.00000
47 -16.7265 2.00000
48 -16.6488 2.00000
49 -16.5492 2.00000
50 -16.3444 2.00000
51 -15.9768 2.00000
52 -15.9116 2.00000
53 -15.8200 2.00000
54 -15.7111 2.00000
55 -15.5779 2.00000
56 -15.3239 2.00000
57 -15.2298 2.00000
58 -15.2143 2.00000
59 -15.0328 2.00000
60 -14.9619 2.00000
61 -14.9458 2.00000
62 -14.7377 2.00000
63 -14.7037 2.00000
64 -14.6790 2.00000
65 -14.3812 2.00000
66 -14.2918 2.00000
67 -14.2577 2.00000
68 -14.1855 2.00000
69 -14.1527 2.00000
70 -14.1305 2.00000
71 -14.0438 2.00000
72 -13.9948 2.00000
73 -13.9459 2.00000
74 -13.9307 2.00000
75 -13.8811 2.00000
76 -13.8230 2.00000
77 -13.6636 2.00000
78 -13.5883 2.00000
79 -13.4429 2.00000
80 -13.3318 2.00000
81 -12.9967 2.00000
82 -12.8743 2.00000
83 -12.8384 2.00000
84 -12.7471 2.00000
85 -12.6155 2.00000
86 -12.5239 2.00000
87 -12.5118 2.00000
88 -12.4559 2.00000
89 -12.4017 2.00000
90 -12.2408 2.00000
91 -12.1273 2.00000
92 -11.9583 2.00000
93 -11.9287 2.00000
94 -11.6998 2.00000
95 -11.6696 2.00000
96 -11.5751 2.00000
97 -11.4163 2.00000
98 -11.4036 2.00000
99 -11.2684 2.00000
100 -11.1716 2.00000
101 -11.1341 2.00000
102 -11.0250 2.00000
103 -10.9989 2.00000
104 -10.9555 2.00000
105 -10.9342 2.00000
106 -10.8578 2.00000
107 -10.7948 2.00000
108 -10.6437 2.00000
109 -10.6078 2.00000
110 -10.5228 2.00000
111 -10.4994 2.00000
112 -10.4857 2.00000
113 -10.3748 2.00000
114 -10.3324 2.00000
115 -10.2922 2.00000
116 -10.2283 2.00000
117 -10.2173 2.00000
118 -10.1561 2.00000
119 -10.1358 2.00000
120 -10.0575 2.00000
121 -10.0042 2.00000
122 -9.9591 2.00000
123 -9.8712 2.00000
124 -9.7508 2.00000
125 -9.6655 2.00000
126 -9.5261 2.00000
127 -9.4223 2.00000
128 -9.3736 2.00000
129 -9.2770 2.00000
130 -9.1693 2.00000
131 -9.1329 2.00000
132 -9.0708 2.00000
133 -9.0544 2.00000
134 -8.9973 2.00000
135 -8.9049 2.00000
136 -8.8121 2.00000
137 -8.7734 2.00000
138 -8.7535 2.00000
139 -8.7355 2.00000
140 -8.6597 2.00000
141 -8.6505 2.00000
142 -8.4209 2.00000
143 -8.3565 2.00000
144 -8.2988 2.00000
145 -8.2363 2.00000
146 -8.0953 2.00000
147 -8.0610 2.00000
148 -8.0376 2.00000
149 -7.9688 2.00000
150 -7.8633 2.00000
151 -7.8190 2.00000
152 -7.8023 2.00000
153 -7.7537 2.00000
154 -7.7449 2.00000
155 -7.6725 2.00000
156 -7.6298 2.00000
157 -7.5852 2.00000
158 -7.5283 2.00000
159 -7.4854 2.00000
160 -7.3817 2.00000
161 -7.3431 2.00000
162 -7.2993 2.00000
163 -7.2538 2.00000
164 -7.1674 2.00000
165 -7.1512 2.00000
166 -7.1118 2.00000
167 -7.0976 2.00000
168 -7.0751 2.00000
169 -7.0716 2.00000
170 -7.0566 2.00000
171 -7.0064 2.00000
172 -6.9849 2.00000
173 -6.9742 2.00000
174 -6.9610 2.00000
175 -6.9202 2.00000
176 -6.8885 2.00000
177 -6.8688 2.00000
178 -6.8450 2.00000
179 -6.8094 2.00000
180 -6.7759 2.00000
181 -6.7650 2.00000
182 -6.7512 2.00000
183 -6.7003 2.00000
184 -6.6929 2.00000
185 -6.6404 2.00000
186 -6.6382 2.00000
187 -6.6155 2.00000
188 -6.5902 2.00000
189 -6.5402 2.00000
190 -6.5255 2.00000
191 -6.4733 2.00000
192 -6.4329 2.00000
193 -6.4119 2.00000
194 -6.3886 2.00000
195 -6.3533 2.00000
196 -6.3338 2.00000
197 -6.3297 2.00000
198 -6.3107 2.00000
199 -6.2908 2.00000
200 -6.2453 2.00000
201 -6.2267 2.00000
202 -6.1832 2.00000
203 -6.1476 2.00000
204 -6.1326 2.00000
205 -6.1036 2.00000
206 -6.0782 2.00000
207 -6.0657 2.00000
208 -6.0522 2.00000
209 -6.0072 2.00000
210 -5.9885 2.00000
211 -5.9603 2.00000
212 -5.9498 2.00000
213 -5.9043 2.00000
214 -5.8968 2.00000
215 -5.8728 2.00000
216 -5.8617 2.00000
217 -5.8449 2.00000
218 -5.8185 2.00000
219 -5.8094 2.00000
220 -5.7775 2.00000
221 -5.7519 2.00000
222 -5.7246 2.00000
223 -5.7090 2.00000
224 -5.6637 2.00000
225 -5.6460 2.00000
226 -5.6350 2.00000
227 -5.5914 2.00000
228 -5.5713 2.00000
229 -5.5273 2.00000
230 -5.5029 2.00000
231 -5.4865 2.00000
232 -5.4697 2.00000
233 -5.4637 2.00000
234 -5.4157 2.00000
235 -5.4057 2.00000
236 -5.3499 2.00000
237 -5.3258 2.00000
238 -5.3062 2.00000
239 -5.2766 2.00000
240 -5.2599 2.00000
241 -5.2364 2.00000
242 -5.2069 2.00000
243 -5.1869 2.00000
244 -5.1563 2.00000
245 -5.1340 2.00000
246 -5.1221 2.00000
247 -5.0725 2.00000
248 -5.0531 2.00000
249 -5.0450 2.00000
250 -5.0299 2.00000
251 -5.0080 2.00000
252 -4.9608 2.00000
253 -4.9258 2.00000
254 -4.9170 2.00000
255 -4.8851 2.00000
256 -4.8660 2.00000
257 -4.8009 2.00000
258 -4.7875 2.00000
259 -4.7703 2.00000
260 -4.7376 2.00000
261 -4.7215 2.00000
262 -4.6818 2.00000
263 -4.6445 2.00000
264 -4.5969 2.00000
265 -4.5781 2.00000
266 -4.5114 2.00000
267 -4.4408 2.00000
268 -4.3539 2.00000
269 -4.2900 2.00000
270 -4.2659 2.00000
271 -4.2446 2.00000
272 -4.1031 2.00000
273 -4.0990 2.00000
274 -4.0615 2.00000
275 -4.0353 2.00000
276 -3.9480 2.00000
277 -3.9459 2.00000
278 -3.8222 2.00000
279 -3.7688 2.00000
280 -3.6510 2.00000
281 -3.5602 2.00000
282 -3.5236 2.00000
283 -3.4094 2.00000
284 -3.3930 2.00000
285 -3.3708 2.00000
286 -3.3510 2.00000
287 -3.2132 2.00000
288 -3.0873 2.00000
289 -3.0185 2.00000
290 -2.9392 2.00000
291 -2.8859 2.00000
292 -2.8557 2.00000
293 -2.8279 2.00000
294 -2.8229 2.00000
295 -2.8022 2.00000
296 -2.7681 2.00000
297 -2.7366 2.00000
298 -2.7058 2.00000
299 -2.6978 2.00000
300 -2.6315 2.00000
301 -2.5891 2.00000
302 -2.5808 2.00000
303 -2.5520 2.00000
304 -2.5140 2.00000
305 -2.4668 2.00000
306 -2.4464 2.00000
307 -2.4252 2.00000
308 -2.3408 2.00000
309 -2.3275 2.00000
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311 -2.3043 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.007 0.009 -0.008 8.397 -0.004 0.013 -18.574 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.449 -0.030 -0.315 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3822.25214 32.21477 -3060.59297 -202.96752 2235.95240 1092.78566
Hartree 5976.23513 9607.89685 6466.61475 -325.65371 1137.22893 193.42415
E(xc) -2772.84989 -2774.80309 -2772.71407 0.99614 5.75910 4.83687
Local -10791.36337-18371.18510-12104.73957 555.84695 -3302.41011 -1207.41929
n-local -1260.31527 -1259.11752 -1258.25320 -8.12714 -0.15004 -5.02312
augment 137.00800 139.33048 140.76664 -0.38641 2.30060 0.24152
Kinetic 11609.94022 11706.95029 11668.33347 -18.24745 -79.31841 -75.04469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7797763 -13.8957904 -15.7674185 1.4608649 -0.6375293 3.8011009
in kB -12.3709665 -9.1536957 -10.3866097 0.9623283 -0.4199653 2.5039325
external PRESSURE = -10.6370906 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.835E+01 0.508E+01 0.598E+02 0.883E-12 0.119E-11 -.101E-11 -.837E+01 -.508E+01 -.598E+02 -.129E-01 -.314E-01 0.534E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59115 5.98787 11.81077 0.010886 -0.017798 0.018782
0.29116 6.68394 12.40358 0.010679 -0.000291 0.006810
0.37761 7.95853 11.82524 0.000222 -0.012323 0.000844
12.76506 8.07451 10.79757 0.012576 0.009386 0.003778
1.30534 8.89961 12.25666 -0.002796 -0.007643 0.005989
2.12656 8.48109 13.29686 -0.013938 -0.001373 -0.003884
2.05429 7.19709 0.45305 -0.012332 0.001799 0.001221
1.13912 6.24803 0.01339 -0.005078 -0.005628 0.003561
2.90820 7.16610 1.66784 -0.010466 0.000640 -0.001072
3.02419 9.31049 0.73189 0.002828 -0.003362 0.002529
3.66723 9.06190 3.09653 0.009767 0.004071 -0.006744
4.60041 10.08784 3.23781 -0.025239 -0.027602 -0.013093
4.68002 10.80390 4.43259 -0.017459 -0.016238 0.002092
3.82201 10.46949 5.47807 -0.008165 0.007681 0.006937
2.89106 9.43161 5.34407 0.014181 0.019827 0.008338
2.81365 8.72704 4.15738 0.002135 0.004169 -0.008727
4.46407 12.27194 6.99020 0.011775 0.006814 -0.005198
5.85239 12.37204 7.01751 0.011354 -0.007050 0.002124
6.43682 0.03234 7.58413 -0.005512 -0.013146 0.005476
5.62722 1.04162 8.10603 -0.005021 0.016795 -0.000491
4.23422 0.95024 8.03269 -0.004502 -0.001948 0.003794
3.65775 13.29707 7.47038 -0.008550 -0.001925 0.004343
7.18419 2.06600 9.79694 -0.003974 -0.002951 -0.003079
7.30242 3.43557 10.36635 0.002377 0.006355 0.006715
6.34231 4.24870 9.75619 -0.008981 -0.012295 -0.011357
5.65575 3.45120 8.71859 0.008206 0.013473 0.013238
6.13387 5.57818 10.10822 0.007139 0.004739 0.005000
7.00602 6.06115 11.07483 0.004559 0.003350 0.003238
7.98670 5.25606 11.65996 0.002750 0.017699 0.011133
8.16051 3.91250 11.35054 -0.010834 -0.000018 -0.002875
8.84098 6.11157 12.50940 0.012929 0.005132 0.004825
7.19855 7.45469 11.55620 -0.004526 0.008178 0.000963
9.26315 8.56730 12.49037 -0.030435 -0.011027 -0.004822
10.27155 8.50858 0.05441 0.008609 0.005757 -0.000816
11.26541 9.47748 0.07214 0.013269 0.010287 0.002677
11.23148 10.52733 12.56149 -0.002250 0.006008 -0.004697
10.18943 10.63177 11.64107 0.014781 0.011476 -0.008522
9.20626 9.64958 11.59784 0.006525 -0.003104 0.001609
12.58829 11.97355 0.39433 0.010607 -0.013341 -0.012122
0.45774 12.10177 0.76702 -0.011924 0.006148 0.016818
0.77856 12.49931 2.07062 0.000708 -0.002195 -0.016758
13.21867 12.80038 2.96150 -0.000461 -0.012088 -0.033042
11.88340 12.77815 2.53444 0.007443 0.006870 0.011669
11.56254 12.35045 1.26321 0.009511 -0.003288 -0.006880
12.56945 12.31172 5.25180 -0.014451 0.009014 0.023599
12.61902 13.02809 6.53094 0.001365 0.003699 -0.006820
0.20135 0.47887 6.46601 -0.001943 0.002857 0.025333
0.68509 0.53099 5.04311 0.008303 0.011942 0.009842
0.61842 1.17150 7.59962 -0.004993 -0.003110 -0.005555
13.31749 0.96728 8.74661 0.004992 0.001680 -0.022095
12.15313 0.20436 8.71969 0.006396 0.004715 0.001285
11.79097 12.88933 7.63282 0.009482 0.006466 -0.009358
11.45579 0.31153 10.01193 0.003435 -0.003207 -0.004083
0.04624 1.49373 10.15976 0.004979 -0.010442 -0.018509
11.92402 1.47321 12.16931 -0.012044 0.004753 0.003801
10.57359 1.48655 12.56559 0.016801 0.001774 -0.000191
10.20983 1.93220 0.43071 0.019825 -0.005517 -0.008827
11.18519 2.39718 1.31394 -0.009148 0.004631 0.008730
12.52982 2.36505 0.94103 -0.006548 -0.007200 -0.001728
12.90235 1.89219 13.09030 -0.005569 0.005083 0.014440
9.78815 3.38868 3.06233 0.012229 -0.008304 -0.005065
8.84423 4.02693 2.25076 0.003419 0.000476 -0.017849
7.77145 4.70616 2.83255 0.012433 -0.002989 -0.005075
7.63680 4.74972 4.21732 -0.016443 0.011467 0.035007
8.57597 4.09445 5.02681 -0.007535 0.008714 -0.001544
9.64225 3.41185 4.45667 0.006378 -0.002107 0.015898
5.40233 5.37851 5.37231 -0.019838 -0.013292 -0.004249
5.12770 6.52006 6.31832 -0.000984 -0.001911 -0.002512
6.23799 7.37363 6.30883 -0.000506 -0.004509 -0.000647
7.18127 6.88356 5.28149 0.005013 0.014100 -0.000523
6.38672 8.45172 7.17751 -0.014126 0.003694 0.007431
5.31762 8.65754 8.03772 -0.002785 0.008522 0.002868
4.16285 7.87377 7.99725 0.001913 -0.000230 -0.003574
4.03554 6.77195 7.14838 -0.004854 0.003204 -0.001013
3.16082 8.49839 8.90627 -0.000859 -0.006593 -0.006956
5.11898 9.75796 9.01103 0.009519 -0.015822 -0.017730
3.05731 10.78998 9.97449 0.004516 0.009563 0.004223
1.69494 10.94586 9.69781 -0.009225 0.002909 -0.001538
1.02584 12.11511 10.04826 -0.001301 -0.000618 0.000501
1.73003 13.19330 10.59136 -0.000164 0.010110 -0.002305
3.06032 12.99821 10.97701 -0.005776 0.000300 0.002254
3.71676 11.80025 10.69613 0.002183 0.008123 0.008313
1.49379 3.64496 10.00913 0.046204 -0.006343 0.010277
0.09508 3.06687 10.16376 -0.020350 0.017957 0.077034
12.56709 3.59127 9.17898 0.004586 0.001788 -0.017234
12.96424 4.30171 8.09765 -0.002805 0.008947 -0.020677
0.90209 4.52881 7.81867 -0.030105 -0.021191 -0.000366
1.85926 4.18399 8.70926 0.034834 0.016646 -0.014445
11.07246 5.85842 7.88531 0.012902 0.006338 0.003097
10.87098 6.99261 6.97973 0.008084 -0.005704 -0.010332
11.51663 6.71270 5.76614 -0.010650 0.003581 0.002483
12.30224 5.46617 5.94592 0.012918 -0.021523 -0.009266
11.39115 7.54302 4.65522 0.006385 -0.009815 -0.001005
10.63359 8.68819 4.87697 0.002493 -0.000225 -0.006064
10.11238 9.01662 6.13017 0.004348 -0.012560 0.011225
10.18980 8.17529 7.22773 -0.010031 0.001159 -0.007138
9.33495 10.26491 6.01028 0.000791 -0.017836 -0.004840
10.10024 9.67474 3.90285 -0.004800 -0.008336 0.017341
8.61443 11.69860 4.12864 0.034386 -0.001119 0.029886
7.81746 11.58633 2.98593 -0.006438 -0.001635 0.002818
7.02393 12.65965 2.58106 -0.017278 -0.017825 -0.022985
7.03132 0.37471 3.32940 -0.005124 0.013082 -0.006065
7.87613 0.50011 4.43726 0.002789 0.007146 0.016065
8.66914 12.90846 4.83209 -0.007991 0.005552 -0.003087
5.58172 1.73240 1.93662 -0.011887 0.002791 -0.000935
4.39273 2.46060 2.04272 0.022149 -0.005071 -0.008035
3.74955 2.87233 0.87792 0.019499 -0.008612 0.017187
4.27355 2.54981 13.02582 0.002493 -0.010587 -0.001424
5.45817 1.81699 12.94444 -0.034994 0.022209 -0.007882
6.13305 1.41520 0.69270 -0.003139 0.009621 0.011108
12.04848 6.88208 10.89841 -0.002810 -0.010080 0.001929
3.41136 8.48348 1.82238 0.002062 -0.001735 0.012301
6.19100 2.15278 8.78639 -0.001072 0.012837 0.007790
8.40016 7.44792 12.30860 0.001448 -0.000720 -0.005507
13.40078 13.01050 4.35811 0.003647 -0.003132 0.012919
12.28040 1.05475 10.85583 0.012878 -0.000401 -0.007726
6.71158 5.63206 4.86425 -0.007859 -0.010277 0.001943
3.76177 9.66471 9.44571 -0.000318 -0.006448 -0.004028
12.04377 5.02659 7.28972 -0.014067 0.016721 -0.005805
9.30960 10.58170 4.64862 0.008024 -0.010984 0.002784
3.78209 11.09736 6.69762 -0.008101 0.001114 0.000362
12.16621 4.86566 12.05543 0.009214 0.013997 0.004622
12.52393 8.97693 10.00820 0.001516 0.006645 -0.002312
3.10492 6.23817 2.43720 0.004798 -0.010390 0.007802
3.32835 10.48481 0.59508 -0.002239 0.003501 -0.011949
12.26186 11.47093 12.54487 -0.007827 -0.007618 0.005597
7.76306 1.05005 10.14095 0.000428 0.004307 0.004140
4.79580 3.82625 7.93310 0.003792 -0.004534 -0.006722
9.76611 5.75292 13.22033 -0.011097 0.001088 0.008533
6.48687 8.42476 11.34094 0.005466 -0.013717 0.004457
10.94021 2.77681 2.62439 -0.017269 0.003108 -0.008487
11.96174 11.27725 5.01092 -0.000144 -0.003232 -0.008577
1.51287 1.26895 4.54082 0.010463 0.004398 -0.005913
10.34551 13.32048 10.26055 -0.013838 -0.000806 -0.001959
2.25948 3.72249 10.97733 -0.044859 -0.005875 -0.029174
1.23032 1.01103 10.79878 0.006964 -0.006026 -0.004686
4.70437 4.42809 5.08464 0.003487 0.020171 0.008781
8.17922 7.43824 4.84168 -0.009040 0.005469 0.008331
2.02111 8.09865 9.11494 -0.001853 0.003107 0.004324
5.93035 10.60041 9.34712 -0.000578 0.003853 0.005220
6.20218 1.44599 3.13998 0.004900 0.006114 -0.004166
10.51438 5.64364 8.95985 -0.006337 -0.001457 0.019322
13.05215 4.90787 5.16384 -0.018634 0.012297 0.033952
8.77845 10.87895 6.91714 -0.007340 0.012976 0.015669
10.24131 9.69804 2.69569 0.007569 0.002817 -0.050548
1.34266 9.90873 11.85321 0.004243 0.000152 -0.007517
1.04284 5.26241 0.46973 0.004779 0.002604 0.001367
5.23860 10.35565 2.39885 0.003404 -0.000782 -0.007129
5.38502 11.62711 4.52838 0.011769 -0.001272 0.000200
2.20918 9.22076 6.16801 -0.007092 -0.007234 0.005456
2.07178 7.93684 4.04178 0.008007 0.010564 -0.009120
6.49352 11.56302 6.67491 0.000713 0.001717 0.001302
7.52058 0.08927 7.67204 -0.006372 -0.004490 -0.000217
3.61184 1.73561 8.45546 0.010207 -0.004748 -0.000097
2.58011 13.15377 7.46558 0.009847 0.004774 0.000988
5.37250 6.19656 9.63601 -0.002302 -0.000684 -0.005863
8.93960 3.30561 11.81128 0.005558 -0.002505 0.008590
10.29378 7.70259 0.78003 0.001077 0.012593 -0.007405
12.04480 9.43432 0.83181 -0.004749 0.007662 -0.010280
10.14323 11.48046 10.96127 0.004959 -0.012246 -0.004390
8.39871 9.73724 10.87210 0.002829 -0.001933 -0.004325
1.25119 11.83732 0.06904 0.021004 0.003381 -0.001191
1.82121 12.53045 2.38926 -0.009918 -0.002907 0.002284
11.08705 13.07136 3.21870 0.014167 -0.004705 -0.005333
10.52280 12.27774 0.94751 0.006755 0.008224 -0.001294
1.48198 1.83447 7.57082 -0.002490 -0.008000 -0.006230
10.92825 12.22206 7.66465 -0.006650 -0.007951 -0.004259
9.80739 1.11420 11.88809 0.002177 -0.001184 -0.000891
9.16270 1.89466 0.72860 -0.000998 -0.007273 0.000260
13.28425 2.68743 1.66004 0.021120 -0.007076 -0.003882
0.48998 1.85145 12.83666 -0.012896 -0.002738 -0.012365
8.98259 4.06217 1.17354 0.004305 0.000078 0.008842
7.05586 5.23908 2.20391 0.011329 -0.010231 0.007747
8.47879 4.14676 6.11377 -0.008344 0.003634 -0.005975
10.39241 2.91087 5.07195 -0.026238 0.015431 -0.008182
7.26062 9.10280 7.18655 -0.002754 -0.001756 0.000432
3.14000 6.15499 7.12903 -0.004326 0.000500 0.002516
1.12052 10.14588 9.23830 -0.003678 -0.007990 -0.001014
13.42755 12.13952 9.88541 0.007055 -0.002952 0.002279
3.58918 0.33262 11.48825 -0.001407 -0.011956 0.002580
4.75683 11.68238 10.98785 -0.007303 -0.009064 0.000017
13.23784 3.36585 11.17635 0.004028 -0.008491 -0.039582
11.51093 3.42054 9.38450 0.013970 0.006544 -0.005259
1.17278 5.00768 6.87786 0.003585 0.001177 -0.018083
2.91198 4.39987 8.52847 -0.016427 -0.006024 0.001452
11.82251 7.29669 3.68420 -0.003514 0.004045 0.006256
9.73852 8.41747 8.19023 0.001587 -0.007570 0.004159
7.79340 10.64828 2.43044 -0.002173 0.021664 0.018641
6.36513 12.54641 1.72134 0.000834 0.006546 0.002488
7.86679 1.43616 4.99235 -0.002660 -0.004925 -0.012479
9.30599 12.99925 5.71000 -0.008419 0.003332 -0.002464
4.00689 2.70916 3.03228 0.001750 0.003685 0.004781
2.83162 3.45775 0.95603 0.011291 -0.009753 -0.000802
5.87339 1.53976 11.97570 0.004712 -0.010099 -0.003443
7.07102 0.86616 0.61331 -0.020370 0.007583 0.006451
11.26290 6.62974 10.29098 -0.009174 -0.006842 -0.006795
3.75193 2.87327 12.12680 0.015085 -0.007997 0.010718
-----------------------------------------------------------------------------------
total drift: -0.030215 -0.027451 0.017461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4326105638 eV
energy without entropy= -1428.4795146146 energy(sigma->0) = -1428.44824525
d Force = 0.1401412E-03[-0.182E-04, 0.299E-03] d Energy = 0.1649820E-03-0.248E-04
d Force = 0.2366280E+01[ 0.237E+01, 0.237E+01] d Ewald = 0.2366281E+01-0.485E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.4610127E-03 (-0.8208291E-02)
number of electron 692.0000051 magnetization
augmentation part 29.5170678 magnetization
free energy = -0.142843307180E+04 energy without entropy= -0.142848005706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.1336932E-03 (-0.1803834E-03)
number of electron 692.0000051 magnetization
augmentation part 29.5171639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
0.9371
free energy = -0.142843320550E+04 energy without entropy= -0.142848016563E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1452219E-04 (-0.5313228E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5171765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
0.9552 1.9460
free energy = -0.142843319097E+04 energy without entropy= -0.142848020593E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.1750625E-05 (-0.3741723E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5171765 magnetization
free energy = -0.142843318922E+04 energy without entropy= -0.142848016978E+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 -57.1070 2 -55.1922 3 -55.2111 4 -57.1282 5 -55.0505
6 -55.2576 7 -55.2738 8 -55.1586 9 -57.1946 10 -57.2179
11 -55.3140 12 -54.3957 13 -54.2771 14 -55.8269 15 -54.3322
16 -54.4498 17 -55.6375 18 -54.2192 19 -54.3163 20 -55.3621
21 -54.3716 22 -54.2090 23 -57.3834 24 -55.4913 25 -55.4864
26 -57.4234 27 -55.3892 28 -55.4965 29 -55.4618 30 -55.3113
31 -57.3570 32 -57.4063 33 -55.2735 34 -54.0785 35 -54.0317
36 -55.3848 37 -53.8350 38 -54.0991 39 -55.5287 40 -54.0965
41 -54.2651 42 -55.2105 43 -54.2294 44 -54.0852 45 -57.2656
46 -55.2936 47 -55.3725 48 -57.2560 49 -55.2406 50 -55.4433
51 -55.2144 52 -55.1624 53 -56.9049 54 -57.4536 55 -55.3349
56 -54.1660 57 -54.2538 58 -55.6571 59 -54.1374 60 -54.2360
61 -55.9388 62 -54.3467 63 -54.5235 64 -55.3627 65 -54.6311
66 -54.4751 67 -57.1727 68 -55.3513 69 -55.3556 70 -57.2420
71 -55.1969 72 -55.2987 73 -55.3443 74 -55.2743 75 -57.2871
76 -57.1364 77 -55.2755 78 -54.1382 79 -54.1893 80 -55.7144
81 -54.0974 82 -54.1517 83 -56.4115 84 -54.9853 85 -54.9831
86 -56.0010 87 -55.1427 88 -54.5796 89 -57.8254 90 -55.5580
91 -55.5638 92 -57.6762 93 -55.3694 94 -55.3963 95 -55.3801
96 -55.3620 97 -57.3086 98 -57.2456 99 -55.3992 100 -54.5017
101 -54.3827 102 -55.8134 103 -54.2681 104 -54.4764 105 -55.4078
106 -53.7350 107 -53.8000 108 -53.5960 109 -53.9302 110 -53.9984
111 -70.2348 112 -70.5690 113 -70.8688 114 -70.8259 115 -70.6471
116 -70.5313 117 -70.5536 118 -70.6587 119 -71.1389 120 -70.7568
121 -77.2288 122 -75.8018 123 -75.7721 124 -75.8969 125 -75.9577
126 -76.8117 127 -76.0584 128 -76.1481 129 -76.1032 130 -76.1133
131 -77.2704 132 -76.0460 133 -75.8925 134 -75.4908 135 -75.7202
136 -77.1584 137 -75.8041 138 -75.9778 139 -75.9749 140 -75.8458
141 -77.0713 142 -76.6502 143 -76.4012 144 -76.0224 145 -75.9367
146 -37.9152 147 -38.0621 148 -37.5810 149 -37.5930 150 -37.7157
151 -37.7275 152 -37.4449 153 -37.4661 154 -37.7112 155 -37.6141
156 -38.3688 157 -38.1772 158 -37.2398 159 -37.3714 160 -36.9135
161 -37.2381 162 -37.2957 163 -37.3800 164 -37.5363 165 -37.3963
166 -38.2483 167 -38.0846 168 -37.2088 169 -37.6815 170 -37.3711
171 -37.3996 172 -37.5866 173 -37.6876 174 -37.9975 175 -37.8340
176 -38.1385 177 -38.2281 178 -37.2383 179 -37.6407 180 -37.3306
181 -37.1645 182 -37.8268 183 -38.0639 184 -38.1452 185 -37.7034
186 -38.2869 187 -38.3228 188 -37.6590 189 -37.6980 190 -37.5587
191 -37.7752 192 -36.8271 193 -36.9916 194 -37.2924 195 -37.5256
196 -39.8251 197 -36.7613
E-fermi : -0.3355 XC(G=0): -7.3937 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9423 2.00000
2 -22.6452 2.00000
3 -22.6364 2.00000
4 -22.6076 2.00000
5 -22.5872 2.00000
6 -22.5353 2.00000
7 -22.5022 2.00000
8 -22.4914 2.00000
9 -22.4175 2.00000
10 -22.3992 2.00000
11 -22.3586 2.00000
12 -22.3538 2.00000
13 -22.3126 2.00000
14 -22.2434 2.00000
15 -22.1843 2.00000
16 -22.0615 2.00000
17 -22.0442 2.00000
18 -21.9323 2.00000
19 -21.8817 2.00000
20 -21.8486 2.00000
21 -21.8422 2.00000
22 -21.8138 2.00000
23 -21.7595 2.00000
24 -21.6981 2.00000
25 -21.4590 2.00000
26 -20.2296 2.00000
27 -19.9165 2.00000
28 -19.8484 2.00000
29 -19.8359 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 904.81754 904.81754 904.81754
Ewald -3821.95957 31.62616 -3061.33648 -203.39425 2235.52437 1093.32122
Hartree 5976.12470 9607.49069 6466.10559 -326.01677 1136.91308 193.90983
E(xc) -2772.84442 -2774.80063 -2772.71059 0.99666 5.75850 4.83633
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n-local -1260.31571 -1259.11825 -1258.24191 -8.12432 -0.14694 -5.02697
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Kinetic 11609.87638 11706.95439 11668.28439 -18.25630 -79.34169 -75.04060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7224316 -13.9017532 -15.8784982 1.4401696 -0.6523996 3.8134711
in kB -12.3331913 -9.1576236 -10.4597822 0.9486955 -0.4297609 2.5120812
external PRESSURE = -10.6501990 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.289E+02 -.353E+02 -.110E+02 -.322E+02 0.395E+02 0.133E+02 0.334E+01 -.424E+01 -.224E+01 -.900E-04 0.187E-04 0.824E-05
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0.398E+02 -.226E+02 0.255E+01 -.439E+02 0.259E+02 -.511E+01 0.415E+01 -.335E+01 0.256E+01 -.671E-04 -.192E-03 0.134E-03
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0.327E+02 -.249E+02 0.334E+02 -.330E+02 0.296E+02 -.371E+02 0.291E+00 -.469E+01 0.371E+01 -.186E-03 0.185E-03 -.342E-03
0.405E+02 -.272E+02 0.343E+02 -.450E+02 0.278E+02 -.382E+02 0.441E+01 -.579E+00 0.389E+01 -.315E-03 0.510E-05 -.234E-03
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0.480E+02 0.326E+02 -.595E+01 -.527E+02 -.362E+02 0.617E+01 0.469E+01 0.362E+01 -.232E+00 -.196E-03 0.864E-04 -.166E-05
0.657E+02 0.177E+02 0.125E+02 -.698E+02 -.198E+02 -.163E+02 0.417E+01 0.217E+01 0.376E+01 -.640E-03 0.407E-04 -.115E-03
0.653E+02 0.125E+02 -.857E+01 -.708E+02 -.127E+02 0.101E+02 0.557E+01 0.227E+00 -.157E+01 -.831E-03 -.557E-04 0.179E-03
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0.110E+02 -.697E+01 0.421E+02 -.102E+02 0.726E+01 -.480E+02 -.804E+00 -.292E+00 0.588E+01 -.519E-03 -.134E-03 -.368E-03
0.482E+02 -.336E+02 0.471E+02 -.520E+02 0.364E+02 -.504E+02 0.383E+01 -.281E+01 0.333E+01 -.694E-03 -.340E-03 -.340E-03
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0.556E+02 0.319E+02 0.183E+02 -.604E+02 -.353E+02 -.184E+02 0.486E+01 0.338E+01 0.113E+00 0.266E-03 -.879E-04 -.198E-03
0.413E+02 0.309E+02 0.391E+02 -.446E+02 -.354E+02 -.415E+02 0.323E+01 0.444E+01 0.245E+01 0.327E-04 -.530E-04 -.162E-03
0.475E+02 0.295E+02 0.119E+02 -.534E+02 -.296E+02 -.127E+02 0.589E+01 0.282E-01 0.846E+00 0.106E-03 0.419E-04 -.211E-03
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0.244E+02 -.177E+02 -.564E+02 -.268E+02 0.190E+02 0.617E+02 0.241E+01 -.137E+01 -.522E+01 -.195E-03 0.232E-03 -.174E-03
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0.381E+02 0.214E+02 0.611E+02 -.417E+02 -.221E+02 -.657E+02 0.355E+01 0.619E+00 0.462E+01 -.361E-03 0.950E-03 0.244E-03
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0.378E+02 -.158E+02 -.444E+02 -.399E+02 0.171E+02 0.497E+02 0.208E+01 -.137E+01 -.535E+01 0.102E-02 -.645E-03 -.814E-03
0.437E+02 -.294E+02 -.180E+02 -.485E+02 0.325E+02 0.185E+02 0.482E+01 -.311E+01 -.433E+00 0.642E-03 -.417E-03 -.623E-04
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0.564E+02 0.249E+01 0.318E+02 -.620E+02 -.434E+01 -.361E+02 0.561E+01 0.185E+01 0.430E+01 0.438E-05 -.211E-03 0.156E-03
0.901E+01 -.179E+02 0.174E+02 -.119E+02 0.197E+02 -.223E+02 0.292E+01 -.182E+01 0.484E+01 0.747E-03 -.418E-03 0.102E-02
-----------------------------------------------------------------------------------------------
0.841E+01 0.505E+01 0.599E+02 -.439E-12 -.284E-13 -.899E-12 -.843E+01 -.508E+01 -.599E+02 -.678E-02 -.855E-02 0.399E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59093 5.98747 11.81108 0.016899 0.004757 0.012077
0.29116 6.68365 12.40374 0.006940 -0.004927 0.005749
0.37760 7.95808 11.82534 0.003540 -0.004500 0.000209
12.76509 8.07424 10.79771 0.007140 0.006227 -0.000946
1.30544 8.89936 12.25667 -0.009519 -0.005159 -0.002182
2.12654 8.48091 13.29673 -0.009203 -0.002506 0.000739
2.05423 7.19694 0.45296 -0.012416 -0.000111 0.002962
1.13912 6.24774 0.01353 -0.005676 -0.003541 0.001843
2.90797 7.16602 1.66768 -0.003035 -0.005665 0.009840
3.02429 9.31029 0.73176 0.003051 -0.004719 0.003879
3.66726 9.06196 3.09648 -0.001533 -0.008218 -0.007741
4.60026 10.08751 3.23771 -0.006324 -0.007078 -0.008112
4.67993 10.80369 4.43275 -0.007027 -0.008570 -0.006892
3.82187 10.46960 5.47817 -0.001979 0.012621 0.007671
2.89116 9.43188 5.34416 -0.002508 0.003665 0.005680
2.81363 8.72718 4.15736 0.006187 0.010352 -0.002719
4.46411 12.27203 6.99028 0.007982 0.007292 -0.002145
5.85251 12.37192 7.01777 0.002444 -0.002101 0.003239
6.43683 0.03224 7.58435 -0.005116 -0.004344 0.009836
5.62725 1.04187 8.10623 -0.001913 0.007598 -0.004801
4.23426 0.95034 8.03285 -0.001583 -0.001636 0.003866
3.65770 13.29715 7.47067 0.004821 -0.002885 0.001841
7.18424 2.06603 9.79710 -0.005652 0.006698 -0.001781
7.30258 3.43576 10.36661 -0.002926 0.000514 -0.000289
6.34249 4.24878 9.75621 -0.006495 -0.000385 -0.003548
5.65607 3.45148 8.71879 0.000372 0.011695 0.002942
6.13404 5.57843 10.10829 0.005371 -0.002714 0.000544
7.00602 6.06134 11.07498 0.003805 0.004672 0.003824
7.98653 5.25632 11.66025 0.006856 0.008814 0.010304
8.16044 3.91261 11.35080 -0.006261 0.005661 0.003671
8.84090 6.11178 12.50964 0.006125 0.006241 0.002307
7.19849 7.45489 11.55634 0.001349 -0.002456 0.001643
9.26287 8.56737 12.49022 -0.012453 -0.002197 0.004221
10.27170 8.50888 0.05429 0.004898 0.009347 -0.007187
11.26576 9.47776 0.07174 0.000476 0.007095 -0.005726
11.23159 10.52750 12.56080 0.000547 0.002786 -0.001268
10.18973 10.63182 11.64024 0.007334 -0.001762 -0.003581
9.20634 9.64953 11.59749 0.007740 -0.000234 -0.000842
12.58871 11.97334 0.39352 0.002332 -0.009210 -0.006980
0.45796 12.10169 0.76648 0.002853 -0.000657 -0.002110
0.77907 12.49902 2.06979 -0.002435 -0.000896 -0.009602
13.21915 12.80009 2.96062 0.002072 -0.006874 -0.006034
11.88392 12.77809 2.53387 0.004914 0.002692 -0.002618
11.56309 12.35046 1.26245 0.004839 -0.002309 -0.002738
12.56956 12.31174 5.25174 -0.008240 0.005369 0.007788
12.61926 13.02810 6.53067 -0.004424 0.002427 0.000752
0.20150 0.47883 6.46606 0.002544 0.002489 0.008232
0.68539 0.53105 5.04294 0.007040 0.008712 0.008774
0.61863 1.17140 7.59944 -0.004494 -0.001335 -0.001781
13.31761 0.96723 8.74626 0.005493 0.006207 -0.009234
12.15330 0.20438 8.71950 0.000919 0.000465 -0.002052
11.79117 12.88930 7.63252 0.006402 0.005525 -0.005148
11.45578 0.31164 10.01171 0.001434 -0.001279 0.003586
0.04633 1.49365 10.15962 0.004248 -0.000213 -0.013765
11.92401 1.47342 12.16960 -0.001501 0.001546 -0.006072
10.57377 1.48659 12.56591 0.009939 -0.000310 -0.002308
10.21014 1.93205 0.43105 0.004565 -0.002153 0.001941
11.18519 2.39719 1.31447 -0.005068 0.002833 0.006080
12.52984 2.36485 0.94133 -0.003075 0.000027 0.014288
12.90241 1.89223 13.09079 -0.008242 -0.000021 0.003760
9.78825 3.38867 3.06283 0.001520 -0.001638 0.000800
8.84431 4.02696 2.25076 0.008908 -0.004700 0.002949
7.77147 4.70607 2.83245 0.010272 -0.002362 0.009601
7.63636 4.74988 4.21766 -0.005690 0.002501 0.008642
8.57550 4.09464 5.02713 -0.003411 0.006450 -0.004956
9.64217 3.41197 4.45745 -0.010583 0.009546 -0.006293
5.40180 5.37857 5.37218 -0.004970 0.006354 0.000482
5.12734 6.52020 6.31829 -0.001562 -0.003839 -0.003708
6.23768 7.37367 6.30881 -0.002607 -0.001776 0.001655
7.18088 6.88378 5.28145 0.002477 0.005306 -0.002468
6.38641 8.45177 7.17760 -0.011376 0.000467 0.003670
5.31739 8.65749 8.03783 -0.001192 0.006649 0.000060
4.16267 7.87370 7.99725 -0.003747 -0.000394 -0.000911
4.03512 6.77197 7.14838 0.000512 0.004590 -0.003085
3.16065 8.49821 8.90631 -0.004319 -0.001836 -0.002564
5.11891 9.75776 9.01099 0.005732 -0.006958 -0.009690
3.05726 10.79008 9.97477 -0.001633 0.005301 0.000020
1.69472 10.94590 9.69786 -0.001254 0.002415 0.000594
1.02570 12.11514 10.04838 0.001578 0.001860 0.000964
1.72997 13.19341 10.59152 -0.000550 0.002323 -0.003964
3.06017 12.99819 10.97732 -0.006549 -0.000911 0.001137
3.71669 11.80031 10.69652 -0.004092 0.003019 0.004265
1.49421 3.64488 10.00914 0.007643 -0.003964 -0.031496
0.09493 3.06717 10.16451 -0.005304 0.004733 0.025424
12.56709 3.59121 9.17888 0.005734 0.000672 -0.007632
12.96405 4.30146 8.09737 -0.008742 0.005469 -0.015833
0.90164 4.52822 7.81862 -0.000385 -0.007976 -0.014782
1.85963 4.18401 8.70894 0.000153 0.006298 -0.011732
11.07251 5.85824 7.88497 0.003744 0.003838 0.011905
10.87098 6.99236 6.97938 0.002093 -0.001505 -0.000665
11.51650 6.71261 5.76595 -0.004287 -0.004086 0.000065
12.30224 5.46583 5.94568 -0.009587 -0.001486 0.005811
11.39114 7.54289 4.65515 0.001962 -0.001808 -0.003050
10.63352 8.68809 4.87708 0.001421 0.000244 -0.003497
10.11241 9.01644 6.13052 0.001002 -0.003166 -0.004093
10.18974 8.17509 7.22774 -0.007701 -0.005446 -0.000572
9.33484 10.26481 6.01037 -0.004123 -0.011097 0.013863
10.10013 9.67479 3.90322 0.001300 -0.008244 -0.020327
8.61461 11.69874 4.12922 0.015314 0.004507 0.007675
7.81723 11.58646 2.98620 0.000922 0.002030 0.013686
7.02367 12.65967 2.58101 -0.005606 -0.003526 0.000528
7.03133 0.37511 3.32958 -0.000205 -0.000566 -0.007754
7.87624 0.50050 4.43769 -0.006473 -0.002670 -0.002929
8.66906 12.90878 4.83236 -0.001992 -0.001901 0.000044
5.58163 1.73259 1.93656 0.002971 -0.004593 0.003397
4.39304 2.46069 2.04270 0.006805 0.002862 0.004688
3.74964 2.87232 0.87829 0.018420 -0.007728 -0.001807
4.27335 2.54970 13.02584 -0.005020 -0.004974 0.006593
5.45770 1.81707 12.94434 -0.016610 0.010576 -0.006583
6.13289 1.41538 0.69282 -0.007734 0.010629 -0.003106
12.04816 6.88179 10.89864 0.002500 -0.006937 0.004819
3.41122 8.48335 1.82244 -0.000072 -0.001230 0.006372
6.19112 2.15305 8.78648 0.001111 0.008331 0.008521
8.40005 7.44816 12.30878 -0.001092 -0.004671 -0.005528
13.40106 13.01050 4.35787 0.002559 -0.004208 0.002486
12.28049 1.05500 10.85577 0.005835 -0.005390 -0.005670
6.71120 5.63206 4.86394 -0.015703 0.003461 0.011495
3.76158 9.66464 9.44582 0.002579 -0.006647 -0.005329
12.04345 5.02641 7.28938 -0.004120 0.007036 -0.001573
9.30947 10.58173 4.64883 0.012345 -0.015007 0.007813
3.78185 11.09753 6.69765 -0.005820 0.004474 0.002011
12.16600 4.86559 12.05574 0.001696 -0.005642 0.010173
12.52409 8.97660 10.00813 0.003409 0.002313 0.001958
3.10503 6.23796 2.43702 0.001793 -0.004258 0.001661
3.32873 10.48449 0.59479 -0.001334 0.004412 -0.012169
12.26202 11.47093 12.54417 -0.003549 -0.005449 0.000968
7.76296 1.05017 10.14126 0.002267 -0.001457 0.005169
4.79612 3.82649 7.93311 0.008231 -0.004524 -0.001708
9.76583 5.75304 13.22062 -0.005041 0.000262 0.012393
6.48691 8.42475 11.34093 -0.002731 -0.001344 0.002387
10.94016 2.77688 2.62494 -0.010445 -0.000525 -0.010757
11.96224 11.27707 5.01051 0.000159 0.000838 -0.004365
1.51331 1.26885 4.54061 0.008775 0.003406 -0.003201
10.34537 13.32076 10.26047 -0.005971 0.002517 -0.005094
2.25917 3.72261 10.97677 -0.003533 -0.002228 0.018065
1.23039 1.01100 10.79878 0.004046 -0.001367 -0.004784
4.70389 4.42848 5.08472 -0.012079 -0.000279 0.002044
8.17884 7.43842 4.84181 -0.005966 0.007794 0.006429
2.02093 8.09849 9.11517 0.000383 0.002466 0.002898
5.93022 10.60031 9.34721 -0.003176 -0.000864 0.002565
6.20245 1.44635 3.13990 0.002467 0.009582 -0.002962
10.51429 5.64322 8.95955 -0.002103 0.001748 0.010388
13.05196 4.90775 5.16397 0.001684 -0.003642 0.011001
8.77837 10.87911 6.91743 0.001039 0.002530 0.001100
10.24145 9.69826 2.69560 0.002723 0.002346 -0.011410
1.34281 9.90859 11.85310 0.003440 -0.004912 -0.006008
1.04271 5.26212 0.46976 0.005572 0.002185 0.002851
5.23912 10.35560 2.39902 -0.003246 -0.004283 -0.001528
5.38534 11.62710 4.52840 0.002834 -0.011573 -0.000845
2.20880 9.22072 6.16793 -0.001133 -0.004298 0.000730
2.07185 7.93703 4.04179 0.005470 0.008457 -0.008962
6.49353 11.56300 6.67528 0.003873 -0.002229 -0.000496
7.52067 0.08918 7.67212 -0.008545 -0.004363 0.000294
3.61205 1.73583 8.45544 0.007592 -0.002884 0.001234
2.58028 13.15406 7.46594 0.001787 0.002781 0.000566
5.37272 6.19679 9.63593 -0.001742 -0.000925 -0.005349
8.93954 3.30563 11.81168 0.002967 -0.000039 0.007230
10.29388 7.70308 0.78012 0.001311 0.012299 -0.007190
12.04524 9.43466 0.83112 -0.001941 0.007702 -0.006818
10.14338 11.48009 10.96020 0.005393 -0.007700 -0.007459
8.39868 9.73701 10.87180 0.004259 -0.001040 -0.004148
1.25172 11.83735 0.06836 0.014043 0.005137 0.003977
1.82166 12.53008 2.38811 -0.005693 -0.002361 0.004602
11.08735 13.07133 3.21770 0.013450 -0.003524 -0.001308
10.52320 12.27806 0.94674 0.010718 0.008205 -0.000212
1.48216 1.83428 7.57071 -0.000534 -0.006271 -0.006539
10.92834 12.22192 7.66428 -0.002980 -0.004841 -0.004203
9.80716 1.11421 11.88882 0.005121 -0.000740 -0.001969
9.16273 1.89455 0.72912 0.008300 -0.007662 -0.003387
13.28458 2.68725 1.66029 0.016137 -0.008949 -0.006922
0.49003 1.85129 12.83731 -0.011793 -0.002287 -0.013379
8.98307 4.06202 1.17382 0.004290 0.000804 0.001049
7.05589 5.23873 2.20362 0.010433 -0.009031 0.007902
8.47794 4.14707 6.11393 -0.007806 0.003591 -0.001075
10.39185 2.91138 5.07280 -0.015584 0.008121 0.000095
7.26038 9.10275 7.18662 -0.002943 -0.001283 0.000687
3.13965 6.15503 7.12899 -0.006245 -0.000235 0.002726
1.12033 10.14591 9.23821 -0.002464 -0.006705 0.000058
13.42748 12.13960 9.88536 0.005524 -0.002346 0.002542
3.58904 0.33243 11.48853 0.000135 -0.008183 0.004716
4.75657 11.68223 10.98825 -0.002267 -0.008676 0.001815
13.23798 3.36585 11.17607 -0.004421 -0.001197 -0.012537
11.51106 3.42056 9.38466 0.010253 0.006730 -0.005508
1.17274 5.00738 6.87744 -0.002642 -0.006483 -0.003713
2.91192 4.39970 8.52821 -0.002880 -0.001768 -0.003264
11.82239 7.29679 3.68408 -0.002780 0.003282 0.005022
9.73863 8.41722 8.19043 0.002652 -0.008950 0.001708
7.79326 10.64844 2.43069 -0.001852 0.020370 0.018994
6.36499 12.54675 1.72155 -0.004795 0.004295 -0.005521
7.86703 1.43631 4.99246 -0.002750 0.005354 -0.005947
9.30609 12.99940 5.71010 -0.007878 0.004895 -0.000074
4.00693 2.70948 3.03220 0.004532 0.002328 0.003250
2.83181 3.45783 0.95607 0.009684 -0.008861 0.001945
5.87324 1.53948 11.97555 0.000227 -0.007299 0.003563
7.07075 0.86627 0.61314 -0.019462 0.007472 0.007280
11.26259 6.62942 10.29118 -0.008151 -0.006265 -0.006542
3.75177 2.87313 12.12691 0.012118 -0.006538 0.008993
-----------------------------------------------------------------------------------
total drift: -0.019803 -0.039038 0.009047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4331892237 eV
energy without entropy= -1428.4801697774 energy(sigma->0) = -1428.44884941
d Force = 0.5460544E-03[ 0.307E-03, 0.785E-03] d Energy = 0.5786598E-03-0.326E-04
d Force = 0.1039526E+01[ 0.104E+01, 0.104E+01] d Ewald = 0.1039527E+01-0.730E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000579 1 .order -0.000546 -0.000785 -0.000307
(g-gl).g = 0.205E-02 g.g = 0.340E-02 gl.gl = 0.410E-02
g(Force) = 0.340E-02 g(Stress)= 0.000E+00 ortho =-0.100E-03
gamma = 0.50065
trial = 0.23396
opt step = 0.38459 (harmonic = 0.38459) maximal distance =0.00138985
next E = -1428.433256 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.6477710E-04 (-0.3404180E-02)
number of electron 692.0000051 magnetization
augmentation part 29.5171790 magnetization
free energy = -0.142843325575E+04 energy without entropy= -0.142848029948E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.5594067E-04 (-0.7545926E-04)
number of electron 692.0000051 magnetization
augmentation part 29.5172444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
0.9431
free energy = -0.142843331169E+04 energy without entropy= -0.142848034155E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) : 0.6172937E-05 (-0.2000054E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5172444 magnetization
free energy = -0.142843330552E+04 energy without entropy= -0.142848037436E+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 -57.1076 2 -55.1924 3 -55.2111 4 -57.1274 5 -55.0504
6 -55.2578 7 -55.2742 8 -55.1592 9 -57.1944 10 -57.2177
11 -55.3143 12 -54.3957 13 -54.2768 14 -55.8269 15 -54.3323
16 -54.4495 17 -55.6373 18 -54.2191 19 -54.3161 20 -55.3617
21 -54.3714 22 -54.2087 23 -57.3836 24 -55.4915 25 -55.4866
26 -57.4233 27 -55.3893 28 -55.4965 29 -55.4619 30 -55.3114
31 -57.3574 32 -57.4070 33 -55.2730 34 -54.0780 35 -54.0310
36 -55.3846 37 -53.8352 38 -54.0990 39 -55.5285 40 -54.0972
41 -54.2656 42 -55.2106 43 -54.2287 44 -54.0845 45 -57.2652
46 -55.2938 47 -55.3728 48 -57.2556 49 -55.2409 50 -55.4437
51 -55.2146 52 -55.1626 53 -56.9043 54 -57.4530 55 -55.3349
56 -54.1659 57 -54.2538 58 -55.6574 59 -54.1380 60 -54.2361
61 -55.9390 62 -54.3461 63 -54.5228 64 -55.3617 65 -54.6309
66 -54.4749 67 -57.1733 68 -55.3516 69 -55.3557 70 -57.2416
71 -55.1967 72 -55.2988 73 -55.3446 74 -55.2747 75 -57.2867
76 -57.1357 77 -55.2748 78 -54.1379 79 -54.1891 80 -55.7143
81 -54.0972 82 -54.1515 83 -56.4122 84 -54.9845 85 -54.9832
86 -56.0017 87 -55.1423 88 -54.5791 89 -57.8250 90 -55.5579
91 -55.5638 92 -57.6775 93 -55.3693 94 -55.3964 95 -55.3801
96 -55.3619 97 -57.3082 98 -57.2444 99 -55.3988 100 -54.5010
101 -54.3822 102 -55.8139 103 -54.2683 104 -54.4764 105 -55.4092
106 -53.7361 107 -53.8006 108 -53.5971 109 -53.9307 110 -53.9986
111 -70.2334 112 -70.5689 113 -70.8690 114 -70.8264 115 -70.6445
116 -70.5294 117 -70.5523 118 -70.6571 119 -71.1400 120 -70.7586
121 -77.2289 122 -75.8035 123 -75.7711 124 -75.8963 125 -75.9573
126 -76.8145 127 -76.0589 128 -76.1468 129 -76.1036 130 -76.1144
131 -77.2731 132 -76.0452 133 -75.8926 134 -75.4903 135 -75.7219
136 -77.1590 137 -75.8057 138 -75.9774 139 -75.9751 140 -75.8449
141 -77.0737 142 -76.6486 143 -76.4034 144 -76.0219 145 -75.9341
146 -37.9140 147 -38.0631 148 -37.5794 149 -37.5903 150 -37.7142
151 -37.7280 152 -37.4458 153 -37.4655 154 -37.7117 155 -37.6156
156 -38.3687 157 -38.1767 158 -37.2393 159 -37.3722 160 -36.9155
161 -37.2381 162 -37.2947 163 -37.3815 164 -37.5360 165 -37.3950
166 -38.2491 167 -38.0838 168 -37.2083 169 -37.6795 170 -37.3704
171 -37.4000 172 -37.5879 173 -37.6872 174 -37.9983 175 -37.8372
176 -38.1381 177 -38.2290 178 -37.2378 179 -37.6409 180 -37.3312
181 -37.1653 182 -37.8329 183 -38.0639 184 -38.1410 185 -37.7068
186 -38.2873 187 -38.3222 188 -37.6584 189 -37.7002 190 -37.5616
191 -37.7754 192 -36.8268 193 -36.9922 194 -37.2910 195 -37.5258
196 -39.8246 197 -36.7625
E-fermi : -0.3359 XC(G=0): -7.3937 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9426 2.00000
2 -22.6456 2.00000
3 -22.6362 2.00000
4 -22.6095 2.00000
5 -22.5870 2.00000
6 -22.5366 2.00000
7 -22.5034 2.00000
8 -22.4896 2.00000
9 -22.4203 2.00000
10 -22.3977 2.00000
11 -22.3588 2.00000
12 -22.3533 2.00000
13 -22.3117 2.00000
14 -22.2454 2.00000
15 -22.1849 2.00000
16 -22.0615 2.00000
17 -22.0459 2.00000
18 -21.9282 2.00000
19 -21.8809 2.00000
20 -21.8478 2.00000
21 -21.8413 2.00000
22 -21.8164 2.00000
23 -21.7583 2.00000
24 -21.6989 2.00000
25 -21.4671 2.00000
26 -20.2307 2.00000
27 -19.9166 2.00000
28 -19.8493 2.00000
29 -19.8354 2.00000
30 -19.7395 2.00000
31 -19.7018 2.00000
32 -19.6857 2.00000
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35 -19.3418 2.00000
36 -18.1203 2.00000
37 -18.0637 2.00000
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50 -16.3471 2.00000
51 -15.9755 2.00000
52 -15.9115 2.00000
53 -15.8196 2.00000
54 -15.7102 2.00000
55 -15.5780 2.00000
56 -15.3223 2.00000
57 -15.2301 2.00000
58 -15.2140 2.00000
59 -15.0333 2.00000
60 -14.9625 2.00000
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63 -14.7029 2.00000
64 -14.6783 2.00000
65 -14.3802 2.00000
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67 -14.2569 2.00000
68 -14.1835 2.00000
69 -14.1526 2.00000
70 -14.1300 2.00000
71 -14.0433 2.00000
72 -13.9955 2.00000
73 -13.9466 2.00000
74 -13.9307 2.00000
75 -13.8806 2.00000
76 -13.8217 2.00000
77 -13.6638 2.00000
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80 -13.3326 2.00000
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85 -12.6154 2.00000
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87 -12.5109 2.00000
88 -12.4555 2.00000
89 -12.4012 2.00000
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91 -12.1275 2.00000
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93 -11.9289 2.00000
94 -11.6979 2.00000
95 -11.6664 2.00000
96 -11.5743 2.00000
97 -11.4167 2.00000
98 -11.4033 2.00000
99 -11.2693 2.00000
100 -11.1715 2.00000
101 -11.1319 2.00000
102 -11.0248 2.00000
103 -10.9981 2.00000
104 -10.9543 2.00000
105 -10.9332 2.00000
106 -10.8558 2.00000
107 -10.7937 2.00000
108 -10.6422 2.00000
109 -10.6072 2.00000
110 -10.5224 2.00000
111 -10.4997 2.00000
112 -10.4850 2.00000
113 -10.3746 2.00000
114 -10.3326 2.00000
115 -10.2914 2.00000
116 -10.2273 2.00000
117 -10.2174 2.00000
118 -10.1562 2.00000
119 -10.1357 2.00000
120 -10.0576 2.00000
121 -10.0047 2.00000
122 -9.9599 2.00000
123 -9.8717 2.00000
124 -9.7506 2.00000
125 -9.6657 2.00000
126 -9.5257 2.00000
127 -9.4223 2.00000
128 -9.3731 2.00000
129 -9.2772 2.00000
130 -9.1692 2.00000
131 -9.1326 2.00000
132 -9.0711 2.00000
133 -9.0540 2.00000
134 -8.9974 2.00000
135 -8.9056 2.00000
136 -8.8120 2.00000
137 -8.7725 2.00000
138 -8.7536 2.00000
139 -8.7365 2.00000
140 -8.6602 2.00000
141 -8.6509 2.00000
142 -8.4212 2.00000
143 -8.3566 2.00000
144 -8.2981 2.00000
145 -8.2349 2.00000
146 -8.0948 2.00000
147 -8.0608 2.00000
148 -8.0380 2.00000
149 -7.9682 2.00000
150 -7.8636 2.00000
151 -7.8191 2.00000
152 -7.8027 2.00000
153 -7.7537 2.00000
154 -7.7447 2.00000
155 -7.6719 2.00000
156 -7.6295 2.00000
157 -7.5846 2.00000
158 -7.5279 2.00000
159 -7.4846 2.00000
160 -7.3814 2.00000
161 -7.3426 2.00000
162 -7.2981 2.00000
163 -7.2537 2.00000
164 -7.1669 2.00000
165 -7.1508 2.00000
166 -7.1119 2.00000
167 -7.0977 2.00000
168 -7.0744 2.00000
169 -7.0715 2.00000
170 -7.0572 2.00000
171 -7.0063 2.00000
172 -6.9851 2.00000
173 -6.9742 2.00000
174 -6.9611 2.00000
175 -6.9200 2.00000
176 -6.8884 2.00000
177 -6.8688 2.00000
178 -6.8452 2.00000
179 -6.8093 2.00000
180 -6.7759 2.00000
181 -6.7649 2.00000
182 -6.7512 2.00000
183 -6.7002 2.00000
184 -6.6927 2.00000
185 -6.6407 2.00000
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187 -6.6148 2.00000
188 -6.5902 2.00000
189 -6.5401 2.00000
190 -6.5258 2.00000
191 -6.4731 2.00000
192 -6.4322 2.00000
193 -6.4120 2.00000
194 -6.3884 2.00000
195 -6.3534 2.00000
196 -6.3337 2.00000
197 -6.3297 2.00000
198 -6.3107 2.00000
199 -6.2911 2.00000
200 -6.2458 2.00000
201 -6.2269 2.00000
202 -6.1830 2.00000
203 -6.1478 2.00000
204 -6.1324 2.00000
205 -6.1036 2.00000
206 -6.0782 2.00000
207 -6.0652 2.00000
208 -6.0516 2.00000
209 -6.0068 2.00000
210 -5.9886 2.00000
211 -5.9605 2.00000
212 -5.9498 2.00000
213 -5.9041 2.00000
214 -5.8965 2.00000
215 -5.8720 2.00000
216 -5.8619 2.00000
217 -5.8454 2.00000
218 -5.8188 2.00000
219 -5.8093 2.00000
220 -5.7777 2.00000
221 -5.7517 2.00000
222 -5.7245 2.00000
223 -5.7089 2.00000
224 -5.6637 2.00000
225 -5.6459 2.00000
226 -5.6348 2.00000
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233 -5.4649 2.00000
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235 -5.4053 2.00000
236 -5.3505 2.00000
237 -5.3246 2.00000
238 -5.3058 2.00000
239 -5.2779 2.00000
240 -5.2599 2.00000
241 -5.2360 2.00000
242 -5.2069 2.00000
243 -5.1874 2.00000
244 -5.1566 2.00000
245 -5.1343 2.00000
246 -5.1232 2.00000
247 -5.0733 2.00000
248 -5.0529 2.00000
249 -5.0457 2.00000
250 -5.0290 2.00000
251 -5.0084 2.00000
252 -4.9608 2.00000
253 -4.9267 2.00000
254 -4.9178 2.00000
255 -4.8854 2.00000
256 -4.8669 2.00000
257 -4.8019 2.00000
258 -4.7879 2.00000
259 -4.7704 2.00000
260 -4.7380 2.00000
261 -4.7220 2.00000
262 -4.6816 2.00000
263 -4.6457 2.00000
264 -4.5969 2.00000
265 -4.5778 2.00000
266 -4.5118 2.00000
267 -4.4415 2.00000
268 -4.3544 2.00000
269 -4.2901 2.00000
270 -4.2688 2.00000
271 -4.2468 2.00000
272 -4.1029 2.00000
273 -4.0987 2.00000
274 -4.0609 2.00000
275 -4.0350 2.00000
276 -3.9485 2.00000
277 -3.9458 2.00000
278 -3.8216 2.00000
279 -3.7689 2.00000
280 -3.6519 2.00000
281 -3.5605 2.00000
282 -3.5234 2.00000
283 -3.4100 2.00000
284 -3.3945 2.00000
285 -3.3711 2.00000
286 -3.3516 2.00000
287 -3.2135 2.00000
288 -3.0880 2.00000
289 -3.0186 2.00000
290 -2.9393 2.00000
291 -2.8860 2.00000
292 -2.8556 2.00000
293 -2.8278 2.00000
294 -2.8227 2.00000
295 -2.8016 2.00000
296 -2.7680 2.00000
297 -2.7365 2.00000
298 -2.7055 2.00000
299 -2.6978 2.00000
300 -2.6315 2.00000
301 -2.5892 2.00000
302 -2.5811 2.00000
303 -2.5522 2.00000
304 -2.5148 2.00000
305 -2.4669 2.00000
306 -2.4459 2.00000
307 -2.4242 2.00000
308 -2.3406 2.00000
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310 -2.3250 2.00000
311 -2.3044 2.00000
312 -2.2737 2.00000
313 -2.2535 2.00000
314 -2.2397 2.00000
315 -2.1891 2.00000
316 -2.1720 2.00000
317 -2.1389 2.00000
318 -2.0311 2.00000
319 -1.9448 2.00000
320 -1.8938 2.00000
321 -1.8547 2.00000
322 -1.8171 2.00000
323 -1.8019 2.00000
324 -1.7663 2.00000
325 -1.7586 2.00000
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340 -1.2720 2.00000
341 -1.1562 2.00000
342 -0.8522 2.00160
343 -0.6770 2.03660
344 -0.5996 2.06854
345 -0.4971 1.98327
346 -0.4731 1.91000
347 0.5384 -0.00000
348 0.6332 -0.00000
349 0.8309 -0.00000
350 0.8915 -0.00000
351 1.0697 -0.00000
352 1.2016 -0.00000
353 1.6517 -0.00000
354 1.6713 -0.00000
355 1.8212 -0.00000
356 1.8450 -0.00000
357 1.8980 -0.00000
358 1.9575 -0.00000
359 1.9754 -0.00000
360 2.1607 -0.00000
361 2.2229 -0.00000
362 2.7306 -0.00000
363 2.9649 -0.00000
364 3.0644 -0.00000
365 3.0757 -0.00000
366 3.1271 -0.00000
367 3.2166 -0.00000
368 3.2407 -0.00000
369 3.2752 -0.00000
370 3.3581 -0.00000
371 3.3700 -0.00000
372 3.4134 -0.00000
373 3.4376 -0.00000
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379 3.7453 -0.00000
380 3.8365 -0.00000
381 3.8714 -0.00000
382 4.0498 -0.00000
383 4.1218 -0.00000
384 4.2315 -0.00000
385 4.4554 -0.00000
386 4.6148 -0.00000
387 4.6506 -0.00000
388 4.6770 -0.00000
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391 4.7825 -0.00000
392 4.8106 -0.00000
393 4.8519 -0.00000
394 4.8793 -0.00000
395 4.9267 -0.00000
396 4.9948 0.00000
397 5.0145 0.00000
398 5.0369 0.00000
399 5.0600 0.00000
400 5.0866 0.00000
401 5.1087 0.00000
402 5.1520 0.00000
403 5.1618 0.00000
404 5.1910 0.00000
405 5.2784 0.00000
406 5.3081 0.00000
407 5.4385 0.00000
408 5.4852 0.00000
409 5.5361 0.00000
410 5.5983 0.00000
411 5.6726 0.00000
412 5.7392 0.00000
413 5.7743 0.00000
414 5.8710 0.00000
415 5.9480 0.00000
416 6.0185 0.00000
417 6.0585 0.00000
418 6.1560 0.00000
419 6.2124 0.00000
420 6.2424 0.00000
421 6.2838 0.00000
422 6.3424 0.00000
423 6.3905 0.00000
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428 6.6342 0.00000
429 6.6592 0.00000
430 6.7401 0.00000
431 6.7681 0.00000
432 6.7878 0.00000
433 6.8008 0.00000
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443 7.1463 0.00000
444 7.2020 0.00000
445 7.2110 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
10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.419 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.419 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.574 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.453 -0.030 -0.316 -0.105 -0.003 -0.070
-4.359 2.234 0.286 0.051 0.242 0.067 0.003 0.046
-0.453 0.286 1.886 -0.201 0.247 0.204 -0.039 0.035
-0.030 0.051 -0.201 1.395 0.207 -0.039 0.118 0.027
-0.316 0.242 0.247 0.207 1.531 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.003 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3821.77108 31.24744 -3061.81456 -203.66892 2235.24894 1093.66586
Hartree 5976.06811 9607.20808 6465.74529 -326.27221 1136.68463 194.25624
E(xc) -2772.84048 -2774.79863 -2772.70784 0.99698 5.75802 4.83603
Local -10791.49273-18369.54737-12102.77113 557.13649 -3301.14820 -1209.10673
n-local -1260.31967 -1259.11797 -1258.23310 -8.12623 -0.14794 -5.02724
augment 137.01310 139.33845 140.77336 -0.38540 2.30010 0.23920
Kinetic 11609.84139 11706.95568 11668.25502 -18.25467 -79.35891 -75.03954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6838299 -13.8967820 -15.9354205 1.4260384 -0.6633599 3.8238035
in kB -12.3077629 -9.1543489 -10.4972791 0.9393867 -0.4369809 2.5188875
external PRESSURE = -10.6531303 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.490E+02 -.136E+02 -.768E+02 0.525E+02 0.147E+02 0.791E+02 -.355E+01 -.113E+01 -.225E+01 0.134E-02 -.425E-04 0.375E-04
-.551E+02 0.701E+02 -.964E+02 0.556E+02 -.708E+02 0.969E+02 -.518E+00 0.652E+00 -.583E+00 -.370E-04 -.213E-03 0.204E-03
-.512E+02 -.248E+02 -.193E+02 0.518E+02 0.259E+02 0.191E+02 -.607E+00 -.106E+01 0.206E+00 -.572E-03 0.167E-02 0.670E-03
-.294E+02 -.291E+01 -.355E+01 0.329E+02 0.377E+01 0.619E+01 -.357E+01 -.854E+00 -.264E+01 -.737E-03 0.685E-03 0.122E-02
-.533E+02 -.750E+02 -.581E+01 0.534E+02 0.784E+02 0.413E+01 -.163E+00 -.340E+01 0.167E+01 -.233E-02 0.111E-02 0.262E-03
-.592E+02 -.730E+01 0.179E+01 0.587E+02 0.777E+01 -.293E+01 0.527E+00 -.476E+00 0.114E+01 -.174E-03 0.548E-03 0.140E-02
-.400E+02 0.109E+03 -.427E+02 0.396E+02 -.110E+03 0.424E+02 0.431E+00 0.109E+01 0.293E+00 -.454E-03 0.420E-03 -.346E-03
-.352E+02 0.148E+03 -.125E+03 0.349E+02 -.151E+03 0.126E+03 0.254E+00 0.293E+01 -.120E+01 -.401E-04 -.258E-03 -.368E-03
-.981E+01 0.695E+02 0.275E+02 0.729E+01 -.703E+02 -.309E+02 0.252E+01 0.797E+00 0.347E+01 -.335E-03 0.118E-03 0.138E-03
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0.361E+02 -.315E+01 0.102E+03 -.362E+02 -.771E-01 -.109E+03 0.896E-01 0.325E+01 0.675E+01 0.522E-03 -.419E-04 -.413E-03
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0.130E+03 0.991E+02 0.484E+01 -.131E+03 -.100E+03 -.484E+01 0.148E+01 0.919E+00 0.345E-02 -.154E-03 -.592E-03 0.101E-03
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0.625E+02 -.840E+02 0.132E+02 -.639E+02 0.849E+02 -.124E+02 0.144E+01 -.852E+00 -.720E+00 0.944E-04 -.167E-03 -.576E-03
0.914E+02 -.599E+02 0.641E+02 -.934E+02 0.600E+02 -.642E+02 0.202E+01 -.620E-01 0.550E-01 0.422E-03 0.684E-03 -.130E-02
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0.787E+02 -.564E+02 -.592E+02 -.745E+02 0.619E+02 0.600E+02 -.421E+01 -.549E+01 -.801E+00 0.216E-02 0.833E-03 0.161E-02
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0.131E+03 -.933E+01 -.165E+02 -.133E+03 0.957E+01 0.162E+02 0.215E+01 -.248E+00 0.308E+00 -.630E-03 -.571E-03 0.175E-02
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0.480E+02 0.303E+02 0.854E+01 -.489E+02 -.306E+02 -.755E+01 0.832E+00 0.301E+00 -.982E+00 -.571E-03 0.269E-03 -.205E-03
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0.114E+03 0.438E+02 0.807E+02 -.115E+03 -.445E+02 -.811E+02 0.903E+00 0.683E+00 0.324E+00 -.130E-02 -.581E-03 0.136E-02
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0.369E+01 -.256E+02 -.158E+02 -.973E+01 0.291E+02 0.182E+02 0.604E+01 -.345E+01 -.238E+01 -.106E-02 0.790E-03 0.833E-04
0.359E+02 -.367E+02 0.104E+03 -.363E+02 0.373E+02 -.107E+03 0.448E+00 -.544E+00 0.266E+01 0.855E-03 -.330E-03 -.352E-03
0.966E+02 -.614E+02 0.128E+03 -.975E+02 0.624E+02 -.129E+03 0.899E+00 -.934E+00 0.112E+01 0.894E-03 0.428E-03 0.200E-02
0.305E+02 0.417E+02 0.479E+02 -.269E+02 -.456E+02 -.509E+02 -.366E+01 0.393E+01 0.301E+01 0.165E-02 0.998E-04 -.354E-02
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0.564E+02 -.242E+01 0.401E+02 -.581E+02 0.513E+01 -.373E+02 0.169E+01 -.269E+01 -.281E+01 0.165E-02 -.927E-03 0.316E-03
0.826E+02 0.503E+02 0.432E+02 -.837E+02 -.509E+02 -.428E+02 0.110E+01 0.560E+00 -.394E+00 0.735E-03 -.624E-03 0.947E-03
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0.392E+02 -.118E+02 0.207E+02 -.416E+02 0.136E+02 -.176E+02 0.242E+01 -.178E+01 -.307E+01 0.156E-02 -.114E-02 0.319E-03
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0.768E+02 0.652E+02 0.546E+02 -.786E+02 -.668E+02 -.561E+02 0.177E+01 0.162E+01 0.149E+01 0.242E-03 0.116E-03 -.229E-03
0.709E+02 0.621E+02 0.164E+02 -.730E+02 -.629E+02 -.167E+02 0.211E+01 0.811E+00 0.342E+00 -.159E-04 0.133E-02 -.647E-04
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0.404E+02 -.333E+02 0.621E+02 -.436E+02 0.382E+02 -.644E+02 0.318E+01 -.491E+01 0.235E+01 0.895E-03 -.105E-04 -.264E-02
0.654E+02 0.826E+02 0.156E+03 -.660E+02 -.842E+02 -.157E+03 0.613E+00 0.164E+01 0.114E+01 0.267E-02 0.348E-03 -.571E-03
0.832E+02 0.473E+02 0.160E+03 -.842E+02 -.481E+02 -.162E+03 0.999E+00 0.825E+00 0.174E+01 0.241E-02 -.370E-03 -.416E-03
0.180E+02 0.149E+02 0.299E+02 -.137E+02 -.204E+02 -.286E+02 -.430E+01 0.549E+01 -.133E+01 0.238E-02 -.382E-02 -.291E-03
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-----------------------------------------------------------------------------------------------
0.843E+01 0.502E+01 0.599E+02 -.766E-12 0.799E-12 0.124E-11 -.847E+01 -.507E+01 -.599E+02 0.193E-01 0.101E-01 0.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59078 5.98722 11.81128 0.019827 0.018455 0.008137
0.29116 6.68347 12.40384 0.004293 -0.007435 0.004844
0.37760 7.95780 11.82541 0.005416 0.000370 0.000031
12.76511 8.07407 10.79780 0.003547 0.004157 -0.003899
1.30551 8.89920 12.25667 -0.013167 -0.003974 -0.007023
2.12653 8.48080 13.29665 -0.006793 -0.003363 0.003298
2.05419 7.19684 0.45291 -0.012605 -0.001405 0.004073
1.13912 6.24756 0.01362 -0.005802 -0.001938 0.000683
2.90782 7.16597 1.66758 0.001852 -0.009417 0.016772
3.02435 9.31015 0.73168 0.003400 -0.005452 0.004517
3.66728 9.06199 3.09645 -0.008336 -0.015708 -0.008546
4.60016 10.08730 3.23765 0.004944 0.004249 -0.005005
4.67987 10.80356 4.43285 -0.000722 -0.004049 -0.011939
3.82178 10.46967 5.47824 0.001666 0.015572 0.008082
2.89123 9.43205 5.34421 -0.012793 -0.005920 0.004080
2.81361 8.72727 4.15735 0.008851 0.014447 0.000673
4.46413 12.27209 6.99034 0.005655 0.007445 -0.000071
5.85259 12.37185 7.01794 -0.002844 0.000672 0.004390
6.43684 0.03218 7.58450 -0.004346 0.000353 0.012349
5.62727 1.04204 8.10636 -0.000157 0.001833 -0.007752
4.23429 0.95041 8.03294 0.000048 -0.001171 0.004226
3.65767 13.29720 7.47085 0.012982 -0.003550 0.000656
7.18427 2.06605 9.79720 -0.005743 0.012594 -0.000580
7.30268 3.43588 10.36677 -0.006096 -0.002756 -0.004156
6.34260 4.24884 9.75623 -0.004828 0.006803 0.000951
5.65628 3.45166 8.71892 -0.003945 0.010799 -0.003897
6.13414 5.57860 10.10834 0.004410 -0.007218 -0.002471
7.00602 6.06146 11.07508 0.004319 0.006268 0.004728
7.98642 5.25649 11.66044 0.009223 0.003604 0.010179
8.16040 3.91267 11.35096 -0.003777 0.008825 0.007756
8.84085 6.11191 12.50980 0.001640 0.006649 0.000958
7.19845 7.45502 11.55644 0.005053 -0.009231 0.002049
9.26269 8.56742 12.49012 -0.001774 0.002976 0.009456
10.27180 8.50907 0.05422 0.003185 0.011230 -0.010343
11.26599 9.47794 0.07147 -0.006904 0.004177 -0.009891
11.23167 10.52760 12.56035 0.003855 0.002007 -0.000033
10.18993 10.63186 11.63970 0.002631 -0.009959 -0.003359
9.20639 9.64949 11.59726 0.008317 0.001978 -0.003101
12.58899 11.97321 0.39299 -0.001035 -0.006769 -0.005502
0.45810 12.10163 0.76612 0.012562 -0.004528 -0.014072
0.77939 12.49883 2.06925 -0.005366 0.000586 -0.005987
13.21945 12.79990 2.96006 0.002576 -0.003081 0.009849
11.88425 12.77805 2.53351 0.005575 -0.000062 -0.011277
11.56343 12.35047 1.26196 0.001602 -0.001909 -0.002080
12.56963 12.31175 5.25170 -0.004517 0.002787 -0.001903
12.61940 13.02810 6.53049 -0.008145 0.001573 0.005938
0.20160 0.47881 6.46610 0.005719 0.002413 -0.001827
0.68558 0.53108 5.04282 0.006741 0.006423 0.007827
0.61877 1.17133 7.59931 -0.004574 -0.000784 0.000452
13.31769 0.96720 8.74604 0.006378 0.009466 -0.002030
12.15341 0.20438 8.71939 -0.002393 -0.001862 -0.004319
11.79129 12.88928 7.63232 0.005172 0.004635 -0.003097
11.45577 0.31171 10.01157 -0.000168 -0.000074 0.008223
0.04639 1.49359 10.15953 0.003904 0.005183 -0.010487
11.92400 1.47355 12.16978 0.004779 -0.000452 -0.012146
10.57389 1.48662 12.56612 0.005945 -0.001713 -0.002898
10.21034 1.93196 0.43126 -0.004626 -0.000737 0.009024
11.18518 2.39719 1.31481 -0.002291 0.001087 0.004629
12.52985 2.36473 0.94152 -0.000120 0.003929 0.024001
12.90244 1.89225 13.09111 -0.009420 -0.002750 -0.001466
9.78832 3.38867 3.06315 -0.004786 0.002868 0.004789
8.84437 4.02698 2.25076 0.012361 -0.007703 0.015341
7.77149 4.70602 2.83238 0.008639 -0.001877 0.017399
7.63607 4.74999 4.21788 0.000547 -0.003330 -0.006374
8.57519 4.09477 5.02734 -0.001314 0.005178 -0.005871
9.64213 3.41205 4.45796 -0.019977 0.016045 -0.019802
5.40145 5.37860 5.37210 0.004743 0.018835 0.003333
5.12711 6.52029 6.31826 -0.001909 -0.005034 -0.005038
6.23747 7.37369 6.30880 -0.004248 -0.000202 0.002609
7.18063 6.88392 5.28142 0.000626 0.000052 -0.003694
6.38621 8.45180 7.17766 -0.009982 -0.001392 0.001405
5.31725 8.65745 8.03790 -0.000202 0.005882 -0.001318
4.16256 7.87365 7.99725 -0.007502 -0.000376 0.000510
4.03486 6.77199 7.14838 0.003499 0.006309 -0.003950
3.16054 8.49809 8.90634 -0.005708 0.001355 0.000339
5.11886 9.75763 9.01096 0.003489 -0.001453 -0.004491
3.05723 10.79015 9.97494 -0.005059 0.004104 -0.001223
1.69458 10.94593 9.69789 0.003399 0.002232 0.002059
1.02560 12.11516 10.04845 0.003079 0.003172 0.001286
1.72994 13.19347 10.59161 -0.000764 -0.002089 -0.004315
3.06007 12.99818 10.97752 -0.007127 -0.001829 0.000991
3.71664 11.80034 10.69677 -0.008176 -0.000383 0.002338
1.49448 3.64482 10.00914 -0.017886 -0.002998 -0.056572
0.09484 3.06737 10.16499 0.003664 -0.003052 -0.005460
12.56709 3.59118 9.17881 0.005824 0.000065 -0.001469
12.96393 4.30130 8.09719 -0.012302 0.002997 -0.013155
0.90135 4.52785 7.81859 0.016738 -0.000167 -0.025252
1.85987 4.18403 8.70874 -0.020828 -0.001169 -0.010625
11.07254 5.85813 7.88475 -0.002064 0.002474 0.017210
10.87097 6.99220 6.97915 -0.001272 0.000661 0.004381
11.51641 6.71255 5.76583 -0.000622 -0.009226 -0.001210
12.30225 5.46561 5.94553 -0.023747 0.010964 0.015656
11.39112 7.54281 4.65510 -0.000910 0.003085 -0.004351
10.63348 8.68802 4.87715 0.001033 0.000031 -0.001945
10.11242 9.01633 6.13074 -0.001373 0.001548 -0.013396
10.18970 8.17495 7.22774 -0.006742 -0.009058 0.004002
9.33478 10.26474 6.01043 -0.007625 -0.006890 0.025273
10.10005 9.67482 3.90346 0.004977 -0.007733 -0.043031
8.61472 11.69882 4.12960 0.003723 0.008659 -0.005123
7.81709 11.58654 2.98637 0.005284 0.003389 0.020335
7.02350 12.65969 2.58098 0.001281 0.005577 0.015080
7.03134 0.37538 3.32970 0.003394 -0.009741 -0.008515
7.87630 0.50075 4.43797 -0.012721 -0.008614 -0.015453
8.66902 12.90898 4.83253 0.002122 -0.006914 0.002543
5.58158 1.73272 1.93652 0.011801 -0.008604 0.005012
4.39324 2.46075 2.04268 -0.001293 0.007137 0.012266
3.74970 2.87232 0.87853 0.018455 -0.007861 -0.013995
4.27323 2.54962 13.02586 -0.009018 -0.002139 0.011815
5.45740 1.81712 12.94427 -0.008188 0.004975 -0.005862
6.13278 1.41550 0.69290 -0.010615 0.011622 -0.010202
12.04796 6.88161 10.89879 0.005622 -0.005445 0.007165
3.41113 8.48326 1.82248 -0.001394 -0.001008 0.003046
6.19119 2.15322 8.78655 0.002514 0.005730 0.009088
8.39999 7.44831 12.30891 -0.002670 -0.006786 -0.005718
13.40125 13.01050 4.35771 0.002898 -0.004781 -0.003300
12.28055 1.05516 10.85572 0.001837 -0.008142 -0.004673
6.71096 5.63205 4.86375 -0.021248 0.011763 0.017330
3.76146 9.66460 9.44588 0.004426 -0.007467 -0.006225
12.04325 5.02629 7.28916 0.001945 0.000784 0.000764
9.30940 10.58175 4.64896 0.015130 -0.017714 0.011444
3.78170 11.09763 6.69767 -0.004788 0.006587 0.003125
12.16586 4.86555 12.05593 -0.002062 -0.014784 0.013810
12.52419 8.97638 10.00808 0.004674 0.000061 0.003156
3.10510 6.23782 2.43689 0.000319 -0.001395 -0.002108
3.32898 10.48429 0.59460 0.000060 0.004924 -0.013416
12.26212 11.47093 12.54373 -0.002021 -0.005029 -0.000751
7.76290 1.05025 10.14146 0.003131 -0.004593 0.006328
4.79633 3.82665 7.93312 0.010986 -0.003949 0.000253
9.76565 5.75312 13.22080 -0.002372 0.000215 0.015383
6.48693 8.42475 11.34093 -0.006966 0.005185 0.001416
10.94012 2.77692 2.62529 -0.007323 -0.002303 -0.012244
11.96256 11.27695 5.01024 0.000690 0.002793 -0.002524
1.51360 1.26878 4.54047 0.007790 0.001789 -0.001462
10.34528 13.32093 10.26042 -0.002139 0.004863 -0.007482
2.25897 3.72268 10.97641 0.019266 -0.000389 0.044506
1.23044 1.01097 10.79877 0.002153 0.000732 -0.005431
4.70358 4.42872 5.08478 -0.020894 -0.010438 -0.001340
8.17860 7.43853 4.84189 -0.004453 0.009964 0.005226
2.02082 8.09839 9.11532 0.002081 0.001922 0.002621
5.93014 10.60025 9.34727 -0.003916 -0.002911 0.001492
6.20262 1.44658 3.13984 0.000965 0.013202 -0.001612
10.51423 5.64296 8.95936 -0.000775 0.002620 0.006562
13.05183 4.90768 5.16405 0.012205 -0.012500 -0.000666
8.77832 10.87920 6.91761 0.005946 -0.003289 -0.006835
10.24155 9.69840 2.69555 0.000498 0.002690 0.008472
1.34290 9.90851 11.85303 0.003073 -0.008058 -0.005111
1.04263 5.26194 0.46978 0.006152 0.002101 0.003715
5.23946 10.35557 2.39913 -0.007441 -0.006668 0.001896
5.38555 11.62709 4.52842 -0.002543 -0.017890 -0.001406
2.20855 9.22069 6.16788 0.002705 -0.002353 -0.002212
2.07190 7.93715 4.04180 0.003812 0.007047 -0.008940
6.49354 11.56299 6.67552 0.005946 -0.004739 -0.001526
7.52073 0.08912 7.67217 -0.009786 -0.004382 0.000663
3.61218 1.73596 8.45542 0.006069 -0.001813 0.002047
2.58040 13.15425 7.46618 -0.003253 0.001501 0.000372
5.37285 6.19695 9.63587 -0.001336 -0.001002 -0.005086
8.93951 3.30565 11.81193 0.001363 0.001453 0.006438
10.29395 7.70339 0.78017 0.001600 0.011905 -0.006762
12.04552 9.43488 0.83067 0.000186 0.007695 -0.004526
10.14348 11.47985 10.95952 0.005857 -0.004975 -0.009613
8.39865 9.73687 10.87160 0.005164 -0.000467 -0.004205
1.25206 11.83736 0.06792 0.009464 0.006385 0.007478
1.82194 12.52984 2.38737 -0.003146 -0.002112 0.005749
11.08755 13.07131 3.21705 0.012905 -0.002629 0.001430
10.52346 12.27827 0.94624 0.012923 0.008198 0.000148
1.48228 1.83416 7.57063 0.000591 -0.005368 -0.006781
10.92840 12.22184 7.66405 -0.000654 -0.002960 -0.004248
9.80701 1.11422 11.88930 0.006988 -0.000550 -0.002673
9.16275 1.89447 0.72945 0.014177 -0.008006 -0.005577
13.28480 2.68714 1.66046 0.012994 -0.010308 -0.008949
0.49006 1.85119 12.83774 -0.011032 -0.002023 -0.013880
8.98339 4.06193 1.17400 0.004394 0.001340 -0.004136
7.05591 5.23851 2.20344 0.009809 -0.008203 0.007796
8.47740 4.14726 6.11403 -0.007491 0.003597 0.001827
10.39149 2.91171 5.07334 -0.008820 0.003497 0.005499
7.26022 9.10272 7.18666 -0.002943 -0.000847 0.000866
3.13942 6.15506 7.12896 -0.007401 -0.000601 0.002840
1.12021 10.14592 9.23816 -0.001782 -0.005950 0.000719
13.42743 12.13965 9.88534 0.004664 -0.001985 0.002726
3.58894 0.33231 11.48871 0.001049 -0.005980 0.006077
4.75641 11.68214 10.98851 0.000896 -0.008450 0.003031
13.23807 3.36585 11.17589 -0.009644 0.003282 0.004339
11.51114 3.42057 9.38476 0.008058 0.006946 -0.005702
1.17272 5.00719 6.87717 -0.006591 -0.011506 0.005315
2.91188 4.39959 8.52805 0.005904 0.000848 -0.006364
11.82232 7.29685 3.68401 -0.002311 0.002773 0.004274
9.73869 8.41706 8.19055 0.003367 -0.009850 0.000109
7.79317 10.64854 2.43085 -0.001650 0.019174 0.019000
6.36490 12.54697 1.72168 -0.008366 0.002874 -0.010671
7.86718 1.43641 4.99253 -0.002717 0.011608 -0.001910
9.30615 12.99950 5.71017 -0.007635 0.005923 0.001312
4.00696 2.70968 3.03215 0.006629 0.001388 0.001921
2.83194 3.45788 0.95610 0.008833 -0.008313 0.003763
5.87315 1.53930 11.97545 -0.002739 -0.005510 0.007882
7.07058 0.86635 0.61303 -0.018727 0.007304 0.008005
11.26239 6.62922 10.29130 -0.007720 -0.006026 -0.006596
3.75166 2.87305 12.12699 0.010533 -0.005874 0.008279
-----------------------------------------------------------------------------------
total drift: -0.023846 -0.045384 0.005944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4333055191 eV
energy without entropy= -1428.4803743585 energy(sigma->0) = -1428.44899513
d Force = 0.1120967E-03[ 0.263E-04, 0.198E-03] d Energy = 0.1162955E-03-0.420E-05
d Force = 0.6683110E+00[ 0.668E+00, 0.669E+00] d Ewald = 0.6683113E+00-0.359E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3343591E-03 (-0.4923271E-02)
number of electron 692.0000051 magnetization
augmentation part 29.5168825 magnetization
free energy = -0.142843364605E+04 energy without entropy= -0.142848076055E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.7597720E-04 (-0.1013320E-03)
number of electron 692.0000051 magnetization
augmentation part 29.5170218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
0.9804
free energy = -0.142843372203E+04 energy without entropy= -0.142848081178E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.7299088E-05 (-0.3058660E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5170218 magnetization
free energy = -0.142843371473E+04 energy without entropy= -0.142848084827E+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 -57.1066 2 -55.1928 3 -55.2113 4 -57.1276 5 -55.0503
6 -55.2579 7 -55.2741 8 -55.1592 9 -57.1950 10 -57.2176
11 -55.3136 12 -54.3952 13 -54.2761 14 -55.8265 15 -54.3316
16 -54.4486 17 -55.6373 18 -54.2193 19 -54.3161 20 -55.3618
21 -54.3713 22 -54.2087 23 -57.3829 24 -55.4917 25 -55.4866
26 -57.4239 27 -55.3895 28 -55.4966 29 -55.4620 30 -55.3116
31 -57.3579 32 -57.4070 33 -55.2736 34 -54.0786 35 -54.0314
36 -55.3857 37 -53.8359 38 -54.0996 39 -55.5294 40 -54.0975
41 -54.2657 42 -55.2109 43 -54.2288 44 -54.0846 45 -57.2650
46 -55.2944 47 -55.3733 48 -57.2556 49 -55.2409 50 -55.4441
51 -55.2151 52 -55.1629 53 -56.9047 54 -57.4533 55 -55.3351
56 -54.1661 57 -54.2536 58 -55.6581 59 -54.1382 60 -54.2361
61 -55.9394 62 -54.3461 63 -54.5227 64 -55.3621 65 -54.6310
66 -54.4751 67 -57.1728 68 -55.3516 69 -55.3555 70 -57.2423
71 -55.1965 72 -55.2987 73 -55.3444 74 -55.2747 75 -57.2863
76 -57.1353 77 -55.2742 78 -54.1377 79 -54.1887 80 -55.7140
81 -54.0967 82 -54.1511 83 -56.4105 84 -54.9847 85 -54.9833
86 -56.0022 87 -55.1437 88 -54.5808 89 -57.8257 90 -55.5579
91 -55.5641 92 -57.6768 93 -55.3694 94 -55.3964 95 -55.3803
96 -55.3621 97 -57.3086 98 -57.2455 99 -55.3985 100 -54.5005
101 -54.3825 102 -55.8136 103 -54.2682 104 -54.4761 105 -55.4087
106 -53.7357 107 -53.8000 108 -53.5966 109 -53.9305 110 -53.9978
111 -70.2329 112 -70.5695 113 -70.8690 114 -70.8281 115 -70.6428
116 -70.5296 117 -70.5537 118 -70.6555 119 -71.1418 120 -70.7561
121 -77.2293 122 -75.8013 123 -75.7720 124 -75.8976 125 -75.9567
126 -76.8166 127 -76.0572 128 -76.1479 129 -76.1039 130 -76.1139
131 -77.2734 132 -76.0449 133 -75.8927 134 -75.4904 135 -75.7183
136 -77.1590 137 -75.8040 138 -75.9789 139 -75.9750 140 -75.8446
141 -77.0738 142 -76.6496 143 -76.4016 144 -76.0231 145 -75.9366
146 -37.9136 147 -38.0640 148 -37.5796 149 -37.5883 150 -37.7146
151 -37.7264 152 -37.4457 153 -37.4654 154 -37.7126 155 -37.6149
156 -38.3674 157 -38.1751 158 -37.2386 159 -37.3724 160 -36.9162
161 -37.2375 162 -37.2958 163 -37.3817 164 -37.5361 165 -37.3957
166 -38.2495 167 -38.0820 168 -37.2082 169 -37.6801 170 -37.3718
171 -37.3997 172 -37.5870 173 -37.6861 174 -37.9978 175 -37.8361
176 -38.1372 177 -38.2278 178 -37.2364 179 -37.6411 180 -37.3311
181 -37.1646 182 -37.8365 183 -38.0639 184 -38.1425 185 -37.7070
186 -38.2887 187 -38.3232 188 -37.6590 189 -37.6989 190 -37.5607
191 -37.7760 192 -36.8281 193 -36.9905 194 -37.2905 195 -37.5257
196 -39.8216 197 -36.7636
E-fermi : -0.3362 XC(G=0): -7.3937 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9431 2.00000
2 -22.6456 2.00000
3 -22.6365 2.00000
4 -22.6110 2.00000
5 -22.5874 2.00000
6 -22.5367 2.00000
7 -22.5035 2.00000
8 -22.4908 2.00000
9 -22.4180 2.00000
10 -22.3974 2.00000
11 -22.3591 2.00000
12 -22.3533 2.00000
13 -22.3116 2.00000
14 -22.2487 2.00000
15 -22.1828 2.00000
16 -22.0606 2.00000
17 -22.0451 2.00000
18 -21.9325 2.00000
19 -21.8806 2.00000
20 -21.8483 2.00000
21 -21.8415 2.00000
22 -21.8141 2.00000
23 -21.7580 2.00000
24 -21.6972 2.00000
25 -21.4563 2.00000
26 -20.2320 2.00000
27 -19.9166 2.00000
28 -19.8508 2.00000
29 -19.8346 2.00000
30 -19.7382 2.00000
31 -19.6999 2.00000
32 -19.6865 2.00000
33 -19.6626 2.00000
34 -19.6158 2.00000
35 -19.3403 2.00000
36 -18.1201 2.00000
37 -18.0636 2.00000
38 -17.9360 2.00000
39 -17.8957 2.00000
40 -17.7063 2.00000
41 -17.2385 2.00000
42 -17.0931 2.00000
43 -17.0752 2.00000
44 -16.9292 2.00000
45 -16.8593 2.00000
46 -16.8046 2.00000
47 -16.7253 2.00000
48 -16.6486 2.00000
49 -16.5487 2.00000
50 -16.3478 2.00000
51 -15.9754 2.00000
52 -15.9118 2.00000
53 -15.8196 2.00000
54 -15.7101 2.00000
55 -15.5779 2.00000
56 -15.3225 2.00000
57 -15.2303 2.00000
58 -15.2138 2.00000
59 -15.0336 2.00000
60 -14.9636 2.00000
61 -14.9474 2.00000
62 -14.7367 2.00000
63 -14.7032 2.00000
64 -14.6785 2.00000
65 -14.3800 2.00000
66 -14.2905 2.00000
67 -14.2567 2.00000
68 -14.1828 2.00000
69 -14.1526 2.00000
70 -14.1302 2.00000
71 -14.0432 2.00000
72 -13.9951 2.00000
73 -13.9467 2.00000
74 -13.9307 2.00000
75 -13.8809 2.00000
76 -13.8219 2.00000
77 -13.6641 2.00000
78 -13.5885 2.00000
79 -13.4434 2.00000
80 -13.3329 2.00000
81 -12.9961 2.00000
82 -12.8742 2.00000
83 -12.8386 2.00000
84 -12.7486 2.00000
85 -12.6156 2.00000
86 -12.5236 2.00000
87 -12.5114 2.00000
88 -12.4558 2.00000
89 -12.4013 2.00000
90 -12.2402 2.00000
91 -12.1278 2.00000
92 -11.9585 2.00000
93 -11.9301 2.00000
94 -11.6975 2.00000
95 -11.6668 2.00000
96 -11.5744 2.00000
97 -11.4167 2.00000
98 -11.4033 2.00000
99 -11.2693 2.00000
100 -11.1718 2.00000
101 -11.1314 2.00000
102 -11.0252 2.00000
103 -10.9983 2.00000
104 -10.9543 2.00000
105 -10.9329 2.00000
106 -10.8557 2.00000
107 -10.7936 2.00000
108 -10.6427 2.00000
109 -10.6073 2.00000
110 -10.5225 2.00000
111 -10.5000 2.00000
112 -10.4850 2.00000
113 -10.3744 2.00000
114 -10.3325 2.00000
115 -10.2910 2.00000
116 -10.2272 2.00000
117 -10.2175 2.00000
118 -10.1566 2.00000
119 -10.1356 2.00000
120 -10.0575 2.00000
121 -10.0051 2.00000
122 -9.9603 2.00000
123 -9.8719 2.00000
124 -9.7507 2.00000
125 -9.6659 2.00000
126 -9.5256 2.00000
127 -9.4222 2.00000
128 -9.3729 2.00000
129 -9.2778 2.00000
130 -9.1696 2.00000
131 -9.1325 2.00000
132 -9.0712 2.00000
133 -9.0539 2.00000
134 -8.9974 2.00000
135 -8.9064 2.00000
136 -8.8118 2.00000
137 -8.7724 2.00000
138 -8.7536 2.00000
139 -8.7372 2.00000
140 -8.6599 2.00000
141 -8.6505 2.00000
142 -8.4213 2.00000
143 -8.3563 2.00000
144 -8.2984 2.00000
145 -8.2348 2.00000
146 -8.0948 2.00000
147 -8.0609 2.00000
148 -8.0382 2.00000
149 -7.9681 2.00000
150 -7.8637 2.00000
151 -7.8191 2.00000
152 -7.8027 2.00000
153 -7.7540 2.00000
154 -7.7448 2.00000
155 -7.6717 2.00000
156 -7.6294 2.00000
157 -7.5845 2.00000
158 -7.5281 2.00000
159 -7.4847 2.00000
160 -7.3813 2.00000
161 -7.3424 2.00000
162 -7.2980 2.00000
163 -7.2536 2.00000
164 -7.1671 2.00000
165 -7.1509 2.00000
166 -7.1122 2.00000
167 -7.0975 2.00000
168 -7.0745 2.00000
169 -7.0715 2.00000
170 -7.0575 2.00000
171 -7.0063 2.00000
172 -6.9848 2.00000
173 -6.9740 2.00000
174 -6.9612 2.00000
175 -6.9199 2.00000
176 -6.8886 2.00000
177 -6.8688 2.00000
178 -6.8454 2.00000
179 -6.8094 2.00000
180 -6.7761 2.00000
181 -6.7650 2.00000
182 -6.7512 2.00000
183 -6.7003 2.00000
184 -6.6927 2.00000
185 -6.6407 2.00000
186 -6.6384 2.00000
187 -6.6147 2.00000
188 -6.5901 2.00000
189 -6.5402 2.00000
190 -6.5262 2.00000
191 -6.4730 2.00000
192 -6.4322 2.00000
193 -6.4122 2.00000
194 -6.3888 2.00000
195 -6.3534 2.00000
196 -6.3337 2.00000
197 -6.3297 2.00000
198 -6.3107 2.00000
199 -6.2911 2.00000
200 -6.2457 2.00000
201 -6.2269 2.00000
202 -6.1831 2.00000
203 -6.1477 2.00000
204 -6.1325 2.00000
205 -6.1035 2.00000
206 -6.0783 2.00000
207 -6.0647 2.00000
208 -6.0518 2.00000
209 -6.0063 2.00000
210 -5.9883 2.00000
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212 -5.9494 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 904.81754 904.81754 904.81754
Ewald -3822.23663 30.51043 -3061.17377 -203.93600 2235.09453 1093.71286
Hartree 5975.87089 9606.88158 6465.67150 -326.52729 1136.50347 194.55290
E(xc) -2772.83983 -2774.79918 -2772.70318 0.99758 5.75796 4.83524
Local -10790.88245-18368.56905-12103.21731 557.64517 -3300.78824 -1209.51758
n-local -1260.32934 -1259.10978 -1258.23393 -8.12381 -0.14143 -5.02409
augment 137.01384 139.33742 140.76934 -0.38464 2.30003 0.23911
Kinetic 11609.90957 11707.01541 11668.11182 -18.28361 -79.38240 -75.00178
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6764054 -13.9156276 -15.9579871 1.3874067 -0.6560718 3.7966697
in kB -12.3028721 -9.1667632 -10.5121446 0.9139386 -0.4321799 2.5010135
external PRESSURE = -10.6605933 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.681E+02 -.709E+01 -.522E+02 0.738E+02 0.642E+01 0.537E+02 -.576E+01 0.664E+00 -.155E+01 0.258E-03 0.258E-03 -.476E-03
0.596E+01 -.260E+02 -.578E+02 -.766E+01 0.277E+02 0.630E+02 0.169E+01 -.166E+01 -.520E+01 -.528E-03 -.454E-03 -.102E-03
0.731E+02 0.117E+02 -.255E-01 -.788E+02 -.126E+02 0.116E+01 0.573E+01 0.821E+00 -.114E+01 0.287E-04 -.160E-04 -.114E-03
-.337E+02 -.271E+02 0.651E+02 0.352E+02 0.295E+02 -.703E+02 -.152E+01 -.249E+01 0.514E+01 -.630E-04 0.520E-03 0.671E-03
-.411E+02 -.185E+02 0.141E+02 0.468E+02 0.196E+02 -.151E+02 -.577E+01 -.111E+01 0.994E+00 0.527E-04 -.134E-03 0.255E-03
-.406E+02 0.213E+02 0.632E+02 0.429E+02 -.227E+02 -.684E+02 -.231E+01 0.133E+01 0.526E+01 -.179E-03 0.160E-03 -.165E-03
0.244E+02 -.177E+02 -.564E+02 -.268E+02 0.190E+02 0.617E+02 0.240E+01 -.137E+01 -.522E+01 0.134E-03 0.463E-03 -.861E-04
0.228E+02 0.495E+02 0.548E+02 -.228E+02 -.545E+02 -.578E+02 0.652E-01 0.502E+01 0.301E+01 0.715E-03 -.205E-03 -.697E-03
0.381E+02 0.214E+02 0.611E+02 -.417E+02 -.220E+02 -.657E+02 0.355E+01 0.617E+00 0.463E+01 0.846E-03 -.873E-03 -.290E-03
-.512E+00 -.458E+02 -.370E+02 0.429E+00 0.509E+02 0.400E+02 0.793E-01 -.507E+01 -.296E+01 0.505E-03 -.175E-04 0.375E-03
-.280E+02 -.335E+02 -.464E+02 0.313E+02 0.340E+02 0.512E+02 -.337E+01 -.474E+00 -.475E+01 0.514E-03 -.414E-03 0.157E-04
0.378E+02 -.158E+02 -.444E+02 -.399E+02 0.171E+02 0.497E+02 0.208E+01 -.137E+01 -.535E+01 -.933E-03 0.578E-04 0.419E-03
0.437E+02 -.294E+02 -.180E+02 -.485E+02 0.325E+02 0.184E+02 0.482E+01 -.311E+01 -.431E+00 -.555E-03 0.163E-03 -.397E-04
-.142E+02 0.260E+02 0.245E+02 0.164E+02 -.276E+02 -.296E+02 -.220E+01 0.151E+01 0.507E+01 0.647E-03 0.960E-04 -.185E-03
-.399E+02 0.358E+02 0.207E+02 0.448E+02 -.387E+02 -.212E+02 -.494E+01 0.291E+01 0.485E+00 0.992E-03 -.559E-03 -.354E-03
0.564E+02 0.249E+01 0.317E+02 -.620E+02 -.433E+01 -.360E+02 0.560E+01 0.184E+01 0.430E+01 0.215E-03 0.748E-03 -.404E-03
0.902E+01 -.179E+02 0.174E+02 -.119E+02 0.197E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 0.141E-03 0.332E-03 -.588E-03
-----------------------------------------------------------------------------------------------
0.840E+01 0.511E+01 0.600E+02 0.471E-12 0.547E-12 -.469E-12 -.842E+01 -.518E+01 -.599E+02 0.236E-03 0.208E-01 -.277E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59089 5.98719 11.81158 0.006135 -0.001208 0.006656
0.29121 6.68319 12.40401 0.001093 -0.003562 -0.000001
0.37767 7.95751 11.82547 0.002555 0.001839 -0.002519
12.76518 8.07394 10.79784 0.001317 -0.003784 -0.001516
1.30541 8.89898 12.25659 -0.009630 -0.001210 -0.005490
2.12643 8.48065 13.29661 -0.004560 -0.003509 0.006506
2.05400 7.19673 0.45290 -0.008794 -0.000576 0.009090
1.13904 6.24734 0.01372 -0.003883 -0.001936 0.002120
2.90769 7.16580 1.66768 -0.000295 -0.003233 0.007694
3.02446 9.30995 0.73165 0.002280 0.001460 0.000876
3.66719 9.06183 3.09631 -0.002266 -0.007285 -0.003634
4.60012 10.08713 3.23752 0.005504 0.005488 -0.000863
4.67981 10.80337 4.43280 0.002662 0.001567 -0.009667
3.82170 10.46994 5.47841 -0.002439 0.005840 0.001625
2.89114 9.43215 5.34432 -0.008562 -0.001629 0.001476
2.81371 8.72755 4.15735 0.002125 0.007529 0.001391
4.46423 12.27224 6.99039 0.001771 0.002430 0.000942
5.85264 12.37179 7.01817 -0.002329 0.001490 0.004388
6.43679 0.03212 7.58480 -0.003940 0.002981 0.010898
5.62729 1.04223 8.10639 0.002390 0.000775 -0.004778
4.23431 0.95046 8.03310 0.004678 -0.001280 0.002753
3.65780 13.29720 7.47105 0.009564 0.000016 0.001435
7.18423 2.06624 9.79730 0.001003 0.001543 0.004244
7.30270 3.43598 10.36689 -0.005259 0.001212 -0.001746
6.34266 4.24898 9.75625 -0.000694 0.007979 0.005038
5.65645 3.45198 8.71900 0.000377 0.004168 -0.001943
6.13431 5.57867 10.10836 0.002310 -0.000727 -0.001280
7.00607 6.06166 11.07524 0.002910 0.000167 0.002036
7.98643 5.25671 11.66076 0.006843 -0.000343 0.005402
8.16031 3.91285 11.35123 -0.000201 0.004762 0.008708
8.84082 6.11212 12.50997 0.002492 0.002077 0.004447
7.19847 7.45503 11.55655 -0.001672 -0.001409 -0.001079
9.26248 8.56751 12.49013 0.006527 0.009714 0.008429
10.27194 8.50942 0.05401 -0.002523 0.006943 -0.009743
11.26614 9.47818 0.07108 -0.007130 0.004263 -0.008990
11.23180 10.52774 12.55988 0.002159 -0.000752 -0.000752
10.19016 10.63176 11.63911 0.000921 -0.011160 -0.002655
9.20654 9.64948 11.59699 0.002672 -0.001294 -0.004724
12.58926 11.97299 0.39239 0.001136 -0.003199 -0.001059
0.45841 12.10152 0.76558 0.011518 -0.005863 -0.017385
0.77966 12.49864 2.06863 -0.004912 0.001734 0.000939
13.21980 12.79967 2.95960 0.002907 -0.000706 0.017621
11.88467 12.77801 2.53299 0.004518 -0.001417 -0.012358
11.56381 12.35045 1.26143 0.004468 -0.002135 -0.001745
12.56964 12.31179 5.25164 0.000865 0.001836 -0.010885
12.61945 13.02812 6.53038 -0.002514 0.004274 0.000690
0.20177 0.47881 6.46611 0.002740 -0.001401 -0.011227
0.68586 0.53120 5.04281 0.006109 0.002128 0.001199
0.61885 1.17125 7.59920 0.000937 0.002500 -0.000051
13.31785 0.96728 8.74578 -0.002235 0.006096 0.006571
12.15349 0.20437 8.71921 -0.000517 0.001039 -0.000917
11.79148 12.88932 7.63208 -0.005531 -0.000431 0.003010
11.45576 0.31178 10.01153 0.000995 0.000175 0.004479
0.04649 1.49361 10.15930 0.002938 0.007576 -0.003925
11.92405 1.47367 12.16982 0.007912 -0.001101 -0.012722
10.57409 1.48662 12.56629 -0.001217 -0.001160 0.000665
10.21049 1.93185 0.43160 -0.002781 -0.001179 0.003878
11.18515 2.39721 1.31522 0.000315 -0.000004 0.001839
12.52986 2.36464 0.94202 0.000515 0.001283 0.014054
12.90236 1.89224 13.09142 -0.009361 -0.002576 -0.001301
9.78832 3.38870 3.06354 -0.005332 0.002513 0.000752
8.84458 4.02690 2.25095 0.009508 -0.005311 0.015776
7.77161 4.70593 2.83253 0.006486 -0.001100 0.015281
7.63578 4.75005 4.21802 -0.001099 -0.002165 -0.011002
8.57486 4.09497 5.02748 -0.004478 0.006934 -0.002552
9.64182 3.41233 4.45823 -0.014787 0.012267 -0.016167
5.40116 5.37888 5.37205 -0.008498 0.002415 0.000472
5.12685 6.52032 6.31817 -0.001506 -0.000638 -0.002410
6.23721 7.37371 6.30882 -0.004551 0.000945 0.002542
7.18038 6.88407 5.28134 -0.006005 -0.000038 0.002427
6.38587 8.45182 7.17773 -0.002581 -0.001386 -0.002641
5.31709 8.65749 8.03796 -0.004723 0.000604 -0.002952
4.16235 7.87360 7.99726 -0.005314 0.002427 0.001019
4.03463 6.77208 7.14832 -0.000358 0.002025 -0.004274
3.16035 8.49799 8.90638 -0.000220 0.004232 0.001160
5.11885 9.75747 9.01088 -0.002439 0.003063 0.001421
3.05713 10.79026 9.97511 -0.003601 -0.003623 -0.005407
1.69448 10.94598 9.69795 0.003267 -0.001205 0.000628
1.02555 12.11522 10.04855 0.003502 0.001923 -0.000056
1.72989 13.19351 10.59166 -0.001572 -0.003495 -0.004389
3.05988 12.99814 10.97774 -0.003689 -0.001665 0.001621
3.71649 11.80038 10.69705 -0.006851 -0.003536 0.001674
1.49453 3.64473 10.00843 -0.001781 -0.001419 -0.007262
0.09479 3.06753 10.16541 0.012698 -0.007065 -0.038896
12.56717 3.59114 9.17872 0.004920 0.001715 0.000033
12.96364 4.30117 8.09683 -0.001046 -0.002114 -0.007343
0.90126 4.52745 7.81824 0.010325 0.002678 -0.026159
1.85985 4.18403 8.70839 -0.018212 -0.005599 -0.009373
11.07255 5.85805 7.88474 -0.005387 0.003303 0.013385
10.87095 6.99205 6.97897 -0.004587 0.001831 0.011319
11.51631 6.71237 5.76569 -0.001110 -0.006758 -0.002678
12.30195 5.46553 5.94557 -0.009559 0.001495 0.002090
11.39110 7.54276 4.65500 -0.003593 0.003905 0.001468
10.63344 8.68795 4.87720 0.001491 -0.000087 -0.007123
10.11242 9.01623 6.13080 -0.003944 -0.000902 -0.008305
10.18957 8.17470 7.22780 -0.003541 -0.007946 -0.000564
9.33461 10.26458 6.01081 0.001970 -0.011311 0.008494
10.10004 9.67475 3.90315 0.003990 -0.008604 -0.010980
8.61488 11.69902 4.12992 0.001529 -0.000998 -0.007853
7.81700 11.58666 2.98680 0.003749 0.010110 0.020096
7.02334 12.65977 2.58113 0.002498 0.004687 0.015329
7.03139 0.37552 3.32971 0.001301 -0.006586 -0.006354
7.87621 0.50090 4.43806 -0.009525 -0.009949 -0.014314
8.66899 12.90910 4.83274 0.000563 -0.003019 0.001111
5.58167 1.73273 1.93655 0.007110 -0.002581 0.006389
4.39343 2.46091 2.04282 -0.000225 0.004593 0.008516
3.74999 2.87222 0.87860 0.006172 -0.001147 -0.006427
4.27298 2.54952 13.02602 -0.006034 -0.002385 0.003820
5.45698 1.81723 12.94413 0.004630 -0.002999 -0.001114
6.13254 1.41577 0.69286 -0.010489 0.009299 -0.014919
12.04782 6.88135 10.89903 0.004439 -0.000807 0.002443
3.41101 8.48317 1.82256 -0.003452 -0.003398 -0.002355
6.19130 2.15347 8.78673 0.000368 0.000045 0.004881
8.39988 7.44839 12.30896 0.001400 -0.002346 -0.002327
13.40147 13.01045 4.35751 0.003292 -0.002306 -0.003022
12.28063 1.05522 10.85562 0.000365 -0.008180 -0.002265
6.71044 5.63220 4.86376 -0.010991 0.009108 0.009972
3.76140 9.66446 9.44588 0.001866 -0.001031 -0.002953
12.04306 5.02619 7.28895 0.001300 -0.000725 0.004511
9.30951 10.58155 4.64924 0.007634 -0.005713 0.004061
3.78148 11.09783 6.69772 -0.001033 0.010540 0.003856
12.16569 4.86532 12.05631 0.005108 0.000702 0.011669
12.52435 8.97617 10.00807 0.004139 0.001120 0.002399
3.10517 6.23767 2.43674 0.001138 -0.006821 0.003570
3.32923 10.48414 0.59424 -0.001342 -0.003350 -0.010709
12.26220 11.47087 12.54326 0.000918 -0.003155 -0.004029
7.76287 1.05027 10.14174 -0.002614 0.005278 0.002608
4.79668 3.82675 7.93313 0.003651 0.000275 -0.005416
9.76543 5.75320 13.22119 -0.002707 0.002805 0.014377
6.48687 8.42481 11.34095 -0.003495 0.001401 0.002921
10.93999 2.77694 2.62549 -0.004901 -0.002378 -0.003949
11.96290 11.27686 5.00993 -0.001131 0.003539 0.000029
1.51400 1.26874 4.54031 0.005061 0.000320 0.002014
10.34516 13.32118 10.26028 0.000024 0.005492 -0.007206
2.25901 3.72275 10.97661 -0.000852 -0.001612 0.008091
1.23051 1.01096 10.79870 -0.000627 0.004307 -0.006147
4.70300 4.42885 5.08482 -0.010660 0.001842 0.001732
8.17829 7.43877 4.84204 -0.000902 0.009427 0.001929
2.02073 8.09831 9.11551 -0.002382 0.000133 0.002873
5.93000 10.60015 9.34735 -0.002465 -0.002974 0.000728
6.20281 1.44698 3.13976 0.005287 0.007602 0.000598
10.51417 5.64272 8.95924 0.000068 0.004127 0.007656
13.05186 4.90744 5.16412 0.003247 -0.005578 0.006659
8.77834 10.87926 6.91771 0.001216 -0.000347 0.001631
10.24165 9.69858 2.69560 0.001888 0.003227 -0.009868
1.34304 9.90831 11.85289 0.001933 -0.010060 -0.005050
1.04262 5.26178 0.46985 0.005958 0.000368 0.004835
5.23972 10.35545 2.39926 -0.007880 -0.007045 0.001071
5.38573 11.62686 4.52842 -0.005273 -0.021015 -0.002561
2.20833 9.22063 6.16780 0.002401 -0.002197 -0.001538
2.07200 7.93737 4.04169 0.004052 0.008087 -0.007749
6.49363 11.56292 6.67574 0.005188 -0.003930 -0.001100
7.52067 0.08900 7.67224 -0.008543 -0.003838 0.001872
3.61239 1.73608 8.45544 0.002789 0.000372 0.003665
2.58047 13.15446 7.46643 -0.002153 0.000269 -0.000013
5.37298 6.19709 9.63575 0.001481 -0.003083 -0.003294
8.93949 3.30569 11.81228 -0.002387 0.004527 0.004375
10.29404 7.70387 0.78015 0.002301 0.012026 -0.006996
12.04581 9.43521 0.83015 -0.000538 0.007329 -0.004506
10.14365 11.47954 10.95868 0.006165 -0.004393 -0.009855
8.39869 9.73671 10.87135 0.006924 0.000107 -0.003445
1.25253 11.83746 0.06756 0.009705 0.005494 0.005789
1.82220 12.52956 2.38668 -0.002023 -0.001778 0.006099
11.08792 13.07125 3.21641 0.012119 -0.001928 0.002702
10.52388 12.27859 0.94574 0.010662 0.007595 -0.000503
1.48240 1.83397 7.57047 0.001489 -0.004528 -0.006692
10.92846 12.22171 7.66375 0.004576 0.001339 -0.004186
9.80694 1.11422 11.88975 0.008197 -0.000466 -0.003468
9.16296 1.89429 0.72972 0.012138 -0.008334 -0.005323
13.28519 2.68689 1.66051 0.012707 -0.009313 -0.005670
0.48995 1.85106 12.83799 -0.010197 -0.001415 -0.013367
8.98376 4.06184 1.17413 0.003731 0.001303 -0.001531
7.05605 5.23818 2.20334 0.009712 -0.007595 0.008129
8.47674 4.14751 6.11416 -0.006039 0.002910 0.001642
10.39100 2.91210 5.07397 -0.008698 0.003448 0.004386
7.26002 9.10267 7.18672 -0.005013 -0.002015 0.000956
3.13910 6.15508 7.12896 -0.004341 0.001767 0.002567
1.12006 10.14587 9.23811 0.000993 -0.002035 0.002976
13.42744 12.13967 9.88535 0.002782 -0.001306 0.002620
3.58886 0.33211 11.48897 0.000918 -0.004095 0.006751
4.75625 11.68194 10.98881 0.000357 -0.007346 0.003357
13.23804 3.36589 11.17576 -0.012152 0.007649 0.018581
11.51133 3.42067 9.38479 0.003768 0.006151 -0.004863
1.17260 5.00685 6.87697 -0.005804 -0.010378 0.002109
2.91191 4.39949 8.52780 0.005294 0.001708 -0.007285
11.82221 7.29695 3.68399 -0.000608 0.001632 0.000334
9.73880 8.41677 8.19069 0.002381 -0.009781 0.000904
7.79306 10.64889 2.43126 -0.001495 0.013409 0.016890
6.36471 12.54724 1.72168 -0.005680 0.001799 -0.007339
7.86730 1.43666 4.99258 -0.003536 0.010023 -0.003013
9.30612 12.99968 5.71026 -0.005924 0.006820 0.004410
4.00707 2.70990 3.03212 0.005995 0.002297 0.004921
2.83218 3.45783 0.95618 0.010437 -0.009222 0.003971
5.87302 1.53905 11.97545 -0.005545 -0.003566 0.009457
7.07016 0.86652 0.61302 -0.015367 0.005995 0.006546
11.26209 6.62893 10.29135 -0.000257 -0.004936 -0.000256
3.75169 2.87288 12.12717 0.005455 -0.003536 0.005274
-----------------------------------------------------------------------------------
total drift: -0.019911 -0.045631 0.004409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4337147292 eV
energy without entropy= -1428.4808482653 energy(sigma->0) = -1428.44942591
d Force = 0.4127645E-03[ 0.298E-03, 0.527E-03] d Energy = 0.4092101E-03 0.355E-05
d Force = 0.5617360E+00[ 0.562E+00, 0.562E+00] d Ewald = 0.5617371E+00-0.105E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000409 1 .order -0.000413 -0.000527 -0.000298
(g-gl).g = 0.200E-02 g.g = 0.189E-02 gl.gl = 0.340E-02
g(Force) = 0.189E-02 g(Stress)= 0.000E+00 ortho = 0.175E-03
gamma = 0.58750
trial = 0.26409
opt step = 0.60746 (harmonic = 0.60746) maximal distance =0.00145089
next E = -1428.433912 (d E = -0.00061)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.5345015E-04 (-0.8303326E-02)
number of electron 692.0000051 magnetization
augmentation part 29.5164880 magnetization
free energy = -0.142843377548E+04 energy without entropy= -0.142848094793E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1265093E-03 (-0.1687219E-03)
number of electron 692.0000051 magnetization
augmentation part 29.5167211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
0.9894
free energy = -0.142843390199E+04 energy without entropy= -0.142848104335E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.1244567E-04 (-0.5246502E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5167175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
0.9497 1.9641
free energy = -0.142843388954E+04 energy without entropy= -0.142848108381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.8130155E-06 (-0.3016774E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5167175 magnetization
free energy = -0.142843388873E+04 energy without entropy= -0.142848102100E+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 -57.1059 2 -55.1927 3 -55.2116 4 -57.1287 5 -55.0504
6 -55.2580 7 -55.2737 8 -55.1583 9 -57.1952 10 -57.2181
11 -55.3126 12 -54.3945 13 -54.2757 14 -55.8260 15 -54.3308
16 -54.4477 17 -55.6372 18 -54.2197 19 -54.3163 20 -55.3622
21 -54.3712 22 -54.2088 23 -57.3823 24 -55.4919 25 -55.4863
26 -57.4239 27 -55.3899 28 -55.4968 29 -55.4623 30 -55.3123
31 -57.3584 32 -57.4069 33 -55.2749 34 -54.0798 35 -54.0327
36 -55.3873 37 -53.8367 38 -54.1005 39 -55.5308 40 -54.0974
41 -54.2655 42 -55.2118 43 -54.2293 44 -54.0852 45 -57.2652
46 -55.2952 47 -55.3740 48 -57.2559 49 -55.2407 50 -55.4447
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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 904.81754 904.81754 904.81754
Ewald -3822.84166 29.55234 -3060.34045 -204.28342 2234.89412 1093.77388
Hartree 5975.55373 9606.54880 6465.62954 -326.83197 1136.30472 194.87512
E(xc) -2772.83962 -2774.80072 -2772.69752 0.99832 5.75782 4.83386
Local -10790.03174-18367.42042-12103.84640 558.28186 -3300.36009 -1209.98911
n-local -1260.32360 -1259.10345 -1258.23467 -8.11844 -0.13694 -5.02157
augment 137.01166 139.33253 140.76260 -0.38427 2.29993 0.23891
Kinetic 11609.97393 11707.08110 11667.93373 -18.33745 -79.40883 -74.95524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6797660 -13.9922960 -15.9756368 1.3246449 -0.6492627 3.7558557
in kB -12.3050858 -9.2172677 -10.5237711 0.8725949 -0.4276945 2.4741277
external PRESSURE = -10.6820415 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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-----------------------------------------------------------------------------------------------
0.837E+01 0.528E+01 0.599E+02 -.894E-12 -.134E-11 0.284E-12 -.838E+01 -.531E+01 -.599E+02 -.131E-01 -.111E-01 -.117E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59102 5.98715 11.81198 -0.012340 -0.030303 0.005722
0.29129 6.68283 12.40423 -0.002915 0.002772 -0.006642
0.37775 7.95713 11.82556 -0.002211 0.002895 -0.006103
12.76526 8.07378 10.79789 -0.001796 -0.015925 0.002587
1.30528 8.89870 12.25649 -0.003269 0.003486 -0.003352
2.12631 8.48044 13.29656 -0.001497 -0.003017 0.010361
2.05374 7.19657 0.45290 -0.003147 0.000680 0.015304
1.13894 6.24707 0.01385 -0.000909 -0.002824 0.005192
2.90752 7.16557 1.66782 -0.002944 0.006113 -0.005194
3.02459 9.30968 0.73162 0.000941 0.011618 -0.004023
3.66708 9.06162 3.09612 0.006104 0.004047 0.002906
4.60007 10.08691 3.23736 0.005413 0.005616 0.004702
4.67972 10.80312 4.43273 0.006648 0.008711 -0.006364
3.82161 10.47030 5.47864 -0.008466 -0.007195 -0.006682
2.89101 9.43228 5.34446 -0.002692 0.004331 -0.002050
2.81383 8.72791 4.15735 -0.006371 -0.001037 0.003125
4.46435 12.27244 6.99046 -0.003558 -0.004709 0.001756
5.85269 12.37170 7.01847 -0.000519 0.002278 0.003533
6.43673 0.03204 7.58520 -0.003112 0.006967 0.008743
5.62732 1.04248 8.10644 0.006236 -0.000507 -0.001068
4.23435 0.95053 8.03330 0.010617 -0.001292 0.000592
3.65797 13.29721 7.47131 0.004796 0.005409 0.002266
7.18418 2.06648 9.79743 0.011187 -0.014525 0.011382
7.30274 3.43610 10.36705 -0.004080 0.006551 0.001819
6.34273 4.24917 9.75629 0.005073 0.009004 0.010574
5.65666 3.45241 8.71911 0.006986 -0.005504 0.001827
6.13452 5.57877 10.10838 -0.001448 0.008496 0.000076
7.00614 6.06192 11.07545 0.001074 -0.006607 -0.002019
7.98643 5.25700 11.66118 0.003078 -0.004338 0.000044
8.16019 3.91309 11.35158 0.004320 -0.000592 0.008994
8.84077 6.11241 12.51019 0.003975 -0.003682 0.008847
7.19850 7.45505 11.55671 -0.011090 0.009730 -0.005111
9.26220 8.56762 12.49016 0.017152 0.018630 0.006568
10.27212 8.50986 0.05375 -0.010670 -0.000337 -0.008287
11.26634 9.47849 0.07056 -0.006905 0.004478 -0.007093
11.23196 10.52792 12.55928 -0.001430 -0.004488 -0.001627
10.19046 10.63164 11.63833 -0.000873 -0.011459 0.000362
9.20675 9.64947 11.59663 -0.003811 -0.006871 -0.004027
12.58961 11.97270 0.39160 0.003255 0.002086 0.007637
0.45881 12.10138 0.76488 0.004729 -0.008188 -0.021453
0.78001 12.49840 2.06781 -0.005644 0.003541 0.011580
13.22026 12.79936 2.95900 0.005784 0.001112 0.027647
11.88521 12.77795 2.53231 0.002904 -0.003139 -0.012321
11.56431 12.35043 1.26074 0.007867 -0.003180 -0.001862
12.56966 12.31185 5.25156 0.008827 0.001086 -0.023106
12.61952 13.02815 6.53024 0.006327 0.007677 -0.007736
0.20200 0.47882 6.46612 -0.001755 -0.006967 -0.024130
0.68623 0.53135 5.04278 0.004422 -0.003390 -0.007408
0.61896 1.17115 7.59904 0.008582 0.008363 -0.000824
13.31806 0.96740 8.74544 -0.013555 0.001198 0.018185
12.15360 0.20435 8.71899 0.002191 0.005537 0.004486
11.79174 12.88937 7.63177 -0.020541 -0.008124 0.012059
11.45575 0.31188 10.01147 0.003203 0.000597 -0.000229
0.04664 1.49362 10.15901 0.001687 0.010833 0.004776
11.92411 1.47384 12.16987 0.011830 -0.002183 -0.012284
10.57435 1.48663 12.56652 -0.009646 -0.000137 0.004866
10.21068 1.93170 0.43204 0.000927 -0.002094 -0.002774
11.18511 2.39724 1.31576 0.003049 -0.001487 -0.003294
12.52988 2.36454 0.94268 0.000172 -0.001978 -0.000303
12.90225 1.89222 13.09182 -0.010877 -0.002421 -0.000891
9.78833 3.38874 3.06405 -0.006762 0.003795 -0.004373
8.84486 4.02680 2.25120 0.003127 -0.000913 0.015470
7.77177 4.70583 2.83273 0.003761 -0.000378 0.011481
7.63541 4.75013 4.21820 -0.003711 0.000046 -0.016516
8.57443 4.09522 5.02766 -0.007708 0.008636 0.002747
9.64143 3.41270 4.45858 -0.006792 0.006283 -0.010934
5.40077 5.37924 5.37200 -0.027213 -0.020500 -0.004326
5.12651 6.52035 6.31805 -0.001223 0.004767 0.001650
6.23687 7.37374 6.30885 -0.006321 0.002657 0.002296
7.18005 6.88426 5.28125 -0.015715 -0.000496 0.011680
6.38543 8.45184 7.17784 0.006859 -0.000807 -0.008117
5.31690 8.65753 8.03803 -0.010605 -0.007123 -0.005039
4.16207 7.87353 7.99728 -0.001820 0.006216 0.001821
4.03433 6.77221 7.14825 -0.005122 -0.004071 -0.004515
3.16011 8.49786 8.90642 0.006569 0.008584 0.002666
5.11885 9.75727 9.01077 -0.009954 0.008209 0.008340
3.05700 10.79042 9.97532 -0.000931 -0.014388 -0.011294
1.69435 10.94605 9.69803 0.002654 -0.006036 -0.001627
1.02547 12.11530 10.04867 0.003929 -0.000037 -0.002085
1.72982 13.19357 10.59172 -0.002655 -0.005151 -0.004604
3.05963 12.99810 10.97802 0.000993 -0.001073 0.002413
3.71629 11.80042 10.69743 -0.004382 -0.008475 -0.000124
1.49460 3.64460 10.00750 0.022035 0.000788 0.062766
0.09472 3.06773 10.16597 0.025114 -0.012622 -0.081967
12.56726 3.59110 9.17861 0.004603 0.004176 0.001687
12.96327 4.30101 8.09637 0.013831 -0.008843 0.000174
0.90114 4.52694 7.81778 0.001596 0.007568 -0.026664
1.85982 4.18403 8.70794 -0.014127 -0.010840 -0.007829
11.07255 5.85794 7.88473 -0.008948 0.004353 0.007404
10.87092 6.99185 6.97874 -0.008257 0.002863 0.020145
11.51619 6.71213 5.76551 -0.001604 -0.002973 -0.004655
12.30156 5.46542 5.94563 0.011041 -0.012085 -0.017662
11.39107 7.54270 4.65487 -0.007014 0.004852 0.009667
10.63340 8.68786 4.87727 0.002013 -0.000598 -0.013778
10.11242 9.01611 6.13088 -0.006766 -0.004823 -0.000945
10.18941 8.17438 7.22787 0.001160 -0.006715 -0.008958
9.33440 10.26438 6.01131 0.015827 -0.018070 -0.013937
10.10002 9.67466 3.90276 0.001565 -0.009009 0.035823
8.61509 11.69927 4.13034 -0.000029 -0.014925 -0.010526
7.81690 11.58683 2.98737 0.001793 0.018913 0.017663
7.02313 12.65989 2.58134 0.005142 0.001026 0.013615
7.03145 0.37571 3.32973 -0.003231 0.000254 -0.004352
7.87608 0.50109 4.43818 -0.003674 -0.011994 -0.010454
8.66896 12.90926 4.83301 -0.001699 0.003891 -0.000036
5.58180 1.73276 1.93658 0.002017 0.004617 0.009876
4.39368 2.46111 2.04301 -0.000956 0.002819 0.003084
3.75038 2.87208 0.87869 -0.011621 0.008789 0.006231
4.27266 2.54939 13.02624 -0.002229 -0.001962 -0.007950
5.45644 1.81738 12.94395 0.023475 -0.015435 0.004805
6.13222 1.41612 0.69280 -0.010144 0.005834 -0.023278
12.04764 6.88101 10.89935 0.002805 0.006548 -0.005346
3.41087 8.48304 1.82267 -0.005959 -0.006760 -0.009985
6.19144 2.15379 8.78696 -0.002933 -0.007146 -0.001155
8.39975 7.44848 12.30902 0.006766 0.003152 0.002249
13.40177 13.01037 4.35725 0.003024 0.001095 -0.002179
12.28074 1.05530 10.85548 -0.001272 -0.008644 0.000084
6.70977 5.63239 4.86379 0.003617 0.006160 0.000830
3.76131 9.66428 9.44586 -0.001366 0.008115 0.001170
12.04282 5.02604 7.28867 -0.000205 -0.002490 0.009882
9.30966 10.58128 4.64961 -0.001877 0.009883 -0.006181
3.78120 11.09808 6.69780 0.004263 0.015641 0.005030
12.16547 4.86501 12.05680 0.016154 0.024775 0.006494
12.52457 8.97588 10.00806 0.002571 0.003710 0.001089
3.10527 6.23746 2.43654 0.002285 -0.015302 0.012939
3.32956 10.48394 0.59376 -0.004739 -0.016699 -0.006223
12.26230 11.47079 12.54265 0.006480 0.000949 -0.010527
7.76283 1.05029 10.14211 -0.011294 0.020093 -0.003531
4.79714 3.82690 7.93314 -0.007681 0.005818 -0.013840
9.76515 5.75331 13.22170 -0.002232 0.005806 0.012005
6.48679 8.42489 11.34097 0.002304 -0.004941 0.005065
10.93982 2.77696 2.62576 -0.002072 -0.002350 0.007798
11.96334 11.27675 5.00954 -0.004344 0.004686 0.004069
1.51452 1.26868 4.54010 0.000501 -0.001140 0.006740
10.34501 13.32149 10.26009 0.003213 0.005184 -0.006409
2.25906 3.72285 10.97686 -0.032282 -0.004177 -0.046047
1.23061 1.01094 10.79861 -0.004362 0.008877 -0.007162
4.70224 4.42901 5.08488 0.005410 0.019952 0.006580
8.17790 7.43909 4.84223 0.004160 0.007778 -0.002610
2.02061 8.09821 9.11575 -0.010115 -0.002694 0.002810
5.92982 10.60002 9.34745 -0.000318 -0.003037 -0.000634
6.20306 1.44751 3.13967 0.012067 -0.001310 0.001557
10.51408 5.64241 8.95909 0.000528 0.005722 0.010362
13.05190 4.90713 5.16422 -0.010818 0.005097 0.018824
8.77837 10.87934 6.91785 -0.006291 0.005235 0.014813
10.24178 9.69881 2.69566 0.004297 0.003515 -0.039778
1.34322 9.90807 11.85271 0.000545 -0.012680 -0.004834
1.04261 5.26157 0.46994 0.005778 -0.002251 0.006403
5.24005 10.35530 2.39944 -0.008231 -0.007449 -0.000346
5.38596 11.62655 4.52842 -0.008834 -0.025038 -0.004051
2.20804 9.22056 6.16770 0.001928 -0.002063 -0.000380
2.07212 7.93765 4.04155 0.004530 0.009410 -0.006180
6.49374 11.56282 6.67603 0.004159 -0.002665 -0.000598
7.52058 0.08885 7.67232 -0.006806 -0.003113 0.003302
3.61267 1.73624 8.45545 -0.001511 0.003292 0.005815
2.58057 13.15474 7.46675 -0.000442 -0.001302 -0.000637
5.37314 6.19728 9.63560 0.005378 -0.005913 -0.000724
8.93946 3.30573 11.81273 -0.007453 0.008672 0.001360
10.29416 7.70448 0.78011 0.003192 0.012140 -0.007400
12.04620 9.43563 0.82948 -0.001706 0.006824 -0.004561
10.14388 11.47914 10.95760 0.006495 -0.003336 -0.009963
8.39874 9.73651 10.87102 0.009158 0.000779 -0.002313
1.25315 11.83759 0.06710 0.010519 0.004156 0.003104
1.82253 12.52921 2.38579 -0.000444 -0.001305 0.006736
11.08840 13.07118 3.21557 0.011167 -0.001163 0.004383
10.52444 12.27900 0.94508 0.007616 0.006684 -0.001219
1.48257 1.83371 7.57027 0.002851 -0.003228 -0.006596
10.92852 12.22154 7.66337 0.011634 0.007116 -0.004039
9.80686 1.11422 11.89034 0.009895 -0.000186 -0.004392
9.16322 1.89406 0.73007 0.009207 -0.008735 -0.005071
13.28569 2.68656 1.66058 0.012726 -0.007852 -0.001311
0.48980 1.85089 12.83833 -0.009234 -0.000564 -0.012682
8.98426 4.06174 1.17431 0.002658 0.001248 0.002292
7.05624 5.23775 2.20322 0.009776 -0.006996 0.008578
8.47589 4.14783 6.11432 -0.004050 0.001920 0.001256
10.39037 2.91260 5.07479 -0.008782 0.003533 0.002630
7.25976 9.10261 7.18679 -0.007824 -0.003770 0.001028
3.13867 6.15511 7.12897 -0.000125 0.004824 0.002212
1.11987 10.14579 9.23804 0.004825 0.003183 0.005957
13.42745 12.13970 9.88535 0.000216 -0.000477 0.002431
3.58876 0.33185 11.48932 0.000915 -0.001592 0.007556
4.75604 11.68168 10.98921 -0.000504 -0.005853 0.003576
13.23800 3.36594 11.17559 -0.015349 0.013145 0.036740
11.51158 3.42080 9.38484 -0.001568 0.005206 -0.003826
1.17246 5.00640 6.87670 -0.004715 -0.008516 -0.002515
2.91196 4.39935 8.52747 0.004225 0.002740 -0.008430
11.82207 7.29709 3.68396 0.001835 0.000011 -0.004971
9.73895 8.41639 8.19086 0.001154 -0.009602 0.001980
7.79292 10.64934 2.43179 -0.001309 0.005973 0.014025
6.36445 12.54758 1.72168 -0.001862 0.000295 -0.002693
7.86746 1.43698 4.99265 -0.004426 0.007675 -0.004567
9.30607 12.99991 5.71037 -0.003608 0.008124 0.008461
4.00722 2.71019 3.03208 0.004892 0.003601 0.009371
2.83249 3.45776 0.95628 0.012468 -0.010433 0.004392
5.87286 1.53872 11.97545 -0.008829 -0.001194 0.011115
7.06961 0.86674 0.61300 -0.010483 0.004109 0.004541
11.26169 6.62856 10.29141 0.010363 -0.003287 0.008572
3.75172 2.87266 12.12740 -0.001477 -0.000138 0.000476
-----------------------------------------------------------------------------------
total drift: -0.026152 -0.040349 0.007031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4338887291 eV
energy without entropy= -1428.4810209987 energy(sigma->0) = -1428.44959949
d Force = 0.1714712E-03[-0.447E-04, 0.388E-03] d Energy = 0.1739999E-03-0.253E-05
d Force = 0.7298161E+00[ 0.729E+00, 0.730E+00] d Ewald = 0.7298160E+00 0.106E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2457715E-03 (-0.3074603E-02)
number of electron 692.0000051 magnetization
augmentation part 29.5166815 magnetization
free energy = -0.142843413531E+04 energy without entropy= -0.142848133675E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.4818687E-04 (-0.6316351E-04)
number of electron 692.0000051 magnetization
augmentation part 29.5169302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9665
0.9665
free energy = -0.142843418350E+04 energy without entropy= -0.142848137414E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) : 0.3646630E-05 (-0.1609180E-05)
number of electron 692.0000051 magnetization
augmentation part 29.5169302 magnetization
free energy = -0.142843417985E+04 energy without entropy= -0.142848138690E+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 -57.1062 2 -55.1929 3 -55.2114 4 -57.1277 5 -55.0501
6 -55.2578 7 -55.2737 8 -55.1587 9 -57.1953 10 -57.2180
11 -55.3125 12 -54.3943 13 -54.2751 14 -55.8261 15 -54.3307
16 -54.4471 17 -55.6372 18 -54.2197 19 -54.3160 20 -55.3619
21 -54.3711 22 -54.2086 23 -57.3823 24 -55.4919 25 -55.4866
26 -57.4240 27 -55.3899 28 -55.4966 29 -55.4622 30 -55.3121
31 -57.3585 32 -57.4071 33 -55.2746 34 -54.0794 35 -54.0322
36 -55.3871 37 -53.8370 38 -54.1005 39 -55.5307 40 -54.0979
41 -54.2656 42 -55.2114 43 -54.2286 44 -54.0846 45 -57.2648
46 -55.2952 47 -55.3741 48 -57.2560 49 -55.2410 50 -55.4447
51 -55.2160 52 -55.1636 53 -56.9052 54 -57.4535 55 -55.3352
56 -54.1661 57 -54.2530 58 -55.6590 59 -54.1382 60 -54.2358
61 -55.9398 62 -54.3462 63 -54.5227 64 -55.3628 65 -54.6314
66 -54.4756 67 -57.1730 68 -55.3513 69 -55.3551 70 -57.2434
71 -55.1965 72 -55.2984 73 -55.3442 74 -55.2746 75 -57.2854
76 -57.1345 77 -55.2734 78 -54.1375 79 -54.1880 80 -55.7135
81 -54.0958 82 -54.1507 83 -56.4102 84 -54.9847 85 -54.9835
86 -56.0032 87 -55.1446 88 -54.5827 89 -57.8271 90 -55.5588
91 -55.5654 92 -57.6770 93 -55.3703 94 -55.3976 95 -55.3817
96 -55.3631 97 -57.3093 98 -57.2466 99 -55.3983 100 -54.5002
101 -54.3832 102 -55.8132 103 -54.2684 104 -54.4761 105 -55.4070
106 -53.7338 107 -53.7979 108 -53.5945 109 -53.9290 110 -53.9957
111 -70.2316 112 -70.5705 113 -70.8685 114 -70.8297 115 -70.6407
116 -70.5297 117 -70.5551 118 -70.6535 119 -71.1439 120 -70.7543
121 -77.2297 122 -75.7995 123 -75.7731 124 -75.8988 125 -75.9567
126 -76.8197 127 -76.0555 128 -76.1490 129 -76.1043 130 -76.1133
131 -77.2743 132 -76.0447 133 -75.8933 134 -75.4905 135 -75.7146
136 -77.1588 137 -75.8027 138 -75.9807 139 -75.9743 140 -75.8443
141 -77.0736 142 -76.6520 143 -76.3997 144 -76.0250 145 -75.9401
146 -37.9138 147 -38.0651 148 -37.5795 149 -37.5863 150 -37.7144
151 -37.7244 152 -37.4455 153 -37.4656 154 -37.7140 155 -37.6142
156 -38.3660 157 -38.1728 158 -37.2390 159 -37.3732 160 -36.9168
161 -37.2371 162 -37.2978 163 -37.3812 164 -37.5365 165 -37.3973
166 -38.2515 167 -38.0816 168 -37.2078 169 -37.6812 170 -37.3728
171 -37.3981 172 -37.5853 173 -37.6853 174 -37.9982 175 -37.8350
176 -38.1373 177 -38.2261 178 -37.2344 179 -37.6414 180 -37.3311
181 -37.1635 182 -37.8370 183 -38.0645 184 -38.1461 185 -37.7074
186 -38.2908 187 -38.3249 188 -37.6605 189 -37.6963 190 -37.5582
191 -37.7771 192 -36.8289 193 -36.9887 194 -37.2898 195 -37.5253
196 -39.8173 197 -36.7655
E-fermi : -0.3367 XC(G=0): -7.3937 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9450 2.00000
2 -22.6457 2.00000
3 -22.6369 2.00000
4 -22.6136 2.00000
5 -22.5880 2.00000
6 -22.5373 2.00000
7 -22.5038 2.00000
8 -22.4912 2.00000
9 -22.4168 2.00000
10 -22.3965 2.00000
11 -22.3593 2.00000
12 -22.3535 2.00000
13 -22.3110 2.00000
14 -22.2539 2.00000
15 -22.1808 2.00000
16 -22.0602 2.00000
17 -22.0448 2.00000
18 -21.9358 2.00000
19 -21.8802 2.00000
20 -21.8489 2.00000
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22 -21.8126 2.00000
23 -21.7575 2.00000
24 -21.6959 2.00000
25 -21.4460 2.00000
26 -20.2344 2.00000
27 -19.9164 2.00000
28 -19.8528 2.00000
29 -19.8328 2.00000
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31 -19.6969 2.00000
32 -19.6878 2.00000
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35 -19.3376 2.00000
36 -18.1207 2.00000
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40 -17.7066 2.00000
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51 -15.9757 2.00000
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63 -14.7037 2.00000
64 -14.6791 2.00000
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72 -13.9941 2.00000
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80 -13.3331 2.00000
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82 -12.8747 2.00000
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88 -12.4564 2.00000
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93 -11.9316 2.00000
94 -11.6969 2.00000
95 -11.6677 2.00000
96 -11.5744 2.00000
97 -11.4167 2.00000
98 -11.4033 2.00000
99 -11.2694 2.00000
100 -11.1723 2.00000
101 -11.1306 2.00000
102 -11.0257 2.00000
103 -10.9986 2.00000
104 -10.9544 2.00000
105 -10.9321 2.00000
106 -10.8556 2.00000
107 -10.7935 2.00000
108 -10.6436 2.00000
109 -10.6076 2.00000
110 -10.5228 2.00000
111 -10.5006 2.00000
112 -10.4849 2.00000
113 -10.3742 2.00000
114 -10.3327 2.00000
115 -10.2903 2.00000
116 -10.2272 2.00000
117 -10.2176 2.00000
118 -10.1575 2.00000
119 -10.1352 2.00000
120 -10.0573 2.00000
121 -10.0055 2.00000
122 -9.9610 2.00000
123 -9.8722 2.00000
124 -9.7508 2.00000
125 -9.6665 2.00000
126 -9.5255 2.00000
127 -9.4222 2.00000
128 -9.3727 2.00000
129 -9.2788 2.00000
130 -9.1705 2.00000
131 -9.1327 2.00000
132 -9.0717 2.00000
133 -9.0538 2.00000
134 -8.9977 2.00000
135 -8.9076 2.00000
136 -8.8114 2.00000
137 -8.7721 2.00000
138 -8.7538 2.00000
139 -8.7385 2.00000
140 -8.6593 2.00000
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142 -8.4213 2.00000
143 -8.3558 2.00000
144 -8.2989 2.00000
145 -8.2346 2.00000
146 -8.0951 2.00000
147 -8.0614 2.00000
148 -8.0384 2.00000
149 -7.9681 2.00000
150 -7.8641 2.00000
151 -7.8191 2.00000
152 -7.8028 2.00000
153 -7.7546 2.00000
154 -7.7453 2.00000
155 -7.6713 2.00000
156 -7.6292 2.00000
157 -7.5845 2.00000
158 -7.5286 2.00000
159 -7.4848 2.00000
160 -7.3813 2.00000
161 -7.3424 2.00000
162 -7.2981 2.00000
163 -7.2536 2.00000
164 -7.1676 2.00000
165 -7.1510 2.00000
166 -7.1125 2.00000
167 -7.0973 2.00000
168 -7.0749 2.00000
169 -7.0717 2.00000
170 -7.0583 2.00000
171 -7.0063 2.00000
172 -6.9845 2.00000
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174 -6.9615 2.00000
175 -6.9198 2.00000
176 -6.8888 2.00000
177 -6.8691 2.00000
178 -6.8460 2.00000
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180 -6.7763 2.00000
181 -6.7653 2.00000
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183 -6.7004 2.00000
184 -6.6927 2.00000
185 -6.6407 2.00000
186 -6.6381 2.00000
187 -6.6147 2.00000
188 -6.5899 2.00000
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190 -6.5271 2.00000
191 -6.4730 2.00000
192 -6.4323 2.00000
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195 -6.3534 2.00000
196 -6.3336 2.00000
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198 -6.3107 2.00000
199 -6.2911 2.00000
200 -6.2457 2.00000
201 -6.2268 2.00000
202 -6.1831 2.00000
203 -6.1476 2.00000
204 -6.1326 2.00000
205 -6.1031 2.00000
206 -6.0785 2.00000
207 -6.0639 2.00000
208 -6.0521 2.00000
209 -6.0059 2.00000
210 -5.9879 2.00000
211 -5.9599 2.00000
212 -5.9491 2.00000
213 -5.9042 2.00000
214 -5.8969 2.00000
215 -5.8714 2.00000
216 -5.8612 2.00000
217 -5.8445 2.00000
218 -5.8186 2.00000
219 -5.8092 2.00000
220 -5.7777 2.00000
221 -5.7521 2.00000
222 -5.7241 2.00000
223 -5.7089 2.00000
224 -5.6647 2.00000
225 -5.6451 2.00000
226 -5.6352 2.00000
227 -5.5918 2.00000
228 -5.5706 2.00000
229 -5.5278 2.00000
230 -5.5038 2.00000
231 -5.4862 2.00000
232 -5.4694 2.00000
233 -5.4647 2.00000
234 -5.4153 2.00000
235 -5.4055 2.00000
236 -5.3500 2.00000
237 -5.3249 2.00000
238 -5.3066 2.00000
239 -5.2773 2.00000
240 -5.2597 2.00000
241 -5.2360 2.00000
242 -5.2067 2.00000
243 -5.1874 2.00000
244 -5.1561 2.00000
245 -5.1337 2.00000
246 -5.1225 2.00000
247 -5.0722 2.00000
248 -5.0537 2.00000
249 -5.0451 2.00000
250 -5.0298 2.00000
251 -5.0083 2.00000
252 -4.9606 2.00000
253 -4.9274 2.00000
254 -4.9177 2.00000
255 -4.8859 2.00000
256 -4.8661 2.00000
257 -4.8014 2.00000
258 -4.7881 2.00000
259 -4.7701 2.00000
260 -4.7382 2.00000
261 -4.7221 2.00000
262 -4.6824 2.00000
263 -4.6455 2.00000
264 -4.5966 2.00000
265 -4.5779 2.00000
266 -4.5126 2.00000
267 -4.4422 2.00000
268 -4.3547 2.00000
269 -4.2901 2.00000
270 -4.2677 2.00000
271 -4.2465 2.00000
272 -4.1034 2.00000
273 -4.0986 2.00000
274 -4.0612 2.00000
275 -4.0348 2.00000
276 -3.9485 2.00000
277 -3.9450 2.00000
278 -3.8217 2.00000
279 -3.7682 2.00000
280 -3.6511 2.00000
281 -3.5599 2.00000
282 -3.5227 2.00000
283 -3.4097 2.00000
284 -3.3962 2.00000
285 -3.3715 2.00000
286 -3.3513 2.00000
287 -3.2140 2.00000
288 -3.0888 2.00000
289 -3.0185 2.00000
290 -2.9394 2.00000
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294 -2.8230 2.00000
295 -2.8025 2.00000
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300 -2.6319 2.00000
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302 -2.5819 2.00000
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304 -2.5150 2.00000
305 -2.4673 2.00000
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307 -2.4254 2.00000
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310 -2.3250 2.00000
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312 -2.2732 2.00000
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315 -2.1890 2.00000
316 -2.1725 2.00000
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318 -2.0308 2.00000
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341 -1.1572 2.00000
342 -0.8513 2.00166
343 -0.6764 2.03721
344 -0.6006 2.06848
345 -0.4979 1.98320
346 -0.4738 1.90946
347 0.5365 -0.00000
348 0.6315 -0.00000
349 0.8300 -0.00000
350 0.8909 -0.00000
351 1.0688 -0.00000
352 1.1979 -0.00000
353 1.6507 -0.00000
354 1.6708 -0.00000
355 1.8217 -0.00000
356 1.8452 -0.00000
357 1.8975 -0.00000
358 1.9567 -0.00000
359 1.9755 -0.00000
360 2.1600 -0.00000
361 2.2224 -0.00000
362 2.7307 -0.00000
363 2.9652 -0.00000
364 3.0648 -0.00000
365 3.0764 -0.00000
366 3.1277 -0.00000
367 3.2169 -0.00000
368 3.2414 -0.00000
369 3.2751 -0.00000
370 3.3575 -0.00000
371 3.3694 -0.00000
372 3.4133 -0.00000
373 3.4372 -0.00000
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375 3.5986 -0.00000
376 3.6042 -0.00000
377 3.6423 -0.00000
378 3.6734 -0.00000
379 3.7454 -0.00000
380 3.8365 -0.00000
381 3.8711 -0.00000
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383 4.1217 -0.00000
384 4.2314 -0.00000
385 4.4551 -0.00000
386 4.6145 -0.00000
387 4.6502 -0.00000
388 4.6767 -0.00000
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394 4.8786 -0.00000
395 4.9262 -0.00000
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403 5.1614 0.00000
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430 6.7401 0.00000
431 6.7684 0.00000
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440 7.0554 0.00000
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442 7.0981 0.00000
443 7.1459 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.450 -0.030 -0.315 -0.105 -0.003 -0.070
-4.354 2.231 0.284 0.051 0.241 0.067 0.003 0.046
-0.450 0.284 1.884 -0.200 0.247 0.204 -0.039 0.035
-0.030 0.051 -0.200 1.395 0.207 -0.039 0.118 0.027
-0.315 0.241 0.247 0.207 1.531 0.035 0.027 0.131
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-0.003 0.003 -0.039 0.118 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 904.81754 904.81754 904.81754
Ewald -3823.01575 29.59661 -3060.27928 -204.28079 2234.52425 1094.18872
Hartree 5975.53865 9606.53020 6465.53614 -326.91328 1136.10093 195.12402
E(xc) -2772.84496 -2774.80589 -2772.70057 0.99890 5.75696 4.83434
Local -10789.84932-18367.40244-12103.80270 558.36598 -3299.81204 -1210.61277
n-local -1260.34293 -1259.11439 -1258.24056 -8.12418 -0.13468 -5.02373
augment 137.01443 139.33270 140.76466 -0.38378 2.30042 0.23767
Kinetic 11610.09017 11707.13252 11667.91275 -18.34372 -79.39308 -74.95419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5921756 -13.9131305 -15.9920114 1.3191246 -0.6572301 3.7940640
in kB -12.2473867 -9.1651183 -10.5345577 0.8689585 -0.4329429 2.4992970
external PRESSURE = -10.6490209 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.838E+01 0.525E+01 0.600E+02 -.497E-13 0.401E-12 0.696E-12 -.842E+01 -.530E+01 -.600E+02 0.123E-01 -.257E-02 0.499E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59102 5.98694 11.81225 -0.011901 -0.018846 0.000397
0.29131 6.68263 12.40431 -0.003043 0.003152 -0.006572
0.37779 7.95693 11.82557 -0.004127 0.001165 -0.006814
12.76530 8.07359 10.79794 -0.003597 -0.015358 0.000338
1.30519 8.89856 12.25640 0.001759 0.001298 0.001032
2.12622 8.48030 13.29659 -0.002742 -0.001160 0.009047
2.05357 7.19649 0.45299 -0.001760 0.000899 0.016243
1.13888 6.24689 0.01396 -0.000608 -0.000734 0.004467
2.90741 7.16548 1.66787 -0.001865 0.002381 -0.003392
3.02468 9.30960 0.73157 -0.003677 0.004243 -0.006590
3.66705 9.06152 3.09603 0.007989 0.008075 0.006048
4.60008 10.08683 3.23729 0.004381 0.004208 0.006226
4.67971 10.80303 4.43265 0.002252 0.006320 -0.001670
3.82150 10.47045 5.47872 -0.007947 -0.008650 -0.009876
2.89093 9.43239 5.34453 -0.001017 0.006621 -0.003018
2.81386 8.72811 4.15737 -0.007360 -0.003440 0.001016
4.46440 12.27252 6.99051 -0.003545 -0.005221 0.003156
5.85272 12.37167 7.01866 0.000256 0.001873 0.003367
6.43668 0.03204 7.58548 -0.001621 0.004730 0.005709
5.62737 1.04262 8.10646 0.006478 0.000049 0.002020
4.23444 0.95057 8.03342 0.010340 0.000678 0.000671
3.65810 13.29725 7.47148 0.000976 0.006832 0.002409
7.18423 2.06652 9.79758 0.006310 -0.005891 0.009398
7.30273 3.43621 10.36715 -0.001034 0.007543 0.005880
6.34281 4.24934 9.75637 0.006003 0.006092 0.009436
5.65683 3.45261 8.71918 0.004643 -0.008249 -0.001442
6.13464 5.57889 10.10839 -0.001480 0.011075 0.001392
7.00619 6.06203 11.07556 0.000009 -0.007871 -0.002950
7.98646 5.25713 11.66142 0.000810 -0.005733 -0.001711
8.16015 3.91322 11.35184 0.002842 -0.002839 0.006569
8.84078 6.11255 12.51038 0.001577 -0.003984 0.009329
7.19845 7.45513 11.55677 -0.008181 0.007253 -0.004360
9.26216 8.56781 12.49021 0.014587 0.016260 0.002096
10.27216 8.51012 0.05354 -0.008805 -0.000746 -0.004456
11.26640 9.47870 0.07022 -0.005424 0.003103 -0.004187
11.23205 10.52799 12.55893 -0.000690 -0.003955 -0.004556
10.19063 10.63150 11.63789 -0.002041 -0.008970 -0.003584
9.20684 9.64942 11.59640 -0.003827 -0.005979 -0.004410
12.58984 11.97255 0.39119 0.005646 0.002449 0.003637
0.45907 12.10124 0.76433 0.003750 -0.004904 -0.012857
0.78017 12.49828 2.06741 -0.003539 0.002392 0.010706
13.22055 12.79920 2.95883 0.004064 0.001200 0.022311
11.88553 12.77790 2.53185 0.004001 -0.002517 -0.007485
11.56464 12.35039 1.26033 0.008249 -0.001696 -0.001568
12.56973 12.31190 5.25136 0.010780 0.001629 -0.022086
12.61959 13.02821 6.53011 0.003472 0.005347 -0.008214
0.20212 0.47878 6.46597 0.000005 -0.003608 -0.020586
0.68647 0.53141 5.04272 0.002511 -0.007411 -0.010222
0.61907 1.17114 7.59895 0.004760 0.005102 -0.001187
13.31809 0.96747 8.74537 -0.011464 0.000348 0.014822
12.15367 0.20438 8.71888 -0.000344 0.004434 0.005652
11.79175 12.88935 7.63166 -0.015461 -0.004728 0.010439
11.45576 0.31194 10.01144 0.003637 0.000981 -0.003414
0.04673 1.49370 10.15887 0.000236 0.010284 0.006037
11.92423 1.47392 12.16981 0.006260 -0.002938 -0.009060
10.57444 1.48664 12.56669 -0.008639 -0.000113 0.005062
10.21080 1.93161 0.43227 0.002724 -0.002588 -0.006093
11.18510 2.39724 1.31604 0.004696 -0.001774 -0.002322
12.52988 2.36446 0.94305 0.001841 -0.003986 -0.006317
12.90212 1.89220 13.09204 -0.006853 -0.001746 -0.001536
9.78829 3.38879 3.06431 -0.004201 0.002400 -0.006989
8.84504 4.02673 2.25144 -0.001097 0.002489 0.009078
7.77189 4.70576 2.83292 0.002186 -0.000053 0.004628
7.63517 4.75018 4.21820 -0.005196 0.002727 -0.010157
8.57413 4.09543 5.02778 -0.008277 0.007819 0.003456
9.64116 3.41295 4.45872 -0.004183 0.003999 -0.001590
5.40038 5.37932 5.37194 -0.020947 -0.011992 -0.001350
5.12630 6.52041 6.31800 -0.005019 0.006088 0.003100
6.23663 7.37377 6.30888 -0.005715 0.002978 0.000774
7.17976 6.88436 5.28126 -0.011239 0.002127 0.009825
6.38523 8.45184 7.17784 0.006229 -0.001121 -0.007800
5.31671 8.65752 8.03804 -0.009181 -0.007083 -0.005766
4.16190 7.87353 7.99729 -0.003129 0.004517 0.000910
4.03412 6.77225 7.14819 -0.006207 -0.003550 -0.003790
3.16001 8.49784 8.90646 0.002545 0.007526 0.004191
5.11878 9.75721 9.01076 -0.012370 0.007761 0.009073
3.05692 10.79041 9.97538 -0.000172 -0.014923 -0.010712
1.69429 10.94606 9.69807 0.002184 -0.006598 -0.001955
1.02546 12.11535 10.04873 0.002818 -0.002543 -0.003576
1.72977 13.19356 10.59172 -0.002152 -0.002857 -0.003146
3.05950 12.99806 10.97820 0.002828 -0.002390 0.002720
3.71615 11.80039 10.69764 -0.003166 -0.011056 -0.000843
1.49478 3.64454 10.00737 0.009371 0.001944 0.052272
0.09484 3.06777 10.16576 0.020423 -0.011485 -0.069571
12.56735 3.59110 9.17855 0.004495 0.005708 -0.002119
12.96315 4.30086 8.09611 0.017531 -0.010121 0.001640
0.90109 4.52670 7.81734 -0.002317 0.003241 -0.017080
1.85972 4.18397 8.70763 -0.005534 -0.010733 -0.008315
11.07250 5.85790 7.88477 -0.007898 0.002305 0.003522
10.87085 6.99175 6.97874 -0.005753 -0.000550 0.015983
11.51611 6.71198 5.76538 -0.004393 -0.000751 -0.000267
12.30141 5.46528 5.94555 0.008707 -0.009621 -0.013373
11.39101 7.54269 4.65485 -0.005212 0.001597 0.007767
10.63339 8.68781 4.87722 -0.000333 0.000539 -0.010490
10.11238 9.01600 6.13092 -0.006267 -0.007947 -0.000735
10.18932 8.17415 7.22786 0.000475 -0.002557 -0.008038
9.33438 10.26414 6.01151 0.011399 -0.008341 -0.012684
10.10002 9.67455 3.90276 0.002323 -0.004120 0.022510
8.61521 11.69933 4.13051 -0.000370 -0.012873 -0.005645
7.81685 11.58704 2.98780 0.001203 0.014389 0.013246
7.02304 12.65996 2.58154 0.000892 0.003072 0.008483
7.03147 0.37582 3.32971 -0.003273 0.000784 -0.001986
7.87599 0.50113 4.43818 -0.000588 -0.006844 -0.005520
8.66894 12.90937 4.83317 -0.001805 0.002054 -0.001924
5.58188 1.73280 1.93666 -0.003622 0.010104 0.003809
4.39381 2.46124 2.04313 0.002409 -0.000230 0.001776
3.75053 2.87206 0.87878 -0.012265 0.008570 0.005509
4.27246 2.54930 13.02631 0.003141 -0.004174 -0.007180
5.45628 1.81737 12.94388 0.018859 -0.013196 0.004399
6.13198 1.41636 0.69262 -0.005558 0.001874 -0.011639
12.04755 6.88086 10.89949 0.001770 0.004912 -0.005314
3.41075 8.48292 1.82267 -0.004541 -0.005919 -0.008202
6.19150 2.15393 8.78709 -0.003458 -0.007748 -0.002821
8.39971 7.44856 12.30908 0.008758 0.006992 0.004125
13.40196 13.01033 4.35708 0.004558 0.002515 -0.001893
12.28080 1.05529 10.85541 0.000098 -0.005769 0.003019
6.70941 5.63254 4.86380 0.008131 0.002240 -0.005126
3.76125 9.66423 9.44586 -0.003507 0.009517 0.002593
12.04267 5.02595 7.28857 -0.001475 -0.002182 0.011349
9.30973 10.58119 4.64978 -0.002615 0.010649 -0.009101
3.78107 11.09832 6.69787 0.003932 0.013198 0.002152
12.16545 4.86500 12.05713 0.012216 0.015333 0.009933
12.52470 8.97574 10.00807 0.003449 0.000381 0.002761
3.10534 6.23725 2.43651 0.001469 -0.010944 0.009275
3.32972 10.48372 0.59345 -0.001263 -0.011002 -0.006480
12.26240 11.47074 12.54223 0.006231 0.001304 -0.009974
7.76274 1.05044 10.14231 -0.007044 0.012221 -0.000378
4.79735 3.82701 7.93306 -0.005442 0.006409 -0.012387
9.76497 5.75342 13.22207 -0.001163 0.006304 0.013542
6.48676 8.42491 11.34101 -0.000017 -0.001541 0.004665
10.93971 2.77696 2.62597 -0.000872 -0.002479 0.011061
11.96357 11.27672 5.00933 -0.004472 0.004010 0.003424
1.51481 1.26864 4.54003 0.001062 -0.001687 0.007311
10.34494 13.32171 10.25994 0.002606 0.005519 -0.006126
2.25889 3.72287 10.97671 -0.021613 -0.002849 -0.036586
1.23064 1.01099 10.79851 -0.004113 0.008975 -0.007233
4.70184 4.42922 5.08495 -0.000589 0.012826 0.003429
8.17770 7.43933 4.84233 -0.001585 0.004631 -0.000987
2.02048 8.09813 9.11590 -0.005582 -0.001366 0.002307
5.92972 10.59993 9.34750 0.001584 -0.001498 0.000092
6.20328 1.44780 3.13962 0.014172 -0.003515 0.002597
10.51403 5.64226 8.95907 -0.000294 0.005864 0.012055
13.05185 4.90698 5.16440 -0.007097 0.001901 0.012942
8.77835 10.87942 6.91802 -0.001654 -0.001149 0.008973
10.24188 9.69896 2.69544 0.002369 0.002750 -0.022101
1.34333 9.90784 11.85257 -0.000035 -0.011224 -0.005762
1.04264 5.26143 0.47003 0.005398 -0.003463 0.007050
5.24019 10.35516 2.39954 -0.007151 -0.007060 -0.002161
5.38604 11.62621 4.52840 -0.006086 -0.021489 -0.004005
2.20789 9.22050 6.16763 0.001527 -0.001678 0.000404
2.07223 7.93787 4.04143 0.002834 0.008228 -0.005388
6.49383 11.56275 6.67620 0.002865 -0.000733 0.000459
7.52049 0.08875 7.67238 -0.004871 -0.002435 0.004430
3.61282 1.73634 8.45549 -0.002096 0.003202 0.006003
2.58062 13.15489 7.46693 0.001632 -0.001618 -0.000665
5.37327 6.19735 9.63550 0.005840 -0.005706 -0.000362
8.93940 3.30582 11.81300 -0.007829 0.008902 0.001365
10.29425 7.70492 0.78004 0.003239 0.010783 -0.006637
12.04641 9.43591 0.82906 -0.002966 0.006345 -0.005355
10.14405 11.47889 10.95692 0.006873 -0.005080 -0.008770
8.39883 9.73640 10.87081 0.009042 0.000800 -0.002884
1.25356 11.83769 0.06685 0.012257 0.002748 -0.000235
1.82272 12.52899 2.38532 -0.000162 -0.001055 0.006624
11.08874 13.07114 3.21512 0.010289 -0.000674 0.004209
10.52481 12.27928 0.94469 0.005716 0.006158 -0.002198
1.48268 1.83355 7.57010 0.005050 -0.001246 -0.006212
10.92864 12.22149 7.66312 0.009935 0.006216 -0.003401
9.80688 1.11422 11.89065 0.008956 -0.000764 -0.005520
9.16343 1.89387 0.73024 0.005787 -0.008883 -0.004015
13.28606 2.68633 1.66061 0.011536 -0.007444 0.000384
0.48966 1.85079 12.83844 -0.009005 -0.000059 -0.011488
8.98455 4.06168 1.17442 0.001799 0.001301 0.006843
7.05641 5.23745 2.20321 0.009068 -0.005874 0.008042
8.47538 4.14803 6.11443 -0.003185 0.001671 0.000986
10.38996 2.91291 5.07528 -0.009668 0.004246 0.000628
7.25956 9.10256 7.18684 -0.007022 -0.003005 0.000876
3.13843 6.15516 7.12899 0.000819 0.005487 0.001818
1.11979 10.14577 9.23804 0.005394 0.004418 0.006608
13.42746 12.13972 9.88538 -0.000492 -0.000058 0.002337
3.58870 0.33169 11.48956 0.000527 -0.000686 0.007873
4.75592 11.68149 10.98945 -0.001838 -0.005080 0.003671
13.23787 3.36606 11.17573 -0.011048 0.010310 0.026410
11.51171 3.42091 9.38483 -0.003291 0.004752 -0.002868
1.17235 5.00609 6.87653 -0.002444 -0.005275 -0.010135
2.91201 4.39929 8.52723 -0.000422 0.002172 -0.008779
11.82200 7.29716 3.68391 0.001768 -0.000073 -0.004821
9.73904 8.41611 8.19097 0.000881 -0.009395 0.000888
7.79283 10.64964 2.43218 -0.001319 0.003862 0.013360
6.36429 12.54778 1.72167 0.002572 -0.000521 0.002776
7.86753 1.43721 4.99266 -0.004907 0.002658 -0.007516
9.30602 13.00009 5.71049 -0.003104 0.008669 0.009554
4.00734 2.71038 3.03212 0.004516 0.004232 0.010838
2.83275 3.45766 0.95637 0.008605 -0.007691 0.004971
5.87270 1.53852 11.97552 -0.008557 -0.001201 0.008548
7.06923 0.86689 0.61302 -0.007440 0.002803 0.002970
11.26153 6.62833 10.29150 0.013604 -0.002085 0.011153
3.75173 2.87254 12.12754 -0.005231 0.001504 -0.002607
-----------------------------------------------------------------------------------
total drift: -0.027388 -0.048463 0.006267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4341798539 eV
energy without entropy= -1428.4813869008 energy(sigma->0) = -1428.44991554
d Force = 0.2872831E-03[ 0.249E-03, 0.325E-03] d Energy = 0.2911248E-03-0.384E-05
d Force = 0.6864324E-01[ 0.686E-01, 0.687E-01] d Ewald = 0.6864327E-01-0.361E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000291 1 .order -0.000287 -0.000325 -0.000249
(g-gl).g = 0.282E-02 g.g = 0.265E-02 gl.gl = 0.189E-02
g(Force) = 0.265E-02 g(Stress)= 0.000E+00 ortho =-0.130E-03
gamma = 1.48642
trial = 0.13250
opt step = 0.53001 (harmonic = 0.56999) maximal distance =0.00194889
next E = -1428.434588 (d E = -0.00070)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.4266285E-04 (-0.2750578E-01)
number of electron 692.0000053 magnetization
augmentation part 29.5170315 magnetization
free energy = -0.142843414084E+04 energy without entropy= -0.142848137233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.4125048E-03 (-0.5445724E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5176586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
0.9897
free energy = -0.142843455334E+04 energy without entropy= -0.142848179368E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.3277109E-04 (-0.1560413E-04)
number of electron 692.0000053 magnetization
augmentation part 29.5175833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
0.9755 2.0287
free energy = -0.142843452057E+04 energy without entropy= -0.142848178391E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.3755122E-06 (-0.8975732E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5175833 magnetization
free energy = -0.142843452020E+04 energy without entropy= -0.142848170000E+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 -57.1058 2 -55.1920 3 -55.2111 4 -57.1271 5 -55.0499
6 -55.2576 7 -55.2730 8 -55.1575 9 -57.1954 10 -57.2194
11 -55.3120 12 -54.3938 13 -54.2749 14 -55.8264 15 -54.3303
16 -54.4461 17 -55.6364 18 -54.2194 19 -54.3152 20 -55.3612
21 -54.3700 22 -54.2077 23 -57.3821 24 -55.4917 25 -55.4861
26 -57.4237 27 -55.3898 28 -55.4965 29 -55.4622 30 -55.3123
31 -57.3585 32 -57.4068 33 -55.2744 34 -54.0791 35 -54.0324
36 -55.3873 37 -53.8371 38 -54.1003 39 -55.5319 40 -54.0979
41 -54.2657 42 -55.2124 43 -54.2293 44 -54.0853 45 -57.2649
46 -55.2960 47 -55.3745 48 -57.2568 49 -55.2407 50 -55.4447
51 -55.2167 52 -55.1643 53 -56.9057 54 -57.4535 55 -55.3358
56 -54.1667 57 -54.2528 58 -55.6600 59 -54.1387 60 -54.2361
61 -55.9390 62 -54.3458 63 -54.5222 64 -55.3623 65 -54.6308
66 -54.4755 67 -57.1727 68 -55.3498 69 -55.3542 70 -57.2439
71 -55.1963 72 -55.2978 73 -55.3437 74 -55.2737 75 -57.2845
76 -57.1344 77 -55.2732 78 -54.1374 79 -54.1876 80 -55.7134
81 -54.0957 82 -54.1509 83 -56.4104 84 -54.9852 85 -54.9824
86 -56.0022 87 -55.1433 88 -54.5819 89 -57.8274 90 -55.5599
91 -55.5668 92 -57.6766 93 -55.3715 94 -55.3998 95 -55.3842
96 -55.3644 97 -57.3106 98 -57.2485 99 -55.3982 100 -54.5001
101 -54.3839 102 -55.8120 103 -54.2680 104 -54.4759 105 -55.4046
106 -53.7314 107 -53.7955 108 -53.5921 109 -53.9270 110 -53.9935
111 -70.2300 112 -70.5717 113 -70.8675 114 -70.8292 115 -70.6406
116 -70.5306 117 -70.5552 118 -70.6531 119 -71.1428 120 -70.7562
121 -77.2296 122 -75.8013 123 -75.7729 124 -75.8970 125 -75.9600
126 -76.8176 127 -76.0581 128 -76.1486 129 -76.1045 130 -76.1138
131 -77.2734 132 -76.0454 133 -75.8937 134 -75.4911 135 -75.7184
136 -77.1590 137 -75.8047 138 -75.9812 139 -75.9716 140 -75.8453
141 -77.0718 142 -76.6526 143 -76.4010 144 -76.0241 145 -75.9383
146 -37.9155 147 -38.0663 148 -37.5806 149 -37.5882 150 -37.7148
151 -37.7242 152 -37.4438 153 -37.4659 154 -37.7136 155 -37.6123
156 -38.3660 157 -38.1723 158 -37.2402 159 -37.3728 160 -36.9153
161 -37.2377 162 -37.3012 163 -37.3797 164 -37.5366 165 -37.3998
166 -38.2533 167 -38.0839 168 -37.2083 169 -37.6835 170 -37.3738
171 -37.3963 172 -37.5825 173 -37.6850 174 -37.9983 175 -37.8329
176 -38.1387 177 -38.2246 178 -37.2329 179 -37.6415 180 -37.3319
181 -37.1626 182 -37.8283 183 -38.0649 184 -38.1519 185 -37.7026
186 -38.2911 187 -38.3255 188 -37.6606 189 -37.6923 190 -37.5530
191 -37.7770 192 -36.8294 193 -36.9904 194 -37.2923 195 -37.5252
196 -39.8129 197 -36.7694
E-fermi : -0.3367 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9472 2.00000
2 -22.6463 2.00000
3 -22.6370 2.00000
4 -22.6146 2.00000
5 -22.5886 2.00000
6 -22.5384 2.00000
7 -22.5039 2.00000
8 -22.4874 2.00000
9 -22.4206 2.00000
10 -22.3952 2.00000
11 -22.3583 2.00000
12 -22.3543 2.00000
13 -22.3097 2.00000
14 -22.2551 2.00000
15 -22.1820 2.00000
16 -22.0630 2.00000
17 -22.0463 2.00000
18 -21.9287 2.00000
19 -21.8807 2.00000
20 -21.8493 2.00000
21 -21.8405 2.00000
22 -21.8159 2.00000
23 -21.7578 2.00000
24 -21.6977 2.00000
25 -21.4557 2.00000
26 -20.2347 2.00000
27 -19.9159 2.00000
28 -19.8530 2.00000
29 -19.8303 2.00000
30 -19.7351 2.00000
31 -19.6956 2.00000
32 -19.6895 2.00000
33 -19.6634 2.00000
34 -19.6137 2.00000
35 -19.3353 2.00000
36 -18.1214 2.00000
37 -18.0628 2.00000
38 -17.9353 2.00000
39 -17.8957 2.00000
40 -17.7060 2.00000
41 -17.2382 2.00000
42 -17.0952 2.00000
43 -17.0760 2.00000
44 -16.9301 2.00000
45 -16.8591 2.00000
46 -16.8035 2.00000
47 -16.7261 2.00000
48 -16.6493 2.00000
49 -16.5497 2.00000
50 -16.3488 2.00000
51 -15.9763 2.00000
52 -15.9124 2.00000
53 -15.8200 2.00000
54 -15.7102 2.00000
55 -15.5769 2.00000
56 -15.3222 2.00000
57 -15.2346 2.00000
58 -15.2132 2.00000
59 -15.0344 2.00000
60 -14.9647 2.00000
61 -14.9484 2.00000
62 -14.7375 2.00000
63 -14.7040 2.00000
64 -14.6794 2.00000
65 -14.3797 2.00000
66 -14.2890 2.00000
67 -14.2563 2.00000
68 -14.1807 2.00000
69 -14.1527 2.00000
70 -14.1306 2.00000
71 -14.0424 2.00000
72 -13.9933 2.00000
73 -13.9458 2.00000
74 -13.9304 2.00000
75 -13.8816 2.00000
76 -13.8227 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 904.81754 904.81754 904.81754
Ewald -3823.53733 29.72863 -3060.09551 -204.27236 2233.41488 1095.43227
Hartree 5975.32520 9606.58117 6465.41478 -327.11911 1135.60816 195.71704
E(xc) -2772.86651 -2774.82650 -2772.71589 1.00078 5.75457 4.83554
Local -10789.14376-18367.50998-12103.87964 558.60130 -3298.31210 -1212.30996
n-local -1260.37716 -1259.14008 -1258.24122 -8.12718 -0.12617 -5.03272
augment 137.01161 139.32490 140.76092 -0.38445 2.30258 0.23489
Kinetic 11610.34933 11707.26014 11667.79327 -18.39681 -79.33968 -74.93704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4210870 -13.7641871 -16.1457357 1.3021751 -0.6977493 3.9400282
in kB -12.1346839 -9.0670035 -10.6358219 0.8577932 -0.4596345 2.5954493
external PRESSURE = -10.6125031 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.405E+02 -.272E+02 0.343E+02 -.449E+02 0.278E+02 -.382E+02 0.441E+01 -.575E+00 0.389E+01 -.135E-03 -.979E-04 -.266E-03
-.561E+02 0.271E+01 0.150E+02 0.604E+02 -.411E+01 -.187E+02 -.433E+01 0.140E+01 0.371E+01 0.634E-03 0.325E-03 -.392E-04
-.711E+02 -.874E+01 -.122E+02 0.768E+02 0.891E+01 0.139E+02 -.561E+01 -.175E+00 -.166E+01 0.103E-02 0.482E-03 0.189E-03
0.457E+02 -.280E+02 -.238E+02 -.500E+02 0.296E+02 0.274E+02 0.431E+01 -.156E+01 -.357E+01 -.123E-02 0.613E-03 0.699E-03
0.756E+02 -.189E+01 0.890E+01 -.812E+02 0.151E+01 -.106E+02 0.560E+01 0.385E+00 0.166E+01 -.113E-02 0.284E-03 0.278E-03
-.519E+02 -.367E+02 0.300E+02 0.566E+02 0.403E+02 -.303E+02 -.469E+01 -.362E+01 0.249E+00 0.322E-03 0.288E-03 -.116E-03
0.480E+02 0.326E+02 -.592E+01 -.527E+02 -.362E+02 0.615E+01 0.468E+01 0.362E+01 -.227E+00 -.457E-03 -.131E-03 0.166E-04
0.657E+02 0.177E+02 0.125E+02 -.699E+02 -.199E+02 -.163E+02 0.418E+01 0.217E+01 0.375E+01 -.114E-02 -.494E-04 -.270E-03
0.653E+02 0.126E+02 -.856E+01 -.709E+02 -.128E+02 0.101E+02 0.557E+01 0.230E+00 -.157E+01 -.157E-02 -.413E-04 0.651E-03
-.621E+02 -.324E+02 -.491E+02 0.661E+02 0.341E+02 0.530E+02 -.403E+01 -.169E+01 -.384E+01 0.725E-03 0.343E-03 0.432E-03
-.709E+02 -.854E+01 -.315E+02 0.767E+02 0.828E+01 0.302E+02 -.576E+01 0.257E+00 0.133E+01 0.149E-02 0.100E-03 0.801E-04
0.110E+02 -.696E+01 0.421E+02 -.102E+02 0.725E+01 -.480E+02 -.808E+00 -.291E+00 0.587E+01 -.762E-03 -.514E-05 0.659E-04
0.482E+02 -.336E+02 0.471E+02 -.520E+02 0.364E+02 -.505E+02 0.383E+01 -.280E+01 0.334E+01 -.903E-03 -.511E-03 0.139E-03
-.130E+01 0.143E+02 -.592E+02 0.786E+00 -.140E+02 0.649E+02 0.517E+00 -.256E+00 -.568E+01 -.793E-04 -.355E-03 -.350E-03
-.369E+02 0.290E+02 -.385E+02 0.409E+02 -.317E+02 0.417E+02 -.397E+01 0.264E+01 -.322E+01 -.138E-03 0.124E-03 -.134E-03
-.404E+02 -.251E+02 -.937E+01 0.451E+02 0.287E+02 0.947E+01 -.473E+01 -.360E+01 -.975E-01 0.814E-04 0.301E-03 -.141E-03
0.556E+02 0.318E+02 0.182E+02 -.604E+02 -.352E+02 -.183E+02 0.486E+01 0.337E+01 0.110E+00 0.463E-03 -.121E-03 -.457E-03
0.413E+02 0.309E+02 0.391E+02 -.445E+02 -.353E+02 -.415E+02 0.322E+01 0.443E+01 0.245E+01 0.506E-03 0.127E-04 -.829E-04
0.476E+02 0.295E+02 0.120E+02 -.535E+02 -.296E+02 -.128E+02 0.589E+01 0.298E-01 0.849E+00 0.546E-03 -.874E-04 -.251E-04
-.456E+02 -.330E+02 -.472E+02 0.484E+02 0.373E+02 0.500E+02 -.282E+01 -.428E+01 -.277E+01 0.197E-03 0.330E-03 0.462E-03
-.681E+02 -.705E+01 -.522E+02 0.738E+02 0.638E+01 0.537E+02 -.576E+01 0.670E+00 -.155E+01 -.131E-03 0.353E-03 0.314E-03
0.597E+01 -.260E+02 -.577E+02 -.766E+01 0.277E+02 0.629E+02 0.169E+01 -.165E+01 -.518E+01 0.594E-03 0.719E-03 0.115E-03
0.731E+02 0.117E+02 -.891E-01 -.788E+02 -.126E+02 0.123E+01 0.573E+01 0.819E+00 -.115E+01 -.296E-03 0.371E-03 -.577E-03
-.338E+02 -.271E+02 0.652E+02 0.353E+02 0.296E+02 -.704E+02 -.152E+01 -.250E+01 0.516E+01 0.333E-03 -.471E-03 -.165E-03
-.410E+02 -.185E+02 0.141E+02 0.468E+02 0.196E+02 -.151E+02 -.576E+01 -.110E+01 0.989E+00 -.260E-03 -.510E-03 -.544E-05
-.405E+02 0.213E+02 0.632E+02 0.429E+02 -.226E+02 -.684E+02 -.231E+01 0.133E+01 0.526E+01 0.545E-04 -.415E-03 0.199E-03
0.243E+02 -.177E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.240E+01 -.136E+01 -.522E+01 -.295E-03 -.703E-04 -.174E-03
0.227E+02 0.495E+02 0.548E+02 -.228E+02 -.545E+02 -.578E+02 0.669E-01 0.503E+01 0.302E+01 -.693E-03 0.553E-04 0.157E-03
0.381E+02 0.214E+02 0.610E+02 -.416E+02 -.220E+02 -.656E+02 0.354E+01 0.609E+00 0.462E+01 -.568E-03 0.137E-02 0.814E-03
-.547E+00 -.457E+02 -.370E+02 0.469E+00 0.508E+02 0.399E+02 0.736E-01 -.506E+01 -.295E+01 -.129E-02 -.378E-03 -.131E-02
-.280E+02 -.335E+02 -.464E+02 0.314E+02 0.340E+02 0.512E+02 -.338E+01 -.475E+00 -.475E+01 -.852E-03 0.266E-04 -.216E-03
0.378E+02 -.158E+02 -.444E+02 -.399E+02 0.171E+02 0.498E+02 0.209E+01 -.137E+01 -.535E+01 0.161E-02 -.814E-03 -.649E-03
0.438E+02 -.294E+02 -.180E+02 -.486E+02 0.326E+02 0.184E+02 0.482E+01 -.311E+01 -.431E+00 0.106E-02 -.410E-03 -.292E-04
-.143E+02 0.261E+02 0.245E+02 0.165E+02 -.276E+02 -.296E+02 -.221E+01 0.152E+01 0.507E+01 -.806E-03 0.446E-03 0.103E-02
-.399E+02 0.359E+02 0.207E+02 0.449E+02 -.388E+02 -.212E+02 -.495E+01 0.292E+01 0.480E+00 -.136E-02 0.644E-03 0.134E-02
0.563E+02 0.250E+01 0.317E+02 -.619E+02 -.433E+01 -.360E+02 0.559E+01 0.184E+01 0.429E+01 -.671E-03 -.586E-03 -.629E-03
0.906E+01 -.180E+02 0.175E+02 -.120E+02 0.198E+02 -.224E+02 0.292E+01 -.182E+01 0.486E+01 0.102E-02 -.594E-03 0.135E-02
-----------------------------------------------------------------------------------------------
0.852E+01 0.527E+01 0.601E+02 -.675E-12 0.127E-11 0.856E-12 -.852E+01 -.529E+01 -.600E+02 -.157E-01 -.211E-01 -.845E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59101 5.98630 11.81305 -0.007821 0.017792 -0.018017
0.29137 6.68206 12.40456 -0.003691 0.005141 -0.007432
0.37789 7.95634 11.82560 -0.011215 -0.003008 -0.008811
12.76541 8.07300 10.79809 -0.010552 -0.013243 -0.007030
1.30491 8.89814 12.25615 0.016975 -0.003723 0.015702
2.12597 8.47990 13.29670 -0.005918 0.005867 0.002947
2.05306 7.19624 0.45327 0.003527 0.000995 0.017938
1.13869 6.24636 0.01428 0.001521 0.005624 0.002087
2.90706 7.16521 1.66801 0.001333 -0.010520 0.002438
3.02494 9.30937 0.73143 -0.018581 -0.019149 -0.012826
3.66697 9.06123 3.09577 0.013548 0.019865 0.015104
4.60009 10.08656 3.23710 0.000380 0.000646 0.011172
4.67968 10.80277 4.43242 -0.012650 -0.001486 0.012929
3.82118 10.47092 5.47898 -0.003212 -0.013202 -0.019714
2.89066 9.43270 5.34473 0.004986 0.011775 -0.006269
2.81395 8.72871 4.15742 -0.009756 -0.011635 -0.003860
4.46455 12.27277 6.99066 -0.003461 -0.006456 0.006354
5.85281 12.37156 7.01925 0.003967 0.001408 0.000141
6.43651 0.03204 7.58633 0.002358 -0.001202 -0.005855
5.62753 1.04304 8.10651 0.008126 0.002660 0.010619
4.23470 0.95066 8.03378 0.009013 0.006788 0.000916
3.65848 13.29737 7.47197 -0.012240 0.011810 0.001772
7.18436 2.06666 9.79802 -0.008787 0.021491 0.002475
7.30271 3.43654 10.36745 0.010019 0.010749 0.018860
6.34304 4.24983 9.75664 0.008499 -0.001708 0.007566
5.65734 3.45324 8.71940 -0.004516 -0.016034 -0.011287
6.13498 5.57922 10.10842 -0.001489 0.020458 0.007494
7.00633 6.06236 11.07589 -0.002520 -0.012858 -0.006240
7.98653 5.25754 11.66215 -0.004416 -0.009380 -0.010402
8.16003 3.91362 11.35262 -0.000950 -0.009352 -0.003288
8.84078 6.11297 12.51093 -0.005230 -0.003475 0.009258
7.19828 7.45535 11.55694 0.001400 -0.000066 -0.002302
9.26202 8.56836 12.49038 0.006158 0.010026 -0.011077
10.27227 8.51088 0.05292 -0.003248 -0.002953 0.008221
11.26660 9.47932 0.06920 0.001030 -0.001746 0.006978
11.23230 10.52821 12.55786 -0.002755 -0.003708 -0.009465
10.19114 10.63107 11.63657 -0.007776 0.002039 -0.008414
9.20712 9.64927 11.59572 -0.005800 -0.003775 -0.002342
12.59050 11.97209 0.38998 0.015203 0.003314 -0.002361
0.45985 12.10084 0.76271 -0.008083 0.004838 0.017913
0.78066 12.49793 2.06623 -0.002383 -0.000601 0.010135
13.22145 12.79869 2.95834 -0.000368 0.002373 0.005441
11.88652 12.77775 2.53045 0.006874 -0.000817 0.010597
11.56564 12.35029 1.25911 0.008404 -0.000319 0.000933
12.56992 12.31202 5.25078 0.017597 0.003756 -0.019366
12.61983 13.02841 6.52972 -0.004184 -0.001501 -0.009935
0.20247 0.47866 6.46553 0.002011 0.004904 -0.010095
0.68718 0.53161 5.04254 -0.004378 -0.018896 -0.018502
0.61942 1.17113 7.59866 -0.007253 -0.004958 -0.002802
13.31819 0.96769 8.74514 -0.005630 -0.002671 0.004703
12.15390 0.20445 8.71858 -0.008281 0.000317 0.009124
11.79179 12.88929 7.63136 0.000141 0.005712 0.006260
11.45579 0.31212 10.01134 0.006831 0.001687 -0.012206
0.04701 1.49393 10.15845 -0.005423 0.006750 0.010735
11.92457 1.47417 12.16966 -0.012272 -0.004738 0.002690
10.57470 1.48665 12.56718 -0.001699 0.000953 0.002900
10.21115 1.93132 0.43297 0.010898 -0.001299 -0.014272
11.18509 2.39726 1.31690 0.009325 -0.002422 -0.003119
12.52991 2.36424 0.94417 0.001762 -0.007363 -0.025474
12.90172 1.89213 13.09271 0.004005 -0.000641 -0.005617
9.78818 3.38893 3.06510 0.005379 -0.004093 -0.012759
8.84557 4.02654 2.25216 -0.016574 0.013712 -0.013720
7.77224 4.70558 2.83349 -0.002638 0.001379 -0.018392
7.63445 4.75032 4.21820 -0.010535 0.012629 0.008573
8.57325 4.09603 5.02814 -0.009302 0.007000 0.004615
9.64035 3.41370 4.45911 0.007855 -0.005565 0.024306
5.39920 5.37954 5.37176 -0.001777 0.014404 0.010497
5.12569 6.52056 6.31783 -0.015834 0.008098 0.009454
6.23592 7.37386 6.30897 -0.002154 0.003505 -0.002280
7.17890 6.88468 5.28132 0.003468 0.008252 0.004079
6.38461 8.45186 7.17786 0.006472 -0.002137 -0.006143
5.31617 8.65746 8.03808 -0.004544 -0.007590 -0.007166
4.16139 7.87354 7.99735 -0.003956 0.000793 -0.002332
4.03351 6.77239 7.14798 -0.008078 -0.003384 0.001311
3.15971 8.49777 8.90659 -0.011348 0.003576 0.008023
5.11858 9.75702 9.01073 -0.019559 0.006780 0.011392
3.05667 10.79040 9.97553 0.003641 -0.016994 -0.010377
1.69411 10.94606 9.69818 -0.000377 -0.008021 -0.003521
1.02540 12.11549 10.04890 -0.000417 -0.011018 -0.009161
1.72961 13.19356 10.59173 -0.000421 0.004018 0.000316
3.05909 12.99796 10.97873 0.009489 -0.006064 0.001620
3.71573 11.80030 10.69828 0.002406 -0.017836 -0.005462
1.49532 3.64434 10.00698 -0.030407 0.006060 0.017403
0.09521 3.06789 10.16514 0.004918 -0.007613 -0.029901
12.56760 3.59110 9.17839 0.004053 0.010635 -0.012926
12.96278 4.30040 8.09532 0.028101 -0.011579 0.008072
0.90092 4.52596 7.81604 -0.013671 -0.005916 0.014406
1.85940 4.18376 8.70671 0.016976 -0.010222 -0.004880
11.07234 5.85779 7.88490 -0.004075 -0.003733 -0.007857
10.87064 6.99145 6.97873 0.003992 -0.010707 0.002695
11.51586 6.71152 5.76498 -0.012157 0.006140 0.012788
12.30095 5.46486 5.94531 0.001350 -0.000872 0.001016
11.39082 7.54267 4.65481 0.001184 -0.008262 0.002588
10.63336 8.68764 4.87707 -0.007521 0.005160 0.000255
10.11225 9.01569 6.13104 -0.003580 -0.017758 -0.000605
10.18906 8.17346 7.22781 -0.000169 0.010944 -0.006560
9.33431 10.26345 6.01210 -0.001869 0.020772 -0.005824
10.10002 9.67423 3.90277 0.004467 0.010217 -0.021410
8.61558 11.69948 4.13103 0.001765 -0.008824 0.012382
7.81669 11.58769 2.98912 -0.003756 0.002551 -0.008868
7.02278 12.66017 2.58216 -0.010135 0.002872 -0.012175
7.03152 0.37615 3.32965 -0.007581 0.009118 0.003198
7.87571 0.50123 4.43819 0.011685 0.007941 0.013885
8.66885 12.90972 4.83364 -0.001878 -0.000383 -0.005726
5.58213 1.73293 1.93690 -0.015711 0.022524 -0.009349
4.39422 2.46163 2.04350 0.005122 -0.005264 -0.003055
3.75097 2.87200 0.87905 -0.016530 0.008228 0.008697
4.27187 2.54903 13.02653 0.018886 -0.007831 -0.007077
5.45579 1.81733 12.94365 0.009034 -0.007810 0.000320
6.13124 1.41708 0.69207 0.010349 -0.013037 0.018897
12.04729 6.88041 10.89994 -0.000692 0.002049 -0.008975
3.41039 8.48257 1.82266 0.000481 -0.001856 -0.004855
6.19168 2.15435 8.78747 -0.005068 -0.010271 -0.008352
8.39961 7.44878 12.30924 0.015382 0.017781 0.009471
13.40252 13.01022 4.35659 0.005725 0.006788 -0.001413
12.28096 1.05526 10.85518 0.004232 0.001714 0.010384
6.70831 5.63299 4.86386 0.024711 -0.009008 -0.022014
3.76108 9.66407 9.44587 -0.009401 0.016639 0.007581
12.04225 5.02566 7.28828 -0.005117 0.000110 0.015970
9.30995 10.58093 4.65030 -0.005385 0.013651 -0.019655
3.78067 11.09905 6.69810 0.005334 0.002985 -0.008438
12.16539 4.86495 12.05810 0.000031 -0.019385 0.014347
12.52512 8.97533 10.00807 0.003208 -0.008605 0.010973
3.10554 6.23661 2.43642 -0.002922 0.005379 0.000769
3.33020 10.48307 0.59252 0.003618 0.006175 -0.001162
12.26270 11.47062 12.54097 0.008867 0.006387 -0.009282
7.76246 1.05087 10.14288 0.008170 -0.013718 0.006370
4.79799 3.82737 7.93281 -0.000619 0.005577 -0.004524
9.76444 5.75372 13.22317 0.006960 0.006796 0.012724
6.48666 8.42495 11.34114 -0.006924 0.009087 0.002599
10.93937 2.77695 2.62658 0.003847 -0.003689 0.021866
11.96424 11.27661 5.00873 -0.010121 0.003160 0.005539
1.51571 1.26852 4.53980 -0.000057 0.001435 0.008659
10.34473 13.32235 10.25950 0.002274 0.002028 -0.002249
2.25836 3.72295 10.97626 0.012767 0.000408 -0.007247
1.23072 1.01113 10.79821 -0.003764 0.010081 -0.006343
4.70064 4.42988 5.08517 -0.014305 -0.015323 -0.006810
8.17709 7.44002 4.84261 -0.019440 -0.011582 0.005198
2.02008 8.09790 9.11637 0.008675 0.004613 -0.002185
5.92941 10.59965 9.34766 0.007148 0.002804 0.000343
6.20393 1.44868 3.13948 0.018773 -0.014257 0.002115
10.51389 5.64184 8.95902 -0.002554 0.008409 0.019480
13.05170 4.90654 5.16492 0.006319 -0.007204 -0.007892
8.77828 10.87965 6.91853 0.012562 -0.022187 -0.010974
10.24219 9.69942 2.69479 -0.005956 -0.001875 0.036097
1.34365 9.90717 11.85216 -0.001922 -0.006928 -0.008201
1.04273 5.26102 0.47031 0.004247 -0.008180 0.009429
5.24060 10.35475 2.39983 -0.003866 -0.005706 -0.007840
5.38627 11.62520 4.52832 0.001980 -0.010908 -0.003838
2.20743 9.22034 6.16745 0.000337 -0.000871 0.002860
2.07253 7.93853 4.04107 -0.002417 0.004082 -0.002931
6.49410 11.56253 6.67669 -0.001294 0.005388 0.003159
7.52022 0.08843 7.67258 0.001309 -0.000449 0.007262
3.61327 1.73667 8.45563 -0.004262 0.003061 0.006471
2.58078 13.15534 7.46747 0.007908 -0.002659 -0.001167
5.37365 6.19756 9.63522 0.007108 -0.005321 0.000921
8.93921 3.30606 11.81380 -0.008993 0.009560 0.000752
10.29451 7.70621 0.77983 0.003263 0.006564 -0.004360
12.04703 9.43677 0.82781 -0.007761 0.004782 -0.007436
10.14457 11.47813 10.95486 0.007400 -0.009581 -0.004100
8.39910 9.73607 10.87020 0.007771 0.000871 -0.004487
1.25482 11.83799 0.06611 0.018110 -0.001968 -0.010901
1.82328 12.52835 2.38390 0.000668 -0.000185 0.006984
11.08978 13.07099 3.21376 0.008357 -0.000055 0.003336
10.52591 12.28012 0.94353 0.000335 0.004011 -0.004085
1.48302 1.83305 7.56962 0.012346 0.005429 -0.005093
10.92898 12.22135 7.66238 0.004513 0.003244 -0.001383
9.80692 1.11422 11.89158 0.006639 -0.002208 -0.008830
9.16406 1.89330 0.73074 -0.004618 -0.009080 -0.001252
13.28717 2.68562 1.66071 0.007886 -0.005974 0.005143
0.48924 1.85049 12.83878 -0.008986 0.001380 -0.008000
8.98545 4.06153 1.17477 -0.001579 0.001271 0.021244
7.05692 5.23658 2.20317 0.007030 -0.002705 0.006210
8.47383 4.14862 6.11474 -0.000307 0.000637 0.000713
10.38870 2.91384 5.07674 -0.012402 0.006210 -0.005933
7.25896 9.10239 7.18699 -0.004709 -0.001212 0.000430
3.13770 6.15530 7.12905 0.003508 0.006917 0.000817
1.11955 10.14570 9.23804 0.007285 0.008113 0.008476
13.42748 12.13976 9.88544 -0.002851 0.000898 0.001870
3.58854 0.33121 11.49030 -0.000280 0.002299 0.008445
4.75555 11.68092 10.99020 -0.006151 -0.002636 0.003213
13.23751 3.36641 11.17614 0.002280 0.000919 -0.006612
11.51211 3.42123 9.38483 -0.008278 0.003277 -0.000021
1.17201 5.00515 6.87601 0.004385 0.005531 -0.033562
2.91216 4.39911 8.52651 -0.013727 0.000955 -0.009473
11.82180 7.29739 3.68377 0.001653 -0.000426 -0.004310
9.73930 8.41527 8.19130 0.000315 -0.008835 -0.002627
7.79256 10.65054 2.43336 -0.001310 -0.002059 0.011320
6.36381 12.54837 1.72162 0.015950 -0.003372 0.019173
7.86772 1.43792 4.99268 -0.006217 -0.012253 -0.016232
9.30588 13.00064 5.71085 -0.001480 0.010290 0.012780
4.00769 2.71095 3.03224 0.002526 0.006098 0.016026
2.83353 3.45734 0.95663 -0.003976 0.000737 0.006942
5.87225 1.53793 11.97574 -0.007297 -0.001327 0.000082
7.06809 0.86734 0.61309 0.002444 -0.001502 -0.001799
11.26105 6.62763 10.29176 0.024587 0.001746 0.019244
3.75176 2.87216 12.12795 -0.017601 0.007409 -0.014231
-----------------------------------------------------------------------------------
total drift: -0.020647 -0.042136 0.012925
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4345201959 eV
energy without entropy= -1428.4817000034 energy(sigma->0) = -1428.45024680
d Force = 0.2862896E-03[-0.176E-03, 0.748E-03] d Energy = 0.3403420E-03-0.541E-04
d Force = 0.2057795E+00[ 0.206E+00, 0.206E+00] d Ewald = 0.2057797E+00-0.229E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2864077E-03 (-0.6155643E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5174731 magnetization
free energy = -0.142843480698E+04 energy without entropy= -0.142848206299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.1018134E-03 (-0.1348160E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5176555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9638
0.9638
free energy = -0.142843490879E+04 energy without entropy= -0.142848213618E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.7080016E-05 (-0.4069334E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5176555 magnetization
free energy = -0.142843490171E+04 energy without entropy= -0.142848216340E+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 -57.1067 2 -55.1924 3 -55.2110 4 -57.1268 5 -55.0498
6 -55.2576 7 -55.2734 8 -55.1586 9 -57.1957 10 -57.2186
11 -55.3126 12 -54.3943 13 -54.2750 14 -55.8266 15 -54.3313
16 -54.4463 17 -55.6365 18 -54.2191 19 -54.3147 20 -55.3611
21 -54.3698 22 -54.2071 23 -57.3819 24 -55.4920 25 -55.4867
26 -57.4235 27 -55.3899 28 -55.4966 29 -55.4624 30 -55.3123
31 -57.3584 32 -57.4068 33 -55.2744 34 -54.0787 35 -54.0317
36 -55.3870 37 -53.8378 38 -54.1006 39 -55.5315 40 -54.0986
41 -54.2658 42 -55.2122 43 -54.2280 44 -54.0843 45 -57.2646
46 -55.2949 47 -55.3738 48 -57.2576 49 -55.2405 50 -55.4443
51 -55.2164 52 -55.1637 53 -56.9051 54 -57.4537 55 -55.3353
56 -54.1659 57 -54.2525 58 -55.6602 59 -54.1392 60 -54.2354
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116 -70.5296 117 -70.5536 118 -70.6541 119 -71.1428 120 -70.7533
121 -77.2295 122 -75.8027 123 -75.7716 124 -75.8984 125 -75.9582
126 -76.8209 127 -76.0563 128 -76.1478 129 -76.1042 130 -76.1144
131 -77.2755 132 -76.0440 133 -75.8951 134 -75.4899 135 -75.7194
136 -77.1592 137 -75.8055 138 -75.9801 139 -75.9741 140 -75.8441
141 -77.0763 142 -76.6521 143 -76.4015 144 -76.0253 145 -75.9399
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151 -37.7265 152 -37.4435 153 -37.4659 154 -37.7128 155 -37.6128
156 -38.3680 157 -38.1734 158 -37.2412 159 -37.3732 160 -36.9164
161 -37.2392 162 -37.3005 163 -37.3795 164 -37.5351 165 -37.3986
166 -38.2522 167 -38.0847 168 -37.2076 169 -37.6823 170 -37.3723
171 -37.3964 172 -37.5830 173 -37.6863 174 -37.9989 175 -37.8346
176 -38.1395 177 -38.2265 178 -37.2345 179 -37.6415 180 -37.3318
181 -37.1624 182 -37.8211 183 -38.0638 184 -38.1503 185 -37.7036
186 -38.2908 187 -38.3252 188 -37.6597 189 -37.6934 190 -37.5540
191 -37.7756 192 -36.8289 193 -36.9937 194 -37.2942 195 -37.5264
196 -39.8156 197 -36.7693
E-fermi : -0.3374 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.123 -4.357 -0.452 -0.028 -0.315 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3823.38182 29.37857 -3060.14188 -204.29806 2232.69660 1095.79652
Hartree 5975.27061 9606.42135 6465.32933 -327.20838 1135.23534 196.02427
E(xc) -2772.87009 -2774.83186 -2772.71893 1.00115 5.75306 4.83551
Local -10789.15176-18367.00688-12103.77934 558.70921 -3297.28193 -1212.95859
n-local -1260.40900 -1259.14991 -1258.25690 -8.12838 -0.12452 -5.03451
augment 137.01288 139.32627 140.76481 -0.38399 2.30467 0.23385
Kinetic 11610.43371 11707.34135 11667.80565 -18.39498 -79.30235 -74.92804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2779117 -13.7035682 -16.1797239 1.2965593 -0.7191150 3.9690266
in kB -12.0403689 -9.0270715 -10.6582112 0.8540939 -0.4737089 2.6145516
external PRESSURE = -10.5752172 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.488E+02 -.135E+02 -.767E+02 0.523E+02 0.147E+02 0.789E+02 -.357E+01 -.114E+01 -.225E+01 -.727E-03 0.700E-03 -.202E-02
-.551E+02 0.701E+02 -.962E+02 0.557E+02 -.707E+02 0.968E+02 -.532E+00 0.655E+00 -.589E+00 0.173E-03 0.164E-02 0.737E-04
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-----------------------------------------------------------------------------------------------
0.856E+01 0.525E+01 0.600E+02 0.782E-13 -.115E-11 0.151E-11 -.859E+01 -.530E+01 -.600E+02 0.567E-02 0.585E-02 -.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59093 5.98619 11.81322 -0.010351 0.006850 -0.014046
0.29136 6.68185 12.40459 -0.003877 0.004003 -0.006211
0.37782 7.95604 11.82552 -0.004785 -0.000994 -0.004181
12.76535 8.07261 10.79808 -0.005782 -0.008844 -0.005184
1.30495 8.89792 12.25620 0.009427 -0.008283 0.008434
2.12580 8.47977 13.29678 -0.005098 -0.000079 0.006295
2.05287 7.19614 0.45358 -0.001203 -0.001300 0.012071
1.13863 6.24618 0.01445 0.001894 0.004152 0.003816
2.90692 7.16499 1.66809 0.002737 -0.006082 0.002811
3.02486 9.30907 0.73124 -0.012611 -0.006412 -0.010187
3.66708 9.06131 3.09580 0.004458 0.011161 0.010077
4.60011 10.08645 3.23713 0.004872 0.003730 0.009518
4.67954 10.80264 4.43244 -0.010832 -0.003101 0.009131
3.82100 10.47100 5.47890 -0.001141 -0.005566 -0.011227
2.89060 9.43296 5.34476 -0.003869 0.002468 -0.008167
2.81390 8.72885 4.15741 -0.002815 -0.003833 -0.002996
4.46458 12.27282 6.99079 -0.003125 -0.000882 0.008459
5.85289 12.37153 7.01951 0.000030 0.001202 0.000646
6.43647 0.03202 7.58665 0.004631 -0.002139 -0.006380
5.62769 1.04325 8.10664 0.005905 -0.003678 0.009473
4.23491 0.95077 8.03395 0.003617 0.009132 0.001987
3.65853 13.29754 7.47221 -0.004123 0.008834 0.000472
7.18432 2.06694 9.79824 -0.002349 0.006768 0.006977
7.30280 3.43680 10.36778 0.004137 0.005711 0.012433
6.34322 4.25003 9.75683 0.004447 0.000221 0.003521
5.65752 3.45335 8.71938 -0.004725 -0.011872 -0.010484
6.13511 5.57958 10.10852 0.000237 0.006544 0.002989
7.00637 6.06237 11.07597 0.000326 -0.003099 -0.000906
7.98652 5.25763 11.66236 -0.002816 -0.007873 -0.007053
8.15996 3.91370 11.35293 -0.000059 -0.004574 0.000990
8.84073 6.11312 12.51127 -0.003194 -0.001914 0.011591
7.19823 7.45545 11.55699 0.004140 0.002908 0.000250
9.26202 8.56871 12.49034 0.004950 0.002844 -0.010138
10.27228 8.51118 0.05272 0.000322 0.005898 0.006771
11.26670 9.47958 0.06881 -0.001825 -0.002407 0.003863
11.23239 10.52826 12.55729 0.001638 -0.002093 -0.011272
10.19128 10.63090 11.63589 -0.005771 0.001858 -0.010702
9.20719 9.64916 11.59539 -0.001792 0.001740 -0.004860
12.59096 11.97192 0.38942 0.009282 0.003996 -0.007927
0.46011 12.10070 0.76217 0.006151 0.004685 0.016895
0.78085 12.49777 2.06581 0.002438 -0.001493 0.010603
13.22184 12.79850 2.95817 0.000159 0.001712 -0.002634
11.88703 12.77767 2.52993 0.006588 -0.001290 0.011126
11.56617 12.35024 1.25858 0.007055 0.001545 0.002258
12.57019 12.31212 5.25032 0.010999 -0.001799 -0.009026
12.61989 13.02848 6.52945 -0.004192 -0.001065 -0.009092
0.20265 0.47866 6.46523 -0.000883 0.003931 -0.005253
0.68745 0.53150 5.04227 -0.000998 -0.014697 -0.014539
0.61950 1.17107 7.59851 -0.005209 -0.003683 -0.002274
13.31818 0.96776 8.74509 -0.002111 -0.003191 -0.000665
12.15392 0.20449 8.71854 -0.006729 -0.000048 0.005165
11.79181 12.88932 7.63128 0.007142 0.008068 -0.001472
11.45588 0.31221 10.01117 0.000808 0.002152 -0.007199
0.04707 1.49411 10.15838 -0.006645 0.002332 0.007449
11.92459 1.47423 12.16962 -0.011093 -0.004056 0.006788
10.57480 1.48667 12.56742 -0.000641 -0.002086 -0.004074
10.21142 1.93118 0.43314 0.004759 0.000627 -0.005991
11.18518 2.39724 1.31725 0.008862 -0.002674 0.000666
12.52994 2.36407 0.94440 0.008882 -0.004190 -0.016276
12.90158 1.89209 13.09295 0.004577 -0.003076 -0.012690
9.78818 3.38895 3.06532 0.000705 -0.000885 -0.000943
8.84564 4.02659 2.25235 -0.011007 0.009513 -0.008918
7.77237 4.70551 2.83355 -0.005250 0.001756 -0.011219
7.63403 4.75051 4.21829 -0.002715 0.006626 0.003205
8.57276 4.09637 5.02835 -0.004607 0.003013 0.002135
9.64007 3.41398 4.45953 -0.000112 -0.000309 0.013575
5.39865 5.37979 5.37178 -0.001181 0.003726 0.002644
5.12526 6.52071 6.31785 -0.011631 0.006635 0.004352
6.23559 7.37394 6.30899 -0.003668 0.003232 -0.003706
7.17855 6.88490 5.28138 -0.003400 -0.000329 0.003041
6.38440 8.45185 7.17781 0.000374 -0.002886 -0.003362
5.31588 8.65736 8.03802 -0.003869 -0.001951 -0.003619
4.16112 7.87355 7.99735 -0.006824 0.001159 -0.002283
4.03315 6.77241 7.14790 -0.009225 0.000646 0.004855
3.15947 8.49778 8.90673 -0.004703 0.004299 0.004888
5.11829 9.75701 9.01084 -0.013420 0.007896 0.010259
3.05660 10.79022 9.97549 -0.000878 -0.008824 -0.004641
1.69403 10.94599 9.69819 0.002852 -0.004713 -0.001449
1.02538 12.11543 10.04888 -0.000040 -0.007846 -0.007739
1.72954 13.19359 10.59174 0.001940 0.002302 0.000800
3.05900 12.99786 10.97899 0.006886 -0.007901 0.000988
3.71557 11.80008 10.69850 -0.000059 -0.017145 -0.005335
1.49525 3.64432 10.00698 -0.028992 0.009066 -0.007409
0.09542 3.06786 10.16456 -0.007460 -0.001875 0.000332
12.56776 3.59121 9.17818 -0.000388 0.003136 -0.009772
12.96290 4.30009 8.09505 0.015991 -0.004592 0.002395
0.90071 4.52558 7.81561 0.002421 -0.003764 0.010329
1.85943 4.18357 8.70625 0.008499 -0.012838 0.000324
11.07223 5.85771 7.88487 -0.006194 -0.009903 0.003026
10.87059 6.99121 6.97875 -0.000445 -0.005713 -0.000105
11.51562 6.71138 5.76493 -0.008722 0.001613 0.011445
12.30076 5.46466 5.94521 -0.000322 -0.000884 0.004630
11.39075 7.54258 4.65482 -0.001032 -0.004920 -0.000825
10.63327 8.68762 4.87700 -0.005565 -0.000767 0.001392
10.11215 9.01537 6.13109 -0.007616 -0.007338 -0.007744
10.18894 8.17327 7.22773 0.001564 0.003221 -0.000340
9.33426 10.26335 6.01230 0.003471 0.014446 -0.017350
10.10007 9.67419 3.90255 0.000500 0.013477 0.002421
8.61576 11.69946 4.13138 -0.006985 0.001253 0.006793
7.81659 11.58800 2.98961 -0.002911 0.001003 -0.008086
7.02256 12.66029 2.58231 -0.005099 0.007785 -0.003486
7.03147 0.37639 3.32965 -0.000086 0.001332 0.007213
7.87570 0.50136 4.43833 0.007871 0.006172 0.006204
8.66880 12.90987 4.83379 0.003270 -0.001808 0.000864
5.58208 1.73322 1.93692 -0.005280 0.016672 -0.009149
4.39445 2.46175 2.04363 -0.003310 0.000892 0.004149
3.75099 2.87206 0.87926 -0.003836 -0.000078 -0.001499
4.27180 2.54883 13.02655 0.011875 -0.002513 -0.002687
5.45567 1.81724 12.94356 0.004598 -0.006416 0.005334
6.13101 1.41727 0.69201 0.007891 -0.011608 0.023910
12.04717 6.88023 10.90004 0.003148 -0.003594 -0.001260
3.41023 8.48240 1.82260 0.003356 0.001468 0.000682
6.19171 2.15443 8.78756 -0.000074 -0.002910 -0.002872
8.39972 7.44906 12.30940 0.007218 0.011656 0.005533
13.40283 13.01025 4.35636 0.007230 0.004342 -0.007032
12.28107 1.05527 10.85518 0.003273 0.003504 0.009570
6.70808 5.63310 4.86366 0.006890 -0.001588 -0.013362
3.76090 9.66417 9.44594 -0.008303 0.008269 0.004118
12.04201 5.02553 7.28831 0.000006 -0.002769 0.011651
9.30999 10.58095 4.65032 -0.002395 0.008468 -0.011845
3.78054 11.09941 6.69811 0.002217 -0.003106 -0.013010
12.16536 4.86473 12.05867 0.003146 -0.005525 0.012247
12.52534 8.97506 10.00818 0.001819 -0.006745 0.005658
3.10561 6.23638 2.43639 -0.002015 0.002272 0.001768
3.33045 10.48284 0.59209 0.002868 -0.005677 -0.002492
12.26293 11.47063 12.54032 0.007504 0.004424 -0.008586
7.76242 1.05092 10.14320 0.000318 0.000563 0.003812
4.79826 3.82758 7.93266 0.002860 0.005804 -0.003351
9.76428 5.75392 13.22379 0.000905 0.008105 0.012018
6.48655 8.42507 11.34122 -0.004782 0.004948 0.003408
10.93926 2.77691 2.62708 0.007549 -0.006792 0.015675
11.96444 11.27660 5.00851 -0.004799 0.006779 0.001984
1.51611 1.26848 4.53979 -0.000291 -0.002680 0.007984
10.34466 13.32266 10.25928 0.004471 0.004367 -0.003736
2.25825 3.72299 10.97599 0.019139 0.001646 0.004040
1.23072 1.01129 10.79801 -0.000499 0.008037 -0.005531
4.69996 4.43002 5.08520 -0.008012 -0.000997 -0.003161
8.17662 7.44021 4.84279 -0.010287 -0.002904 0.001522
2.01999 8.09785 9.11656 0.002032 0.002722 0.000962
5.92934 10.59955 9.34774 0.002869 -0.000275 0.000246
6.20441 1.44893 3.13944 0.010786 -0.002294 -0.002313
10.51380 5.64173 8.95919 0.001106 0.010011 0.010232
13.05170 4.90627 5.16508 0.004458 -0.007058 -0.007586
8.77838 10.87953 6.91865 0.009035 -0.017815 -0.004504
10.24226 9.69961 2.69487 -0.002332 -0.001071 0.015552
1.34377 9.90680 11.85190 -0.001450 -0.005982 -0.007722
1.04281 5.26076 0.47052 0.003764 -0.005382 0.007909
5.24075 10.35452 2.39988 -0.004029 -0.005467 -0.006738
5.38639 11.62464 4.52824 0.004876 -0.006049 -0.002345
2.20724 9.22025 6.16740 0.002611 0.001345 0.001238
2.07264 7.93887 4.04088 -0.007751 -0.001189 -0.002681
6.49421 11.56249 6.67694 -0.001652 0.006191 0.003751
7.52011 0.08828 7.67275 0.004062 0.000187 0.008338
3.61342 1.73685 8.45576 -0.002963 0.001898 0.006045
2.58093 13.15551 7.46770 0.004632 -0.002605 -0.000864
5.37389 6.19760 9.63510 0.004048 -0.000954 -0.000421
8.93904 3.30627 11.81416 -0.006299 0.006739 0.002514
10.29467 7.70686 0.77969 0.002498 0.000900 -0.000170
12.04723 9.43720 0.82718 -0.005455 0.003963 -0.004506
10.14488 11.47770 10.95391 0.007140 -0.008887 -0.005265
8.39929 9.73593 10.86988 0.005231 0.000294 -0.006811
1.25556 11.83810 0.06567 0.011709 -0.000763 -0.006703
1.82354 12.52807 2.38335 0.000504 0.000042 0.006585
11.09033 13.07093 3.21319 0.005840 0.000930 0.004254
10.52640 12.28053 0.94297 0.000766 0.003434 -0.004433
1.48329 1.83289 7.56935 0.009815 0.003928 -0.003969
10.92918 12.22132 7.66204 0.001429 0.001571 -0.000129
9.80701 1.11420 11.89191 0.005259 -0.002664 -0.009262
9.16430 1.89295 0.73096 -0.003541 -0.008857 -0.001450
13.28774 2.68525 1.66081 0.001703 -0.007767 0.001729
0.48895 1.85037 12.83885 -0.004960 0.001638 -0.007382
8.98583 4.06147 1.17514 -0.002184 0.002109 0.015998
7.05722 5.23616 2.20321 0.001394 0.002215 0.000928
8.47314 4.14889 6.11488 -0.000201 0.001060 0.002219
10.38802 2.91431 5.07733 -0.006019 0.002097 -0.001291
7.25865 9.10230 7.18706 -0.001208 0.001202 0.000099
3.13741 6.15544 7.12908 0.000591 0.004643 0.000238
1.11952 10.14575 9.23813 0.004334 0.004597 0.006322
13.42746 12.13979 9.88549 -0.003294 0.000557 0.001367
3.58846 0.33102 11.49071 -0.000568 0.001642 0.008195
4.75532 11.68064 10.99057 -0.005452 -0.002979 0.003615
13.23737 3.36657 11.17625 0.008530 -0.004302 -0.026119
11.51220 3.42141 9.38483 -0.005217 0.004038 -0.000568
1.17190 5.00480 6.87544 0.002535 0.002620 -0.029520
2.91209 4.39904 8.52610 -0.011497 0.000924 -0.010630
11.82172 7.29749 3.68366 0.001331 -0.001045 -0.002087
9.73943 8.41481 8.19142 -0.000192 -0.007517 -0.004187
7.79242 10.65092 2.43400 -0.001700 -0.006328 0.008648
6.36376 12.54860 1.72180 0.013699 -0.005077 0.016217
7.86774 1.43810 4.99253 -0.005719 -0.010249 -0.013839
9.30580 13.00099 5.71114 -0.003209 0.009958 0.009985
4.00787 2.71127 3.03245 0.004909 0.004921 0.012222
2.83383 3.45721 0.95682 -0.012738 0.006594 0.007807
5.87197 1.53765 11.97584 -0.005033 -0.002679 -0.005013
7.06761 0.86753 0.61310 0.009203 -0.005132 -0.002057
11.26109 6.62733 10.29208 0.017648 0.000148 0.013558
3.75160 2.87207 12.12799 -0.016849 0.006141 -0.011895
-----------------------------------------------------------------------------------
total drift: -0.029925 -0.045666 0.009676
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4349017125 eV
energy without entropy= -1428.4821633963 energy(sigma->0) = -1428.45065561
d Force = 0.3616113E-03[ 0.280E-03, 0.443E-03] d Energy = 0.3815166E-03-0.199E-04
d Force = 0.2409396E+00[ 0.241E+00, 0.241E+00] d Ewald = 0.2409390E+00 0.541E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000382 1 .order -0.000362 -0.000443 -0.000280
(g-gl).g = 0.221E-02 g.g = 0.246E-02 gl.gl = 0.265E-02
g(Force) = 0.246E-02 g(Stress)= 0.000E+00 ortho =-0.443E-03
gamma = 0.83330
trial = 0.21200
opt step = 0.57421 (harmonic = 0.57421) maximal distance =0.00201334
next E = -1428.435121 (d E = -0.00060)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1010788E-03 (-0.1773046E-01)
number of electron 692.0000053 magnetization
augmentation part 29.5176432 magnetization
free energy = -0.142843480771E+04 energy without entropy= -0.142848203077E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.2754310E-03 (-0.3710051E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5178767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
1.0186
free energy = -0.142843508314E+04 energy without entropy= -0.142848232286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.2035504E-04 (-0.1188715E-04)
number of electron 692.0000053 magnetization
augmentation part 29.5178698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
0.9895 1.9755
free energy = -0.142843506279E+04 energy without entropy= -0.142848233082E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 980
total energy-change (2. order) : 0.4821632E-06 (-0.5166098E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5178698 magnetization
free energy = -0.142843506231E+04 energy without entropy= -0.142848224922E+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 -57.1077 2 -55.1929 3 -55.2117 4 -57.1279 5 -55.0508
6 -55.2581 7 -55.2737 8 -55.1591 9 -57.1958 10 -57.2189
11 -55.3134 12 -54.3948 13 -54.2755 14 -55.8272 15 -54.3326
16 -54.4470 17 -55.6360 18 -54.2183 19 -54.3135 20 -55.3603
21 -54.3688 22 -54.2059 23 -57.3824 24 -55.4922 25 -55.4871
26 -57.4240 27 -55.3897 28 -55.4971 29 -55.4632 30 -55.3120
31 -57.3588 32 -57.4070 33 -55.2742 34 -54.0784 35 -54.0320
36 -55.3873 37 -53.8378 38 -54.1000 39 -55.5322 40 -54.0989
41 -54.2660 42 -55.2132 43 -54.2288 44 -54.0855 45 -57.2656
46 -55.2953 47 -55.3737 48 -57.2582 49 -55.2406 50 -55.4445
51 -55.2168 52 -55.1644 53 -56.9055 54 -57.4541 55 -55.3359
56 -54.1660 57 -54.2532 58 -55.6612 59 -54.1402 60 -54.2354
61 -55.9388 62 -54.3431 63 -54.5190 64 -55.3600 65 -54.6284
66 -54.4731 67 -57.1731 68 -55.3509 69 -55.3548 70 -57.2427
71 -55.1964 72 -55.2986 73 -55.3440 74 -55.2738 75 -57.2864
76 -57.1346 77 -55.2726 78 -54.1366 79 -54.1874 80 -55.7136
81 -54.0960 82 -54.1504 83 -56.4116 84 -54.9863 85 -54.9814
86 -56.0008 87 -55.1420 88 -54.5810 89 -57.8264 90 -55.5599
91 -55.5671 92 -57.6771 93 -55.3718 94 -55.4000 95 -55.3841
96 -55.3640 97 -57.3101 98 -57.2484 99 -55.3952 100 -54.4967
101 -54.3811 102 -55.8111 103 -54.2647 104 -54.4735 105 -55.4056
106 -53.7336 107 -53.7968 108 -53.5947 109 -53.9277 110 -53.9939
111 -70.2328 112 -70.5717 113 -70.8693 114 -70.8276 115 -70.6447
116 -70.5302 117 -70.5524 118 -70.6550 119 -71.1416 120 -70.7517
121 -77.2294 122 -75.8012 123 -75.7733 124 -75.8986 125 -75.9574
126 -76.8180 127 -76.0548 128 -76.1479 129 -76.1038 130 -76.1143
131 -77.2745 132 -76.0439 133 -75.8944 134 -75.4899 135 -75.7217
136 -77.1595 137 -75.8037 138 -75.9827 139 -75.9755 140 -75.8439
141 -77.0736 142 -76.6492 143 -76.4020 144 -76.0271 145 -75.9435
146 -37.9157 147 -38.0651 148 -37.5809 149 -37.5919 150 -37.7146
151 -37.7310 152 -37.4429 153 -37.4651 154 -37.7106 155 -37.6136
156 -38.3712 157 -38.1755 158 -37.2451 159 -37.3759 160 -36.9168
161 -37.2408 162 -37.2964 163 -37.3785 164 -37.5367 165 -37.3994
166 -38.2495 167 -38.0860 168 -37.2077 169 -37.6816 170 -37.3695
171 -37.3975 172 -37.5843 173 -37.6879 174 -37.9974 175 -37.8369
176 -38.1426 177 -38.2280 178 -37.2365 179 -37.6411 180 -37.3316
181 -37.1622 182 -37.8133 183 -38.0632 184 -38.1466 185 -37.7040
186 -38.2904 187 -38.3251 188 -37.6599 189 -37.6948 190 -37.5530
191 -37.7712 192 -36.8276 193 -36.9995 194 -37.2977 195 -37.5298
196 -39.8204 197 -36.7690
E-fermi : -0.3374 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9431 2.00000
2 -22.6472 2.00000
3 -22.6353 2.00000
4 -22.6151 2.00000
5 -22.5852 2.00000
6 -22.5355 2.00000
7 -22.5071 2.00000
8 -22.4902 2.00000
9 -22.4189 2.00000
10 -22.3959 2.00000
11 -22.3585 2.00000
12 -22.3518 2.00000
13 -22.3120 2.00000
14 -22.2531 2.00000
15 -22.1813 2.00000
16 -22.0568 2.00000
17 -22.0444 2.00000
18 -21.9375 2.00000
19 -21.8800 2.00000
20 -21.8472 2.00000
21 -21.8413 2.00000
22 -21.8130 2.00000
23 -21.7557 2.00000
24 -21.6966 2.00000
25 -21.4649 2.00000
26 -20.2325 2.00000
27 -19.9150 2.00000
28 -19.8499 2.00000
29 -19.8297 2.00000
30 -19.7351 2.00000
31 -19.6972 2.00000
32 -19.6879 2.00000
33 -19.6618 2.00000
34 -19.6160 2.00000
35 -19.3391 2.00000
36 -18.1219 2.00000
37 -18.0651 2.00000
38 -17.9330 2.00000
39 -17.8980 2.00000
40 -17.7067 2.00000
41 -17.2389 2.00000
42 -17.0937 2.00000
43 -17.0757 2.00000
44 -16.9289 2.00000
45 -16.8604 2.00000
46 -16.8049 2.00000
47 -16.7255 2.00000
48 -16.6495 2.00000
49 -16.5507 2.00000
50 -16.3521 2.00000
51 -15.9762 2.00000
52 -15.9127 2.00000
53 -15.8206 2.00000
54 -15.7107 2.00000
55 -15.5786 2.00000
56 -15.3217 2.00000
57 -15.2353 2.00000
58 -15.2157 2.00000
59 -15.0365 2.00000
60 -14.9639 2.00000
61 -14.9471 2.00000
62 -14.7367 2.00000
63 -14.7030 2.00000
64 -14.6795 2.00000
65 -14.3811 2.00000
66 -14.2871 2.00000
67 -14.2557 2.00000
68 -14.1809 2.00000
69 -14.1529 2.00000
70 -14.1307 2.00000
71 -14.0419 2.00000
72 -13.9934 2.00000
73 -13.9453 2.00000
74 -13.9298 2.00000
75 -13.8823 2.00000
76 -13.8235 2.00000
77 -13.6658 2.00000
78 -13.5901 2.00000
79 -13.4452 2.00000
80 -13.3343 2.00000
81 -12.9977 2.00000
82 -12.8758 2.00000
83 -12.8436 2.00000
84 -12.7491 2.00000
85 -12.6168 2.00000
86 -12.5259 2.00000
87 -12.5136 2.00000
88 -12.4568 2.00000
89 -12.4026 2.00000
90 -12.2421 2.00000
91 -12.1285 2.00000
92 -11.9588 2.00000
93 -11.9295 2.00000
94 -11.6985 2.00000
95 -11.6668 2.00000
96 -11.5753 2.00000
97 -11.4156 2.00000
98 -11.4041 2.00000
99 -11.2690 2.00000
100 -11.1714 2.00000
101 -11.1303 2.00000
102 -11.0257 2.00000
103 -10.9981 2.00000
104 -10.9532 2.00000
105 -10.9329 2.00000
106 -10.8558 2.00000
107 -10.7928 2.00000
108 -10.6428 2.00000
109 -10.6076 2.00000
110 -10.5232 2.00000
111 -10.4997 2.00000
112 -10.4849 2.00000
113 -10.3754 2.00000
114 -10.3333 2.00000
115 -10.2916 2.00000
116 -10.2275 2.00000
117 -10.2191 2.00000
118 -10.1581 2.00000
119 -10.1362 2.00000
120 -10.0584 2.00000
121 -10.0061 2.00000
122 -9.9619 2.00000
123 -9.8732 2.00000
124 -9.7511 2.00000
125 -9.6671 2.00000
126 -9.5261 2.00000
127 -9.4219 2.00000
128 -9.3735 2.00000
129 -9.2807 2.00000
130 -9.1723 2.00000
131 -9.1328 2.00000
132 -9.0723 2.00000
133 -9.0546 2.00000
134 -8.9979 2.00000
135 -8.9064 2.00000
136 -8.8118 2.00000
137 -8.7726 2.00000
138 -8.7548 2.00000
139 -8.7400 2.00000
140 -8.6604 2.00000
141 -8.6507 2.00000
142 -8.4221 2.00000
143 -8.3570 2.00000
144 -8.2999 2.00000
145 -8.2357 2.00000
146 -8.0957 2.00000
147 -8.0622 2.00000
148 -8.0389 2.00000
149 -7.9681 2.00000
150 -7.8651 2.00000
151 -7.8186 2.00000
152 -7.8023 2.00000
153 -7.7547 2.00000
154 -7.7457 2.00000
155 -7.6715 2.00000
156 -7.6291 2.00000
157 -7.5845 2.00000
158 -7.5285 2.00000
159 -7.4854 2.00000
160 -7.3818 2.00000
161 -7.3433 2.00000
162 -7.2982 2.00000
163 -7.2532 2.00000
164 -7.1680 2.00000
165 -7.1511 2.00000
166 -7.1128 2.00000
167 -7.0979 2.00000
168 -7.0751 2.00000
169 -7.0717 2.00000
170 -7.0591 2.00000
171 -7.0064 2.00000
172 -6.9859 2.00000
173 -6.9741 2.00000
174 -6.9618 2.00000
175 -6.9204 2.00000
176 -6.8884 2.00000
177 -6.8690 2.00000
178 -6.8462 2.00000
179 -6.8102 2.00000
180 -6.7767 2.00000
181 -6.7655 2.00000
182 -6.7515 2.00000
183 -6.7006 2.00000
184 -6.6928 2.00000
185 -6.6408 2.00000
186 -6.6385 2.00000
187 -6.6150 2.00000
188 -6.5899 2.00000
189 -6.5399 2.00000
190 -6.5274 2.00000
191 -6.4732 2.00000
192 -6.4322 2.00000
193 -6.4127 2.00000
194 -6.3892 2.00000
195 -6.3529 2.00000
196 -6.3336 2.00000
197 -6.3286 2.00000
198 -6.3106 2.00000
199 -6.2918 2.00000
200 -6.2460 2.00000
201 -6.2269 2.00000
202 -6.1823 2.00000
203 -6.1477 2.00000
204 -6.1328 2.00000
205 -6.1021 2.00000
206 -6.0783 2.00000
207 -6.0625 2.00000
208 -6.0525 2.00000
209 -6.0061 2.00000
210 -5.9867 2.00000
211 -5.9610 2.00000
212 -5.9492 2.00000
213 -5.9045 2.00000
214 -5.8976 2.00000
215 -5.8711 2.00000
216 -5.8600 2.00000
217 -5.8442 2.00000
218 -5.8193 2.00000
219 -5.8076 2.00000
220 -5.7784 2.00000
221 -5.7518 2.00000
222 -5.7242 2.00000
223 -5.7090 2.00000
224 -5.6642 2.00000
225 -5.6456 2.00000
226 -5.6352 2.00000
227 -5.5920 2.00000
228 -5.5714 2.00000
229 -5.5279 2.00000
230 -5.5043 2.00000
231 -5.4866 2.00000
232 -5.4702 2.00000
233 -5.4667 2.00000
234 -5.4151 2.00000
235 -5.4055 2.00000
236 -5.3508 2.00000
237 -5.3256 2.00000
238 -5.3070 2.00000
239 -5.2776 2.00000
240 -5.2600 2.00000
241 -5.2363 2.00000
242 -5.2079 2.00000
243 -5.1884 2.00000
244 -5.1572 2.00000
245 -5.1347 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3823.11605 28.77996 -3060.22000 -204.34190 2231.46954 1096.41796
Hartree 5975.04270 9606.22625 6465.31484 -327.30156 1134.71053 196.43413
E(xc) -2772.88109 -2774.84632 -2772.72938 1.00183 5.75068 4.83531
Local -10789.03325-18366.28857-12103.77078 558.84785 -3295.65977 -1213.94595
n-local -1260.45196 -1259.16566 -1258.27156 -8.12236 -0.11609 -5.04198
augment 137.00638 139.32086 140.76342 -0.38517 2.30880 0.23271
Kinetic 11610.51112 11707.44623 11667.78304 -18.42073 -79.23737 -74.90587
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1046004 -13.7097091 -16.3128685 1.2779632 -0.7736792 4.0263166
in kB -11.9262020 -9.0311168 -10.7459187 0.8418439 -0.5096525 2.6522908
external PRESSURE = -10.5677458 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.227E+02 0.495E+02 0.548E+02 -.228E+02 -.545E+02 -.578E+02 0.675E-01 0.503E+01 0.302E+01 -.520E-03 -.196E-04 0.336E-03
0.380E+02 0.214E+02 0.611E+02 -.416E+02 -.220E+02 -.657E+02 0.354E+01 0.607E+00 0.462E+01 -.517E-03 0.118E-02 0.650E-03
-.556E+00 -.457E+02 -.370E+02 0.478E+00 0.508E+02 0.399E+02 0.734E-01 -.506E+01 -.295E+01 -.115E-02 -.572E-03 -.114E-02
-.280E+02 -.335E+02 -.464E+02 0.314E+02 0.340E+02 0.511E+02 -.337E+01 -.478E+00 -.475E+01 -.642E-03 -.336E-03 -.392E-03
0.378E+02 -.157E+02 -.444E+02 -.399E+02 0.171E+02 0.497E+02 0.208E+01 -.137E+01 -.534E+01 0.106E-02 -.659E-03 -.740E-03
0.438E+02 -.295E+02 -.180E+02 -.487E+02 0.326E+02 0.184E+02 0.483E+01 -.312E+01 -.432E+00 0.691E-03 -.184E-03 0.186E-04
-.143E+02 0.261E+02 0.246E+02 0.165E+02 -.277E+02 -.297E+02 -.221E+01 0.153E+01 0.508E+01 -.605E-03 0.438E-03 0.855E-03
-.400E+02 0.359E+02 0.207E+02 0.449E+02 -.389E+02 -.212E+02 -.495E+01 0.293E+01 0.480E+00 -.116E-02 0.569E-03 0.103E-02
0.564E+02 0.256E+01 0.317E+02 -.620E+02 -.441E+01 -.360E+02 0.560E+01 0.185E+01 0.430E+01 0.372E-03 -.656E-04 0.172E-04
0.907E+01 -.180E+02 0.175E+02 -.120E+02 0.198E+02 -.224E+02 0.292E+01 -.182E+01 0.486E+01 0.708E-03 -.296E-03 0.104E-02
-----------------------------------------------------------------------------------------------
0.872E+01 0.534E+01 0.600E+02 0.586E-13 0.128E-11 -.416E-12 -.872E+01 -.534E+01 -.599E+02 -.235E-01 -.319E-01 -.888E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59079 5.98602 11.81351 -0.013833 -0.013575 -0.007181
0.29135 6.68150 12.40465 -0.004356 0.003638 -0.004471
0.37771 7.95554 11.82539 0.005441 0.003636 0.004461
12.76525 8.07193 10.79807 0.001040 -0.001586 -0.002079
1.30503 8.89753 12.25629 -0.003573 -0.013743 -0.003964
2.12551 8.47957 13.29691 -0.003113 -0.008757 0.010701
2.05255 7.19596 0.45411 -0.007792 -0.004179 0.000245
1.13851 6.24587 0.01473 0.003355 0.002954 0.005213
2.90668 7.16460 1.66824 0.005139 0.001117 0.003385
3.02473 9.30855 0.73091 -0.002551 0.017564 -0.004954
3.66725 9.06144 3.09586 -0.011993 -0.004809 0.000361
4.60013 10.08626 3.23717 0.012849 0.010579 0.006331
4.67930 10.80242 4.43249 -0.007146 -0.004857 0.003144
3.82070 10.47112 5.47875 0.004441 0.008396 0.005217
2.89048 9.43340 5.34480 -0.018923 -0.016095 -0.011403
2.81379 8.72911 4.15738 0.009770 0.008451 -0.000276
4.46463 12.27289 6.99102 -0.002956 0.009590 0.011178
5.85303 12.37148 7.01995 -0.006304 0.001467 -0.001242
6.43638 0.03200 7.58720 0.008265 -0.002190 -0.010277
5.62795 1.04361 8.10687 0.002294 -0.014914 0.006622
4.23526 0.95097 8.03424 -0.005710 0.014011 0.003960
3.65861 13.29784 7.47261 0.009137 0.004091 -0.002975
7.18427 2.06741 9.79862 0.010580 -0.020088 0.013776
7.30296 3.43724 10.36833 -0.006599 -0.005957 -0.001761
6.34354 4.25038 9.75716 -0.003840 0.003672 -0.003944
5.65782 3.45354 8.71935 -0.006371 -0.004304 -0.008996
6.13535 5.58019 10.10868 0.001960 -0.018452 -0.003191
7.00643 6.06239 11.07610 0.007099 0.013486 0.008958
7.98650 5.25777 11.66273 0.000668 -0.004034 -0.002912
8.15985 3.91383 11.35347 0.004355 0.004192 0.007163
8.84064 6.11337 12.51185 0.001125 0.001722 0.014546
7.19813 7.45561 11.55708 0.009660 0.008422 0.004876
9.26202 8.56930 12.49027 0.001516 -0.008758 -0.009146
10.27231 8.51171 0.05240 0.007957 0.017411 0.005971
11.26687 9.48002 0.06816 -0.008212 -0.002421 -0.000921
11.23253 10.52837 12.55632 0.003288 0.000110 -0.011486
10.19153 10.63061 11.63474 -0.003950 0.003537 -0.004501
9.20730 9.64898 11.59482 0.002612 0.012243 -0.005797
12.59173 11.97163 0.38846 -0.000965 0.003419 -0.012752
0.46056 12.10048 0.76125 0.024365 0.003067 0.017656
0.78118 12.49749 2.06509 0.007094 -0.003202 0.014231
13.22251 12.79816 2.95789 0.000359 0.001439 -0.018754
11.88789 12.77754 2.52906 0.004568 -0.002042 0.014580
11.56708 12.35016 1.25766 0.004071 0.003273 0.006542
12.57065 12.31228 5.24954 -0.001294 -0.011999 0.008413
12.61999 13.02860 6.52898 -0.005845 -0.000681 -0.004569
0.20296 0.47865 6.46472 -0.007287 0.001883 0.002988
0.68792 0.53132 5.04181 0.003615 -0.006461 -0.008025
0.61963 1.17098 7.59825 -0.004193 -0.002191 -0.000779
13.31816 0.96789 8.74500 0.004990 -0.003778 -0.011630
12.15395 0.20455 8.71846 -0.003046 -0.001121 -0.002880
11.79185 12.88937 7.63116 0.020520 0.012649 -0.015937
11.45603 0.31237 10.01089 -0.007991 0.002916 0.002706
0.04719 1.49440 10.15825 -0.009347 -0.006509 0.001336
11.92464 1.47433 12.16955 -0.011532 -0.002930 0.014929
10.57497 1.48669 12.56785 0.004115 -0.006009 -0.017687
10.21188 1.93094 0.43342 -0.004756 0.006694 0.008545
11.18533 2.39721 1.31785 0.007437 -0.002582 0.002709
12.52999 2.36377 0.94481 0.017933 0.003427 -0.002147
12.90135 1.89203 13.09336 0.003571 -0.006620 -0.026434
9.78819 3.38899 3.06570 -0.006747 0.003506 0.020625
8.84576 4.02668 2.25266 -0.002972 0.002628 -0.002540
7.77259 4.70539 2.83366 -0.009058 0.002360 0.001743
7.63330 4.75084 4.21844 0.010918 -0.001374 -0.007870
8.57192 4.09696 5.02870 0.005244 -0.004147 -0.003410
9.63959 3.41446 4.46026 -0.013659 0.007707 -0.005714
5.39772 5.38022 5.37183 -0.000672 -0.017033 -0.009402
5.12452 6.52097 6.31789 -0.002463 0.002723 -0.002868
6.23501 7.37408 6.30902 -0.004408 -0.000144 -0.005221
7.17795 6.88529 5.28150 -0.015833 -0.018138 0.001681
6.38404 8.45182 7.17772 -0.008599 -0.003269 0.003553
5.31539 8.65718 8.03791 -0.003315 0.008456 0.003440
4.16067 7.87356 7.99735 -0.009725 -0.000198 -0.001432
4.03255 6.77246 7.14777 -0.008863 0.008343 0.013213
3.15905 8.49779 8.90697 0.010651 0.005711 -0.001048
5.11779 9.75698 9.01102 0.000662 0.009686 0.006598
3.05648 10.78992 9.97543 -0.006846 0.008083 0.005445
1.69389 10.94585 9.69821 0.008123 0.001823 0.001760
1.02533 12.11535 10.04885 0.000999 -0.002294 -0.005616
1.72941 13.19366 10.59176 0.006011 -0.000506 0.000920
3.05886 12.99767 10.97942 0.003551 -0.010444 -0.002517
3.71529 11.79970 10.69889 -0.002899 -0.013217 -0.007622
1.49513 3.64428 10.00699 -0.026257 0.015589 -0.050517
0.09579 3.06782 10.16356 -0.031507 0.008364 0.056943
12.56802 3.59140 9.17783 -0.011395 -0.009177 -0.000414
12.96311 4.29954 8.09460 -0.003843 0.009934 -0.006430
0.90035 4.52492 7.81487 0.030086 0.005006 0.005136
1.85949 4.18324 8.70546 -0.008196 -0.014354 0.012552
11.07204 5.85756 7.88483 -0.010445 -0.020894 0.023142
10.87050 6.99080 6.97879 -0.006402 0.002372 -0.005641
11.51522 6.71114 5.76485 -0.001281 -0.004362 0.009743
12.30043 5.46433 5.94504 -0.001385 -0.000015 0.011311
11.39063 7.54243 4.65483 -0.003617 0.000910 -0.006262
10.63311 8.68759 4.87689 -0.001916 -0.010213 0.003506
10.11199 9.01483 6.13117 -0.013220 0.010988 -0.020148
10.18874 8.17294 7.22758 0.005628 -0.008104 0.012077
9.33418 10.26318 6.01264 0.013850 0.003928 -0.037144
10.10015 9.67412 3.90218 -0.006992 0.018641 0.045724
8.61607 11.69943 4.13199 -0.020147 0.017407 -0.002701
7.81641 11.58853 2.99045 -0.002890 -0.002194 -0.013168
7.02219 12.66050 2.58256 0.006311 0.010240 0.007434
7.03137 0.37680 3.32966 0.011086 -0.009418 0.013611
7.87569 0.50158 4.43858 0.004083 -0.000055 -0.003911
8.66870 12.91012 4.83404 0.012120 -0.000770 0.013324
5.58200 1.73371 1.93694 0.017196 0.002106 -0.004755
4.39485 2.46196 2.04386 -0.025254 0.015140 0.013831
3.75104 2.87215 0.87962 0.016162 -0.014359 -0.015821
4.27169 2.54848 13.02660 -0.001706 0.008692 0.003988
5.45546 1.81707 12.94339 0.002034 -0.005468 0.013947
6.13063 1.41758 0.69193 0.004482 -0.011663 0.026944
12.04697 6.87992 10.90022 0.010936 -0.009747 0.009184
3.40996 8.48210 1.82251 0.008716 0.009480 0.009950
6.19176 2.15457 8.78770 0.008685 0.009397 0.006075
8.39991 7.44954 12.30969 -0.006387 -0.000159 -0.001943
13.40336 13.01028 4.35596 0.006282 -0.000331 -0.015753
12.28127 1.05527 10.85519 0.000923 0.005820 0.006733
6.70768 5.63328 4.86332 -0.019832 0.012037 0.002933
3.76061 9.66434 9.44608 -0.004935 -0.005440 -0.001425
12.04160 5.02531 7.28837 0.010212 -0.006395 0.004852
9.31006 10.58098 4.65037 0.002089 -0.000374 -0.000073
3.78033 11.10002 6.69813 -0.001122 -0.017426 -0.023701
12.16531 4.86435 12.05966 0.007582 0.014120 0.001960
12.52571 8.97459 10.00838 -0.003438 -0.003795 -0.000089
3.10571 6.23598 2.43633 -0.001865 -0.001799 0.007151
3.33088 10.48245 0.59136 -0.004304 -0.027545 0.002589
12.26331 11.47065 12.53921 0.006671 0.004293 -0.006246
7.76236 1.05100 10.14374 -0.013228 0.025820 -0.004762
4.79874 3.82795 7.93240 0.007496 0.002975 0.002935
9.76400 5.75427 13.22484 -0.004014 0.008558 0.003883
6.48635 8.42526 11.34137 -0.000353 -0.002208 0.003365
10.93908 2.77684 2.62792 0.016193 -0.012802 0.002399
11.96478 11.27658 5.00815 0.001275 0.015932 -0.000107
1.51679 1.26842 4.53976 -0.002832 -0.004028 0.004792
10.34454 13.32319 10.25890 0.011641 0.004593 -0.002823
2.25808 3.72306 10.97553 0.032069 0.003081 0.025740
1.23072 1.01158 10.79767 0.005011 0.004024 -0.002044
4.69880 4.43025 5.08524 0.008809 0.018239 0.002319
8.17583 7.44054 4.84310 0.007769 0.006297 -0.004852
2.01985 8.09775 9.11688 -0.011356 -0.000208 0.003357
5.92923 10.59939 9.34786 -0.006494 -0.008152 -0.003271
6.20524 1.44935 3.13937 -0.006271 0.012916 -0.012954
10.51365 5.64156 8.95949 0.008139 0.015237 -0.005416
13.05170 4.90581 5.16534 0.002342 -0.005046 -0.010001
8.77855 10.87932 6.91885 0.001898 -0.010527 0.005807
10.24239 9.69993 2.69500 0.002421 -0.002500 -0.020946
1.34398 9.90617 11.85145 -0.001000 -0.004644 -0.006594
1.04296 5.26031 0.47090 0.002831 -0.001023 0.005299
5.24099 10.35411 2.39997 -0.004494 -0.004833 -0.004837
5.38660 11.62369 4.52812 0.009729 0.002472 0.000191
2.20689 9.22011 6.16731 0.006404 0.004752 -0.001466
2.07283 7.93945 4.04055 -0.017184 -0.010836 -0.002149
6.49439 11.56242 6.67737 -0.002469 0.007756 0.004364
7.51993 0.08803 7.67303 0.009057 0.001367 0.009754
3.61369 1.73715 8.45597 -0.001151 -0.000085 0.005187
2.58119 13.15581 7.46809 -0.001248 -0.002652 -0.000645
5.37431 6.19766 9.63490 -0.001809 0.006443 -0.002806
8.93874 3.30663 11.81479 -0.001191 0.001606 0.005345
10.29492 7.70796 0.77946 0.001102 -0.009300 0.007343
12.04757 9.43793 0.82610 -0.002199 0.002516 0.000716
10.14540 11.47696 10.95228 0.006120 -0.006674 -0.006287
8.39963 9.73570 10.86933 -0.000135 -0.000516 -0.010746
1.25683 11.83829 0.06491 0.000546 0.001149 0.000518
1.82397 12.52758 2.38240 -0.000091 0.000597 0.006455
11.09126 13.07082 3.21222 0.001896 0.001973 0.005505
10.52724 12.28124 0.94202 0.002003 0.002025 -0.004025
1.48376 1.83260 7.56890 0.005087 0.001374 -0.001973
10.92952 12.22126 7.66146 -0.003864 -0.001286 0.002095
9.80716 1.11416 11.89246 0.003187 -0.003107 -0.010004
9.16470 1.89236 0.73132 -0.001358 -0.008121 -0.002144
13.28872 2.68460 1.66097 -0.009422 -0.010588 -0.004626
0.48848 1.85017 12.83896 0.001797 0.002048 -0.006590
8.98649 4.06137 1.17577 -0.003749 0.003380 0.006860
7.05773 5.23544 2.20329 -0.008960 0.011027 -0.008684
8.47196 4.14935 6.11513 0.000248 0.001530 0.005448
10.38686 2.91513 5.07833 0.005236 -0.005421 0.006469
7.25811 9.10215 7.18717 0.004630 0.005047 -0.000247
3.13691 6.15566 7.12914 -0.004948 0.000010 -0.000558
1.11946 10.14584 9.23828 -0.001027 -0.001926 0.002189
13.42743 12.13984 9.88557 -0.004319 -0.000090 0.000496
3.58833 0.33070 11.49142 -0.000976 0.000640 0.007244
4.75493 11.68017 10.99119 -0.004308 -0.003317 0.003729
13.23714 3.36685 11.17645 0.019547 -0.013859 -0.060826
11.51235 3.42171 9.38483 0.000153 0.005256 -0.001379
1.17172 5.00418 6.87447 -0.000773 -0.001782 -0.021767
2.91197 4.39892 8.52538 -0.007290 0.001435 -0.012121
11.82160 7.29765 3.68348 0.000835 -0.002173 0.001818
9.73964 8.41402 8.19163 -0.001066 -0.005115 -0.006696
7.79220 10.65156 2.43509 -0.002394 -0.013563 0.003740
6.36368 12.54899 1.72210 0.009505 -0.008571 0.010404
7.86778 1.43842 4.99227 -0.004857 -0.005974 -0.009253
9.30566 13.00159 5.71163 -0.006113 0.009271 0.005097
4.00818 2.71181 3.03282 0.008064 0.002835 0.006022
2.83436 3.45698 0.95714 -0.028547 0.016745 0.009367
5.87149 1.53718 11.97600 -0.000696 -0.004985 -0.014274
7.06679 0.86785 0.61311 0.021411 -0.011690 -0.002550
11.26115 6.62683 10.29262 0.005164 -0.002848 0.003152
3.75131 2.87192 12.12806 -0.016047 0.004645 -0.008868
-----------------------------------------------------------------------------------
total drift: -0.024162 -0.036446 0.004610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4350623075 eV
energy without entropy= -1428.4822492197 energy(sigma->0) = -1428.45079128
d Force = 0.1315135E-03[-0.215E-03, 0.478E-03] d Energy = 0.1605950E-03-0.291E-04
d Force = 0.4109536E+00[ 0.411E+00, 0.411E+00] d Ewald = 0.4109542E+00-0.637E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.7235365E-05 (-0.1705354E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5176734 magnetization
free energy = -0.142843505555E+04 energy without entropy= -0.142848228735E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2674774E-04 (-0.3593694E-04)
number of electron 692.0000053 magnetization
augmentation part 29.5176762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
0.9670
free energy = -0.142843508230E+04 energy without entropy= -0.142848230364E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) : 0.2928435E-05 (-0.9149500E-06)
number of electron 692.0000053 magnetization
augmentation part 29.5176762 magnetization
free energy = -0.142843507937E+04 energy without entropy= -0.142848229354E+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 -57.1072 2 -55.1929 3 -55.2115 4 -57.1277 5 -55.0505
6 -55.2581 7 -55.2737 8 -55.1590 9 -57.1960 10 -57.2190
11 -55.3136 12 -54.3950 13 -54.2758 14 -55.8275 15 -54.3326
16 -54.4472 17 -55.6362 18 -54.2186 19 -54.3139 20 -55.3606
21 -54.3692 22 -54.2063 23 -57.3821 24 -55.4921 25 -55.4868
26 -57.4239 27 -55.3898 28 -55.4969 29 -55.4629 30 -55.3121
31 -57.3585 32 -57.4068 33 -55.2740 34 -54.0784 35 -54.0318
36 -55.3870 37 -53.8375 38 -54.1001 39 -55.5319 40 -54.0986
41 -54.2659 42 -55.2127 43 -54.2286 44 -54.0851 45 -57.2653
46 -55.2952 47 -55.3739 48 -57.2579 49 -55.2405 50 -55.4444
51 -55.2167 52 -55.1642 53 -56.9054 54 -57.4541 55 -55.3355
56 -54.1659 57 -54.2529 58 -55.6607 59 -54.1398 60 -54.2355
61 -55.9386 62 -54.3434 63 -54.5193 64 -55.3602 65 -54.6287
66 -54.4732 67 -57.1728 68 -55.3508 69 -55.3547 70 -57.2429
71 -55.1963 72 -55.2984 73 -55.3440 74 -55.2740 75 -57.2859
76 -57.1344 77 -55.2728 78 -54.1368 79 -54.1874 80 -55.7136
81 -54.0959 82 -54.1504 83 -56.4115 84 -54.9859 85 -54.9816
86 -56.0014 87 -55.1423 88 -54.5813 89 -57.8265 90 -55.5599
91 -55.5670 92 -57.6770 93 -55.3717 94 -55.4000 95 -55.3841
96 -55.3640 97 -57.3102 98 -57.2484 99 -55.3959 100 -54.4972
101 -54.3816 102 -55.8117 103 -54.2655 104 -54.4739 105 -55.4061
106 -53.7337 107 -53.7968 108 -53.5948 109 -53.9279 110 -53.9941
111 -70.2323 112 -70.5715 113 -70.8689 114 -70.8273 115 -70.6439
116 -70.5298 117 -70.5526 118 -70.6550 119 -71.1418 120 -70.7523
121 -77.2295 122 -75.8022 123 -75.7724 124 -75.8992 125 -75.9574
126 -76.8196 127 -76.0550 128 -76.1476 129 -76.1039 130 -76.1144
131 -77.2748 132 -76.0436 133 -75.8952 134 -75.4896 135 -75.7207
136 -77.1595 137 -75.8045 138 -75.9812 139 -75.9756 140 -75.8436
141 -77.0751 142 -76.6503 143 -76.4018 144 -76.0265 145 -75.9423
146 -37.9161 147 -38.0650 148 -37.5812 149 -37.5917 150 -37.7150
151 -37.7302 152 -37.4431 153 -37.4650 154 -37.7110 155 -37.6134
156 -38.3702 157 -38.1747 158 -37.2446 159 -37.3754 160 -36.9158
161 -37.2397 162 -37.2965 163 -37.3786 164 -37.5375 165 -37.3998
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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 904.81754 904.81754 904.81754
Ewald -3823.19850 28.96572 -3060.19592 -204.32831 2231.85014 1096.22532
Hartree 5975.11072 9606.26578 6465.31708 -327.26648 1134.86460 196.31029
E(xc) -2772.87755 -2774.84160 -2772.72605 1.00165 5.75159 4.83523
Local -10789.06395-18366.49227-12103.77119 558.79471 -3296.15625 -1213.64135
n-local -1260.43684 -1259.15965 -1258.26462 -8.12676 -0.11726 -5.03909
augment 137.00931 139.32296 140.76446 -0.38462 2.30767 0.23294
Kinetic 11610.49202 11707.40946 11667.78372 -18.41067 -79.25977 -74.91266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1472381 -13.7120559 -16.2749852 1.2795190 -0.7592810 4.0106798
in kB -11.9542891 -9.0326626 -10.7209635 0.8428688 -0.5001678 2.6419902
external PRESSURE = -10.5693051 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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0.397E+02 -.226E+02 0.262E+01 -.439E+02 0.259E+02 -.519E+01 0.415E+01 -.335E+01 0.256E+01 0.156E-03 0.122E-03 -.411E-04
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0.480E+02 0.326E+02 -.590E+01 -.527E+02 -.362E+02 0.612E+01 0.468E+01 0.362E+01 -.223E+00 -.463E-04 -.436E-04 -.194E-03
0.657E+02 0.177E+02 0.125E+02 -.699E+02 -.199E+02 -.163E+02 0.418E+01 0.217E+01 0.375E+01 -.128E-03 -.880E-04 -.745E-05
0.653E+02 0.126E+02 -.856E+01 -.709E+02 -.128E+02 0.101E+02 0.557E+01 0.233E+00 -.157E+01 0.673E-05 -.156E-03 0.318E-03
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0.109E+02 -.695E+01 0.421E+02 -.101E+02 0.724E+01 -.480E+02 -.814E+00 -.290E+00 0.588E+01 0.153E-03 0.131E-04 0.328E-03
0.482E+02 -.336E+02 0.472E+02 -.520E+02 0.364E+02 -.505E+02 0.383E+01 -.280E+01 0.335E+01 0.910E-04 -.300E-03 0.151E-03
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0.564E+02 0.255E+01 0.317E+02 -.620E+02 -.440E+01 -.360E+02 0.559E+01 0.185E+01 0.429E+01 -.412E-04 -.228E-03 0.657E-04
0.907E+01 -.180E+02 0.175E+02 -.120E+02 0.198E+02 -.224E+02 0.292E+01 -.182E+01 0.486E+01 0.803E-05 -.272E-03 0.184E-03
-----------------------------------------------------------------------------------------------
0.866E+01 0.530E+01 0.600E+02 0.148E-11 0.746E-12 -.554E-12 -.869E+01 -.533E+01 -.600E+02 -.171E-02 -.588E-02 0.798E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59083 5.98607 11.81342 -0.012910 -0.007818 -0.008865
0.29135 6.68161 12.40463 -0.004081 0.003422 -0.004803
0.37774 7.95570 11.82543 0.002293 0.001855 0.001806
12.76528 8.07214 10.79807 -0.000869 -0.003605 -0.002897
1.30501 8.89765 12.25626 0.000267 -0.011971 -0.000386
2.12560 8.47963 13.29687 -0.003826 -0.006489 0.009624
2.05265 7.19602 0.45395 -0.005768 -0.003544 0.003726
1.13855 6.24597 0.01464 0.002908 0.003167 0.004693
2.90675 7.16472 1.66820 0.004309 -0.001028 0.003070
3.02477 9.30871 0.73101 -0.005519 0.010572 -0.007302
3.66720 9.06140 3.09584 -0.007032 -0.000132 0.003037
4.60012 10.08632 3.23716 0.010554 0.008499 0.007236
4.67938 10.80249 4.43248 -0.008238 -0.004279 0.004913
3.82079 10.47108 5.47879 0.002469 0.004551 0.000206
2.89052 9.43327 5.34479 -0.014485 -0.010451 -0.010568
2.81383 8.72903 4.15739 0.005859 0.004793 -0.001075
4.46461 12.27287 6.99095 -0.003067 0.006503 0.010528
5.85299 12.37149 7.01981 -0.004381 0.001290 -0.000506
6.43641 0.03201 7.58703 0.007215 -0.002217 -0.008918
5.62787 1.04350 8.10680 0.003490 -0.011394 0.007654
4.23515 0.95091 8.03415 -0.002556 0.012772 0.003810
3.65858 13.29775 7.47249 0.004870 0.005760 -0.002108
7.18429 2.06726 9.79850 0.006862 -0.012034 0.012207
7.30291 3.43710 10.36816 -0.003363 -0.002178 0.002784
6.34345 4.25027 9.75706 -0.001481 0.002622 -0.001720
5.65773 3.45348 8.71936 -0.005634 -0.006305 -0.009720
6.13527 5.58000 10.10863 0.001754 -0.010586 -0.001035
7.00641 6.06239 11.07606 0.005345 0.008602 0.006135
7.98650 5.25773 11.66261 -0.000322 -0.005081 -0.003947
8.15989 3.91379 11.35330 0.003055 0.001716 0.005910
8.84067 6.11329 12.51167 -0.000274 0.001023 0.014545
7.19816 7.45556 11.55705 0.008098 0.007020 0.003718
9.26202 8.56911 12.49029 0.002132 -0.004731 -0.009688
10.27230 8.51155 0.05250 0.005778 0.013727 0.006529
11.26682 9.47988 0.06836 -0.006079 -0.002429 0.000494
11.23249 10.52833 12.55662 0.002822 -0.000543 -0.012497
10.19146 10.63070 11.63509 -0.004566 0.002847 -0.006928
9.20726 9.64903 11.59500 0.001270 0.009111 -0.005891
12.59149 11.97172 0.38875 0.001799 0.004063 -0.010761
0.46042 12.10055 0.76154 0.019042 0.003505 0.017501
0.78107 12.49758 2.06531 0.005805 -0.002640 0.012588
13.22230 12.79826 2.95798 0.000577 0.001322 -0.014307
11.88762 12.77758 2.52933 0.004718 -0.001469 0.013443
11.56680 12.35019 1.25795 0.004560 0.002846 0.005308
12.57051 12.31223 5.24978 0.002295 -0.009473 0.002818
12.61996 13.02857 6.52913 -0.005358 -0.000749 -0.006026
0.20286 0.47865 6.46488 -0.005041 0.002422 -0.000151
0.68778 0.53138 5.04196 0.002474 -0.009305 -0.010093
0.61959 1.17101 7.59833 -0.004591 -0.002821 -0.001349
13.31816 0.96785 8.74502 0.003146 -0.003474 -0.008851
12.15394 0.20453 8.71849 -0.003812 -0.000713 -0.000868
11.79183 12.88935 7.63120 0.016919 0.011350 -0.011221
11.45598 0.31232 10.01097 -0.006067 0.002278 -0.000491
0.04715 1.49431 10.15829 -0.008003 -0.003843 0.003390
11.92462 1.47430 12.16957 -0.011126 -0.003389 0.011958
10.57492 1.48668 12.56772 0.002226 -0.004667 -0.013721
10.21173 1.93102 0.43333 -0.002089 0.004654 0.004035
11.18528 2.39722 1.31766 0.007696 -0.002903 0.002664
12.52998 2.36386 0.94468 0.015420 0.000716 -0.006515
12.90142 1.89205 13.09324 0.003835 -0.005096 -0.021884
9.78819 3.38898 3.06558 -0.004275 0.001989 0.014416
8.84573 4.02665 2.25256 -0.005348 0.004437 -0.005034
7.77252 4.70542 2.83362 -0.008576 0.002557 -0.002378
7.63353 4.75074 4.21840 0.006393 0.001349 -0.004488
8.57218 4.09677 5.02859 0.002167 -0.001761 -0.001495
9.63974 3.41431 4.46003 -0.009528 0.005317 0.000532
5.39801 5.38008 5.37181 -0.001392 -0.010385 -0.005718
5.12475 6.52089 6.31788 -0.005625 0.003914 -0.000720
6.23519 7.37404 6.30901 -0.004560 0.000741 -0.004822
7.17814 6.88517 5.28146 -0.012994 -0.012655 0.002231
6.38415 8.45183 7.17775 -0.005872 -0.002928 0.001547
5.31554 8.65724 8.03795 -0.003374 0.005511 0.001172
4.16081 7.87356 7.99735 -0.009121 0.000201 -0.001698
4.03273 6.77244 7.14781 -0.009194 0.006105 0.010682
3.15918 8.49779 8.90689 0.006326 0.005425 0.000856
5.11795 9.75699 9.01096 -0.003146 0.009496 0.007841
3.05652 10.79001 9.97545 -0.005169 0.002889 0.002439
1.69393 10.94589 9.69820 0.006466 -0.000104 0.000803
1.02534 12.11537 10.04886 0.000693 -0.003965 -0.006273
1.72945 13.19364 10.59175 0.004791 0.000245 0.000850
3.05890 12.99773 10.97928 0.004895 -0.009749 -0.001280
3.71537 11.79982 10.69877 -0.002116 -0.014464 -0.006667
1.49517 3.64429 10.00699 -0.027172 0.013676 -0.037773
0.09567 3.06783 10.16387 -0.023999 0.005359 0.039481
12.56794 3.59134 9.17794 -0.008314 -0.005464 -0.003345
12.96304 4.29971 8.09474 0.002496 0.005359 -0.004200
0.90046 4.52512 7.81510 0.021702 0.002288 0.006242
1.85947 4.18334 8.70570 -0.003101 -0.014113 0.008609
11.07210 5.85761 7.88484 -0.009110 -0.017925 0.017238
10.87053 6.99093 6.97878 -0.004850 0.000755 -0.003594
11.51535 6.71121 5.76487 -0.003638 -0.002603 0.010198
12.30053 5.46443 5.94510 -0.001099 -0.000631 0.009381
11.39067 7.54247 4.65483 -0.002871 -0.000942 -0.004565
10.63316 8.68760 4.87693 -0.003163 -0.007249 0.002680
10.11204 9.01500 6.13115 -0.011545 0.005168 -0.016541
10.18880 8.17304 7.22762 0.004403 -0.004839 0.008290
9.33420 10.26323 6.01254 0.010836 0.006932 -0.031330
10.10012 9.67414 3.90230 -0.004759 0.017344 0.033264
8.61597 11.69944 4.13180 -0.016133 0.012687 0.000363
7.81647 11.58837 2.99019 -0.002727 -0.001370 -0.011251
7.02231 12.66044 2.58248 0.002537 0.009952 0.004194
7.03140 0.37668 3.32966 0.008431 -0.006475 0.012131
7.87569 0.50151 4.43850 0.004708 0.001944 -0.001554
8.66873 12.91004 4.83396 0.009574 -0.002769 0.008560
5.58202 1.73356 1.93693 0.010536 0.006703 -0.006301
4.39473 2.46190 2.04379 -0.017853 0.010597 0.010943
3.75102 2.87212 0.87951 0.010344 -0.010177 -0.011920
4.27172 2.54859 13.02658 0.002370 0.005097 0.002065
5.45553 1.81712 12.94344 0.002303 -0.005499 0.011156
6.13075 1.41748 0.69195 0.005242 -0.011567 0.026559
12.04703 6.88002 10.90016 0.008108 -0.008816 0.006281
3.41005 8.48219 1.82254 0.006531 0.005999 0.007224
6.19175 2.15453 8.78765 0.006153 0.006166 0.003641
8.39985 7.44939 12.30960 -0.001999 0.004134 0.000605
13.40320 13.01027 4.35608 0.007655 0.001478 -0.013928
12.28121 1.05527 10.85518 0.002028 0.005240 0.007804
6.70781 5.63322 4.86342 -0.012892 0.007934 -0.002179
3.76070 9.66429 9.44604 -0.006817 -0.001081 0.000545
12.04173 5.02538 7.28835 0.006505 -0.005494 0.006977
9.31004 10.58097 4.65036 0.001141 0.001866 -0.003302
3.78039 11.09983 6.69813 -0.000581 -0.011833 -0.020907
12.16532 4.86447 12.05936 0.006427 0.006928 0.007173
12.52559 8.97473 10.00832 -0.001014 -0.005923 0.002401
3.10568 6.23611 2.43635 -0.001798 -0.001453 0.005529
3.33075 10.48257 0.59158 -0.001605 -0.022335 -0.000208
12.26319 11.47064 12.53955 0.008430 0.004810 -0.010531
7.76238 1.05098 10.14357 -0.009380 0.018817 -0.001456
4.79859 3.82784 7.93248 0.007401 0.004335 0.001082
9.76409 5.75416 13.22452 -0.003264 0.009307 0.007884
6.48641 8.42520 11.34132 -0.001792 0.000023 0.003503
10.93914 2.77686 2.62766 0.014375 -0.011521 0.008374
11.96467 11.27658 5.00826 0.000339 0.013651 -0.000111
1.51658 1.26844 4.53977 -0.000649 -0.003363 0.005669
10.34458 13.32302 10.25902 0.009810 0.005752 -0.003964
2.25813 3.72304 10.97567 0.027956 0.002797 0.018272
1.23072 1.01149 10.79778 0.003312 0.005635 -0.004004
4.69916 4.43018 5.08523 0.001179 0.012529 0.001154
8.17607 7.44044 4.84301 0.000099 0.003921 -0.001750
2.01989 8.09778 9.11678 -0.007941 0.000400 0.003186
5.92926 10.59944 9.34782 -0.004288 -0.006461 -0.002172
6.20498 1.44922 3.13939 -0.000085 0.010237 -0.009424
10.51369 5.64161 8.95939 0.005620 0.013295 0.000270
13.05170 4.90596 5.16526 0.003079 -0.006333 -0.008648
8.77850 10.87938 6.91879 0.004380 -0.013240 0.002721
10.24235 9.69983 2.69496 0.001027 -0.001664 -0.009344
1.34392 9.90636 11.85159 -0.001113 -0.005172 -0.006918
1.04291 5.26045 0.47078 0.003104 -0.002480 0.006128
5.24091 10.35423 2.39994 -0.004380 -0.005079 -0.005315
5.38654 11.62398 4.52816 0.008293 -0.000182 -0.000621
2.20700 9.22015 6.16733 0.005264 0.003672 -0.000759
2.07277 7.93927 4.04065 -0.014316 -0.007901 -0.002346
6.49433 11.56244 6.67723 -0.002186 0.007277 0.004170
7.51999 0.08811 7.67294 0.007690 0.000984 0.009278
3.61361 1.73706 8.45590 -0.001729 0.000567 0.005428
2.58111 13.15572 7.46797 0.000498 -0.002644 -0.000728
5.37418 6.19764 9.63497 -0.000014 0.004171 -0.002133
8.93883 3.30652 11.81459 -0.002710 0.003198 0.004451
10.29484 7.70762 0.77953 0.001527 -0.006079 0.004973
12.04746 9.43771 0.82644 -0.003144 0.002948 -0.000927
10.14524 11.47719 10.95278 0.006421 -0.007215 -0.006258
8.39953 9.73577 10.86950 0.001390 -0.000240 -0.009709
1.25644 11.83823 0.06515 0.004260 0.000543 -0.001806
1.82384 12.52773 2.38269 0.000222 0.000379 0.006404
11.09097 13.07085 3.21252 0.003414 0.001521 0.004851
10.52698 12.28102 0.94232 0.001874 0.002531 -0.004100
1.48362 1.83269 7.56904 0.006540 0.002117 -0.002628
10.92941 12.22128 7.66164 -0.002166 -0.000383 0.001310
9.80711 1.11417 11.89229 0.003879 -0.002957 -0.009735
9.16457 1.89255 0.73121 -0.001901 -0.008349 -0.001950
13.28841 2.68480 1.66092 -0.005961 -0.009780 -0.002729
0.48862 1.85023 12.83893 -0.000286 0.001910 -0.006829
8.98628 4.06140 1.17557 -0.003181 0.003001 0.009509
7.05757 5.23566 2.20326 -0.005992 0.008446 -0.005946
8.47233 4.14920 6.11506 0.000050 0.001359 0.004714
10.38722 2.91488 5.07802 0.001965 -0.003274 0.004312
7.25828 9.10219 7.18714 0.002751 0.003791 -0.000112
3.13707 6.15559 7.12912 -0.003431 0.001277 -0.000302
1.11948 10.14581 9.23824 0.000523 -0.000031 0.003346
13.42744 12.13982 9.88554 -0.004028 0.000102 0.000748
3.58837 0.33080 11.49120 -0.000850 0.000900 0.007513
4.75505 11.68032 10.99100 -0.004649 -0.003268 0.003693
13.23721 3.36676 11.17639 0.016371 -0.011103 -0.050851
11.51230 3.42161 9.38483 -0.001403 0.004877 -0.001160
1.17178 5.00437 6.87477 0.000307 -0.000438 -0.024244
2.91201 4.39896 8.52560 -0.008422 0.001319 -0.011709
11.82164 7.29760 3.68354 0.000964 -0.001817 0.000656
9.73957 8.41426 8.19156 -0.000733 -0.005939 -0.005975
7.79227 10.65136 2.43475 -0.002163 -0.011353 0.005248
6.36371 12.54887 1.72200 0.010803 -0.007495 0.012095
7.86777 1.43832 4.99235 -0.005140 -0.007032 -0.010615
9.30570 13.00141 5.71148 -0.005096 0.009475 0.006745
4.00808 2.71164 3.03271 0.007149 0.003468 0.007840
2.83419 3.45705 0.95704 -0.023908 0.013738 0.008854
5.87164 1.53732 11.97595 -0.002022 -0.004327 -0.011498
7.06704 0.86775 0.61311 0.017697 -0.009758 -0.002382
11.26113 6.62698 10.29245 0.008793 -0.002095 0.006260
3.75140 2.87197 12.12804 -0.016184 0.005033 -0.009631
-----------------------------------------------------------------------------------
total drift: -0.028172 -0.036103 0.009724
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4350793736 eV
energy without entropy= -1428.4822935407 energy(sigma->0) = -1428.45081743
d Force = 0.2733741E-04[-0.120E-04, 0.667E-04] d Energy = 0.1706610E-04 0.103E-04
d Force =-0.1273791E+00[-0.127E+00,-0.127E+00] d Ewald =-0.1273795E+00 0.380E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2980683E-03 (-0.5767169E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5178884 magnetization
free energy = -0.142843538037E+04 energy without entropy= -0.142848266092E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1033247E-03 (-0.1321933E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5178812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
0.9112
free energy = -0.142843548370E+04 energy without entropy= -0.142848270931E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.8363320E-05 (-0.3837823E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5178812 magnetization
free energy = -0.142843547533E+04 energy without entropy= -0.142848277488E+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 -57.1079 2 -55.1923 3 -55.2107 4 -57.1284 5 -55.0500
6 -55.2578 7 -55.2736 8 -55.1589 9 -57.1956 10 -57.2188
11 -55.3128 12 -54.3948 13 -54.2752 14 -55.8276 15 -54.3325
16 -54.4467 17 -55.6363 18 -54.2186 19 -54.3138 20 -55.3604
21 -54.3692 22 -54.2063 23 -57.3825 24 -55.4918 25 -55.4862
26 -57.4236 27 -55.3893 28 -55.4967 29 -55.4626 30 -55.3119
31 -57.3588 32 -57.4065 33 -55.2745 34 -54.0784 35 -54.0317
36 -55.3874 37 -53.8386 38 -54.1008 39 -55.5320 40 -54.0995
41 -54.2661 42 -55.2132 43 -54.2280 44 -54.0846 45 -57.2659
46 -55.2942 47 -55.3731 48 -57.2581 49 -55.2402 50 -55.4443
51 -55.2164 52 -55.1636 53 -56.9057 54 -57.4542 55 -55.3354
56 -54.1656 57 -54.2528 58 -55.6604 59 -54.1401 60 -54.2349
61 -55.9386 62 -54.3431 63 -54.5190 64 -55.3602 65 -54.6290
66 -54.4733 67 -57.1734 68 -55.3510 69 -55.3549 70 -57.2421
71 -55.1960 72 -55.2980 73 -55.3441 74 -55.2743 75 -57.2865
76 -57.1347 77 -55.2733 78 -54.1369 79 -54.1875 80 -55.7135
81 -54.0962 82 -54.1505 83 -56.4104 84 -54.9867 85 -54.9821
86 -56.0021 87 -55.1437 88 -54.5827 89 -57.8276 90 -55.5596
91 -55.5667 92 -57.6765 93 -55.3717 94 -55.3995 95 -55.3838
96 -55.3636 97 -57.3100 98 -57.2481 99 -55.3967 100 -54.4968
101 -54.3815 102 -55.8122 103 -54.2657 104 -54.4747 105 -55.4064
106 -53.7345 107 -53.7968 108 -53.5952 109 -53.9281 110 -53.9940
111 -70.2345 112 -70.5690 113 -70.8681 114 -70.8271 115 -70.6449
116 -70.5284 117 -70.5524 118 -70.6568 119 -71.1423 120 -70.7550
121 -77.2290 122 -75.8029 123 -75.7732 124 -75.8991 125 -75.9584
126 -76.8211 127 -76.0567 128 -76.1477 129 -76.1048 130 -76.1143
131 -77.2748 132 -76.0449 133 -75.8948 134 -75.4907 135 -75.7170
136 -77.1591 137 -75.8062 138 -75.9794 139 -75.9754 140 -75.8444
141 -77.0751 142 -76.6524 143 -76.4010 144 -76.0256 145 -75.9399
146 -37.9139 147 -38.0643 148 -37.5813 149 -37.5903 150 -37.7154
151 -37.7287 152 -37.4433 153 -37.4656 154 -37.7122 155 -37.6131
156 -38.3700 157 -38.1766 158 -37.2431 159 -37.3753 160 -36.9189
161 -37.2414 162 -37.2966 163 -37.3800 164 -37.5363 165 -37.3976
166 -38.2480 167 -38.0828 168 -37.2084 169 -37.6812 170 -37.3709
171 -37.3986 172 -37.5859 173 -37.6881 174 -37.9973 175 -37.8356
176 -38.1408 177 -38.2292 178 -37.2368 179 -37.6408 180 -37.3305
181 -37.1624 182 -37.8213 183 -38.0639 184 -38.1448 185 -37.7046
186 -38.2905 187 -38.3261 188 -37.6599 189 -37.6960 190 -37.5552
191 -37.7730 192 -36.8299 193 -36.9948 194 -37.2961 195 -37.5291
196 -39.8220 197 -36.7665
E-fermi : -0.3379 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9452 2.00000
2 -22.6465 2.00000
3 -22.6356 2.00000
4 -22.6129 2.00000
5 -22.5874 2.00000
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99 -11.2700 2.00000
100 -11.1713 2.00000
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112 -10.4848 2.00000
113 -10.3754 2.00000
114 -10.3328 2.00000
115 -10.2912 2.00000
116 -10.2277 2.00000
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120 -10.0583 2.00000
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122 -9.9617 2.00000
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124 -9.7514 2.00000
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128 -9.3736 2.00000
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132 -9.0721 2.00000
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149 -7.9684 2.00000
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204 -6.1329 2.00000
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206 -6.0782 2.00000
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208 -6.0526 2.00000
209 -6.0063 2.00000
210 -5.9868 2.00000
211 -5.9613 2.00000
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213 -5.9045 2.00000
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215 -5.8715 2.00000
216 -5.8602 2.00000
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219 -5.8080 2.00000
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236 -5.3507 2.00000
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244 -5.1573 2.00000
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249 -5.0456 2.00000
250 -5.0303 2.00000
251 -5.0091 2.00000
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255 -4.8863 2.00000
256 -4.8669 2.00000
257 -4.8020 2.00000
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260 -4.7383 2.00000
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263 -4.6459 2.00000
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268 -4.3540 2.00000
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272 -4.1032 2.00000
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345 -0.4992 1.98343
346 -0.4748 1.90881
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348 0.6328 -0.00000
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351 1.0699 -0.00000
352 1.1984 -0.00000
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437 6.9498 0.00000
438 6.9838 0.00000
439 7.0024 0.00000
440 7.0558 0.00000
441 7.0740 0.00000
442 7.0981 0.00000
443 7.1464 0.00000
444 7.2020 0.00000
445 7.2112 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
10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.419 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.419 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.574 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.121 -4.356 -0.451 -0.028 -0.315 -0.105 -0.003 -0.070
-4.356 2.232 0.285 0.050 0.241 0.067 0.002 0.046
-0.451 0.285 1.884 -0.201 0.247 0.204 -0.039 0.035
-0.028 0.050 -0.201 1.395 0.207 -0.039 0.118 0.027
-0.315 0.241 0.247 0.207 1.532 0.035 0.027 0.131
-0.105 0.067 0.204 -0.039 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3823.46765 28.42402 -3059.58246 -204.26627 2231.41926 1096.26322
Hartree 5974.92755 9605.88179 6465.62987 -327.31087 1134.62962 196.60573
E(xc) -2772.88262 -2774.84840 -2772.72837 1.00231 5.75042 4.83471
Local -10788.60831-18365.54233-12104.67979 558.79332 -3295.50168 -1214.03235
n-local -1260.46324 -1259.18075 -1258.27272 -8.13167 -0.11206 -5.04073
augment 137.00880 139.32199 140.76627 -0.38529 2.30886 0.23221
Kinetic 11610.58010 11707.50227 11667.75687 -18.40561 -79.24216 -74.87147
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0878241 -13.6238647 -16.2927849 1.2959170 -0.7477389 3.9913255
in kB -11.9151508 -8.9745677 -10.7326889 0.8536708 -0.4925646 2.6292408
external PRESSURE = -10.5408025 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.865E+01 0.528E+01 0.600E+02 -.975E-12 0.977E-12 -.409E-12 -.866E+01 -.532E+01 -.600E+02 -.218E-01 -.119E-01 -.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59060 5.98589 11.81345 -0.000455 -0.004227 -0.000217
0.29130 6.68149 12.40460 -0.001949 -0.000453 0.000339
0.37772 7.95548 11.82539 0.002434 -0.001270 0.002796
12.76522 8.07177 10.79803 0.006527 -0.001663 0.003177
1.30505 8.89732 12.25630 -0.001000 -0.007136 -0.004043
2.12541 8.47945 13.29705 -0.005097 -0.006406 0.006489
2.05242 7.19589 0.45424 -0.004246 -0.001788 0.003201
1.13853 6.24586 0.01484 -0.003377 -0.001598 0.001808
2.90669 7.16452 1.66831 0.005435 0.005062 0.004839
3.02464 9.30860 0.73076 -0.004616 -0.005783 0.003186
3.66719 9.06145 3.09591 -0.003310 0.001638 -0.002939
4.60026 10.08634 3.23727 0.003640 -0.000001 0.002324
4.67916 10.80233 4.43256 0.003395 0.003518 0.000661
3.82068 10.47120 5.47873 -0.004556 -0.001143 0.002224
2.89028 9.43334 5.34468 -0.009821 -0.004497 -0.005960
2.81385 8.72921 4.15737 -0.001383 -0.001900 -0.003049
4.46460 12.27299 6.99119 -0.001706 0.003049 0.005880
5.85300 12.37148 7.02002 -0.005795 0.001991 0.000244
6.43646 0.03197 7.58718 0.006979 -0.001015 -0.006684
5.62804 1.04353 8.10701 0.000512 -0.009399 0.007367
4.23529 0.95116 8.03434 -0.001683 0.006978 0.001959
3.65868 13.29796 7.47265 0.004843 0.005048 -0.000683
7.18435 2.06734 9.79883 -0.003348 0.006342 0.005635
7.30294 3.43729 10.36846 -0.005821 -0.005227 -0.000554
6.34358 4.25047 9.75720 -0.002734 -0.003574 -0.005476
5.65780 3.45349 8.71922 0.004548 -0.001936 0.002443
6.13541 5.58016 10.10869 0.001836 -0.009961 -0.001244
7.00651 6.06250 11.07620 0.004108 0.009259 0.004605
7.98649 5.25773 11.66274 0.003154 0.004159 0.003790
8.15987 3.91388 11.35363 -0.000779 0.002156 0.002905
8.84063 6.11343 12.51213 -0.004575 0.001458 0.008292
7.19821 7.45573 11.55714 0.006865 0.007605 0.003958
9.26205 8.56934 12.49014 0.004875 -0.004285 -0.006457
10.27239 8.51197 0.05242 -0.000995 0.007472 0.004114
11.26683 9.48006 0.06805 -0.001377 0.006538 -0.003738
11.23259 10.52837 12.55600 0.005039 0.000002 -0.009577
10.19152 10.63060 11.63446 0.002707 0.002981 -0.004075
9.20733 9.64906 11.59466 0.000119 0.006305 -0.006019
12.59188 11.97163 0.38816 0.004453 0.005821 -0.006376
0.46087 12.10049 0.76132 0.018716 0.000125 0.006719
0.78130 12.49741 2.06513 0.010808 -0.004201 0.007600
13.22263 12.79812 2.95766 0.000901 0.003081 -0.009006
11.88810 12.77750 2.52908 0.001977 -0.003351 0.005305
11.56729 12.35019 1.25758 0.003247 0.002681 0.002884
12.57076 12.31218 5.24944 0.003528 0.000391 0.009070
12.61994 13.02862 6.52883 0.001982 0.003709 -0.007825
0.20294 0.47868 6.46463 -0.007631 -0.001334 -0.001527
0.68803 0.53118 5.04161 0.001745 -0.005795 -0.002376
0.61960 1.17092 7.59818 0.003826 0.002099 -0.004297
13.31819 0.96786 8.74487 -0.000176 -0.002932 -0.003816
12.15390 0.20455 8.71844 0.002718 0.002657 -0.004807
11.79206 12.88952 7.63100 0.004210 0.002939 -0.010422
11.45597 0.31243 10.01083 0.003276 0.008042 0.002014
0.04711 1.49441 10.15828 -0.006839 -0.006229 0.001186
11.92450 1.47431 12.16968 -0.003488 -0.004378 0.004408
10.57503 1.48664 12.56774 -0.003527 -0.002376 -0.005346
10.21193 1.93096 0.43352 -0.002240 0.003357 0.003229
11.18545 2.39717 1.31798 0.008721 -0.003693 0.002397
12.53020 2.36373 0.94479 0.011781 -0.000465 -0.007069
12.90136 1.89195 13.09316 0.001390 -0.002310 -0.012208
9.78813 3.38902 3.06595 -0.005121 0.004189 0.010434
8.84571 4.02675 2.25265 0.001351 -0.000964 0.009300
7.77252 4.70540 2.83365 -0.008492 0.002784 0.000385
7.63326 4.75091 4.21841 0.007851 0.000250 -0.005396
8.57181 4.09703 5.02874 -0.000305 -0.000323 0.001251
9.63939 3.41460 4.46039 -0.005517 0.002302 -0.002951
5.39755 5.38016 5.37176 0.003729 -0.001321 -0.003309
5.12432 6.52106 6.31789 -0.003848 0.001788 -0.002921
6.23486 7.37411 6.30896 -0.008676 -0.001424 -0.004101
7.17769 6.88519 5.28154 -0.003780 -0.007731 -0.004006
6.38391 8.45178 7.17772 -0.007485 0.000053 0.003991
5.31526 8.65723 8.03791 -0.005238 0.007707 0.003337
4.16047 7.87357 7.99733 -0.006294 0.006066 0.002017
4.03233 6.77254 7.14788 -0.005819 0.006180 0.007452
3.15906 8.49786 8.90702 -0.001578 0.000994 0.000434
5.11767 9.75710 9.01114 -0.002757 -0.001934 -0.001191
3.05640 10.78990 9.97545 -0.004713 0.003356 0.004241
1.69394 10.94583 9.69822 0.001599 0.002490 0.000524
1.02533 12.11528 10.04877 0.001176 0.002446 -0.003111
1.72945 13.19367 10.59177 0.004497 -0.002478 -0.000578
3.05889 12.99752 10.97947 0.001869 -0.006702 -0.000430
3.71521 11.79945 10.69887 -0.001185 -0.006096 -0.002234
1.49477 3.64444 10.00651 0.008345 0.010333 0.005712
0.09554 3.06788 10.16389 -0.017857 0.006083 0.019650
12.56796 3.59136 9.17773 -0.007611 -0.007734 0.000557
12.96317 4.29952 8.09447 -0.001657 0.005534 -0.001005
0.90056 4.52484 7.81483 0.019070 0.007899 -0.009317
1.85946 4.18300 8.70543 -0.003117 -0.011154 0.006849
11.07189 5.85731 7.88504 -0.001947 -0.010221 0.003627
10.87043 6.99074 6.97875 -0.007949 -0.002945 0.001756
11.51511 6.71106 5.76497 0.000848 -0.004716 -0.000307
12.30036 5.46427 5.94514 0.005196 -0.005605 0.002880
11.39057 7.54239 4.65478 -0.003379 -0.002842 -0.001274
10.63304 8.68749 4.87691 -0.003205 -0.006537 0.000561
10.11182 9.01480 6.13097 -0.010109 0.002983 -0.007325
10.18876 8.17282 7.22766 0.003355 -0.001427 0.000689
9.33430 10.26324 6.01230 0.006523 0.004272 -0.016508
10.10010 9.67433 3.90254 0.000718 0.012333 0.005179
8.61591 11.69958 4.13210 -0.016885 0.012090 -0.005266
7.81634 11.58861 2.99045 -0.002507 0.000261 -0.006605
7.02216 12.66067 2.58266 0.009432 0.005174 0.010260
7.03146 0.37679 3.32982 0.006183 -0.003203 0.008781
7.87575 0.50164 4.43860 0.005853 -0.005560 -0.004282
8.66881 12.91013 4.83419 0.006150 0.004204 0.010043
5.58211 1.73388 1.93686 0.006734 0.006214 0.006371
4.39469 2.46213 2.04404 -0.010021 0.007245 0.003827
3.75117 2.87204 0.87953 -0.002236 -0.001717 -0.003870
4.27170 2.54849 13.02663 -0.000037 0.006029 -0.006949
5.45545 1.81698 12.94351 0.001562 -0.005673 0.011227
6.13064 1.41749 0.69225 0.007371 -0.010790 0.010758
12.04703 6.87976 10.90033 0.005013 -0.008479 0.003591
3.41000 8.48213 1.82259 0.005778 0.003964 0.006247
6.19185 2.15467 8.78777 0.006438 0.002485 0.002354
8.39991 7.44967 12.30974 -0.005119 -0.001244 -0.000804
13.40355 13.01031 4.35572 0.004620 -0.003546 -0.011218
12.28133 1.05534 10.85529 -0.002920 0.001752 0.001878
6.70745 5.63341 4.86323 -0.016335 0.005687 -0.000829
3.76047 9.66436 9.44611 -0.003906 -0.004870 -0.000984
12.04161 5.02521 7.28847 0.008694 -0.005463 0.001309
9.31008 10.58101 4.65034 -0.000999 0.006629 -0.001473
3.78029 11.09997 6.69787 -0.000484 -0.007237 -0.012283
12.16538 4.86438 12.05992 0.001577 0.003915 0.004770
12.52576 8.97444 10.00844 -0.004821 -0.001916 -0.004251
3.10571 6.23590 2.43639 -0.001463 -0.001264 0.005379
3.33093 10.48210 0.59123 0.002651 -0.003966 -0.003444
12.26348 11.47071 12.53889 0.004608 0.001461 -0.005362
7.76223 1.05126 10.14382 0.000319 0.001133 0.004407
4.79891 3.82807 7.93236 0.001043 0.005283 -0.005234
9.76391 5.75444 13.22512 -0.002566 0.007828 0.008799
6.48630 8.42529 11.34144 0.000346 -0.001832 0.003777
10.93923 2.77669 2.62817 0.010351 -0.009865 0.004825
11.96484 11.27675 5.00809 -0.003797 0.003849 -0.004385
1.51689 1.26836 4.53983 0.001874 -0.002784 0.002368
10.34465 13.32335 10.25879 -0.001042 0.001293 -0.000956
2.25840 3.72310 10.97568 -0.002712 0.001371 -0.018853
1.23076 1.01169 10.79757 0.006737 0.001260 -0.002457
4.69862 4.43044 5.08527 -0.001312 0.006389 -0.002003
8.17569 7.44064 4.84313 -0.003607 0.001132 -0.000171
2.01972 8.09774 9.11697 -0.001037 0.003285 0.002513
5.92915 10.59928 9.34786 0.000035 0.000905 0.001856
6.20538 1.44955 3.13924 -0.000922 0.011317 -0.005499
10.51369 5.64170 8.95954 0.000828 0.009584 0.009166
13.05174 4.90566 5.16528 -0.006645 0.000989 0.000047
8.77863 10.87911 6.91892 0.006312 -0.013124 -0.003593
10.24243 9.69996 2.69491 -0.001165 -0.001197 0.010349
1.34400 9.90600 11.85129 -0.000468 -0.007498 -0.004925
1.04302 5.26020 0.47104 0.002855 0.001902 0.003748
5.24098 10.35397 2.39992 -0.003283 -0.003715 -0.004061
5.38674 11.62353 4.52809 0.006509 0.000008 0.001122
2.20690 9.22013 6.16728 0.004373 0.003895 -0.000808
2.07268 7.93944 4.04047 -0.012103 -0.005714 -0.001759
6.49439 11.56250 6.67749 -0.001990 0.005883 0.003561
7.51999 0.08800 7.67319 0.008879 0.000935 0.009100
3.61371 1.73721 8.45608 -0.002138 0.002294 0.006336
2.58124 13.15583 7.46815 -0.000373 -0.001800 -0.000680
5.37438 6.19773 9.63484 0.000016 0.004892 -0.001751
8.93866 3.30673 11.81495 0.000973 -0.000147 0.006963
10.29499 7.70806 0.77948 0.001077 -0.006049 0.005469
12.04759 9.43809 0.82591 -0.001602 0.002366 0.001481
10.14557 11.47675 10.95193 0.005476 -0.003941 -0.008959
8.39971 9.73565 10.86912 -0.000145 -0.000282 -0.010851
1.25710 11.83833 0.06477 -0.000590 0.002115 0.003540
1.82405 12.52750 2.38232 0.002032 0.000840 0.008170
11.09146 13.07082 3.21212 0.000786 0.002666 0.007223
10.52741 12.28139 0.94181 0.003458 0.002221 -0.003118
1.48392 1.83258 7.56879 0.000667 -0.002035 -0.001640
10.92955 12.22125 7.66138 0.002147 0.003249 0.001464
9.80723 1.11412 11.89243 0.001906 -0.003613 -0.010977
9.16474 1.89216 0.73135 -0.001346 -0.007504 -0.001435
13.28881 2.68437 1.66096 -0.005735 -0.009302 -0.002655
0.48839 1.85016 12.83889 0.005217 0.001394 -0.008945
8.98656 4.06139 1.17599 -0.002990 0.003600 -0.000412
7.05774 5.23543 2.20322 -0.009867 0.011594 -0.008947
8.47177 4.14944 6.11523 0.000380 0.001540 0.003040
10.38669 2.91522 5.07856 0.003184 -0.003979 0.005122
7.25806 9.10217 7.18719 0.002397 0.003178 -0.000368
3.13679 6.15572 7.12914 -0.006511 -0.000458 -0.000184
1.11946 10.14585 9.23835 -0.000771 -0.002568 0.001878
13.42738 12.13985 9.88559 -0.002721 -0.000632 0.000240
3.58830 0.33065 11.49163 -0.001821 -0.002810 0.005571
4.75481 11.68005 10.99134 -0.003774 -0.004620 0.003523
13.23730 3.36675 11.17584 0.011104 -0.006617 -0.034623
11.51236 3.42182 9.38481 -0.002464 0.004987 -0.002079
1.17170 5.00408 6.87400 -0.001152 -0.006060 -0.012937
2.91185 4.39892 8.52511 -0.006214 -0.000293 -0.009733
11.82159 7.29765 3.68346 0.001076 -0.002425 0.001424
9.73966 8.41381 8.19158 -0.002641 -0.003949 -0.003136
7.79213 10.65153 2.43534 -0.002528 -0.014032 0.002398
6.36380 12.54896 1.72230 0.006009 -0.007356 0.006693
7.86772 1.43839 4.99209 -0.004233 -0.001158 -0.005913
9.30558 13.00181 5.71180 -0.004133 0.008055 0.006721
4.00832 2.71194 3.03298 0.005860 0.004131 0.008435
2.83414 3.45712 0.95730 -0.017101 0.009366 0.006524
5.87139 1.53704 11.97589 -0.002088 -0.004225 -0.008295
7.06687 0.86778 0.61309 0.018646 -0.010361 -0.000281
11.26128 6.62672 10.29279 0.002931 -0.002959 0.001719
3.75106 2.87196 12.12795 -0.011408 0.001966 -0.002245
-----------------------------------------------------------------------------------
total drift: -0.028589 -0.044193 0.004134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4354753317 eV
energy without entropy= -1428.4827748770 energy(sigma->0) = -1428.45124185
d Force = 0.3990523E-03[ 0.279E-03, 0.519E-03] d Energy = 0.3959581E-03 0.309E-05
d Force = 0.1973865E+00[ 0.197E+00, 0.198E+00] d Ewald = 0.1973867E+00-0.120E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000396 1 .order -0.000399 -0.000519 -0.000279
(g-gl).g = 0.162E-02 g.g = 0.191E-02 gl.gl = 0.246E-02
g(Force) = 0.191E-02 g(Stress)= 0.000E+00 ortho = 0.107E-03
gamma = 0.65961
trial = 0.26197
opt step = 0.56647 (harmonic = 0.56647) maximal distance =0.00142654
next E = -1428.435641 (d E = -0.00056)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3105016E-04 (-0.7671911E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5180752 magnetization
free energy = -0.142843551475E+04 energy without entropy= -0.142848283321E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1238158E-03 (-0.1664025E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5181031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
1.0166
free energy = -0.142843563856E+04 energy without entropy= -0.142848296287E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.9927848E-05 (-0.5434074E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5181031 magnetization
free energy = -0.142843562863E+04 energy without entropy= -0.142848303065E+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 -57.1082 2 -55.1913 3 -55.2096 4 -57.1291 5 -55.0494
6 -55.2569 7 -55.2728 8 -55.1583 9 -57.1945 10 -57.2181
11 -55.3112 12 -54.3938 13 -54.2738 14 -55.8268 15 -54.3316
16 -54.4454 17 -55.6364 18 -54.2186 19 -54.3137 20 -55.3603
21 -54.3693 22 -54.2064 23 -57.3830 24 -55.4913 25 -55.4857
26 -57.4235 27 -55.3888 28 -55.4966 29 -55.4626 30 -55.3114
31 -57.3596 32 -57.4065 33 -55.2750 34 -54.0785 35 -54.0320
36 -55.3881 37 -53.8394 38 -54.1012 39 -55.5328 40 -54.1004
41 -54.2662 42 -55.2138 43 -54.2283 44 -54.0852 45 -57.2669
46 -55.2938 47 -55.3728 48 -57.2580 49 -55.2402 50 -55.4446
51 -55.2165 52 -55.1636 53 -56.9064 54 -57.4546 55 -55.3354
56 -54.1657 57 -54.2532 58 -55.6607 59 -54.1406 60 -54.2344
61 -55.9386 62 -54.3427 63 -54.5184 64 -55.3599 65 -54.6288
66 -54.4731 67 -57.1738 68 -55.3507 69 -55.3545 70 -57.2413
71 -55.1956 72 -55.2976 73 -55.3438 74 -55.2739 75 -57.2864
76 -57.1351 77 -55.2732 78 -54.1365 79 -54.1877 80 -55.7136
81 -54.0965 82 -54.1505 83 -56.4099 84 -54.9874 85 -54.9825
86 -56.0027 87 -55.1452 88 -54.5840 89 -57.8288 90 -55.5594
91 -55.5667 92 -57.6765 93 -55.3719 94 -55.3991 95 -55.3837
96 -55.3634 97 -57.3101 98 -57.2480 99 -55.3974 100 -54.4969
101 -54.3812 102 -55.8121 103 -54.2654 104 -54.4753 105 -55.4062
106 -53.7348 107 -53.7969 108 -53.5954 109 -53.9284 110 -53.9937
111 -70.2365 112 -70.5661 113 -70.8675 114 -70.8270 115 -70.6457
116 -70.5276 117 -70.5522 118 -70.6579 119 -71.1427 120 -70.7578
121 -77.2283 122 -75.8032 123 -75.7744 124 -75.8983 125 -75.9595
126 -76.8222 127 -76.0589 128 -76.1481 129 -76.1060 130 -76.1141
131 -77.2741 132 -76.0467 133 -75.8943 134 -75.4923 135 -75.7129
136 -77.1587 137 -75.8076 138 -75.9778 139 -75.9747 140 -75.8454
141 -77.0742 142 -76.6546 143 -76.4002 144 -76.0249 145 -75.9377
146 -37.9124 147 -38.0622 148 -37.5812 149 -37.5889 150 -37.7152
151 -37.7268 152 -37.4436 153 -37.4661 154 -37.7130 155 -37.6131
156 -38.3697 157 -38.1787 158 -37.2431 159 -37.3762 160 -36.9214
161 -37.2427 162 -37.2947 163 -37.3810 164 -37.5376 165 -37.3966
166 -38.2454 167 -38.0803 168 -37.2097 169 -37.6807 170 -37.3711
171 -37.4002 172 -37.5886 173 -37.6892 174 -37.9970 175 -37.8357
176 -38.1399 177 -38.2306 178 -37.2378 179 -37.6405 180 -37.3291
181 -37.1629 182 -37.8276 183 -38.0648 184 -38.1416 185 -37.7061
186 -38.2903 187 -38.3271 188 -37.6606 189 -37.6984 190 -37.5575
191 -37.7737 192 -36.8312 193 -36.9912 194 -37.2955 195 -37.5296
196 -39.8258 197 -36.7633
E-fermi : -0.3385 XC(G=0): -7.3935 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9468 2.00000
2 -22.6459 2.00000
3 -22.6350 2.00000
4 -22.6100 2.00000
5 -22.5894 2.00000
6 -22.5359 2.00000
7 -22.5059 2.00000
8 -22.4885 2.00000
9 -22.4176 2.00000
10 -22.3976 2.00000
11 -22.3568 2.00000
12 -22.3534 2.00000
13 -22.3125 2.00000
14 -22.2530 2.00000
15 -22.1851 2.00000
16 -22.0650 2.00000
17 -22.0455 2.00000
18 -21.9285 2.00000
19 -21.8828 2.00000
20 -21.8510 2.00000
21 -21.8423 2.00000
22 -21.8153 2.00000
23 -21.7601 2.00000
24 -21.7004 2.00000
25 -21.4387 2.00000
26 -20.2336 2.00000
27 -19.9157 2.00000
28 -19.8496 2.00000
29 -19.8325 2.00000
30 -19.7357 2.00000
31 -19.6979 2.00000
32 -19.6848 2.00000
33 -19.6624 2.00000
34 -19.6182 2.00000
35 -19.3444 2.00000
36 -18.1221 2.00000
37 -18.0647 2.00000
38 -17.9329 2.00000
39 -17.8983 2.00000
40 -17.7066 2.00000
41 -17.2405 2.00000
42 -17.0937 2.00000
43 -17.0756 2.00000
44 -16.9303 2.00000
45 -16.8607 2.00000
46 -16.8049 2.00000
47 -16.7258 2.00000
48 -16.6497 2.00000
49 -16.5511 2.00000
50 -16.3532 2.00000
51 -15.9772 2.00000
52 -15.9118 2.00000
53 -15.8201 2.00000
54 -15.7104 2.00000
55 -15.5781 2.00000
56 -15.3226 2.00000
57 -15.2332 2.00000
58 -15.2157 2.00000
59 -15.0366 2.00000
60 -14.9631 2.00000
61 -14.9468 2.00000
62 -14.7375 2.00000
63 -14.7045 2.00000
64 -14.6793 2.00000
65 -14.3810 2.00000
66 -14.2880 2.00000
67 -14.2561 2.00000
68 -14.1815 2.00000
69 -14.1528 2.00000
70 -14.1312 2.00000
71 -14.0425 2.00000
72 -13.9927 2.00000
73 -13.9449 2.00000
74 -13.9300 2.00000
75 -13.8834 2.00000
76 -13.8249 2.00000
77 -13.6658 2.00000
78 -13.5901 2.00000
79 -13.4455 2.00000
80 -13.3351 2.00000
81 -12.9977 2.00000
82 -12.8752 2.00000
83 -12.8425 2.00000
84 -12.7472 2.00000
85 -12.6164 2.00000
86 -12.5252 2.00000
87 -12.5129 2.00000
88 -12.4580 2.00000
89 -12.4023 2.00000
90 -12.2412 2.00000
91 -12.1299 2.00000
92 -11.9599 2.00000
93 -11.9287 2.00000
94 -11.6978 2.00000
95 -11.6675 2.00000
96 -11.5750 2.00000
97 -11.4172 2.00000
98 -11.4037 2.00000
99 -11.2707 2.00000
100 -11.1711 2.00000
101 -11.1307 2.00000
102 -11.0257 2.00000
103 -10.9983 2.00000
104 -10.9537 2.00000
105 -10.9333 2.00000
106 -10.8559 2.00000
107 -10.7935 2.00000
108 -10.6440 2.00000
109 -10.6080 2.00000
110 -10.5237 2.00000
111 -10.5009 2.00000
112 -10.4848 2.00000
113 -10.3756 2.00000
114 -10.3325 2.00000
115 -10.2908 2.00000
116 -10.2279 2.00000
117 -10.2192 2.00000
118 -10.1577 2.00000
119 -10.1364 2.00000
120 -10.0582 2.00000
121 -10.0071 2.00000
122 -9.9617 2.00000
123 -9.8737 2.00000
124 -9.7518 2.00000
125 -9.6671 2.00000
126 -9.5267 2.00000
127 -9.4230 2.00000
128 -9.3740 2.00000
129 -9.2807 2.00000
130 -9.1724 2.00000
131 -9.1326 2.00000
132 -9.0720 2.00000
133 -9.0549 2.00000
134 -8.9977 2.00000
135 -8.9056 2.00000
136 -8.8123 2.00000
137 -8.7725 2.00000
138 -8.7547 2.00000
139 -8.7403 2.00000
140 -8.6605 2.00000
141 -8.6508 2.00000
142 -8.4224 2.00000
143 -8.3577 2.00000
144 -8.3004 2.00000
145 -8.2364 2.00000
146 -8.0956 2.00000
147 -8.0621 2.00000
148 -8.0384 2.00000
149 -7.9687 2.00000
150 -7.8647 2.00000
151 -7.8187 2.00000
152 -7.8026 2.00000
153 -7.7542 2.00000
154 -7.7452 2.00000
155 -7.6714 2.00000
156 -7.6287 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 904.81754 904.81754 904.81754
Ewald -3823.78041 27.79382 -3058.86858 -204.19419 2230.91851 1096.30672
Hartree 5974.70139 9605.45448 6465.99609 -327.35715 1134.37048 196.91709
E(xc) -2772.89002 -2774.85755 -2772.73299 1.00301 5.74918 4.83395
Local -10788.06839-18364.46983-12105.74222 558.79414 -3294.75872 -1214.45402
n-local -1260.48541 -1259.20014 -1258.27332 -8.13575 -0.10670 -5.04019
augment 137.00764 139.32058 140.76767 -0.38643 2.31032 0.23124
Kinetic 11610.66144 11707.59748 11667.70985 -18.40455 -79.21913 -74.82365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0362070 -13.5436234 -16.3259392 1.3190864 -0.7360610 3.9711408
in kB -11.8811486 -8.9217096 -10.7545289 0.8689333 -0.4848719 2.6159444
external PRESSURE = -10.5191290 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.109E+02 -.694E+01 0.422E+02 -.101E+02 0.723E+01 -.481E+02 -.819E+00 -.289E+00 0.589E+01 -.664E-04 -.137E-03 -.765E-03
0.482E+02 -.336E+02 0.472E+02 -.520E+02 0.364E+02 -.506E+02 0.384E+01 -.281E+01 0.335E+01 0.358E-03 0.153E-03 -.746E-04
-.128E+01 0.143E+02 -.592E+02 0.754E+00 -.140E+02 0.649E+02 0.522E+00 -.255E+00 -.568E+01 0.104E-02 -.383E-03 0.281E-03
-.369E+02 0.291E+02 -.385E+02 0.409E+02 -.317E+02 0.418E+02 -.397E+01 0.264E+01 -.323E+01 0.652E-03 -.549E-03 -.579E-03
-.404E+02 -.251E+02 -.938E+01 0.451E+02 0.287E+02 0.948E+01 -.473E+01 -.360E+01 -.100E+00 0.340E-03 -.563E-04 0.215E-03
0.556E+02 0.318E+02 0.182E+02 -.605E+02 -.352E+02 -.183E+02 0.486E+01 0.338E+01 0.109E+00 0.836E-05 -.764E-03 0.928E-04
0.414E+02 0.309E+02 0.391E+02 -.446E+02 -.354E+02 -.416E+02 0.323E+01 0.444E+01 0.245E+01 -.466E-03 0.137E-03 -.743E-04
0.476E+02 0.295E+02 0.120E+02 -.535E+02 -.295E+02 -.128E+02 0.589E+01 0.265E-01 0.846E+00 -.665E-03 0.368E-04 0.591E-04
-.456E+02 -.330E+02 -.472E+02 0.484E+02 0.373E+02 0.500E+02 -.282E+01 -.428E+01 -.277E+01 0.226E-03 -.272E-03 -.628E-03
-.681E+02 -.706E+01 -.522E+02 0.738E+02 0.638E+01 0.537E+02 -.576E+01 0.668E+00 -.155E+01 0.605E-03 0.531E-03 -.524E-03
0.601E+01 -.260E+02 -.577E+02 -.769E+01 0.277E+02 0.628E+02 0.169E+01 -.165E+01 -.518E+01 -.130E-02 -.430E-03 0.327E-03
0.731E+02 0.117E+02 -.165E+00 -.788E+02 -.125E+02 0.131E+01 0.573E+01 0.816E+00 -.115E+01 -.297E-03 -.144E-03 0.584E-03
-.337E+02 -.271E+02 0.651E+02 0.353E+02 0.295E+02 -.703E+02 -.151E+01 -.249E+01 0.515E+01 -.218E-03 0.391E-03 0.116E-02
-.410E+02 -.185E+02 0.141E+02 0.468E+02 0.196E+02 -.151E+02 -.576E+01 -.111E+01 0.992E+00 -.133E-03 0.167E-03 0.318E-04
-.405E+02 0.213E+02 0.632E+02 0.429E+02 -.226E+02 -.684E+02 -.231E+01 0.133E+01 0.526E+01 -.928E-04 0.250E-03 0.244E-03
0.243E+02 -.177E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.240E+01 -.136E+01 -.523E+01 0.301E-03 0.487E-03 0.223E-03
0.227E+02 0.495E+02 0.548E+02 -.228E+02 -.546E+02 -.578E+02 0.676E-01 0.503E+01 0.302E+01 0.462E-03 0.208E-03 -.979E-03
0.381E+02 0.214E+02 0.611E+02 -.416E+02 -.221E+02 -.657E+02 0.354E+01 0.610E+00 0.463E+01 0.434E-03 -.804E-03 -.103E-02
-.549E+00 -.458E+02 -.370E+02 0.470E+00 0.508E+02 0.400E+02 0.751E-01 -.507E+01 -.295E+01 0.452E-03 0.320E-03 0.924E-03
-.280E+02 -.335E+02 -.464E+02 0.314E+02 0.340E+02 0.512E+02 -.337E+01 -.482E+00 -.475E+01 0.795E-03 -.580E-03 0.797E-04
0.378E+02 -.157E+02 -.444E+02 -.399E+02 0.171E+02 0.497E+02 0.208E+01 -.138E+01 -.535E+01 -.775E-03 -.219E-03 0.414E-03
0.438E+02 -.294E+02 -.180E+02 -.486E+02 0.326E+02 0.184E+02 0.482E+01 -.311E+01 -.435E+00 0.469E-05 -.553E-03 0.145E-04
-.143E+02 0.261E+02 0.246E+02 0.165E+02 -.277E+02 -.296E+02 -.220E+01 0.153E+01 0.508E+01 0.115E-02 -.783E-04 -.106E-03
-.400E+02 0.360E+02 0.207E+02 0.449E+02 -.389E+02 -.212E+02 -.495E+01 0.293E+01 0.485E+00 0.872E-03 -.348E-03 -.106E-02
0.564E+02 0.258E+01 0.317E+02 -.620E+02 -.444E+01 -.360E+02 0.560E+01 0.185E+01 0.430E+01 -.390E-03 0.280E-03 -.535E-03
0.904E+01 -.180E+02 0.175E+02 -.120E+02 0.198E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 0.696E-03 -.339E-03 0.207E-03
-----------------------------------------------------------------------------------------------
0.866E+01 0.528E+01 0.601E+02 0.266E-11 0.821E-12 0.998E-12 -.865E+01 -.531E+01 -.601E+02 -.330E-01 -.194E-01 -.276E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59033 5.98568 11.81348 0.014630 -0.000665 0.010609
0.29123 6.68135 12.40456 0.000872 -0.005686 0.007027
0.37769 7.95523 11.82534 0.002218 -0.004997 0.003789
12.76515 8.07135 10.79798 0.015297 0.000851 0.010816
1.30510 8.89693 12.25634 -0.003361 -0.000510 -0.008724
2.12519 8.47924 13.29727 -0.007175 -0.007619 0.001844
2.05216 7.19574 0.45459 -0.001979 -0.000168 0.001548
1.13851 6.24574 0.01506 -0.011178 -0.007950 -0.002355
2.90662 7.16429 1.66843 0.006973 0.012471 0.006684
3.02449 9.30847 0.73047 -0.003513 -0.025622 0.015707
3.66719 9.06152 3.09599 0.000996 0.003298 -0.010612
4.60043 10.08636 3.23741 -0.004071 -0.009702 -0.004297
4.67890 10.80214 4.43266 0.017526 0.013399 -0.004342
3.82055 10.47134 5.47865 -0.013032 -0.008078 0.004938
2.89001 9.43344 5.34455 -0.004279 0.002141 0.000100
2.81388 8.72942 4.15734 -0.009920 -0.010506 -0.005441
4.46458 12.27313 6.99147 -0.000673 -0.001193 0.000235
5.85301 12.37147 7.02026 -0.007322 0.001998 0.000878
6.43652 0.03192 7.58735 0.006578 0.000791 -0.004546
5.62824 1.04356 8.10724 -0.002675 -0.007102 0.007232
4.23545 0.95145 8.03456 -0.000629 0.000452 0.000042
3.65880 13.29821 7.47285 0.004650 0.004485 0.000222
7.18442 2.06743 9.79922 -0.015352 0.028599 -0.002075
7.30298 3.43750 10.36881 -0.007837 -0.008927 -0.003140
6.34374 4.25070 9.75735 -0.005647 -0.010053 -0.010152
5.65789 3.45351 8.71906 0.016308 0.003735 0.016410
6.13556 5.58035 10.10876 0.001721 -0.009085 -0.001294
7.00662 6.06264 11.07637 0.003244 0.010372 0.003306
7.98647 5.25774 11.66288 0.007837 0.016204 0.013026
8.15986 3.91398 11.35401 -0.003722 0.003291 0.000352
8.84057 6.11359 12.51267 -0.010020 0.003525 0.000687
7.19828 7.45592 11.55724 0.005574 0.007993 0.004759
9.26208 8.56960 12.48996 0.008057 -0.003835 -0.002364
10.27249 8.51246 0.05234 -0.008998 -0.000275 0.000873
11.26683 9.48027 0.06770 0.004404 0.017532 -0.008338
11.23271 10.52842 12.55527 0.006628 0.001528 -0.007700
10.19159 10.63048 11.63372 0.010630 0.003916 0.001149
9.20741 9.64909 11.59426 -0.001690 0.004271 -0.006361
12.59234 11.97153 0.38747 0.007814 0.008083 0.000023
0.46140 12.10041 0.76107 0.017079 -0.003834 -0.005898
0.78157 12.49722 2.06491 0.015891 -0.005529 0.001431
13.22301 12.79795 2.95730 0.003224 0.005069 -0.002755
11.88865 12.77740 2.52879 -0.003223 -0.006008 -0.004681
11.56786 12.35018 1.25715 0.001174 0.002253 0.000916
12.57105 12.31213 5.24905 0.006306 0.012292 0.015399
12.61992 13.02867 6.52848 0.010836 0.008751 -0.010013
0.20304 0.47871 6.46435 -0.010856 -0.005810 -0.003000
0.68833 0.53094 5.04121 0.001315 -0.001740 0.005250
0.61960 1.17083 7.59802 0.013214 0.008066 -0.008020
13.31823 0.96788 8.74469 -0.003693 -0.002319 0.001611
12.15386 0.20457 8.71839 0.009899 0.006324 -0.009555
11.79233 12.88971 7.63076 -0.009799 -0.006547 -0.009094
11.45597 0.31255 10.01067 0.014085 0.014249 0.005251
0.04705 1.49451 10.15825 -0.004692 -0.009196 -0.001080
11.92436 1.47431 12.16982 0.006166 -0.005375 -0.004398
10.57516 1.48658 12.56778 -0.010819 0.000475 0.005157
10.21215 1.93090 0.43373 -0.002336 0.002467 0.002346
11.18565 2.39711 1.31835 0.009029 -0.004582 0.001139
12.53045 2.36358 0.94492 0.006613 -0.001331 -0.007931
12.90129 1.89184 13.09306 -0.001868 0.001829 -0.000720
9.78807 3.38907 3.06637 -0.005593 0.005609 0.006045
8.84570 4.02687 2.25275 0.009288 -0.008184 0.025421
7.77251 4.70537 2.83367 -0.008587 0.003155 0.004156
7.63295 4.75111 4.21843 0.009249 -0.000470 -0.006729
8.57137 4.09733 5.02892 -0.003127 0.001285 0.004301
9.63898 3.41494 4.46080 -0.001716 -0.000771 -0.006912
5.39701 5.38024 5.37170 0.009374 0.009461 -0.000589
5.12383 6.52126 6.31790 -0.001727 -0.001356 -0.005042
6.23447 7.37419 6.30891 -0.012538 -0.004487 -0.002550
7.17717 6.88522 5.28164 0.005705 -0.002531 -0.011035
6.38363 8.45172 7.17769 -0.008058 0.004612 0.007327
5.31494 8.65721 8.03787 -0.006184 0.010550 0.006392
4.16009 7.87358 7.99731 -0.002881 0.012893 0.006790
4.03186 6.77265 7.14797 -0.001863 0.005466 0.003549
3.15892 8.49795 8.90716 -0.011588 -0.003946 0.000731
5.11735 9.75723 9.01136 -0.002759 -0.015292 -0.011826
3.05626 10.78977 9.97545 -0.004477 0.004270 0.006306
1.69396 10.94575 9.69824 -0.004374 0.005799 0.000122
1.02531 12.11517 10.04866 0.001975 0.010486 0.000800
1.72945 13.19371 10.59179 0.004185 -0.005754 -0.002442
3.05889 12.99727 10.97970 -0.000902 -0.002796 -0.000304
3.71503 11.79903 10.69899 0.000044 0.002058 0.001992
1.49430 3.64462 10.00596 0.051053 0.006758 0.057376
0.09539 3.06793 10.16392 -0.010790 0.006631 -0.002950
12.56799 3.59138 9.17749 -0.007634 -0.010370 0.005410
12.96333 4.29929 8.09415 -0.006338 0.005968 0.002472
0.90068 4.52450 7.81451 0.016521 0.015247 -0.027411
1.85944 4.18261 8.70512 -0.003098 -0.007139 0.004150
11.07165 5.85697 7.88527 0.006944 -0.000915 -0.012379
10.87031 6.99052 6.97872 -0.011127 -0.005614 0.009046
11.51484 6.71089 5.76507 0.007237 -0.006427 -0.012936
12.30017 5.46407 5.94518 0.013130 -0.012509 -0.005040
11.39046 7.54229 4.65472 -0.003589 -0.005213 0.003036
10.63291 8.68737 4.87689 -0.002800 -0.005732 -0.002069
10.11156 9.01457 6.13078 -0.007988 0.000358 0.004067
10.18872 8.17256 7.22770 0.002519 0.003390 -0.009069
9.33441 10.26325 6.01204 0.001511 0.001726 0.001221
10.10007 9.67454 3.90282 0.007177 0.006416 -0.028125
8.61585 11.69975 4.13244 -0.017312 0.011413 -0.011770
7.81620 11.58888 2.99075 -0.000902 0.002732 -0.001763
7.02199 12.66093 2.58286 0.017886 -0.001261 0.017038
7.03154 0.37692 3.33000 0.003295 0.001907 0.005643
7.87581 0.50179 4.43871 0.007340 -0.015127 -0.007400
8.66890 12.91023 4.83446 0.002670 0.010511 0.010726
5.58222 1.73425 1.93678 0.002641 0.005128 0.023054
4.39465 2.46240 2.04433 -0.001997 0.003263 -0.004659
3.75135 2.87195 0.87955 -0.016973 0.007879 0.005543
4.27167 2.54838 13.02668 -0.003251 0.007777 -0.017553
5.45537 1.81680 12.94358 0.002392 -0.006754 0.012138
6.13050 1.41750 0.69259 0.008846 -0.010615 -0.010114
12.04704 6.87946 10.90052 0.000852 -0.008419 0.000218
3.40995 8.48205 1.82264 0.004248 0.001355 0.004916
6.19197 2.15484 8.78790 0.007501 -0.001152 0.001617
8.39999 7.45000 12.30991 -0.008624 -0.007666 -0.002354
13.40395 13.01035 4.35529 0.000967 -0.009486 -0.008587
12.28147 1.05542 10.85540 -0.008843 -0.002478 -0.005363
6.70705 5.63363 4.86301 -0.021686 0.002966 0.001519
3.76021 9.66444 9.44619 -0.000646 -0.009536 -0.002480
12.04148 5.02500 7.28860 0.010956 -0.005219 -0.005105
9.31014 10.58106 4.65031 -0.003830 0.012584 0.000485
3.78016 11.10013 6.69758 -0.000156 -0.000688 -0.002184
12.16545 4.86427 12.06057 -0.004278 -0.001248 0.001951
12.52595 8.97409 10.00858 -0.009309 0.001998 -0.011124
3.10574 6.23566 2.43644 -0.000945 -0.002271 0.006349
3.33115 10.48156 0.59083 0.006967 0.017108 -0.006895
12.26382 11.47079 12.53812 0.001807 -0.001295 -0.002560
7.76205 1.05158 10.14410 0.012170 -0.019596 0.011341
4.79928 3.82833 7.93223 -0.006192 0.006148 -0.011731
9.76371 5.75477 13.22582 -0.001097 0.006419 0.009591
6.48616 8.42540 11.34157 0.003147 -0.004268 0.003978
10.93934 2.77648 2.62876 0.006347 -0.008336 0.001357
11.96503 11.27693 5.00788 -0.008548 -0.007444 -0.009206
1.51726 1.26828 4.53990 0.005259 -0.000704 -0.002134
10.34473 13.32372 10.25852 -0.013028 -0.003831 0.002810
2.25871 3.72318 10.97569 -0.040399 -0.000542 -0.064606
1.23081 1.01193 10.79732 0.010624 -0.004050 -0.001030
4.69800 4.43076 5.08531 -0.004797 -0.001351 -0.004962
8.17525 7.44088 4.84328 -0.009109 -0.002987 0.002796
2.01952 8.09770 9.11720 0.005705 0.006290 0.001517
5.92903 10.59909 9.34790 0.004263 0.008655 0.006017
6.20583 1.44993 3.13906 -0.002136 0.012571 -0.002243
10.51369 5.64179 8.95971 -0.005573 0.004921 0.020650
13.05178 4.90531 5.16530 -0.018681 0.010371 0.011579
8.77879 10.87880 6.91907 0.008847 -0.013534 -0.011342
10.24252 9.70012 2.69485 -0.003977 -0.000886 0.034262
1.34410 9.90557 11.85093 0.000210 -0.010486 -0.002432
1.04314 5.25991 0.47134 0.002498 0.006830 0.000908
5.24105 10.35367 2.39989 -0.001990 -0.002079 -0.002732
5.38698 11.62299 4.52801 0.004526 0.000358 0.003082
2.20679 9.22011 6.16722 0.003235 0.003963 -0.000649
2.07258 7.93965 4.04025 -0.009578 -0.003406 -0.001062
6.49446 11.56257 6.67779 -0.001859 0.004317 0.002692
7.52000 0.08787 7.67348 0.010532 0.000907 0.008731
3.61383 1.73738 8.45628 -0.002763 0.004365 0.007377
2.58139 13.15595 7.46836 -0.001319 -0.000871 -0.000729
5.37461 6.19782 9.63470 -0.000125 0.005734 -0.001337
8.93845 3.30697 11.81536 0.005663 -0.004291 0.009883
10.29515 7.70858 0.77943 0.000479 -0.005903 0.005838
12.04773 9.43854 0.82530 0.000033 0.001632 0.004285
10.14595 11.47623 10.95093 0.004142 0.000482 -0.012196
8.39991 9.73552 10.86867 -0.002488 -0.000273 -0.012427
1.25787 11.83844 0.06432 -0.006079 0.003801 0.009608
1.82430 12.52724 2.38189 0.004523 0.001364 0.010344
11.09203 13.07078 3.21165 -0.001837 0.003629 0.009419
10.52790 12.28182 0.94123 0.006019 0.001790 -0.001500
1.48428 1.83246 7.56849 -0.006516 -0.007079 -0.000492
10.92970 12.22121 7.66107 0.007454 0.007626 0.001598
9.80737 1.11405 11.89259 -0.000533 -0.004310 -0.012368
9.16493 1.89171 0.73153 -0.000461 -0.006387 -0.001001
13.28926 2.68387 1.66102 -0.005537 -0.008589 -0.002605
0.48812 1.85007 12.83886 0.011882 0.000830 -0.011453
8.98687 4.06138 1.17648 -0.002774 0.004171 -0.012269
7.05794 5.23516 2.20318 -0.014800 0.015559 -0.012748
8.47111 4.14971 6.11544 0.000780 0.001654 0.001540
10.38607 2.91563 5.07918 0.004786 -0.005025 0.006048
7.25780 9.10214 7.18726 0.001742 0.002197 -0.000583
3.13646 6.15586 7.12917 -0.010569 -0.002976 -0.000003
1.11944 10.14590 9.23848 -0.002532 -0.005848 -0.000099
13.42730 12.13988 9.88564 -0.001196 -0.001477 -0.000323
3.58821 0.33049 11.49214 -0.003092 -0.007337 0.002941
4.75453 11.67974 10.99174 -0.002728 -0.006033 0.003128
13.23741 3.36675 11.17520 0.004974 -0.001400 -0.015654
11.51243 3.42206 9.38480 -0.003765 0.005104 -0.003148
1.17160 5.00373 6.87310 -0.002849 -0.012460 0.000469
2.91165 4.39887 8.52455 -0.003675 -0.001977 -0.007249
11.82153 7.29772 3.68337 0.001222 -0.003149 0.002495
9.73977 8.41329 8.19161 -0.004824 -0.001600 0.000199
7.79197 10.65172 2.43602 -0.002908 -0.016971 -0.000875
6.36391 12.54907 1.72264 0.000264 -0.007364 0.000065
7.86766 1.43846 4.99179 -0.003227 0.006315 -0.000113
9.30543 13.00228 5.71217 -0.002767 0.006424 0.006944
4.00860 2.71229 3.03330 0.004198 0.004879 0.009268
2.83408 3.45719 0.95761 -0.009052 0.004099 0.003754
5.87110 1.53672 11.97581 -0.002132 -0.004035 -0.004463
7.06668 0.86781 0.61306 0.019914 -0.011225 0.002069
11.26144 6.62641 10.29318 -0.004545 -0.004168 -0.004019
3.75067 2.87194 12.12784 -0.005603 -0.001664 0.006743
-----------------------------------------------------------------------------------
total drift: -0.024593 -0.043556 -0.000294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4356286331 eV
energy without entropy= -1428.4830306461 energy(sigma->0) = -1428.45142930
d Force = 0.1594186E-03[-0.548E-05, 0.324E-03] d Energy = 0.1533014E-03 0.612E-05
d Force = 0.2290718E+00[ 0.229E+00, 0.229E+00] d Ewald = 0.2290721E+00-0.314E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2342774E-03 (-0.4737887E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5181140 magnetization
free energy = -0.142843587284E+04 energy without entropy= -0.142848320683E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.7615133E-04 (-0.1004006E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5181221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
1.0426
free energy = -0.142843594899E+04 energy without entropy= -0.142848335222E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) : 0.5169983E-05 (-0.2781207E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5181221 magnetization
free energy = -0.142843594382E+04 energy without entropy= -0.142848336235E+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 : -0.3387 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.142 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -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 904.81754 904.81754 904.81754
Ewald -3823.95495 26.86463 -3058.09108 -203.99871 2230.70843 1096.97343
Hartree 5974.60280 9605.08798 6466.14861 -327.38055 1134.18828 197.20888
E(xc) -2772.89186 -2774.86150 -2772.73139 1.00388 5.74861 4.83548
Local -10787.80012-18363.26893-12106.57530 558.66457 -3294.35396 -1215.34382
n-local -1260.49333 -1259.19830 -1258.28697 -8.13863 -0.11125 -5.04131
augment 137.00585 139.32192 140.76754 -0.38743 2.31055 0.22932
Kinetic 11610.67302 11707.66459 11667.63134 -18.42170 -79.20203 -74.87095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0410319 -13.5720730 -16.3197110 1.3414292 -0.7113673 3.9910272
in kB -11.8843269 -8.9404505 -10.7504261 0.8836514 -0.4686052 2.6290443
external PRESSURE = -10.5250679 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.486E+02 -.134E+02 -.765E+02 0.522E+02 0.145E+02 0.788E+02 -.356E+01 -.114E+01 -.224E+01 -.694E-03 -.107E-03 -.151E-02
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-----------------------------------------------------------------------------------------------
0.871E+01 0.530E+01 0.601E+02 -.359E-12 0.515E-12 0.355E-14 -.874E+01 -.535E+01 -.601E+02 0.338E-02 -.651E-02 -.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59026 5.98552 11.81359 0.018289 -0.001948 0.015171
0.29119 6.68120 12.40459 0.001944 -0.009703 0.010724
0.37768 7.95501 11.82534 0.002654 -0.005414 0.004238
12.76523 8.07105 10.79803 0.013534 0.004566 0.007907
1.30511 8.89665 12.25630 -0.003458 0.000723 -0.008450
2.12498 8.47902 13.29744 -0.006849 -0.006028 -0.000256
2.05196 7.19563 0.45485 -0.001686 -0.001236 0.000877
1.13840 6.24558 0.01520 -0.011269 -0.007548 -0.002529
2.90663 7.16423 1.66858 0.005912 0.008894 0.009255
3.02435 9.30817 0.73039 0.003172 -0.012925 0.017428
3.66719 9.06160 3.09596 -0.000538 0.001457 -0.008495
4.60051 10.08629 3.23747 -0.004660 -0.009442 -0.005995
4.67887 10.80212 4.43269 0.015966 0.009417 -0.005422
3.82035 10.47137 5.47863 -0.009026 -0.006116 -0.000238
2.88977 9.43352 5.34445 -0.001967 0.002960 0.000356
2.81382 8.72948 4.15727 -0.011651 -0.011217 -0.006725
4.46457 12.27322 6.99167 -0.001099 -0.003759 -0.004060
5.85296 12.37148 7.02044 -0.004571 0.002191 0.001132
6.43662 0.03190 7.58743 0.004681 0.002449 -0.001466
5.62836 1.04353 8.10748 -0.002088 -0.004593 0.006564
4.23556 0.95167 8.03471 -0.000698 -0.001099 0.000439
3.65892 13.29843 7.47299 0.000991 0.002329 -0.000174
7.18434 2.06773 9.79948 -0.007169 0.010866 0.000270
7.30295 3.43758 10.36904 -0.006976 -0.005703 -0.001940
6.34380 4.25078 9.75738 -0.004578 -0.009873 -0.008256
5.65808 3.45355 8.71908 0.007083 0.010006 0.008068
6.13569 5.58040 10.10880 0.001460 -0.004320 -0.000605
7.00673 6.06283 11.07651 0.001167 0.006753 -0.000159
7.98652 5.25787 11.66309 0.006660 0.016793 0.014046
8.15982 3.91408 11.35429 -0.004649 0.004674 -0.000718
8.84045 6.11373 12.51306 -0.006961 0.004043 0.000481
7.19837 7.45613 11.55735 0.003499 0.003616 0.003840
9.26217 8.56975 12.48981 0.006184 -0.002935 -0.001978
10.27248 8.51282 0.05228 -0.008843 -0.003048 0.000702
11.26687 9.48056 0.06737 0.005180 0.017396 -0.007883
11.23286 10.52847 12.55469 0.009110 0.003025 -0.003980
10.19173 10.63043 11.63319 0.011080 0.003728 0.000738
9.20745 9.64915 11.59392 -0.000972 0.001623 -0.004745
12.59273 11.97152 0.38697 0.010412 0.009486 0.005372
0.46192 12.10033 0.76084 0.009051 -0.004327 -0.008104
0.78189 12.49703 2.06477 0.013802 -0.005521 -0.002987
13.22331 12.79787 2.95701 0.004238 0.004038 -0.001335
11.88901 12.77728 2.52855 -0.005206 -0.005235 -0.006883
11.56827 12.35020 1.25685 0.001519 0.001594 -0.003593
12.57130 12.31220 5.24890 0.001080 0.005989 0.007521
12.61999 13.02879 6.52814 0.007275 0.006848 -0.004194
0.20302 0.47869 6.46412 -0.003992 -0.000753 -0.002285
0.68855 0.53075 5.04096 0.002875 0.002026 0.006799
0.61972 1.17083 7.59783 0.008896 0.004984 -0.007080
13.31822 0.96787 8.74457 0.001471 0.001276 0.000113
12.15391 0.20464 8.71827 0.008602 0.004371 -0.012921
11.79244 12.88980 7.63052 -0.010477 -0.005052 -0.007577
11.45608 0.31276 10.01059 0.005496 0.009224 0.006063
0.04697 1.49451 10.15823 -0.000390 -0.006163 -0.002284
11.92431 1.47428 12.16988 0.006273 -0.005115 -0.006971
10.57516 1.48655 12.56784 -0.010428 0.001537 0.007948
10.21229 1.93087 0.43391 -0.000901 0.001445 0.001908
11.18586 2.39703 1.31863 0.006681 -0.005126 -0.000409
12.53069 2.36346 0.94494 0.000113 -0.001796 -0.006257
12.90122 1.89177 13.09299 0.001652 0.002691 0.001478
9.78799 3.38915 3.06672 0.001974 0.001911 0.002133
8.84577 4.02688 2.25303 0.008394 -0.007348 0.020562
7.77244 4.70537 2.83372 -0.007749 0.003827 0.001986
7.63280 4.75125 4.21839 0.002991 0.002140 -0.002784
8.57104 4.09755 5.02908 -0.002373 0.001082 0.004054
9.63868 3.41518 4.46103 0.002612 -0.003969 -0.001884
5.39671 5.38038 5.37166 0.004345 0.008724 -0.000413
5.12346 6.52139 6.31786 -0.002633 -0.002437 -0.004257
6.23409 7.37422 6.30885 -0.010809 -0.001483 -0.000196
7.17684 6.88522 5.28162 0.002348 0.001283 -0.008855
6.38336 8.45172 7.17774 -0.006821 0.005781 0.006436
5.31466 8.65729 8.03790 -0.004486 0.009552 0.005151
4.15979 7.87369 7.99735 -0.002677 0.010676 0.005647
4.03150 6.77278 7.14806 -0.000054 0.004084 0.000623
3.15872 8.49798 8.90727 -0.008615 -0.003976 -0.001032
5.11710 9.75719 9.01141 0.002442 -0.010246 -0.010080
3.05612 10.78972 9.97550 -0.003608 0.001420 0.005742
1.69394 10.94575 9.69826 -0.007950 0.006129 -0.000592
1.02532 12.11518 10.04859 -0.000039 0.012020 0.001751
1.72948 13.19369 10.59179 0.003846 -0.004727 -0.002589
3.05887 12.99708 10.97985 -0.001754 -0.000241 0.000314
3.71489 11.79874 10.69909 0.001048 0.008369 0.005517
1.49439 3.64480 10.00604 0.026660 -0.000589 0.029471
0.09520 3.06802 10.16392 -0.000103 0.000613 -0.018264
12.56794 3.59132 9.17736 -0.002803 -0.006544 0.002036
12.96338 4.29918 8.09395 -0.003571 0.003345 0.006154
0.90090 4.52439 7.81406 0.008991 0.009690 -0.019470
1.85941 4.18227 8.70493 -0.002205 0.000430 -0.005108
11.07154 5.85671 7.88533 0.006026 0.002520 -0.008868
10.87013 6.99032 6.97877 -0.007633 -0.008513 0.003975
11.51470 6.71071 5.76504 0.007195 -0.007443 -0.011822
12.30014 5.46383 5.94517 0.004297 -0.004252 -0.000144
11.39035 7.54217 4.65470 -0.003125 -0.006730 0.002950
10.63279 8.68723 4.87685 -0.004775 -0.002383 -0.002335
10.11131 9.01441 6.13067 -0.004716 -0.002102 0.005286
10.18871 8.17241 7.22765 -0.000925 0.005008 -0.008653
9.33451 10.26327 6.01185 0.001074 -0.003888 0.004793
10.10011 9.67475 3.90280 0.006762 -0.000020 -0.013026
8.61566 11.69996 4.13259 -0.009662 0.008440 -0.006518
7.81610 11.58910 2.99095 0.000852 -0.002560 -0.000989
7.02202 12.66111 2.58314 0.013586 -0.002994 0.010523
7.03161 0.37703 3.33018 0.000026 0.005751 0.000381
7.87592 0.50177 4.43873 0.006436 -0.008343 -0.002880
8.66898 12.91039 4.83474 -0.000768 0.008639 0.006121
5.58232 1.73456 1.93692 0.001881 0.002976 0.020444
4.39460 2.46262 2.04450 0.002432 0.002347 -0.005503
3.75134 2.87194 0.87961 -0.021229 0.011470 0.004485
4.27162 2.54836 13.02658 -0.004686 0.007378 -0.010380
5.45533 1.81663 12.94373 0.000991 -0.005747 0.004028
6.13048 1.41741 0.69275 0.008999 -0.009308 -0.013942
12.04705 6.87917 10.90066 0.002277 -0.004621 -0.000490
3.40995 8.48201 1.82272 0.002266 -0.000927 0.001058
6.19212 2.15495 8.78801 0.006359 -0.002056 0.001262
8.39997 7.45017 12.31001 -0.006045 -0.006566 -0.000661
13.40425 13.01030 4.35492 -0.000104 -0.010547 -0.000790
12.28150 1.05546 10.85544 -0.008904 -0.003994 -0.008035
6.70657 5.63381 4.86286 -0.015146 -0.001990 -0.002290
3.76001 9.66441 9.44623 0.001042 -0.008165 -0.001204
12.04148 5.02482 7.28866 0.006919 -0.002419 -0.006199
9.31015 10.58119 4.65030 -0.005241 0.015179 -0.000422
3.78007 11.10024 6.69735 -0.001222 0.004020 0.006129
12.16546 4.86419 12.06105 -0.006127 -0.003574 0.001236
12.52601 8.97386 10.00859 -0.008433 -0.003143 -0.007460
3.10576 6.23547 2.43653 -0.000669 0.000571 0.004937
3.33136 10.48131 0.59048 0.003798 0.006928 -0.006098
12.26407 11.47084 12.53754 0.002486 -0.000422 -0.001105
7.76203 1.05165 10.14439 0.005497 -0.007340 0.008073
4.79950 3.82858 7.93204 0.002557 0.001462 -0.004012
9.76356 5.75506 13.22640 -0.003910 0.006774 0.008259
6.48609 8.42544 11.34169 0.002466 -0.000981 0.003743
10.93947 2.77626 2.62920 0.002044 -0.005831 0.000428
11.96510 11.27701 5.00766 -0.004581 -0.002120 -0.007389
1.51757 1.26821 4.53993 0.005600 -0.001258 -0.003280
10.34467 13.32396 10.25835 -0.007066 -0.001130 0.001723
2.25860 3.72323 10.97516 -0.019612 0.002321 -0.036067
1.23093 1.01207 10.79713 0.010366 -0.006595 -0.000934
4.69751 4.43097 5.08530 -0.003739 -0.000804 -0.005128
8.17486 7.44103 4.84340 -0.007844 -0.003646 0.001941
2.01942 8.09771 9.11737 0.000262 0.004672 0.002836
5.92897 10.59903 9.34798 -0.001974 0.003563 0.004384
6.20614 1.45031 3.13891 0.001632 0.008864 0.004074
10.51364 5.64190 8.96000 -0.002699 0.003394 0.015115
13.05166 4.90515 5.16541 -0.012201 0.005165 0.005393
8.77898 10.87847 6.91908 0.006078 -0.008563 -0.008537
10.24255 9.70022 2.69508 -0.001611 0.000758 0.016810
1.34418 9.90518 11.85066 0.000705 -0.009879 -0.001962
1.04325 5.25976 0.47156 0.001426 0.007035 0.000046
5.24108 10.35344 2.39985 -0.001395 -0.001456 -0.001990
5.38719 11.62261 4.52798 0.006042 0.003724 0.004485
2.20674 9.22012 6.16717 0.001159 0.003558 0.000554
2.07242 7.93976 4.04009 -0.008525 -0.002728 -0.000939
6.49449 11.56265 6.67802 -0.002108 0.003087 0.001989
7.52010 0.08779 7.67376 0.010234 0.000641 0.008084
3.61390 1.73754 8.45648 -0.002150 0.004575 0.007195
2.58149 13.15604 7.46850 -0.000355 0.000283 -0.000734
5.37477 6.19794 9.63459 0.001442 0.004554 -0.000181
8.93835 3.30711 11.81573 0.006153 -0.005236 0.010080
10.29528 7.70891 0.77943 -0.000074 -0.003988 0.004630
12.04783 9.43888 0.82490 0.000245 0.001932 0.004695
10.14626 11.47586 10.95012 0.003771 0.002905 -0.013351
8.40004 9.73542 10.86825 -0.003217 -0.000066 -0.012793
1.25837 11.83856 0.06408 -0.004430 0.003088 0.009062
1.82451 12.52706 2.38166 0.008410 0.001534 0.012268
11.09242 13.07078 3.21139 -0.001869 0.003314 0.008941
10.52831 12.28214 0.94079 0.007025 0.001393 -0.000830
1.48448 1.83231 7.56828 -0.006642 -0.006797 -0.000350
10.92988 12.22125 7.66087 0.007049 0.007424 0.001380
9.80747 1.11397 11.89261 -0.001812 -0.004258 -0.012006
9.16507 1.89133 0.73164 -0.000196 -0.005218 -0.000030
13.28954 2.68345 1.66103 -0.003531 -0.007476 -0.001768
0.48803 1.85002 12.83874 0.012505 0.000585 -0.011999
8.98707 4.06141 1.17673 -0.002922 0.003812 -0.011129
7.05796 5.23509 2.20304 -0.014705 0.015405 -0.012326
8.47065 4.14992 6.11560 0.000776 0.001757 0.001015
10.38566 2.91587 5.07967 0.003542 -0.004227 0.004450
7.25763 9.10214 7.18730 -0.000284 0.000559 -0.000561
3.13614 6.15594 7.12919 -0.010872 -0.002724 0.000466
1.11940 10.14589 9.23858 -0.003034 -0.006316 -0.000673
13.42723 12.13989 9.88568 0.000640 -0.001443 -0.000461
3.58813 0.33031 11.49252 -0.003729 -0.009862 0.001401
4.75430 11.67946 10.99205 -0.001661 -0.006994 0.002960
13.23753 3.36673 11.17461 -0.001684 0.003070 0.001503
11.51244 3.42227 9.38476 -0.006730 0.004773 -0.003182
1.17151 5.00338 6.87246 -0.000580 -0.012589 0.001243
2.91149 4.39882 8.52408 -0.001963 -0.003596 -0.005570
11.82150 7.29774 3.68332 0.001158 -0.003369 0.003377
9.73981 8.41290 8.19163 -0.005283 -0.000119 0.000314
7.79183 10.65172 2.43651 -0.003336 -0.014803 -0.001124
6.36400 12.54909 1.72289 -0.000146 -0.006420 0.000245
7.86760 1.43856 4.99157 -0.002220 0.006925 0.001296
9.30529 13.00267 5.71250 -0.000915 0.005230 0.008114
4.00883 2.71258 3.03361 0.003367 0.005164 0.007435
2.83396 3.45728 0.95786 -0.005021 0.001409 0.002270
5.87087 1.53645 11.97572 -0.002781 -0.003471 0.000960
7.06670 0.86775 0.61306 0.018509 -0.010595 0.003174
11.26152 6.62615 10.29343 -0.008621 -0.005087 -0.007425
3.75034 2.87192 12.12782 -0.003229 -0.002787 0.007993
-----------------------------------------------------------------------------------
total drift: -0.024246 -0.047953 0.002644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4359438197 eV
energy without entropy= -1428.4833623508 energy(sigma->0) = -1428.45175000
d Force = 0.3152253E-03[ 0.249E-03, 0.381E-03] d Energy = 0.3151866E-03 0.387E-07
d Force = 0.3262468E+00[ 0.326E+00, 0.326E+00] d Ewald = 0.3262462E+00 0.560E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000315 1 .order -0.000315 -0.000381 -0.000249
(g-gl).g = 0.244E-02 g.g = 0.226E-02 gl.gl = 0.191E-02
g(Force) = 0.226E-02 g(Stress)= 0.000E+00 ortho =-0.180E-04
gamma = 1.27658
trial = 0.17081
opt step = 0.49247 (harmonic = 0.49247) maximal distance =0.00167834
next E = -1428.436178 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.5473373E-04 (-0.1684948E-01)
number of electron 692.0000052 magnetization
augmentation part 29.5181878 magnetization
free energy = -0.142843589426E+04 energy without entropy= -0.142848325613E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.2829930E-03 (-0.3616666E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5181695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
0.9864
free energy = -0.142843617725E+04 energy without entropy= -0.142848357344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1917806E-04 (-0.9889208E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5184107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
0.9800 1.9822
free energy = -0.142843615807E+04 energy without entropy= -0.142848360843E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.3202367E-06 (-0.5075525E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5184107 magnetization
free energy = -0.142843615775E+04 energy without entropy= -0.142848356094E+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 -57.1067 2 -55.1906 3 -55.2092 4 -57.1300 5 -55.0498
6 -55.2566 7 -55.2724 8 -55.1576 9 -57.1939 10 -57.2170
11 -55.3095 12 -54.3922 13 -54.2719 14 -55.8264 15 -54.3300
16 -54.4444 17 -55.6379 18 -54.2192 19 -54.3146 20 -55.3618
21 -54.3705 22 -54.2075 23 -57.3823 24 -55.4919 25 -55.4865
26 -57.4238 27 -55.3896 28 -55.4974 29 -55.4637 30 -55.3124
31 -57.3611 32 -57.4066 33 -55.2767 34 -54.0800 35 -54.0336
36 -55.3898 37 -53.8405 38 -54.1024 39 -55.5358 40 -54.1016
41 -54.2661 42 -55.2150 43 -54.2299 44 -54.0876 45 -57.2678
46 -55.2944 47 -55.3730 48 -57.2573 49 -55.2407 50 -55.4451
51 -55.2169 52 -55.1648 53 -56.9064 54 -57.4540 55 -55.3357
56 -54.1658 57 -54.2540 58 -55.6616 59 -54.1410 60 -54.2343
61 -55.9385 62 -54.3439 63 -54.5193 64 -55.3617 65 -54.6296
66 -54.4744 67 -57.1730 68 -55.3489 69 -55.3525 70 -57.2413
71 -55.1951 72 -55.2966 73 -55.3423 74 -55.2725 75 -57.2855
76 -57.1345 77 -55.2722 78 -54.1358 79 -54.1878 80 -55.7134
81 -54.0968 82 -54.1499 83 -56.4126 84 -54.9825 85 -54.9801
86 -56.0011 87 -55.1447 88 -54.5824 89 -57.8290 90 -55.5584
91 -55.5659 92 -57.6772 93 -55.3711 94 -55.3975 95 -55.3820
96 -55.3622 97 -57.3081 98 -57.2484 99 -55.3977 100 -54.4977
101 -54.3815 102 -55.8116 103 -54.2648 104 -54.4758 105 -55.4066
106 -53.7351 107 -53.7987 108 -53.5969 109 -53.9299 110 -53.9941
111 -70.2374 112 -70.5668 113 -70.8703 114 -70.8281 115 -70.6468
116 -70.5300 117 -70.5532 118 -70.6577 119 -71.1429 120 -70.7561
121 -77.2287 122 -75.8010 123 -75.7747 124 -75.8962 125 -75.9569
126 -76.8205 127 -76.0552 128 -76.1456 129 -76.1065 130 -76.1140
131 -77.2697 132 -76.0461 133 -75.8927 134 -75.4902 135 -75.7228
136 -77.1578 137 -75.8053 138 -75.9797 139 -75.9743 140 -75.8432
141 -77.0718 142 -76.6528 143 -76.4034 144 -76.0239 145 -75.9414
146 -37.9134 147 -38.0607 148 -37.5802 149 -37.5910 150 -37.7158
151 -37.7253 152 -37.4442 153 -37.4662 154 -37.7138 155 -37.6123
156 -38.3672 157 -38.1793 158 -37.2433 159 -37.3779 160 -36.9232
161 -37.2441 162 -37.2948 163 -37.3842 164 -37.5399 165 -37.3970
166 -38.2456 167 -38.0807 168 -37.2101 169 -37.6802 170 -37.3723
171 -37.4007 172 -37.5874 173 -37.6896 174 -37.9977 175 -37.8345
176 -38.1370 177 -38.2291 178 -37.2384 179 -37.6389 180 -37.3273
181 -37.1638 182 -37.8404 183 -38.0663 184 -38.1434 185 -37.7051
186 -38.2889 187 -38.3252 188 -37.6620 189 -37.6983 190 -37.5567
191 -37.7771 192 -36.8305 193 -36.9877 194 -37.2910 195 -37.5298
196 -39.8299 197 -36.7647
E-fermi : -0.3389 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9453 2.00000
2 -22.6435 2.00000
3 -22.6350 2.00000
4 -22.6000 2.00000
5 -22.5840 2.00000
6 -22.5364 2.00000
7 -22.5051 2.00000
8 -22.4912 2.00000
9 -22.4216 2.00000
10 -22.3972 2.00000
11 -22.3574 2.00000
12 -22.3492 2.00000
13 -22.3127 2.00000
14 -22.2499 2.00000
15 -22.1848 2.00000
16 -22.0560 2.00000
17 -22.0457 2.00000
18 -21.9352 2.00000
19 -21.8809 2.00000
20 -21.8453 2.00000
21 -21.8403 2.00000
22 -21.8141 2.00000
23 -21.7562 2.00000
24 -21.6988 2.00000
25 -21.4647 2.00000
26 -20.2344 2.00000
27 -19.9156 2.00000
28 -19.8509 2.00000
29 -19.8341 2.00000
30 -19.7361 2.00000
31 -19.6985 2.00000
32 -19.6836 2.00000
33 -19.6637 2.00000
34 -19.6198 2.00000
35 -19.3467 2.00000
36 -18.1203 2.00000
37 -18.0645 2.00000
38 -17.9332 2.00000
39 -17.8975 2.00000
40 -17.7073 2.00000
41 -17.2392 2.00000
42 -17.0950 2.00000
43 -17.0767 2.00000
44 -16.9318 2.00000
45 -16.8611 2.00000
46 -16.8054 2.00000
47 -16.7264 2.00000
48 -16.6503 2.00000
49 -16.5522 2.00000
50 -16.3514 2.00000
51 -15.9765 2.00000
52 -15.9129 2.00000
53 -15.8204 2.00000
54 -15.7107 2.00000
55 -15.5792 2.00000
56 -15.3211 2.00000
57 -15.2312 2.00000
58 -15.2151 2.00000
59 -15.0347 2.00000
60 -14.9623 2.00000
61 -14.9459 2.00000
62 -14.7376 2.00000
63 -14.7046 2.00000
64 -14.6800 2.00000
65 -14.3816 2.00000
66 -14.2897 2.00000
67 -14.2569 2.00000
68 -14.1811 2.00000
69 -14.1537 2.00000
70 -14.1312 2.00000
71 -14.0429 2.00000
72 -13.9926 2.00000
73 -13.9453 2.00000
74 -13.9298 2.00000
75 -13.8843 2.00000
76 -13.8260 2.00000
77 -13.6665 2.00000
78 -13.5895 2.00000
79 -13.4463 2.00000
80 -13.3345 2.00000
81 -12.9971 2.00000
82 -12.8760 2.00000
83 -12.8404 2.00000
84 -12.7488 2.00000
85 -12.6165 2.00000
86 -12.5251 2.00000
87 -12.5128 2.00000
88 -12.4567 2.00000
89 -12.4025 2.00000
90 -12.2409 2.00000
91 -12.1300 2.00000
92 -11.9591 2.00000
93 -11.9305 2.00000
94 -11.6982 2.00000
95 -11.6689 2.00000
96 -11.5750 2.00000
97 -11.4175 2.00000
98 -11.4041 2.00000
99 -11.2714 2.00000
100 -11.1718 2.00000
101 -11.1305 2.00000
102 -11.0259 2.00000
103 -10.9981 2.00000
104 -10.9538 2.00000
105 -10.9336 2.00000
106 -10.8560 2.00000
107 -10.7935 2.00000
108 -10.6440 2.00000
109 -10.6086 2.00000
110 -10.5244 2.00000
111 -10.5007 2.00000
112 -10.4850 2.00000
113 -10.3758 2.00000
114 -10.3331 2.00000
115 -10.2909 2.00000
116 -10.2278 2.00000
117 -10.2180 2.00000
118 -10.1588 2.00000
119 -10.1358 2.00000
120 -10.0588 2.00000
121 -10.0060 2.00000
122 -9.9616 2.00000
123 -9.8736 2.00000
124 -9.7519 2.00000
125 -9.6676 2.00000
126 -9.5272 2.00000
127 -9.4238 2.00000
128 -9.3737 2.00000
129 -9.2813 2.00000
130 -9.1732 2.00000
131 -9.1326 2.00000
132 -9.0718 2.00000
133 -9.0557 2.00000
134 -8.9972 2.00000
135 -8.9066 2.00000
136 -8.8124 2.00000
137 -8.7725 2.00000
138 -8.7548 2.00000
139 -8.7408 2.00000
140 -8.6599 2.00000
141 -8.6505 2.00000
142 -8.4234 2.00000
143 -8.3578 2.00000
144 -8.3012 2.00000
145 -8.2380 2.00000
146 -8.0950 2.00000
147 -8.0615 2.00000
148 -8.0384 2.00000
149 -7.9690 2.00000
150 -7.8646 2.00000
151 -7.8189 2.00000
152 -7.8029 2.00000
153 -7.7544 2.00000
154 -7.7449 2.00000
155 -7.6712 2.00000
156 -7.6287 2.00000
157 -7.5852 2.00000
158 -7.5292 2.00000
159 -7.4855 2.00000
160 -7.3816 2.00000
161 -7.3433 2.00000
162 -7.3003 2.00000
163 -7.2542 2.00000
164 -7.1690 2.00000
165 -7.1510 2.00000
166 -7.1128 2.00000
167 -7.0978 2.00000
168 -7.0762 2.00000
169 -7.0715 2.00000
170 -7.0579 2.00000
171 -7.0064 2.00000
172 -6.9853 2.00000
173 -6.9734 2.00000
174 -6.9606 2.00000
175 -6.9204 2.00000
176 -6.8891 2.00000
177 -6.8681 2.00000
178 -6.8457 2.00000
179 -6.8099 2.00000
180 -6.7756 2.00000
181 -6.7652 2.00000
182 -6.7510 2.00000
183 -6.7008 2.00000
184 -6.6927 2.00000
185 -6.6414 2.00000
186 -6.6384 2.00000
187 -6.6153 2.00000
188 -6.5905 2.00000
189 -6.5401 2.00000
190 -6.5281 2.00000
191 -6.4736 2.00000
192 -6.4316 2.00000
193 -6.4130 2.00000
194 -6.3899 2.00000
195 -6.3534 2.00000
196 -6.3335 2.00000
197 -6.3291 2.00000
198 -6.3104 2.00000
199 -6.2910 2.00000
200 -6.2460 2.00000
201 -6.2267 2.00000
202 -6.1825 2.00000
203 -6.1477 2.00000
204 -6.1336 2.00000
205 -6.1025 2.00000
206 -6.0785 2.00000
207 -6.0628 2.00000
208 -6.0524 2.00000
209 -6.0060 2.00000
210 -5.9867 2.00000
211 -5.9613 2.00000
212 -5.9491 2.00000
213 -5.9045 2.00000
214 -5.8966 2.00000
215 -5.8719 2.00000
216 -5.8605 2.00000
217 -5.8448 2.00000
218 -5.8185 2.00000
219 -5.8086 2.00000
220 -5.7776 2.00000
221 -5.7517 2.00000
222 -5.7245 2.00000
223 -5.7093 2.00000
224 -5.6642 2.00000
225 -5.6452 2.00000
226 -5.6341 2.00000
227 -5.5921 2.00000
228 -5.5713 2.00000
229 -5.5281 2.00000
230 -5.5044 2.00000
231 -5.4866 2.00000
232 -5.4704 2.00000
233 -5.4662 2.00000
234 -5.4158 2.00000
235 -5.4054 2.00000
236 -5.3510 2.00000
237 -5.3256 2.00000
238 -5.3068 2.00000
239 -5.2776 2.00000
240 -5.2592 2.00000
241 -5.2359 2.00000
242 -5.2085 2.00000
243 -5.1890 2.00000
244 -5.1570 2.00000
245 -5.1342 2.00000
246 -5.1233 2.00000
247 -5.0731 2.00000
248 -5.0541 2.00000
249 -5.0459 2.00000
250 -5.0299 2.00000
251 -5.0094 2.00000
252 -4.9619 2.00000
253 -4.9285 2.00000
254 -4.9186 2.00000
255 -4.8868 2.00000
256 -4.8679 2.00000
257 -4.8023 2.00000
258 -4.7900 2.00000
259 -4.7708 2.00000
260 -4.7377 2.00000
261 -4.7223 2.00000
262 -4.6847 2.00000
263 -4.6459 2.00000
264 -4.5954 2.00000
265 -4.5795 2.00000
266 -4.5137 2.00000
267 -4.4436 2.00000
268 -4.3543 2.00000
269 -4.2895 2.00000
270 -4.2695 2.00000
271 -4.2486 2.00000
272 -4.1037 2.00000
273 -4.0981 2.00000
274 -4.0620 2.00000
275 -4.0351 2.00000
276 -3.9481 2.00000
277 -3.9440 2.00000
278 -3.8220 2.00000
279 -3.7688 2.00000
280 -3.6529 2.00000
281 -3.5602 2.00000
282 -3.5226 2.00000
283 -3.4090 2.00000
284 -3.3988 2.00000
285 -3.3716 2.00000
286 -3.3504 2.00000
287 -3.2146 2.00000
288 -3.0895 2.00000
289 -3.0174 2.00000
290 -2.9398 2.00000
291 -2.8867 2.00000
292 -2.8578 2.00000
293 -2.8289 2.00000
294 -2.8236 2.00000
295 -2.8028 2.00000
296 -2.7677 2.00000
297 -2.7365 2.00000
298 -2.7074 2.00000
299 -2.6981 2.00000
300 -2.6324 2.00000
301 -2.5893 2.00000
302 -2.5804 2.00000
303 -2.5525 2.00000
304 -2.5142 2.00000
305 -2.4680 2.00000
306 -2.4457 2.00000
307 -2.4250 2.00000
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309 -2.3277 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.128 -4.359 -0.451 -0.027 -0.315 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3824.28354 25.11405 -3056.62644 -203.63032 2230.31304 1098.22834
Hartree 5974.39359 9604.37326 6466.47010 -327.39143 1133.88293 197.75746
E(xc) -2772.89582 -2774.86956 -2772.72850 1.00558 5.74777 4.83842
Local -10787.27174-18360.99477-12108.16549 558.37722 -3293.63657 -1217.00882
n-local -1260.49776 -1259.18950 -1258.31602 -8.14396 -0.11810 -5.04563
augment 137.00163 139.32334 140.76729 -0.38901 2.31168 0.22666
Kinetic 11610.70283 11707.78896 11667.49272 -18.45450 -79.17442 -74.94852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0332605 -13.6366695 -16.2887747 1.3735808 -0.6736665 4.0479109
in kB -11.8792076 -8.9830027 -10.7300472 0.9048309 -0.4437702 2.6665158
external PRESSURE = -10.5307525 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.889E+01 0.538E+01 0.602E+02 0.197E-11 0.512E-12 -.348E-12 -.888E+01 -.540E+01 -.602E+02 -.300E-01 -.213E-01 -.171E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59013 5.98522 11.81379 0.025057 -0.003531 0.022535
0.29111 6.68092 12.40465 0.003730 -0.015254 0.016646
0.37768 7.95459 11.82534 0.003578 -0.006054 0.004552
12.76538 8.07048 10.79813 0.008184 0.014291 -0.001324
1.30512 8.89612 12.25622 -0.003479 0.003449 -0.007303
2.12457 8.47862 13.29775 -0.006174 -0.002058 -0.004639
2.05157 7.19543 0.45535 -0.001025 -0.004574 -0.000046
1.13820 6.24529 0.01547 -0.010703 -0.006775 -0.003365
2.90665 7.16411 1.66886 0.003692 0.000885 0.014463
3.02409 9.30759 0.73025 0.016160 0.015022 0.020190
3.66720 9.06174 3.09590 -0.003689 -0.002272 -0.004124
4.60067 10.08617 3.23758 -0.005700 -0.008137 -0.008937
4.67879 10.80208 4.43276 0.012122 0.001430 -0.007220
3.81997 10.47143 5.47860 -0.000775 -0.002731 -0.010282
2.88934 9.43368 5.34428 0.003134 0.003457 0.000682
2.81371 8.72960 4.15715 -0.014161 -0.012819 -0.008650
4.46453 12.27338 6.99205 -0.002464 -0.008522 -0.012287
5.85286 12.37150 7.02077 0.000621 0.002625 0.000548
6.43680 0.03185 7.58759 0.000890 0.005841 0.003672
5.62858 1.04347 8.10791 0.000859 0.000754 0.004895
4.23577 0.95207 8.03500 0.001716 -0.005768 0.000912
3.65915 13.29883 7.47325 -0.006306 -0.003105 -0.000778
7.18420 2.06829 9.79997 0.010904 -0.023974 0.007975
7.30288 3.43773 10.36946 -0.004764 0.001552 0.000884
6.34392 4.25094 9.75744 -0.002411 -0.009256 -0.004247
5.65845 3.45362 8.71912 -0.011508 0.021852 -0.008306
6.13592 5.58051 10.10888 0.001352 0.004748 0.001636
7.00693 6.06318 11.07679 -0.002922 -0.000809 -0.007047
7.98662 5.25813 11.66349 0.003956 0.017302 0.014742
8.15974 3.91426 11.35481 -0.005986 0.005676 -0.002860
8.84023 6.11400 12.51379 0.000109 0.004593 0.000096
7.19855 7.45652 11.55757 0.001061 -0.004685 0.003236
9.26233 8.57004 12.48953 0.002366 -0.000852 -0.001873
10.27248 8.51348 0.05218 -0.008106 -0.007340 0.000650
11.26695 9.48112 0.06676 0.005263 0.016643 -0.006437
11.23312 10.52856 12.55360 0.012835 0.006969 0.003212
10.19199 10.63033 11.63221 0.010686 0.003492 0.001446
9.20753 9.64926 11.59328 0.001077 -0.003683 -0.000181
12.59346 11.97151 0.38604 0.014860 0.010383 0.015937
0.46290 12.10017 0.76040 -0.010834 -0.005144 -0.011336
0.78250 12.49669 2.06450 0.008285 -0.005258 -0.011856
13.22387 12.79772 2.95647 0.006849 0.001543 0.001490
11.88971 12.77706 2.52809 -0.010420 -0.003815 -0.009916
11.56906 12.35023 1.25629 0.002080 -0.001408 -0.012263
12.57179 12.31232 5.24861 -0.010153 -0.008862 -0.007819
12.62013 13.02900 6.52752 -0.000185 0.002917 0.007228
0.20298 0.47864 6.46369 0.009416 0.009142 -0.000642
0.68897 0.53041 5.04050 0.005007 0.010409 0.008851
0.61993 1.17082 7.59749 -0.000188 -0.001510 -0.005082
13.31821 0.96786 8.74435 0.011848 0.008249 -0.003241
12.15401 0.20477 8.71805 0.004676 -0.000092 -0.018002
11.79265 12.88996 7.63006 -0.010026 -0.003702 -0.004047
11.45629 0.31315 10.01045 -0.012480 -0.001367 0.007056
0.04683 1.49452 10.15819 0.007144 -0.000653 -0.004875
11.92422 1.47420 12.17000 0.005782 -0.004445 -0.011755
10.57516 1.48648 12.56797 -0.009255 0.003903 0.013234
10.21255 1.93082 0.43423 0.002286 0.000232 0.001353
11.18627 2.39687 1.31914 0.003292 -0.006550 -0.003655
12.53114 2.36323 0.94499 -0.012569 -0.002408 -0.001852
12.90110 1.89165 13.09285 0.007911 0.004537 0.006368
9.78782 3.38930 3.06738 0.017078 -0.006884 -0.005809
8.84590 4.02691 2.25355 0.005844 -0.005495 0.010178
7.77230 4.70538 2.83382 -0.005914 0.004912 -0.003110
7.63253 4.75152 4.21830 -0.009793 0.007696 0.004440
8.57041 4.09797 5.02938 -0.002395 0.000746 0.003018
9.63810 3.41563 4.46148 0.010158 -0.009972 0.008539
5.39613 5.38063 5.37157 -0.006601 0.004914 0.000427
5.12277 6.52164 6.31780 -0.005654 -0.004917 -0.001282
6.23338 7.37426 6.30874 -0.006206 0.004679 0.005912
7.17623 6.88521 5.28157 -0.005524 0.007362 -0.002589
6.38285 8.45172 7.17781 -0.004523 0.008827 0.005966
5.31413 8.65743 8.03794 -0.003237 0.006922 0.002749
4.15922 7.87391 7.99742 -0.000463 0.007508 0.004405
4.03084 6.77302 7.14822 0.004021 0.001114 -0.004486
3.15835 8.49803 8.90747 -0.002487 -0.003161 -0.003872
5.11662 9.75712 9.01152 0.016341 0.001234 -0.006324
3.05586 10.78961 9.97560 -0.000467 -0.003499 0.003910
1.69389 10.94573 9.69829 -0.015455 0.006726 -0.002282
1.02533 12.11520 10.04845 -0.004368 0.014713 0.003460
1.72955 13.19366 10.59178 0.003452 -0.002574 -0.002794
3.05885 12.99670 10.98014 -0.002820 0.005249 0.000669
3.71464 11.79821 10.69928 0.003467 0.020811 0.011468
1.49455 3.64515 10.00619 -0.024332 -0.014472 -0.029995
0.09483 3.06820 10.16391 0.020894 -0.011233 -0.048482
12.56785 3.59119 9.17711 0.005607 0.001301 -0.004074
12.96349 4.29897 8.09356 0.002536 -0.001529 0.013645
0.90131 4.52418 7.81320 -0.006612 -0.000369 -0.003172
1.85934 4.18163 8.70458 -0.000892 0.014637 -0.021255
11.07132 5.85623 7.88545 0.003454 0.007664 0.000937
10.86980 6.98994 6.97887 0.000001 -0.013975 -0.005603
11.51444 6.71038 5.76498 0.007282 -0.009215 -0.008291
12.30008 5.46337 5.94516 -0.014270 0.012889 0.011796
11.39015 7.54196 4.65467 -0.001720 -0.009313 0.002290
10.63257 8.68697 4.87679 -0.007347 0.004620 -0.002928
10.11083 9.01411 6.13046 0.004597 -0.005772 0.005746
10.18868 8.17212 7.22756 -0.006822 0.008302 -0.007740
9.33468 10.26331 6.01151 0.000893 -0.014808 0.010693
10.10019 9.67514 3.90274 0.005090 -0.011981 0.020504
8.61530 11.70036 4.13287 0.005038 0.004287 0.004045
7.81589 11.58952 2.99133 0.004649 -0.013107 0.000016
7.02207 12.66144 2.58368 0.004456 -0.006159 -0.003316
7.03176 0.37724 3.33052 -0.006493 0.013160 -0.009769
7.87611 0.50174 4.43877 0.004299 0.005414 0.005746
8.66914 12.91069 4.83527 -0.006133 0.004629 -0.002080
5.58251 1.73514 1.93716 0.000077 -0.001966 0.014097
4.39452 2.46304 2.04481 0.010679 -0.001181 -0.006591
3.75131 2.87194 0.87973 -0.028426 0.017487 0.001620
4.27152 2.54833 13.02638 -0.006552 0.006270 0.004225
5.45526 1.81629 12.94402 -0.002103 -0.003189 -0.012448
6.13044 1.41726 0.69305 0.008452 -0.006254 -0.019449
12.04707 6.87864 10.90092 0.005784 0.003848 -0.001715
3.40994 8.48193 1.82287 -0.000685 -0.004782 -0.006394
6.19239 2.15516 8.78822 0.003734 -0.004048 0.000126
8.39994 7.45049 12.31020 -0.000713 -0.004589 0.002319
13.40481 13.01021 4.35421 -0.003440 -0.012749 0.014247
12.28155 1.05553 10.85552 -0.008541 -0.006740 -0.012888
6.70568 5.63415 4.86259 -0.000907 -0.011362 -0.008726
3.75965 9.66437 9.44630 0.004368 -0.005445 0.000947
12.04147 5.02446 7.28876 -0.000767 0.003228 -0.009156
9.31016 10.58145 4.65028 -0.008202 0.020119 -0.002869
3.77989 11.10045 6.69692 -0.002576 0.012654 0.023116
12.16548 4.86402 12.06197 -0.010082 -0.008276 -0.002699
12.52612 8.97342 10.00861 -0.007032 -0.012979 0.000621
3.10579 6.23511 2.43669 -0.000567 0.009142 0.000005
3.33175 10.48084 0.58982 -0.005401 -0.015545 -0.001803
12.26456 11.47093 12.53646 0.002081 0.000683 0.004879
7.76198 1.05179 10.14495 -0.008799 0.018079 -0.000135
4.79990 3.82903 7.93168 0.019431 -0.009215 0.012968
9.76327 5.75560 13.22750 -0.008557 0.006698 0.001592
6.48596 8.42552 11.34193 0.000993 0.005686 0.002296
10.93971 2.77585 2.63002 -0.009505 0.000435 -0.003778
11.96522 11.27714 5.00724 0.003795 0.009694 -0.002399
1.51815 1.26808 4.54000 0.004304 -0.002041 -0.005396
10.34458 13.32441 10.25803 0.006664 0.003449 0.000314
2.25840 3.72333 10.97417 0.025033 0.008055 0.026096
1.23116 1.01233 10.79679 0.009880 -0.012264 -0.000337
4.69659 4.43137 5.08528 0.003006 0.000018 -0.004787
8.17412 7.44130 4.84364 -0.000510 -0.005043 -0.001559
2.01924 8.09775 9.11769 -0.011811 0.000487 0.004531
5.92887 10.59891 9.34812 -0.015114 -0.007477 -0.000121
6.20673 1.45102 3.13864 0.006880 0.002955 0.018753
10.51355 5.64211 8.96055 0.004837 0.000482 -0.000733
13.05143 4.90484 5.16561 0.003105 -0.005287 -0.010140
8.77933 10.87784 6.91911 -0.001611 0.003912 -0.001265
10.24260 9.70041 2.69553 0.003224 0.003258 -0.024675
1.34431 9.90444 11.85015 0.001621 -0.008721 -0.001010
1.04346 5.25948 0.47197 -0.000592 0.007134 -0.001553
5.24115 10.35300 2.39976 -0.000386 -0.000224 -0.000491
5.38758 11.62190 4.52792 0.008965 0.010285 0.007143
2.20664 9.22015 6.16708 -0.002651 0.002673 0.002805
2.07213 7.93998 4.03978 -0.006578 -0.001650 -0.000692
6.49456 11.56281 6.67847 -0.002558 0.000748 0.000564
7.52028 0.08764 7.67429 0.009490 0.000096 0.006741
3.61402 1.73785 8.45686 -0.000982 0.004824 0.006627
2.58168 13.15619 7.46876 0.001610 0.002389 -0.000829
5.37508 6.19816 9.63438 0.004595 0.002121 0.002141
8.93816 3.30737 11.81644 0.006841 -0.006880 0.010127
10.29551 7.70952 0.77945 -0.001075 -0.000242 0.002061
12.04802 9.43951 0.82414 0.000331 0.002326 0.005394
10.14684 11.47517 10.94859 0.002837 0.007520 -0.015216
8.40028 9.73523 10.86746 -0.004601 0.000290 -0.013164
1.25931 11.83877 0.06363 -0.001163 0.001462 0.007650
1.82491 12.52672 2.38124 0.016116 0.001928 0.016056
11.09316 13.07079 3.21090 -0.001951 0.002581 0.007951
10.52907 12.28274 0.93998 0.008989 0.000462 0.000524
1.48487 1.83203 7.56788 -0.006552 -0.006027 -0.000086
10.93020 12.22132 7.66048 0.006043 0.006751 0.000998
9.80765 1.11382 11.89263 -0.004307 -0.004203 -0.011421
9.16532 1.89063 0.73186 0.000293 -0.002962 0.001659
13.29007 2.68264 1.66106 0.000116 -0.005322 -0.000156
0.48785 1.84992 12.83851 0.013722 0.000122 -0.013050
8.98746 4.06146 1.17721 -0.003455 0.003012 -0.008182
7.05799 5.23497 2.20278 -0.014244 0.014795 -0.011398
8.46979 4.15032 6.11590 0.000954 0.001847 -0.000094
10.38490 2.91634 5.08060 0.000944 -0.002605 0.001114
7.25731 9.10213 7.18738 -0.004294 -0.002837 -0.000545
3.13554 6.15609 7.12923 -0.011228 -0.002341 0.001347
1.11933 10.14586 9.23875 -0.004071 -0.007177 -0.001803
13.42711 12.13990 9.88575 0.004155 -0.001427 -0.000723
3.58796 0.32997 11.49324 -0.004901 -0.014620 -0.001718
4.75388 11.67895 10.99264 0.000548 -0.008576 0.002470
13.23776 3.36670 11.17351 -0.014575 0.011853 0.035258
11.51247 3.42267 9.38468 -0.012443 0.004043 -0.003366
1.17134 5.00272 6.87126 0.003755 -0.012151 0.002142
2.91117 4.39873 8.52320 0.001798 -0.006323 -0.002313
11.82145 7.29778 3.68324 0.001091 -0.003826 0.005003
9.73987 8.41216 8.19167 -0.006004 0.002527 0.000414
7.79157 10.65171 2.43742 -0.004038 -0.010595 -0.001664
6.36415 12.54912 1.72335 -0.000703 -0.004646 0.000741
7.86747 1.43876 4.99116 -0.000397 0.007943 0.003893
9.30505 13.00341 5.71311 0.002744 0.002804 0.010405
4.00927 2.71313 3.03418 0.001825 0.005423 0.003611
2.83374 3.45745 0.95833 0.002462 -0.003763 -0.000674
5.87044 1.53595 11.97554 -0.004259 -0.002213 0.011684
7.06674 0.86762 0.61306 0.015691 -0.009375 0.005241
11.26167 6.62567 10.29389 -0.016348 -0.006834 -0.013943
3.74972 2.87188 12.12779 0.001260 -0.004992 0.010088
-----------------------------------------------------------------------------------
total drift: -0.018121 -0.042237 0.013032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4361577506 eV
energy without entropy= -1428.4835609354 energy(sigma->0) = -1428.45195881
d Force = 0.1853000E-03[-0.985E-04, 0.469E-03] d Energy = 0.2139309E-03-0.286E-04
d Force = 0.6145015E+00[ 0.615E+00, 0.614E+00] d Ewald = 0.6145026E+00-0.110E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2172231E-03 (-0.8240142E-02)
number of electron 692.0000052 magnetization
augmentation part 29.5180615 magnetization
free energy = -0.142843637529E+04 energy without entropy= -0.142848374497E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1386185E-03 (-0.1774600E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5182550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
0.9683
free energy = -0.142843651391E+04 energy without entropy= -0.142848398552E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.9133968E-05 (-0.4622514E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5182550 magnetization
free energy = -0.142843650478E+04 energy without entropy= -0.142848395456E+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 -57.1065 2 -55.1908 3 -55.2092 4 -57.1289 5 -55.0489
6 -55.2562 7 -55.2721 8 -55.1578 9 -57.1948 10 -57.2167
11 -55.3103 12 -54.3927 13 -54.2726 14 -55.8268 15 -54.3309
16 -54.4452 17 -55.6375 18 -54.2186 19 -54.3143 20 -55.3608
21 -54.3703 22 -54.2069 23 -57.3817 24 -55.4917 25 -55.4864
26 -57.4238 27 -55.3892 28 -55.4967 29 -55.4634 30 -55.3123
31 -57.3614 32 -57.4066 33 -55.2762 34 -54.0793 35 -54.0324
36 -55.3891 37 -53.8409 38 -54.1028 39 -55.5351 40 -54.1022
41 -54.2669 42 -55.2150 43 -54.2292 44 -54.0866 45 -57.2673
46 -55.2939 47 -55.3725 48 -57.2575 49 -55.2404 50 -55.4447
51 -55.2163 52 -55.1640 53 -56.9061 54 -57.4543 55 -55.3354
56 -54.1654 57 -54.2535 58 -55.6612 59 -54.1410 60 -54.2342
61 -55.9381 62 -54.3432 63 -54.5193 64 -55.3618 65 -54.6298
66 -54.4745 67 -57.1734 68 -55.3493 69 -55.3525 70 -57.2409
71 -55.1947 72 -55.2965 73 -55.3425 74 -55.2732 75 -57.2858
76 -57.1343 77 -55.2719 78 -54.1357 79 -54.1876 80 -55.7133
81 -54.0965 82 -54.1498 83 -56.4135 84 -54.9838 85 -54.9799
86 -56.0014 87 -55.1451 88 -54.5830 89 -57.8292 90 -55.5583
91 -55.5659 92 -57.6772 93 -55.3714 94 -55.3981 95 -55.3822
96 -55.3621 97 -57.3079 98 -57.2483 99 -55.3989 100 -54.4979
101 -54.3819 102 -55.8130 103 -54.2657 104 -54.4771 105 -55.4078
106 -53.7358 107 -53.7991 108 -53.5977 109 -53.9297 110 -53.9948
111 -70.2354 112 -70.5677 113 -70.8674 114 -70.8283 115 -70.6464
116 -70.5311 117 -70.5533 118 -70.6576 119 -71.1444 120 -70.7561
121 -77.2275 122 -75.8009 123 -75.7741 124 -75.8981 125 -75.9568
126 -76.8221 127 -76.0555 128 -76.1470 129 -76.1071 130 -76.1140
131 -77.2696 132 -76.0459 133 -75.8935 134 -75.4896 135 -75.7225
136 -77.1574 137 -75.8054 138 -75.9788 139 -75.9750 140 -75.8439
141 -77.0763 142 -76.6538 143 -76.4021 144 -76.0224 145 -75.9395
146 -37.9142 147 -38.0625 148 -37.5804 149 -37.5922 150 -37.7164
151 -37.7274 152 -37.4440 153 -37.4656 154 -37.7130 155 -37.6122
156 -38.3664 157 -38.1770 158 -37.2422 159 -37.3764 160 -36.9234
161 -37.2439 162 -37.2977 163 -37.3851 164 -37.5379 165 -37.3966
166 -38.2466 167 -38.0826 168 -37.2084 169 -37.6793 170 -37.3721
171 -37.3998 172 -37.5836 173 -37.6885 174 -37.9987 175 -37.8349
176 -38.1361 177 -38.2281 178 -37.2381 179 -37.6392 180 -37.3278
181 -37.1641 182 -37.8380 183 -38.0656 184 -38.1457 185 -37.7060
186 -38.2887 187 -38.3241 188 -37.6616 189 -37.6974 190 -37.5568
191 -37.7777 192 -36.8292 193 -36.9912 194 -37.2912 195 -37.5294
196 -39.8271 197 -36.7659
E-fermi : -0.3393 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9442 2.00000
2 -22.6425 2.00000
3 -22.6337 2.00000
4 -22.5978 2.00000
5 -22.5860 2.00000
6 -22.5367 2.00000
7 -22.5087 2.00000
8 -22.4909 2.00000
9 -22.4196 2.00000
10 -22.3976 2.00000
11 -22.3576 2.00000
12 -22.3510 2.00000
13 -22.3136 2.00000
14 -22.2484 2.00000
15 -22.1838 2.00000
16 -22.0596 2.00000
17 -22.0457 2.00000
18 -21.9336 2.00000
19 -21.8816 2.00000
20 -21.8474 2.00000
21 -21.8416 2.00000
22 -21.8140 2.00000
23 -21.7570 2.00000
24 -21.6986 2.00000
25 -21.4637 2.00000
26 -20.2347 2.00000
27 -19.9148 2.00000
28 -19.8514 2.00000
29 -19.8332 2.00000
30 -19.7362 2.00000
31 -19.6986 2.00000
32 -19.6854 2.00000
33 -19.6638 2.00000
34 -19.6201 2.00000
35 -19.3449 2.00000
36 -18.1202 2.00000
37 -18.0634 2.00000
38 -17.9327 2.00000
39 -17.8974 2.00000
40 -17.7071 2.00000
41 -17.2402 2.00000
42 -17.0947 2.00000
43 -17.0762 2.00000
44 -16.9324 2.00000
45 -16.8610 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 904.81754 904.81754 904.81754
Ewald -3824.50328 24.33213 -3056.43765 -203.50048 2229.51475 1099.37448
Hartree 5974.13371 9603.82262 6466.48250 -327.49053 1133.65281 198.30910
E(xc) -2772.88769 -2774.86367 -2772.71788 1.00647 5.74573 4.84079
Local -10786.75683-18359.66051-12108.40339 558.38588 -3292.71331 -1218.59360
n-local -1260.49624 -1259.18506 -1258.30963 -8.14939 -0.11002 -5.04723
augment 137.00267 139.32666 140.77339 -0.39010 2.31268 0.22347
Kinetic 11610.62378 11707.80289 11667.40681 -18.46096 -79.10553 -75.02216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0663351 -13.6074063 -16.3883182 1.4008811 -0.7028852 4.0848415
in kB -11.9009951 -8.9637259 -10.7956203 0.9228147 -0.4630177 2.6908434
external PRESSURE = -10.5534471 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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0.397E+02 -.226E+02 0.266E+01 -.438E+02 0.259E+02 -.523E+01 0.414E+01 -.335E+01 0.257E+01 -.203E-03 -.399E-03 0.279E-04
-.238E+02 0.311E+02 -.250E+02 0.280E+02 -.344E+02 0.275E+02 -.427E+01 0.329E+01 -.252E+01 0.826E-04 -.274E-03 -.484E-03
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0.325E+02 -.249E+02 0.338E+02 -.328E+02 0.296E+02 -.375E+02 0.285E+00 -.468E+01 0.374E+01 -.646E-03 0.107E-02 0.107E-02
0.405E+02 -.271E+02 0.344E+02 -.449E+02 0.277E+02 -.383E+02 0.441E+01 -.571E+00 0.390E+01 -.329E-03 0.172E-03 0.771E-03
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-.712E+02 -.873E+01 -.122E+02 0.768E+02 0.891E+01 0.139E+02 -.562E+01 -.173E+00 -.166E+01 0.910E-04 0.361E-03 0.491E-03
0.457E+02 -.280E+02 -.238E+02 -.501E+02 0.296E+02 0.274E+02 0.431E+01 -.156E+01 -.358E+01 -.379E-03 -.416E-03 -.324E-03
0.756E+02 -.195E+01 0.884E+01 -.812E+02 0.158E+01 -.105E+02 0.560E+01 0.367E+00 0.166E+01 -.480E-03 -.139E-03 0.142E-02
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0.480E+02 0.326E+02 -.590E+01 -.526E+02 -.362E+02 0.612E+01 0.468E+01 0.362E+01 -.224E+00 -.254E-03 -.236E-03 0.272E-03
0.657E+02 0.178E+02 0.125E+02 -.699E+02 -.199E+02 -.163E+02 0.418E+01 0.217E+01 0.375E+01 0.165E-03 0.923E-04 0.182E-03
0.653E+02 0.127E+02 -.856E+01 -.708E+02 -.129E+02 0.101E+02 0.557E+01 0.245E+00 -.157E+01 -.229E-03 0.187E-03 -.289E-03
-.620E+02 -.323E+02 -.491E+02 0.661E+02 0.340E+02 0.529E+02 -.403E+01 -.168E+01 -.383E+01 -.280E-03 0.346E-03 -.171E-03
-.709E+02 -.855E+01 -.315E+02 0.767E+02 0.830E+01 0.301E+02 -.577E+01 0.258E+00 0.134E+01 -.243E-05 0.155E-03 0.193E-03
0.108E+02 -.692E+01 0.422E+02 -.100E+02 0.721E+01 -.481E+02 -.821E+00 -.290E+00 0.588E+01 -.743E-03 -.261E-03 0.332E-03
0.481E+02 -.335E+02 0.472E+02 -.520E+02 0.364E+02 -.506E+02 0.383E+01 -.280E+01 0.336E+01 0.269E-03 -.303E-03 0.267E-03
-.126E+01 0.143E+02 -.592E+02 0.733E+00 -.140E+02 0.649E+02 0.525E+00 -.254E+00 -.568E+01 0.620E-03 -.257E-03 -.194E-03
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0.556E+02 0.318E+02 0.182E+02 -.604E+02 -.352E+02 -.183E+02 0.486E+01 0.338E+01 0.111E+00 0.418E-03 -.362E-03 -.116E-03
0.414E+02 0.309E+02 0.391E+02 -.446E+02 -.354E+02 -.416E+02 0.323E+01 0.444E+01 0.245E+01 -.199E-03 -.746E-04 -.329E-03
0.476E+02 0.295E+02 0.120E+02 -.535E+02 -.295E+02 -.128E+02 0.589E+01 0.281E-01 0.843E+00 -.316E-03 -.577E-04 -.226E-03
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0.606E+01 -.261E+02 -.578E+02 -.777E+01 0.278E+02 0.630E+02 0.170E+01 -.166E+01 -.520E+01 0.416E-03 -.424E-03 -.388E-03
0.731E+02 0.117E+02 -.214E+00 -.788E+02 -.125E+02 0.136E+01 0.573E+01 0.810E+00 -.115E+01 0.374E-03 -.277E-03 0.240E-03
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-.411E+02 -.185E+02 0.142E+02 0.468E+02 0.196E+02 -.152E+02 -.576E+01 -.112E+01 0.999E+00 0.584E-03 0.137E-03 0.828E-03
-.405E+02 0.212E+02 0.631E+02 0.429E+02 -.225E+02 -.684E+02 -.231E+01 0.132E+01 0.526E+01 -.790E-04 0.463E-03 0.188E-03
0.243E+02 -.177E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.239E+01 -.135E+01 -.523E+01 0.149E-03 0.514E-03 -.571E-03
0.227E+02 0.495E+02 0.548E+02 -.228E+02 -.546E+02 -.578E+02 0.686E-01 0.504E+01 0.301E+01 0.696E-04 0.558E-03 -.318E-03
0.380E+02 0.215E+02 0.611E+02 -.416E+02 -.221E+02 -.657E+02 0.354E+01 0.615E+00 0.463E+01 0.194E-03 0.216E-04 0.172E-03
-.519E+00 -.458E+02 -.370E+02 0.440E+00 0.509E+02 0.400E+02 0.802E-01 -.508E+01 -.294E+01 -.352E-03 -.150E-03 -.266E-03
-.280E+02 -.335E+02 -.464E+02 0.313E+02 0.340E+02 0.512E+02 -.337E+01 -.488E+00 -.475E+01 0.258E-03 -.937E-03 -.464E-03
0.377E+02 -.157E+02 -.443E+02 -.398E+02 0.171E+02 0.497E+02 0.207E+01 -.138E+01 -.535E+01 0.236E-03 -.906E-03 -.791E-03
0.438E+02 -.294E+02 -.180E+02 -.486E+02 0.325E+02 0.184E+02 0.482E+01 -.311E+01 -.440E+00 0.471E-03 -.302E-03 -.358E-03
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0.564E+02 0.260E+01 0.317E+02 -.621E+02 -.446E+01 -.360E+02 0.561E+01 0.185E+01 0.430E+01 0.214E-03 0.618E-03 -.654E-04
0.907E+01 -.179E+02 0.174E+02 -.120E+02 0.198E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 0.598E-03 -.820E-04 0.419E-03
-----------------------------------------------------------------------------------------------
0.887E+01 0.537E+01 0.602E+02 -.181E-12 0.593E-12 -.153E-12 -.889E+01 -.542E+01 -.602E+02 -.426E-02 -.202E-02 -.313E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59032 5.98498 11.81419 0.012543 -0.008765 0.016735
0.29110 6.68056 12.40487 0.001866 -0.009815 0.012288
0.37771 7.95424 11.82539 0.005849 -0.006227 0.004498
12.76557 8.07027 10.79818 0.003567 0.002752 0.001257
1.30509 8.89580 12.25608 -0.003462 -0.003785 -0.002555
2.12423 8.47833 13.29791 -0.001487 -0.000180 -0.000916
2.05130 7.19524 0.45567 -0.001982 -0.003057 -0.000229
1.13794 6.24502 0.01561 -0.001542 -0.003755 0.004747
2.90670 7.16404 1.66920 -0.004379 0.001708 0.003589
3.02410 9.30738 0.73038 0.008731 0.003589 0.010493
3.66717 9.06181 3.09582 -0.009286 -0.008176 0.000128
4.60072 10.08599 3.23755 -0.002766 -0.002708 -0.006543
4.67888 10.80207 4.43272 0.006243 -0.005773 -0.006778
3.81971 10.47143 5.47846 0.007308 0.006374 -0.008129
2.88908 9.43382 5.34417 0.001106 -0.001613 -0.004336
2.81347 8.72954 4.15696 -0.008589 -0.002590 -0.004188
4.46448 12.27340 6.99216 -0.000919 -0.001406 -0.009922
5.85281 12.37154 7.02100 0.003229 0.003095 0.000587
6.43693 0.03188 7.58774 0.003040 0.004364 0.006816
5.62874 1.04343 8.10825 0.002227 0.004512 0.003703
4.23593 0.95228 8.03521 -0.001552 -0.006202 0.003261
3.65923 13.29907 7.47342 -0.003612 -0.005808 -0.001431
7.18422 2.06839 9.80039 0.001209 -0.011281 0.000166
7.30278 3.43784 10.36976 -0.002941 0.003016 0.002585
6.34398 4.25093 9.75743 -0.001055 0.001787 0.002290
5.65857 3.45392 8.71905 0.003374 0.007850 0.001330
6.13610 5.58064 10.10895 0.001622 0.002820 -0.001157
7.00703 6.06340 11.07689 -0.001088 -0.001709 -0.005184
7.98673 5.25850 11.66393 -0.002450 0.005572 0.006934
8.15962 3.91445 11.35513 -0.001422 0.006882 0.003173
8.84008 6.11423 12.51428 0.002088 0.006552 0.000571
7.19867 7.45672 11.55775 -0.005569 -0.004210 -0.000151
9.26247 8.57023 12.48932 -0.001989 -0.002372 -0.000654
10.27238 8.51383 0.05212 0.001653 0.000649 -0.000768
11.26706 9.48167 0.06628 0.000369 0.003107 0.000246
11.23345 10.52869 12.55290 0.013559 0.009869 0.003812
10.19228 10.63030 11.63158 0.006297 0.003166 -0.006788
9.20760 9.64929 11.59286 0.004757 -0.000915 -0.003644
12.59412 11.97162 0.38560 0.005406 0.005261 0.007436
0.46343 12.10001 0.75998 -0.007190 -0.002261 -0.006252
0.78300 12.49640 2.06419 0.006628 -0.003121 -0.009477
13.22432 12.79764 2.95613 0.004195 -0.002221 -0.000552
11.89005 12.77687 2.52767 -0.004636 -0.000827 -0.006762
11.56961 12.35023 1.25578 0.003255 0.001225 -0.010051
12.57200 12.31230 5.24833 -0.007503 -0.001105 -0.006298
12.62022 13.02917 6.52718 -0.003086 -0.000610 0.006835
0.20306 0.47872 6.46339 0.010821 0.009242 -0.000673
0.68930 0.53029 5.04029 0.003737 0.009801 0.008481
0.62007 1.17080 7.59720 -0.002020 -0.002532 -0.001722
13.31833 0.96794 8.74417 0.010126 0.005161 -0.006178
12.15413 0.20486 8.71770 0.001110 0.001687 -0.009838
11.79268 12.89003 7.62971 -0.001124 0.003697 -0.003208
11.45628 0.31339 10.01043 -0.008092 -0.005081 -0.007016
0.04681 1.49451 10.15810 0.011740 -0.002023 -0.007875
11.92423 1.47410 12.16994 0.002176 -0.001248 -0.006003
10.57506 1.48648 12.56820 -0.002671 0.000173 0.003210
10.21275 1.93079 0.43447 -0.000649 -0.001637 0.003691
11.18658 2.39670 1.31945 -0.003716 -0.005923 -0.001674
12.53129 2.36305 0.94501 -0.009690 -0.001593 0.004571
12.90110 1.89162 13.09284 0.010907 0.001351 -0.000862
9.78790 3.38933 3.06775 0.017579 -0.008366 -0.001934
8.84605 4.02687 2.25402 0.001786 -0.001162 -0.003386
7.77214 4.70545 2.83385 -0.004562 0.005541 -0.005100
7.63224 4.75178 4.21830 -0.011562 0.004827 0.004509
8.56996 4.09826 5.02962 0.001992 -0.001537 -0.001229
9.63784 3.41582 4.46187 0.007109 -0.007396 0.008992
5.39567 5.38086 5.37152 -0.011133 0.000582 -0.002660
5.12225 6.52175 6.31774 -0.004876 -0.002004 -0.000745
6.23283 7.37435 6.30873 -0.003346 0.007289 0.005527
7.17576 6.88530 5.28151 -0.012172 0.007259 0.000219
6.38246 8.45181 7.17793 -0.005079 0.005670 0.001264
5.31374 8.65760 8.03801 0.000254 0.004322 -0.001322
4.15884 7.87414 7.99752 -0.000920 0.000534 -0.001049
4.03044 6.77319 7.14828 -0.002870 -0.001423 -0.003855
3.15808 8.49804 8.90757 -0.002670 -0.000569 -0.001566
5.11649 9.75709 9.01152 0.007405 -0.001682 -0.004855
3.05568 10.78950 9.97571 -0.001451 -0.000343 0.004626
1.69368 10.94580 9.69829 -0.010322 0.004417 -0.001325
1.02529 12.11538 10.04840 -0.004892 0.009177 0.001952
1.72963 13.19360 10.59174 0.001689 0.000819 -0.002269
3.05880 12.99651 10.98035 -0.003707 0.005449 0.001322
3.71452 11.79808 10.69954 0.000931 0.013818 0.009032
1.49439 3.64521 10.00595 -0.014742 -0.013614 -0.032770
0.09482 3.06819 10.16336 0.020004 -0.011149 -0.030115
12.56786 3.59112 9.17690 0.002398 0.001682 -0.005053
12.96359 4.29882 8.09345 0.004620 0.002275 0.004728
0.90151 4.52403 7.81260 -0.016164 -0.007017 0.002203
1.85928 4.18137 8.70410 0.000393 0.015544 -0.020109
11.07122 5.85600 7.88554 0.001238 0.007603 0.006544
10.86957 6.98953 6.97887 -0.001646 -0.005595 -0.012082
11.51435 6.71006 5.76485 0.000701 -0.006925 -0.000227
12.29987 5.46321 5.94528 -0.005179 0.005099 0.000575
11.39000 7.54171 4.65467 -0.003983 -0.005384 -0.001175
10.63233 8.68685 4.87672 -0.004490 -0.000313 -0.000029
10.11057 9.01385 6.13039 0.006645 -0.002261 -0.001427
10.18859 8.17202 7.22741 -0.006531 -0.004201 -0.000187
9.33481 10.26317 6.01140 -0.003214 -0.011899 0.009461
10.10029 9.67527 3.90294 0.000194 -0.006431 0.002068
8.61512 11.70068 4.13310 0.009754 0.001122 0.005539
7.81581 11.58964 2.99158 0.004922 -0.012384 0.004088
7.02215 12.66160 2.58400 -0.001931 -0.003124 -0.007858
7.03179 0.37753 3.33063 0.000053 0.006938 -0.008017
7.87630 0.50178 4.43886 -0.003397 0.015733 0.003505
8.66918 12.91094 4.83560 -0.005249 0.002195 -0.000948
5.58263 1.73551 1.93749 0.003686 -0.006128 -0.005235
4.39458 2.46330 2.04495 0.008017 0.001953 -0.002041
3.75097 2.87213 0.87983 -0.010061 0.007674 -0.002712
4.27139 2.54837 13.02629 -0.007534 0.004081 0.018119
5.45519 1.81603 12.94407 -0.008907 0.001251 -0.011282
6.13050 1.41708 0.69304 0.004430 -0.002138 -0.007625
12.04714 6.87832 10.90107 0.006468 0.000616 0.000009
3.40993 8.48182 1.82290 0.002246 -0.004364 -0.002197
6.19262 2.15525 8.78835 0.001186 -0.001580 -0.000069
8.39991 7.45065 12.31035 0.001519 0.001342 0.003436
13.40515 13.01000 4.35390 0.001302 -0.008340 0.015396
12.28148 1.05550 10.85542 -0.002336 -0.002191 -0.009256
6.70508 5.63425 4.86230 0.000926 -0.004965 -0.006248
3.75945 9.66428 9.44636 0.002327 -0.003002 0.003174
12.04145 5.02426 7.28872 -0.004645 0.004347 -0.003912
9.31008 10.58185 4.65023 0.002320 0.004911 0.003939
3.77975 11.10073 6.69689 -0.006082 0.005299 0.017293
12.16538 4.86382 12.06254 -0.006248 -0.001395 -0.001849
12.52611 8.97299 10.00863 -0.006407 -0.006103 -0.004816
3.10580 6.23498 2.43680 0.001860 0.005899 0.005231
3.33196 10.48035 0.58936 -0.000109 -0.003899 -0.002457
12.26490 11.47099 12.53580 0.006052 0.004828 0.008675
7.76185 1.05208 10.14532 0.000671 0.001903 0.006981
4.80039 3.82923 7.93159 0.006973 -0.002396 0.000421
9.76298 5.75604 13.22825 -0.008833 0.006107 0.004053
6.48589 8.42564 11.34212 0.003958 0.004103 0.003787
10.93976 2.77558 2.63052 -0.006992 -0.000903 -0.006795
11.96535 11.27734 5.00694 -0.001094 0.000466 -0.004701
1.51858 1.26798 4.53998 0.004592 -0.004479 -0.005187
10.34459 13.32475 10.25782 -0.000894 0.002231 0.002047
2.25854 3.72349 10.97381 0.017767 0.007331 0.020099
1.23143 1.01236 10.79655 0.005410 -0.008723 -0.000431
4.69601 4.43164 5.08521 0.002376 0.002950 -0.003902
8.17363 7.44143 4.84378 0.002813 -0.002123 -0.003812
2.01899 8.09778 9.11796 -0.010787 0.000336 0.004486
5.92863 10.59875 9.34822 -0.007259 0.000202 0.003245
6.20719 1.45153 3.13867 0.006579 0.003765 0.020946
10.51355 5.64225 8.96090 0.009374 0.000019 -0.008133
13.05131 4.90458 5.16563 -0.003351 -0.001428 -0.003386
8.77954 10.87746 6.91911 -0.004309 0.007391 0.004412
10.24267 9.70057 2.69555 0.003724 0.002851 -0.011960
1.34442 9.90385 11.84980 0.002120 -0.003424 -0.002781
1.04359 5.25938 0.47223 -0.002693 0.003121 -0.000917
5.24119 10.35271 2.39970 0.000333 -0.000194 -0.000562
5.38794 11.62154 4.52796 0.009896 0.012407 0.007674
2.20654 9.22020 6.16705 -0.003707 0.002978 0.002991
2.07186 7.94011 4.03957 -0.008600 -0.004283 -0.001108
6.49457 11.56293 6.67877 -0.002246 -0.000788 -0.000032
7.52050 0.08754 7.67472 0.005715 -0.000233 0.005727
3.61409 1.73811 8.45719 0.002123 0.001683 0.004879
2.58182 13.15632 7.46893 -0.000128 0.003254 -0.000687
5.37534 6.19833 9.63426 0.005670 0.001614 0.002973
8.93812 3.30747 11.81702 0.001507 -0.003768 0.006785
10.29565 7.70992 0.77948 -0.001715 0.001185 0.001584
12.04815 9.43996 0.82370 -0.000271 0.003246 0.004500
10.14726 11.47480 10.94739 0.003006 0.005988 -0.013001
8.40039 9.73511 10.86678 -0.001480 0.000078 -0.010059
1.25992 11.83893 0.06342 0.001528 -0.000564 0.004279
1.82536 12.52652 2.38114 0.015610 0.001261 0.014733
11.09363 13.07082 3.21067 -0.001255 0.001379 0.005194
10.52968 12.28315 0.93944 0.006642 -0.000683 -0.001474
1.48504 1.83178 7.56761 -0.003706 -0.003767 -0.000353
10.93049 12.22144 7.66024 -0.000174 0.002109 0.000656
9.80772 1.11367 11.89252 -0.003361 -0.002302 -0.006574
9.16549 1.89012 0.73202 0.000999 -0.001286 0.003260
13.29042 2.68204 1.66107 -0.000091 -0.004620 -0.000585
0.48788 1.84985 12.83821 0.011213 0.000636 -0.011185
8.98767 4.06153 1.17743 -0.003733 0.001975 -0.000349
7.05785 5.23505 2.20248 -0.009904 0.011369 -0.007849
8.46922 4.15060 6.11610 0.000656 0.002044 0.000323
10.38441 2.91662 5.08124 0.002517 -0.003713 0.002348
7.25705 9.10210 7.18742 -0.004836 -0.002807 -0.000236
3.13501 6.15617 7.12927 -0.006945 0.001309 0.001953
1.11924 10.14576 9.23885 -0.004829 -0.005613 -0.001685
13.42708 12.13990 9.88579 0.003344 0.000338 -0.000900
3.58780 0.32958 11.49371 -0.003624 -0.012373 -0.000745
4.75360 11.67851 10.99306 0.002555 -0.008104 0.003393
13.23774 3.36681 11.17318 -0.013468 0.010292 0.030230
11.51235 3.42299 9.38460 -0.009494 0.003746 -0.003752
1.17126 5.00215 6.87048 0.005352 -0.010855 -0.000083
2.91098 4.39860 8.52259 0.005135 -0.007408 -0.001424
11.82142 7.29776 3.68323 0.001183 -0.004318 0.005072
9.73985 8.41170 8.19170 -0.005837 0.004228 -0.001367
7.79136 10.65159 2.43800 -0.003918 -0.008372 -0.001556
6.36425 12.54909 1.72367 -0.000946 -0.003787 0.000869
7.86739 1.43898 4.99093 0.001181 0.007525 0.005398
9.30492 13.00393 5.71363 0.001709 0.000775 0.007349
4.00958 2.71355 3.03460 0.003177 0.004383 -0.002811
2.83361 3.45752 0.95864 -0.003620 0.000005 -0.001088
5.87011 1.53559 11.97556 -0.003193 -0.003022 0.010398
7.06695 0.86743 0.61312 0.011809 -0.007548 0.005282
11.26159 6.62527 10.29404 -0.011769 -0.005647 -0.010547
3.74932 2.87180 12.12788 0.001985 -0.004997 0.007639
-----------------------------------------------------------------------------------
total drift: -0.024781 -0.045383 0.010751
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4365047784 eV
energy without entropy= -1428.4839545553 energy(sigma->0) = -1428.45232137
d Force = 0.3300045E-03[ 0.248E-03, 0.412E-03] d Energy = 0.3470278E-03-0.170E-04
d Force = 0.8129008E+00[ 0.813E+00, 0.813E+00] d Ewald = 0.8129003E+00 0.412E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000347 1 .order -0.000330 -0.000412 -0.000248
(g-gl).g = 0.205E-02 g.g = 0.203E-02 gl.gl = 0.226E-02
g(Force) = 0.203E-02 g(Stress)= 0.000E+00 ortho =-0.306E-03
gamma = 0.91100
trial = 0.23514
opt step = 0.59278 (harmonic = 0.59278) maximal distance =0.00188593
next E = -1428.436677 (d E = -0.00052)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1456238E-03 (-0.1885299E-01)
number of electron 692.0000052 magnetization
augmentation part 29.5179347 magnetization
free energy = -0.142843636829E+04 energy without entropy= -0.142848370706E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.2974130E-03 (-0.3899359E-03)
number of electron 692.0000052 magnetization
augmentation part 29.5181570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0125
1.0125
free energy = -0.142843666570E+04 energy without entropy= -0.142848416249E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1934852E-04 (-0.1129459E-04)
number of electron 692.0000052 magnetization
augmentation part 29.5182513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
0.9939 1.9865
free energy = -0.142843664635E+04 energy without entropy= -0.142848411355E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) :-0.3086825E-06 (-0.5472238E-05)
number of electron 692.0000052 magnetization
augmentation part 29.5182513 magnetization
free energy = -0.142843664666E+04 energy without entropy= -0.142848415495E+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 -57.1043 2 -55.1896 3 -55.2083 4 -57.1278 5 -55.0480
6 -55.2552 7 -55.2711 8 -55.1560 9 -57.1953 10 -57.2173
11 -55.3117 12 -54.3940 13 -54.2746 14 -55.8284 15 -54.3326
16 -54.4467 17 -55.6373 18 -54.2181 19 -54.3137 20 -55.3599
21 -54.3698 22 -54.2062 23 -57.3799 24 -55.4907 25 -55.4856
26 -57.4229 27 -55.3891 28 -55.4963 29 -55.4633 30 -55.3125
31 -57.3609 32 -57.4055 33 -55.2763 34 -54.0799 35 -54.0326
36 -55.3886 37 -53.8412 38 -54.1033 39 -55.5354 40 -54.1020
41 -54.2670 42 -55.2151 43 -54.2307 44 -54.0881 45 -57.2669
46 -55.2936 47 -55.3719 48 -57.2569 49 -55.2397 50 -55.4444
51 -55.2160 52 -55.1637 53 -56.9068 54 -57.4557 55 -55.3358
56 -54.1661 57 -54.2545 58 -55.6618 59 -54.1417 60 -54.2348
61 -55.9383 62 -54.3439 63 -54.5202 64 -55.3625 65 -54.6300
66 -54.4748 67 -57.1728 68 -55.3490 69 -55.3523 70 -57.2416
71 -55.1952 72 -55.2962 73 -55.3423 74 -55.2731 75 -57.2840
76 -57.1337 77 -55.2703 78 -54.1344 79 -54.1863 80 -55.7121
81 -54.0952 82 -54.1485 83 -56.4153 84 -54.9852 85 -54.9800
86 -56.0012 87 -55.1449 88 -54.5827 89 -57.8302 90 -55.5595
91 -55.5668 92 -57.6769 93 -55.3727 94 -55.3997 95 -55.3828
96 -55.3631 97 -57.3074 98 -57.2487 99 -55.3998 100 -54.4986
101 -54.3829 102 -55.8144 103 -54.2654 104 -54.4771 105 -55.4110
106 -53.7384 107 -53.8012 108 -53.6007 109 -53.9320 110 -53.9978
111 -70.2327 112 -70.5686 113 -70.8642 114 -70.8277 115 -70.6454
116 -70.5326 117 -70.5532 118 -70.6555 119 -71.1451 120 -70.7559
121 -77.2279 122 -75.7978 123 -75.7752 124 -75.8987 125 -75.9592
126 -76.8169 127 -76.0566 128 -76.1491 129 -76.1064 130 -76.1121
131 -77.2667 132 -76.0471 133 -75.8927 134 -75.4910 135 -75.7229
136 -77.1567 137 -75.8037 138 -75.9813 139 -75.9728 140 -75.8450
141 -77.0788 142 -76.6532 143 -76.4001 144 -76.0232 145 -75.9383
146 -37.9166 147 -38.0628 148 -37.5818 149 -37.5947 150 -37.7176
151 -37.7303 152 -37.4440 153 -37.4638 154 -37.7108 155 -37.6119
156 -38.3653 157 -38.1735 158 -37.2426 159 -37.3755 160 -36.9218
161 -37.2424 162 -37.2986 163 -37.3846 164 -37.5386 165 -37.3988
166 -38.2468 167 -38.0860 168 -37.2066 169 -37.6789 170 -37.3717
171 -37.3986 172 -37.5799 173 -37.6868 174 -37.9987 175 -37.8353
176 -38.1365 177 -38.2254 178 -37.2370 179 -37.6388 180 -37.3286
181 -37.1645 182 -37.8372 183 -38.0658 184 -38.1469 185 -37.7069
186 -38.2886 187 -38.3234 188 -37.6631 189 -37.6976 190 -37.5559
191 -37.7773 192 -36.8267 193 -36.9954 194 -37.2924 195 -37.5290
196 -39.8224 197 -36.7675
E-fermi : -0.3395 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9422 2.00000
2 -22.6410 2.00000
3 -22.6328 2.00000
4 -22.5937 2.00000
5 -22.5887 2.00000
6 -22.5363 2.00000
7 -22.5128 2.00000
8 -22.4909 2.00000
9 -22.4164 2.00000
10 -22.3983 2.00000
11 -22.3587 2.00000
12 -22.3538 2.00000
13 -22.3138 2.00000
14 -22.2433 2.00000
15 -22.1817 2.00000
16 -22.0647 2.00000
17 -22.0446 2.00000
18 -21.9322 2.00000
19 -21.8822 2.00000
20 -21.8507 2.00000
21 -21.8427 2.00000
22 -21.8138 2.00000
23 -21.7591 2.00000
24 -21.6978 2.00000
25 -21.4624 2.00000
26 -20.2348 2.00000
27 -19.9137 2.00000
28 -19.8515 2.00000
29 -19.8322 2.00000
30 -19.7366 2.00000
31 -19.6988 2.00000
32 -19.6882 2.00000
33 -19.6638 2.00000
34 -19.6198 2.00000
35 -19.3415 2.00000
36 -18.1206 2.00000
37 -18.0617 2.00000
38 -17.9321 2.00000
39 -17.8972 2.00000
40 -17.7064 2.00000
41 -17.2417 2.00000
42 -17.0942 2.00000
43 -17.0755 2.00000
44 -16.9332 2.00000
45 -16.8610 2.00000
46 -16.8050 2.00000
47 -16.7259 2.00000
48 -16.6496 2.00000
49 -16.5510 2.00000
50 -16.3490 2.00000
51 -15.9784 2.00000
52 -15.9119 2.00000
53 -15.8202 2.00000
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55 -15.5779 2.00000
56 -15.3208 2.00000
57 -15.2309 2.00000
58 -15.2121 2.00000
59 -15.0339 2.00000
60 -14.9624 2.00000
61 -14.9458 2.00000
62 -14.7378 2.00000
63 -14.7056 2.00000
64 -14.6792 2.00000
65 -14.3812 2.00000
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67 -14.2552 2.00000
68 -14.1809 2.00000
69 -14.1540 2.00000
70 -14.1317 2.00000
71 -14.0425 2.00000
72 -13.9924 2.00000
73 -13.9453 2.00000
74 -13.9301 2.00000
75 -13.8828 2.00000
76 -13.8245 2.00000
77 -13.6662 2.00000
78 -13.5888 2.00000
79 -13.4458 2.00000
80 -13.3350 2.00000
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82 -12.8754 2.00000
83 -12.8414 2.00000
84 -12.7489 2.00000
85 -12.6158 2.00000
86 -12.5250 2.00000
87 -12.5126 2.00000
88 -12.4576 2.00000
89 -12.4013 2.00000
90 -12.2400 2.00000
91 -12.1286 2.00000
92 -11.9574 2.00000
93 -11.9292 2.00000
94 -11.6982 2.00000
95 -11.6684 2.00000
96 -11.5737 2.00000
97 -11.4172 2.00000
98 -11.4036 2.00000
99 -11.2736 2.00000
100 -11.1707 2.00000
101 -11.1292 2.00000
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103 -10.9982 2.00000
104 -10.9537 2.00000
105 -10.9332 2.00000
106 -10.8560 2.00000
107 -10.7926 2.00000
108 -10.6441 2.00000
109 -10.6076 2.00000
110 -10.5240 2.00000
111 -10.5002 2.00000
112 -10.4843 2.00000
113 -10.3749 2.00000
114 -10.3328 2.00000
115 -10.2912 2.00000
116 -10.2269 2.00000
117 -10.2182 2.00000
118 -10.1583 2.00000
119 -10.1361 2.00000
120 -10.0578 2.00000
121 -10.0059 2.00000
122 -9.9607 2.00000
123 -9.8734 2.00000
124 -9.7526 2.00000
125 -9.6670 2.00000
126 -9.5273 2.00000
127 -9.4240 2.00000
128 -9.3729 2.00000
129 -9.2807 2.00000
130 -9.1726 2.00000
131 -9.1325 2.00000
132 -9.0720 2.00000
133 -9.0557 2.00000
134 -8.9977 2.00000
135 -8.9067 2.00000
136 -8.8131 2.00000
137 -8.7732 2.00000
138 -8.7555 2.00000
139 -8.7402 2.00000
140 -8.6610 2.00000
141 -8.6508 2.00000
142 -8.4225 2.00000
143 -8.3574 2.00000
144 -8.3011 2.00000
145 -8.2376 2.00000
146 -8.0947 2.00000
147 -8.0610 2.00000
148 -8.0380 2.00000
149 -7.9692 2.00000
150 -7.8650 2.00000
151 -7.8188 2.00000
152 -7.8023 2.00000
153 -7.7541 2.00000
154 -7.7444 2.00000
155 -7.6709 2.00000
156 -7.6288 2.00000
157 -7.5847 2.00000
158 -7.5295 2.00000
159 -7.4859 2.00000
160 -7.3818 2.00000
161 -7.3444 2.00000
162 -7.3005 2.00000
163 -7.2548 2.00000
164 -7.1687 2.00000
165 -7.1508 2.00000
166 -7.1124 2.00000
167 -7.0965 2.00000
168 -7.0750 2.00000
169 -7.0698 2.00000
170 -7.0567 2.00000
171 -7.0061 2.00000
172 -6.9856 2.00000
173 -6.9725 2.00000
174 -6.9604 2.00000
175 -6.9201 2.00000
176 -6.8886 2.00000
177 -6.8683 2.00000
178 -6.8460 2.00000
179 -6.8097 2.00000
180 -6.7756 2.00000
181 -6.7653 2.00000
182 -6.7509 2.00000
183 -6.7006 2.00000
184 -6.6930 2.00000
185 -6.6418 2.00000
186 -6.6383 2.00000
187 -6.6149 2.00000
188 -6.5909 2.00000
189 -6.5404 2.00000
190 -6.5275 2.00000
191 -6.4738 2.00000
192 -6.4319 2.00000
193 -6.4122 2.00000
194 -6.3896 2.00000
195 -6.3530 2.00000
196 -6.3332 2.00000
197 -6.3291 2.00000
198 -6.3102 2.00000
199 -6.2906 2.00000
200 -6.2455 2.00000
201 -6.2269 2.00000
202 -6.1825 2.00000
203 -6.1479 2.00000
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206 -6.0783 2.00000
207 -6.0634 2.00000
208 -6.0529 2.00000
209 -6.0057 2.00000
210 -5.9860 2.00000
211 -5.9613 2.00000
212 -5.9493 2.00000
213 -5.9047 2.00000
214 -5.8967 2.00000
215 -5.8720 2.00000
216 -5.8599 2.00000
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218 -5.8196 2.00000
219 -5.8087 2.00000
220 -5.7781 2.00000
221 -5.7515 2.00000
222 -5.7247 2.00000
223 -5.7084 2.00000
224 -5.6639 2.00000
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230 -5.5042 2.00000
231 -5.4874 2.00000
232 -5.4705 2.00000
233 -5.4664 2.00000
234 -5.4158 2.00000
235 -5.4054 2.00000
236 -5.3514 2.00000
237 -5.3256 2.00000
238 -5.3066 2.00000
239 -5.2778 2.00000
240 -5.2595 2.00000
241 -5.2367 2.00000
242 -5.2082 2.00000
243 -5.1891 2.00000
244 -5.1577 2.00000
245 -5.1337 2.00000
246 -5.1247 2.00000
247 -5.0728 2.00000
248 -5.0538 2.00000
249 -5.0461 2.00000
250 -5.0291 2.00000
251 -5.0090 2.00000
252 -4.9619 2.00000
253 -4.9283 2.00000
254 -4.9174 2.00000
255 -4.8868 2.00000
256 -4.8675 2.00000
257 -4.8025 2.00000
258 -4.7908 2.00000
259 -4.7705 2.00000
260 -4.7371 2.00000
261 -4.7226 2.00000
262 -4.6836 2.00000
263 -4.6454 2.00000
264 -4.5955 2.00000
265 -4.5794 2.00000
266 -4.5132 2.00000
267 -4.4426 2.00000
268 -4.3533 2.00000
269 -4.2898 2.00000
270 -4.2690 2.00000
271 -4.2474 2.00000
272 -4.1028 2.00000
273 -4.0979 2.00000
274 -4.0616 2.00000
275 -4.0349 2.00000
276 -3.9477 2.00000
277 -3.9443 2.00000
278 -3.8214 2.00000
279 -3.7686 2.00000
280 -3.6550 2.00000
281 -3.5609 2.00000
282 -3.5222 2.00000
283 -3.4097 2.00000
284 -3.3988 2.00000
285 -3.3715 2.00000
286 -3.3522 2.00000
287 -3.2147 2.00000
288 -3.0893 2.00000
289 -3.0172 2.00000
290 -2.9394 2.00000
291 -2.8868 2.00000
292 -2.8574 2.00000
293 -2.8281 2.00000
294 -2.8230 2.00000
295 -2.8025 2.00000
296 -2.7677 2.00000
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298 -2.7068 2.00000
299 -2.6978 2.00000
300 -2.6322 2.00000
301 -2.5893 2.00000
302 -2.5799 2.00000
303 -2.5523 2.00000
304 -2.5140 2.00000
305 -2.4672 2.00000
306 -2.4458 2.00000
307 -2.4248 2.00000
308 -2.3404 2.00000
309 -2.3272 2.00000
310 -2.3250 2.00000
311 -2.3058 2.00000
312 -2.2738 2.00000
313 -2.2536 2.00000
314 -2.2389 2.00000
315 -2.1885 2.00000
316 -2.1720 2.00000
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318 -2.0293 2.00000
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321 -1.8528 2.00000
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323 -1.8020 2.00000
324 -1.7670 2.00000
325 -1.7588 2.00000
326 -1.7454 2.00000
327 -1.7296 2.00000
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331 -1.5930 2.00000
332 -1.5174 2.00000
333 -1.5027 2.00000
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335 -1.4430 2.00000
336 -1.4238 2.00000
337 -1.4024 2.00000
338 -1.3639 2.00000
339 -1.3429 2.00000
340 -1.2740 2.00000
341 -1.1607 2.00000
342 -0.8506 2.00180
343 -0.6763 2.03850
344 -0.6035 2.06848
345 -0.5006 1.98268
346 -0.4764 1.90855
347 0.5342 -0.00000
348 0.6327 -0.00000
349 0.8310 -0.00000
350 0.8921 -0.00000
351 1.0734 -0.00000
352 1.1982 -0.00000
353 1.6498 -0.00000
354 1.6713 -0.00000
355 1.8206 -0.00000
356 1.8438 -0.00000
357 1.8960 -0.00000
358 1.9581 -0.00000
359 1.9761 -0.00000
360 2.1606 -0.00000
361 2.2231 -0.00000
362 2.7323 -0.00000
363 2.9672 -0.00000
364 3.0666 -0.00000
365 3.0775 -0.00000
366 3.1292 -0.00000
367 3.2177 -0.00000
368 3.2418 -0.00000
369 3.2752 -0.00000
370 3.3562 -0.00000
371 3.3681 -0.00000
372 3.4139 -0.00000
373 3.4380 -0.00000
374 3.5267 -0.00000
375 3.5993 -0.00000
376 3.6045 -0.00000
377 3.6443 -0.00000
378 3.6716 -0.00000
379 3.7458 -0.00000
380 3.8353 -0.00000
381 3.8688 -0.00000
382 4.0483 -0.00000
383 4.1215 -0.00000
384 4.2313 -0.00000
385 4.4559 -0.00000
386 4.6130 -0.00000
387 4.6484 -0.00000
388 4.6769 -0.00000
389 4.7054 -0.00000
390 4.7249 -0.00000
391 4.7832 -0.00000
392 4.8123 -0.00000
393 4.8541 -0.00000
394 4.8781 -0.00000
395 4.9266 -0.00000
396 4.9949 0.00000
397 5.0143 0.00000
398 5.0387 0.00000
399 5.0621 0.00000
400 5.0871 0.00000
401 5.1091 0.00000
402 5.1517 0.00000
403 5.1607 0.00000
404 5.1910 0.00000
405 5.2788 0.00000
406 5.3083 0.00000
407 5.4385 0.00000
408 5.4855 0.00000
409 5.5351 0.00000
410 5.5980 0.00000
411 5.6726 0.00000
412 5.7399 0.00000
413 5.7756 0.00000
414 5.8702 0.00000
415 5.9498 0.00000
416 6.0186 0.00000
417 6.0583 0.00000
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419 6.2129 0.00000
420 6.2440 0.00000
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430 6.7407 0.00000
431 6.7671 0.00000
432 6.7889 0.00000
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437 6.9480 0.00000
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441 7.0739 0.00000
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443 7.1459 0.00000
444 7.2026 0.00000
445 7.2116 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.396 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.449 -0.026 -0.314 -0.105 -0.003 -0.070
-4.357 2.233 0.284 0.049 0.241 0.067 0.002 0.046
-0.449 0.284 1.884 -0.202 0.247 0.204 -0.039 0.035
-0.026 0.049 -0.202 1.396 0.206 -0.040 0.118 0.027
-0.314 0.241 0.247 0.206 1.533 0.035 0.027 0.131
-0.105 0.067 0.204 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3824.83819 23.14152 -3056.14891 -203.30240 2228.30038 1101.11677
Hartree 5973.73519 9602.93830 6466.53773 -327.62355 1133.30990 199.11932
E(xc) -2772.87632 -2774.85506 -2772.70330 1.00786 5.74245 4.84421
Local -10785.98637-18357.59827-12108.81191 558.38595 -3291.33135 -1220.95481
n-local -1260.48091 -1259.17357 -1258.28895 -8.15240 -0.10545 -5.05057
augment 137.00020 139.32796 140.77736 -0.39164 2.31348 0.21908
Kinetic 11610.49463 11707.83112 11667.25542 -18.46804 -79.01425 -75.11823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1342365 -13.5704555 -16.5650284 1.4557746 -0.7848554 4.1757638
in kB -11.9457244 -8.9393850 -10.9120263 0.9589751 -0.5170147 2.7507375
external PRESSURE = -10.5990452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.484E+02 -.132E+02 -.764E+02 0.520E+02 0.143E+02 0.786E+02 -.357E+01 -.114E+01 -.224E+01 0.522E-03 -.310E-02 0.304E-02
-.552E+02 0.701E+02 -.962E+02 0.558E+02 -.708E+02 0.968E+02 -.529E+00 0.654E+00 -.577E+00 0.451E-03 -.652E-03 0.178E-02
-.512E+02 -.245E+02 -.193E+02 0.518E+02 0.256E+02 0.191E+02 -.611E+00 -.106E+01 0.212E+00 0.827E-04 0.139E-03 0.875E-03
-.290E+02 -.237E+01 -.329E+01 0.326E+02 0.320E+01 0.593E+01 -.358E+01 -.845E+00 -.263E+01 0.191E-02 0.604E-03 0.235E-02
-.534E+02 -.749E+02 -.587E+01 0.536E+02 0.783E+02 0.419E+01 -.168E+00 -.340E+01 0.169E+01 -.159E-02 0.341E-03 0.359E-03
-.587E+02 -.730E+01 0.132E+01 0.582E+02 0.777E+01 -.245E+01 0.544E+00 -.472E+00 0.114E+01 -.106E-02 0.880E-04 0.167E-02
-.394E+02 0.109E+03 -.434E+02 0.390E+02 -.110E+03 0.431E+02 0.445E+00 0.109E+01 0.271E+00 -.154E-02 -.213E-03 0.165E-02
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-.949E+01 0.690E+02 0.272E+02 0.695E+01 -.698E+02 -.307E+02 0.252E+01 0.791E+00 0.345E+01 0.869E-04 -.135E-03 0.340E-02
-.440E+02 0.232E+02 0.212E+02 0.411E+02 -.251E+02 -.241E+02 0.291E+01 0.195E+01 0.285E+01 -.882E-03 -.316E-02 0.265E-02
-.334E+02 0.224E+02 0.787E+01 0.347E+02 -.199E+02 -.232E+01 -.131E+01 -.254E+01 -.554E+01 -.130E-02 -.139E-02 -.780E-03
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0.361E+02 -.353E+01 0.102E+03 -.362E+02 0.286E+00 -.108E+03 0.101E+00 0.326E+01 0.673E+01 -.169E-02 -.110E-02 -.150E-02
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0.623E+02 -.839E+02 0.130E+02 -.637E+02 0.848E+02 -.122E+02 0.143E+01 -.856E+00 -.721E+00 -.122E-02 0.328E-03 0.296E-04
0.910E+02 -.599E+02 0.639E+02 -.930E+02 0.599E+02 -.639E+02 0.201E+01 -.698E-01 0.531E-01 -.124E-02 0.316E-03 -.200E-03
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0.299E+02 0.531E+02 -.665E+02 -.295E+02 -.544E+02 0.664E+02 -.389E+00 0.126E+01 0.122E+00 0.670E-03 0.843E-03 0.104E-02
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0.789E+02 -.567E+02 -.594E+02 -.748E+02 0.622E+02 0.602E+02 -.421E+01 -.549E+01 -.793E+00 0.298E-03 -.220E-03 -.690E-03
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0.131E+03 -.898E+01 -.170E+02 -.133E+03 0.922E+01 0.167E+02 0.214E+01 -.239E+00 0.309E+00 0.378E-02 0.295E-03 -.458E-02
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0.486E+02 0.301E+02 0.876E+01 -.495E+02 -.304E+02 -.777E+01 0.845E+00 0.289E+00 -.982E+00 0.788E-03 0.542E-03 -.914E-03
-.512E+02 -.608E+02 0.581E+02 0.518E+02 0.618E+02 -.577E+02 -.614E+00 -.979E+00 -.460E+00 0.408E-03 0.357E-03 -.551E-03
-.403E+02 -.473E+02 0.119E+02 0.396E+02 0.480E+02 -.784E+01 0.760E+00 -.690E+00 -.408E+01 0.126E-02 0.147E-03 -.187E-02
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0.114E+03 0.440E+02 0.807E+02 -.115E+03 -.447E+02 -.810E+02 0.904E+00 0.691E+00 0.317E+00 0.538E-03 0.870E-03 0.111E-02
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0.290E+01 -.252E+02 -.158E+02 -.892E+01 0.287E+02 0.182E+02 0.604E+01 -.345E+01 -.236E+01 0.436E-02 -.123E-02 -.987E-04
0.355E+02 -.367E+02 0.104E+03 -.359E+02 0.372E+02 -.107E+03 0.434E+00 -.532E+00 0.265E+01 0.236E-02 0.458E-03 -.133E-03
0.962E+02 -.614E+02 0.128E+03 -.970E+02 0.623E+02 -.129E+03 0.885E+00 -.926E+00 0.111E+01 -.705E-03 0.199E-02 0.741E-03
0.308E+02 0.413E+02 0.480E+02 -.271E+02 -.453E+02 -.509E+02 -.367E+01 0.392E+01 0.300E+01 -.990E-03 0.986E-03 0.787E-03
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-.744E+02 0.546E+02 -.956E+02 0.753E+02 -.554E+02 0.968E+02 -.957E+00 0.786E+00 -.115E+01 0.213E-02 -.178E-05 0.115E-04
0.560E+02 -.209E+01 0.405E+02 -.577E+02 0.477E+01 -.377E+02 0.167E+01 -.269E+01 -.281E+01 -.217E-02 0.241E-03 -.195E-02
0.826E+02 0.501E+02 0.431E+02 -.838E+02 -.507E+02 -.427E+02 0.111E+01 0.562E+00 -.394E+00 -.173E-02 0.682E-04 -.229E-02
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0.388E+02 -.116E+02 0.210E+02 -.412E+02 0.134E+02 -.179E+02 0.242E+01 -.176E+01 -.307E+01 -.419E-02 -.145E-02 -.528E-03
-.117E+03 -.445E+02 -.385E+01 0.120E+03 0.466E+02 0.377E+01 -.267E+01 -.211E+01 0.706E-01 -.968E-03 0.212E-03 -.767E-03
-.798E+02 0.195E+02 -.183E+02 0.809E+02 -.193E+02 0.179E+02 -.108E+01 -.252E+00 0.348E+00 -.144E-02 0.158E-03 -.549E-03
0.575E+02 0.927E+02 0.404E+00 -.581E+02 -.935E+02 -.114E+01 0.569E+00 0.758E+00 0.729E+00 -.148E-02 0.118E-03 -.125E-02
0.139E+03 0.964E+02 0.382E+02 -.142E+03 -.982E+02 -.384E+02 0.240E+01 0.177E+01 0.194E+00 -.909E-03 0.126E-03 -.204E-02
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0.770E+02 0.650E+02 0.549E+02 -.788E+02 -.667E+02 -.564E+02 0.177E+01 0.162E+01 0.149E+01 -.144E-02 0.924E-04 0.781E-03
0.709E+02 0.619E+02 0.168E+02 -.730E+02 -.627E+02 -.171E+02 0.210E+01 0.806E+00 0.347E+00 -.157E-02 0.619E-03 0.160E-02
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-.104E+03 0.528E+02 0.792E+02 0.104E+03 -.535E+02 -.799E+02 -.513E+00 0.735E+00 0.716E+00 0.311E-03 -.379E-03 -.107E-04
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0.241E+02 -.376E+02 -.134E+03 -.257E+02 0.385E+02 0.137E+03 0.160E+01 -.891E+00 -.268E+01 -.650E-03 0.293E-03 -.295E-04
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0.398E+02 -.333E+02 0.617E+02 -.429E+02 0.382E+02 -.641E+02 0.317E+01 -.492E+01 0.234E+01 0.813E-03 -.421E-03 0.942E-03
0.652E+02 0.825E+02 0.156E+03 -.658E+02 -.841E+02 -.157E+03 0.612E+00 0.162E+01 0.113E+01 -.148E-04 -.236E-02 -.655E-03
0.833E+02 0.476E+02 0.160E+03 -.843E+02 -.484E+02 -.162E+03 0.100E+01 0.828E+00 0.173E+01 0.589E-03 -.305E-02 -.718E-03
0.183E+02 0.152E+02 0.298E+02 -.140E+02 -.208E+02 -.285E+02 -.428E+01 0.552E+01 -.134E+01 0.125E-02 0.163E-03 0.152E-02
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0.628E+02 -.316E+01 0.323E+02 -.668E+02 0.507E+01 -.388E+02 0.409E+01 -.193E+01 0.646E+01 0.532E-03 0.929E-03 0.304E-02
0.112E+03 -.473E+02 -.867E+02 -.114E+03 0.483E+02 0.886E+02 0.189E+01 -.996E+00 -.191E+01 -.515E-02 0.424E-02 0.320E-02
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-----------------------------------------------------------------------------------------------
0.891E+01 0.545E+01 0.601E+02 0.979E-12 -.242E-12 0.133E-11 -.893E+01 -.546E+01 -.601E+02 0.224E-02 -.293E-01 0.248E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59062 5.98462 11.81478 -0.006448 -0.016668 0.006978
0.29108 6.68001 12.40522 -0.000736 0.000981 0.004213
0.37777 7.95372 11.82546 0.007120 -0.006356 0.004843
12.76586 8.06995 10.79826 -0.004788 -0.016480 0.005579
1.30504 8.89532 12.25588 -0.001969 -0.011849 0.005667
2.12371 8.47789 13.29816 0.008235 0.005261 0.005107
2.05089 7.19496 0.45617 -0.001136 -0.001875 -0.002115
1.13755 6.24461 0.01583 0.015583 0.002107 0.016778
2.90678 7.16394 1.66973 -0.016632 0.003182 -0.015221
3.02411 9.30706 0.73058 -0.003449 -0.014750 -0.003797
3.66711 9.06192 3.09569 -0.017816 -0.017444 0.007085
4.60078 10.08573 3.23751 0.001610 0.006777 -0.002557
4.67902 10.80205 4.43266 -0.003694 -0.016537 -0.005959
3.81931 10.47145 5.47826 0.020368 0.020189 -0.004270
2.88869 9.43404 5.34401 -0.000777 -0.010558 -0.012054
2.81311 8.72944 4.15669 0.001531 0.012637 0.003924
4.46441 12.27342 6.99234 0.000102 0.010402 -0.008031
5.85272 12.37160 7.02135 0.006875 0.005106 -0.000820
6.43713 0.03194 7.58797 0.002985 0.002575 0.009691
5.62898 1.04338 8.10878 0.005019 0.010179 0.000889
4.23616 0.95258 8.03552 -0.006585 -0.006130 0.004718
3.65935 13.29942 7.47367 0.000917 -0.010664 -0.003135
7.18427 2.06855 9.80103 -0.012888 0.009148 -0.012768
7.30263 3.43802 10.37020 0.001888 0.005302 0.005264
6.34406 4.25093 9.75741 0.000592 0.019742 0.012675
5.65874 3.45438 8.71895 0.026777 -0.014607 0.017675
6.13636 5.58083 10.10906 0.001294 -0.000558 -0.004174
7.00719 6.06374 11.07705 0.001788 -0.004254 -0.002597
7.98690 5.25907 11.66458 -0.012234 -0.014040 -0.006893
8.15943 3.91474 11.35561 0.006481 0.009836 0.010792
8.83985 6.11458 12.51502 0.005561 0.010181 -0.000037
7.19887 7.45703 11.55802 -0.015894 -0.003123 -0.005806
9.26268 8.57051 12.48901 -0.009600 -0.005038 0.000868
10.27224 8.51438 0.05203 0.019198 0.012826 -0.001731
11.26722 9.48252 0.06556 -0.009572 -0.020483 0.012607
11.23394 10.52890 12.55185 0.013328 0.017179 0.006438
10.19273 10.63026 11.63061 -0.004809 0.002416 -0.014977
9.20770 9.64934 11.59221 0.009242 0.003911 -0.005278
12.59512 11.97179 0.38493 -0.010157 -0.004274 -0.004342
0.46423 12.09976 0.75935 -0.004020 0.002667 0.003472
0.78376 12.49596 2.06371 0.001362 0.001188 -0.006290
13.22501 12.79751 2.95562 -0.000928 -0.007725 -0.003229
11.89057 12.77658 2.52703 0.001171 0.002862 -0.000578
11.57044 12.35024 1.25500 0.004150 0.002994 -0.003810
12.57232 12.31227 5.24790 -0.002345 0.011989 -0.004493
12.62036 13.02944 6.52668 -0.007416 -0.006424 0.007576
0.20318 0.47883 6.46294 0.012654 0.009255 -0.000808
0.68981 0.53012 5.03997 0.001456 0.009198 0.006709
0.62029 1.17077 7.59676 -0.006612 -0.004045 0.004747
13.31853 0.96807 8.74390 0.008065 0.000832 -0.010399
12.15431 0.20499 8.71717 -0.005225 0.003114 0.003746
11.79271 12.89012 7.62918 0.011888 0.013986 -0.000740
11.45628 0.31376 10.01041 -0.000513 -0.011364 -0.029594
0.04679 1.49450 10.15797 0.019339 -0.004561 -0.012565
11.92423 1.47395 12.16986 -0.004405 0.004031 0.003000
10.57490 1.48649 12.56855 0.007846 -0.004822 -0.012017
10.21306 1.93075 0.43482 -0.005395 -0.002905 0.006322
11.18705 2.39643 1.31991 -0.016240 -0.002597 0.001255
12.53153 2.36278 0.94502 -0.005697 0.000793 0.012006
12.90111 1.89158 13.09281 0.014775 -0.003060 -0.011832
9.78803 3.38937 3.06832 0.019103 -0.011715 0.004171
8.84628 4.02680 2.25473 -0.006790 0.006466 -0.026799
7.77190 4.70554 2.83389 -0.002378 0.006414 -0.009433
7.63179 4.75218 4.21830 -0.014276 0.000179 0.003980
8.56928 4.09870 5.02998 0.007377 -0.004539 -0.010105
9.63743 3.41610 4.46247 0.002098 -0.003520 0.008452
5.39497 5.38121 5.37143 -0.017198 -0.008544 -0.006218
5.12145 6.52192 6.31765 -0.001319 0.000841 0.001784
6.23200 7.37447 6.30872 0.003449 0.011617 0.007157
7.17504 6.88542 5.28143 -0.021282 0.005087 0.004467
6.38186 8.45196 7.17811 -0.003570 -0.000277 -0.005342
5.31314 8.65787 8.03810 0.006152 -0.001387 -0.005598
4.15826 7.87449 7.99767 0.000256 -0.011357 -0.009581
4.02984 6.77345 7.14838 -0.011476 -0.004756 -0.000965
3.15766 8.49804 8.90771 -0.002864 0.003232 0.002025
5.11629 9.75705 9.01152 -0.008009 -0.006469 -0.001812
3.05540 10.78933 9.97587 -0.002502 0.004656 0.005293
1.69337 10.94590 9.69828 -0.002609 0.000992 -0.000192
1.02522 12.11565 10.04833 -0.006225 0.000359 -0.000244
1.72975 13.19352 10.59168 -0.000403 0.006002 -0.001471
3.05872 12.99623 10.98066 -0.004523 0.007038 0.000730
3.71432 11.79790 10.69993 -0.001668 0.004188 0.003471
1.49413 3.64531 10.00558 0.001877 -0.012151 -0.035418
0.09480 3.06817 10.16251 0.017868 -0.011708 0.000104
12.56787 3.59101 9.17659 -0.004278 0.002589 -0.005717
12.96375 4.29858 8.09330 0.008582 0.009204 -0.007866
0.90182 4.52381 7.81168 -0.033209 -0.014047 0.012644
1.85920 4.18098 8.70338 0.001774 0.019421 -0.014610
11.07106 5.85565 7.88567 -0.001550 0.007523 0.015802
10.86924 6.98891 6.97888 -0.001696 0.009662 -0.022484
11.51421 6.70956 5.76464 -0.008634 -0.001228 0.013692
12.29957 5.46297 5.94547 0.010141 -0.007911 -0.016465
11.38976 7.54133 4.65468 -0.006121 0.003179 -0.005666
10.63198 8.68667 4.87660 0.002142 -0.008099 0.003982
10.11017 9.01344 6.13028 0.011889 0.003703 -0.011260
10.18845 8.17187 7.22719 -0.003581 -0.024275 0.010245
9.33500 10.26295 6.01124 -0.009953 -0.006894 0.007095
10.10046 9.67546 3.90324 -0.007641 0.002506 -0.027143
8.61484 11.70116 4.13346 0.017534 -0.003129 0.007006
7.81569 11.58984 2.99196 0.006767 -0.014065 0.007350
7.02227 12.66183 2.58449 -0.012042 0.000866 -0.017429
7.03182 0.37797 3.33080 0.009872 -0.001107 -0.004775
7.87657 0.50184 4.43900 -0.016248 0.031644 -0.000565
8.66923 12.91132 4.83609 -0.001965 -0.003091 0.000171
5.58282 1.73606 1.93799 0.009025 -0.014097 -0.037043
4.39468 2.46370 2.04515 0.003150 0.005952 0.002044
3.75046 2.87242 0.87997 0.020045 -0.009324 -0.009245
4.27118 2.54845 13.02616 -0.006507 0.000103 0.040843
5.45508 1.81563 12.94415 -0.020343 0.010041 -0.008736
6.13061 1.41681 0.69301 -0.003348 0.005495 0.010772
12.04726 6.87785 10.90131 0.007704 -0.000556 0.000932
3.40992 8.48165 1.82294 0.007529 -0.002080 0.003291
6.19296 2.15539 8.78856 -0.003235 0.002122 -0.000134
8.39987 7.45090 12.31058 0.006069 0.010921 0.005211
13.40566 13.00969 4.35343 0.005271 -0.001762 0.017160
12.28139 1.05546 10.85528 0.006835 0.004450 -0.004448
6.70417 5.63440 4.86187 0.007358 0.004762 -0.000310
3.75915 9.66415 9.44645 0.001563 0.001686 0.006112
12.04143 5.02396 7.28867 -0.011140 0.007441 0.004266
9.30996 10.58246 4.65016 0.017812 -0.019017 0.014353
3.77953 11.10116 6.69685 -0.010202 -0.007633 0.008633
12.16523 4.86351 12.06342 -0.000896 0.005623 -0.005961
12.52611 8.97232 10.00867 -0.005688 0.005315 -0.010310
3.10582 6.23477 2.43697 0.006453 -0.000734 0.015472
3.33226 10.47961 0.58866 0.003451 0.012609 0.002521
12.26542 11.47109 12.53478 0.011279 0.011603 0.017761
7.76165 1.05253 10.14588 0.015401 -0.023330 0.015678
4.80114 3.82953 7.93145 -0.015812 0.006569 -0.018169
9.76254 5.75671 13.22939 -0.005177 0.002509 0.003301
6.48577 8.42582 11.34240 0.008305 0.002141 0.004234
10.93985 2.77518 2.63129 -0.005247 -0.000742 -0.015366
11.96554 11.27765 5.00647 -0.009416 -0.014946 -0.005105
1.51924 1.26781 4.53995 0.004031 -0.003666 -0.007556
10.34461 13.32526 10.25751 -0.009620 -0.002147 0.005933
2.25877 3.72372 10.97326 0.004384 0.005678 0.010620
1.23183 1.01242 10.79619 -0.003602 -0.003649 0.000107
4.69513 4.43204 5.08511 0.004996 0.002189 -0.002483
8.17287 7.44162 4.84400 0.009468 -0.001634 -0.006500
2.01860 8.09782 9.11837 -0.012347 -0.001677 0.002344
5.92827 10.59850 9.34836 0.003992 0.010822 0.006373
6.20790 1.45230 3.13872 0.002667 0.005815 0.027635
10.51354 5.64247 8.96144 0.016034 -0.002556 -0.023097
13.05113 4.90417 5.16567 -0.011944 0.006942 0.006540
8.77987 10.87689 6.91911 -0.009692 0.015163 0.012497
10.24279 9.70083 2.69558 0.003419 0.000755 0.007626
1.34459 9.90296 11.84926 0.002703 0.004731 -0.005193
1.04379 5.25921 0.47263 -0.005829 -0.004084 0.000407
5.24125 10.35226 2.39961 0.001296 0.000026 -0.000615
5.38850 11.62100 4.52803 0.010990 0.015567 0.008457
2.20639 9.22027 6.16700 -0.005112 0.003215 0.003315
2.07145 7.94031 4.03925 -0.011718 -0.008694 -0.001661
6.49459 11.56310 6.67923 -0.001797 -0.003173 -0.001307
7.52085 0.08738 7.67537 0.000032 -0.000702 0.003819
3.61420 1.73850 8.45770 0.006602 -0.003071 0.002005
2.58203 13.15652 7.46919 -0.002923 0.004426 -0.000652
5.37573 6.19859 9.63408 0.007294 0.000606 0.004475
8.93804 3.30761 11.81791 -0.006755 0.001332 0.001070
10.29586 7.71054 0.77953 -0.002599 0.003869 0.000156
12.04836 9.44064 0.82302 -0.002072 0.004322 0.002746
10.14790 11.47423 10.94558 0.002839 0.004175 -0.008981
8.40056 9.73493 10.86575 0.003042 -0.000215 -0.004755
1.26085 11.83917 0.06310 0.006006 -0.004021 -0.001728
1.82605 12.52621 2.38099 0.015214 0.000510 0.013159
11.09434 13.07087 3.21032 0.000439 -0.000953 0.000123
10.53060 12.28378 0.93862 0.003864 -0.002623 -0.003787
1.48532 1.83139 7.56720 0.000890 0.000087 -0.000679
10.93092 12.22163 7.65986 -0.009801 -0.005171 0.000288
9.80783 1.11344 11.89236 -0.001566 0.000895 0.001080
9.16575 1.88936 0.73227 0.002776 0.001570 0.005285
13.29096 2.68113 1.66110 -0.000784 -0.003400 -0.001454
0.48794 1.84975 12.83776 0.007132 0.001357 -0.008317
8.98800 4.06163 1.17776 -0.004604 0.000400 0.012679
7.05764 5.23518 2.20202 -0.002949 0.005858 -0.002355
8.46836 4.15104 6.11641 0.000307 0.002192 0.001272
10.38366 2.91705 5.08220 0.004928 -0.005526 0.003949
7.25665 9.10205 7.18749 -0.006257 -0.003488 0.000232
3.13421 6.15628 7.12933 -0.000390 0.006504 0.002970
1.11910 10.14562 9.23900 -0.005958 -0.003426 -0.001691
13.42703 12.13989 9.88585 0.001761 0.002867 -0.001132
3.58755 0.32898 11.49441 -0.001521 -0.008578 0.000372
4.75318 11.67784 10.99370 0.005936 -0.007169 0.004418
13.23772 3.36698 11.17267 -0.011537 0.007754 0.021899
11.51217 3.42346 9.38447 -0.004370 0.003466 -0.004436
1.17115 5.00127 6.86930 0.007647 -0.008034 -0.003515
2.91070 4.39839 8.52166 0.010618 -0.008547 0.000368
11.82139 7.29773 3.68323 0.001389 -0.004931 0.005282
9.73981 8.41100 8.19175 -0.005174 0.006714 -0.004434
7.79102 10.65140 2.43889 -0.003615 -0.004627 -0.001520
6.36439 12.54904 1.72415 -0.001098 -0.002580 0.001024
7.86725 1.43932 4.99058 0.003334 0.007469 0.007889
9.30471 13.00473 5.71443 0.000503 -0.002429 0.002960
4.01006 2.71420 3.03525 0.005169 0.002441 -0.013152
2.83343 3.45762 0.95911 -0.013074 0.005766 -0.001822
5.86960 1.53504 11.97559 -0.001772 -0.003775 0.008904
7.06727 0.86713 0.61320 0.005216 -0.004315 0.005477
11.26146 6.62466 10.29427 -0.004087 -0.003449 -0.004892
3.74871 2.87167 12.12801 0.003321 -0.005052 0.004032
-----------------------------------------------------------------------------------
total drift: -0.022003 -0.042571 0.016451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4366466618 eV
energy without entropy= -1428.4841549499 energy(sigma->0) = -1428.45248276
d Force = 0.1031925E-03[-0.171E-03, 0.378E-03] d Energy = 0.1418833E-03-0.387E-04
d Force = 0.1236790E+01[ 0.124E+01, 0.124E+01] d Ewald = 0.1236790E+01 0.179E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2115288E-04 (-0.1828955E-02)
number of electron 692.0000052 magnetization
augmentation part 29.5182205 magnetization
free energy = -0.142843662520E+04 energy without entropy= -0.142848415456E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.2941353E-04 (-0.3806989E-04)
number of electron 692.0000052 magnetization
augmentation part 29.5182108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
0.9582
free energy = -0.142843665461E+04 energy without entropy= -0.142848415780E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) : 0.2642912E-05 (-0.9210834E-06)
number of electron 692.0000052 magnetization
augmentation part 29.5182108 magnetization
free energy = -0.142843665197E+04 energy without entropy= -0.142848416333E+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 -57.1047 2 -55.1898 3 -55.2083 4 -57.1280 5 -55.0482
6 -55.2553 7 -55.2712 8 -55.1565 9 -57.1950 10 -57.2173
11 -55.3116 12 -54.3939 13 -54.2742 14 -55.8281 15 -54.3324
16 -54.4465 17 -55.6374 18 -54.2183 19 -54.3138 20 -55.3602
21 -54.3699 22 -54.2064 23 -57.3805 24 -55.4908 25 -55.4856
26 -57.4231 27 -55.3889 28 -55.4963 29 -55.4632 30 -55.3122
31 -57.3608 32 -57.4056 33 -55.2763 34 -54.0796 35 -54.0326
36 -55.3891 37 -53.8410 38 -54.1030 39 -55.5358 40 -54.1023
41 -54.2672 42 -55.2153 43 -54.2304 44 -54.0879 45 -57.2673
46 -55.2939 47 -55.3723 48 -57.2572 49 -55.2401 50 -55.4447
51 -55.2162 52 -55.1640 53 -56.9068 54 -57.4552 55 -55.3359
56 -54.1661 57 -54.2544 58 -55.6619 59 -54.1417 60 -54.2349
61 -55.9385 62 -54.3437 63 -54.5199 64 -55.3623 65 -54.6300
66 -54.4746 67 -57.1729 68 -55.3490 69 -55.3522 70 -57.2416
71 -55.1948 72 -55.2962 73 -55.3421 74 -55.2728 75 -57.2841
76 -57.1335 77 -55.2703 78 -54.1344 79 -54.1864 80 -55.7121
81 -54.0952 82 -54.1486 83 -56.4147 84 -54.9849 85 -54.9800
86 -56.0014 87 -55.1449 88 -54.5828 89 -57.8298 90 -55.5592
91 -55.5667 92 -57.6771 93 -55.3724 94 -55.3992 95 -55.3828
96 -55.3629 97 -57.3080 98 -57.2488 99 -55.3994 100 -54.4985
101 -54.3827 102 -55.8140 103 -54.2655 104 -54.4771 105 -55.4098
106 -53.7375 107 -53.8006 108 -53.5995 109 -53.9313 110 -53.9966
111 -70.2330 112 -70.5686 113 -70.8652 114 -70.8278 115 -70.6460
116 -70.5324 117 -70.5534 118 -70.6559 119 -71.1449 120 -70.7563
121 -77.2277 122 -75.7991 123 -75.7741 124 -75.8990 125 -75.9579
126 -76.8199 127 -76.0559 128 -76.1483 129 -76.1067 130 -76.1127
131 -77.2680 132 -76.0467 133 -75.8935 134 -75.4903 135 -75.7227
136 -77.1566 137 -75.8046 138 -75.9799 139 -75.9737 140 -75.8441
141 -77.0786 142 -76.6537 143 -76.4008 144 -76.0228 145 -75.9386
146 -37.9161 147 -38.0617 148 -37.5819 149 -37.5943 150 -37.7176
151 -37.7295 152 -37.4441 153 -37.4640 154 -37.7111 155 -37.6120
156 -38.3655 157 -38.1745 158 -37.2432 159 -37.3763 160 -36.9216
161 -37.2424 162 -37.2973 163 -37.3843 164 -37.5398 165 -37.3992
166 -38.2464 167 -38.0852 168 -37.2076 169 -37.6795 170 -37.3720
171 -37.3992 172 -37.5818 173 -37.6873 174 -37.9982 175 -37.8352
176 -38.1368 177 -38.2256 178 -37.2368 179 -37.6385 180 -37.3281
181 -37.1640 182 -37.8383 183 -38.0660 184 -38.1457 185 -37.7065
186 -38.2888 187 -38.3239 188 -37.6634 189 -37.6981 190 -37.5558
191 -37.7771 192 -36.8275 193 -36.9939 194 -37.2924 195 -37.5292
196 -39.8234 197 -36.7670
E-fermi : -0.3396 XC(G=0): -7.3936 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9430 2.00000
2 -22.6413 2.00000
3 -22.6331 2.00000
4 -22.5953 2.00000
5 -22.5877 2.00000
6 -22.5364 2.00000
7 -22.5118 2.00000
8 -22.4910 2.00000
9 -22.4176 2.00000
10 -22.3982 2.00000
11 -22.3582 2.00000
12 -22.3530 2.00000
13 -22.3135 2.00000
14 -22.2458 2.00000
15 -22.1821 2.00000
16 -22.0629 2.00000
17 -22.0449 2.00000
18 -21.9327 2.00000
19 -21.8822 2.00000
20 -21.8497 2.00000
21 -21.8421 2.00000
22 -21.8139 2.00000
23 -21.7584 2.00000
24 -21.6978 2.00000
25 -21.4627 2.00000
26 -20.2349 2.00000
27 -19.9139 2.00000
28 -19.8514 2.00000
29 -19.8327 2.00000
30 -19.7366 2.00000
31 -19.6989 2.00000
32 -19.6876 2.00000
33 -19.6637 2.00000
34 -19.6197 2.00000
35 -19.3422 2.00000
36 -18.1206 2.00000
37 -18.0621 2.00000
38 -17.9324 2.00000
39 -17.8971 2.00000
40 -17.7065 2.00000
41 -17.2413 2.00000
42 -17.0943 2.00000
43 -17.0757 2.00000
44 -16.9330 2.00000
45 -16.8612 2.00000
46 -16.8051 2.00000
47 -16.7259 2.00000
48 -16.6498 2.00000
49 -16.5512 2.00000
50 -16.3493 2.00000
51 -15.9781 2.00000
52 -15.9120 2.00000
53 -15.8202 2.00000
54 -15.7111 2.00000
55 -15.5781 2.00000
56 -15.3209 2.00000
57 -15.2310 2.00000
58 -15.2124 2.00000
59 -15.0339 2.00000
60 -14.9624 2.00000
61 -14.9459 2.00000
62 -14.7378 2.00000
63 -14.7055 2.00000
64 -14.6794 2.00000
65 -14.3813 2.00000
66 -14.2915 2.00000
67 -14.2555 2.00000
68 -14.1811 2.00000
69 -14.1540 2.00000
70 -14.1316 2.00000
71 -14.0426 2.00000
72 -13.9925 2.00000
73 -13.9454 2.00000
74 -13.9298 2.00000
75 -13.8831 2.00000
76 -13.8247 2.00000
77 -13.6663 2.00000
78 -13.5887 2.00000
79 -13.4460 2.00000
80 -13.3349 2.00000
81 -12.9972 2.00000
82 -12.8755 2.00000
83 -12.8412 2.00000
84 -12.7488 2.00000
85 -12.6160 2.00000
86 -12.5250 2.00000
87 -12.5125 2.00000
88 -12.4575 2.00000
89 -12.4015 2.00000
90 -12.2403 2.00000
91 -12.1290 2.00000
92 -11.9578 2.00000
93 -11.9294 2.00000
94 -11.6982 2.00000
95 -11.6684 2.00000
96 -11.5740 2.00000
97 -11.4173 2.00000
98 -11.4038 2.00000
99 -11.2733 2.00000
100 -11.1709 2.00000
101 -11.1295 2.00000
102 -11.0253 2.00000
103 -10.9983 2.00000
104 -10.9536 2.00000
105 -10.9333 2.00000
106 -10.8561 2.00000
107 -10.7928 2.00000
108 -10.6442 2.00000
109 -10.6078 2.00000
110 -10.5241 2.00000
111 -10.5004 2.00000
112 -10.4846 2.00000
113 -10.3750 2.00000
114 -10.3328 2.00000
115 -10.2911 2.00000
116 -10.2269 2.00000
117 -10.2182 2.00000
118 -10.1583 2.00000
119 -10.1361 2.00000
120 -10.0579 2.00000
121 -10.0059 2.00000
122 -9.9609 2.00000
123 -9.8734 2.00000
124 -9.7525 2.00000
125 -9.6672 2.00000
126 -9.5274 2.00000
127 -9.4240 2.00000
128 -9.3730 2.00000
129 -9.2809 2.00000
130 -9.1728 2.00000
131 -9.1324 2.00000
132 -9.0721 2.00000
133 -9.0557 2.00000
134 -8.9976 2.00000
135 -8.9066 2.00000
136 -8.8131 2.00000
137 -8.7731 2.00000
138 -8.7554 2.00000
139 -8.7406 2.00000
140 -8.6608 2.00000
141 -8.6508 2.00000
142 -8.4227 2.00000
143 -8.3574 2.00000
144 -8.3011 2.00000
145 -8.2378 2.00000
146 -8.0948 2.00000
147 -8.0612 2.00000
148 -8.0380 2.00000
149 -7.9692 2.00000
150 -7.8649 2.00000
151 -7.8188 2.00000
152 -7.8024 2.00000
153 -7.7541 2.00000
154 -7.7445 2.00000
155 -7.6710 2.00000
156 -7.6288 2.00000
157 -7.5849 2.00000
158 -7.5295 2.00000
159 -7.4859 2.00000
160 -7.3817 2.00000
161 -7.3442 2.00000
162 -7.3004 2.00000
163 -7.2547 2.00000
164 -7.1688 2.00000
165 -7.1509 2.00000
166 -7.1124 2.00000
167 -7.0967 2.00000
168 -7.0751 2.00000
169 -7.0701 2.00000
170 -7.0570 2.00000
171 -7.0061 2.00000
172 -6.9855 2.00000
173 -6.9726 2.00000
174 -6.9604 2.00000
175 -6.9201 2.00000
176 -6.8887 2.00000
177 -6.8683 2.00000
178 -6.8460 2.00000
179 -6.8097 2.00000
180 -6.7756 2.00000
181 -6.7652 2.00000
182 -6.7509 2.00000
183 -6.7007 2.00000
184 -6.6929 2.00000
185 -6.6417 2.00000
186 -6.6384 2.00000
187 -6.6149 2.00000
188 -6.5909 2.00000
189 -6.5404 2.00000
190 -6.5275 2.00000
191 -6.4738 2.00000
192 -6.4319 2.00000
193 -6.4124 2.00000
194 -6.3897 2.00000
195 -6.3531 2.00000
196 -6.3333 2.00000
197 -6.3291 2.00000
198 -6.3103 2.00000
199 -6.2907 2.00000
200 -6.2456 2.00000
201 -6.2269 2.00000
202 -6.1826 2.00000
203 -6.1479 2.00000
204 -6.1339 2.00000
205 -6.1028 2.00000
206 -6.0783 2.00000
207 -6.0633 2.00000
208 -6.0527 2.00000
209 -6.0058 2.00000
210 -5.9861 2.00000
211 -5.9612 2.00000
212 -5.9493 2.00000
213 -5.9047 2.00000
214 -5.8967 2.00000
215 -5.8720 2.00000
216 -5.8600 2.00000
217 -5.8451 2.00000
218 -5.8194 2.00000
219 -5.8087 2.00000
220 -5.7780 2.00000
221 -5.7516 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3824.73358 23.51324 -3056.23923 -203.36429 2228.67937 1100.57318
Hartree 5973.84534 9603.22213 6466.54761 -327.58181 1133.42330 198.84922
E(xc) -2772.87920 -2774.85678 -2772.70742 1.00740 5.74350 4.84293
Local -10786.20986-18358.24495-12108.71625 558.38906 -3291.77401 -1220.19346
n-local -1260.48639 -1259.17870 -1258.29771 -8.15009 -0.10789 -5.04882
augment 137.00111 139.32777 140.77603 -0.39133 2.31300 0.22047
Kinetic 11610.53849 11707.83172 11667.30279 -18.46833 -79.04512 -75.08403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1065570 -13.5680254 -16.5166344 1.4406098 -0.7678379 4.1594988
in kB -11.9274909 -8.9377842 -10.8801472 0.9489855 -0.5058046 2.7400231
external PRESSURE = -10.5818074 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.337E+02 -.270E+02 0.652E+02 0.352E+02 0.295E+02 -.703E+02 -.151E+01 -.248E+01 0.516E+01 0.774E-04 -.467E-03 -.302E-03
-.411E+02 -.185E+02 0.142E+02 0.468E+02 0.196E+02 -.152E+02 -.576E+01 -.112E+01 0.100E+01 -.329E-03 -.158E-03 -.414E-03
-.405E+02 0.212E+02 0.631E+02 0.429E+02 -.225E+02 -.684E+02 -.231E+01 0.132E+01 0.526E+01 0.922E-05 -.166E-03 -.512E-04
0.243E+02 -.176E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.239E+01 -.135E+01 -.523E+01 -.615E-04 -.207E-03 0.170E-03
0.227E+02 0.495E+02 0.548E+02 -.228E+02 -.546E+02 -.578E+02 0.693E-01 0.504E+01 0.300E+01 -.596E-04 -.234E-03 0.242E-03
0.380E+02 0.215E+02 0.611E+02 -.416E+02 -.221E+02 -.657E+02 0.354E+01 0.616E+00 0.463E+01 -.638E-04 -.144E-04 0.350E-04
-.509E+00 -.458E+02 -.370E+02 0.429E+00 0.509E+02 0.399E+02 0.820E-01 -.508E+01 -.294E+01 0.196E-03 -.530E-05 0.313E-04
-.280E+02 -.335E+02 -.464E+02 0.313E+02 0.340E+02 0.512E+02 -.336E+01 -.490E+00 -.475E+01 -.134E-03 0.378E-03 0.146E-03
0.377E+02 -.157E+02 -.443E+02 -.398E+02 0.171E+02 0.496E+02 0.207E+01 -.138E+01 -.534E+01 -.915E-04 0.417E-03 0.342E-03
0.438E+02 -.294E+02 -.180E+02 -.486E+02 0.325E+02 0.184E+02 0.482E+01 -.311E+01 -.442E+00 -.226E-03 0.110E-03 0.163E-03
-.142E+02 0.262E+02 0.245E+02 0.164E+02 -.277E+02 -.296E+02 -.219E+01 0.153E+01 0.507E+01 -.168E-04 -.296E-03 -.220E-03
-.400E+02 0.360E+02 0.207E+02 0.449E+02 -.389E+02 -.212E+02 -.495E+01 0.292E+01 0.487E+00 0.268E-03 -.183E-03 -.954E-04
0.564E+02 0.261E+01 0.317E+02 -.620E+02 -.446E+01 -.360E+02 0.561E+01 0.185E+01 0.430E+01 -.867E-04 -.282E-03 0.219E-04
0.907E+01 -.179E+02 0.174E+02 -.120E+02 0.198E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 -.331E-03 0.450E-04 -.111E-03
-----------------------------------------------------------------------------------------------
0.890E+01 0.541E+01 0.601E+02 -.711E-13 -.158E-11 -.120E-11 -.892E+01 -.545E+01 -.601E+02 -.214E-02 0.260E-03 -.419E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59053 5.98473 11.81460 -0.000665 -0.014048 0.009789
0.29109 6.68018 12.40511 0.000235 -0.002665 0.006647
0.37775 7.95388 11.82544 0.006747 -0.006967 0.004661
12.76577 8.07005 10.79824 -0.002111 -0.011237 0.004196
1.30506 8.89547 12.25594 -0.002307 -0.009328 0.003001
2.12387 8.47802 13.29808 0.005081 0.003347 0.003378
2.05102 7.19505 0.45602 -0.001527 -0.002515 -0.001213
1.13768 6.24474 0.01576 0.010264 0.000261 0.013309
2.90675 7.16397 1.66957 -0.012993 0.002791 -0.009485
3.02411 9.30716 0.73051 0.000135 -0.009480 0.000063
3.66713 9.06189 3.09573 -0.015280 -0.014581 0.004899
4.60076 10.08581 3.23752 0.000274 0.003754 -0.003608
4.67898 10.80205 4.43268 -0.000670 -0.013298 -0.006208
3.81944 10.47144 5.47832 0.016169 0.016222 -0.005382
2.88881 9.43397 5.34406 -0.000452 -0.007605 -0.009993
2.81323 8.72947 4.15677 -0.001673 0.008188 0.001449
4.46443 12.27342 6.99228 -0.000364 0.006906 -0.008477
5.85275 12.37158 7.02124 0.005652 0.004776 -0.000128
6.43707 0.03192 7.58789 0.002983 0.003063 0.008961
5.62891 1.04340 8.10861 0.003851 0.008701 0.001844
4.23609 0.95249 8.03542 -0.004703 -0.006053 0.004310
3.65931 13.29931 7.47359 -0.000250 -0.009176 -0.002447
7.18425 2.06850 9.80083 -0.008607 0.003605 -0.008454
7.30267 3.43797 10.37006 0.000461 0.004802 0.004876
6.34403 4.25093 9.75742 0.000156 0.014300 0.009504
5.65869 3.45423 8.71898 0.020433 -0.007398 0.012820
6.13628 5.58077 10.10902 0.001512 0.000560 -0.003238
7.00714 6.06363 11.07700 0.001063 -0.003355 -0.003292
7.98685 5.25889 11.66438 -0.009114 -0.007763 -0.002350
8.15949 3.91465 11.35546 0.003946 0.009096 0.008686
8.83992 6.11447 12.51479 0.004338 0.009257 0.000556
7.19881 7.45694 11.55793 -0.012761 -0.003167 -0.003920
9.26262 8.57042 12.48911 -0.007064 -0.003988 -0.000043
10.27228 8.51421 0.05206 0.013693 0.009332 -0.001504
11.26717 9.48226 0.06578 -0.005939 -0.013164 0.008800
11.23379 10.52884 12.55218 0.012903 0.014257 0.004868
10.19259 10.63028 11.63091 -0.001098 0.002604 -0.012995
9.20767 9.64933 11.59241 0.008075 0.001968 -0.004809
12.59481 11.97174 0.38514 -0.004852 -0.001084 -0.000954
0.46398 12.09984 0.75955 -0.005481 0.000610 0.000273
0.78352 12.49609 2.06386 0.002572 -0.000300 -0.007281
13.22480 12.79755 2.95578 0.001049 -0.006158 -0.002608
11.89041 12.77667 2.52723 -0.000110 0.001662 -0.002262
11.57018 12.35024 1.25524 0.003242 0.002572 -0.006335
12.57222 12.31228 5.24803 -0.003620 0.008087 -0.005350
12.62031 13.02936 6.52683 -0.005989 -0.004508 0.007070
0.20314 0.47879 6.46308 0.012172 0.009333 -0.001167
0.68965 0.53018 5.04007 0.002597 0.009099 0.006750
0.62022 1.17078 7.59689 -0.005116 -0.003747 0.002576
13.31847 0.96803 8.74398 0.008775 0.002116 -0.009241
12.15426 0.20495 8.71733 -0.003125 0.002736 -0.000658
11.79270 12.89009 7.62935 0.007863 0.010824 -0.001726
11.45628 0.31365 10.01041 -0.003022 -0.009208 -0.023041
0.04680 1.49451 10.15801 0.017362 -0.004087 -0.011218
11.92423 1.47400 12.16988 -0.002509 0.002272 0.000064
10.57495 1.48649 12.56844 0.004809 -0.003336 -0.007179
10.21297 1.93076 0.43471 -0.003742 -0.002564 0.005757
11.18690 2.39652 1.31976 -0.012488 -0.004125 0.000370
12.53145 2.36286 0.94502 -0.006864 -0.000220 0.009354
12.90111 1.89159 13.09282 0.013399 -0.001780 -0.008507
9.78799 3.38935 3.06815 0.019028 -0.010922 0.002651
8.84620 4.02682 2.25451 -0.004082 0.004128 -0.019610
7.77197 4.70551 2.83388 -0.003294 0.006300 -0.008218
7.63193 4.75206 4.21830 -0.013191 0.001735 0.004102
8.56949 4.09856 5.02987 0.005475 -0.003575 -0.007711
9.63756 3.41601 4.46228 0.003572 -0.004628 0.008561
5.39519 5.38110 5.37146 -0.015499 -0.004887 -0.005282
5.12170 6.52187 6.31768 -0.002695 -0.000016 0.000611
6.23226 7.37443 6.30872 0.000706 0.010466 0.006586
7.17527 6.88538 5.28145 -0.018849 0.006267 0.003440
6.38205 8.45191 7.17805 -0.004079 0.001687 -0.003299
5.31333 8.65778 8.03807 0.003738 0.000471 -0.003945
4.15844 7.87438 7.99762 -0.000533 -0.007640 -0.007073
4.03002 6.77337 7.14835 -0.008403 -0.003446 -0.002321
3.15779 8.49804 8.90767 -0.002621 0.002370 0.001253
5.11635 9.75706 9.01152 -0.003683 -0.005254 -0.002640
3.05549 10.78939 9.97582 -0.002522 0.003289 0.005147
1.69347 10.94587 9.69828 -0.004982 0.001977 -0.000524
1.02524 12.11557 10.04835 -0.005905 0.003260 0.000404
1.72971 13.19355 10.59170 0.000460 0.004173 -0.001760
3.05875 12.99632 10.98056 -0.004517 0.006409 0.001198
3.71438 11.79796 10.69981 -0.000883 0.006818 0.005552
1.49421 3.64528 10.00569 -0.002810 -0.012464 -0.034619
0.09481 3.06818 10.16278 0.018567 -0.011631 -0.008788
12.56787 3.59104 9.17668 -0.002401 0.002293 -0.005668
12.96370 4.29865 8.09335 0.007593 0.006984 -0.004222
0.90172 4.52388 7.81197 -0.027916 -0.012053 0.008894
1.85923 4.18110 8.70360 0.001404 0.017937 -0.016415
11.07111 5.85576 7.88563 -0.000778 0.007648 0.013450
10.86934 6.98910 6.97888 -0.001801 0.004776 -0.019373
11.51426 6.70972 5.76471 -0.005938 -0.003115 0.009399
12.29966 5.46305 5.94541 0.005424 -0.003660 -0.011376
11.38983 7.54145 4.65467 -0.005729 0.000350 -0.004102
10.63209 8.68673 4.87664 0.000032 -0.005897 0.002598
10.11030 9.01357 6.13032 0.010143 0.001658 -0.008366
10.18849 8.17192 7.22726 -0.004766 -0.018464 0.006979
9.33494 10.26302 6.01129 -0.007613 -0.008468 0.008305
10.10041 9.67540 3.90315 -0.005097 -0.000021 -0.018506
8.61493 11.70101 4.13335 0.015192 -0.001636 0.006902
7.81573 11.58978 2.99184 0.005893 -0.013827 0.006070
7.02223 12.66176 2.58433 -0.009041 -0.000692 -0.014817
7.03181 0.37783 3.33075 0.007397 0.001202 -0.005083
7.87649 0.50182 4.43896 -0.012149 0.026798 0.000927
8.66922 12.91120 4.83594 -0.002854 -0.001361 0.000084
5.58276 1.73589 1.93783 0.007726 -0.011409 -0.027114
4.39465 2.46358 2.04509 0.004249 0.005124 0.000443
3.75062 2.87233 0.87993 0.010478 -0.004049 -0.006748
4.27125 2.54842 13.02620 -0.006880 0.001204 0.033916
5.45511 1.81576 12.94412 -0.016815 0.006827 -0.009575
6.13057 1.41690 0.69302 -0.001016 0.002966 0.005127
12.04722 6.87800 10.90123 0.007579 -0.001231 0.001296
3.40992 8.48170 1.82293 0.005991 -0.003448 0.001944
6.19285 2.15535 8.78850 -0.001158 0.001378 0.000421
8.39988 7.45082 12.31051 0.004673 0.008609 0.005088
13.40550 13.00979 4.35358 0.004940 -0.003960 0.015396
12.28142 1.05547 10.85532 0.003914 0.002338 -0.006098
6.70445 5.63435 4.86201 0.003602 0.001627 -0.002607
3.75925 9.66419 9.44642 0.001042 -0.000273 0.005330
12.04144 5.02406 7.28869 -0.009175 0.005891 0.001827
9.31000 10.58227 4.65018 0.012591 -0.010568 0.010945
3.77960 11.10103 6.69687 -0.009202 -0.002737 0.010508
12.16528 4.86361 12.06314 -0.002945 0.001738 -0.002546
12.52611 8.97253 10.00866 -0.006204 0.000341 -0.008569
3.10581 6.23483 2.43692 0.005129 0.000547 0.012907
3.33217 10.47984 0.58888 0.002595 0.005415 -0.000415
12.26526 11.47106 12.53510 0.011673 0.010400 0.011222
7.76171 1.05239 10.14570 0.010747 -0.014846 0.014204
4.80090 3.82944 7.93150 -0.007505 0.004451 -0.012760
9.76267 5.75650 13.22903 -0.006461 0.005127 0.006296
6.48581 8.42576 11.34231 0.006366 0.003855 0.004483
10.93982 2.77530 2.63105 -0.005190 -0.001837 -0.011010
11.96548 11.27756 5.00662 -0.006198 -0.009351 -0.005983
1.51903 1.26786 4.53996 0.005548 -0.003917 -0.007116
10.34460 13.32510 10.25761 -0.006102 0.000489 0.003938
2.25870 3.72365 10.97343 0.008585 0.006557 0.012147
1.23170 1.01240 10.79630 -0.000140 -0.004605 -0.000874
4.69541 4.43191 5.08514 0.001818 0.002629 -0.002903
8.17311 7.44156 4.84393 0.005003 -0.001798 -0.004653
2.01872 8.09781 9.11824 -0.014031 -0.001290 0.004097
5.92838 10.59858 9.34832 0.000216 0.007602 0.006022
6.20768 1.45206 3.13870 0.005204 0.007761 0.026176
10.51355 5.64240 8.96128 0.013842 -0.001281 -0.017475
13.05119 4.90430 5.16565 -0.009344 0.003581 0.003455
8.77977 10.87707 6.91911 -0.007137 0.011069 0.009734
10.24275 9.70075 2.69557 0.003558 0.001818 0.002299
1.34454 9.90324 11.84943 0.002561 0.002138 -0.004518
1.04373 5.25927 0.47250 -0.004880 -0.002156 0.000154
5.24123 10.35240 2.39964 0.000937 -0.000132 -0.000506
5.38832 11.62117 4.52801 0.010581 0.014394 0.008223
2.20644 9.22025 6.16702 -0.004612 0.003143 0.003113
2.07158 7.94025 4.03935 -0.010823 -0.007356 -0.001510
6.49459 11.56305 6.67909 -0.001941 -0.002446 -0.000900
7.52074 0.08743 7.67517 0.001846 -0.000585 0.004425
3.61416 1.73838 8.45754 0.005221 -0.001628 0.002897
2.58196 13.15646 7.46911 -0.002073 0.004051 -0.000643
5.37560 6.19851 9.63414 0.006823 0.000944 0.004008
8.93807 3.30757 11.81764 -0.004262 -0.000156 0.002814
10.29580 7.71034 0.77951 -0.002325 0.003281 0.000393
12.04829 9.44043 0.82323 -0.001661 0.004044 0.003091
10.14770 11.47441 10.94614 0.002895 0.004729 -0.010423
8.40051 9.73499 10.86607 0.001704 -0.000152 -0.006436
1.26056 11.83910 0.06320 0.004898 -0.002997 -0.000115
1.82584 12.52631 2.38104 0.015517 0.000722 0.013670
11.09412 13.07085 3.21043 0.000264 -0.000330 0.001496
10.53031 12.28358 0.93888 0.005047 -0.002021 -0.003089
1.48523 1.83151 7.56733 -0.000372 -0.001030 -0.000617
10.93079 12.22157 7.65998 -0.006827 -0.002951 0.000371
9.80780 1.11351 11.89241 -0.001943 -0.000033 -0.001205
9.16567 1.88960 0.73219 0.002362 0.000642 0.004622
13.29079 2.68142 1.66109 -0.000550 -0.003825 -0.001188
0.48792 1.84978 12.83790 0.008287 0.001100 -0.009227
8.98790 4.06160 1.17766 -0.004356 0.000911 0.008970
7.05771 5.23514 2.20216 -0.005000 0.007473 -0.004018
8.46862 4.15090 6.11631 0.000371 0.002127 0.001040
10.38389 2.91692 5.08190 0.004154 -0.004969 0.003526
7.25678 9.10206 7.18747 -0.005962 -0.003406 0.000110
3.13446 6.15624 7.12931 -0.002560 0.004808 0.002684
1.11915 10.14566 9.23895 -0.005685 -0.004271 -0.001759
13.42704 12.13989 9.88583 0.002076 0.002050 -0.001091
3.58763 0.32917 11.49419 -0.002110 -0.009691 0.000094
4.75331 11.67805 10.99350 0.005005 -0.007573 0.004155
13.23773 3.36693 11.17283 -0.012034 0.008465 0.024032
11.51223 3.42331 9.38451 -0.005886 0.003617 -0.004260
1.17119 5.00154 6.86967 0.006977 -0.008829 -0.002771
2.91079 4.39846 8.52195 0.009005 -0.008161 -0.000216
11.82140 7.29774 3.68323 0.001321 -0.004759 0.005229
9.73983 8.41122 8.19173 -0.005315 0.005803 -0.003547
7.79113 10.65146 2.43861 -0.003721 -0.005631 -0.001363
6.36435 12.54905 1.72400 -0.001018 -0.002984 0.000998
7.86729 1.43921 4.99069 0.002661 0.007721 0.007220
9.30478 13.00448 5.71418 0.000909 -0.001394 0.004419
4.00991 2.71400 3.03505 0.004579 0.003097 -0.010025
2.83349 3.45759 0.95896 -0.010252 0.004036 -0.001597
5.86976 1.53521 11.97558 -0.002318 -0.003543 0.009523
7.06717 0.86722 0.61318 0.007260 -0.005278 0.005382
11.26150 6.62485 10.29420 -0.006493 -0.004273 -0.006615
3.74890 2.87171 12.12797 0.002845 -0.005023 0.005049
-----------------------------------------------------------------------------------
total drift: -0.022765 -0.039915 0.016281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4366519708 eV
energy without entropy= -1428.4841633314 energy(sigma->0) = -1428.45248909
d Force = 0.1802041E-04[-0.174E-04, 0.535E-04] d Energy = 0.5309055E-05 0.127E-04
d Force =-0.3860124E+00[-0.386E+00,-0.386E+00] d Ewald =-0.3860122E+00-0.198E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2453886E-03 (-0.5890962E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5171305 magnetization
free energy = -0.142843690000E+04 energy without entropy= -0.142848443052E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1029106E-03 (-0.1358000E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5172357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8958
0.8958
free energy = -0.142843700291E+04 energy without entropy= -0.142848451445E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.9808115E-05 (-0.3828406E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5172357 magnetization
free energy = -0.142843699310E+04 energy without entropy= -0.142848453244E+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 -57.1056 2 -55.1905 3 -55.2089 4 -57.1269 5 -55.0481
6 -55.2557 7 -55.2717 8 -55.1572 9 -57.1954 10 -57.2172
11 -55.3118 12 -54.3939 13 -54.2744 14 -55.8275 15 -54.3324
16 -54.4465 17 -55.6369 18 -54.2180 19 -54.3139 20 -55.3602
21 -54.3699 22 -54.2060 23 -57.3804 24 -55.4912 25 -55.4861
26 -57.4230 27 -55.3890 28 -55.4964 29 -55.4633 30 -55.3123
31 -57.3610 32 -57.4062 33 -55.2762 34 -54.0791 35 -54.0320
36 -55.3895 37 -53.8415 38 -54.1032 39 -55.5365 40 -54.1033
41 -54.2682 42 -55.2156 43 -54.2304 44 -54.0876 45 -57.2668
46 -55.2938 47 -55.3724 48 -57.2581 49 -55.2402 50 -55.4450
51 -55.2167 52 -55.1637 53 -56.9066 54 -57.4556 55 -55.3358
56 -54.1660 57 -54.2543 58 -55.6623 59 -54.1419 60 -54.2350
61 -55.9386 62 -54.3423 63 -54.5192 64 -55.3612 65 -54.6294
66 -54.4741 67 -57.1736 68 -55.3497 69 -55.3526 70 -57.2402
71 -55.1949 72 -55.2966 73 -55.3426 74 -55.2734 75 -57.2842
76 -57.1337 77 -55.2702 78 -54.1346 79 -54.1866 80 -55.7128
81 -54.0953 82 -54.1488 83 -56.4134 84 -54.9859 85 -54.9805
86 -56.0014 87 -55.1452 88 -54.5839 89 -57.8305 90 -55.5583
91 -55.5659 92 -57.6770 93 -55.3719 94 -55.3985 95 -55.3824
96 -55.3624 97 -57.3069 98 -57.2485 99 -55.3990 100 -54.4982
101 -54.3820 102 -55.8130 103 -54.2649 104 -54.4772 105 -55.4084
106 -53.7376 107 -53.8005 108 -53.5994 109 -53.9311 110 -53.9970
111 -70.2317 112 -70.5700 113 -70.8670 114 -70.8279 115 -70.6462
116 -70.5312 117 -70.5524 118 -70.6562 119 -71.1432 120 -70.7549
121 -77.2274 122 -75.8011 123 -75.7723 124 -75.8986 125 -75.9574
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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 904.81754 904.81754 904.81754
Ewald -3825.65424 22.33147 -3055.57881 -203.29682 2228.92267 1100.33668
Hartree 5973.16444 9602.35692 6466.70109 -327.69957 1133.33262 199.24479
E(xc) -2772.85716 -2774.83653 -2772.68172 1.00819 5.74447 4.84114
Local -10784.67323-18356.26073-12109.50062 558.46117 -3291.82095 -1220.52966
n-local -1260.43495 -1259.13751 -1258.24891 -8.15215 -0.10493 -5.04570
augment 137.00273 139.32929 140.77526 -0.39057 2.31142 0.22340
Kinetic 11610.37419 11707.72902 11667.08755 -18.48297 -79.10878 -75.00420
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2606740 -13.6705312 -16.6286147 1.4472782 -0.7234742 4.0664645
in kB -12.0290137 -9.0053087 -10.9539130 0.9533783 -0.4765805 2.6787378
external PRESSURE = -10.6627451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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0.657E+02 0.177E+02 0.125E+02 -.698E+02 -.199E+02 -.162E+02 0.417E+01 0.217E+01 0.375E+01 0.647E-03 0.293E-03 0.378E-03
0.653E+02 0.127E+02 -.856E+01 -.708E+02 -.130E+02 0.101E+02 0.557E+01 0.250E+00 -.156E+01 0.632E-03 0.317E-03 -.736E-03
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-----------------------------------------------------------------------------------------------
0.887E+01 0.539E+01 0.601E+02 0.135E-11 -.579E-12 0.568E-12 -.889E+01 -.542E+01 -.600E+02 -.664E-02 -.205E-01 -.214E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59066 5.98437 11.81502 -0.004156 -0.001546 0.001149
0.29108 6.67988 12.40537 0.002001 -0.001592 0.007408
0.37787 7.95353 11.82554 0.002014 -0.008486 0.001904
12.76588 8.06974 10.79833 -0.005569 -0.006402 -0.003075
1.30501 8.89512 12.25588 0.003214 -0.004059 0.005588
2.12370 8.47786 13.29824 0.005480 0.001369 0.004055
2.05080 7.19488 0.45624 0.002200 0.002993 0.001057
1.13763 6.24455 0.01604 0.007644 0.000625 0.011085
2.90661 7.16396 1.66969 -0.009425 -0.008890 -0.000970
3.02412 9.30688 0.73061 0.000327 -0.001359 -0.005582
3.66689 9.06174 3.09573 -0.002716 -0.003908 0.002398
4.60080 10.08574 3.23746 -0.006826 -0.005248 -0.004897
4.67904 10.80186 4.43257 0.010243 0.001819 -0.002196
3.81947 10.47167 5.47815 0.002987 0.004527 0.002068
2.88862 9.43397 5.34384 0.004669 0.004111 -0.000202
2.81303 8.72953 4.15666 -0.009288 0.000265 0.001202
4.46439 12.27352 6.99225 0.003217 0.006982 -0.005619
5.85278 12.37167 7.02141 0.004037 0.004621 -0.000356
6.43720 0.03199 7.58813 0.002842 0.001657 0.009263
5.62908 1.04349 8.10889 -0.001730 0.004623 -0.001654
4.23614 0.95255 8.03563 -0.001209 -0.005710 0.004656
3.65937 13.29936 7.47368 0.000105 -0.003790 -0.000260
7.18416 2.06862 9.80102 0.002760 -0.008481 -0.000109
7.30261 3.43812 10.37034 0.001956 0.004578 0.005562
6.34408 4.25113 9.75754 0.003233 0.007256 0.009093
5.65905 3.45435 8.71911 0.000284 -0.000589 -0.004136
6.13642 5.58087 10.10903 0.001255 0.004937 -0.002103
7.00723 6.06375 11.07703 -0.000009 -0.001702 -0.001741
7.98680 5.25905 11.66466 -0.007138 -0.003650 -0.001024
8.15946 3.91491 11.35580 0.004467 0.000423 0.008146
8.83987 6.11476 12.51516 -0.000369 0.008148 -0.001620
7.19872 7.45704 11.55801 -0.007628 -0.003697 -0.002333
9.26262 8.57050 12.48895 -0.001235 0.003804 0.001525
10.27240 8.51459 0.05199 0.005051 0.001093 -0.003036
11.26717 9.48248 0.06556 0.002131 -0.001463 0.005356
11.23420 10.52913 12.55174 0.002903 0.007643 0.002545
10.19279 10.63029 11.63027 0.008151 0.004214 -0.009217
9.20783 9.64938 11.59203 0.004412 -0.001021 -0.007167
12.59522 11.97180 0.38481 -0.006167 -0.002066 -0.002799
0.46429 12.09973 0.75925 0.003013 0.001701 0.000256
0.78392 12.49588 2.06353 0.007122 0.002140 0.001900
13.22514 12.79741 2.95549 -0.000855 -0.006871 0.000791
11.89065 12.77656 2.52689 0.005102 0.003382 0.000733
11.57062 12.35028 1.25478 0.002561 0.004906 -0.000399
12.57232 12.31238 5.24775 -0.008484 0.000390 -0.000747
12.62030 13.02942 6.52669 0.004846 0.001553 -0.002877
0.20336 0.47897 6.46285 0.001015 0.000078 -0.000155
0.68993 0.53022 5.04001 0.002358 0.007098 0.005082
0.62026 1.17072 7.59672 0.003204 0.001709 0.000442
13.31868 0.96812 8.74372 -0.001537 -0.004626 -0.002701
12.15430 0.20505 8.71707 0.000985 0.006869 0.001443
11.79283 12.89029 7.62907 -0.000243 0.005773 0.001966
11.45624 0.31370 10.01009 -0.001029 -0.005722 -0.017264
0.04702 1.49445 10.15780 0.013883 -0.004657 -0.009420
11.92420 1.47396 12.16984 0.002416 0.003297 -0.001031
10.57494 1.48644 12.56851 0.003683 -0.003308 -0.005939
10.21306 1.93070 0.43496 -0.004148 -0.006849 -0.002225
11.18695 2.39633 1.31999 -0.010547 -0.002390 -0.000038
12.53147 2.36273 0.94516 -0.001476 -0.004357 0.001920
12.90130 1.89155 13.09269 0.004968 -0.000076 -0.001843
9.78831 3.38922 3.06846 0.000209 -0.000995 -0.001046
8.84626 4.02685 2.25458 -0.001161 0.001888 -0.003705
7.77181 4.70564 2.83379 -0.000257 0.004465 -0.006046
7.63153 4.75227 4.21835 -0.005003 -0.004399 -0.003414
8.56924 4.09872 5.02993 0.000602 -0.000450 -0.004252
9.63741 3.41608 4.46269 0.005315 -0.004534 -0.000227
5.39464 5.38120 5.37135 -0.006780 0.002935 -0.003193
5.12128 6.52195 6.31764 -0.001638 0.003087 0.001542
6.23187 7.37464 6.30881 -0.003112 0.001859 0.000444
7.17466 6.88553 5.28146 -0.003128 0.008699 -0.004379
6.38171 8.45201 7.17809 -0.001338 0.002928 -0.004011
5.31309 8.65792 8.03806 -0.000456 -0.003538 -0.004320
4.15815 7.87444 7.99760 -0.001085 -0.005417 -0.005487
4.02962 6.77345 7.14836 -0.007615 -0.003551 -0.002923
3.15755 8.49807 8.90775 -0.010858 -0.000668 0.003763
5.11621 9.75697 9.01148 -0.001505 0.003300 0.003177
3.05532 10.78935 9.97597 -0.002749 0.005966 0.005541
1.69325 10.94595 9.69827 -0.001094 -0.000801 0.000108
1.02513 12.11574 10.04832 -0.000717 -0.001408 -0.000476
1.72978 13.19357 10.59165 -0.002820 0.003846 -0.002171
3.05865 12.99627 10.98072 -0.003675 0.001445 0.000009
3.71428 11.79796 10.70007 -0.001592 -0.001045 0.002773
1.49405 3.64515 10.00504 0.028543 -0.005076 -0.002750
0.09506 3.06801 10.16225 0.004627 -0.003564 0.013379
12.56784 3.59102 9.17645 -0.001028 -0.000254 -0.004032
12.96387 4.29863 8.09321 -0.008770 0.006702 -0.005512
0.90148 4.52361 7.81165 -0.015632 -0.005031 -0.004328
1.85921 4.18116 8.70303 0.000596 0.010292 -0.005163
11.07102 5.85569 7.88588 0.010015 0.011825 -0.013301
10.86916 6.98887 6.97861 -0.004904 0.002761 -0.005997
11.51411 6.70944 5.76474 -0.005780 0.001251 -0.003457
12.29959 5.46288 5.94534 -0.004175 0.001037 -0.000996
11.38964 7.54127 4.65462 -0.005050 -0.002084 0.000858
10.63192 8.68656 4.87662 0.001609 -0.004957 -0.004419
10.11024 9.01340 6.13015 0.006702 -0.002563 0.004213
10.18836 8.17159 7.22725 -0.004834 -0.012259 -0.002265
9.33493 10.26280 6.01132 -0.009664 -0.002053 0.009172
10.10042 9.67549 3.90304 -0.005447 -0.002291 -0.006566
8.61500 11.70122 4.13361 0.013479 -0.005724 0.003717
7.81575 11.58968 2.99211 0.000412 -0.001988 0.005289
7.02217 12.66186 2.58436 0.001526 -0.005236 -0.003441
7.03193 0.37806 3.33076 0.007104 0.001428 -0.003097
7.87645 0.50221 4.43904 -0.004220 0.009477 0.000212
8.66920 12.91137 4.83618 -0.004916 0.008728 0.002018
5.58296 1.73600 1.93770 0.001920 -0.005435 -0.008798
4.39475 2.46384 2.04519 0.008674 0.002241 -0.004188
3.75052 2.87242 0.87991 0.005748 0.000010 0.013270
4.27105 2.54848 13.02661 -0.004848 -0.001889 0.009148
5.45483 1.81566 12.94403 -0.012475 0.004863 0.007153
6.13061 1.41681 0.69307 0.002922 0.000965 -0.006199
12.04739 6.87775 10.90136 -0.000607 -0.008271 -0.002244
3.41000 8.48158 1.82298 0.002842 -0.005481 0.000417
6.19300 2.15544 8.78860 -0.000218 0.003428 0.002811
8.39992 7.45106 12.31069 -0.000483 0.004280 0.001393
13.40581 13.00959 4.35356 0.006660 -0.001132 0.005989
12.28143 1.05548 10.85517 0.005340 0.002210 -0.008264
6.70406 5.63444 4.86176 -0.002589 0.009036 0.004765
3.75912 9.66412 9.44654 -0.001083 0.000128 0.005260
12.04130 5.02399 7.28868 -0.004082 0.003518 0.003530
9.31011 10.58242 4.65030 0.013301 -0.013046 0.011170
3.77937 11.10120 6.69699 -0.005537 -0.005871 0.000596
12.16517 4.86349 12.06353 -0.004470 -0.004643 -0.000503
12.52602 8.97222 10.00855 -0.002609 -0.005045 -0.002155
3.10589 6.23474 2.43717 0.002026 0.010915 0.003992
3.33235 10.47956 0.58854 0.002331 0.001071 0.001711
12.26567 11.47125 12.53477 0.008976 0.008117 0.011544
7.76176 1.05240 10.14617 0.001241 -0.001031 0.008224
4.80116 3.82964 7.93126 0.008166 -0.002281 0.001708
9.76237 5.75689 13.22966 -0.003438 0.002562 0.007195
6.48584 8.42590 11.34251 0.003942 0.004465 0.003395
10.93979 2.77508 2.63127 -0.000477 -0.003475 -0.009687
11.96549 11.27757 5.00631 -0.002816 -0.003194 -0.004283
1.51942 1.26773 4.53985 0.004160 -0.005278 -0.006416
10.34453 13.32535 10.25751 -0.006246 -0.000480 0.001374
2.25892 3.72385 10.97334 -0.017111 0.003100 -0.021044
1.23189 1.01236 10.79612 -0.002955 -0.001033 -0.000243
4.69501 4.43214 5.08506 -0.005017 -0.005484 -0.005549
8.17282 7.44163 4.84397 -0.004394 -0.005071 -0.000759
2.01834 8.09781 9.11849 -0.000752 0.002725 0.001086
5.92821 10.59857 9.34847 -0.002621 0.003088 0.003408
6.20809 1.45253 3.13908 -0.001938 0.005928 0.007496
10.51373 5.64249 8.96130 0.004534 -0.004498 0.001194
13.05098 4.90416 5.16572 -0.001766 -0.002186 -0.004977
8.77983 10.87695 6.91925 -0.004922 0.007552 0.006162
10.24285 9.70089 2.69561 0.004444 0.002726 -0.006650
1.34465 9.90284 11.84911 0.002182 0.000338 -0.003856
1.04376 5.25916 0.47269 -0.005202 -0.005150 0.001928
5.24127 10.35218 2.39959 0.001877 0.000001 -0.001574
5.38873 11.62110 4.52815 0.003825 0.006283 0.005999
2.20631 9.22033 6.16704 -0.002702 0.003816 -0.000419
2.07124 7.94024 4.03918 -0.007438 -0.003653 -0.000577
6.49457 11.56309 6.67930 -0.001298 -0.002716 -0.000965
7.52093 0.08735 7.67554 -0.000036 -0.000603 0.004127
3.61428 1.73854 8.45782 0.005809 -0.003369 0.002075
2.58204 13.15661 7.46922 -0.003155 0.003590 -0.000681
5.37589 6.19865 9.63411 0.005469 0.002019 0.002992
8.93797 3.30764 11.81810 -0.006563 0.002176 0.001578
10.29587 7.71068 0.77954 -0.002034 0.005718 -0.000886
12.04837 9.44081 0.82295 -0.001758 0.003341 0.003894
10.14805 11.47420 10.94513 0.002596 0.003248 -0.009145
8.40061 9.73490 10.86549 0.005685 -0.000257 -0.002959
1.26107 11.83917 0.06304 0.003176 -0.003557 -0.000471
1.82638 12.52617 2.38115 0.007493 -0.000195 0.009075
11.09447 13.07087 3.21028 0.000762 -0.001349 -0.001045
10.53083 12.28385 0.93844 0.002032 -0.002641 -0.004925
1.48536 1.83131 7.56713 -0.000057 -0.000718 -0.000017
10.93090 12.22162 7.65980 -0.004703 -0.000911 -0.000111
9.80782 1.11340 11.89231 -0.000724 0.001287 0.001820
9.16583 1.88924 0.73238 0.000143 0.001466 0.005973
13.29104 2.68093 1.66109 -0.000752 -0.002655 0.000400
0.48806 1.84975 12.83755 0.008274 0.001439 -0.007961
8.98800 4.06166 1.17794 -0.003104 0.000640 0.001912
7.05754 5.23530 2.20189 -0.002134 0.005390 -0.001926
8.46822 4.15114 6.11648 0.000845 0.001920 -0.002278
10.38359 2.91705 5.08241 0.005587 -0.005980 0.005894
7.25650 9.10199 7.18750 -0.004646 -0.001878 0.000068
3.13404 6.15636 7.12937 -0.002740 0.004972 0.002709
1.11900 10.14553 9.23900 -0.005014 -0.001239 -0.000564
13.42705 12.13992 9.88584 -0.001781 0.003773 -0.001562
3.58748 0.32875 11.49453 0.000428 -0.003833 0.002870
4.75318 11.67763 10.99386 0.003400 -0.005807 0.004338
13.23755 3.36712 11.17291 -0.003933 0.002416 0.005354
11.51206 3.42359 9.38438 -0.001529 0.003230 -0.004737
1.17123 5.00100 6.86907 0.003384 -0.011070 0.002574
2.91077 4.39825 8.52150 0.010468 -0.007284 -0.001825
11.82140 7.29766 3.68331 0.001487 -0.005201 0.003447
9.73974 8.41097 8.19171 -0.005368 0.005394 -0.003181
7.79092 10.65129 2.43902 -0.002963 -0.005894 -0.001175
6.36440 12.54899 1.72425 -0.005552 -0.003154 -0.004615
7.86727 1.43948 4.99062 0.002552 0.012264 0.009990
9.30469 13.00484 5.71462 -0.001521 -0.002749 0.000373
4.01020 2.71435 3.03522 0.004927 0.002999 -0.010644
2.83326 3.45769 0.95916 -0.006545 0.001941 -0.002832
5.86948 1.53490 11.97572 -0.002202 -0.003733 0.004260
7.06742 0.86701 0.61329 0.000415 -0.001377 0.004912
11.26135 6.62450 10.29422 0.003464 -0.000872 0.000991
3.74865 2.87158 12.12811 0.004702 -0.006016 0.010249
-----------------------------------------------------------------------------------
total drift: -0.030245 -0.044691 0.013413
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4369931048 eV
energy without entropy= -1428.4845324400 energy(sigma->0) = -1428.45283955
d Force = 0.3454608E-03[ 0.208E-03, 0.483E-03] d Energy = 0.3411340E-03 0.433E-05
d Force = 0.1442013E+01[ 0.144E+01, 0.144E+01] d Ewald = 0.1442013E+01 0.112E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000341 1 .order -0.000345 -0.000483 -0.000208
(g-gl).g = 0.122E-02 g.g = 0.160E-02 gl.gl = 0.203E-02
g(Force) = 0.160E-02 g(Stress)= 0.000E+00 ortho = 0.156E-03
gamma = 0.60252
trial = 0.28435
opt step = 0.49907 (harmonic = 0.49907) maximal distance =0.00110828
next E = -1428.437076 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1841693E-04 (-0.3287738E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5162973 magnetization
free energy = -0.142843702133E+04 energy without entropy= -0.142848453834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4765742E-04 (-0.6965696E-04)
number of electron 692.0000053 magnetization
augmentation part 29.5164338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
1.0301
free energy = -0.142843706899E+04 energy without entropy= -0.142848460393E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) : 0.4629197E-05 (-0.2379227E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5164338 magnetization
free energy = -0.142843706436E+04 energy without entropy= -0.142848460930E+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 -57.1059 2 -55.1906 3 -55.2091 4 -57.1265 5 -55.0482
6 -55.2560 7 -55.2718 8 -55.1571 9 -57.1956 10 -57.2174
11 -55.3123 12 -54.3944 13 -54.2752 14 -55.8279 15 -54.3330
16 -54.4468 17 -55.6371 18 -54.2183 19 -54.3142 20 -55.3607
21 -54.3704 22 -54.2062 23 -57.3808 24 -55.4918 25 -55.4865
26 -57.4235 27 -55.3892 28 -55.4968 29 -55.4638 30 -55.3127
31 -57.3611 32 -57.4065 33 -55.2766 34 -54.0793 35 -54.0322
36 -55.3904 37 -53.8420 38 -54.1036 39 -55.5370 40 -54.1036
41 -54.2689 42 -55.2163 43 -54.2311 44 -54.0881 45 -57.2666
46 -55.2940 47 -55.3726 48 -57.2586 49 -55.2401 50 -55.4453
51 -55.2171 52 -55.1637 53 -56.9069 54 -57.4563 55 -55.3363
56 -54.1665 57 -54.2547 58 -55.6630 59 -54.1426 60 -54.2357
61 -55.9391 62 -54.3420 63 -54.5190 64 -55.3608 65 -54.6292
66 -54.4739 67 -57.1736 68 -55.3499 69 -55.3528 70 -57.2397
71 -55.1949 72 -55.2969 73 -55.3429 74 -55.2734 75 -57.2840
76 -57.1337 77 -55.2700 78 -54.1346 79 -54.1864 80 -55.7128
81 -54.0948 82 -54.1487 83 -56.4134 84 -54.9876 85 -54.9807
86 -56.0013 87 -55.1452 88 -54.5843 89 -57.8304 90 -55.5575
91 -55.5650 92 -57.6764 93 -55.3713 94 -55.3977 95 -55.3818
96 -55.3618 97 -57.3061 98 -57.2484 99 -55.3986 100 -54.4982
101 -54.3818 102 -55.8123 103 -54.2641 104 -54.4769 105 -55.4081
106 -53.7381 107 -53.8008 108 -53.5997 109 -53.9316 110 -53.9978
111 -70.2311 112 -70.5708 113 -70.8686 114 -70.8280 115 -70.6463
116 -70.5309 117 -70.5519 118 -70.6561 119 -71.1419 120 -70.7541
121 -77.2276 122 -75.8022 123 -75.7714 124 -75.8982 125 -75.9572
126 -76.8236 127 -76.0542 128 -76.1458 129 -76.1069 130 -76.1143
131 -77.2707 132 -76.0442 133 -75.8952 134 -75.4907 135 -75.7172
136 -77.1581 137 -75.8069 138 -75.9762 139 -75.9726 140 -75.8436
141 -77.0759 142 -76.6582 143 -76.4017 144 -76.0202 145 -75.9395
146 -37.9145 147 -38.0651 148 -37.5830 149 -37.5887 150 -37.7154
151 -37.7278 152 -37.4434 153 -37.4636 154 -37.7106 155 -37.6122
156 -38.3664 157 -38.1728 158 -37.2402 159 -37.3751 160 -36.9221
161 -37.2405 162 -37.2992 163 -37.3822 164 -37.5376 165 -37.3999
166 -38.2466 167 -38.0831 168 -37.2058 169 -37.6803 170 -37.3729
171 -37.4003 172 -37.5826 173 -37.6850 174 -37.9958 175 -37.8359
176 -38.1367 177 -38.2270 178 -37.2354 179 -37.6411 180 -37.3312
181 -37.1632 182 -37.8279 183 -38.0656 184 -38.1431 185 -37.7087
186 -38.2890 187 -38.3238 188 -37.6631 189 -37.7005 190 -37.5587
191 -37.7747 192 -36.8278 193 -36.9928 194 -37.2950 195 -37.5263
196 -39.8165 197 -36.7627
E-fermi : -0.3399 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9488 2.00000
2 -22.6427 2.00000
3 -22.6305 2.00000
4 -22.5988 2.00000
5 -22.5831 2.00000
6 -22.5378 2.00000
7 -22.5062 2.00000
8 -22.4893 2.00000
9 -22.4236 2.00000
10 -22.3964 2.00000
11 -22.3555 2.00000
12 -22.3514 2.00000
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15 -22.1822 2.00000
16 -22.0558 2.00000
17 -22.0465 2.00000
18 -21.9325 2.00000
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25 -21.4453 2.00000
26 -20.2350 2.00000
27 -19.9145 2.00000
28 -19.8519 2.00000
29 -19.8310 2.00000
30 -19.7350 2.00000
31 -19.6972 2.00000
32 -19.6889 2.00000
33 -19.6621 2.00000
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35 -19.3401 2.00000
36 -18.1199 2.00000
37 -18.0633 2.00000
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40 -17.7076 2.00000
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47 -16.7256 2.00000
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50 -16.3490 2.00000
51 -15.9773 2.00000
52 -15.9121 2.00000
53 -15.8201 2.00000
54 -15.7109 2.00000
55 -15.5783 2.00000
56 -15.3220 2.00000
57 -15.2289 2.00000
58 -15.2132 2.00000
59 -15.0356 2.00000
60 -14.9641 2.00000
61 -14.9475 2.00000
62 -14.7376 2.00000
63 -14.7043 2.00000
64 -14.6789 2.00000
65 -14.3807 2.00000
66 -14.2898 2.00000
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69 -14.1529 2.00000
70 -14.1308 2.00000
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73 -13.9455 2.00000
74 -13.9299 2.00000
75 -13.8828 2.00000
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80 -13.3345 2.00000
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89 -12.4020 2.00000
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91 -12.1282 2.00000
92 -11.9567 2.00000
93 -11.9299 2.00000
94 -11.6984 2.00000
95 -11.6676 2.00000
96 -11.5743 2.00000
97 -11.4165 2.00000
98 -11.4038 2.00000
99 -11.2706 2.00000
100 -11.1706 2.00000
101 -11.1291 2.00000
102 -11.0253 2.00000
103 -10.9980 2.00000
104 -10.9534 2.00000
105 -10.9331 2.00000
106 -10.8550 2.00000
107 -10.7925 2.00000
108 -10.6431 2.00000
109 -10.6074 2.00000
110 -10.5243 2.00000
111 -10.5000 2.00000
112 -10.4849 2.00000
113 -10.3753 2.00000
114 -10.3326 2.00000
115 -10.2910 2.00000
116 -10.2270 2.00000
117 -10.2181 2.00000
118 -10.1575 2.00000
119 -10.1360 2.00000
120 -10.0578 2.00000
121 -10.0061 2.00000
122 -9.9612 2.00000
123 -9.8733 2.00000
124 -9.7520 2.00000
125 -9.6670 2.00000
126 -9.5268 2.00000
127 -9.4231 2.00000
128 -9.3727 2.00000
129 -9.2812 2.00000
130 -9.1725 2.00000
131 -9.1321 2.00000
132 -9.0714 2.00000
133 -9.0545 2.00000
134 -8.9971 2.00000
135 -8.9067 2.00000
136 -8.8122 2.00000
137 -8.7728 2.00000
138 -8.7547 2.00000
139 -8.7406 2.00000
140 -8.6599 2.00000
141 -8.6503 2.00000
142 -8.4234 2.00000
143 -8.3581 2.00000
144 -8.3020 2.00000
145 -8.2377 2.00000
146 -8.0948 2.00000
147 -8.0614 2.00000
148 -8.0381 2.00000
149 -7.9685 2.00000
150 -7.8646 2.00000
151 -7.8185 2.00000
152 -7.8021 2.00000
153 -7.7538 2.00000
154 -7.7439 2.00000
155 -7.6710 2.00000
156 -7.6286 2.00000
157 -7.5848 2.00000
158 -7.5291 2.00000
159 -7.4847 2.00000
160 -7.3815 2.00000
161 -7.3440 2.00000
162 -7.2998 2.00000
163 -7.2544 2.00000
164 -7.1688 2.00000
165 -7.1511 2.00000
166 -7.1127 2.00000
167 -7.0966 2.00000
168 -7.0752 2.00000
169 -7.0699 2.00000
170 -7.0566 2.00000
171 -7.0059 2.00000
172 -6.9852 2.00000
173 -6.9726 2.00000
174 -6.9606 2.00000
175 -6.9205 2.00000
176 -6.8889 2.00000
177 -6.8682 2.00000
178 -6.8463 2.00000
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180 -6.7759 2.00000
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182 -6.7507 2.00000
183 -6.7006 2.00000
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185 -6.6415 2.00000
186 -6.6376 2.00000
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188 -6.5901 2.00000
189 -6.5394 2.00000
190 -6.5271 2.00000
191 -6.4731 2.00000
192 -6.4315 2.00000
193 -6.4119 2.00000
194 -6.3900 2.00000
195 -6.3531 2.00000
196 -6.3330 2.00000
197 -6.3290 2.00000
198 -6.3102 2.00000
199 -6.2903 2.00000
200 -6.2456 2.00000
201 -6.2269 2.00000
202 -6.1825 2.00000
203 -6.1475 2.00000
204 -6.1338 2.00000
205 -6.1027 2.00000
206 -6.0779 2.00000
207 -6.0630 2.00000
208 -6.0520 2.00000
209 -6.0059 2.00000
210 -5.9851 2.00000
211 -5.9613 2.00000
212 -5.9489 2.00000
213 -5.9044 2.00000
214 -5.8962 2.00000
215 -5.8715 2.00000
216 -5.8598 2.00000
217 -5.8446 2.00000
218 -5.8189 2.00000
219 -5.8078 2.00000
220 -5.7780 2.00000
221 -5.7520 2.00000
222 -5.7243 2.00000
223 -5.7084 2.00000
224 -5.6640 2.00000
225 -5.6450 2.00000
226 -5.6337 2.00000
227 -5.5914 2.00000
228 -5.5708 2.00000
229 -5.5279 2.00000
230 -5.5042 2.00000
231 -5.4863 2.00000
232 -5.4701 2.00000
233 -5.4653 2.00000
234 -5.4152 2.00000
235 -5.4050 2.00000
236 -5.3509 2.00000
237 -5.3253 2.00000
238 -5.3064 2.00000
239 -5.2769 2.00000
240 -5.2588 2.00000
241 -5.2355 2.00000
242 -5.2077 2.00000
243 -5.1882 2.00000
244 -5.1568 2.00000
245 -5.1333 2.00000
246 -5.1229 2.00000
247 -5.0721 2.00000
248 -5.0538 2.00000
249 -5.0452 2.00000
250 -5.0295 2.00000
251 -5.0090 2.00000
252 -4.9613 2.00000
253 -4.9281 2.00000
254 -4.9175 2.00000
255 -4.8869 2.00000
256 -4.8667 2.00000
257 -4.8017 2.00000
258 -4.7899 2.00000
259 -4.7702 2.00000
260 -4.7368 2.00000
261 -4.7225 2.00000
262 -4.6841 2.00000
263 -4.6457 2.00000
264 -4.5953 2.00000
265 -4.5791 2.00000
266 -4.5136 2.00000
267 -4.4426 2.00000
268 -4.3534 2.00000
269 -4.2901 2.00000
270 -4.2684 2.00000
271 -4.2470 2.00000
272 -4.1029 2.00000
273 -4.0978 2.00000
274 -4.0616 2.00000
275 -4.0346 2.00000
276 -3.9474 2.00000
277 -3.9432 2.00000
278 -3.8208 2.00000
279 -3.7676 2.00000
280 -3.6529 2.00000
281 -3.5605 2.00000
282 -3.5217 2.00000
283 -3.4096 2.00000
284 -3.3991 2.00000
285 -3.3708 2.00000
286 -3.3514 2.00000
287 -3.2174 2.00000
288 -3.0901 2.00000
289 -3.0168 2.00000
290 -2.9396 2.00000
291 -2.8859 2.00000
292 -2.8581 2.00000
293 -2.8285 2.00000
294 -2.8232 2.00000
295 -2.8028 2.00000
296 -2.7679 2.00000
297 -2.7362 2.00000
298 -2.7072 2.00000
299 -2.6979 2.00000
300 -2.6322 2.00000
301 -2.5900 2.00000
302 -2.5805 2.00000
303 -2.5521 2.00000
304 -2.5145 2.00000
305 -2.4674 2.00000
306 -2.4453 2.00000
307 -2.4243 2.00000
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309 -2.3269 2.00000
310 -2.3249 2.00000
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313 -2.2540 2.00000
314 -2.2385 2.00000
315 -2.1886 2.00000
316 -2.1717 2.00000
317 -2.1376 2.00000
318 -2.0275 2.00000
319 -1.9434 2.00000
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324 -1.7676 2.00000
325 -1.7588 2.00000
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339 -1.3432 2.00000
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342 -0.8507 2.00182
343 -0.6764 2.03863
344 -0.6036 2.06855
345 -0.5009 1.98247
346 -0.4768 1.90852
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348 0.6318 -0.00000
349 0.8299 -0.00000
350 0.8909 -0.00000
351 1.0710 -0.00000
352 1.1962 -0.00000
353 1.6505 -0.00000
354 1.6707 -0.00000
355 1.8210 -0.00000
356 1.8446 -0.00000
357 1.8977 -0.00000
358 1.9570 -0.00000
359 1.9752 -0.00000
360 2.1599 -0.00000
361 2.2223 -0.00000
362 2.7313 -0.00000
363 2.9675 -0.00000
364 3.0660 -0.00000
365 3.0776 -0.00000
366 3.1289 -0.00000
367 3.2177 -0.00000
368 3.2418 -0.00000
369 3.2746 -0.00000
370 3.3553 -0.00000
371 3.3672 -0.00000
372 3.4131 -0.00000
373 3.4369 -0.00000
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375 3.5988 -0.00000
376 3.6041 -0.00000
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381 3.8684 -0.00000
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384 4.2309 -0.00000
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386 4.6138 -0.00000
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392 4.8108 -0.00000
393 4.8533 -0.00000
394 4.8777 -0.00000
395 4.9259 -0.00000
396 4.9947 0.00000
397 5.0143 0.00000
398 5.0385 0.00000
399 5.0618 0.00000
400 5.0867 0.00000
401 5.1090 0.00000
402 5.1516 0.00000
403 5.1608 0.00000
404 5.1908 0.00000
405 5.2789 0.00000
406 5.3086 0.00000
407 5.4386 0.00000
408 5.4856 0.00000
409 5.5352 0.00000
410 5.5977 0.00000
411 5.6724 0.00000
412 5.7400 0.00000
413 5.7752 0.00000
414 5.8701 0.00000
415 5.9498 0.00000
416 6.0188 0.00000
417 6.0582 0.00000
418 6.1558 0.00000
419 6.2124 0.00000
420 6.2437 0.00000
421 6.2837 0.00000
422 6.3421 0.00000
423 6.3869 0.00000
424 6.4273 0.00000
425 6.4412 0.00000
426 6.4990 0.00000
427 6.5831 0.00000
428 6.6343 0.00000
429 6.6606 0.00000
430 6.7404 0.00000
431 6.7659 0.00000
432 6.7889 0.00000
433 6.8001 0.00000
434 6.8527 0.00000
435 6.8663 0.00000
436 6.9182 0.00000
437 6.9479 0.00000
438 6.9824 0.00000
439 7.0019 0.00000
440 7.0556 0.00000
441 7.0736 0.00000
442 7.0980 0.00000
443 7.1453 0.00000
444 7.2024 0.00000
445 7.2115 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.451 -0.025 -0.314 -0.105 -0.002 -0.070
-4.359 2.234 0.285 0.048 0.241 0.067 0.002 0.046
-0.451 0.285 1.884 -0.202 0.248 0.204 -0.039 0.035
-0.025 0.048 -0.202 1.396 0.206 -0.040 0.118 0.027
-0.314 0.241 0.248 0.206 1.533 0.035 0.027 0.131
-0.105 0.067 0.204 -0.040 0.035 0.026 -0.007 0.006
-0.002 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3826.34943 21.43915 -3055.07979 -203.24599 2229.10639 1100.15782
Hartree 5972.65009 9601.72901 6466.85137 -327.78641 1133.28141 199.51764
E(xc) -2772.83850 -2774.81889 -2772.66068 1.00891 5.74530 4.83948
Local -10783.51686-18354.78925-12110.12711 558.52062 -3291.87664 -1220.76090
n-local -1260.39393 -1259.10324 -1258.21687 -8.15552 -0.10691 -5.04426
augment 137.00238 139.32924 140.77286 -0.38983 2.31049 0.22523
Kinetic 11610.26227 11707.67414 11666.93652 -18.49466 -79.15531 -74.94748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3664353 -13.7222849 -16.7061579 1.4571072 -0.6952746 3.9875187
in kB -12.0986828 -9.0394009 -11.0049937 0.9598530 -0.4580043 2.6267331
external PRESSURE = -10.7143591 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.886E+01 0.538E+01 0.600E+02 -.147E-11 -.140E-11 -.192E-12 -.888E+01 -.540E+01 -.600E+02 -.914E-02 -.175E-01 -.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59076 5.98409 11.81534 -0.006561 0.008837 -0.006049
0.29108 6.67965 12.40556 0.003584 -0.000599 0.007521
0.37796 7.95327 11.82561 -0.002134 -0.009953 -0.000344
12.76596 8.06951 10.79840 -0.008398 -0.002818 -0.009347
1.30496 8.89485 12.25584 0.006457 0.000103 0.007546
2.12356 8.47773 13.29837 0.006033 -0.000031 0.004435
2.05064 7.19475 0.45641 0.005435 0.006934 0.002694
1.13760 6.24440 0.01626 0.005754 0.000539 0.009442
2.90650 7.16395 1.66978 -0.006699 -0.018030 0.005409
3.02412 9.30666 0.73068 0.000713 0.005516 -0.010245
3.66672 9.06163 3.09574 0.006944 0.004336 0.000649
4.60082 10.08568 3.23740 -0.012488 -0.012140 -0.005665
4.67908 10.80172 4.43248 0.018625 0.013015 -0.000175
3.81949 10.47184 5.47802 -0.007154 -0.004670 0.008226
2.88848 9.43397 5.34368 0.009007 0.013055 0.007270
2.81288 8.72958 4.15658 -0.014791 -0.005745 0.001343
4.46436 12.27360 6.99223 0.005512 0.007162 -0.003933
5.85281 12.37175 7.02154 0.002623 0.004629 -0.000662
6.43731 0.03204 7.58830 0.002460 0.000573 0.009191
5.62921 1.04356 8.10910 -0.006544 0.001855 -0.004655
4.23618 0.95260 8.03579 0.001564 -0.005639 0.004599
3.65941 13.29939 7.47375 0.000462 0.000454 0.001380
7.18408 2.06872 9.80116 0.011960 -0.017349 0.006537
7.30256 3.43823 10.37055 0.003559 0.004543 0.006250
6.34411 4.25127 9.75763 0.005512 0.001954 0.008822
5.65933 3.45444 8.71920 -0.015578 0.005029 -0.017910
6.13653 5.58094 10.10904 0.000936 0.008472 -0.000958
7.00729 6.06384 11.07705 -0.000696 -0.000598 -0.000482
7.98677 5.25918 11.66487 -0.006038 -0.000211 -0.000133
8.15943 3.91511 11.35607 0.005064 -0.006291 0.006646
8.83984 6.11498 12.51543 -0.003947 0.007598 -0.002785
7.19866 7.45712 11.55807 -0.003488 -0.004004 -0.000837
9.26263 8.57056 12.48884 0.003406 0.010236 0.002766
10.27249 8.51489 0.05194 -0.001507 -0.005261 -0.004198
11.26717 9.48265 0.06538 0.008848 0.007279 0.002130
11.23451 10.52936 12.55141 -0.005457 0.003795 -0.000727
10.19294 10.63030 11.62978 0.015060 0.005263 -0.004597
9.20795 9.64941 11.59175 0.001579 -0.003444 -0.008002
12.59553 11.97185 0.38455 -0.006007 -0.003038 -0.003559
0.46453 12.09964 0.75902 0.008494 0.001882 0.000739
0.78422 12.49572 2.06328 0.009786 0.004227 0.009210
13.22540 12.79730 2.95528 -0.002109 -0.007441 0.003385
11.89084 12.77647 2.52664 0.009157 0.004198 0.003255
11.57096 12.35030 1.25443 0.001206 0.006947 0.004530
12.57240 12.31245 5.24754 -0.011504 -0.005671 0.001024
12.62028 13.02947 6.52658 0.013710 0.006209 -0.010761
0.20353 0.47911 6.46268 -0.007533 -0.006164 0.000138
0.69014 0.53025 5.03997 0.001848 0.005022 0.003545
0.62028 1.17067 7.59659 0.009500 0.005946 -0.001140
13.31884 0.96819 8.74353 -0.009423 -0.009686 0.002524
12.15433 0.20512 8.71687 0.004111 0.009779 0.003300
11.79292 12.89044 7.62886 -0.006616 0.001537 0.004924
11.45620 0.31373 10.00984 0.000588 -0.003066 -0.012944
0.04720 1.49440 10.15763 0.011439 -0.005346 -0.008077
11.92418 1.47393 12.16981 0.005867 0.004088 -0.001781
10.57493 1.48641 12.56857 0.003044 -0.003105 -0.004956
10.21313 1.93066 0.43515 -0.004293 -0.009867 -0.008028
11.18699 2.39619 1.32016 -0.009195 -0.001342 -0.000836
12.53149 2.36263 0.94526 0.002712 -0.007250 -0.005312
12.90144 1.89151 13.09259 -0.002061 0.001271 0.003428
9.78855 3.38912 3.06869 -0.014673 0.006979 -0.003629
8.84630 4.02687 2.25463 0.001019 0.000001 0.008983
7.77169 4.70574 2.83372 0.002495 0.002705 -0.004055
7.63124 4.75243 4.21839 0.001376 -0.009098 -0.009326
8.56905 4.09885 5.02998 -0.003282 0.002040 -0.001606
9.63730 3.41614 4.46299 0.005820 -0.004463 -0.006794
5.39423 5.38127 5.37126 0.002064 0.010314 -0.001930
5.12096 6.52201 6.31762 -0.002170 0.004960 0.001471
6.23157 7.37479 6.30887 -0.005873 -0.005249 -0.003434
7.17421 6.88564 5.28146 0.009713 0.010999 -0.010209
6.38145 8.45208 7.17812 0.000566 0.004074 -0.004650
5.31292 8.65802 8.03805 -0.004688 -0.006808 -0.004376
4.15794 7.87449 7.99758 -0.001848 -0.003879 -0.003985
4.02931 6.77351 7.14837 -0.006144 -0.003538 -0.003519
3.15737 8.49810 8.90781 -0.017272 -0.003289 0.005474
5.11610 9.75689 9.01145 -0.000181 0.009902 0.008016
3.05520 10.78933 9.97609 -0.003039 0.008167 0.005568
1.69309 10.94601 9.69827 0.001921 -0.002986 0.000563
1.02504 12.11587 10.04830 0.002579 -0.003882 -0.000814
1.72983 13.19358 10.59161 -0.005167 0.003453 -0.002499
3.05858 12.99623 10.98085 -0.002981 -0.001928 -0.001086
3.71420 11.79796 10.70027 -0.001606 -0.007187 0.000725
1.49393 3.64506 10.00455 0.054137 0.001343 0.021218
0.09524 3.06788 10.16186 -0.005641 0.002269 0.031469
12.56782 3.59101 9.17628 -0.000428 -0.002470 -0.002828
12.96401 4.29862 8.09311 -0.021218 0.006746 -0.006599
0.90131 4.52340 7.81141 -0.006551 0.000611 -0.014750
1.85919 4.18120 8.70260 0.000158 0.005547 0.002824
11.07095 5.85565 7.88607 0.018693 0.015503 -0.034442
10.86901 6.98869 6.97841 -0.006937 0.001250 0.004809
11.51400 6.70922 5.76476 -0.005129 0.005072 -0.013069
12.29953 5.46276 5.94529 -0.011576 0.005388 0.006912
11.38950 7.54113 4.65458 -0.004394 -0.003709 0.004861
10.63180 8.68643 4.87661 0.003221 -0.004167 -0.010041
10.11020 9.01327 6.13002 0.004386 -0.005804 0.014273
10.18826 8.17134 7.22724 -0.004932 -0.006894 -0.009321
9.33492 10.26263 6.01135 -0.011231 0.003443 0.010784
10.10042 9.67556 3.90295 -0.005943 -0.003602 0.003449
8.61506 11.70137 4.13381 0.012413 -0.008757 0.001469
7.81576 11.58961 2.99231 -0.003900 0.007110 0.004033
7.02212 12.66194 2.58439 0.009858 -0.009103 0.005189
7.03202 0.37823 3.33077 0.007345 0.000858 -0.001384
7.87643 0.50251 4.43909 0.001934 -0.004248 -0.000104
8.66920 12.91149 4.83636 -0.006547 0.016533 0.003358
5.58311 1.73608 1.93760 -0.001868 -0.000748 0.005641
4.39483 2.46404 2.04527 0.011395 -0.000249 -0.008570
3.75044 2.87248 0.87989 0.002243 0.002908 0.029280
4.27091 2.54852 13.02691 -0.002865 -0.004436 -0.009966
5.45461 1.81559 12.94396 -0.008530 0.003380 0.020226
6.13064 1.41675 0.69312 0.005546 -0.000424 -0.015576
12.04751 6.87757 10.90146 -0.006832 -0.014135 -0.004617
3.41005 8.48148 1.82301 0.000735 -0.007134 -0.000531
6.19312 2.15550 8.78868 0.000797 0.005222 0.004961
8.39995 7.45124 12.31083 -0.004411 0.001524 -0.001203
13.40605 13.00943 4.35355 0.008024 0.001419 -0.002018
12.28143 1.05549 10.85505 0.006310 0.001964 -0.010307
6.70377 5.63451 4.86158 -0.007958 0.014512 0.010699
3.75902 9.66407 9.44663 -0.002956 0.000526 0.005341
12.04120 5.02394 7.28868 -0.000367 0.001558 0.005223
9.31019 10.58253 4.65038 0.013570 -0.014659 0.011216
3.77919 11.10133 6.69709 -0.002892 -0.008087 -0.007545
12.16508 4.86339 12.06382 -0.006631 -0.012729 0.001657
12.52595 8.97198 10.00848 0.000368 -0.011199 0.004626
3.10596 6.23468 2.43737 -0.000043 0.017525 -0.001712
3.33249 10.47934 0.58829 0.001267 -0.004081 0.003590
12.26598 11.47140 12.53452 0.008744 0.007349 0.008096
7.76180 1.05241 10.14652 -0.005954 0.009713 0.003896
4.80135 3.82980 7.93107 0.021065 -0.007785 0.013600
9.76215 5.75718 13.23014 0.000036 0.001033 0.008564
6.48586 8.42600 11.34266 0.001680 0.006088 0.002525
10.93977 2.77492 2.63143 0.004007 -0.005250 -0.007983
11.96549 11.27759 5.00608 0.000123 0.001856 -0.003011
1.51972 1.26763 4.53976 0.004429 -0.004655 -0.006952
10.34447 13.32554 10.25744 -0.005674 -0.001250 -0.000504
2.25909 3.72401 10.97326 -0.038128 0.000280 -0.048335
1.23204 1.01233 10.79598 -0.004795 0.002291 0.000190
4.69471 4.43232 5.08499 -0.012128 -0.013739 -0.007870
8.17259 7.44168 4.84400 -0.014293 -0.009153 0.003740
2.01806 8.09781 9.11868 0.007067 0.005080 -0.000826
5.92808 10.59856 9.34859 -0.005298 -0.000690 0.001373
6.20840 1.45289 3.13937 -0.007316 0.006154 -0.006491
10.51387 5.64256 8.96131 -0.003486 -0.007274 0.016874
13.05081 4.90405 5.16577 0.004612 -0.006744 -0.011547
8.77987 10.87686 6.91935 -0.003104 0.004369 0.003393
10.24293 9.70100 2.69565 0.004990 0.003285 -0.013581
1.34474 9.90253 11.84887 0.001838 -0.001186 -0.003167
1.04378 5.25908 0.47284 -0.005479 -0.008036 0.003508
5.24130 10.35202 2.39955 0.002477 0.000072 -0.002288
5.38904 11.62106 4.52826 -0.001666 -0.000230 0.004264
2.20620 9.22039 6.16705 -0.001080 0.004326 -0.003234
2.07098 7.94023 4.03904 -0.004776 -0.000844 0.000190
6.49456 11.56313 6.67945 -0.000906 -0.002817 -0.001019
7.52107 0.08729 7.67582 -0.001469 -0.000651 0.003804
3.61438 1.73867 8.45803 0.006227 -0.004735 0.001387
2.58209 13.15672 7.46931 -0.003931 0.003244 -0.000730
5.37610 6.19876 9.63409 0.004364 0.002809 0.002288
8.93790 3.30769 11.81845 -0.008436 0.004058 0.000430
10.29592 7.71094 0.77957 -0.001884 0.007960 -0.002287
12.04842 9.44110 0.82274 -0.002212 0.002844 0.004233
10.14831 11.47405 10.94437 0.002200 0.002345 -0.008119
8.40069 9.73483 10.86505 0.008790 -0.000390 -0.000054
1.26146 11.83923 0.06292 0.002239 -0.004137 -0.001146
1.82679 12.52606 2.38124 0.001388 -0.000837 0.005657
11.09473 13.07089 3.21017 0.001674 -0.002383 -0.003427
10.53121 12.28406 0.93812 0.000204 -0.003146 -0.006065
1.48545 1.83116 7.56697 0.000365 -0.000263 0.000433
10.93099 12.22165 7.65967 -0.002950 0.000659 -0.000457
9.80784 1.11331 11.89224 0.000382 0.002403 0.004293
9.16595 1.88897 0.73251 -0.001417 0.002145 0.006926
13.29123 2.68056 1.66108 -0.000931 -0.001715 0.001562
0.48816 1.84972 12.83729 0.008126 0.001680 -0.006928
8.98807 4.06171 1.17815 -0.002248 0.000399 -0.003098
7.05741 5.23543 2.20168 0.000166 0.003666 -0.000200
8.46791 4.15132 6.11660 0.001191 0.001714 -0.004815
10.38336 2.91715 5.08279 0.006626 -0.006782 0.007672
7.25630 9.10194 7.18753 -0.003811 -0.000947 0.000085
3.13373 6.15645 7.12942 -0.003060 0.004873 0.002816
1.11889 10.14543 9.23903 -0.004500 0.000967 0.000295
13.42705 12.13994 9.88585 -0.005063 0.005014 -0.001907
3.58737 0.32844 11.49478 0.002504 0.000878 0.005031
4.75308 11.67731 10.99413 0.002206 -0.004514 0.004400
13.23742 3.36727 11.17298 0.002514 -0.002491 -0.009868
11.51193 3.42380 9.38429 0.001786 0.002959 -0.005046
1.17126 5.00059 6.86861 0.000649 -0.012540 0.006588
2.91076 4.39809 8.52117 0.011802 -0.006459 -0.002888
11.82140 7.29761 3.68336 0.001726 -0.005566 0.002023
9.73967 8.41077 8.19169 -0.005337 0.005127 -0.002909
7.79076 10.65116 2.43933 -0.002421 -0.005825 -0.000922
6.36445 12.54894 1.72443 -0.008996 -0.003353 -0.008862
7.86725 1.43968 4.99057 0.002403 0.016091 0.012308
9.30463 13.00511 5.71496 -0.003281 -0.003797 -0.002606
4.01042 2.71462 3.03535 0.005138 0.002853 -0.011223
2.83309 3.45777 0.95931 -0.003658 0.000246 -0.003739
5.86928 1.53466 11.97583 -0.002160 -0.003798 0.000446
7.06761 0.86685 0.61338 -0.005140 0.001814 0.004581
11.26124 6.62424 10.29424 0.011413 0.001795 0.007099
3.74846 2.87148 12.12821 0.006261 -0.006844 0.014363
-----------------------------------------------------------------------------------
total drift: -0.029243 -0.043718 0.008995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4370643580 eV
energy without entropy= -1428.4846092993 energy(sigma->0) = -1428.45291267
d Force = 0.7807831E-04[-0.788E-06, 0.157E-03] d Energy = 0.7125326E-04 0.683E-05
d Force = 0.1088464E+01[ 0.109E+01, 0.109E+01] d Ewald = 0.1088465E+01-0.517E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1979859E-03 (-0.4973403E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5158641 magnetization
free energy = -0.142843726697E+04 energy without entropy= -0.142848475508E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.8030691E-04 (-0.1064299E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5160855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
0.9951
free energy = -0.142843734728E+04 energy without entropy= -0.142848486716E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) : 0.5849128E-05 (-0.2856815E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5160855 magnetization
free energy = -0.142843734143E+04 energy without entropy= -0.142848486037E+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 -57.1058 2 -55.1909 3 -55.2092 4 -57.1265 5 -55.0483
6 -55.2561 7 -55.2720 8 -55.1574 9 -57.1959 10 -57.2173
11 -55.3123 12 -54.3945 13 -54.2757 14 -55.8279 15 -54.3331
16 -54.4471 17 -55.6371 18 -54.2187 19 -54.3145 20 -55.3609
21 -54.3707 22 -54.2066 23 -57.3812 24 -55.4917 25 -55.4863
26 -57.4243 27 -55.3892 28 -55.4969 29 -55.4639 30 -55.3127
31 -57.3607 32 -57.4068 33 -55.2768 34 -54.0792 35 -54.0324
36 -55.3910 37 -53.8427 38 -54.1040 39 -55.5372 40 -54.1037
41 -54.2691 42 -55.2161 43 -54.2311 44 -54.0879 45 -57.2663
46 -55.2942 47 -55.3730 48 -57.2588 49 -55.2404 50 -55.4456
51 -55.2176 52 -55.1641 53 -56.9066 54 -57.4557 55 -55.3362
56 -54.1664 57 -54.2546 58 -55.6633 59 -54.1427 60 -54.2359
61 -55.9393 62 -54.3418 63 -54.5190 64 -55.3608 65 -54.6291
66 -54.4741 67 -57.1732 68 -55.3500 69 -55.3527 70 -57.2397
71 -55.1947 72 -55.2968 73 -55.3427 74 -55.2734 75 -57.2843
76 -57.1336 77 -55.2698 78 -54.1347 79 -54.1865 80 -55.7130
81 -54.0948 82 -54.1488 83 -56.4141 84 -54.9867 85 -54.9805
86 -56.0013 87 -55.1448 88 -54.5842 89 -57.8297 90 -55.5576
91 -55.5650 92 -57.6763 93 -55.3711 94 -55.3978 95 -55.3816
96 -55.3617 97 -57.3062 98 -57.2484 99 -55.3981 100 -54.4980
101 -54.3816 102 -55.8115 103 -54.2636 104 -54.4767 105 -55.4075
106 -53.7379 107 -53.8011 108 -53.5998 109 -53.9316 110 -53.9982
111 -70.2305 112 -70.5695 113 -70.8682 114 -70.8279 115 -70.6451
116 -70.5293 117 -70.5512 118 -70.6551 119 -71.1433 120 -70.7545
121 -77.2273 122 -75.8017 123 -75.7718 124 -75.8990 125 -75.9572
126 -76.8247 127 -76.0550 128 -76.1471 129 -76.1062 130 -76.1147
131 -77.2712 132 -76.0442 133 -75.8956 134 -75.4905 135 -75.7196
136 -77.1593 137 -75.8063 138 -75.9767 139 -75.9735 140 -75.8438
141 -77.0744 142 -76.6562 143 -76.4015 144 -76.0205 145 -75.9394
146 -37.9137 147 -38.0659 148 -37.5825 149 -37.5888 150 -37.7143
151 -37.7284 152 -37.4432 153 -37.4639 154 -37.7107 155 -37.6124
156 -38.3678 157 -38.1738 158 -37.2400 159 -37.3755 160 -36.9221
161 -37.2405 162 -37.2994 163 -37.3816 164 -37.5370 165 -37.3999
166 -38.2481 167 -38.0829 168 -37.2054 169 -37.6805 170 -37.3726
171 -37.3996 172 -37.5821 173 -37.6841 174 -37.9948 175 -37.8357
176 -38.1378 177 -38.2283 178 -37.2349 179 -37.6414 180 -37.3320
181 -37.1626 182 -37.8260 183 -38.0651 184 -38.1436 185 -37.7088
186 -38.2883 187 -38.3230 188 -37.6617 189 -37.6998 190 -37.5576
191 -37.7737 192 -36.8272 193 -36.9924 194 -37.2937 195 -37.5261
196 -39.8158 197 -36.7637
E-fermi : -0.3397 XC(G=0): -7.3938 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9464 2.00000
2 -22.6443 2.00000
3 -22.6292 2.00000
4 -22.5994 2.00000
5 -22.5850 2.00000
6 -22.5374 2.00000
7 -22.5034 2.00000
8 -22.4888 2.00000
9 -22.4210 2.00000
10 -22.3962 2.00000
11 -22.3561 2.00000
12 -22.3522 2.00000
13 -22.3116 2.00000
14 -22.2509 2.00000
15 -22.1815 2.00000
16 -22.0583 2.00000
17 -22.0462 2.00000
18 -21.9320 2.00000
19 -21.8819 2.00000
20 -21.8479 2.00000
21 -21.8403 2.00000
22 -21.8147 2.00000
23 -21.7576 2.00000
24 -21.6968 2.00000
25 -21.4530 2.00000
26 -20.2355 2.00000
27 -19.9149 2.00000
28 -19.8517 2.00000
29 -19.8309 2.00000
30 -19.7336 2.00000
31 -19.6957 2.00000
32 -19.6887 2.00000
33 -19.6613 2.00000
34 -19.6176 2.00000
35 -19.3393 2.00000
36 -18.1205 2.00000
37 -18.0635 2.00000
38 -17.9326 2.00000
39 -17.8973 2.00000
40 -17.7080 2.00000
41 -17.2409 2.00000
42 -17.0913 2.00000
43 -17.0739 2.00000
44 -16.9301 2.00000
45 -16.8602 2.00000
46 -16.8042 2.00000
47 -16.7254 2.00000
48 -16.6485 2.00000
49 -16.5502 2.00000
50 -16.3489 2.00000
51 -15.9769 2.00000
52 -15.9117 2.00000
53 -15.8195 2.00000
54 -15.7104 2.00000
55 -15.5782 2.00000
56 -15.3219 2.00000
57 -15.2294 2.00000
58 -15.2135 2.00000
59 -15.0361 2.00000
60 -14.9644 2.00000
61 -14.9475 2.00000
62 -14.7371 2.00000
63 -14.7038 2.00000
64 -14.6785 2.00000
65 -14.3801 2.00000
66 -14.2892 2.00000
67 -14.2521 2.00000
68 -14.1810 2.00000
69 -14.1523 2.00000
70 -14.1303 2.00000
71 -14.0417 2.00000
72 -13.9910 2.00000
73 -13.9450 2.00000
74 -13.9298 2.00000
75 -13.8824 2.00000
76 -13.8236 2.00000
77 -13.6658 2.00000
78 -13.5884 2.00000
79 -13.4457 2.00000
80 -13.3341 2.00000
81 -12.9972 2.00000
82 -12.8751 2.00000
83 -12.8404 2.00000
84 -12.7485 2.00000
85 -12.6157 2.00000
86 -12.5256 2.00000
87 -12.5132 2.00000
88 -12.4563 2.00000
89 -12.4020 2.00000
90 -12.2412 2.00000
91 -12.1284 2.00000
92 -11.9568 2.00000
93 -11.9297 2.00000
94 -11.6978 2.00000
95 -11.6671 2.00000
96 -11.5739 2.00000
97 -11.4163 2.00000
98 -11.4035 2.00000
99 -11.2702 2.00000
100 -11.1704 2.00000
101 -11.1285 2.00000
102 -11.0251 2.00000
103 -10.9974 2.00000
104 -10.9531 2.00000
105 -10.9328 2.00000
106 -10.8542 2.00000
107 -10.7923 2.00000
108 -10.6429 2.00000
109 -10.6073 2.00000
110 -10.5239 2.00000
111 -10.4998 2.00000
112 -10.4849 2.00000
113 -10.3752 2.00000
114 -10.3328 2.00000
115 -10.2907 2.00000
116 -10.2270 2.00000
117 -10.2177 2.00000
118 -10.1574 2.00000
119 -10.1355 2.00000
120 -10.0580 2.00000
121 -10.0055 2.00000
122 -9.9614 2.00000
123 -9.8731 2.00000
124 -9.7515 2.00000
125 -9.6669 2.00000
126 -9.5265 2.00000
127 -9.4227 2.00000
128 -9.3723 2.00000
129 -9.2809 2.00000
130 -9.1721 2.00000
131 -9.1319 2.00000
132 -9.0710 2.00000
133 -9.0540 2.00000
134 -8.9969 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 904.81754 904.81754 904.81754
Ewald -3827.03336 20.34854 -3054.42499 -203.38683 2228.77475 1100.74462
Hartree 5972.06962 9600.94191 6467.17731 -327.92332 1133.17629 199.90339
E(xc) -2772.82452 -2774.80623 -2772.64380 1.00915 5.74484 4.83981
Local -10782.26604-18352.95599-12111.08422 558.77940 -3291.47507 -1221.70230
n-local -1260.35620 -1259.07367 -1258.19327 -8.15838 -0.10345 -5.05017
augment 137.00457 139.33182 140.77212 -0.38850 2.31046 0.22520
Kinetic 11610.14975 11707.63221 11666.82003 -18.47983 -79.14712 -74.94932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4386487 -13.7638797 -16.7592735 1.4516976 -0.7193019 4.0112421
in kB -12.1462525 -9.0668010 -11.0399830 0.9562894 -0.4738320 2.6423606
external PRESSURE = -10.7510122 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.653E+02 0.127E+02 -.856E+01 -.708E+02 -.130E+02 0.101E+02 0.557E+01 0.252E+00 -.157E+01 0.997E-04 0.310E-03 -.341E-03
-.620E+02 -.323E+02 -.491E+02 0.661E+02 0.339E+02 0.529E+02 -.404E+01 -.167E+01 -.383E+01 -.242E-03 0.500E-03 -.873E-04
-.709E+02 -.857E+01 -.314E+02 0.767E+02 0.832E+01 0.301E+02 -.576E+01 0.258E+00 0.134E+01 0.317E-04 0.996E-04 0.142E-03
0.108E+02 -.690E+01 0.422E+02 -.996E+01 0.719E+01 -.481E+02 -.822E+00 -.292E+00 0.588E+01 -.549E-04 -.185E-03 0.567E-04
0.481E+02 -.335E+02 0.472E+02 -.519E+02 0.363E+02 -.506E+02 0.382E+01 -.280E+01 0.335E+01 0.233E-03 -.101E-03 0.190E-03
-.124E+01 0.142E+02 -.592E+02 0.710E+00 -.140E+02 0.649E+02 0.527E+00 -.255E+00 -.568E+01 0.492E-03 -.144E-03 -.151E-03
-.368E+02 0.291E+02 -.386E+02 0.408E+02 -.317E+02 0.418E+02 -.397E+01 0.264E+01 -.324E+01 0.351E-03 0.248E-04 -.629E-03
-.404E+02 -.251E+02 -.937E+01 0.452E+02 0.287E+02 0.947E+01 -.474E+01 -.359E+01 -.992E-01 0.291E-03 -.801E-04 -.297E-04
0.555E+02 0.318E+02 0.182E+02 -.604E+02 -.352E+02 -.183E+02 0.486E+01 0.338E+01 0.110E+00 0.209E-03 -.406E-03 0.404E-04
0.414E+02 0.309E+02 0.391E+02 -.446E+02 -.353E+02 -.416E+02 0.322E+01 0.444E+01 0.244E+01 0.368E-04 -.252E-04 -.178E-04
0.476E+02 0.295E+02 0.120E+02 -.535E+02 -.295E+02 -.128E+02 0.589E+01 0.319E-01 0.843E+00 -.895E-04 -.110E-03 -.140E-03
-.456E+02 -.330E+02 -.473E+02 0.484E+02 0.373E+02 0.501E+02 -.282E+01 -.428E+01 -.278E+01 0.135E-03 0.575E-03 -.500E-03
-.681E+02 -.699E+01 -.522E+02 0.739E+02 0.631E+01 0.538E+02 -.576E+01 0.678E+00 -.156E+01 0.161E-03 0.595E-03 -.561E-03
0.605E+01 -.261E+02 -.576E+02 -.774E+01 0.277E+02 0.628E+02 0.169E+01 -.165E+01 -.517E+01 0.566E-03 -.175E-03 -.378E-03
0.731E+02 0.117E+02 -.273E+00 -.788E+02 -.125E+02 0.142E+01 0.573E+01 0.802E+00 -.115E+01 0.191E-03 -.342E-03 0.161E-03
-.337E+02 -.270E+02 0.652E+02 0.353E+02 0.294E+02 -.703E+02 -.151E+01 -.248E+01 0.516E+01 -.435E-04 0.635E-03 0.467E-03
-.411E+02 -.185E+02 0.142E+02 0.469E+02 0.196E+02 -.152E+02 -.576E+01 -.112E+01 0.998E+00 0.612E-03 -.132E-03 0.809E-03
-.406E+02 0.212E+02 0.631E+02 0.429E+02 -.225E+02 -.684E+02 -.232E+01 0.132E+01 0.526E+01 0.839E-04 0.299E-03 -.241E-04
0.243E+02 -.177E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.239E+01 -.135E+01 -.523E+01 0.161E-03 0.509E-03 -.210E-03
0.227E+02 0.495E+02 0.548E+02 -.228E+02 -.546E+02 -.578E+02 0.729E-01 0.504E+01 0.300E+01 0.248E-03 0.396E-03 -.254E-03
0.381E+02 0.215E+02 0.611E+02 -.416E+02 -.221E+02 -.657E+02 0.354E+01 0.619E+00 0.463E+01 0.297E-03 -.192E-03 0.189E-04
-.513E+00 -.458E+02 -.370E+02 0.433E+00 0.508E+02 0.400E+02 0.818E-01 -.508E+01 -.294E+01 0.133E-03 -.441E-03 0.189E-03
-.279E+02 -.334E+02 -.464E+02 0.313E+02 0.339E+02 0.512E+02 -.336E+01 -.491E+00 -.475E+01 0.228E-03 -.696E-03 -.268E-03
0.377E+02 -.157E+02 -.443E+02 -.397E+02 0.171E+02 0.496E+02 0.207E+01 -.138E+01 -.534E+01 -.666E-03 -.341E-03 -.159E-03
0.438E+02 -.294E+02 -.180E+02 -.486E+02 0.325E+02 0.184E+02 0.482E+01 -.311E+01 -.443E+00 0.581E-04 0.167E-04 -.600E-03
-.142E+02 0.262E+02 0.245E+02 0.164E+02 -.277E+02 -.296E+02 -.220E+01 0.153E+01 0.507E+01 0.119E-03 0.404E-03 -.871E-04
-.399E+02 0.359E+02 0.207E+02 0.449E+02 -.389E+02 -.212E+02 -.494E+01 0.292E+01 0.483E+00 -.677E-04 0.519E-04 -.281E-03
0.564E+02 0.259E+01 0.316E+02 -.620E+02 -.444E+01 -.358E+02 0.560E+01 0.185E+01 0.429E+01 0.153E-03 0.851E-03 0.182E-03
0.908E+01 -.179E+02 0.174E+02 -.120E+02 0.197E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 -.530E-04 0.325E-03 -.617E-03
-----------------------------------------------------------------------------------------------
0.892E+01 0.541E+01 0.601E+02 -.984E-12 0.899E-12 -.125E-11 -.897E+01 -.546E+01 -.600E+02 0.184E-01 0.119E-02 -.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59081 5.98387 11.81563 -0.011273 0.004376 -0.007649
0.29111 6.67940 12.40585 0.001961 -0.000989 0.005072
0.37804 7.95288 11.82569 -0.003537 -0.006371 -0.002374
12.76597 8.06922 10.79839 -0.007166 -0.006916 -0.006730
1.30498 8.89455 12.25587 0.006973 0.002312 0.006468
2.12347 8.47759 13.29855 0.005305 0.000424 0.002003
2.05051 7.19467 0.45662 0.006192 0.004654 0.004732
1.13761 6.24425 0.01659 0.002877 0.000360 0.006499
2.90632 7.16376 1.66994 -0.003279 -0.008160 0.002295
3.02414 9.30648 0.73066 0.002020 0.002786 -0.008543
3.66659 9.06154 3.09575 0.005736 0.003102 -0.000774
4.60073 10.08549 3.23729 -0.007067 -0.006255 -0.001769
4.67931 10.80168 4.43239 0.013322 0.010955 0.003549
3.81945 10.47199 5.47795 -0.005229 -0.005989 0.005612
2.88840 9.43410 5.34357 0.005181 0.011368 0.008889
2.81257 8.72958 4.15650 -0.011791 -0.003343 0.003085
4.46438 12.27376 6.99216 0.004649 0.003368 -0.002779
5.85286 12.37187 7.02167 0.001967 0.003547 -0.000739
6.43745 0.03210 7.58859 -0.000193 -0.000749 0.007556
5.62928 1.04366 8.10929 -0.005954 0.000293 -0.004960
4.23624 0.95260 8.03601 0.003216 -0.004306 0.004118
3.65946 13.29943 7.47384 -0.000675 0.003440 0.002334
7.18412 2.06865 9.80138 0.008678 -0.004663 0.008394
7.30254 3.43840 10.37085 0.005153 0.000140 0.005400
6.34420 4.25146 9.75782 0.004351 -0.003039 0.004311
5.65948 3.45459 8.71913 -0.004821 0.003175 -0.005741
6.13667 5.58111 10.10903 0.002437 0.007444 0.000713
7.00736 6.06393 11.07707 -0.002179 0.001958 0.001036
7.98667 5.25931 11.66511 -0.000868 0.002083 0.002568
8.15945 3.91527 11.35643 -0.000002 -0.007194 0.003383
8.83975 6.11531 12.51571 -0.002676 0.003839 0.000655
7.19856 7.45717 11.55812 0.000562 0.000018 0.000901
9.26266 8.57073 12.48874 0.004636 0.013404 0.001421
10.27258 8.51516 0.05184 -0.002522 -0.004679 -0.004858
11.26725 9.48291 0.06521 0.008090 0.011861 -0.002872
11.23481 10.52964 12.55103 -0.009257 -0.000970 -0.000048
10.19326 10.63037 11.62919 0.015225 0.002695 -0.003330
9.20810 9.64942 11.59135 0.005368 -0.001676 -0.006688
12.59582 11.97188 0.38424 -0.000105 -0.000449 0.001279
0.46487 12.09957 0.75878 0.010246 0.002611 0.003505
0.78465 12.49558 2.06310 0.007786 0.004390 0.011649
13.22567 12.79710 2.95507 0.002904 -0.007047 0.005908
11.89114 12.77641 2.52639 0.009536 0.004797 0.003687
11.57134 12.35041 1.25409 -0.000066 0.007170 0.006673
12.57237 12.31248 5.24732 -0.007025 -0.003930 0.002178
12.62041 13.02959 6.52635 0.009438 0.004004 -0.008638
0.20365 0.47920 6.46249 -0.007837 -0.005834 0.001401
0.69040 0.53034 5.03996 0.000711 0.000309 -0.001568
0.62040 1.17067 7.59643 0.007150 0.004163 -0.001748
13.31892 0.96817 8.74333 -0.004916 -0.007199 0.003050
12.15441 0.20530 8.71668 -0.000283 0.004998 -0.000490
11.79296 12.89062 7.62867 -0.005489 0.000462 0.002041
11.45617 0.31375 10.00944 -0.000592 0.001614 -0.000517
0.04750 1.49430 10.15737 0.003827 -0.001731 -0.003469
11.92421 1.47393 12.16976 0.007378 0.003038 -0.005738
10.57496 1.48634 12.56858 0.003301 -0.002591 -0.003620
10.21317 1.93051 0.43528 -0.003503 -0.010910 -0.011142
11.18695 2.39602 1.32034 -0.002994 -0.002054 -0.005480
12.53153 2.36244 0.94532 0.002829 -0.008749 -0.007930
12.90158 1.89149 13.09251 -0.003362 0.001441 0.004912
9.78868 3.38908 3.06891 -0.019966 0.008945 -0.004136
8.84635 4.02689 2.25478 0.000726 0.000401 0.012549
7.77158 4.70588 2.83360 0.003309 0.001983 -0.001393
7.63092 4.75253 4.21835 0.003380 -0.008089 -0.010063
8.56881 4.09900 5.03002 -0.002975 0.001855 -0.001894
9.63724 3.41615 4.46326 0.003962 -0.002385 -0.009181
5.39379 5.38146 5.37115 0.000591 0.004899 -0.003600
5.12059 6.52213 6.31761 -0.002720 0.003846 0.000258
6.23119 7.37491 6.30891 -0.005763 -0.005324 -0.006341
7.17380 6.88587 5.28136 0.003237 0.004709 -0.005468
6.38117 8.45220 7.17811 -0.000959 0.000799 -0.005572
5.31267 8.65806 8.03800 -0.007775 -0.005474 -0.001436
4.15768 7.87450 7.99752 -0.004806 -0.001503 -0.000641
4.02891 6.77354 7.14835 -0.002425 -0.000720 -0.003092
3.15700 8.49809 8.90794 -0.005387 -0.001053 0.002494
5.11597 9.75691 9.01150 -0.005080 0.006645 0.007850
3.05503 10.78938 9.97627 -0.002655 0.003931 0.002497
1.69292 10.94604 9.69826 0.002202 -0.003324 0.001345
1.02497 12.11598 10.04826 0.002335 -0.005937 -0.001617
1.72983 13.19363 10.59154 -0.004655 0.001563 -0.001974
3.05846 12.99617 10.98098 -0.000489 -0.004662 -0.000009
3.71410 11.79790 10.70050 -0.000617 -0.008986 0.000777
1.49433 3.64497 10.00421 0.026369 0.003134 0.001522
0.09540 3.06777 10.16173 -0.009637 0.005639 0.031335
12.56779 3.59096 9.17606 0.001412 -0.003796 0.001304
12.96395 4.29867 8.09294 -0.024225 0.001925 -0.003247
0.90104 4.52318 7.81099 0.005775 0.001248 -0.011972
1.85917 4.18130 8.70214 0.000006 0.001717 0.001608
11.07107 5.85574 7.88594 0.008295 0.008314 -0.015902
10.86879 6.98851 6.97824 -0.004315 -0.002076 0.006621
11.51382 6.70904 5.76466 -0.005434 0.004615 -0.012040
12.29936 5.46267 5.94530 -0.006091 0.000554 0.000119
11.38929 7.54095 4.65458 -0.001527 -0.004317 -0.000024
10.63169 8.68625 4.87649 0.000362 -0.000444 -0.007089
10.11020 9.01307 6.13003 0.000994 -0.004818 0.012443
10.18810 8.17100 7.22714 -0.007844 -0.000396 -0.007637
9.33480 10.26248 6.01149 -0.005636 0.001417 0.010914
10.10037 9.67560 3.90289 -0.001966 -0.006792 0.003346
8.61525 11.70146 4.13405 0.008390 -0.004749 0.000838
7.81574 11.58960 2.99258 -0.001908 0.005226 0.004068
7.02217 12.66193 2.58446 0.009673 -0.005134 0.007916
7.03220 0.37843 3.33077 0.004532 0.001138 -0.001333
7.87642 0.50281 4.43916 0.004867 -0.005574 0.002322
8.66912 12.91179 4.83659 -0.002721 0.010946 0.003396
5.58326 1.73616 1.93754 0.000090 0.001038 0.010840
4.39503 2.46426 2.04528 0.011819 -0.001194 -0.002783
3.75037 2.87258 0.88016 -0.001770 0.006254 0.024210
4.27072 2.54852 13.02715 -0.002948 -0.005232 -0.009710
5.45429 1.81554 12.94408 -0.000855 -0.000791 0.016851
6.13072 1.41667 0.69301 0.004132 -0.000018 -0.009414
12.04757 6.87722 10.90153 -0.005445 -0.013864 -0.002782
3.41012 8.48130 1.82305 -0.001279 -0.005791 -0.002902
6.19325 2.15563 8.78882 0.000339 0.001840 0.004145
8.39995 7.45145 12.31097 -0.006964 -0.000533 -0.003371
13.40639 13.00927 4.35352 0.005889 0.001763 -0.007857
12.28150 1.05552 10.85482 0.004192 0.000099 -0.009628
6.70336 5.63474 4.86148 -0.008745 0.009946 0.008934
3.75888 9.66402 9.44678 -0.005595 0.002082 0.006165
12.04108 5.02391 7.28873 0.000164 0.005127 -0.000849
9.31042 10.58251 4.65059 0.007806 -0.007898 0.006570
3.77897 11.10139 6.69712 0.002166 -0.004177 -0.010277
12.16492 4.86316 12.06416 -0.004291 -0.008241 0.001183
12.52588 8.97160 10.00844 0.001042 -0.010169 0.004526
3.10602 6.23477 2.43757 -0.000627 0.009300 0.002757
3.33266 10.47906 0.58804 0.001744 -0.002670 0.003786
12.26642 11.47163 12.53432 0.004172 0.003218 0.001925
7.76178 1.05251 10.14695 -0.004183 0.004093 0.004441
4.80177 3.82990 7.93100 0.012531 -0.004177 0.005496
9.76189 5.75752 13.23076 -0.002496 0.001619 0.005267
6.48591 8.42618 11.34285 0.000410 0.004458 0.001620
10.93978 2.77468 2.63153 0.003175 -0.003778 -0.003620
11.96550 11.27762 5.00580 -0.000455 0.002395 -0.002160
1.52009 1.26747 4.53960 0.004149 -0.003899 -0.005528
10.34435 13.32574 10.25735 -0.000950 -0.000514 -0.004930
2.25890 3.72418 10.97270 -0.015737 0.001536 -0.024974
1.23215 1.01232 10.79583 -0.004560 0.003511 0.000328
4.69426 4.43238 5.08484 -0.008143 -0.007142 -0.006034
8.17221 7.44165 4.84407 -0.006493 -0.002983 0.000363
2.01781 8.09787 9.11889 0.001787 0.003103 -0.000024
5.92788 10.59854 9.34873 -0.002848 0.000726 0.001283
6.20867 1.45336 3.13963 -0.008655 0.002273 -0.017501
10.51400 5.64256 8.96149 0.002892 -0.002879 0.003174
13.05068 4.90386 5.16570 -0.000416 -0.003252 -0.006282
8.77989 10.87680 6.91950 -0.003800 0.003450 0.002924
10.24307 9.70116 2.69555 0.003212 0.004186 -0.008974
1.34486 9.90218 11.84857 0.001749 -0.003445 -0.001737
1.04375 5.25891 0.47303 -0.005038 -0.008878 0.004948
5.24136 10.35184 2.39949 0.000957 -0.001425 -0.001697
5.38937 11.62100 4.52842 -0.002948 -0.002427 0.002268
2.20608 9.22050 6.16704 0.001111 0.005630 -0.005636
2.07064 7.94022 4.03890 -0.003998 0.000449 0.001129
6.49453 11.56315 6.67962 -0.000910 -0.001897 -0.000715
7.52122 0.08721 7.67618 -0.001792 -0.000353 0.003866
3.61454 1.73876 8.45828 0.005794 -0.005623 0.001122
2.58212 13.15688 7.46940 -0.003439 0.002785 -0.000747
5.37638 6.19890 9.63408 0.001772 0.004989 0.000411
8.93774 3.30779 11.81885 -0.006437 0.003168 0.001654
10.29596 7.71130 0.77957 -0.001826 0.008035 -0.002173
12.04846 9.44145 0.82255 -0.001066 0.002609 0.005724
10.14862 11.47390 10.94343 0.002576 0.001304 -0.006661
8.40086 9.73475 10.86456 0.009870 -0.000459 0.000866
1.26192 11.83925 0.06278 0.001680 -0.004567 -0.001965
1.82726 12.52594 2.38139 -0.002881 -0.001223 0.002947
11.09504 13.07088 3.21001 0.002817 -0.003083 -0.005336
10.53165 12.28425 0.93769 -0.000927 -0.003040 -0.006096
1.48556 1.83099 7.56681 0.003217 0.002164 0.000838
10.93105 12.22170 7.65952 -0.001568 0.002341 -0.000595
9.80787 1.11325 11.89220 0.000993 0.002830 0.005323
9.16607 1.88869 0.73274 -0.003202 0.002232 0.006831
13.29143 2.68013 1.66110 -0.001724 -0.001174 0.002004
0.48836 1.84971 12.83694 0.004233 0.002149 -0.004503
8.98813 4.06176 1.17836 -0.001280 -0.000039 -0.005252
7.05727 5.23560 2.20145 0.002932 0.001733 0.001320
8.46758 4.15153 6.11668 0.001222 0.001691 -0.006533
10.38317 2.91720 5.08330 0.006012 -0.006323 0.007013
7.25603 9.10187 7.18756 -0.001379 0.001330 -0.000040
3.13334 6.15660 7.12951 -0.005002 0.003220 0.002437
1.11872 10.14533 9.23908 -0.003293 0.003453 0.001354
13.42700 12.14001 9.88585 -0.006106 0.005744 -0.002003
3.58727 0.32809 11.49512 0.003592 0.004342 0.006261
4.75299 11.67690 10.99448 -0.000580 -0.003083 0.004019
13.23729 3.36742 11.17295 0.006536 -0.005323 -0.016937
11.51180 3.42407 9.38414 0.004087 0.002690 -0.004871
1.17131 5.00001 6.86817 -0.001103 -0.011249 0.004796
2.91087 4.39785 8.52076 0.009791 -0.005308 -0.004897
11.82141 7.29748 3.68344 0.001284 -0.005729 0.001686
9.73954 8.41061 8.19164 -0.004387 0.003793 -0.004638
7.79056 10.65096 2.43967 -0.001980 -0.002288 0.001174
6.36440 12.54885 1.72455 -0.008522 -0.003257 -0.008297
7.86725 1.44007 4.99064 0.002014 0.013817 0.010807
9.30453 13.00538 5.71531 -0.004692 -0.003391 -0.004295
4.01071 2.71495 3.03538 0.006054 0.002460 -0.011309
2.83286 3.45786 0.95945 0.000219 -0.001780 -0.002534
5.86902 1.53436 11.97595 -0.004657 -0.002138 0.001651
7.06777 0.86669 0.61352 -0.008237 0.003626 0.002544
11.26122 6.62396 10.29432 0.012408 0.001115 0.007884
3.74831 2.87130 12.12846 0.004413 -0.005707 0.012465
-----------------------------------------------------------------------------------
total drift: -0.029651 -0.048113 0.006674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4373414309 eV
energy without entropy= -1428.4848603714 energy(sigma->0) = -1428.45318108
d Force = 0.2806563E-03[ 0.218E-03, 0.343E-03] d Energy = 0.2770729E-03 0.358E-05
d Force = 0.1119777E+01[ 0.112E+01, 0.112E+01] d Ewald = 0.1119776E+01 0.857E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000277 1 .order -0.000281 -0.000343 -0.000218
(g-gl).g = 0.187E-02 g.g = 0.168E-02 gl.gl = 0.160E-02
g(Force) = 0.168E-02 g(Stress)= 0.000E+00 ortho =-0.367E-05
gamma = 1.16599
trial = 0.20553
opt step = 0.56217 (harmonic = 0.56217) maximal distance =0.00168788
next E = -1428.437534 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.6103101E-04 (-0.1496673E-01)
number of electron 692.0000053 magnetization
augmentation part 29.5151024 magnetization
free energy = -0.142843728625E+04 energy without entropy= -0.142848474253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.2440452E-03 (-0.3204729E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5154384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9828
0.9828
free energy = -0.142843753029E+04 energy without entropy= -0.142848501274E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1741790E-04 (-0.8922990E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5153302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
0.9898 1.9671
free energy = -0.142843751288E+04 energy without entropy= -0.142848500683E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.4421308E-06 (-0.4956786E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5153302 magnetization
free energy = -0.142843751332E+04 energy without entropy= -0.142848495655E+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 -57.1053 2 -55.1910 3 -55.2096 4 -57.1270 5 -55.0488
6 -55.2562 7 -55.2718 8 -55.1569 9 -57.1949 10 -57.2167
11 -55.3123 12 -54.3948 13 -54.2766 14 -55.8280 15 -54.3336
16 -54.4474 17 -55.6376 18 -54.2200 19 -54.3153 20 -55.3616
21 -54.3716 22 -54.2074 23 -57.3815 24 -55.4911 25 -55.4854
26 -57.4249 27 -55.3884 28 -55.4967 29 -55.4638 30 -55.3120
31 -57.3600 32 -57.4067 33 -55.2777 34 -54.0799 35 -54.0337
36 -55.3929 37 -53.8441 38 -54.1051 39 -55.5375 40 -54.1031
41 -54.2689 42 -55.2160 43 -54.2317 44 -54.0880 45 -57.2659
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51 -55.2180 52 -55.1647 53 -56.9065 54 -57.4550 55 -55.3365
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121 -77.2270 122 -75.7996 123 -75.7735 124 -75.8994 125 -75.9576
126 -76.8238 127 -76.0564 128 -76.1503 129 -76.1051 130 -76.1143
131 -77.2717 132 -76.0443 133 -75.8951 134 -75.4904 135 -75.7249
136 -77.1605 137 -75.8043 138 -75.9794 139 -75.9740 140 -75.8450
141 -77.0696 142 -76.6526 143 -76.4005 144 -76.0214 145 -75.9396
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151 -37.7285 152 -37.4433 153 -37.4642 154 -37.7113 155 -37.6129
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161 -37.2401 162 -37.2980 163 -37.3791 164 -37.5368 165 -37.4004
166 -38.2501 167 -38.0830 168 -37.2044 169 -37.6808 170 -37.3720
171 -37.3981 172 -37.5821 173 -37.6825 174 -37.9933 175 -37.8356
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181 -37.1620 182 -37.8216 183 -38.0632 184 -38.1432 185 -37.7086
186 -38.2879 187 -38.3224 188 -37.6600 189 -37.6993 190 -37.5555
191 -37.7715 192 -36.8259 193 -36.9912 194 -37.2922 195 -37.5251
196 -39.8135 197 -36.7659
E-fermi : -0.3391 XC(G=0): -7.3939 alpha+bet : -6.2501
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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.450 -0.025 -0.314 -0.105 -0.002 -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 904.81754 904.81754 904.81754
Ewald -3828.22058 18.45557 -3053.28795 -203.63118 2228.19985 1101.76198
Hartree 5971.07590 9599.60513 6467.73661 -328.13867 1133.01252 200.53126
E(xc) -2772.80050 -2774.78434 -2772.61527 1.00945 5.74380 4.84056
Local -10780.11314-18349.81306-12112.74074 559.20884 -3290.81046 -1223.27999
n-local -1260.30278 -1259.02328 -1258.16126 -8.15607 -0.09667 -5.06154
augment 137.00600 139.33440 140.76762 -0.38706 2.30973 0.22595
Kinetic 11609.95589 11707.56409 11666.61507 -18.45884 -79.14585 -74.93696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5816594 -13.8439517 -16.8683851 1.4464729 -0.7870836 4.0812761
in kB -12.2404592 -9.1195476 -11.1118591 0.9528478 -0.5184825 2.6884947
external PRESSURE = -10.8239553 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.484E+02 -.132E+02 -.764E+02 0.520E+02 0.144E+02 0.786E+02 -.357E+01 -.114E+01 -.224E+01 0.881E-03 -.326E-02 0.154E-02
-.551E+02 0.701E+02 -.962E+02 0.557E+02 -.708E+02 0.968E+02 -.534E+00 0.652E+00 -.585E+00 0.238E-02 -.131E-02 0.165E-02
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-----------------------------------------------------------------------------------------------
0.911E+01 0.552E+01 0.602E+02 -.439E-12 -.409E-12 0.148E-11 -.911E+01 -.554E+01 -.601E+02 -.186E-01 -.227E-01 -.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59089 5.98349 11.81614 -0.019856 -0.006052 -0.010238
0.29117 6.67895 12.40635 -0.001758 -0.001624 0.000922
0.37817 7.95220 11.82583 -0.006526 0.001125 -0.004693
12.76598 8.06872 10.79837 -0.004808 -0.015958 -0.000941
1.30502 8.89402 12.25591 0.007040 0.006863 0.004350
2.12331 8.47735 13.29886 0.003991 0.001270 -0.002916
2.05029 7.19454 0.45699 0.006780 0.000786 0.007327
1.13765 6.24397 0.01717 -0.001791 -0.001440 0.001267
2.90600 7.16344 1.67022 0.002845 0.011352 -0.005027
3.02416 9.30616 0.73063 0.004136 0.000098 -0.004512
3.66636 9.06140 3.09577 0.003227 0.000474 -0.002885
4.60056 10.08517 3.23709 0.002379 0.004786 0.006012
4.67971 10.80163 4.43222 0.002425 0.007415 0.009771
3.81937 10.47224 5.47784 -0.001363 -0.009158 0.000201
2.88828 9.43433 5.34338 -0.001003 0.007740 0.010964
2.81203 8.72958 4.15636 -0.005430 0.000720 0.006072
4.46441 12.27404 6.99204 0.003009 -0.004200 -0.000260
5.85296 12.37209 7.02190 0.001275 0.001079 -0.001626
6.43769 0.03221 7.58908 -0.004655 -0.003790 0.004224
5.62942 1.04383 8.10961 -0.004679 -0.001976 -0.005423
4.23634 0.95260 8.03639 0.005960 -0.001895 0.002482
3.65955 13.29951 7.47399 -0.002982 0.008781 0.003834
7.18418 2.06853 9.80177 0.003129 0.019874 0.010494
7.30250 3.43870 10.37137 0.008492 -0.007792 0.003631
6.34435 4.25177 9.75816 0.002407 -0.011586 -0.003211
5.65974 3.45484 8.71901 0.016201 -0.000926 0.017844
6.13690 5.58140 10.10903 0.004734 0.006300 0.004130
7.00748 6.06409 11.07711 -0.004591 0.007397 0.004088
7.98650 5.25954 11.66552 0.008640 0.006556 0.006976
8.15949 3.91554 11.35705 -0.008093 -0.008754 -0.003480
8.83961 6.11587 12.51619 -0.000624 -0.002823 0.004653
7.19838 7.45726 11.55822 0.007403 0.006849 0.003988
9.26273 8.57102 12.48857 0.006607 0.019346 -0.001034
10.27272 8.51564 0.05168 -0.004400 -0.002399 -0.006795
11.26740 9.48337 0.06491 0.006649 0.019830 -0.011709
11.23532 10.53014 12.55038 -0.016473 -0.009102 0.001957
10.19381 10.63048 11.62817 0.014290 -0.000520 -0.000147
9.20836 9.64944 11.59067 0.013036 0.002187 -0.002704
12.59632 11.97192 0.38369 0.011474 0.003791 0.010264
0.46547 12.09944 0.75835 0.012186 0.003874 0.009792
0.78540 12.49533 2.06278 0.003310 0.004789 0.014833
13.22614 12.79676 2.95472 0.010960 -0.004699 0.011478
11.89166 12.77632 2.52595 0.008132 0.005804 0.006578
11.57201 12.35058 1.25349 -0.004428 0.007471 0.012381
12.57232 12.31252 5.24693 0.002272 -0.000200 0.004069
12.62062 13.02979 6.52595 0.000143 -0.000193 -0.003499
0.20385 0.47936 6.46215 -0.008112 -0.004930 0.004174
0.69084 0.53049 5.03993 -0.001680 -0.007612 -0.010633
0.62061 1.17068 7.59615 0.001878 -0.001059 -0.002276
13.31907 0.96813 8.74300 0.004249 -0.001687 0.003515
12.15455 0.20562 8.71635 -0.008043 -0.004681 -0.007371
11.79303 12.89093 7.62835 -0.002975 -0.002405 -0.003612
11.45612 0.31377 10.00874 -0.002862 0.009514 0.021126
0.04803 1.49412 10.15692 -0.010680 0.006111 0.004767
11.92426 1.47394 12.16967 0.009920 0.001052 -0.012748
10.57499 1.48622 12.56860 0.004546 -0.001136 -0.001196
10.21324 1.93026 0.43551 -0.001420 -0.011847 -0.017243
11.18687 2.39573 1.32066 0.008718 -0.003310 -0.014471
12.53160 2.36212 0.94543 0.001979 -0.009652 -0.012789
12.90182 1.89144 13.09238 -0.005853 0.000925 0.005660
9.78889 3.38901 3.06930 -0.028675 0.012005 -0.005223
8.84645 4.02692 2.25504 0.000036 0.000783 0.019195
7.77139 4.70612 2.83340 0.004997 -0.000480 0.003478
7.63036 4.75268 4.21826 0.006471 -0.005120 -0.011734
8.56838 4.09927 5.03009 -0.003021 0.001229 -0.002485
9.63713 3.41618 4.46374 -0.000037 0.001846 -0.013611
5.39303 5.38178 5.37095 -0.002768 -0.007164 -0.007138
5.11994 6.52233 6.31758 -0.004983 0.001433 -0.000278
6.23052 7.37512 6.30897 -0.003214 -0.006553 -0.011067
7.17308 6.88627 5.28120 -0.010524 -0.007891 0.003796
6.38068 8.45240 7.17809 -0.002775 -0.005147 -0.006521
5.31225 8.65814 8.03791 -0.011659 -0.004102 0.003810
4.15723 7.87453 7.99741 -0.009272 0.002944 0.006132
4.02821 6.77359 7.14830 0.003819 0.003074 -0.002115
3.15636 8.49808 8.90816 0.016928 0.002942 -0.002935
5.11576 9.75694 9.01158 -0.014318 0.000359 0.007597
3.05473 10.78947 9.97658 -0.000669 -0.003503 -0.003280
1.69264 10.94610 9.69826 0.003477 -0.004937 0.002083
1.02485 12.11617 10.04820 0.002190 -0.010046 -0.003462
1.72984 13.19372 10.59142 -0.003795 -0.002212 -0.001198
3.05827 12.99606 10.98120 0.003009 -0.008675 -0.001206
3.71391 11.79778 10.70090 0.002301 -0.011014 -0.000009
1.49503 3.64481 10.00362 -0.025320 0.005144 -0.035994
0.09566 3.06756 10.16150 -0.016249 0.012527 0.029683
12.56774 3.59089 9.17567 0.005520 -0.006425 0.009643
12.96384 4.29876 8.09263 -0.028773 -0.006479 0.002792
0.90058 4.52280 7.81027 0.026571 0.004360 -0.006300
1.85915 4.18148 8.70135 -0.001545 -0.003863 0.001547
11.07126 5.85592 7.88571 -0.011598 -0.005480 0.020250
10.86840 6.98819 6.97793 0.000821 -0.008172 0.009381
11.51352 6.70872 5.76448 -0.005027 0.003996 -0.009538
12.29905 5.46252 5.94533 0.004576 -0.008621 -0.011856
11.38894 7.54063 4.65459 0.004121 -0.004617 -0.008909
10.63149 8.68593 4.87629 -0.004878 0.006941 -0.001559
10.11020 9.01272 6.13003 -0.004551 -0.002295 0.008841
10.18782 8.17041 7.22696 -0.012674 0.013340 -0.002779
9.33459 10.26222 6.01172 0.004550 -0.004042 0.011514
10.10028 9.67567 3.90279 0.005108 -0.012374 0.001824
8.61557 11.70162 4.13446 0.001733 0.002449 0.000151
7.81571 11.58958 2.99304 0.002191 0.001933 0.003804
7.02224 12.66193 2.58460 0.009674 0.001314 0.012480
7.03250 0.37878 3.33076 -0.001477 0.001562 -0.002049
7.87640 0.50331 4.43927 0.010378 -0.008400 0.007062
8.66899 12.91232 4.83700 0.003071 -0.002384 0.001229
5.58351 1.73631 1.93744 0.004052 0.003427 0.019901
4.39538 2.46464 2.04528 0.011694 -0.004512 0.007316
3.75026 2.87276 0.88063 -0.009451 0.011275 0.014152
4.27038 2.54851 13.02757 -0.003600 -0.005714 -0.009602
5.45373 1.81546 12.94429 0.012596 -0.008122 0.009906
6.13087 1.41653 0.69283 0.001639 0.000590 0.001618
12.04769 6.87662 10.90164 -0.002795 -0.010397 0.000208
3.41025 8.48099 1.82311 -0.005447 -0.002617 -0.006988
6.19348 2.15584 8.78906 -0.000797 -0.003903 0.002703
8.39993 7.45182 12.31121 -0.011011 -0.003585 -0.007272
13.40698 13.00900 4.35346 0.000276 0.002921 -0.018332
12.28162 1.05557 10.85442 0.000181 -0.003535 -0.008094
6.70266 5.63512 4.86131 -0.008044 0.002180 0.006555
3.75865 9.66393 9.44704 -0.009784 0.005599 0.007105
12.04087 5.02384 7.28882 0.000963 0.011172 -0.012592
9.31082 10.58247 4.65096 -0.002878 0.003296 -0.001203
3.77858 11.10150 6.69717 0.011929 0.003317 -0.015346
12.16465 4.86276 12.06475 0.001660 0.002014 -0.001582
12.52576 8.97095 10.00836 0.002318 -0.005442 0.004516
3.10614 6.23494 2.43792 -0.001028 -0.009531 0.012729
3.33295 10.47858 0.58760 0.000962 0.001009 0.005628
12.26717 11.47204 12.53398 -0.005394 -0.005781 -0.010274
7.76176 1.05270 10.14769 0.000342 -0.008127 0.004360
4.80251 3.83006 7.93088 -0.006945 0.002274 -0.010211
9.76145 5.75811 13.23183 -0.006085 0.001816 -0.003612
6.48598 8.42649 11.34318 -0.002138 0.001555 -0.000807
10.93980 2.77427 2.63171 -0.000072 0.000404 0.003956
11.96552 11.27768 5.00530 -0.002056 0.002184 0.000543
1.52074 1.26720 4.53931 0.002240 -0.000512 -0.002997
10.34414 13.32609 10.25720 0.009044 0.000019 -0.012478
2.25857 3.72448 10.97173 0.028152 0.002874 0.022593
1.23235 1.01231 10.79556 -0.003353 0.006777 0.001607
4.69347 4.43248 5.08457 0.002784 0.005568 -0.000618
8.17153 7.44159 4.84419 0.012058 0.009329 -0.006790
2.01738 8.09796 9.11924 -0.010337 -0.002011 0.001123
5.92754 10.59851 9.34897 0.003015 0.003742 0.000442
6.20915 1.45416 3.14007 -0.011276 -0.007179 -0.037966
10.51421 5.64256 8.96181 0.016118 0.005979 -0.026200
13.05045 4.90353 5.16560 -0.009807 0.004456 0.004370
8.77992 10.87670 6.91976 -0.005485 0.002551 0.002304
10.24330 9.70143 2.69538 -0.000878 0.004964 0.000728
1.34506 9.90158 11.84805 0.001408 -0.007760 0.001024
1.04370 5.25861 0.47337 -0.004326 -0.010755 0.007529
5.24147 10.35152 2.39937 -0.001852 -0.003993 -0.000373
5.38994 11.62090 4.52870 -0.005375 -0.006251 -0.001234
2.20587 9.22068 6.16701 0.005038 0.007744 -0.009897
2.07006 7.94019 4.03865 -0.002659 0.002413 0.002870
6.49449 11.56317 6.67990 -0.001152 -0.000157 -0.000146
7.52147 0.08708 7.67679 -0.002253 0.000158 0.003841
3.61483 1.73892 8.45872 0.004879 -0.007089 0.000560
2.58216 13.15716 7.46955 -0.002547 0.001964 -0.000825
5.37686 6.19915 9.63408 -0.003140 0.008905 -0.002944
8.93746 3.30795 11.81954 -0.002632 0.001351 0.003769
10.29603 7.71194 0.77957 -0.001790 0.008283 -0.002181
12.04853 9.44205 0.82221 0.000642 0.002115 0.008202
10.14916 11.47363 10.94181 0.002939 -0.000384 -0.003686
8.40116 9.73461 10.86371 0.011637 -0.000539 0.002842
1.26270 11.83929 0.06253 0.000755 -0.005501 -0.003635
1.82807 12.52572 2.38166 -0.010214 -0.001905 -0.001576
11.09557 13.07087 3.20973 0.004951 -0.004544 -0.008896
10.53240 12.28459 0.93695 -0.002713 -0.003017 -0.005812
1.48575 1.83069 7.56651 0.008435 0.006640 0.001576
10.93117 12.22179 7.65926 0.001058 0.005238 -0.000815
9.80791 1.11313 11.89213 0.002011 0.003612 0.007165
9.16627 1.88820 0.73312 -0.006397 0.002461 0.006554
13.29178 2.67939 1.66112 -0.003367 -0.000166 0.002683
0.48871 1.84969 12.83631 -0.002971 0.002911 -0.000053
8.98823 4.06186 1.17873 0.000276 -0.000927 -0.008446
7.05702 5.23590 2.20104 0.007931 -0.001932 0.004191
8.46700 4.15191 6.11684 0.001312 0.001494 -0.009870
10.38284 2.91729 5.08418 0.004558 -0.005330 0.005551
7.25557 9.10174 7.18761 0.002978 0.005158 -0.000143
3.13267 6.15686 7.12965 -0.008798 -0.000136 0.001827
1.11843 10.14516 9.23915 -0.001088 0.007791 0.003220
13.42692 12.14013 9.88583 -0.007827 0.006961 -0.002146
3.58709 0.32750 11.49570 0.005518 0.010428 0.008318
4.75283 11.67621 10.99509 -0.005612 -0.000463 0.003124
13.23708 3.36766 11.17291 0.013359 -0.010099 -0.028887
11.51159 3.42452 9.38388 0.007914 0.002037 -0.004385
1.17138 4.99900 6.86740 -0.003974 -0.008439 0.001248
2.91105 4.39743 8.52006 0.006636 -0.003087 -0.008267
11.82144 7.29727 3.68358 0.000547 -0.005932 0.001231
9.73932 8.41033 8.19155 -0.002525 0.001481 -0.007821
7.79021 10.65062 2.44025 -0.001071 0.004543 0.005129
6.36433 12.54870 1.72476 -0.007227 -0.003097 -0.006659
7.86725 1.44074 4.99075 0.001302 0.009509 0.008110
9.30435 13.00584 5.71591 -0.007137 -0.002981 -0.007425
4.01123 2.71551 3.03544 0.007407 0.001564 -0.011198
2.83246 3.45802 0.95968 0.006639 -0.005365 -0.000678
5.86858 1.53384 11.97617 -0.009041 0.000937 0.004032
7.06805 0.86641 0.61377 -0.013472 0.006673 -0.001047
11.26120 6.62348 10.29447 0.013631 -0.000246 0.008994
3.74805 2.87099 12.12891 0.000964 -0.003546 0.008632
-----------------------------------------------------------------------------------
total drift: -0.021333 -0.042495 -0.002075
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4375133185 eV
energy without entropy= -1428.4849565460 energy(sigma->0) = -1428.45332773
d Force = 0.1444502E-03[-0.892E-04, 0.378E-03] d Energy = 0.1718876E-03-0.274E-04
d Force = 0.1943134E+01[ 0.194E+01, 0.194E+01] d Ewald = 0.1943134E+01-0.315E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1797794E-03 (-0.7632986E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5146396 magnetization
free energy = -0.142843769266E+04 energy without entropy= -0.142848508376E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1268816E-03 (-0.1621177E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5147108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
0.9554
free energy = -0.142843781954E+04 energy without entropy= -0.142848524648E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.9386335E-05 (-0.4039734E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5147108 magnetization
free energy = -0.142843781015E+04 energy without entropy= -0.142848519830E+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 -57.1059 2 -55.1910 3 -55.2093 4 -57.1265 5 -55.0483
6 -55.2562 7 -55.2723 8 -55.1578 9 -57.1952 10 -57.2166
11 -55.3121 12 -54.3946 13 -54.2765 14 -55.8278 15 -54.3332
16 -54.4478 17 -55.6377 18 -54.2201 19 -54.3156 20 -55.3617
21 -54.3716 22 -54.2077 23 -57.3817 24 -55.4916 25 -55.4860
26 -57.4246 27 -55.3889 28 -55.4967 29 -55.4639 30 -55.3123
31 -57.3599 32 -57.4067 33 -55.2771 34 -54.0792 35 -54.0327
36 -55.3917 37 -53.8444 38 -54.1050 39 -55.5363 40 -54.1029
41 -54.2686 42 -55.2149 43 -54.2302 44 -54.0865 45 -57.2655
46 -55.2947 47 -55.3735 48 -57.2585 49 -55.2406 50 -55.4461
51 -55.2182 52 -55.1645 53 -56.9061 54 -57.4549 55 -55.3356
56 -54.1658 57 -54.2540 58 -55.6631 59 -54.1425 60 -54.2359
61 -55.9399 62 -54.3421 63 -54.5201 64 -55.3619 65 -54.6299
66 -54.4759 67 -57.1730 68 -55.3502 69 -55.3526 70 -57.2392
71 -55.1947 72 -55.2968 73 -55.3430 74 -55.2733 75 -57.2846
76 -57.1336 77 -55.2699 78 -54.1353 79 -54.1871 80 -55.7138
81 -54.0950 82 -54.1491 83 -56.4142 84 -54.9857 85 -54.9797
86 -56.0010 87 -55.1450 88 -54.5852 89 -57.8293 90 -55.5576
91 -55.5652 92 -57.6771 93 -55.3711 94 -55.3987 95 -55.3818
96 -55.3616 97 -57.3070 98 -57.2489 99 -55.3980 100 -54.4983
101 -54.3823 102 -55.8110 103 -54.2636 104 -54.4768 105 -55.4068
106 -53.7368 107 -53.8016 108 -53.5997 109 -53.9315 110 -53.9984
111 -70.2304 112 -70.5671 113 -70.8678 114 -70.8269 115 -70.6420
116 -70.5264 117 -70.5507 118 -70.6543 119 -71.1451 120 -70.7545
121 -77.2266 122 -75.8006 123 -75.7726 124 -75.8993 125 -75.9574
126 -76.8248 127 -76.0563 128 -76.1485 129 -76.1048 130 -76.1146
131 -77.2702 132 -76.0442 133 -75.8958 134 -75.4903 135 -75.7230
136 -77.1625 137 -75.8054 138 -75.9769 139 -75.9745 140 -75.8444
141 -77.0729 142 -76.6540 143 -76.4019 144 -76.0219 145 -75.9393
146 -37.9130 147 -38.0671 148 -37.5806 149 -37.5896 150 -37.7131
151 -37.7295 152 -37.4430 153 -37.4645 154 -37.7118 155 -37.6130
156 -38.3702 157 -38.1753 158 -37.2400 159 -37.3754 160 -36.9218
161 -37.2405 162 -37.2985 163 -37.3803 164 -37.5355 165 -37.3989
166 -38.2510 167 -38.0831 168 -37.2039 169 -37.6798 170 -37.3703
171 -37.3963 172 -37.5788 173 -37.6825 174 -37.9937 175 -37.8342
176 -38.1399 177 -38.2298 178 -37.2347 179 -37.6416 180 -37.3326
181 -37.1622 182 -37.8254 183 -38.0625 184 -38.1467 185 -37.7080
186 -38.2891 187 -38.3228 188 -37.6584 189 -37.6957 190 -37.5539
191 -37.7723 192 -36.8265 193 -36.9936 194 -37.2908 195 -37.5262
196 -39.8161 197 -36.7685
E-fermi : -0.3387 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9459 2.00000
2 -22.6486 2.00000
3 -22.6262 2.00000
4 -22.5965 2.00000
5 -22.5863 2.00000
6 -22.5367 2.00000
7 -22.4999 2.00000
8 -22.4875 2.00000
9 -22.4199 2.00000
10 -22.3950 2.00000
11 -22.3562 2.00000
12 -22.3528 2.00000
13 -22.3114 2.00000
14 -22.2512 2.00000
15 -22.1807 2.00000
16 -22.0605 2.00000
17 -22.0453 2.00000
18 -21.9312 2.00000
19 -21.8815 2.00000
20 -21.8494 2.00000
21 -21.8408 2.00000
22 -21.8132 2.00000
23 -21.7567 2.00000
24 -21.6964 2.00000
25 -21.4622 2.00000
26 -20.2379 2.00000
27 -19.9148 2.00000
28 -19.8506 2.00000
29 -19.8299 2.00000
30 -19.7304 2.00000
31 -19.6922 2.00000
32 -19.6880 2.00000
33 -19.6598 2.00000
34 -19.6161 2.00000
35 -19.3385 2.00000
36 -18.1216 2.00000
37 -18.0632 2.00000
38 -17.9324 2.00000
39 -17.8971 2.00000
40 -17.7085 2.00000
41 -17.2390 2.00000
42 -17.0901 2.00000
43 -17.0728 2.00000
44 -16.9281 2.00000
45 -16.8583 2.00000
46 -16.8024 2.00000
47 -16.7252 2.00000
48 -16.6472 2.00000
49 -16.5488 2.00000
50 -16.3477 2.00000
51 -15.9760 2.00000
52 -15.9107 2.00000
53 -15.8184 2.00000
54 -15.7093 2.00000
55 -15.5778 2.00000
56 -15.3216 2.00000
57 -15.2315 2.00000
58 -15.2139 2.00000
59 -15.0371 2.00000
60 -14.9646 2.00000
61 -14.9474 2.00000
62 -14.7362 2.00000
63 -14.7029 2.00000
64 -14.6775 2.00000
65 -14.3786 2.00000
66 -14.2879 2.00000
67 -14.2505 2.00000
68 -14.1797 2.00000
69 -14.1510 2.00000
70 -14.1295 2.00000
71 -14.0409 2.00000
72 -13.9893 2.00000
73 -13.9433 2.00000
74 -13.9299 2.00000
75 -13.8812 2.00000
76 -13.8222 2.00000
77 -13.6651 2.00000
78 -13.5887 2.00000
79 -13.4448 2.00000
80 -13.3330 2.00000
81 -12.9969 2.00000
82 -12.8745 2.00000
83 -12.8418 2.00000
84 -12.7476 2.00000
85 -12.6146 2.00000
86 -12.5257 2.00000
87 -12.5132 2.00000
88 -12.4555 2.00000
89 -12.4018 2.00000
90 -12.2412 2.00000
91 -12.1289 2.00000
92 -11.9571 2.00000
93 -11.9292 2.00000
94 -11.6969 2.00000
95 -11.6668 2.00000
96 -11.5725 2.00000
97 -11.4159 2.00000
98 -11.4026 2.00000
99 -11.2699 2.00000
100 -11.1699 2.00000
101 -11.1267 2.00000
102 -11.0242 2.00000
103 -10.9959 2.00000
104 -10.9529 2.00000
105 -10.9321 2.00000
106 -10.8526 2.00000
107 -10.7917 2.00000
108 -10.6431 2.00000
109 -10.6071 2.00000
110 -10.5231 2.00000
111 -10.4993 2.00000
112 -10.4841 2.00000
113 -10.3747 2.00000
114 -10.3328 2.00000
115 -10.2903 2.00000
116 -10.2273 2.00000
117 -10.2173 2.00000
118 -10.1574 2.00000
119 -10.1342 2.00000
120 -10.0584 2.00000
121 -10.0044 2.00000
122 -9.9614 2.00000
123 -9.8726 2.00000
124 -9.7505 2.00000
125 -9.6663 2.00000
126 -9.5256 2.00000
127 -9.4219 2.00000
128 -9.3714 2.00000
129 -9.2799 2.00000
130 -9.1708 2.00000
131 -9.1319 2.00000
132 -9.0700 2.00000
133 -9.0528 2.00000
134 -8.9967 2.00000
135 -8.9055 2.00000
136 -8.8106 2.00000
137 -8.7707 2.00000
138 -8.7529 2.00000
139 -8.7395 2.00000
140 -8.6588 2.00000
141 -8.6494 2.00000
142 -8.4221 2.00000
143 -8.3562 2.00000
144 -8.3008 2.00000
145 -8.2352 2.00000
146 -8.0946 2.00000
147 -8.0613 2.00000
148 -8.0379 2.00000
149 -7.9679 2.00000
150 -7.8645 2.00000
151 -7.8181 2.00000
152 -7.8020 2.00000
153 -7.7537 2.00000
154 -7.7429 2.00000
155 -7.6711 2.00000
156 -7.6279 2.00000
157 -7.5836 2.00000
158 -7.5279 2.00000
159 -7.4846 2.00000
160 -7.3807 2.00000
161 -7.3436 2.00000
162 -7.2987 2.00000
163 -7.2537 2.00000
164 -7.1682 2.00000
165 -7.1504 2.00000
166 -7.1123 2.00000
167 -7.0969 2.00000
168 -7.0755 2.00000
169 -7.0702 2.00000
170 -7.0570 2.00000
171 -7.0055 2.00000
172 -6.9852 2.00000
173 -6.9715 2.00000
174 -6.9610 2.00000
175 -6.9206 2.00000
176 -6.8882 2.00000
177 -6.8684 2.00000
178 -6.8462 2.00000
179 -6.8096 2.00000
180 -6.7756 2.00000
181 -6.7652 2.00000
182 -6.7507 2.00000
183 -6.7001 2.00000
184 -6.6923 2.00000
185 -6.6415 2.00000
186 -6.6370 2.00000
187 -6.6139 2.00000
188 -6.5888 2.00000
189 -6.5385 2.00000
190 -6.5263 2.00000
191 -6.4721 2.00000
192 -6.4316 2.00000
193 -6.4115 2.00000
194 -6.3888 2.00000
195 -6.3526 2.00000
196 -6.3323 2.00000
197 -6.3284 2.00000
198 -6.3099 2.00000
199 -6.2908 2.00000
200 -6.2461 2.00000
201 -6.2266 2.00000
202 -6.1822 2.00000
203 -6.1475 2.00000
204 -6.1337 2.00000
205 -6.1020 2.00000
206 -6.0778 2.00000
207 -6.0624 2.00000
208 -6.0525 2.00000
209 -6.0051 2.00000
210 -5.9842 2.00000
211 -5.9613 2.00000
212 -5.9485 2.00000
213 -5.9046 2.00000
214 -5.8963 2.00000
215 -5.8707 2.00000
216 -5.8594 2.00000
217 -5.8439 2.00000
218 -5.8184 2.00000
219 -5.8076 2.00000
220 -5.7779 2.00000
221 -5.7514 2.00000
222 -5.7236 2.00000
223 -5.7068 2.00000
224 -5.6629 2.00000
225 -5.6439 2.00000
226 -5.6328 2.00000
227 -5.5912 2.00000
228 -5.5703 2.00000
229 -5.5274 2.00000
230 -5.5039 2.00000
231 -5.4868 2.00000
232 -5.4695 2.00000
233 -5.4645 2.00000
234 -5.4146 2.00000
235 -5.4053 2.00000
236 -5.3510 2.00000
237 -5.3248 2.00000
238 -5.3058 2.00000
239 -5.2770 2.00000
240 -5.2585 2.00000
241 -5.2359 2.00000
242 -5.2078 2.00000
243 -5.1872 2.00000
244 -5.1561 2.00000
245 -5.1334 2.00000
246 -5.1231 2.00000
247 -5.0729 2.00000
248 -5.0533 2.00000
249 -5.0459 2.00000
250 -5.0288 2.00000
251 -5.0091 2.00000
252 -4.9608 2.00000
253 -4.9280 2.00000
254 -4.9181 2.00000
255 -4.8868 2.00000
256 -4.8665 2.00000
257 -4.8028 2.00000
258 -4.7893 2.00000
259 -4.7714 2.00000
260 -4.7370 2.00000
261 -4.7229 2.00000
262 -4.6835 2.00000
263 -4.6460 2.00000
264 -4.5955 2.00000
265 -4.5790 2.00000
266 -4.5134 2.00000
267 -4.4420 2.00000
268 -4.3530 2.00000
269 -4.2882 2.00000
270 -4.2690 2.00000
271 -4.2477 2.00000
272 -4.1019 2.00000
273 -4.0975 2.00000
274 -4.0605 2.00000
275 -4.0342 2.00000
276 -3.9486 2.00000
277 -3.9427 2.00000
278 -3.8202 2.00000
279 -3.7681 2.00000
280 -3.6547 2.00000
281 -3.5605 2.00000
282 -3.5216 2.00000
283 -3.4105 2.00000
284 -3.3994 2.00000
285 -3.3717 2.00000
286 -3.3523 2.00000
287 -3.2153 2.00000
288 -3.0905 2.00000
289 -3.0178 2.00000
290 -2.9393 2.00000
291 -2.8865 2.00000
292 -2.8577 2.00000
293 -2.8286 2.00000
294 -2.8230 2.00000
295 -2.8029 2.00000
296 -2.7683 2.00000
297 -2.7355 2.00000
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299 -2.6983 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.450 -0.025 -0.314 -0.105 -0.002 -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 904.81754 904.81754 904.81754
Ewald -3829.35442 16.89904 -3051.93722 -203.78864 2227.54516 1102.66327
Hartree 5970.37424 9598.45513 6468.26357 -328.31998 1132.81034 201.08631
E(xc) -2772.78665 -2774.77137 -2772.59587 1.00981 5.74215 4.84231
Local -10778.35945-18347.16583-12114.51321 559.52591 -3290.03781 -1224.67117
n-local -1260.27066 -1258.99631 -1258.16229 -8.15532 -0.10040 -5.05497
augment 137.00956 139.33726 140.76838 -0.38593 2.31104 0.22495
Kinetic 11609.86272 11707.50654 11666.45356 -18.45520 -79.10045 -74.99470
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7070998 -13.9179912 -16.9055337 1.4306515 -0.8299690 4.0959911
in kB -12.3230917 -9.1683202 -11.1363303 0.9424256 -0.5467327 2.6981881
external PRESSURE = -10.8759141 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.564E+02 0.259E+01 0.315E+02 -.620E+02 -.444E+01 -.358E+02 0.560E+01 0.184E+01 0.429E+01 -.450E-03 0.578E-03 -.437E-03
0.912E+01 -.179E+02 0.175E+02 -.121E+02 0.197E+02 -.223E+02 0.292E+01 -.182E+01 0.485E+01 0.531E-03 0.208E-03 -.521E-03
-----------------------------------------------------------------------------------------------
0.911E+01 0.552E+01 0.603E+02 0.298E-12 -.107E-13 0.103E-11 -.914E+01 -.554E+01 -.602E+02 0.226E-02 -.126E-01 -.507E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59071 5.98315 11.81638 -0.013640 -0.005618 -0.006340
0.29119 6.67862 12.40671 -0.006434 -0.000832 -0.002668
0.37819 7.95174 11.82588 -0.002248 0.004820 -0.001190
12.76594 8.06819 10.79835 -0.000912 -0.015202 0.002059
1.30512 8.89375 12.25599 0.000967 -0.000634 -0.000024
2.12325 8.47719 13.29904 0.003406 0.000645 -0.004341
2.05021 7.19446 0.45733 0.002036 -0.003942 0.005414
1.13765 6.24377 0.01758 -0.003191 -0.003545 0.002557
2.90581 7.16334 1.67035 0.009635 0.006827 0.004571
3.02423 9.30594 0.73055 0.004495 -0.002189 -0.003434
3.66624 9.06131 3.09575 -0.001751 -0.001940 0.000033
4.60048 10.08501 3.23702 0.008398 0.010830 0.010050
4.68002 10.80168 4.43222 -0.008315 -0.003372 0.008379
3.81930 10.47231 5.47777 0.006141 -0.004294 -0.003517
2.88818 9.43457 5.34337 -0.005509 -0.000003 0.001722
2.81160 8.72958 4.15633 0.001753 0.007686 0.005645
4.46447 12.27418 6.99196 -0.000876 -0.002334 0.002595
5.85304 12.37225 7.02204 0.000346 -0.002452 -0.001409
6.43780 0.03224 7.58947 -0.004203 -0.004602 0.002735
5.62946 1.04393 8.10977 0.002152 -0.001328 -0.001682
4.23647 0.95258 8.03669 0.002805 0.000299 0.002611
3.65957 13.29966 7.47414 -0.001163 0.003782 0.001641
7.18426 2.06868 9.80216 0.004651 0.011155 0.011368
7.30257 3.43882 10.37177 0.004102 -0.008328 -0.000307
6.34449 4.25186 9.75835 0.003443 -0.005581 -0.001479
5.66012 3.45501 8.71913 0.007474 -0.001071 0.009401
6.13711 5.58167 10.10907 0.003380 -0.000987 0.000732
7.00751 6.06429 11.07718 -0.000796 0.006980 0.008150
7.98649 5.25978 11.66589 0.007128 0.001396 0.003993
8.15942 3.91563 11.35744 -0.008399 -0.000964 0.001160
8.83951 6.11622 12.51658 -0.004861 -0.004531 0.003029
7.19834 7.45740 11.55834 0.007656 0.011370 0.003984
9.26285 8.57145 12.48843 0.001644 0.010455 -0.002498
10.27277 8.51594 0.05148 0.003062 0.008170 -0.006581
11.26759 9.48391 0.06457 0.000508 0.006552 -0.006508
11.23548 10.53038 12.54995 -0.006387 -0.002674 0.000262
10.19435 10.63056 11.62747 0.005110 -0.003357 -0.007099
9.20869 9.64947 11.59016 0.017197 0.006989 -0.004782
12.59680 11.97200 0.38343 0.011749 0.005749 0.010309
0.46603 12.09939 0.75817 0.011611 0.004097 0.010871
0.78596 12.49522 2.06273 -0.000160 0.002642 0.011317
13.22659 12.79648 2.95460 0.011549 -0.003062 0.007045
11.89211 12.77632 2.52572 0.008556 0.004794 0.005294
11.57242 12.35079 1.25322 0.000941 0.005513 0.007537
12.57231 12.31255 5.24671 0.008029 0.002087 -0.000445
12.62077 13.02993 6.52563 -0.008236 -0.003587 0.001153
0.20389 0.47941 6.46197 -0.002919 -0.002016 -0.000206
0.69112 0.53050 5.03979 -0.000599 -0.010282 -0.015062
0.62078 1.17067 7.59593 -0.000086 -0.002195 0.000717
13.31923 0.96809 8.74281 0.004977 -0.000215 -0.000558
12.15455 0.20578 8.71604 -0.008562 -0.004040 -0.004799
11.79305 12.89112 7.62809 -0.000378 -0.001771 -0.007029
11.45605 0.31389 10.00850 0.003593 0.012096 0.016238
0.04827 1.49406 10.15666 -0.016427 0.008828 0.007804
11.92442 1.47396 12.16946 0.006389 0.000606 -0.010804
10.57507 1.48612 12.56860 0.007830 -0.003195 -0.006307
10.21327 1.92995 0.43546 -0.000671 -0.008511 -0.008688
11.18691 2.39549 1.32071 0.007504 -0.004984 -0.014787
12.53168 2.36179 0.94536 0.003856 -0.006309 -0.004251
12.90192 1.89142 13.09235 -0.000058 -0.003319 -0.005578
9.78871 3.38910 3.06951 -0.013351 0.002152 -0.002103
8.84652 4.02696 2.25544 -0.004645 0.005454 -0.001249
7.77131 4.70628 2.83330 0.001393 0.000944 0.004225
7.63006 4.75273 4.21807 0.001954 0.001679 -0.002694
8.56806 4.09947 5.03011 0.001614 -0.002249 -0.005516
9.63705 3.41622 4.46391 -0.003297 0.003601 -0.003779
5.39247 5.38192 5.37073 -0.002982 -0.003680 -0.004157
5.11943 6.52249 6.31756 -0.006007 -0.002175 -0.004460
6.23002 7.37519 6.30889 -0.003029 -0.001028 -0.009608
7.17247 6.88645 5.28112 -0.000092 -0.005317 -0.000539
6.38032 8.45249 7.17800 -0.006588 -0.006260 -0.004984
5.31183 8.65814 8.03790 -0.007539 -0.000229 0.003709
4.15681 7.87458 7.99741 -0.009902 0.003692 0.006086
4.02778 6.77366 7.14825 -0.000240 0.003996 -0.000018
3.15612 8.49811 8.90827 0.004199 0.000525 0.000737
5.11544 9.75697 9.01173 -0.009882 0.001979 0.007458
3.05452 10.78949 9.97676 -0.000236 -0.007012 -0.003920
1.69248 10.94609 9.69828 0.002700 -0.004439 0.002570
1.02480 12.11618 10.04812 -0.002358 -0.007101 -0.003556
1.72980 13.19375 10.59132 -0.000628 -0.004679 -0.000283
3.05817 12.99589 10.98134 0.004884 -0.005367 0.002016
3.71382 11.79757 10.70117 -0.000410 -0.009290 0.001667
1.49522 3.64476 10.00280 -0.026361 0.005977 -0.006177
0.09566 3.06756 10.16169 -0.008198 0.010034 0.002497
12.56777 3.59077 9.17552 0.000663 -0.004588 0.011600
12.96343 4.29875 8.09245 -0.008532 -0.008132 -0.000028
0.90057 4.52258 7.80970 0.014056 -0.001317 0.001920
1.85911 4.18156 8.70083 0.006284 -0.006826 -0.002518
11.07126 5.85597 7.88579 -0.006067 -0.004817 0.002960
10.86813 6.98787 6.97783 -0.001543 -0.000960 0.004659
11.51325 6.70854 5.76425 -0.006988 -0.001238 -0.001184
12.29889 5.46232 5.94520 -0.003578 -0.001527 -0.007326
11.38874 7.54035 4.65449 -0.000016 0.002209 -0.009997
10.63131 8.68579 4.87614 -0.003481 0.001075 0.003848
10.11015 9.01245 6.13013 -0.008112 0.002994 -0.002549
10.18748 8.17015 7.22681 -0.008709 0.005118 0.001434
9.33450 10.26199 6.01202 0.006921 -0.001016 0.006390
10.10028 9.67558 3.90274 0.004871 -0.007724 -0.000243
8.61582 11.70175 4.13475 -0.002155 0.004422 -0.000138
7.81571 11.58959 2.99340 0.005994 -0.001812 0.005450
7.02241 12.66194 2.58483 0.000390 0.006711 0.003938
7.03269 0.37903 3.33074 -0.000680 0.001905 0.001295
7.87651 0.50356 4.43943 0.004783 0.003330 0.006767
8.66894 12.91265 4.83730 0.007244 -0.011604 -0.000010
5.58374 1.73645 1.93760 0.005778 0.003865 0.004076
4.39576 2.46485 2.04537 0.006391 -0.000505 0.008493
3.75007 2.87301 0.88112 0.002260 0.003955 -0.004256
4.27011 2.54845 13.02775 -0.001318 -0.007222 0.010149
5.45349 1.81531 12.94454 0.010653 -0.007429 0.002099
6.13099 1.41645 0.69272 -0.004474 0.003637 0.017236
12.04774 6.87608 10.90172 0.001317 -0.007435 0.002657
3.41027 8.48075 1.82307 -0.004096 0.000987 -0.004367
6.19363 2.15595 8.78926 0.000709 -0.003497 0.004709
8.39980 7.45204 12.31130 -0.004769 0.003623 -0.004729
13.40740 13.00885 4.35321 -0.001261 0.002342 -0.009172
12.28170 1.05556 10.85405 0.000042 -0.000927 0.000336
6.70207 5.63541 4.86127 -0.002226 -0.007912 -0.002410
3.75837 9.66393 9.44730 -0.008003 0.002019 0.004660
12.04074 5.02392 7.28874 0.001687 0.007365 -0.011479
9.31106 10.58248 4.65119 -0.005428 0.005643 -0.001553
3.77845 11.10161 6.69703 0.013562 0.007871 -0.011989
12.16447 4.86251 12.06514 -0.000259 0.000730 0.000085
12.52570 8.97044 10.00837 0.001037 -0.006571 0.002369
3.10621 6.23495 2.43830 -0.004265 -0.002789 0.006382
3.33316 10.47826 0.58737 0.003625 0.003777 0.004163
12.26762 11.47225 12.53362 -0.006753 -0.006504 -0.008104
7.76174 1.05273 10.14825 -0.004108 -0.000214 0.003201
4.80293 3.83021 7.93068 0.001443 0.001101 -0.004057
9.76108 5.75854 13.23252 -0.004460 0.001958 0.000535
6.48601 8.42672 11.34340 -0.002091 0.000397 -0.000672
10.93982 2.77399 2.63188 -0.005181 0.002404 0.003277
11.96550 11.27775 5.00496 -0.002057 0.003531 0.000848
1.52122 1.26700 4.53908 0.000427 -0.003811 0.000119
10.34411 13.32633 10.25695 0.003668 -0.000566 -0.011606
2.25867 3.72472 10.97132 0.020911 0.002130 0.005377
1.23245 1.01237 10.79540 -0.002457 0.004372 0.000682
4.69296 4.43261 5.08438 0.000824 0.006288 -0.002210
8.17121 7.44165 4.84419 0.002612 0.006498 -0.003451
2.01696 8.09800 9.11950 0.002734 0.002363 -0.001102
5.92734 10.59853 9.34915 -0.001402 -0.000083 -0.000703
6.20935 1.45463 3.13994 -0.002817 -0.013765 -0.029589
10.51454 5.64263 8.96173 0.007175 0.003158 -0.007568
13.05017 4.90336 5.16558 -0.003888 -0.001678 -0.002464
8.77988 10.87666 6.91996 -0.004372 -0.000374 0.001747
10.24346 9.70167 2.69527 -0.001438 0.004718 0.007369
1.34521 9.90107 11.84770 0.001998 -0.005737 0.001315
1.04361 5.25829 0.47369 -0.003421 -0.007576 0.007374
5.24152 10.35126 2.39929 -0.003220 -0.005113 0.000686
5.39027 11.62076 4.52889 -0.003016 -0.004076 -0.002106
2.20578 9.22091 6.16688 0.003256 0.008290 -0.006753
2.06962 7.94021 4.03851 -0.002621 0.003305 0.004102
6.49445 11.56319 6.68010 -0.000690 0.000761 0.000113
7.52162 0.08699 7.67725 -0.003620 0.000392 0.004150
3.61508 1.73895 8.45902 0.004040 -0.006695 0.001158
2.58215 13.15737 7.46965 -0.001656 0.001941 -0.000563
5.37716 6.19942 9.63404 -0.003467 0.009239 -0.003571
8.93723 3.30809 11.82005 -0.000706 -0.000313 0.004945
10.29606 7.71247 0.77955 -0.001770 0.006798 -0.001089
12.04858 9.44250 0.82207 0.000029 0.003313 0.006387
10.14957 11.47345 10.94065 0.004723 -0.002696 -0.001107
8.40150 9.73451 10.86315 0.012376 -0.000447 0.002638
1.26326 11.83925 0.06232 0.000303 -0.005272 -0.002870
1.82852 12.52555 2.38182 -0.008832 -0.002012 -0.002103
11.09600 13.07081 3.20944 0.004277 -0.003671 -0.007457
10.53289 12.28479 0.93637 -0.002831 -0.002145 -0.004587
1.48598 1.83057 7.56633 0.008814 0.006764 0.001303
10.93126 12.22190 7.65907 0.000298 0.005248 -0.001354
9.80797 1.11309 11.89217 0.001648 0.003021 0.006329
9.16634 1.88789 0.73346 -0.004946 0.001815 0.004257
13.29198 2.67888 1.66116 -0.005831 -0.000865 0.000646
0.48891 1.84971 12.83588 -0.008556 0.003625 0.003527
8.98831 4.06192 1.17888 0.000463 -0.001733 -0.000916
7.05694 5.23609 2.20081 0.010603 -0.003678 0.005173
8.46662 4.15218 6.11683 0.000850 0.001647 -0.009252
10.38266 2.91728 5.08485 -0.000130 -0.001984 -0.000180
7.25528 9.10172 7.18765 0.002641 0.005374 -0.000562
3.13211 6.15704 7.12977 -0.007035 0.000347 0.001019
1.11822 10.14513 9.23924 -0.000525 0.007946 0.003311
13.42677 12.14029 9.88580 -0.004969 0.006455 -0.002111
3.58704 0.32721 11.49620 0.003570 0.008518 0.006454
4.75266 11.67572 10.99554 -0.006032 0.000045 0.003345
13.23709 3.36772 11.17254 0.011695 -0.007089 -0.016398
11.51153 3.42486 9.38364 0.007893 0.000434 -0.002637
1.17138 4.99821 6.86688 -0.002719 -0.003987 -0.006827
2.91125 4.39711 8.51947 0.001553 -0.003314 -0.008314
11.82147 7.29706 3.68369 0.001282 -0.006707 -0.002384
9.73913 8.41015 8.19139 -0.003555 0.001501 -0.006524
7.78995 10.65043 2.44071 -0.000539 0.007681 0.007089
6.36419 12.54856 1.72482 -0.000971 -0.002000 0.001411
7.86727 1.44131 4.99092 0.001527 0.001131 0.003741
9.30414 13.00612 5.71624 -0.005769 -0.002286 -0.005451
4.01167 2.71592 3.03534 0.007326 0.001834 -0.006045
2.83226 3.45807 0.95983 0.004513 -0.003258 0.002490
5.86818 1.53350 11.97637 -0.009932 0.001517 0.004335
7.06808 0.86630 0.61393 -0.011808 0.005677 -0.003330
11.26134 6.62315 10.29468 0.007953 -0.002836 0.005154
3.74788 2.87074 12.12931 -0.003835 -0.001086 0.000758
-----------------------------------------------------------------------------------
total drift: -0.027318 -0.041458 -0.003268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4378101510 eV
energy without entropy= -1428.4851982960 energy(sigma->0) = -1428.45360620
d Force = 0.2787259E-03[ 0.200E-03, 0.358E-03] d Energy = 0.2968325E-03-0.181E-04
d Force = 0.1339626E+01[ 0.134E+01, 0.134E+01] d Ewald = 0.1339626E+01-0.172E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000297 1 .order -0.000279 -0.000358 -0.000200
(g-gl).g = 0.171E-02 g.g = 0.174E-02 gl.gl = 0.168E-02
g(Force) = 0.174E-02 g(Stress)= 0.000E+00 ortho =-0.250E-03
gamma = 1.02051
trial = 0.24089
opt step = 0.54587 (harmonic = 0.54587) maximal distance =0.00157742
next E = -1428.437919 (d E = -0.00041)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.9269241E-04 (-0.1206844E-01)
number of electron 692.0000053 magnetization
augmentation part 29.5138042 magnetization
free energy = -0.142843772684E+04 energy without entropy= -0.142848500029E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1857802E-03 (-0.2448329E-03)
number of electron 692.0000053 magnetization
augmentation part 29.5138654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0099
1.0099
free energy = -0.142843791263E+04 energy without entropy= -0.142848523163E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) : 0.1350588E-04 (-0.6786441E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5138448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
0.9590 2.0617
free energy = -0.142843789912E+04 energy without entropy= -0.142848517329E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.5348338E-06 (-0.3532559E-05)
number of electron 692.0000053 magnetization
augmentation part 29.5138448 magnetization
free energy = -0.142843789965E+04 energy without entropy= -0.142848516539E+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 -57.1057 2 -55.1908 3 -55.2097 4 -57.1275 5 -55.0488
6 -55.2561 7 -55.2722 8 -55.1573 9 -57.1939 10 -57.2164
11 -55.3130 12 -54.3956 13 -54.2776 14 -55.8287 15 -54.3338
16 -54.4487 17 -55.6390 18 -54.2212 19 -54.3165 20 -55.3627
21 -54.3723 22 -54.2087 23 -57.3824 24 -55.4920 25 -55.4867
26 -57.4251 27 -55.3893 28 -55.4970 29 -55.4646 30 -55.3126
31 -57.3599 32 -57.4060 33 -55.2772 34 -54.0799 35 -54.0332
36 -55.3912 37 -53.8447 38 -54.1054 39 -55.5349 40 -54.1012
41 -54.2667 42 -55.2131 43 -54.2295 44 -54.0859 45 -57.2652
46 -55.2950 47 -55.3735 48 -57.2578 49 -55.2404 50 -55.4460
51 -55.2179 52 -55.1647 53 -56.9058 54 -57.4547 55 -55.3349
56 -54.1652 57 -54.2535 58 -55.6623 59 -54.1421 60 -54.2356
61 -55.9403 62 -54.3434 63 -54.5214 64 -55.3635 65 -54.6313
66 -54.4778 67 -57.1730 68 -55.3502 69 -55.3529 70 -57.2396
71 -55.1958 72 -55.2978 73 -55.3436 74 -55.2732 75 -57.2848
76 -57.1347 77 -55.2702 78 -54.1356 79 -54.1876 80 -55.7144
81 -54.0957 82 -54.1495 83 -56.4147 84 -54.9859 85 -54.9795
86 -56.0011 87 -55.1454 88 -54.5858 89 -57.8285 90 -55.5573
91 -55.5649 92 -57.6770 93 -55.3709 94 -55.3994 95 -55.3819
96 -55.3614 97 -57.3076 98 -57.2495 99 -55.3995 100 -54.4999
101 -54.3844 102 -55.8127 103 -54.2649 104 -54.4774 105 -55.4066
106 -53.7355 107 -53.8010 108 -53.5995 109 -53.9310 110 -53.9979
111 -70.2310 112 -70.5665 113 -70.8687 114 -70.8262 115 -70.6404
116 -70.5257 117 -70.5512 118 -70.6549 119 -71.1445 120 -70.7550
121 -77.2279 122 -75.7996 123 -75.7741 124 -75.8969 125 -75.9580
126 -76.8201 127 -76.0559 128 -76.1485 129 -76.1052 130 -76.1134
131 -77.2680 132 -76.0442 133 -75.8944 134 -75.4908 135 -75.7214
136 -77.1634 137 -75.8053 138 -75.9771 139 -75.9726 140 -75.8451
141 -77.0739 142 -76.6560 143 -76.4027 144 -76.0226 145 -75.9394
146 -37.9140 147 -38.0655 148 -37.5800 149 -37.5914 150 -37.7141
151 -37.7296 152 -37.4436 153 -37.4646 154 -37.7124 155 -37.6136
156 -38.3709 157 -38.1761 158 -37.2417 159 -37.3749 160 -36.9204
161 -37.2406 162 -37.2957 163 -37.3787 164 -37.5358 165 -37.3986
166 -38.2514 167 -38.0840 168 -37.2029 169 -37.6787 170 -37.3682
171 -37.3935 172 -37.5770 173 -37.6826 174 -37.9944 175 -37.8331
176 -38.1413 177 -38.2290 178 -37.2350 179 -37.6406 180 -37.3317
181 -37.1630 182 -37.8295 183 -38.0615 184 -38.1492 185 -37.7073
186 -38.2902 187 -38.3238 188 -37.6581 189 -37.6934 190 -37.5511
191 -37.7723 192 -36.8262 193 -36.9948 194 -37.2897 195 -37.5266
196 -39.8194 197 -36.7712
E-fermi : -0.3379 XC(G=0): -7.3941 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9501 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 904.81754 904.81754 904.81754
Ewald -3830.79032 14.92808 -3050.22656 -203.98787 2226.71664 1103.80376
Hartree 5969.52162 9597.03195 6468.93953 -328.52330 1132.56576 201.74057
E(xc) -2772.76821 -2774.75345 -2772.57084 1.01022 5.74014 4.84410
Local -10776.19880-18343.86598-12116.75304 559.89729 -3289.08791 -1226.37995
n-local -1260.22978 -1258.95598 -1258.15054 -8.15715 -0.10218 -5.05518
augment 137.00958 139.33737 140.76434 -0.38398 2.31292 0.22367
Kinetic 11609.75402 11707.45142 11666.26550 -18.44944 -79.05868 -75.06026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8843614 -14.0090457 -16.9140633 1.4057731 -0.9133004 4.1167020
in kB -12.4398608 -9.2283014 -11.1419491 0.9260372 -0.6016264 2.7118311
external PRESSURE = -10.9367037 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.396E+02 -.226E+02 0.274E+01 -.438E+02 0.259E+02 -.532E+01 0.415E+01 -.335E+01 0.257E+01 0.477E-04 0.997E-04 0.161E-04
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0.656E+02 0.177E+02 0.125E+02 -.698E+02 -.199E+02 -.162E+02 0.417E+01 0.217E+01 0.375E+01 0.126E-03 -.498E-04 -.214E-03
0.652E+02 0.127E+02 -.859E+01 -.708E+02 -.130E+02 0.102E+02 0.557E+01 0.253E+00 -.157E+01 0.159E-03 0.114E-03 -.167E-03
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0.107E+02 -.687E+01 0.422E+02 -.992E+01 0.716E+01 -.481E+02 -.820E+00 -.293E+00 0.588E+01 0.341E-04 0.398E-03 -.127E-03
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-----------------------------------------------------------------------------------------------
0.920E+01 0.556E+01 0.604E+02 -.353E-12 -.856E-12 -.924E-13 -.921E+01 -.557E+01 -.604E+02 -.202E-01 -.303E-01 -.288E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59049 5.98273 11.81667 -0.003183 -0.004893 -0.000211
0.29121 6.67821 12.40717 -0.012509 0.000908 -0.009835
0.37822 7.95117 11.82593 0.002557 0.010919 0.002676
12.76588 8.06751 10.79831 0.003735 -0.012801 0.005474
1.30525 8.89339 12.25610 -0.007960 -0.008450 -0.005995
2.12317 8.47700 13.29927 0.002970 -0.000315 -0.006856
2.05012 7.19436 0.45777 -0.003521 -0.009663 0.000480
1.13765 6.24351 0.01811 -0.004830 -0.005722 0.001584
2.90557 7.16322 1.67051 0.018408 -0.000370 0.017301
3.02431 9.30566 0.73045 0.004709 -0.003945 -0.000874
3.66609 9.06119 3.09572 -0.008326 -0.005146 0.003955
4.60037 10.08480 3.23694 0.015490 0.019181 0.016202
4.68041 10.80174 4.43221 -0.023071 -0.017207 0.006381
3.81922 10.47240 5.47767 0.016327 0.001508 -0.009042
2.88805 9.43488 5.34337 -0.010133 -0.010553 -0.010091
2.81105 8.72959 4.15630 0.013309 0.016244 0.005657
4.46455 12.27436 6.99186 -0.005962 -0.001131 0.005845
5.85315 12.37246 7.02222 -0.001958 -0.006252 -0.002281
6.43795 0.03227 7.58997 -0.004363 -0.004588 -0.001107
5.62951 1.04405 8.10997 0.011253 -0.000793 0.001757
4.23665 0.95255 8.03706 -0.000903 0.003751 0.001245
3.65960 13.29985 7.47433 0.000982 -0.002770 -0.001760
7.18436 2.06887 9.80265 0.007959 -0.000091 0.013043
7.30267 3.43896 10.37227 -0.000718 -0.009043 -0.006398
6.34466 4.25197 9.75859 0.004698 0.002663 0.000385
5.66059 3.45522 8.71928 -0.005385 -0.000925 -0.001812
6.13738 5.58202 10.10913 0.000724 -0.011052 -0.003378
7.00754 6.06453 11.07727 0.004764 0.005952 0.013769
7.98647 5.26008 11.66635 0.006479 -0.004190 -0.001074
8.15934 3.91574 11.35793 -0.007390 0.010008 0.005575
8.83938 6.11667 12.51707 -0.009142 -0.005733 -0.000209
7.19829 7.45757 11.55848 0.006984 0.015935 0.003236
9.26300 8.57199 12.48827 -0.006105 -0.002170 -0.004083
10.27284 8.51632 0.05124 0.014236 0.021602 -0.005405
11.26781 9.48460 0.06414 -0.008895 -0.012422 0.001652
11.23568 10.53068 12.54941 0.004810 0.007320 -0.001296
10.19505 10.63065 11.62658 -0.010549 -0.006495 -0.012404
9.20911 9.64952 11.58952 0.021367 0.015133 -0.004583
12.59741 11.97209 0.38310 0.012377 0.005895 0.011346
0.46673 12.09934 0.75794 0.007964 0.005056 0.013962
0.78666 12.49508 2.06266 -0.006652 0.000470 0.005887
13.22716 12.79611 2.95446 0.010873 -0.000154 0.003057
11.89269 12.77632 2.52544 0.008887 0.003002 0.003857
11.57294 12.35105 1.25288 0.004107 0.001759 0.004769
12.57231 12.31259 5.24643 0.015818 0.004388 -0.005989
12.62095 13.03010 6.52523 -0.019111 -0.008498 0.007502
0.20395 0.47948 6.46174 0.003595 0.002228 -0.005610
0.69148 0.53052 5.03961 0.000046 -0.013193 -0.020761
0.62099 1.17066 7.59566 -0.003040 -0.003434 0.004484
13.31942 0.96803 8.74256 0.006674 0.002038 -0.004629
12.15455 0.20599 8.71564 -0.008574 -0.004699 -0.000271
11.79307 12.89136 7.62775 0.003587 -0.002573 -0.011844
11.45596 0.31405 10.00820 0.012577 0.014372 0.011010
0.04857 1.49400 10.15633 -0.022233 0.011635 0.012066
11.92461 1.47399 12.16919 0.001694 0.000192 -0.008653
10.57518 1.48600 12.56860 0.012441 -0.004866 -0.013448
10.21330 1.92955 0.43540 0.000627 -0.003116 0.001768
11.18697 2.39519 1.32077 0.006338 -0.005306 -0.015319
12.53177 2.36137 0.94526 0.004064 -0.000712 0.007975
12.90204 1.89139 13.09232 0.006687 -0.008621 -0.020057
9.78848 3.38921 3.06977 0.007844 -0.011436 0.001404
8.84660 4.02700 2.25595 -0.010932 0.011557 -0.028020
7.77122 4.70648 2.83318 -0.002774 0.002152 0.005040
7.62967 4.75280 4.21783 -0.003554 0.010613 0.008718
8.56764 4.09973 5.03014 0.008438 -0.006980 -0.010844
9.63695 3.41627 4.46412 -0.009163 0.006868 0.008919
5.39176 5.38210 5.37046 -0.001882 0.000904 0.001798
5.11879 6.52268 6.31754 -0.006086 -0.008085 -0.008994
6.22939 7.37527 6.30878 -0.001888 0.004857 -0.006771
7.17169 6.88669 5.28103 0.015895 -0.001954 -0.005869
6.37985 8.45259 7.17789 -0.010529 -0.008186 -0.001793
5.31129 8.65815 8.03788 -0.003525 0.004189 0.005908
4.15628 7.87464 7.99741 -0.009130 0.003965 0.006696
4.02723 6.77375 7.14818 -0.004687 0.004490 0.004321
3.15581 8.49815 8.90842 -0.013585 -0.004168 0.006019
5.11504 9.75700 9.01191 -0.004319 0.004302 0.007758
3.05426 10.78951 9.97699 0.000505 -0.011260 -0.005839
1.69228 10.94607 9.69830 0.001755 -0.003890 0.002605
1.02472 12.11620 10.04802 -0.007978 -0.003386 -0.003338
1.72975 13.19379 10.59120 0.003220 -0.007474 0.001192
3.05805 12.99567 10.98151 0.007881 -0.000445 0.004864
3.71369 11.79731 10.70152 -0.002011 -0.005956 0.001219
1.49545 3.64470 10.00176 -0.025669 0.007667 0.033943
0.09565 3.06757 10.16193 0.002652 0.007637 -0.033698
12.56781 3.59061 9.17533 -0.004191 -0.002270 0.015465
12.96292 4.29873 8.09222 0.017814 -0.010126 -0.002787
0.90056 4.52231 7.80898 -0.005363 -0.006187 0.014152
1.85906 4.18166 8.70016 0.016454 -0.008439 -0.007055
11.07126 5.85604 7.88589 0.002016 -0.003523 -0.020739
10.86780 6.98747 6.97771 -0.002018 0.009856 -0.001024
11.51292 6.70832 5.76395 -0.006982 -0.007046 0.012202
12.29869 5.46207 5.94505 -0.013116 0.008815 -0.000856
11.38849 7.54000 4.65436 -0.004243 0.012675 -0.011770
10.63107 8.68562 4.87594 -0.001172 -0.004661 0.011358
10.11008 9.01211 6.13026 -0.011493 0.010815 -0.017711
10.18705 8.16983 7.22661 -0.002030 -0.004666 0.008093
9.33438 10.26171 6.01240 0.010798 0.001945 -0.000124
10.10028 9.67546 3.90268 0.004503 -0.001340 -0.003520
8.61613 11.70192 4.13511 -0.006844 0.007273 -0.000309
7.81571 11.58960 2.99386 0.011195 -0.005986 0.007863
7.02262 12.66195 2.58513 -0.012449 0.012615 -0.007422
7.03293 0.37936 3.33070 -0.000405 0.001894 0.004876
7.87665 0.50388 4.43964 -0.003534 0.016711 0.004708
8.66887 12.91308 4.83767 0.011948 -0.025950 -0.005006
5.58402 1.73663 1.93781 0.007051 0.003284 -0.018836
4.39623 2.46511 2.04548 -0.001298 0.002144 0.009462
3.74984 2.87333 0.88174 0.017596 -0.006480 -0.029448
4.26977 2.54836 13.02797 0.002919 -0.008419 0.035462
5.45318 1.81511 12.94487 0.007633 -0.004700 -0.008052
6.13114 1.41634 0.69258 -0.012015 0.008145 0.037902
12.04780 6.87540 10.90182 0.005934 0.000159 0.005234
3.41029 8.48044 1.82302 -0.002665 0.007973 -0.000982
6.19382 2.15608 8.78951 0.002016 -0.002941 0.006849
8.39962 7.45231 12.31140 0.004688 0.013451 -0.001687
13.40792 13.00865 4.35289 -0.006232 0.002595 0.002060
12.28181 1.05555 10.85358 -0.000561 0.001913 0.011194
6.70134 5.63578 4.86122 0.008107 -0.021621 -0.012947
3.75802 9.66393 9.44763 -0.004326 -0.001115 0.000746
12.04058 5.02403 7.28863 0.002130 0.002708 -0.010731
9.31137 10.58250 4.65149 -0.010154 0.008273 -0.002545
3.77829 11.10175 6.69685 0.017798 0.013901 -0.008648
12.16426 4.86219 12.06563 -0.003405 -0.004931 -0.000348
12.52563 8.96979 10.00837 0.001199 -0.008039 0.004088
3.10629 6.23495 2.43879 -0.008205 0.002460 -0.002339
3.33342 10.47786 0.58707 0.003870 0.007291 0.005149
12.26820 11.47252 12.53317 -0.011369 -0.009169 -0.006879
7.76172 1.05277 10.14897 -0.008624 0.008459 -0.001262
4.80347 3.83039 7.93043 0.010657 -0.002722 0.007229
9.76061 5.75907 13.23341 0.001425 -0.000239 0.000996
6.48604 8.42701 11.34367 -0.003454 -0.000692 -0.002571
10.93984 2.77363 2.63209 -0.014805 0.007658 0.000674
11.96548 11.27783 5.00454 -0.001591 0.004879 0.003967
1.52182 1.26676 4.53879 -0.002930 -0.002917 0.003775
10.34406 13.32663 10.25663 -0.001970 -0.003721 -0.010019
2.25880 3.72503 10.97080 0.009684 -0.000277 -0.018163
1.23257 1.01246 10.79519 -0.000727 0.002184 0.000969
4.69231 4.43278 5.08414 0.000320 0.002232 -0.002885
8.17080 7.44174 4.84420 -0.009716 0.000394 0.002790
2.01643 8.09805 9.11982 0.018552 0.006421 -0.005321
5.92709 10.59855 9.34937 -0.007309 -0.007064 -0.004657
6.20959 1.45522 3.13977 0.008379 -0.024961 -0.016530
10.51497 5.64272 8.96162 -0.006848 -0.001079 0.016870
13.04982 4.90314 5.16555 0.005987 -0.008181 -0.011226
8.77983 10.87660 6.92022 -0.004174 -0.002376 0.001586
10.24365 9.70198 2.69514 -0.004011 0.002850 0.016385
1.34541 9.90043 11.84726 0.002449 -0.003554 0.001985
1.04350 5.25787 0.47410 -0.002191 -0.004078 0.007147
5.24158 10.35092 2.39918 -0.005235 -0.006490 0.002355
5.39069 11.62059 4.52911 -0.000239 -0.001213 -0.003294
2.20566 9.22118 6.16671 0.001101 0.008798 -0.002710
2.06907 7.94022 4.03833 -0.002377 0.004206 0.005726
6.49440 11.56320 6.68035 -0.000235 0.002076 0.000325
7.52181 0.08688 7.67784 -0.005178 0.000761 0.004197
3.61540 1.73898 8.45941 0.002706 -0.005952 0.001679
2.58215 13.15764 7.46977 -0.000568 0.001968 -0.000367
5.37754 6.19977 9.63400 -0.004172 0.009517 -0.004296
8.93695 3.30826 11.82071 0.002116 -0.002446 0.006165
10.29610 7.71314 0.77952 -0.001708 0.005399 -0.000156
12.04865 9.44306 0.82190 -0.001369 0.004664 0.003734
10.15009 11.47321 10.93919 0.006402 -0.004948 0.002670
8.40194 9.73438 10.86245 0.013062 -0.000121 0.002955
1.26396 11.83920 0.06205 -0.000139 -0.005146 -0.002424
1.82908 12.52534 2.38203 -0.006529 -0.001969 -0.002456
11.09653 13.07073 3.20906 0.003739 -0.002850 -0.006085
10.53351 12.28505 0.93564 -0.002288 -0.001183 -0.002512
1.48627 1.83040 7.56610 0.009442 0.007298 0.000982
10.93138 12.22205 7.65883 -0.000377 0.005219 -0.001981
9.80803 1.11303 11.89221 0.001153 0.002437 0.005292
9.16643 1.88750 0.73390 -0.002805 0.001224 0.001016
13.29224 2.67823 1.66122 -0.009418 -0.001607 -0.002362
0.48917 1.84974 12.83534 -0.016001 0.004564 0.008210
8.98840 4.06199 1.17907 0.000429 -0.002786 0.009544
7.05685 5.23632 2.20052 0.014136 -0.006113 0.006548
8.46613 4.15253 6.11681 0.000431 0.001746 -0.008875
10.38244 2.91727 5.08569 -0.006520 0.002603 -0.007970
7.25492 9.10169 7.18769 0.001956 0.005161 -0.000913
3.13140 6.15726 7.12993 -0.005059 0.000482 0.000144
1.11795 10.14509 9.23935 0.000367 0.008126 0.003318
13.42659 12.14050 9.88575 -0.001185 0.005849 -0.001900
3.58697 0.32684 11.49682 0.000989 0.006103 0.003649
4.75244 11.67510 10.99612 -0.006604 0.000962 0.003205
13.23710 3.36778 11.17208 0.009386 -0.002982 0.000041
11.51146 3.42529 9.38335 0.007926 -0.001567 -0.000287
1.17139 4.99721 6.86623 -0.001115 0.002642 -0.017523
2.91151 4.39670 8.51874 -0.004805 -0.003270 -0.008046
11.82151 7.29679 3.68383 0.002560 -0.007537 -0.007288
9.73890 8.40992 8.19120 -0.004617 0.001771 -0.004625
7.78963 10.65020 2.44129 0.000306 0.012702 0.009895
6.36402 12.54838 1.72490 0.007997 -0.000370 0.012742
7.86729 1.44203 4.99114 0.001701 -0.009800 -0.002045
9.30388 13.00648 5.71666 -0.003772 -0.001688 -0.002997
4.01222 2.71644 3.03523 0.006703 0.002070 0.001064
2.83201 3.45812 0.96002 0.001162 -0.000283 0.006308
5.86766 1.53306 11.97662 -0.011055 0.002656 0.004750
7.06813 0.86615 0.61413 -0.009435 0.004314 -0.006273
11.26152 6.62273 10.29495 0.000116 -0.006058 -0.000198
3.74767 2.87042 12.12983 -0.009869 0.002315 -0.009634
-----------------------------------------------------------------------------------
total drift: -0.028978 -0.043322 -0.000297
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4378996541 eV
energy without entropy= -1428.4851653932 energy(sigma->0) = -1428.45365490
d Force = 0.6821534E-04[-0.117E-03, 0.253E-03] d Energy = 0.8950310E-04-0.213E-04
d Force = 0.1696198E+01[ 0.170E+01, 0.170E+01] d Ewald = 0.1696198E+01-0.335E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1005319E-04 (-0.1198590E-02)
number of electron 692.0000053 magnetization
augmentation part 29.5140729 magnetization
free energy = -0.142843788907E+04 energy without entropy= -0.142848515481E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1860860E-04 (-0.2449538E-04)
number of electron 692.0000053 magnetization
augmentation part 29.5140990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
0.9740
free energy = -0.142843790767E+04 energy without entropy= -0.142848515951E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) : 0.1886416E-05 (-0.5728960E-06)
number of electron 692.0000053 magnetization
augmentation part 29.5140990 magnetization
free energy = -0.142843790579E+04 energy without entropy= -0.142848515820E+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 -57.1057 2 -55.1908 3 -55.2095 4 -57.1273 5 -55.0486
6 -55.2561 7 -55.2722 8 -55.1574 9 -57.1943 10 -57.2165
11 -55.3130 12 -54.3955 13 -54.2775 14 -55.8288 15 -54.3340
16 -54.4486 17 -55.6390 18 -54.2213 19 -54.3166 20 -55.3629
21 -54.3726 22 -54.2089 23 -57.3823 24 -55.4920 25 -55.4865
26 -57.4252 27 -55.3893 28 -55.4971 29 -55.4644 30 -55.3126
31 -57.3601 32 -57.4063 33 -55.2772 34 -54.0796 35 -54.0330
36 -55.3916 37 -53.8445 38 -54.1052 39 -55.5351 40 -54.1013
41 -54.2669 42 -55.2134 43 -54.2294 44 -54.0858 45 -57.2651
46 -55.2949 47 -55.3735 48 -57.2577 49 -55.2405 50 -55.4460
51 -55.2179 52 -55.1646 53 -56.9058 54 -57.4549 55 -55.3349
56 -54.1652 57 -54.2534 58 -55.6623 59 -54.1420 60 -54.2355
61 -55.9404 62 -54.3431 63 -54.5211 64 -55.3631 65 -54.6310
66 -54.4772 67 -57.1731 68 -55.3504 69 -55.3530 70 -57.2398
71 -55.1956 72 -55.2977 73 -55.3436 74 -55.2734 75 -57.2848
76 -57.1345 77 -55.2704 78 -54.1357 79 -54.1876 80 -55.7144
81 -54.0956 82 -54.1496 83 -56.4144 84 -54.9859 85 -54.9796
86 -56.0011 87 -55.1452 88 -54.5855 89 -57.8290 90 -55.5575
91 -55.5651 92 -57.6771 93 -55.3711 94 -55.3991 95 -55.3819
96 -55.3617 97 -57.3074 98 -57.2494 99 -55.3988 100 -54.4994
101 -54.3835 102 -55.8118 103 -54.2643 104 -54.4772 105 -55.4061
106 -53.7356 107 -53.8007 108 -53.5990 109 -53.9309 110 -53.9976
111 -70.2311 112 -70.5669 113 -70.8686 114 -70.8264 115 -70.6407
116 -70.5258 117 -70.5511 118 -70.6549 119 -71.1451 120 -70.7546
121 -77.2278 122 -75.8006 123 -75.7730 124 -75.8981 125 -75.9575
126 -76.8221 127 -76.0564 128 -76.1483 129 -76.1051 130 -76.1141
131 -77.2682 132 -76.0440 133 -75.8951 134 -75.4904 135 -75.7216
136 -77.1634 137 -75.8059 138 -75.9766 139 -75.9740 140 -75.8448
141 -77.0734 142 -76.6554 143 -76.4026 144 -76.0227 145 -75.9394
146 -37.9142 147 -38.0653 148 -37.5805 149 -37.5908 150 -37.7140
151 -37.7294 152 -37.4440 153 -37.4648 154 -37.7126 155 -37.6139
156 -38.3708 157 -38.1758 158 -37.2419 159 -37.3753 160 -36.9200
161 -37.2404 162 -37.2953 163 -37.3779 164 -37.5360 165 -37.3989
166 -38.2512 167 -38.0840 168 -37.2029 169 -37.6788 170 -37.3687
171 -37.3940 172 -37.5783 173 -37.6827 174 -37.9943 175 -37.8337
176 -38.1416 177 -38.2289 178 -37.2351 179 -37.6409 180 -37.3323
181 -37.1631 182 -37.8280 183 -38.0618 184 -38.1478 185 -37.7075
186 -38.2899 187 -38.3237 188 -37.6587 189 -37.6946 190 -37.5516
191 -37.7720 192 -36.8258 193 -36.9937 194 -37.2902 195 -37.5259
196 -39.8185 197 -36.7701
E-fermi : -0.3380 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9489 2.00000
2 -22.6498 2.00000
3 -22.6267 2.00000
4 -22.5927 2.00000
5 -22.5854 2.00000
6 -22.5369 2.00000
7 -22.5010 2.00000
8 -22.4872 2.00000
9 -22.4226 2.00000
10 -22.3942 2.00000
11 -22.3556 2.00000
12 -22.3524 2.00000
13 -22.3106 2.00000
14 -22.2482 2.00000
15 -22.1812 2.00000
16 -22.0593 2.00000
17 -22.0454 2.00000
18 -21.9311 2.00000
19 -21.8807 2.00000
20 -21.8485 2.00000
21 -21.8397 2.00000
22 -21.8131 2.00000
23 -21.7571 2.00000
24 -21.6968 2.00000
25 -21.4586 2.00000
26 -20.2392 2.00000
27 -19.9146 2.00000
28 -19.8504 2.00000
29 -19.8292 2.00000
30 -19.7296 2.00000
31 -19.6912 2.00000
32 -19.6878 2.00000
33 -19.6597 2.00000
34 -19.6163 2.00000
35 -19.3394 2.00000
36 -18.1217 2.00000
37 -18.0633 2.00000
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40 -17.7085 2.00000
41 -17.2385 2.00000
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44 -16.9279 2.00000
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47 -16.7254 2.00000
48 -16.6470 2.00000
49 -16.5485 2.00000
50 -16.3466 2.00000
51 -15.9758 2.00000
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54 -15.7089 2.00000
55 -15.5780 2.00000
56 -15.3216 2.00000
57 -15.2324 2.00000
58 -15.2143 2.00000
59 -15.0375 2.00000
60 -14.9644 2.00000
61 -14.9473 2.00000
62 -14.7363 2.00000
63 -14.7029 2.00000
64 -14.6775 2.00000
65 -14.3782 2.00000
66 -14.2879 2.00000
67 -14.2507 2.00000
68 -14.1799 2.00000
69 -14.1511 2.00000
70 -14.1297 2.00000
71 -14.0413 2.00000
72 -13.9884 2.00000
73 -13.9423 2.00000
74 -13.9302 2.00000
75 -13.8807 2.00000
76 -13.8219 2.00000
77 -13.6650 2.00000
78 -13.5882 2.00000
79 -13.4445 2.00000
80 -13.3325 2.00000
81 -12.9969 2.00000
82 -12.8745 2.00000
83 -12.8424 2.00000
84 -12.7480 2.00000
85 -12.6142 2.00000
86 -12.5260 2.00000
87 -12.5135 2.00000
88 -12.4553 2.00000
89 -12.4018 2.00000
90 -12.2410 2.00000
91 -12.1291 2.00000
92 -11.9572 2.00000
93 -11.9294 2.00000
94 -11.6972 2.00000
95 -11.6674 2.00000
96 -11.5719 2.00000
97 -11.4158 2.00000
98 -11.4025 2.00000
99 -11.2703 2.00000
100 -11.1701 2.00000
101 -11.1259 2.00000
102 -11.0238 2.00000
103 -10.9954 2.00000
104 -10.9532 2.00000
105 -10.9324 2.00000
106 -10.8524 2.00000
107 -10.7916 2.00000
108 -10.6434 2.00000
109 -10.6074 2.00000
110 -10.5230 2.00000
111 -10.4993 2.00000
112 -10.4835 2.00000
113 -10.3747 2.00000
114 -10.3328 2.00000
115 -10.2906 2.00000
116 -10.2276 2.00000
117 -10.2172 2.00000
118 -10.1577 2.00000
119 -10.1337 2.00000
120 -10.0585 2.00000
121 -10.0041 2.00000
122 -9.9614 2.00000
123 -9.8726 2.00000
124 -9.7504 2.00000
125 -9.6662 2.00000
126 -9.5257 2.00000
127 -9.4219 2.00000
128 -9.3714 2.00000
129 -9.2795 2.00000
130 -9.1702 2.00000
131 -9.1322 2.00000
132 -9.0696 2.00000
133 -9.0530 2.00000
134 -8.9967 2.00000
135 -8.9057 2.00000
136 -8.8103 2.00000
137 -8.7703 2.00000
138 -8.7526 2.00000
139 -8.7386 2.00000
140 -8.6587 2.00000
141 -8.6493 2.00000
142 -8.4220 2.00000
143 -8.3561 2.00000
144 -8.3010 2.00000
145 -8.2344 2.00000
146 -8.0945 2.00000
147 -8.0614 2.00000
148 -8.0380 2.00000
149 -7.9679 2.00000
150 -7.8647 2.00000
151 -7.8182 2.00000
152 -7.8021 2.00000
153 -7.7535 2.00000
154 -7.7428 2.00000
155 -7.6711 2.00000
156 -7.6279 2.00000
157 -7.5831 2.00000
158 -7.5276 2.00000
159 -7.4844 2.00000
160 -7.3808 2.00000
161 -7.3438 2.00000
162 -7.2989 2.00000
163 -7.2537 2.00000
164 -7.1684 2.00000
165 -7.1502 2.00000
166 -7.1124 2.00000
167 -7.0971 2.00000
168 -7.0756 2.00000
169 -7.0704 2.00000
170 -7.0575 2.00000
171 -7.0055 2.00000
172 -6.9850 2.00000
173 -6.9715 2.00000
174 -6.9610 2.00000
175 -6.9206 2.00000
176 -6.8879 2.00000
177 -6.8684 2.00000
178 -6.8461 2.00000
179 -6.8095 2.00000
180 -6.7755 2.00000
181 -6.7652 2.00000
182 -6.7506 2.00000
183 -6.6998 2.00000
184 -6.6924 2.00000
185 -6.6416 2.00000
186 -6.6369 2.00000
187 -6.6139 2.00000
188 -6.5886 2.00000
189 -6.5384 2.00000
190 -6.5264 2.00000
191 -6.4721 2.00000
192 -6.4319 2.00000
193 -6.4117 2.00000
194 -6.3887 2.00000
195 -6.3525 2.00000
196 -6.3325 2.00000
197 -6.3284 2.00000
198 -6.3101 2.00000
199 -6.2910 2.00000
200 -6.2461 2.00000
201 -6.2267 2.00000
202 -6.1819 2.00000
203 -6.1475 2.00000
204 -6.1332 2.00000
205 -6.1019 2.00000
206 -6.0775 2.00000
207 -6.0626 2.00000
208 -6.0525 2.00000
209 -6.0052 2.00000
210 -5.9844 2.00000
211 -5.9613 2.00000
212 -5.9485 2.00000
213 -5.9045 2.00000
214 -5.8964 2.00000
215 -5.8706 2.00000
216 -5.8598 2.00000
217 -5.8438 2.00000
218 -5.8184 2.00000
219 -5.8078 2.00000
220 -5.7782 2.00000
221 -5.7516 2.00000
222 -5.7234 2.00000
223 -5.7066 2.00000
224 -5.6624 2.00000
225 -5.6436 2.00000
226 -5.6327 2.00000
227 -5.5912 2.00000
228 -5.5701 2.00000
229 -5.5270 2.00000
230 -5.5040 2.00000
231 -5.4865 2.00000
232 -5.4695 2.00000
233 -5.4643 2.00000
234 -5.4145 2.00000
235 -5.4051 2.00000
236 -5.3510 2.00000
237 -5.3245 2.00000
238 -5.3057 2.00000
239 -5.2769 2.00000
240 -5.2583 2.00000
241 -5.2357 2.00000
242 -5.2075 2.00000
243 -5.1870 2.00000
244 -5.1560 2.00000
245 -5.1332 2.00000
246 -5.1233 2.00000
247 -5.0728 2.00000
248 -5.0533 2.00000
249 -5.0459 2.00000
250 -5.0288 2.00000
251 -5.0089 2.00000
252 -4.9604 2.00000
253 -4.9280 2.00000
254 -4.9177 2.00000
255 -4.8866 2.00000
256 -4.8661 2.00000
257 -4.8026 2.00000
258 -4.7893 2.00000
259 -4.7717 2.00000
260 -4.7368 2.00000
261 -4.7228 2.00000
262 -4.6826 2.00000
263 -4.6460 2.00000
264 -4.5957 2.00000
265 -4.5790 2.00000
266 -4.5130 2.00000
267 -4.4419 2.00000
268 -4.3531 2.00000
269 -4.2876 2.00000
270 -4.2685 2.00000
271 -4.2470 2.00000
272 -4.1013 2.00000
273 -4.0977 2.00000
274 -4.0599 2.00000
275 -4.0342 2.00000
276 -3.9491 2.00000
277 -3.9429 2.00000
278 -3.8200 2.00000
279 -3.7685 2.00000
280 -3.6550 2.00000
281 -3.5601 2.00000
282 -3.5214 2.00000
283 -3.4112 2.00000
284 -3.3993 2.00000
285 -3.3717 2.00000
286 -3.3526 2.00000
287 -3.2140 2.00000
288 -3.0908 2.00000
289 -3.0179 2.00000
290 -2.9393 2.00000
291 -2.8870 2.00000
292 -2.8585 2.00000
293 -2.8289 2.00000
294 -2.8230 2.00000
295 -2.8029 2.00000
296 -2.7685 2.00000
297 -2.7354 2.00000
298 -2.7068 2.00000
299 -2.6983 2.00000
300 -2.6334 2.00000
301 -2.5902 2.00000
302 -2.5803 2.00000
303 -2.5524 2.00000
304 -2.5145 2.00000
305 -2.4674 2.00000
306 -2.4460 2.00000
307 -2.4248 2.00000
308 -2.3400 2.00000
309 -2.3271 2.00000
310 -2.3252 2.00000
311 -2.3058 2.00000
312 -2.2740 2.00000
313 -2.2544 2.00000
314 -2.2386 2.00000
315 -2.1889 2.00000
316 -2.1721 2.00000
317 -2.1384 2.00000
318 -2.0270 2.00000
319 -1.9431 2.00000
320 -1.8930 2.00000
321 -1.8511 2.00000
322 -1.8165 2.00000
323 -1.8019 2.00000
324 -1.7672 2.00000
325 -1.7584 2.00000
326 -1.7450 2.00000
327 -1.7292 2.00000
328 -1.6973 2.00000
329 -1.6400 2.00000
330 -1.5996 2.00000
331 -1.5931 2.00000
332 -1.5170 2.00000
333 -1.5025 2.00000
334 -1.4534 2.00000
335 -1.4432 2.00000
336 -1.4238 2.00000
337 -1.4014 2.00000
338 -1.3633 2.00000
339 -1.3444 2.00000
340 -1.2723 2.00000
341 -1.1601 2.00000
342 -0.8509 2.00173
343 -0.6771 2.03748
344 -0.6031 2.06820
345 -0.4992 1.98327
346 -0.4750 1.90933
347 0.5347 -0.00000
348 0.6326 -0.00000
349 0.8297 -0.00000
350 0.8910 -0.00000
351 1.0702 -0.00000
352 1.1964 -0.00000
353 1.6518 -0.00000
354 1.6709 -0.00000
355 1.8208 -0.00000
356 1.8441 -0.00000
357 1.8963 -0.00000
358 1.9576 -0.00000
359 1.9747 -0.00000
360 2.1597 -0.00000
361 2.2226 -0.00000
362 2.7315 -0.00000
363 2.9667 -0.00000
364 3.0656 -0.00000
365 3.0761 -0.00000
366 3.1280 -0.00000
367 3.2165 -0.00000
368 3.2406 -0.00000
369 3.2750 -0.00000
370 3.3560 -0.00000
371 3.3675 -0.00000
372 3.4129 -0.00000
373 3.4372 -0.00000
374 3.5257 -0.00000
375 3.5985 -0.00000
376 3.6039 -0.00000
377 3.6433 -0.00000
378 3.6724 -0.00000
379 3.7447 -0.00000
380 3.8348 -0.00000
381 3.8683 -0.00000
382 4.0485 -0.00000
383 4.1226 -0.00000
384 4.2308 -0.00000
385 4.4568 -0.00000
386 4.6132 -0.00000
387 4.6461 -0.00000
388 4.6768 -0.00000
389 4.7056 -0.00000
390 4.7240 -0.00000
391 4.7822 -0.00000
392 4.8093 -0.00000
393 4.8526 -0.00000
394 4.8768 -0.00000
395 4.9248 -0.00000
396 4.9953 0.00000
397 5.0148 0.00000
398 5.0387 0.00000
399 5.0611 0.00000
400 5.0868 0.00000
401 5.1089 0.00000
402 5.1507 0.00000
403 5.1609 0.00000
404 5.1901 0.00000
405 5.2797 0.00000
406 5.3091 0.00000
407 5.4386 0.00000
408 5.4853 0.00000
409 5.5353 0.00000
410 5.5975 0.00000
411 5.6729 0.00000
412 5.7409 0.00000
413 5.7756 0.00000
414 5.8689 0.00000
415 5.9479 0.00000
416 6.0190 0.00000
417 6.0584 0.00000
418 6.1568 0.00000
419 6.2121 0.00000
420 6.2438 0.00000
421 6.2827 0.00000
422 6.3418 0.00000
423 6.3865 0.00000
424 6.4266 0.00000
425 6.4418 0.00000
426 6.4986 0.00000
427 6.5818 0.00000
428 6.6330 0.00000
429 6.6600 0.00000
430 6.7398 0.00000
431 6.7646 0.00000
432 6.7890 0.00000
433 6.7994 0.00000
434 6.8515 0.00000
435 6.8665 0.00000
436 6.9171 0.00000
437 6.9467 0.00000
438 6.9813 0.00000
439 7.0014 0.00000
440 7.0542 0.00000
441 7.0734 0.00000
442 7.0973 0.00000
443 7.1449 0.00000
444 7.2020 0.00000
445 7.2112 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.123 -4.356 -0.451 -0.026 -0.315 -0.105 -0.003 -0.070
-4.356 2.232 0.285 0.048 0.241 0.067 0.002 0.046
-0.451 0.285 1.883 -0.202 0.248 0.203 -0.039 0.035
-0.026 0.048 -0.202 1.396 0.206 -0.040 0.118 0.027
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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 904.81754 904.81754 904.81754
Ewald -3830.33740 15.54975 -3050.76615 -203.92506 2226.97791 1103.44413
Hartree 5969.79222 9597.50025 6468.72166 -328.45536 1132.65584 201.52750
E(xc) -2772.77341 -2774.75816 -2772.57845 1.01010 5.74087 4.84334
Local -10776.88256-18344.92857-12116.03266 559.77588 -3289.40657 -1225.83266
n-local -1260.24590 -1258.97155 -1258.15748 -8.15525 -0.10218 -5.05524
augment 137.00972 139.33762 140.76575 -0.38459 2.31241 0.22405
Kinetic 11609.79363 11707.47546 11666.33170 -18.45291 -79.07424 -75.03823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8261504 -13.9776587 -16.8980937 1.4128041 -0.8959653 4.1128771
in kB -12.4015149 -9.2076255 -11.1314293 0.9306688 -0.5902071 2.7093116
external PRESSURE = -10.9135232 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.917E+01 0.552E+01 0.603E+02 -.844E-12 0.107E-11 0.171E-11 -.920E+01 -.557E+01 -.603E+02 -.768E-03 0.263E-02 -.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59056 5.98286 11.81658 -0.006012 -0.005302 -0.002056
0.29120 6.67834 12.40702 -0.010486 0.000124 -0.007314
0.37821 7.95135 11.82591 0.001055 0.008686 0.001299
12.76590 8.06773 10.79832 0.002408 -0.013417 0.004081
1.30521 8.89350 12.25606 -0.005248 -0.006053 -0.004330
2.12320 8.47706 13.29920 0.003078 -0.000221 -0.005959
2.05015 7.19439 0.45763 -0.001614 -0.007860 0.001836
1.13765 6.24359 0.01794 -0.004432 -0.005017 0.002066
2.90565 7.16326 1.67046 0.015641 0.001790 0.013711
3.02429 9.30575 0.73048 0.004758 -0.003383 -0.001985
3.66614 9.06123 3.09573 -0.006434 -0.004275 0.002653
4.60040 10.08487 3.23697 0.013250 0.016576 0.014464
4.68028 10.80172 4.43221 -0.018782 -0.013263 0.006622
3.81924 10.47237 5.47770 0.013169 -0.000237 -0.007533
2.88809 9.43479 5.34337 -0.008542 -0.007507 -0.006772
2.81122 8.72959 4.15631 0.009576 0.013846 0.005542
4.46452 12.27431 6.99189 -0.004469 -0.001493 0.004790
5.85311 12.37240 7.02216 -0.001365 -0.004883 -0.001876
6.43790 0.03226 7.58981 -0.004360 -0.004656 0.000259
5.62949 1.04401 8.10991 0.008727 -0.000685 0.001019
4.23659 0.95256 8.03694 0.000088 0.002661 0.001499
3.65959 13.29979 7.47427 0.000411 -0.000740 -0.000627
7.18433 2.06881 9.80250 0.007144 0.003450 0.013122
7.30264 3.43891 10.37211 0.000750 -0.008747 -0.004360
6.34461 4.25193 9.75851 0.004556 0.000244 -0.000109
5.66044 3.45515 8.71924 -0.001381 -0.000460 0.001443
6.13729 5.58191 10.10911 0.001651 -0.007924 -0.002139
7.00753 6.06446 11.07724 0.003151 0.006354 0.012091
7.98647 5.25999 11.66620 0.006092 -0.002755 0.000526
8.15937 3.91571 11.35778 -0.007713 0.006894 0.004590
8.83942 6.11653 12.51692 -0.007789 -0.004687 0.001260
7.19831 7.45752 11.55843 0.007454 0.014660 0.003781
9.26295 8.57182 12.48832 -0.003667 0.002025 -0.003778
10.27282 8.51620 0.05131 0.010820 0.017527 -0.005767
11.26774 9.48439 0.06428 -0.006244 -0.006624 -0.000827
11.23562 10.53059 12.54958 0.001782 0.004404 -0.000709
10.19483 10.63062 11.62686 -0.004797 -0.006091 -0.010415
9.20898 9.64950 11.58972 0.020387 0.012263 -0.004843
12.59721 11.97206 0.38320 0.012520 0.006509 0.011504
0.46651 12.09936 0.75801 0.008525 0.004685 0.012979
0.78644 12.49513 2.06268 -0.005016 0.001079 0.007564
13.22698 12.79623 2.95450 0.011435 -0.001396 0.003883
11.89251 12.77632 2.52553 0.008000 0.003768 0.004497
11.57278 12.35097 1.25299 0.003158 0.002958 0.005108
12.57231 12.31258 5.24652 0.013610 0.003636 -0.004844
12.62089 13.03005 6.52536 -0.015747 -0.006862 0.005326
0.20393 0.47946 6.46181 0.001763 0.001198 -0.004094
0.69137 0.53051 5.03967 -0.000096 -0.012743 -0.019399
0.62093 1.17066 7.59574 -0.002128 -0.003142 0.003148
13.31936 0.96805 8.74264 0.006225 0.001107 -0.003604
12.15455 0.20592 8.71577 -0.008481 -0.004352 -0.001691
11.79306 12.89128 7.62786 0.002361 -0.002414 -0.010751
11.45599 0.31400 10.00829 0.009975 0.013861 0.012404
0.04848 1.49402 10.15644 -0.020058 0.010552 0.010690
11.92455 1.47398 12.16928 0.003106 0.000231 -0.009009
10.57514 1.48604 12.56860 0.011247 -0.004394 -0.011341
10.21329 1.92968 0.43542 -0.000116 -0.004810 -0.001432
11.18695 2.39528 1.32075 0.006678 -0.005324 -0.015080
12.53174 2.36150 0.94529 0.003845 -0.002762 0.004328
12.90200 1.89140 13.09233 0.004500 -0.007055 -0.015681
9.78855 3.38917 3.06969 0.001916 -0.007628 0.000204
8.84657 4.02699 2.25579 -0.008951 0.009845 -0.019780
7.77125 4.70642 2.83322 -0.001426 0.001792 0.004737
7.62979 4.75278 4.21790 -0.001935 0.008123 0.005390
8.56777 4.09965 5.03013 0.006335 -0.005500 -0.009355
9.63698 3.41626 4.46405 -0.007876 0.006143 0.005160
5.39198 5.38204 5.37055 -0.002405 -0.000071 -0.000217
5.11899 6.52262 6.31754 -0.006601 -0.006118 -0.007596
6.22959 7.37525 6.30881 -0.002896 0.002924 -0.007891
7.17194 6.88662 5.28106 0.010983 -0.002545 -0.004372
6.38000 8.45256 7.17792 -0.009087 -0.007341 -0.002494
5.31146 8.65815 8.03788 -0.005718 0.002846 0.005570
4.15645 7.87462 7.99741 -0.009883 0.003794 0.006406
4.02740 6.77372 7.14820 -0.003523 0.004480 0.003036
3.15590 8.49814 8.90838 -0.008048 -0.002295 0.004486
5.11517 9.75699 9.01185 -0.005847 0.003827 0.007919
3.05434 10.78950 9.97692 0.000257 -0.010081 -0.005116
1.69234 10.94607 9.69830 0.001847 -0.003999 0.002626
1.02475 12.11620 10.04805 -0.006265 -0.004591 -0.003478
1.72977 13.19378 10.59124 0.001922 -0.006472 0.000736
3.05808 12.99574 10.98146 0.006979 -0.002122 0.004242
3.71373 11.79739 10.70141 -0.001469 -0.006996 0.001599
1.49538 3.64472 10.00208 -0.025301 0.007167 0.021907
0.09565 3.06757 10.16185 -0.000624 0.008310 -0.022434
12.56780 3.59066 9.17539 -0.002529 -0.003114 0.014264
12.96308 4.29873 8.09229 0.009394 -0.009674 -0.001977
0.90057 4.52239 7.80921 0.000162 -0.004769 0.009955
1.85908 4.18163 8.70037 0.013737 -0.008289 -0.005497
11.07126 5.85602 7.88586 -0.000235 -0.003600 -0.013867
10.86791 6.98760 6.97775 -0.001964 0.006305 0.000625
11.51302 6.70839 5.76405 -0.006799 -0.005618 0.008096
12.29876 5.46215 5.94510 -0.010425 0.005652 -0.002914
11.38857 7.54011 4.65440 -0.003270 0.009390 -0.011476
10.63114 8.68567 4.87600 -0.001706 -0.003245 0.009117
10.11010 9.01222 6.13022 -0.010503 0.008193 -0.013029
10.18718 8.16993 7.22668 -0.004094 -0.001758 0.006052
9.33442 10.26180 6.01228 0.009756 0.000865 0.001844
10.10028 9.67549 3.90270 0.004769 -0.003034 -0.002680
8.61603 11.70187 4.13499 -0.005176 0.006588 0.000063
7.81571 11.58959 2.99371 0.009727 -0.005265 0.006815
7.02255 12.66195 2.58504 -0.008370 0.010535 -0.003951
7.03285 0.37925 3.33071 -0.000332 0.002169 0.003646
7.87660 0.50378 4.43957 -0.000842 0.012377 0.005315
8.66889 12.91294 4.83755 0.010390 -0.021473 -0.003518
5.58393 1.73657 1.93774 0.006840 0.003573 -0.011843
4.39608 2.46503 2.04545 0.001083 0.001672 0.008652
3.74991 2.87323 0.88155 0.012716 -0.002986 -0.021456
4.26988 2.54839 13.02790 0.001373 -0.008066 0.027549
5.45328 1.81517 12.94477 0.008355 -0.005775 -0.004830
6.13109 1.41637 0.69262 -0.009316 0.006623 0.031365
12.04778 6.87562 10.90178 0.004369 -0.003289 0.004560
3.41028 8.48054 1.82303 -0.002940 0.005182 -0.001805
6.19376 2.15604 8.78943 0.002189 -0.002975 0.006764
8.39968 7.45222 12.31137 0.001442 0.011014 -0.002608
13.40775 13.00871 4.35299 -0.003884 0.002586 -0.001875
12.28178 1.05556 10.85373 -0.000179 0.000878 0.007010
6.70157 5.63567 4.86124 0.003433 -0.017164 -0.009510
3.75813 9.66393 9.44753 -0.006268 -0.000081 0.002509
12.04063 5.02400 7.28866 0.001557 0.004214 -0.011298
9.31127 10.58249 4.65139 -0.008048 0.007159 -0.001275
3.77834 11.10171 6.69691 0.016415 0.012789 -0.010565
12.16432 4.86229 12.06548 -0.002869 -0.004300 0.000940
12.52565 8.96999 10.00837 0.000940 -0.009431 0.003915
3.10627 6.23495 2.43864 -0.006480 0.000228 0.002126
3.33334 10.47798 0.58716 0.004265 0.005312 0.004236
12.26802 11.47243 12.53331 -0.008377 -0.007601 -0.009521
7.76173 1.05275 10.14874 -0.007158 0.006034 0.001525
4.80330 3.83033 7.93051 0.009607 -0.001535 0.003820
9.76076 5.75890 13.23313 -0.001349 0.001811 0.002610
6.48603 8.42692 11.34359 -0.003250 0.000885 -0.001591
10.93983 2.77375 2.63203 -0.012272 0.005573 0.002085
11.96549 11.27780 5.00467 -0.001705 0.004608 0.002101
1.52163 1.26684 4.53888 -0.000362 -0.003238 0.001734
10.34407 13.32654 10.25673 -0.000239 -0.002238 -0.011139
2.25876 3.72493 10.97096 0.012874 0.000814 -0.012160
1.23253 1.01243 10.79526 -0.000722 0.002875 0.000577
4.69252 4.43273 5.08422 -0.001050 0.003612 -0.003005
8.17093 7.44171 4.84420 -0.007382 0.002082 0.001237
2.01660 8.09803 9.11972 0.012069 0.005277 -0.003178
5.92717 10.59855 9.34930 -0.006468 -0.005248 -0.003131
6.20952 1.45503 3.13983 0.005677 -0.020031 -0.020196
10.51483 5.64269 8.96166 -0.002009 0.000234 0.009429
13.04993 4.90321 5.16556 0.002753 -0.006715 -0.008887
8.77984 10.87662 6.92014 -0.004304 -0.001977 0.002079
10.24359 9.70188 2.69518 -0.003041 0.003990 0.013726
1.34535 9.90063 11.84740 0.002306 -0.004396 0.001780
1.04354 5.25800 0.47397 -0.002569 -0.005349 0.007284
5.24156 10.35103 2.39922 -0.004635 -0.006117 0.001895
5.39056 11.62064 4.52904 -0.001035 -0.002111 -0.002960
2.20570 9.22110 6.16677 0.001757 0.008645 -0.004032
2.06925 7.94021 4.03838 -0.002513 0.003875 0.005181
6.49442 11.56320 6.68027 -0.000435 0.001758 0.000269
7.52175 0.08692 7.67766 -0.004679 0.000617 0.004168
3.61530 1.73897 8.45929 0.003182 -0.006225 0.001469
2.58215 13.15756 7.46973 -0.000802 0.001997 -0.000469
5.37742 6.19966 9.63401 -0.003908 0.009389 -0.004076
8.93704 3.30820 11.82050 0.001296 -0.001787 0.005828
10.29609 7.71293 0.77953 -0.001729 0.006078 -0.000619
12.04863 9.44288 0.82195 -0.001076 0.004304 0.004417
10.14993 11.47329 10.93965 0.005881 -0.004180 0.001339
8.40180 9.73442 10.86267 0.012929 -0.000229 0.002840
1.26374 11.83922 0.06213 0.000254 -0.005259 -0.002799
1.82890 12.52540 2.38196 -0.006904 -0.001986 -0.002261
11.09636 13.07075 3.20918 0.004043 -0.003168 -0.006606
10.53331 12.28497 0.93587 -0.002246 -0.001485 -0.003177
1.48618 1.83046 7.56617 0.009345 0.007191 0.001033
10.93134 12.22201 7.65890 -0.000100 0.005232 -0.001836
9.80801 1.11305 11.89220 0.001306 0.002596 0.005581
9.16640 1.88763 0.73376 -0.003408 0.001356 0.002010
13.29216 2.67843 1.66120 -0.008319 -0.001453 -0.001469
0.48908 1.84973 12.83551 -0.013711 0.004266 0.006740
8.98837 4.06196 1.17901 0.000403 -0.002507 0.006576
7.05688 5.23625 2.20061 0.013119 -0.005427 0.006167
8.46629 4.15242 6.11682 0.000556 0.001697 -0.009106
10.38251 2.91728 5.08543 -0.004690 0.001252 -0.005631
7.25503 9.10170 7.18768 0.002023 0.005087 -0.000788
3.13163 6.15719 7.12988 -0.005789 0.000377 0.000450
1.11804 10.14511 9.23931 0.000074 0.008020 0.003298
13.42665 12.14044 9.88577 -0.002377 0.006056 -0.001969
3.58699 0.32696 11.49663 0.001771 0.006798 0.004549
4.75251 11.67530 10.99594 -0.006473 0.000598 0.003264
13.23709 3.36776 11.17222 0.010070 -0.004261 -0.004959
11.51148 3.42516 9.38344 0.007818 -0.000927 -0.001024
1.17139 4.99752 6.86643 -0.001539 0.000678 -0.014556
2.91143 4.39683 8.51897 -0.002864 -0.003299 -0.008167
11.82149 7.29687 3.68379 0.002242 -0.007283 -0.005844
9.73898 8.40999 8.19126 -0.004244 0.001653 -0.005232
7.78974 10.65027 2.44111 0.000046 0.011400 0.009222
6.36408 12.54844 1.72488 0.005444 -0.000856 0.009481
7.86728 1.44180 4.99107 0.001683 -0.006428 -0.000299
9.30396 13.00637 5.71652 -0.004365 -0.001869 -0.003766
4.01205 2.71627 3.03527 0.006821 0.002072 -0.000920
2.83209 3.45811 0.95996 0.001998 -0.001116 0.005101
5.86782 1.53320 11.97654 -0.010736 0.002273 0.004631
7.06811 0.86620 0.61407 -0.009952 0.004618 -0.005373
11.26147 6.62286 10.29486 0.002546 -0.005185 0.001421
3.74773 2.87052 12.12967 -0.008097 0.001357 -0.006655
-----------------------------------------------------------------------------------
total drift: -0.031280 -0.040254 0.002591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4379057883 eV
energy without entropy= -1428.4851582016 energy(sigma->0) = -1428.45365659
d Force = 0.1360987E-04[-0.954E-05, 0.368E-04] d Energy = 0.6134163E-05 0.748E-05
d Force =-0.5349859E+00[-0.535E+00,-0.535E+00] d Ewald =-0.5349861E+00 0.195E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2261842E-03 (-0.6132789E-02)
number of electron 692.0000054 magnetization
augmentation part 29.5142541 magnetization
free energy = -0.142843813386E+04 energy without entropy= -0.142848545478E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1043343E-03 (-0.1332419E-03)
number of electron 692.0000054 magnetization
augmentation part 29.5141863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9252
0.9252
free energy = -0.142843823819E+04 energy without entropy= -0.142848552791E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.9514690E-05 (-0.3467366E-05)
number of electron 692.0000054 magnetization
augmentation part 29.5141863 magnetization
free energy = -0.142843822868E+04 energy without entropy= -0.142848556581E+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 -57.1065 2 -55.1907 3 -55.2090 4 -57.1270 5 -55.0482
6 -55.2560 7 -55.2720 8 -55.1577 9 -57.1947 10 -57.2167
11 -55.3127 12 -54.3955 13 -54.2774 14 -55.8288 15 -54.3338
16 -54.4488 17 -55.6389 18 -54.2207 19 -54.3162 20 -55.3621
21 -54.3720 22 -54.2085 23 -57.3824 24 -55.4924 25 -55.4868
26 -57.4243 27 -55.3893 28 -55.4969 29 -55.4644 30 -55.3129
31 -57.3606 32 -57.4064 33 -55.2770 34 -54.0792 35 -54.0324
36 -55.3915 37 -53.8449 38 -54.1052 39 -55.5348 40 -54.1026
41 -54.2678 42 -55.2142 43 -54.2292 44 -54.0859 45 -57.2653
46 -55.2945 47 -55.3731 48 -57.2581 49 -55.2403 50 -55.4457
51 -55.2175 52 -55.1641 53 -56.9060 54 -57.4553 55 -55.3352
56 -54.1652 57 -54.2536 58 -55.6615 59 -54.1422 60 -54.2357
61 -55.9396 62 -54.3421 63 -54.5204 64 -55.3623 65 -54.6303
66 -54.4770 67 -57.1733 68 -55.3504 69 -55.3528 70 -57.2394
71 -55.1950 72 -55.2972 73 -55.3434 74 -55.2736 75 -57.2856
76 -57.1343 77 -55.2704 78 -54.1356 79 -54.1877 80 -55.7141
81 -54.0958 82 -54.1495 83 -56.4143 84 -54.9872 85 -54.9798
86 -56.0013 87 -55.1447 88 -54.5860 89 -57.8293 90 -55.5578
91 -55.5656 92 -57.6773 93 -55.3717 94 -55.3999 95 -55.3826
96 -55.3620 97 -57.3067 98 -57.2493 99 -55.3986 100 -54.4987
101 -54.3832 102 -55.8123 103 -54.2648 104 -54.4769 105 -55.4071
106 -53.7359 107 -53.8010 108 -53.5992 109 -53.9309 110 -53.9977
111 -70.2326 112 -70.5678 113 -70.8668 114 -70.8268 115 -70.6425
116 -70.5282 117 -70.5503 118 -70.6550 119 -71.1465 120 -70.7520
121 -77.2272 122 -75.8010 123 -75.7725 124 -75.8985 125 -75.9574
126 -76.8217 127 -76.0569 128 -76.1474 129 -76.1055 130 -76.1139
131 -77.2656 132 -76.0437 133 -75.8953 134 -75.4896 135 -75.7209
136 -77.1625 137 -75.8059 138 -75.9770 139 -75.9751 140 -75.8451
141 -77.0750 142 -76.6552 143 -76.4020 144 -76.0220 145 -75.9406
146 -37.9135 147 -38.0657 148 -37.5807 149 -37.5892 150 -37.7157
151 -37.7278 152 -37.4440 153 -37.4645 154 -37.7136 155 -37.6133
156 -38.3690 157 -38.1748 158 -37.2391 159 -37.3734 160 -36.9217
161 -37.2403 162 -37.2962 163 -37.3804 164 -37.5354 165 -37.3970
166 -38.2494 167 -38.0836 168 -37.2036 169 -37.6781 170 -37.3693
171 -37.3961 172 -37.5787 173 -37.6837 174 -37.9936 175 -37.8320
176 -38.1382 177 -38.2289 178 -37.2362 179 -37.6414 180 -37.3310
181 -37.1637 182 -37.8309 183 -38.0635 184 -38.1472 185 -37.7090
186 -38.2915 187 -38.3255 188 -37.6590 189 -37.6937 190 -37.5533
191 -37.7736 192 -36.8283 193 -36.9939 194 -37.2917 195 -37.5260
196 -39.8199 197 -36.7667
E-fermi : -0.3383 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9488 2.00000
2 -22.6486 2.00000
3 -22.6270 2.00000
4 -22.5886 2.00000
5 -22.5852 2.00000
6 -22.5372 2.00000
7 -22.5040 2.00000
8 -22.4870 2.00000
9 -22.4214 2.00000
10 -22.3941 2.00000
11 -22.3559 2.00000
12 -22.3527 2.00000
13 -22.3122 2.00000
14 -22.2454 2.00000
15 -22.1820 2.00000
16 -22.0598 2.00000
17 -22.0456 2.00000
18 -21.9317 2.00000
19 -21.8806 2.00000
20 -21.8485 2.00000
21 -21.8415 2.00000
22 -21.8140 2.00000
23 -21.7563 2.00000
24 -21.6969 2.00000
25 -21.4562 2.00000
26 -20.2399 2.00000
27 -19.9135 2.00000
28 -19.8504 2.00000
29 -19.8277 2.00000
30 -19.7308 2.00000
31 -19.6926 2.00000
32 -19.6885 2.00000
33 -19.6595 2.00000
34 -19.6168 2.00000
35 -19.3410 2.00000
36 -18.1217 2.00000
37 -18.0628 2.00000
38 -17.9322 2.00000
39 -17.8971 2.00000
40 -17.7079 2.00000
41 -17.2387 2.00000
42 -17.0901 2.00000
43 -17.0729 2.00000
44 -16.9276 2.00000
45 -16.8579 2.00000
46 -16.8020 2.00000
47 -16.7251 2.00000
48 -16.6468 2.00000
49 -16.5487 2.00000
50 -16.3475 2.00000
51 -15.9761 2.00000
52 -15.9105 2.00000
53 -15.8182 2.00000
54 -15.7088 2.00000
55 -15.5778 2.00000
56 -15.3215 2.00000
57 -15.2327 2.00000
58 -15.2141 2.00000
59 -15.0368 2.00000
60 -14.9643 2.00000
61 -14.9475 2.00000
62 -14.7363 2.00000
63 -14.7031 2.00000
64 -14.6771 2.00000
65 -14.3783 2.00000
66 -14.2871 2.00000
67 -14.2504 2.00000
68 -14.1804 2.00000
69 -14.1507 2.00000
70 -14.1297 2.00000
71 -14.0413 2.00000
72 -13.9882 2.00000
73 -13.9425 2.00000
74 -13.9303 2.00000
75 -13.8810 2.00000
76 -13.8224 2.00000
77 -13.6649 2.00000
78 -13.5887 2.00000
79 -13.4446 2.00000
80 -13.3327 2.00000
81 -12.9969 2.00000
82 -12.8746 2.00000
83 -12.8435 2.00000
84 -12.7485 2.00000
85 -12.6141 2.00000
86 -12.5260 2.00000
87 -12.5135 2.00000
88 -12.4554 2.00000
89 -12.4015 2.00000
90 -12.2407 2.00000
91 -12.1291 2.00000
92 -11.9574 2.00000
93 -11.9290 2.00000
94 -11.6984 2.00000
95 -11.6670 2.00000
96 -11.5719 2.00000
97 -11.4156 2.00000
98 -11.4025 2.00000
99 -11.2699 2.00000
100 -11.1698 2.00000
101 -11.1263 2.00000
102 -11.0235 2.00000
103 -10.9957 2.00000
104 -10.9532 2.00000
105 -10.9327 2.00000
106 -10.8527 2.00000
107 -10.7914 2.00000
108 -10.6433 2.00000
109 -10.6074 2.00000
110 -10.5232 2.00000
111 -10.4996 2.00000
112 -10.4836 2.00000
113 -10.3746 2.00000
114 -10.3322 2.00000
115 -10.2909 2.00000
116 -10.2275 2.00000
117 -10.2179 2.00000
118 -10.1574 2.00000
119 -10.1343 2.00000
120 -10.0583 2.00000
121 -10.0053 2.00000
122 -9.9610 2.00000
123 -9.8727 2.00000
124 -9.7506 2.00000
125 -9.6660 2.00000
126 -9.5256 2.00000
127 -9.4219 2.00000
128 -9.3714 2.00000
129 -9.2795 2.00000
130 -9.1702 2.00000
131 -9.1320 2.00000
132 -9.0693 2.00000
133 -9.0530 2.00000
134 -8.9967 2.00000
135 -8.9060 2.00000
136 -8.8104 2.00000
137 -8.7706 2.00000
138 -8.7528 2.00000
139 -8.7384 2.00000
140 -8.6591 2.00000
141 -8.6497 2.00000
142 -8.4222 2.00000
143 -8.3562 2.00000
144 -8.3014 2.00000
145 -8.2349 2.00000
146 -8.0946 2.00000
147 -8.0615 2.00000
148 -8.0380 2.00000
149 -7.9677 2.00000
150 -7.8645 2.00000
151 -7.8180 2.00000
152 -7.8020 2.00000
153 -7.7529 2.00000
154 -7.7421 2.00000
155 -7.6708 2.00000
156 -7.6278 2.00000
157 -7.5832 2.00000
158 -7.5276 2.00000
159 -7.4840 2.00000
160 -7.3808 2.00000
161 -7.3437 2.00000
162 -7.2989 2.00000
163 -7.2536 2.00000
164 -7.1685 2.00000
165 -7.1500 2.00000
166 -7.1124 2.00000
167 -7.0969 2.00000
168 -7.0756 2.00000
169 -7.0709 2.00000
170 -7.0579 2.00000
171 -7.0054 2.00000
172 -6.9846 2.00000
173 -6.9713 2.00000
174 -6.9607 2.00000
175 -6.9205 2.00000
176 -6.8880 2.00000
177 -6.8683 2.00000
178 -6.8459 2.00000
179 -6.8094 2.00000
180 -6.7753 2.00000
181 -6.7651 2.00000
182 -6.7504 2.00000
183 -6.6996 2.00000
184 -6.6924 2.00000
185 -6.6416 2.00000
186 -6.6370 2.00000
187 -6.6138 2.00000
188 -6.5889 2.00000
189 -6.5385 2.00000
190 -6.5262 2.00000
191 -6.4724 2.00000
192 -6.4319 2.00000
193 -6.4117 2.00000
194 -6.3889 2.00000
195 -6.3525 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 904.81754 904.81754 904.81754
Ewald -3830.83024 14.35010 -3049.56164 -203.76171 2226.92212 1103.62639
Hartree 5969.47314 9596.64480 6469.37278 -328.49280 1132.55181 201.87354
E(xc) -2772.77457 -2774.76071 -2772.57646 1.01122 5.74079 4.84355
Local -10776.07205-18342.90701-12117.84815 559.67939 -3289.19738 -1226.41287
n-local -1260.25018 -1258.97302 -1258.17100 -8.15725 -0.09724 -5.05986
augment 137.00864 139.33772 140.76965 -0.38563 2.31239 0.22322
Kinetic 11609.77435 11707.48937 11666.32707 -18.48419 -79.11037 -75.02104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8533760 -14.0012028 -16.8701906 1.4090374 -0.8778763 4.0729320
in kB -12.4194495 -9.2231350 -11.1130484 0.9281876 -0.5782912 2.6829982
external PRESSURE = -10.9185443 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.456E+02 -.330E+02 -.474E+02 0.484E+02 0.372E+02 0.501E+02 -.282E+01 -.427E+01 -.279E+01 0.147E-04 0.176E-03 -.499E-03
-.681E+02 -.696E+01 -.523E+02 0.739E+02 0.627E+01 0.538E+02 -.575E+01 0.685E+00 -.156E+01 0.419E-03 0.497E-03 -.473E-03
0.608E+01 -.261E+02 -.576E+02 -.777E+01 0.278E+02 0.628E+02 0.170E+01 -.166E+01 -.518E+01 -.407E-03 -.169E-03 0.306E-03
0.731E+02 0.117E+02 -.311E+00 -.788E+02 -.125E+02 0.146E+01 0.573E+01 0.792E+00 -.115E+01 0.757E-04 -.865E-04 0.451E-03
-.338E+02 -.269E+02 0.653E+02 0.353E+02 0.293E+02 -.704E+02 -.152E+01 -.247E+01 0.517E+01 -.329E-03 0.848E-03 0.766E-03
-.411E+02 -.184E+02 0.142E+02 0.468E+02 0.195E+02 -.152E+02 -.576E+01 -.111E+01 0.997E+00 0.195E-03 0.371E-03 0.767E-03
-.406E+02 0.211E+02 0.631E+02 0.429E+02 -.225E+02 -.684E+02 -.233E+01 0.132E+01 0.526E+01 0.481E-04 0.598E-03 -.830E-04
0.243E+02 -.177E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.239E+01 -.135E+01 -.523E+01 0.491E-03 0.214E-03 0.187E-03
0.227E+02 0.495E+02 0.547E+02 -.228E+02 -.545E+02 -.577E+02 0.795E-01 0.503E+01 0.300E+01 0.382E-03 0.313E-03 -.753E-03
0.380E+02 0.215E+02 0.610E+02 -.416E+02 -.221E+02 -.656E+02 0.354E+01 0.621E+00 0.462E+01 0.433E-03 -.410E-03 -.135E-03
-.491E+00 -.457E+02 -.370E+02 0.410E+00 0.507E+02 0.399E+02 0.828E-01 -.507E+01 -.293E+01 0.196E-04 -.123E-03 0.620E-04
-.279E+02 -.334E+02 -.465E+02 0.313E+02 0.339E+02 0.512E+02 -.336E+01 -.492E+00 -.475E+01 0.413E-03 -.303E-03 -.276E-03
0.377E+02 -.157E+02 -.443E+02 -.397E+02 0.171E+02 0.497E+02 0.207E+01 -.138E+01 -.535E+01 -.104E-02 -.368E-03 0.427E-03
0.438E+02 -.293E+02 -.179E+02 -.486E+02 0.324E+02 0.184E+02 0.482E+01 -.310E+01 -.437E+00 -.291E-03 -.120E-03 -.257E-03
-.142E+02 0.262E+02 0.246E+02 0.164E+02 -.278E+02 -.297E+02 -.219E+01 0.154E+01 0.507E+01 0.634E-03 0.425E-03 -.301E-03
-.399E+02 0.360E+02 0.207E+02 0.449E+02 -.389E+02 -.212E+02 -.494E+01 0.292E+01 0.478E+00 0.571E-03 -.280E-03 -.619E-03
0.564E+02 0.260E+01 0.315E+02 -.621E+02 -.445E+01 -.358E+02 0.560E+01 0.184E+01 0.429E+01 -.322E-03 0.539E-03 -.143E-03
0.914E+01 -.179E+02 0.175E+02 -.121E+02 0.197E+02 -.223E+02 0.292E+01 -.181E+01 0.485E+01 0.467E-03 0.256E-03 -.311E-03
-----------------------------------------------------------------------------------------------
0.916E+01 0.551E+01 0.603E+02 0.163E-11 -.323E-12 0.152E-11 -.922E+01 -.555E+01 -.603E+02 0.194E-01 -.836E-02 0.188E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59034 5.98253 11.81673 0.001759 -0.002884 0.002930
0.29107 6.67808 12.40721 -0.006808 0.000328 -0.003719
0.37824 7.95111 11.82596 -0.003010 -0.000152 0.002505
12.76589 8.06712 10.79836 0.006092 -0.004199 0.003828
1.30522 8.89320 12.25607 -0.003141 -0.004454 -0.004470
2.12319 8.47694 13.29926 0.002351 -0.006176 -0.004427
2.05006 7.19422 0.45792 -0.001799 -0.005533 0.000579
1.13759 6.24336 0.01830 -0.008103 -0.005612 -0.000615
2.90571 7.16321 1.67075 0.010807 0.000531 0.007288
3.02440 9.30553 0.73039 0.004414 0.002221 -0.003580
3.66596 9.06110 3.09575 0.005304 0.009287 0.003341
4.60052 10.08496 3.23711 0.001120 -0.000959 0.006317
4.68027 10.80157 4.43230 -0.005711 -0.002292 0.002317
3.81937 10.47242 5.47754 0.001675 -0.005570 0.001481
2.88790 9.43488 5.34327 -0.000309 0.002887 -0.003931
2.81101 8.72978 4.15636 0.003103 0.002918 -0.001973
4.46451 12.27440 6.99189 0.000280 0.001742 0.004451
5.85316 12.37246 7.02225 -0.004745 -0.003627 -0.000132
6.43793 0.03222 7.59012 -0.001064 -0.005149 -0.001381
5.62964 1.04407 8.11005 0.006260 -0.000394 0.004182
4.23670 0.95257 8.03720 0.003170 -0.000248 -0.000617
3.65962 13.29990 7.47438 0.000633 -0.000885 -0.000304
7.18449 2.06898 9.80299 -0.000344 0.000016 0.004941
7.30270 3.43889 10.37237 -0.000094 0.000013 -0.000944
6.34477 4.25200 9.75866 0.004820 0.000572 -0.000423
5.66071 3.45528 8.71935 -0.001407 -0.004993 -0.000519
6.13749 5.58202 10.10911 0.000447 -0.001998 -0.000150
7.00760 6.06470 11.07746 0.002277 0.001635 0.008101
7.98654 5.26014 11.66650 0.001017 0.002173 -0.000139
8.15921 3.91587 11.35815 -0.003245 0.001779 0.007123
8.83923 6.11675 12.51724 -0.003525 -0.003735 0.003013
7.19838 7.45783 11.55858 0.005288 0.009785 0.002090
9.26300 8.57218 12.48816 0.000385 0.000682 -0.003155
10.27300 8.51668 0.05108 0.001792 0.008094 -0.003114
11.26780 9.48473 0.06400 0.001630 -0.002344 0.003217
11.23577 10.53083 12.54923 0.004195 0.004414 -0.002723
10.19519 10.63060 11.62616 0.001949 0.001215 -0.009761
9.20952 9.64970 11.58926 0.009181 0.001826 -0.005970
12.59776 11.97221 0.38316 0.005538 0.002427 0.003279
0.46706 12.09939 0.75805 0.007538 0.002307 0.005097
0.78681 12.49505 2.06275 0.000089 -0.000732 0.004703
13.22749 12.79598 2.95447 0.001265 0.001359 0.002363
11.89297 12.77637 2.52541 0.009920 0.001327 0.000460
11.57314 12.35117 1.25285 0.005793 0.001001 0.001084
12.57249 12.31265 5.24628 0.007008 -0.001874 -0.002369
12.62080 13.03006 6.52518 -0.003632 -0.000423 -0.004246
0.20399 0.47952 6.46161 -0.000699 -0.002486 -0.006175
0.69159 0.53035 5.03929 -0.000020 -0.009885 -0.009741
0.62103 1.17061 7.59562 0.005686 0.001371 -0.000847
13.31956 0.96803 8.74244 -0.005677 -0.001717 0.001546
12.15443 0.20599 8.71550 0.001724 0.002701 0.002455
11.79310 12.89140 7.62750 -0.004761 -0.002948 -0.000899
11.45607 0.31429 10.00827 0.002210 0.004731 0.000437
0.04839 1.49412 10.15638 -0.014103 0.006815 0.004616
11.92471 1.47400 12.16899 0.000887 0.000933 -0.003725
10.57536 1.48590 12.56844 0.006951 -0.002807 -0.006647
10.21331 1.92937 0.43537 0.003416 -0.003978 -0.001462
11.18708 2.39502 1.32058 0.000530 -0.002753 -0.004813
12.53185 2.36120 0.94529 0.003735 -0.004393 -0.001861
12.90214 1.89129 13.09210 -0.001046 -0.004870 -0.009622
9.78843 3.38914 3.06986 0.001027 -0.005539 -0.004418
8.84651 4.02715 2.25584 -0.005015 0.005610 -0.011605
7.77117 4.70657 2.83320 -0.000063 0.000861 0.004437
7.62952 4.75293 4.21782 0.000580 0.004554 0.006202
8.56760 4.09973 5.03002 0.000222 -0.000813 -0.004897
9.63681 3.41637 4.46425 -0.001619 0.001648 0.003420
5.39151 5.38215 5.37037 0.001196 0.001180 0.000274
5.11850 6.52266 6.31743 -0.003763 -0.002622 -0.007977
6.22915 7.37534 6.30864 -0.004814 0.000972 -0.008007
7.17160 6.88673 5.28095 0.004584 -0.007326 -0.003053
6.37958 8.45253 7.17782 -0.006712 -0.000480 0.000688
5.31104 8.65819 8.03795 -0.003610 0.002930 0.003822
4.15598 7.87471 7.99749 -0.004214 0.003466 0.003739
4.02701 6.77384 7.14820 -0.007349 0.001956 0.002290
3.15560 8.49813 8.90853 -0.001465 0.001087 0.003746
5.11484 9.75707 9.01208 -0.006689 -0.003020 0.002786
3.05418 10.78938 9.97699 -0.000595 -0.006537 -0.001496
1.69224 10.94601 9.69835 -0.000479 -0.002300 0.002152
1.02462 12.11614 10.04794 -0.003515 -0.000036 -0.000811
1.72976 13.19372 10.59118 0.002426 -0.006071 0.001520
3.05810 12.99557 10.98162 0.004550 0.000630 0.005236
3.71363 11.79713 10.70165 -0.005152 -0.005111 0.001699
1.49518 3.64478 10.00173 -0.007842 0.011144 0.025415
0.09564 3.06768 10.16170 0.001795 0.003290 -0.025218
12.56779 3.59052 9.17546 -0.001518 0.006642 0.000124
12.96289 4.29859 8.09212 0.015546 -0.010583 0.000381
0.90056 4.52216 7.80890 -0.002866 -0.003504 0.004111
1.85923 4.18158 8.69988 0.004542 -0.012586 0.000251
11.07125 5.85602 7.88573 -0.002925 -0.004763 -0.008277
10.86767 6.98743 6.97767 -0.003866 0.008145 -0.001052
11.51272 6.70817 5.76397 -0.007856 0.000566 -0.000784
12.29849 5.46206 5.94496 -0.003942 0.000872 -0.008176
11.38837 7.54002 4.65417 -0.003345 0.002719 -0.000881
10.63097 8.68552 4.87600 -0.000995 -0.002408 0.002250
10.10991 9.01212 6.13013 -0.009397 0.000922 -0.003689
10.18686 8.16970 7.22664 -0.001407 0.000067 -0.002539
9.33448 10.26163 6.01254 0.003787 0.010872 -0.005458
10.10034 9.67538 3.90263 -0.000857 0.004583 0.011148
8.61615 11.70206 4.13522 -0.003095 -0.003020 0.000005
7.81584 11.58953 2.99409 -0.001170 0.009374 0.001068
7.02257 12.66210 2.58517 -0.000736 0.000648 0.000600
7.03300 0.37949 3.33074 0.002037 -0.000340 0.004069
7.87668 0.50415 4.43977 0.003234 -0.000283 0.002643
8.66899 12.91292 4.83774 0.001280 -0.002291 -0.004956
5.58420 1.73673 1.93771 -0.002296 0.007709 -0.003769
4.39640 2.46522 2.04564 -0.001374 0.004361 -0.004112
3.74994 2.87339 0.88164 0.011711 -0.003906 -0.002871
4.26968 2.54823 13.02841 0.005079 -0.009571 0.003819
5.45320 1.81498 12.94491 0.001771 -0.002722 0.009144
6.13106 1.41640 0.69297 -0.005447 0.004315 0.008396
12.04788 6.87515 10.90191 0.001746 -0.002717 0.002521
3.41026 8.48042 1.82298 0.000140 0.007114 0.005736
6.19391 2.15608 8.78968 0.002776 -0.000722 0.007469
8.39959 7.45254 12.31140 0.007156 0.011912 -0.000003
13.40803 13.00862 4.35277 -0.002897 0.001573 0.002722
12.28184 1.05556 10.85353 0.001792 0.004433 0.010144
6.70116 5.63566 4.86108 0.006187 -0.011532 -0.007648
3.75782 9.66393 9.44777 -0.001395 -0.004015 -0.000295
12.04055 5.02412 7.28844 0.004344 -0.003022 -0.003581
9.31135 10.58260 4.65156 -0.005215 0.002345 0.000516
3.77846 11.10197 6.69666 0.012179 0.007621 -0.009030
12.16415 4.86204 12.06580 -0.004619 -0.005423 0.000883
12.52562 8.96946 10.00843 0.000358 -0.010159 0.002614
3.10623 6.23496 2.43897 -0.005674 0.000497 0.003247
3.33356 10.47780 0.58704 0.004019 0.001627 0.004475
12.26826 11.47250 12.53290 -0.005150 -0.002268 0.002404
7.76162 1.05286 10.14921 -0.003679 0.001858 0.004351
4.80377 3.83042 7.93040 0.007559 0.000125 0.002476
9.76045 5.75927 13.23371 -0.002524 0.001797 0.001554
6.48601 8.42711 11.34374 -0.004412 0.003305 -0.002419
10.93968 2.77360 2.63219 -0.008100 0.002649 -0.004786
11.96545 11.27792 5.00443 0.001523 0.007831 0.002188
1.52200 1.26664 4.53873 -0.000713 -0.004320 0.000553
10.34404 13.32670 10.25638 0.002840 0.000732 -0.008086
2.25902 3.72514 10.97047 0.004288 -0.001097 -0.016247
1.23260 1.01252 10.79513 -0.001412 0.001424 0.000810
4.69210 4.43288 5.08403 -0.003474 0.001194 -0.004186
8.17057 7.44179 4.84422 -0.002078 0.004642 -0.001598
2.01644 8.09814 9.11988 0.003333 0.001790 -0.001427
5.92692 10.59849 9.34940 -0.003501 -0.000918 -0.000873
6.20975 1.45513 3.13944 0.008001 -0.017484 -0.008665
10.51507 5.64275 8.96172 -0.001040 0.000093 0.006654
13.04975 4.90298 5.16542 -0.003138 -0.002112 -0.004784
8.77975 10.87656 6.92033 -0.000747 -0.006097 0.000241
10.24367 9.70213 2.69528 -0.000834 0.002443 0.002986
1.34550 9.90017 11.84715 0.002345 -0.002475 0.001395
1.04344 5.25767 0.47433 -0.002139 -0.001988 0.006333
5.24154 10.35074 2.39918 -0.002988 -0.004234 0.002235
5.39080 11.62050 4.52914 -0.004817 -0.005887 -0.002820
2.20565 9.22139 6.16661 -0.001965 0.007623 0.000049
2.06887 7.94028 4.03834 0.001662 0.009071 0.006534
6.49438 11.56323 6.68043 0.000803 0.000683 -0.000304
7.52180 0.08685 7.67808 -0.005634 0.000186 0.004095
3.61555 1.73891 8.45955 0.000571 -0.003184 0.003290
2.58214 13.15775 7.46980 0.000217 0.002037 -0.000319
5.37760 6.20001 9.63393 -0.000070 0.005311 -0.002260
8.93688 3.30828 11.82099 -0.000883 -0.000073 0.004913
10.29609 7.71344 0.77950 -0.001177 0.008469 -0.002604
12.04866 9.44329 0.82190 -0.003709 0.004778 0.001092
10.15033 11.47308 10.93875 0.006631 -0.004093 0.001221
8.40225 9.73434 10.86228 0.013412 0.000744 0.001718
1.26418 11.83911 0.06192 -0.001225 -0.003830 0.000945
1.82916 12.52524 2.38206 -0.004047 -0.001897 -0.001419
11.09676 13.07066 3.20886 0.002192 -0.001321 -0.002908
10.53367 12.28510 0.93538 0.000714 -0.000385 -0.000878
1.48649 1.83045 7.56605 0.004471 0.003299 0.001148
10.93142 12.22217 7.65873 -0.001645 0.003989 -0.002707
9.80807 1.11305 11.89230 0.000293 0.000929 0.002204
9.16641 1.88740 0.73406 -0.000482 0.000648 -0.000637
13.29220 2.67801 1.66122 -0.006507 -0.000734 -0.000116
0.48906 1.84981 12.83526 -0.008438 0.003760 0.005862
8.98844 4.06198 1.17922 0.000681 -0.001876 0.001666
7.05699 5.23632 2.20051 0.010376 -0.003374 0.004308
8.46599 4.15267 6.11668 0.000650 0.001328 -0.008623
10.38231 2.91729 5.08588 -0.007999 0.003731 -0.008857
7.25484 9.10175 7.18769 -0.003473 0.001181 -0.001231
3.13110 6.15734 7.12998 -0.003039 0.001925 0.000095
1.11787 10.14519 9.23943 -0.001010 0.005161 0.001878
13.42650 12.14065 9.88571 -0.001450 0.004932 -0.002353
3.58697 0.32682 11.49708 -0.000185 0.003422 0.002249
4.75229 11.67492 10.99634 -0.004527 0.000024 0.003861
13.23724 3.36775 11.17187 0.007858 -0.001839 0.002374
11.51154 3.42541 9.38324 0.002504 -0.003248 0.002373
1.17137 4.99691 6.86583 -0.002941 -0.000072 -0.012254
2.91155 4.39652 8.51840 -0.000874 -0.003187 -0.008199
11.82155 7.29661 3.68379 0.001931 -0.006460 -0.008501
9.73877 8.40987 8.19107 -0.006418 0.002190 -0.000617
7.78954 10.65028 2.44159 0.000924 0.007644 0.007912
6.36405 12.54832 1.72506 0.005468 -0.000078 0.009801
7.86732 1.44216 4.99121 0.002132 -0.006101 0.000622
9.30374 13.00657 5.71673 -0.000813 -0.003014 -0.000192
4.01249 2.71662 3.03518 0.005050 0.003302 0.006517
2.83196 3.45813 0.96015 0.004429 -0.001818 0.005026
5.86735 1.53295 11.97676 -0.007768 0.000376 -0.000507
7.06801 0.86617 0.61412 -0.009332 0.004378 -0.003852
11.26161 6.62253 10.29505 -0.000597 -0.006186 -0.001073
3.74749 2.87034 12.12990 -0.005176 -0.001193 -0.000079
-----------------------------------------------------------------------------------
total drift: -0.035226 -0.043546 -0.000750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4382286785 eV
energy without entropy= -1428.4855658062 energy(sigma->0) = -1428.45400772
d Force = 0.3254823E-03[ 0.228E-03, 0.423E-03] d Energy = 0.3228902E-03 0.259E-05
d Force = 0.4879798E+00[ 0.488E+00, 0.488E+00] d Ewald = 0.4879795E+00 0.249E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000323 1 .order -0.000325 -0.000423 -0.000228
(g-gl).g = 0.117E-02 g.g = 0.143E-02 gl.gl = 0.174E-02
g(Force) = 0.143E-02 g(Stress)= 0.000E+00 ortho = 0.991E-04
gamma = 0.67297
trial = 0.28265
opt step = 0.61323 (harmonic = 0.61323) maximal distance =0.00126975
next E = -1428.438365 (d E = -0.00046)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2956971E-05 (-0.8261733E-02)
number of electron 692.0000055 magnetization
augmentation part 29.5143664 magnetization
free energy = -0.142843823524E+04 energy without entropy= -0.142848564344E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1283960E-03 (-0.1703639E-03)
number of electron 692.0000055 magnetization
augmentation part 29.5143060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
1.0038
free energy = -0.142843836363E+04 energy without entropy= -0.142848577633E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1090363E-04 (-0.5063450E-05)
number of electron 692.0000055 magnetization
augmentation part 29.5143483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
0.9548 2.0047
free energy = -0.142843835273E+04 energy without entropy= -0.142848582364E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) : 0.1762091E-06 (-0.2752334E-05)
number of electron 692.0000055 magnetization
augmentation part 29.5143483 magnetization
free energy = -0.142843835255E+04 energy without entropy= -0.142848580705E+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 -57.1063 2 -55.1908 3 -55.2090 4 -57.1274 5 -55.0485
6 -55.2562 7 -55.2721 8 -55.1575 9 -57.1942 10 -57.2170
11 -55.3126 12 -54.3955 13 -54.2766 14 -55.8283 15 -54.3333
16 -54.4486 17 -55.6383 18 -54.2196 19 -54.3152 20 -55.3611
21 -54.3710 22 -54.2076 23 -57.3818 24 -55.4923 25 -55.4871
26 -57.4236 27 -55.3900 28 -55.4975 29 -55.4649 30 -55.3133
31 -57.3614 32 -57.4058 33 -55.2775 34 -54.0796 35 -54.0328
36 -55.3921 37 -53.8446 38 -54.1050 39 -55.5363 40 -54.1038
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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 904.81754 904.81754 904.81754
Ewald -3831.40695 12.94711 -3048.15251 -203.57063 2226.85719 1103.83897
Hartree 5969.07982 9595.73121 6470.17590 -328.53551 1132.45727 202.22440
E(xc) -2772.77580 -2774.76313 -2772.57436 1.01248 5.74083 4.84329
Local -10775.10721-18340.64823-12119.99343 559.57635 -3288.98593 -1227.04385
n-local -1260.24810 -1258.97476 -1258.18554 -8.15385 -0.09043 -5.06073
augment 137.00698 139.33830 140.77317 -0.38676 2.31230 0.22213
Kinetic 11609.74635 11707.50968 11666.33617 -18.52639 -79.15215 -75.00393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8873647 -14.0422676 -16.8030587 1.4156940 -0.8609194 4.0202681
in kB -12.4418392 -9.2501859 -11.0688260 0.9325725 -0.5671210 2.6483064
external PRESSURE = -10.9202837 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.652E+02 0.127E+02 -.860E+01 -.708E+02 -.130E+02 0.102E+02 0.556E+01 0.252E+00 -.157E+01 -.102E-02 -.171E-03 0.117E-03
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-----------------------------------------------------------------------------------------------
0.926E+01 0.552E+01 0.604E+02 0.391E-12 -.150E-11 0.711E-12 -.926E+01 -.554E+01 -.603E+02 -.321E-01 -.217E-01 -.103E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59009 5.98213 11.81692 0.012701 0.000183 0.009581
0.29092 6.67778 12.40742 -0.001583 0.000583 0.000564
0.37827 7.95082 11.82602 -0.007302 -0.010588 0.004550
12.76589 8.06642 10.79840 0.009950 0.007674 0.002615
1.30523 8.89285 12.25608 -0.001722 -0.002779 -0.004535
2.12318 8.47679 13.29934 0.001571 -0.014454 -0.002457
2.04997 7.19402 0.45827 -0.001785 -0.002230 -0.002505
1.13752 6.24309 0.01871 -0.012467 -0.004874 -0.005700
2.90579 7.16315 1.67109 0.005626 -0.001141 -0.000457
3.02454 9.30527 0.73029 0.004047 0.009733 -0.004412
3.66575 9.06094 3.09577 0.019533 0.025663 0.004220
4.60065 10.08508 3.23728 -0.014245 -0.022523 -0.003935
4.68025 10.80140 4.43240 0.010106 0.011719 -0.003433
3.81951 10.47248 5.47735 -0.012555 -0.012362 0.012387
2.88767 9.43498 5.34316 0.011074 0.014692 -0.000113
2.81076 8.73001 4.15643 -0.003540 -0.010933 -0.012029
4.46449 12.27451 6.99189 0.005632 0.005971 0.004194
5.85321 12.37253 7.02235 -0.008978 -0.002042 0.001395
6.43796 0.03218 7.59049 0.002817 -0.005310 -0.004430
5.62982 1.04415 8.11021 0.003260 0.000515 0.007552
4.23683 0.95259 8.03749 0.006851 -0.003258 -0.004439
3.65965 13.30003 7.47451 0.000938 -0.001270 -0.000390
7.18468 2.06917 9.80355 -0.008974 -0.003501 -0.004932
7.30279 3.43885 10.37267 -0.000306 0.011045 0.003032
6.34497 4.25209 9.75883 0.005000 0.002162 0.000413
5.66103 3.45542 8.71949 -0.001947 -0.010156 -0.003017
6.13771 5.58214 10.10912 -0.000673 0.005253 0.002753
7.00767 6.06498 11.07772 0.001846 -0.003821 0.003633
7.98663 5.26031 11.66684 -0.006963 0.007674 -0.002942
8.15902 3.91606 11.35858 0.003546 -0.004408 0.008125
8.83901 6.11700 12.51762 0.001619 -0.001347 0.004695
7.19846 7.45819 11.55874 0.002664 0.004108 -0.000109
9.26305 8.57261 12.48798 0.004273 -0.000527 -0.002533
10.27322 8.51723 0.05081 -0.008919 -0.003857 0.001130
11.26787 9.48512 0.06367 0.010763 0.001991 0.008443
11.23594 10.53112 12.54883 0.005443 0.005497 -0.004708
10.19562 10.63057 11.62535 0.011244 0.009520 -0.004420
9.21015 9.64992 11.58871 -0.006894 -0.011043 -0.004995
12.59840 11.97238 0.38310 -0.002371 -0.002343 -0.005690
0.46771 12.09942 0.75809 0.002596 -0.001150 -0.004343
0.78725 12.49497 2.06282 0.004856 -0.002700 0.000382
13.22808 12.79569 2.95443 -0.009303 0.004833 0.001003
11.89352 12.77643 2.52528 0.009724 -0.001734 -0.003603
11.57357 12.35141 1.25268 0.009789 -0.002920 -0.004152
12.57270 12.31273 5.24599 -0.000103 -0.009038 -0.000408
12.62068 13.03008 6.52497 0.011481 0.006845 -0.016663
0.20406 0.47958 6.46138 -0.003765 -0.007086 -0.008904
0.69186 0.53016 5.03885 0.000087 -0.006536 0.001712
0.62115 1.17056 7.59547 0.014687 0.006734 -0.006363
13.31980 0.96801 8.74221 -0.020333 -0.005303 0.007836
12.15429 0.20607 8.71518 0.014670 0.011174 0.007347
11.79315 12.89153 7.62709 -0.012920 -0.004309 0.011254
11.45616 0.31463 10.00825 -0.007536 -0.006556 -0.014304
0.04829 1.49424 10.15631 -0.005407 0.001885 -0.002025
11.92490 1.47402 12.16865 -0.002248 0.001713 0.004413
10.57561 1.48575 12.56826 0.003410 -0.000502 -0.000247
10.21334 1.92900 0.43530 0.006956 -0.001909 -0.001376
11.18723 2.39471 1.32039 -0.006087 0.000802 0.007348
12.53198 2.36085 0.94530 0.002525 -0.005191 -0.009802
12.90230 1.89116 13.09183 -0.009085 -0.002081 -0.002105
9.78829 3.38910 3.07005 0.000331 -0.003238 -0.009368
8.84642 4.02734 2.25589 -0.001686 0.001125 -0.000887
7.77108 4.70675 2.83318 0.001663 -0.000798 0.004306
7.62921 4.75310 4.21773 0.003262 0.000446 0.007790
8.56740 4.09983 5.02989 -0.007526 0.005135 0.000024
9.63662 3.41651 4.46449 0.006822 -0.004697 0.001076
5.39095 5.38228 5.37016 0.005035 0.003002 0.002021
5.11793 6.52271 6.31729 -0.000411 0.000571 -0.006528
6.22865 7.37545 6.30844 -0.006823 -0.002817 -0.006988
7.17121 6.88686 5.28081 -0.003156 -0.013944 -0.001030
6.37910 8.45248 7.17770 -0.002377 0.007910 0.006757
5.31056 8.65824 8.03802 -0.000217 0.002577 0.001944
4.15544 7.87482 7.99760 0.003494 0.002212 0.000525
4.02655 6.77398 7.14820 -0.011030 -0.000707 0.002946
3.15524 8.49812 8.90871 0.006981 0.007300 0.003243
5.11445 9.75715 9.01234 -0.008205 -0.010957 -0.002826
3.05399 10.78924 9.97708 -0.002004 -0.001276 0.002666
1.69213 10.94593 9.69841 -0.003350 0.000997 0.002047
1.02446 12.11608 10.04781 0.000026 0.005972 0.002311
1.72976 13.19365 10.59110 0.003561 -0.005901 0.002354
3.05812 12.99538 10.98182 0.001419 0.004884 0.005809
3.71352 11.79682 10.70192 -0.008608 -0.002082 0.000003
1.49495 3.64485 10.00132 0.014309 0.016072 0.030718
0.09562 3.06782 10.16151 0.004826 -0.003273 -0.027799
12.56778 3.59035 9.17555 -0.000053 0.019353 -0.017276
12.96266 4.29843 8.09193 0.022901 -0.011278 0.003437
0.90056 4.52188 7.80853 -0.008971 -0.000879 -0.002308
1.85942 4.18152 8.69931 -0.006580 -0.017373 0.008960
11.07125 5.85601 7.88558 -0.005603 -0.006002 -0.001986
10.86740 6.98724 6.97759 -0.005037 0.011388 -0.003088
11.51236 6.70792 5.76388 -0.007350 0.009215 -0.010737
12.29818 5.46197 5.94480 0.004654 -0.004555 -0.015794
11.38814 7.53991 4.65389 -0.003358 -0.003832 0.012575
10.63077 8.68534 4.87601 0.001037 -0.001247 -0.005055
10.10970 9.01200 6.13001 -0.007037 -0.007496 0.007469
10.18648 8.16944 7.22659 0.003587 0.003016 -0.012533
9.33455 10.26143 6.01284 -0.003782 0.022929 -0.013076
10.10041 9.67524 3.90254 -0.007855 0.014069 0.028674
8.61629 11.70229 4.13548 0.000612 -0.014576 0.000698
7.81599 11.58945 2.99453 -0.014342 0.026980 -0.008280
7.02259 12.66228 2.58533 0.009206 -0.012657 0.005613
7.03317 0.37976 3.33077 0.004467 -0.002614 0.004965
7.87676 0.50458 4.44000 0.007471 -0.016319 0.000205
8.66910 12.91288 4.83796 -0.010817 0.021874 -0.007892
5.58451 1.73692 1.93767 -0.013342 0.011352 0.006678
4.39676 2.46544 2.04586 -0.006107 0.007564 -0.020471
3.74997 2.87357 0.88175 0.009666 -0.004603 0.021185
4.26946 2.54804 13.02902 0.010015 -0.010516 -0.026567
5.45311 1.81474 12.94507 -0.004698 0.001864 0.024590
6.13102 1.41642 0.69337 -0.000001 0.000773 -0.021182
12.04800 6.87460 10.90205 -0.002261 -0.000800 -0.000169
3.41023 8.48028 1.82291 0.003774 0.009751 0.014189
6.19409 2.15613 8.78997 0.004127 0.002472 0.009117
8.39949 7.45292 12.31144 0.014645 0.013849 0.003497
13.40835 13.00852 4.35251 -0.002022 0.000444 0.007831
12.28192 1.05557 10.85330 0.004618 0.008385 0.012900
6.70068 5.63566 4.86089 0.009281 -0.004512 -0.004544
3.75747 9.66393 9.44805 0.004680 -0.008847 -0.003632
12.04045 5.02426 7.28818 0.006955 -0.011721 0.005320
9.31145 10.58273 4.65176 -0.001975 -0.003544 0.002579
3.77860 11.10228 6.69636 0.007747 0.001844 -0.007830
12.16394 4.86174 12.06617 -0.008039 -0.012048 0.000616
12.52558 8.96884 10.00849 0.000231 -0.013298 0.004668
3.10619 6.23497 2.43936 -0.003690 -0.002008 0.005492
3.33383 10.47759 0.58689 0.001789 -0.004587 0.005589
12.26855 11.47257 12.53242 0.000634 0.005752 0.014710
7.76149 1.05299 10.14975 0.002128 -0.004310 0.007120
4.80431 3.83053 7.93028 0.006333 0.000583 0.003938
9.76008 5.75969 13.23440 -0.003195 0.002109 -0.001083
6.48598 8.42733 11.34391 -0.007241 0.008196 -0.004224
10.93949 2.77343 2.63238 -0.004921 -0.000549 -0.015876
11.96541 11.27805 5.00416 0.006486 0.012375 0.002664
1.52243 1.26641 4.53854 -0.000863 -0.003182 -0.001996
10.34400 13.32688 10.25598 0.008905 0.004346 -0.004624
2.25932 3.72537 10.96990 -0.009104 -0.003663 -0.025892
1.23267 1.01263 10.79499 -0.003306 -0.000495 0.000661
4.69161 4.43306 5.08380 -0.007127 -0.005259 -0.005145
8.17015 7.44189 4.84424 0.003318 0.005996 -0.003515
2.01624 8.09826 9.12007 -0.011716 -0.004489 0.001124
5.92663 10.59843 9.34951 -0.000824 0.002902 0.000822
6.21002 1.45525 3.13900 0.011642 -0.015904 0.005062
10.51535 5.64282 8.96179 -0.000663 -0.000271 0.003288
13.04954 4.90271 5.16526 -0.009202 0.004081 0.000553
8.77965 10.87649 6.92055 0.003489 -0.010753 -0.002208
10.24376 9.70241 2.69540 0.001126 -0.000108 -0.010891
1.34568 9.89963 11.84686 0.002248 -0.000494 0.001104
1.04332 5.25728 0.47474 -0.001613 0.001582 0.005159
5.24151 10.35039 2.39913 -0.001355 -0.002224 0.002605
5.39109 11.62034 4.52926 -0.009459 -0.010363 -0.002809
2.20560 9.22173 6.16642 -0.006498 0.006179 0.005257
2.06843 7.94035 4.03830 0.006917 0.015084 0.008113
6.49433 11.56328 6.68061 0.002181 -0.000590 -0.001137
7.52186 0.08678 7.67858 -0.006571 -0.000269 0.003649
3.61583 1.73883 8.45985 -0.002800 0.000670 0.005281
2.58212 13.15798 7.46988 0.001440 0.002041 -0.000244
5.37782 6.20041 9.63383 0.004705 0.000069 0.000247
8.93669 3.30838 11.82156 -0.003272 0.002020 0.003462
10.29609 7.71402 0.77947 -0.000686 0.011888 -0.005630
12.04869 9.44377 0.82185 -0.007322 0.005249 -0.003174
10.15080 11.47284 10.93770 0.007081 -0.003016 0.001011
8.40277 9.73424 10.86181 0.013454 0.001915 0.000623
1.26469 11.83899 0.06168 -0.002837 -0.002314 0.004814
1.82946 12.52505 2.38218 0.000567 -0.001677 -0.000108
11.09721 13.07055 3.20848 0.000353 0.000519 0.000979
10.53408 12.28527 0.93479 0.005420 0.000707 0.002314
1.48685 1.83045 7.56589 -0.001490 -0.001314 0.001181
10.93150 12.22236 7.65852 -0.003455 0.002365 -0.003617
9.80814 1.11306 11.89243 -0.001137 -0.000989 -0.001938
9.16642 1.88714 0.73441 0.003499 0.000098 -0.004026
13.29226 2.67751 1.66124 -0.004569 0.000338 0.001223
0.48903 1.84989 12.83497 -0.001856 0.003172 0.004792
8.98851 4.06199 1.17946 0.000928 -0.001311 -0.004213
7.05713 5.23641 2.20040 0.006725 -0.000832 0.001706
8.46565 4.15295 6.11653 0.000727 0.000837 -0.008096
10.38207 2.91731 5.08641 -0.012266 0.006863 -0.013092
7.25461 9.10181 7.18771 -0.010900 -0.004330 -0.001584
3.13049 6.15750 7.13010 -0.000003 0.003314 -0.000233
1.11768 10.14529 9.23956 -0.002467 0.001424 -0.000204
13.42632 12.14090 9.88565 -0.000522 0.003630 -0.002791
3.58695 0.32666 11.49761 -0.002760 -0.000771 -0.001011
4.75202 11.67448 10.99681 -0.002148 -0.000472 0.004207
13.23740 3.36773 11.17145 0.005071 0.001149 0.011650
11.51161 3.42571 9.38301 -0.003990 -0.005945 0.006293
1.17135 4.99619 6.86512 -0.004825 -0.000428 -0.009546
2.91169 4.39617 8.51773 0.001721 -0.002687 -0.008020
11.82161 7.29629 3.68380 0.001907 -0.005562 -0.011749
9.73854 8.40973 8.19085 -0.008860 0.003056 0.005075
7.78930 10.65029 2.44217 0.001823 0.004069 0.006499
6.36401 12.54817 1.72527 0.006082 0.000811 0.010905
7.86736 1.44259 4.99136 0.002569 -0.005707 0.001730
9.30348 13.00680 5.71698 0.003493 -0.004207 0.004150
4.01300 2.71703 3.03508 0.002194 0.004794 0.016284
2.83181 3.45815 0.96037 0.007023 -0.002663 0.005020
5.86681 1.53267 11.97701 -0.004260 -0.001587 -0.006697
7.06788 0.86614 0.61418 -0.007950 0.003778 -0.002452
11.26179 6.62214 10.29526 -0.005017 -0.007625 -0.004707
3.74721 2.87012 12.13016 -0.001291 -0.004113 0.007617
-----------------------------------------------------------------------------------
total drift: -0.029923 -0.042250 0.004716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4383525523 eV
energy without entropy= -1428.4858070480 energy(sigma->0) = -1428.45417072
d Force = 0.1139957E-03[-0.387E-04, 0.267E-03] d Energy = 0.1238739E-03-0.988E-05
d Force = 0.5705479E+00[ 0.570E+00, 0.571E+00] d Ewald = 0.5705487E+00-0.810E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1632397E-03 (-0.5115408E-02)
number of electron 692.0000056 magnetization
augmentation part 29.5147774 magnetization
free energy = -0.142843851597E+04 energy without entropy= -0.142848599990E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.8565029E-04 (-0.1098792E-03)
number of electron 692.0000056 magnetization
augmentation part 29.5147594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
0.9611
free energy = -0.142843860162E+04 energy without entropy= -0.142848608265E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.6640330E-05 (-0.2759753E-05)
number of electron 692.0000056 magnetization
augmentation part 29.5147594 magnetization
free energy = -0.142843859498E+04 energy without entropy= -0.142848609548E+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 -57.1065 2 -55.1907 3 -55.2085 4 -57.1268 5 -55.0480
6 -55.2560 7 -55.2718 8 -55.1579 9 -57.1943 10 -57.2170
11 -55.3125 12 -54.3954 13 -54.2768 14 -55.8286 15 -54.3335
16 -54.4491 17 -55.6385 18 -54.2193 19 -54.3150 20 -55.3607
21 -54.3708 22 -54.2075 23 -57.3820 24 -55.4923 25 -55.4870
26 -57.4234 27 -55.3896 28 -55.4972 29 -55.4648 30 -55.3134
31 -57.3616 32 -57.4056 33 -55.2772 34 -54.0791 35 -54.0324
36 -55.3922 37 -53.8453 38 -54.1052 39 -55.5358 40 -54.1045
41 -54.2688 42 -55.2156 43 -54.2301 44 -54.0876 45 -57.2664
46 -55.2940 47 -55.3727 48 -57.2585 49 -55.2402 50 -55.4454
51 -55.2170 52 -55.1638 53 -56.9067 54 -57.4557 55 -55.3363
56 -54.1659 57 -54.2548 58 -55.6617 59 -54.1433 60 -54.2364
61 -55.9393 62 -54.3409 63 -54.5191 64 -55.3614 65 -54.6292
66 -54.4765 67 -57.1729 68 -55.3503 69 -55.3524 70 -57.2390
71 -55.1949 72 -55.2967 73 -55.3426 74 -55.2735 75 -57.2850
76 -57.1336 77 -55.2694 78 -54.1345 79 -54.1871 80 -55.7130
81 -54.0956 82 -54.1487 83 -56.4154 84 -54.9884 85 -54.9801
86 -56.0019 87 -55.1436 88 -54.5853 89 -57.8291 90 -55.5583
91 -55.5661 92 -57.6775 93 -55.3727 94 -55.4010 95 -55.3834
96 -55.3623 97 -57.3069 98 -57.2496 99 -55.3989 100 -54.4990
101 -54.3839 102 -55.8142 103 -54.2658 104 -54.4771 105 -55.4081
106 -53.7359 107 -53.8015 108 -53.5998 109 -53.9309 110 -53.9975
111 -70.2336 112 -70.5679 113 -70.8652 114 -70.8269 115 -70.6452
116 -70.5310 117 -70.5497 118 -70.6556 119 -71.1469 120 -70.7514
121 -77.2264 122 -75.8006 123 -75.7723 124 -75.8984 125 -75.9576
126 -76.8211 127 -76.0569 128 -76.1468 129 -76.1067 130 -76.1129
131 -77.2630 132 -76.0444 133 -75.8951 134 -75.4896 135 -75.7219
136 -77.1598 137 -75.8053 138 -75.9772 139 -75.9751 140 -75.8444
141 -77.0778 142 -76.6546 143 -76.4017 144 -76.0222 145 -75.9415
146 -37.9140 147 -38.0643 148 -37.5804 149 -37.5888 150 -37.7171
151 -37.7267 152 -37.4434 153 -37.4634 154 -37.7134 155 -37.6122
156 -38.3662 157 -38.1741 158 -37.2383 159 -37.3732 160 -36.9238
161 -37.2415 162 -37.2962 163 -37.3834 164 -37.5369 165 -37.3965
166 -38.2472 167 -38.0851 168 -37.2047 169 -37.6774 170 -37.3711
171 -37.3989 172 -37.5801 173 -37.6846 174 -37.9927 175 -37.8314
176 -38.1349 177 -38.2275 178 -37.2373 179 -37.6408 180 -37.3293
181 -37.1635 182 -37.8342 183 -38.0661 184 -38.1434 185 -37.7094
186 -38.2920 187 -38.3268 188 -37.6600 189 -37.6944 190 -37.5537
191 -37.7741 192 -36.8297 193 -36.9936 194 -37.2931 195 -37.5277
196 -39.8219 197 -36.7642
E-fermi : -0.3391 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9482 2.00000
2 -22.6451 2.00000
3 -22.6278 2.00000
4 -22.5853 2.00000
5 -22.5826 2.00000
6 -22.5374 2.00000
7 -22.5103 2.00000
8 -22.4873 2.00000
9 -22.4207 2.00000
10 -22.3953 2.00000
11 -22.3557 2.00000
12 -22.3527 2.00000
13 -22.3133 2.00000
14 -22.2416 2.00000
15 -22.1826 2.00000
16 -22.0604 2.00000
17 -22.0459 2.00000
18 -21.9317 2.00000
19 -21.8812 2.00000
20 -21.8487 2.00000
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22 -21.8136 2.00000
23 -21.7564 2.00000
24 -21.6970 2.00000
25 -21.4589 2.00000
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27 -19.9122 2.00000
28 -19.8501 2.00000
29 -19.8270 2.00000
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32 -19.6888 2.00000
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35 -19.3432 2.00000
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93 -11.9281 2.00000
94 -11.6997 2.00000
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98 -11.4026 2.00000
99 -11.2702 2.00000
100 -11.1693 2.00000
101 -11.1271 2.00000
102 -11.0233 2.00000
103 -10.9962 2.00000
104 -10.9528 2.00000
105 -10.9332 2.00000
106 -10.8533 2.00000
107 -10.7910 2.00000
108 -10.6430 2.00000
109 -10.6074 2.00000
110 -10.5235 2.00000
111 -10.5001 2.00000
112 -10.4843 2.00000
113 -10.3747 2.00000
114 -10.3319 2.00000
115 -10.2913 2.00000
116 -10.2272 2.00000
117 -10.2188 2.00000
118 -10.1571 2.00000
119 -10.1353 2.00000
120 -10.0580 2.00000
121 -10.0068 2.00000
122 -9.9605 2.00000
123 -9.8730 2.00000
124 -9.7511 2.00000
125 -9.6657 2.00000
126 -9.5255 2.00000
127 -9.4220 2.00000
128 -9.3714 2.00000
129 -9.2799 2.00000
130 -9.1707 2.00000
131 -9.1315 2.00000
132 -9.0692 2.00000
133 -9.0531 2.00000
134 -8.9966 2.00000
135 -8.9062 2.00000
136 -8.8109 2.00000
137 -8.7712 2.00000
138 -8.7535 2.00000
139 -8.7386 2.00000
140 -8.6598 2.00000
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142 -8.4227 2.00000
143 -8.3566 2.00000
144 -8.3021 2.00000
145 -8.2362 2.00000
146 -8.0950 2.00000
147 -8.0617 2.00000
148 -8.0380 2.00000
149 -7.9678 2.00000
150 -7.8640 2.00000
151 -7.8177 2.00000
152 -7.8017 2.00000
153 -7.7521 2.00000
154 -7.7410 2.00000
155 -7.6704 2.00000
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157 -7.5836 2.00000
158 -7.5277 2.00000
159 -7.4836 2.00000
160 -7.3808 2.00000
161 -7.3439 2.00000
162 -7.2989 2.00000
163 -7.2536 2.00000
164 -7.1687 2.00000
165 -7.1497 2.00000
166 -7.1121 2.00000
167 -7.0965 2.00000
168 -7.0757 2.00000
169 -7.0712 2.00000
170 -7.0581 2.00000
171 -7.0055 2.00000
172 -6.9842 2.00000
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174 -6.9603 2.00000
175 -6.9201 2.00000
176 -6.8879 2.00000
177 -6.8679 2.00000
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180 -6.7749 2.00000
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184 -6.6923 2.00000
185 -6.6417 2.00000
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195 -6.3524 2.00000
196 -6.3326 2.00000
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198 -6.3103 2.00000
199 -6.2908 2.00000
200 -6.2461 2.00000
201 -6.2264 2.00000
202 -6.1815 2.00000
203 -6.1474 2.00000
204 -6.1339 2.00000
205 -6.1025 2.00000
206 -6.0778 2.00000
207 -6.0629 2.00000
208 -6.0524 2.00000
209 -6.0051 2.00000
210 -5.9840 2.00000
211 -5.9616 2.00000
212 -5.9489 2.00000
213 -5.9049 2.00000
214 -5.8964 2.00000
215 -5.8712 2.00000
216 -5.8594 2.00000
217 -5.8441 2.00000
218 -5.8196 2.00000
219 -5.8072 2.00000
220 -5.7785 2.00000
221 -5.7516 2.00000
222 -5.7239 2.00000
223 -5.7075 2.00000
224 -5.6632 2.00000
225 -5.6445 2.00000
226 -5.6328 2.00000
227 -5.5915 2.00000
228 -5.5702 2.00000
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230 -5.5039 2.00000
231 -5.4867 2.00000
232 -5.4698 2.00000
233 -5.4643 2.00000
234 -5.4150 2.00000
235 -5.4052 2.00000
236 -5.3515 2.00000
237 -5.3248 2.00000
238 -5.3061 2.00000
239 -5.2772 2.00000
240 -5.2581 2.00000
241 -5.2358 2.00000
242 -5.2076 2.00000
243 -5.1877 2.00000
244 -5.1563 2.00000
245 -5.1331 2.00000
246 -5.1247 2.00000
247 -5.0729 2.00000
248 -5.0542 2.00000
249 -5.0458 2.00000
250 -5.0294 2.00000
251 -5.0089 2.00000
252 -4.9607 2.00000
253 -4.9283 2.00000
254 -4.9167 2.00000
255 -4.8871 2.00000
256 -4.8662 2.00000
257 -4.8020 2.00000
258 -4.7899 2.00000
259 -4.7705 2.00000
260 -4.7360 2.00000
261 -4.7223 2.00000
262 -4.6833 2.00000
263 -4.6455 2.00000
264 -4.5946 2.00000
265 -4.5792 2.00000
266 -4.5132 2.00000
267 -4.4414 2.00000
268 -4.3523 2.00000
269 -4.2888 2.00000
270 -4.2689 2.00000
271 -4.2474 2.00000
272 -4.1011 2.00000
273 -4.0969 2.00000
274 -4.0604 2.00000
275 -4.0343 2.00000
276 -3.9487 2.00000
277 -3.9423 2.00000
278 -3.8193 2.00000
279 -3.7679 2.00000
280 -3.6533 2.00000
281 -3.5598 2.00000
282 -3.5199 2.00000
283 -3.4090 2.00000
284 -3.3994 2.00000
285 -3.3709 2.00000
286 -3.3537 2.00000
287 -3.2161 2.00000
288 -3.0909 2.00000
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300 -2.6326 2.00000
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305 -2.4674 2.00000
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316 -2.1716 2.00000
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342 -0.8494 2.00183
343 -0.6759 2.03851
344 -0.6033 2.06843
345 -0.4999 1.98202
346 -0.4762 1.90921
347 0.5330 -0.00000
348 0.6321 -0.00000
349 0.8301 -0.00000
350 0.8914 -0.00000
351 1.0709 -0.00000
352 1.1977 -0.00000
353 1.6513 -0.00000
354 1.6709 -0.00000
355 1.8210 -0.00000
356 1.8441 -0.00000
357 1.8956 -0.00000
358 1.9578 -0.00000
359 1.9751 -0.00000
360 2.1603 -0.00000
361 2.2227 -0.00000
362 2.7317 -0.00000
363 2.9675 -0.00000
364 3.0655 -0.00000
365 3.0769 -0.00000
366 3.1283 -0.00000
367 3.2171 -0.00000
368 3.2413 -0.00000
369 3.2749 -0.00000
370 3.3550 -0.00000
371 3.3670 -0.00000
372 3.4122 -0.00000
373 3.4364 -0.00000
374 3.5256 -0.00000
375 3.5987 -0.00000
376 3.6041 -0.00000
377 3.6438 -0.00000
378 3.6708 -0.00000
379 3.7452 -0.00000
380 3.8348 -0.00000
381 3.8675 -0.00000
382 4.0509 -0.00000
383 4.1232 -0.00000
384 4.2308 -0.00000
385 4.4571 -0.00000
386 4.6133 -0.00000
387 4.6448 -0.00000
388 4.6765 -0.00000
389 4.7057 -0.00000
390 4.7241 -0.00000
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392 4.8103 -0.00000
393 4.8533 -0.00000
394 4.8772 -0.00000
395 4.9250 -0.00000
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399 5.0611 0.00000
400 5.0863 0.00000
401 5.1090 0.00000
402 5.1505 0.00000
403 5.1606 0.00000
404 5.1900 0.00000
405 5.2797 0.00000
406 5.3089 0.00000
407 5.4387 0.00000
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409 5.5351 0.00000
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411 5.6728 0.00000
412 5.7410 0.00000
413 5.7758 0.00000
414 5.8692 0.00000
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418 6.1563 0.00000
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420 6.2443 0.00000
421 6.2827 0.00000
422 6.3414 0.00000
423 6.3859 0.00000
424 6.4268 0.00000
425 6.4416 0.00000
426 6.4987 0.00000
427 6.5821 0.00000
428 6.6331 0.00000
429 6.6604 0.00000
430 6.7397 0.00000
431 6.7642 0.00000
432 6.7889 0.00000
433 6.7993 0.00000
434 6.8522 0.00000
435 6.8666 0.00000
436 6.9169 0.00000
437 6.9462 0.00000
438 6.9812 0.00000
439 7.0013 0.00000
440 7.0546 0.00000
441 7.0735 0.00000
442 7.0969 0.00000
443 7.1450 0.00000
444 7.2022 0.00000
445 7.2111 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.126 -4.358 -0.450 -0.026 -0.316 -0.105 -0.003 -0.070
-4.358 2.233 0.284 0.049 0.242 0.067 0.002 0.046
-0.450 0.284 1.883 -0.203 0.248 0.203 -0.039 0.035
-0.026 0.049 -0.203 1.397 0.206 -0.040 0.118 0.027
-0.316 0.242 0.248 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3831.45525 12.02517 -3047.22322 -203.40693 2226.55724 1104.57773
Hartree 5968.89018 9595.04217 6470.93486 -328.53153 1132.31851 202.60783
E(xc) -2772.78243 -2774.77158 -2772.57952 1.01330 5.74034 4.84473
Local -10774.79593-18339.04306-12121.71755 559.42342 -3288.57444 -1228.07939
n-local -1260.25986 -1258.98385 -1258.20781 -8.15428 -0.08654 -5.06277
augment 137.00508 139.33902 140.77737 -0.38752 2.31288 0.21913
Kinetic 11609.75312 11707.56282 11666.41910 -18.54653 -79.15657 -75.05014
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8275456 -14.0117717 -16.7792156 1.4099525 -0.8885830 4.0571298
in kB -12.4024340 -9.2300971 -11.0531197 0.9287904 -0.5853440 2.6725886
external PRESSURE = -10.8952169 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.923E+01 0.548E+01 0.603E+02 0.184E-11 0.141E-11 -.501E-12 -.929E+01 -.553E+01 -.604E+02 0.169E-01 0.317E-02 0.297E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.59001 5.98184 11.81714 0.009029 -0.005687 0.009033
0.29080 6.67756 12.40758 0.000356 -0.002957 0.004712
0.37823 7.95052 11.82611 -0.005928 -0.009920 0.005185
12.76598 8.06597 10.79845 0.009793 0.004772 0.005551
1.30523 8.89256 12.25604 -0.000027 -0.005122 -0.002941
2.12319 8.47655 13.29937 0.001339 -0.013137 -0.003038
2.04988 7.19385 0.45850 -0.001706 -0.003269 -0.002726
1.13736 6.24285 0.01897 -0.011330 -0.003270 -0.003443
2.90589 7.16310 1.67133 0.001658 -0.000579 -0.002748
3.02468 9.30517 0.73018 0.001886 0.002960 -0.001753
3.66577 9.06106 3.09583 0.010938 0.017134 0.003836
4.60062 10.08495 3.23737 -0.007579 -0.016012 -0.004733
4.68033 10.80139 4.43245 0.006867 0.005492 -0.005407
3.81951 10.47241 5.47732 -0.005511 -0.003732 0.009503
2.88760 9.43520 5.34308 0.005658 0.008501 -0.000964
2.81054 8.73007 4.15636 0.001291 -0.004561 -0.009922
4.46453 12.27464 6.99193 0.004874 0.004922 0.001204
5.85317 12.37257 7.02243 -0.004691 -0.001128 0.002959
6.43802 0.03209 7.59072 0.002033 -0.002616 -0.002681
5.62997 1.04421 8.11040 0.004308 -0.002073 0.008554
4.23699 0.95258 8.03767 0.006169 -0.001917 -0.003032
3.65968 13.30012 7.47460 0.001571 -0.000391 0.000252
7.18473 2.06928 9.80393 -0.009501 -0.006458 -0.005578
7.30284 3.43893 10.37291 0.000583 0.012498 0.005677
6.34516 4.25217 9.75897 0.002600 0.004431 -0.001084
5.66125 3.45544 8.71956 0.002351 -0.008431 0.000498
6.13787 5.58228 10.10915 -0.000470 0.006908 0.003730
7.00775 6.06515 11.07795 -0.000916 -0.001764 -0.000806
7.98662 5.26051 11.66707 -0.007210 0.004955 -0.001015
8.15892 3.91616 11.35897 0.003545 -0.003538 0.007467
8.83887 6.11717 12.51794 0.001754 0.003836 0.003730
7.19855 7.45849 11.55886 -0.000384 0.004598 -0.001021
9.26313 8.57292 12.48782 0.007411 -0.000132 -0.002753
10.27330 8.51761 0.05062 -0.007793 -0.002657 0.002503
11.26801 9.48543 0.06350 0.006976 0.003411 0.004654
11.23612 10.53139 12.54849 0.008221 0.003729 -0.002701
10.19604 10.63063 11.62470 0.011292 0.004612 -0.001397
9.21055 9.64999 11.58827 -0.004265 -0.011161 -0.003370
12.59886 11.97249 0.38301 -0.004998 -0.003706 -0.008866
0.46821 12.09943 0.75808 0.000374 -0.002342 -0.007078
0.78761 12.49488 2.06288 0.005526 -0.004102 -0.003928
13.22844 12.79552 2.95440 -0.008581 0.005518 0.000088
11.89401 12.77646 2.52514 0.003485 -0.002331 -0.005222
11.57398 12.35156 1.25252 0.008936 -0.003274 -0.006610
12.57285 12.31271 5.24578 0.000498 -0.002155 0.003804
12.62070 13.03015 6.52467 0.007031 0.005909 -0.009412
0.20407 0.47957 6.46112 0.001794 -0.002360 -0.005349
0.69205 0.52996 5.03855 0.002277 -0.003390 0.007234
0.62137 1.17058 7.59530 0.007556 0.001936 -0.005431
13.31979 0.96794 8.74211 -0.012317 0.000537 0.003479
12.15433 0.20623 8.71501 0.009674 0.006374 0.004443
11.79307 12.89159 7.62688 -0.004792 0.002202 0.009617
11.45616 0.31482 10.00811 -0.003634 -0.006082 -0.017100
0.04817 1.49434 10.15624 0.001076 -0.001284 -0.005141
11.92502 1.47405 12.16844 -0.003733 0.000982 0.006004
10.57583 1.48562 12.56812 -0.002996 0.000134 0.003833
10.21342 1.92872 0.43524 0.006320 -0.002081 -0.000550
11.18728 2.39449 1.32031 -0.006290 0.001062 0.009602
12.53210 2.36054 0.94521 -0.001206 -0.004847 -0.008949
12.90234 1.89104 13.09161 -0.007874 0.000622 0.004064
9.78820 3.38904 3.07011 -0.000831 -0.001499 -0.008088
8.84635 4.02749 2.25593 0.001442 -0.002346 0.004579
7.77102 4.70687 2.83321 0.003447 -0.001723 0.003655
7.62901 4.75324 4.21774 0.004792 -0.002903 0.003559
8.56718 4.09995 5.02979 -0.005155 0.004189 0.001968
9.63653 3.41657 4.46468 0.002976 -0.002863 -0.006934
5.39059 5.38240 5.37003 0.001980 -0.004235 -0.001416
5.11750 6.52275 6.31712 -0.002364 0.003754 -0.004827
6.22821 7.37550 6.30822 -0.007118 -0.000098 -0.004476
7.17089 6.88683 5.28070 -0.001252 -0.009802 -0.001957
6.37872 8.45253 7.17767 -0.003315 0.006730 0.004922
5.31020 8.65830 8.03809 0.002195 0.001819 -0.000523
4.15507 7.87492 7.99767 0.004453 -0.000508 -0.002171
4.02611 6.77408 7.14823 -0.008536 -0.000036 0.001577
3.15505 8.49818 8.90887 0.001585 0.003604 0.002603
5.11410 9.75712 9.01251 -0.000985 -0.008000 -0.004099
3.05383 10.78913 9.97716 -0.003289 0.000052 0.004764
1.69201 10.94588 9.69847 -0.004681 0.003220 0.002183
1.02435 12.11609 10.04774 0.001426 0.006163 0.002664
1.72979 13.19354 10.59106 0.002449 -0.000243 0.003884
3.05815 12.99528 10.98202 -0.001980 0.002860 0.005326
3.71336 11.79658 10.70213 -0.006902 0.000518 0.002590
1.49491 3.64505 10.00130 0.008167 0.013344 0.003569
0.09565 3.06789 10.16113 0.003120 -0.003759 -0.015502
12.56777 3.59041 9.17545 -0.000397 0.018044 -0.017374
12.96270 4.29820 8.09181 0.018069 -0.004427 -0.003727
0.90048 4.52167 7.80824 -0.000734 -0.002377 -0.004492
1.85949 4.18131 8.69897 -0.011187 -0.015209 0.006146
11.07120 5.85595 7.88545 -0.004978 -0.006186 0.001874
10.86716 6.98720 6.97750 -0.002825 0.004184 -0.006266
11.51203 6.70782 5.76372 -0.006062 0.006310 -0.009046
12.29799 5.46185 5.94454 -0.000106 -0.001787 -0.008975
11.38793 7.53980 4.65380 -0.001323 -0.006330 0.006700
10.63063 8.68520 4.87596 -0.001818 0.002416 -0.003304
10.10947 9.01185 6.13000 -0.005790 -0.005919 0.002987
10.18623 8.16927 7.22644 0.000554 0.005578 -0.006855
9.33456 10.26150 6.01295 -0.003595 0.017125 -0.013494
10.10040 9.67527 3.90273 -0.005862 0.015512 0.011539
8.61640 11.70233 4.13568 -0.002420 -0.008502 -0.000831
7.81598 11.58964 2.99478 -0.009841 0.019205 -0.005941
7.02268 12.66229 2.58549 0.007221 -0.005758 0.007095
7.03334 0.37994 3.33084 0.007339 -0.009268 0.003494
7.87690 0.50475 4.44018 0.002477 -0.011758 -0.004176
8.66909 12.91305 4.83804 -0.006223 0.016050 -0.004241
5.58463 1.73716 1.93770 -0.009912 0.007562 0.003104
4.39697 2.46567 2.04583 -0.004759 0.008118 -0.007626
3.75008 2.87367 0.88202 0.005034 -0.002973 0.010393
4.26938 2.54780 13.02922 0.006108 -0.006740 -0.023184
5.45300 1.81459 12.94541 -0.008417 0.001927 0.013046
6.13099 1.41645 0.69347 0.000015 0.000468 -0.017032
12.04806 6.87419 10.90216 -0.002002 -0.002916 0.000890
3.41025 8.48026 1.82299 0.005160 0.008742 0.013519
6.19425 2.15618 8.79027 0.002470 -0.000243 0.006841
8.39954 7.45332 12.31149 0.011930 0.008532 0.002525
13.40856 13.00845 4.35239 -0.000128 -0.001019 0.004944
12.28201 1.05565 10.85325 0.002302 0.007253 0.008391
6.70041 5.63561 4.86071 0.005976 0.001030 -0.000454
3.75725 9.66385 9.44823 0.004293 -0.008002 -0.002458
12.04044 5.02426 7.28804 0.006696 -0.013002 0.007263
9.31150 10.58279 4.65193 -0.001101 -0.003074 0.001664
3.77878 11.10252 6.69607 0.002443 -0.000746 -0.002608
12.16372 4.86140 12.06645 -0.005046 -0.004819 0.000656
12.52555 8.96826 10.00859 -0.000701 -0.007822 -0.001385
3.10613 6.23496 2.43970 -0.003111 -0.000590 0.006261
3.33404 10.47739 0.58683 0.003934 0.000521 0.003141
12.26877 11.47268 12.53220 0.004363 0.009495 0.017504
7.76142 1.05304 10.15022 0.001701 -0.003177 0.008518
4.80477 3.83061 7.93022 0.003577 0.001971 -0.000458
9.75978 5.76002 13.23489 -0.002188 0.001240 0.002378
6.48590 8.42758 11.34401 -0.004247 0.005552 -0.003331
10.93932 2.77330 2.63237 -0.001726 -0.002452 -0.016627
11.96544 11.27827 5.00398 0.002463 0.004143 -0.000624
1.52274 1.26621 4.53839 -0.000812 -0.005500 -0.002855
10.34405 13.32706 10.25563 0.003707 0.003441 -0.002693
2.25945 3.72551 10.96925 0.003544 -0.002323 -0.003645
1.23270 1.01271 10.79489 -0.002076 -0.002053 -0.000014
4.69119 4.43315 5.08359 -0.004672 0.000763 -0.004328
8.16987 7.44201 4.84423 -0.000490 0.003908 -0.002533
2.01600 8.09831 9.12021 -0.008681 -0.002630 0.001414
5.92641 10.59841 9.34960 -0.004854 0.000472 0.000652
6.21033 1.45519 3.13872 0.008439 -0.007200 0.011993
10.51554 5.64287 8.96187 0.000417 0.000041 0.000404
13.04931 4.90256 5.16514 -0.006337 0.001341 -0.005371
8.77960 10.87634 6.92069 0.002726 -0.008437 -0.000534
10.24384 9.70262 2.69539 -0.000528 0.000032 0.004072
1.34583 9.89923 11.84665 0.002106 0.000692 0.000546
1.04321 5.25701 0.47509 -0.001900 0.003680 0.004128
5.24148 10.35012 2.39912 -0.001558 -0.002146 0.003743
5.39122 11.62013 4.52933 -0.007356 -0.007756 -0.002434
2.20550 9.22204 6.16633 -0.006708 0.006345 0.005459
2.06816 7.94054 4.03833 0.005836 0.013942 0.007291
6.49432 11.56330 6.68074 0.001654 -0.000577 -0.001210
7.52185 0.08673 7.67898 -0.004718 -0.001123 0.003379
3.61602 1.73879 8.46013 -0.003095 0.001010 0.005438
2.58213 13.15817 7.46994 0.002104 0.001977 -0.000196
5.37802 6.20071 9.63376 0.006971 -0.002315 0.001343
8.93652 3.30846 11.82202 -0.003126 0.001944 0.004036
10.29608 7.71457 0.77940 -0.000716 0.010518 -0.004456
12.04865 9.44417 0.82178 -0.005508 0.005351 -0.001949
10.15121 11.47264 10.93694 0.007598 -0.000197 -0.001465
8.40328 9.73419 10.86147 0.010041 0.002370 -0.003443
1.26505 11.83889 0.06155 -0.001965 -0.001677 0.006016
1.82968 12.52490 2.38226 0.004182 -0.001572 0.001045
11.09755 13.07048 3.20821 0.000850 0.001192 0.001982
10.53444 12.28539 0.93438 0.008793 0.001598 0.004367
1.48710 1.83044 7.56579 -0.001766 -0.001728 0.001056
10.93153 12.22253 7.65834 -0.007168 -0.000355 -0.003508
9.80818 1.11305 11.89250 -0.001004 -0.001854 -0.003949
9.16645 1.88695 0.73463 0.006648 -0.000649 -0.006603
13.29226 2.67714 1.66126 -0.003102 0.000378 0.001061
0.48899 1.84998 12.83480 0.001038 0.002479 0.003740
8.98858 4.06198 1.17960 0.000709 -0.000527 -0.007434
7.05730 5.23646 2.20033 0.003889 0.001294 0.000116
8.46540 4.15316 6.11634 0.000369 0.000842 -0.005147
10.38179 2.91738 5.08668 -0.010140 0.005683 -0.011495
7.25434 9.10181 7.18771 -0.012436 -0.005230 -0.001669
3.13004 6.15766 7.13018 -0.000594 0.002978 -0.000247
1.11751 10.14538 9.23966 -0.003563 -0.001113 -0.001477
13.42619 12.14111 9.88558 0.000692 0.002982 -0.002894
3.58690 0.32654 11.49799 -0.003053 -0.001880 -0.001688
4.75181 11.67415 10.99720 -0.002193 -0.001047 0.004022
13.23757 3.36772 11.17125 0.004627 0.000950 0.009021
11.51163 3.42587 9.38290 -0.005119 -0.006198 0.007112
1.17129 4.99565 6.86451 -0.006367 -0.002289 -0.005656
2.91181 4.39589 8.51717 -0.000307 -0.003773 -0.007243
11.82167 7.29601 3.68370 -0.000786 -0.003547 -0.007823
9.73828 8.40966 8.19073 -0.008197 0.002270 0.003969
7.78915 10.65034 2.44265 0.001796 0.004245 0.005871
6.36404 12.54807 1.72552 0.005877 0.001114 0.010386
7.86741 1.44285 4.99149 0.003111 -0.007833 0.001130
9.30332 13.00694 5.71719 0.003722 -0.004055 0.003853
4.01340 2.71738 3.03516 0.002678 0.004588 0.014904
2.83177 3.45815 0.96058 0.009567 -0.003520 0.005447
5.86636 1.53244 11.97714 -0.003941 -0.001670 -0.004091
7.06772 0.86615 0.61420 -0.005285 0.002177 -0.002182
11.26187 6.62178 10.29538 -0.005778 -0.008071 -0.005508
3.74698 2.86993 12.13043 -0.000361 -0.005436 0.008067
-----------------------------------------------------------------------------------
total drift: -0.039729 -0.046835 0.005299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4385949782 eV
energy without entropy= -1428.4860954817 energy(sigma->0) = -1428.45442848
d Force = 0.2350174E-03[ 0.192E-03, 0.278E-03] d Energy = 0.2424259E-03-0.741E-05
d Force = 0.4093175E-01[ 0.410E-01, 0.408E-01] d Ewald = 0.4093207E-01-0.323E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000242 1 .order -0.000235 -0.000278 -0.000192
(g-gl).g = 0.185E-02 g.g = 0.163E-02 gl.gl = 0.143E-02
g(Force) = 0.163E-02 g(Stress)= 0.000E+00 ortho =-0.117E-03
gamma = 1.29547
trial = 0.18799
opt step = 0.60903 (harmonic = 0.60903) maximal distance =0.00175438
next E = -1428.438803 (d E = -0.00045)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2368170E-03 (-0.2543983E-01)
number of electron 692.0000058 magnetization
augmentation part 29.5157548 magnetization
free energy = -0.142843836480E+04 energy without entropy= -0.142848578920E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4042081E-03 (-0.5290912E-03)
number of electron 692.0000057 magnetization
augmentation part 29.5157424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9918
0.9918
free energy = -0.142843876901E+04 energy without entropy= -0.142848622364E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.3131697E-04 (-0.1462010E-04)
number of electron 692.0000057 magnetization
augmentation part 29.5157570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
0.9749 2.0073
free energy = -0.142843873769E+04 energy without entropy= -0.142848620076E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.2513916E-06 (-0.7965312E-05)
number of electron 692.0000057 magnetization
augmentation part 29.5157570 magnetization
free energy = -0.142843873794E+04 energy without entropy= -0.142848613337E+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 -57.1052 2 -55.1909 3 -55.2086 4 -57.1263 5 -55.0488
6 -55.2566 7 -55.2724 8 -55.1580 9 -57.1942 10 -57.2179
11 -55.3119 12 -54.3948 13 -54.2759 14 -55.8287 15 -54.3333
16 -54.4492 17 -55.6390 18 -54.2188 19 -54.3147 20 -55.3607
21 -54.3709 22 -54.2075 23 -57.3817 24 -55.4919 25 -55.4868
26 -57.4234 27 -55.3902 28 -55.4977 29 -55.4652 30 -55.3136
31 -57.3623 32 -57.4047 33 -55.2765 34 -54.0784 35 -54.0318
36 -55.3924 37 -53.8447 38 -54.1042 39 -55.5363 40 -54.1050
41 -54.2682 42 -55.2156 43 -54.2306 44 -54.0890 45 -57.2667
46 -55.2938 47 -55.3726 48 -57.2576 49 -55.2406 50 -55.4453
51 -55.2165 52 -55.1643 53 -56.9074 54 -57.4554 55 -55.3359
56 -54.1656 57 -54.2550 58 -55.6614 59 -54.1434 60 -54.2357
61 -55.9395 62 -54.3398 63 -54.5177 64 -55.3607 65 -54.6281
66 -54.4760 67 -57.1734 68 -55.3513 69 -55.3535 70 -57.2398
71 -55.1966 72 -55.2976 73 -55.3429 74 -55.2741 75 -57.2846
76 -57.1342 77 -55.2701 78 -54.1349 79 -54.1877 80 -55.7135
81 -54.0968 82 -54.1494 83 -56.4155 84 -54.9880 85 -54.9791
86 -56.0003 87 -55.1420 88 -54.5832 89 -57.8283 90 -55.5579
91 -55.5656 92 -57.6771 93 -55.3727 94 -55.4012 95 -55.3832
96 -55.3616 97 -57.3073 98 -57.2500 99 -55.3985 100 -54.4986
101 -54.3832 102 -55.8150 103 -54.2652 104 -54.4768 105 -55.4079
106 -53.7350 107 -53.8014 108 -53.5997 109 -53.9304 110 -53.9961
111 -70.2324 112 -70.5673 113 -70.8655 114 -70.8263 115 -70.6456
116 -70.5317 117 -70.5506 118 -70.6572 119 -71.1453 120 -70.7531
121 -77.2286 122 -75.7970 123 -75.7741 124 -75.8974 125 -75.9598
126 -76.8186 127 -76.0560 128 -76.1487 129 -76.1083 130 -76.1104
131 -77.2630 132 -76.0463 133 -75.8931 134 -75.4912 135 -75.7266
136 -77.1584 137 -75.8037 138 -75.9782 139 -75.9729 140 -75.8438
141 -77.0792 142 -76.6538 143 -76.4024 144 -76.0228 145 -75.9395
146 -37.9157 147 -38.0627 148 -37.5798 149 -37.5914 150 -37.7172
151 -37.7288 152 -37.4433 153 -37.4635 154 -37.7129 155 -37.6123
156 -38.3642 157 -38.1742 158 -37.2389 159 -37.3743 160 -36.9262
161 -37.2438 162 -37.2961 163 -37.3854 164 -37.5376 165 -37.3957
166 -38.2465 167 -38.0882 168 -37.2050 169 -37.6759 170 -37.3716
171 -37.4003 172 -37.5813 173 -37.6856 174 -37.9927 175 -37.8332
176 -38.1341 177 -38.2271 178 -37.2390 179 -37.6412 180 -37.3299
181 -37.1636 182 -37.8336 183 -38.0673 184 -38.1391 185 -37.7073
186 -38.2894 187 -38.3255 188 -37.6593 189 -37.6954 190 -37.5524
191 -37.7727 192 -36.8285 193 -36.9932 194 -37.2915 195 -37.5302
196 -39.8213 197 -36.7652
E-fermi : -0.3388 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9470 2.00000
2 -22.6416 2.00000
3 -22.6305 2.00000
4 -22.5862 2.00000
5 -22.5801 2.00000
6 -22.5369 2.00000
7 -22.5151 2.00000
8 -22.4876 2.00000
9 -22.4220 2.00000
10 -22.3974 2.00000
11 -22.3554 2.00000
12 -22.3524 2.00000
13 -22.3130 2.00000
14 -22.2389 2.00000
15 -22.1819 2.00000
16 -22.0610 2.00000
17 -22.0454 2.00000
18 -21.9289 2.00000
19 -21.8818 2.00000
20 -21.8500 2.00000
21 -21.8396 2.00000
22 -21.8112 2.00000
23 -21.7587 2.00000
24 -21.6967 2.00000
25 -21.4712 2.00000
26 -20.2374 2.00000
27 -19.9126 2.00000
28 -19.8494 2.00000
29 -19.8280 2.00000
30 -19.7363 2.00000
31 -19.6990 2.00000
32 -19.6882 2.00000
33 -19.6602 2.00000
34 -19.6199 2.00000
35 -19.3433 2.00000
36 -18.1229 2.00000
37 -18.0618 2.00000
38 -17.9310 2.00000
39 -17.8957 2.00000
40 -17.7058 2.00000
41 -17.2398 2.00000
42 -17.0893 2.00000
43 -17.0727 2.00000
44 -16.9288 2.00000
45 -16.8593 2.00000
46 -16.8032 2.00000
47 -16.7247 2.00000
48 -16.6468 2.00000
49 -16.5493 2.00000
50 -16.3532 2.00000
51 -15.9767 2.00000
52 -15.9109 2.00000
53 -15.8186 2.00000
54 -15.7091 2.00000
55 -15.5773 2.00000
56 -15.3198 2.00000
57 -15.2352 2.00000
58 -15.2122 2.00000
59 -15.0334 2.00000
60 -14.9624 2.00000
61 -14.9456 2.00000
62 -14.7360 2.00000
63 -14.7037 2.00000
64 -14.6773 2.00000
65 -14.3796 2.00000
66 -14.2877 2.00000
67 -14.2499 2.00000
68 -14.1805 2.00000
69 -14.1508 2.00000
70 -14.1300 2.00000
71 -14.0410 2.00000
72 -13.9884 2.00000
73 -13.9434 2.00000
74 -13.9307 2.00000
75 -13.8822 2.00000
76 -13.8235 2.00000
77 -13.6654 2.00000
78 -13.5932 2.00000
79 -13.4459 2.00000
80 -13.3339 2.00000
81 -12.9965 2.00000
82 -12.8748 2.00000
83 -12.8444 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 904.81754 904.81754 904.81754
Ewald -3831.56313 9.95940 -3045.14195 -203.03980 2225.88601 1106.23120
Hartree 5968.42296 9593.64309 6472.66374 -328.51722 1132.07696 203.35338
E(xc) -2772.79869 -2774.79162 -2772.59335 1.01494 5.73926 4.84766
Local -10774.05122-18335.62642-12125.58532 559.08694 -3287.74560 -1230.27061
n-local -1260.28776 -1259.00392 -1258.25841 -8.15263 -0.07997 -5.07110
augment 137.00172 139.34351 140.78596 -0.38966 2.31429 0.21294
Kinetic 11609.73631 11707.67473 11666.59017 -18.60111 -79.17593 -75.13812
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7222575 -13.9836977 -16.7216129 1.4014643 -0.9849726 4.1653680
in kB -12.3330767 -9.2116037 -11.0151745 0.9231988 -0.6488396 2.7438893
external PRESSURE = -10.8532849 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
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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-.560E+02 0.257E+01 0.149E+02 0.603E+02 -.396E+01 -.186E+02 -.433E+01 0.138E+01 0.370E+01 0.428E-03 0.230E-03 0.177E-03
-.711E+02 -.871E+01 -.123E+02 0.767E+02 0.888E+01 0.140E+02 -.561E+01 -.172E+00 -.168E+01 -.103E-04 0.990E-04 0.125E-03
0.458E+02 -.279E+02 -.238E+02 -.502E+02 0.295E+02 0.274E+02 0.431E+01 -.156E+01 -.357E+01 -.298E-03 0.165E-03 0.639E-03
0.756E+02 -.191E+01 0.879E+01 -.812E+02 0.156E+01 -.105E+02 0.559E+01 0.362E+00 0.168E+01 -.808E-03 0.254E-03 -.185E-04
-.520E+02 -.365E+02 0.300E+02 0.567E+02 0.401E+02 -.302E+02 -.470E+01 -.361E+01 0.252E+00 0.364E-03 0.326E-03 -.365E-04
0.480E+02 0.327E+02 -.590E+01 -.526E+02 -.363E+02 0.613E+01 0.468E+01 0.363E+01 -.230E+00 -.448E-03 -.155E-03 0.941E-05
0.657E+02 0.177E+02 0.124E+02 -.699E+02 -.199E+02 -.162E+02 0.418E+01 0.217E+01 0.375E+01 -.590E-03 -.946E-04 -.219E-03
0.652E+02 0.127E+02 -.861E+01 -.707E+02 -.130E+02 0.102E+02 0.556E+01 0.249E+00 -.158E+01 -.118E-02 -.107E-03 0.142E-03
-.620E+02 -.322E+02 -.491E+02 0.660E+02 0.339E+02 0.529E+02 -.404E+01 -.166E+01 -.384E+01 0.995E-03 0.563E-04 0.151E-03
-.709E+02 -.866E+01 -.314E+02 0.767E+02 0.841E+01 0.300E+02 -.576E+01 0.251E+00 0.135E+01 0.530E-03 0.996E-04 0.301E-03
0.107E+02 -.682E+01 0.422E+02 -.983E+01 0.711E+01 -.481E+02 -.827E+00 -.288E+00 0.589E+01 -.872E-03 0.143E-03 -.908E-04
0.480E+02 -.335E+02 0.472E+02 -.518E+02 0.363E+02 -.506E+02 0.382E+01 -.280E+01 0.336E+01 -.446E-03 -.465E-03 0.147E-03
-.120E+01 0.142E+02 -.592E+02 0.666E+00 -.139E+02 0.649E+02 0.531E+00 -.260E+00 -.568E+01 -.403E-04 -.326E-03 -.173E-03
-.367E+02 0.291E+02 -.386E+02 0.406E+02 -.317E+02 0.418E+02 -.395E+01 0.264E+01 -.324E+01 -.534E-04 -.495E-04 0.290E-03
-.405E+02 -.251E+02 -.940E+01 0.452E+02 0.286E+02 0.951E+01 -.473E+01 -.358E+01 -.103E+00 0.433E-03 0.754E-03 -.353E-03
0.555E+02 0.318E+02 0.181E+02 -.604E+02 -.351E+02 -.182E+02 0.486E+01 0.337E+01 0.104E+00 0.155E-03 0.219E-03 -.461E-03
0.415E+02 0.309E+02 0.391E+02 -.447E+02 -.353E+02 -.416E+02 0.323E+01 0.444E+01 0.244E+01 0.753E-03 -.317E-04 -.336E-04
0.476E+02 0.295E+02 0.120E+02 -.535E+02 -.295E+02 -.129E+02 0.589E+01 0.227E-01 0.840E+00 0.423E-03 -.290E-03 0.150E-05
-.455E+02 -.329E+02 -.474E+02 0.484E+02 0.372E+02 0.502E+02 -.281E+01 -.427E+01 -.279E+01 0.326E-03 0.892E-04 0.445E-03
-.681E+02 -.694E+01 -.523E+02 0.739E+02 0.625E+01 0.538E+02 -.575E+01 0.687E+00 -.157E+01 -.231E-03 0.131E-03 0.239E-03
0.604E+01 -.261E+02 -.577E+02 -.773E+01 0.278E+02 0.629E+02 0.169E+01 -.166E+01 -.518E+01 0.288E-03 0.367E-03 -.165E-03
0.731E+02 0.116E+02 -.319E+00 -.789E+02 -.124E+02 0.148E+01 0.574E+01 0.788E+00 -.115E+01 0.252E-03 -.139E-03 -.106E-03
-.338E+02 -.268E+02 0.653E+02 0.353E+02 0.292E+02 -.704E+02 -.151E+01 -.246E+01 0.516E+01 0.233E-03 -.237E-03 -.131E-03
-.411E+02 -.183E+02 0.143E+02 0.468E+02 0.194E+02 -.153E+02 -.576E+01 -.110E+01 0.100E+01 -.551E-03 -.202E-03 0.142E-03
-.406E+02 0.211E+02 0.631E+02 0.429E+02 -.225E+02 -.683E+02 -.233E+01 0.132E+01 0.525E+01 0.910E-04 -.152E-03 0.229E-03
0.243E+02 -.177E+02 -.564E+02 -.267E+02 0.190E+02 0.617E+02 0.239E+01 -.136E+01 -.523E+01 -.141E-03 0.185E-03 -.236E-03
0.227E+02 0.496E+02 0.547E+02 -.228E+02 -.546E+02 -.577E+02 0.844E-01 0.504E+01 0.299E+01 -.637E-03 0.141E-03 0.115E-03
0.380E+02 0.215E+02 0.610E+02 -.416E+02 -.221E+02 -.656E+02 0.354E+01 0.625E+00 0.462E+01 -.492E-03 0.796E-03 0.284E-03
-.461E+00 -.456E+02 -.370E+02 0.381E+00 0.507E+02 0.399E+02 0.847E-01 -.507E+01 -.293E+01 -.660E-03 -.492E-03 -.732E-03
-.279E+02 -.334E+02 -.465E+02 0.312E+02 0.339E+02 0.513E+02 -.335E+01 -.493E+00 -.476E+01 -.435E-03 -.115E-03 -.150E-03
0.377E+02 -.157E+02 -.443E+02 -.397E+02 0.171E+02 0.497E+02 0.207E+01 -.139E+01 -.535E+01 0.771E-03 -.325E-03 -.732E-03
0.438E+02 -.293E+02 -.179E+02 -.486E+02 0.324E+02 0.183E+02 0.482E+01 -.310E+01 -.435E+00 0.795E-03 -.300E-03 0.121E-03
-.142E+02 0.262E+02 0.246E+02 0.163E+02 -.278E+02 -.297E+02 -.218E+01 0.154E+01 0.508E+01 -.211E-03 0.872E-04 0.464E-03
-.400E+02 0.360E+02 0.208E+02 0.449E+02 -.390E+02 -.213E+02 -.495E+01 0.292E+01 0.483E+00 -.120E-02 0.578E-03 0.693E-03
0.565E+02 0.260E+01 0.315E+02 -.621E+02 -.446E+01 -.358E+02 0.561E+01 0.184E+01 0.430E+01 0.448E-03 -.280E-04 0.337E-03
0.918E+01 -.179E+02 0.175E+02 -.121E+02 0.197E+02 -.223E+02 0.292E+01 -.181E+01 0.485E+01 0.552E-03 -.404E-03 0.754E-03
-----------------------------------------------------------------------------------------------
0.936E+01 0.550E+01 0.604E+02 -.346E-12 -.828E-12 0.934E-12 -.935E+01 -.551E+01 -.604E+02 -.394E-01 -.398E-01 -.194E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58984 5.98120 11.81764 0.002276 -0.019488 0.009612
0.29052 6.67708 12.40795 0.006087 -0.011729 0.014423
0.37814 7.94984 11.82630 -0.002776 -0.008374 0.005996
12.76618 8.06496 10.79858 0.006874 -0.001752 0.012547
1.30521 8.89192 12.25596 0.002748 -0.009594 0.001239
2.12321 8.47602 13.29944 0.000461 -0.009847 -0.004014
2.04969 7.19348 0.45902 -0.001194 -0.006907 -0.003501
1.13699 6.24231 0.01954 -0.006121 0.001767 -0.002075
2.90613 7.16298 1.67188 -0.007519 0.000019 -0.008149
3.02498 9.30495 0.72992 -0.003937 -0.012977 0.005221
3.66582 9.06133 3.09595 -0.009044 -0.003286 0.002704
4.60055 10.08468 3.23757 0.008353 0.000512 -0.007588
4.68051 10.80135 4.43255 0.000134 -0.006431 -0.010184
3.81950 10.47226 5.47726 0.009947 0.014972 0.003015
2.88745 9.43567 5.34289 -0.005567 -0.007520 -0.001591
2.81006 8.73022 4.15622 0.012540 0.008255 -0.004676
4.46462 12.27494 6.99201 0.002852 0.002912 -0.005511
5.85308 12.37264 7.02263 0.005543 0.001206 0.004364
6.43813 0.03191 7.59123 -0.001064 0.004201 -0.002499
5.63033 1.04435 8.11083 0.004114 -0.007467 0.008801
4.23734 0.95255 8.03806 0.005249 0.001857 -0.002304
3.65975 13.30030 7.47480 0.002089 0.002207 0.001203
7.18486 2.06953 9.80477 -0.008722 -0.013457 -0.006961
7.30297 3.43910 10.37347 0.003587 0.016759 0.011404
6.34559 4.25234 9.75926 -0.002794 0.009896 -0.004033
5.66174 3.45547 8.71972 0.010988 -0.004872 0.009091
6.13822 5.58260 10.10922 -0.000400 0.010750 0.007298
7.00791 6.06554 11.07845 -0.007394 0.001387 -0.011105
7.98662 5.26096 11.66758 -0.007702 -0.000459 0.001585
8.15868 3.91639 11.35985 0.004592 0.000151 0.004608
8.83854 6.11756 12.51866 0.002385 0.017800 -0.000818
7.19874 7.45917 11.55913 -0.007534 0.006041 -0.003955
9.26331 8.57361 12.48747 0.013766 0.001718 -0.002903
10.27348 8.51845 0.05020 -0.004681 0.000281 0.005375
11.26834 9.48613 0.06313 -0.003553 0.006340 -0.005023
11.23652 10.53198 12.54772 0.011072 -0.003557 0.005077
10.19697 10.63077 11.62327 0.008652 -0.004182 0.011444
9.21145 9.65014 11.58727 -0.001647 -0.011161 0.005691
12.59987 11.97272 0.38280 -0.008398 -0.007882 -0.015350
0.46933 12.09947 0.75806 -0.012195 -0.005449 -0.012661
0.78842 12.49468 2.06302 0.002052 -0.006900 -0.012929
13.22924 12.79515 2.95435 -0.008638 0.008310 -0.003823
11.89511 12.77652 2.52485 -0.012738 -0.004378 -0.008539
11.57488 12.35190 1.25217 0.006519 -0.007283 -0.010844
12.57320 12.31267 5.24531 0.004138 0.013841 0.012021
12.62074 13.03032 6.52399 -0.002281 0.003441 0.008953
0.20411 0.47954 6.46056 0.013332 0.008070 0.003195
0.69248 0.52951 5.03786 0.004502 0.005697 0.020447
0.62187 1.17062 7.59492 -0.010330 -0.010604 -0.003140
13.31978 0.96780 8.74188 0.007043 0.013705 -0.007787
12.15440 0.20659 8.71464 -0.001787 -0.006804 -0.002378
11.79289 12.89173 7.62642 0.015849 0.016808 0.006258
11.45617 0.31524 10.00778 0.006491 -0.004836 -0.023086
0.04790 1.49458 10.15609 0.014622 -0.008046 -0.012514
11.92529 1.47412 12.16798 -0.009041 -0.000371 0.011666
10.57632 1.48535 12.56782 -0.015718 0.002400 0.012334
10.21360 1.92807 0.43511 0.004596 0.002354 0.001697
11.18740 2.39400 1.32014 -0.006118 0.003157 0.013683
12.53237 2.35986 0.94501 -0.012842 -0.000855 -0.006646
12.90242 1.89078 13.09111 -0.006950 0.006563 0.016168
9.78797 3.38891 3.07025 -0.003638 0.003256 -0.004373
8.84618 4.02782 2.25600 0.009722 -0.012001 0.017428
7.77091 4.70714 2.83327 0.007192 -0.004793 0.003323
7.62856 4.75354 4.21774 0.007552 -0.010095 -0.007150
8.56670 4.10021 5.02957 0.000133 0.002169 0.005380
9.63634 3.41669 4.46509 -0.004836 0.001080 -0.026799
5.38978 5.38267 5.36973 -0.005082 -0.021397 -0.006963
5.11655 6.52284 6.31676 -0.005918 0.009692 0.003572
6.22724 7.37563 6.30775 -0.003796 0.004672 0.005402
7.17018 6.88676 5.28045 0.005471 -0.002034 -0.004436
6.37787 8.45262 7.17760 -0.001719 0.003564 0.002377
5.30939 8.65844 8.03825 0.009342 -0.001282 -0.005850
4.15424 7.87514 7.99785 0.008992 -0.007830 -0.008473
4.02513 6.77429 7.14828 0.002981 0.001078 -0.002613
3.15460 8.49831 8.90923 -0.011612 -0.005890 0.000802
5.11329 9.75703 9.01288 0.016538 0.000698 -0.005267
3.05347 10.78887 9.97735 -0.005927 0.004402 0.008215
1.69176 10.94577 9.69861 -0.008255 0.009349 0.002332
1.02410 12.11611 10.04757 0.005248 0.006682 0.005167
1.72985 13.19330 10.59098 0.000445 0.013216 0.007541
3.05821 12.99506 10.98246 -0.008932 0.000480 0.001395
3.71300 11.79604 10.70259 -0.002297 0.009125 0.005383
1.49482 3.64549 10.00124 -0.007352 0.007514 -0.059470
0.09573 3.06805 10.16026 -0.000812 -0.005486 0.014257
12.56775 3.59053 9.17524 -0.003262 0.014551 -0.016394
12.96279 4.29770 8.09155 0.007718 0.013899 -0.019400
0.90029 4.52120 7.80759 0.016602 -0.000645 -0.008424
1.85967 4.18086 8.69820 -0.021318 -0.007481 0.000838
11.07108 5.85582 7.88516 -0.003120 -0.007254 0.010649
10.86660 6.98712 6.97730 0.004848 -0.011683 -0.011893
11.51130 6.70759 5.76336 -0.001524 0.001799 -0.003514
12.29757 5.46160 5.94396 -0.009690 0.006189 0.008336
11.38748 7.53955 4.65360 0.006326 -0.010791 -0.007079
10.63032 8.68488 4.87586 -0.007204 0.011577 0.001090
10.10897 9.01150 6.12997 -0.000857 -0.000819 -0.007019
10.18568 8.16890 7.22611 -0.004336 0.013074 0.008093
9.33460 10.26164 6.01319 -0.002265 0.003584 -0.014380
10.10036 9.67533 3.90317 -0.001802 0.019049 -0.029206
8.61665 11.70241 4.13614 -0.008398 0.004795 -0.003973
7.81594 11.59007 2.99534 -0.000161 0.000196 -0.003881
7.02290 12.66233 2.58586 0.002470 0.008165 0.008138
7.03371 0.38033 3.33100 0.012647 -0.023634 -0.002196
7.87719 0.50512 4.44057 -0.008740 -0.001970 -0.011261
8.66906 12.91344 4.83824 0.004228 0.003161 0.003956
5.58488 1.73770 1.93777 0.000164 -0.004675 -0.001037
4.39745 2.46618 2.04578 -0.006674 0.008979 0.022661
3.75032 2.87388 0.88264 -0.008822 0.001406 -0.013741
4.26921 2.54727 13.02967 -0.003775 0.004563 -0.018061
5.45276 1.81425 12.94618 -0.010089 0.002528 -0.018850
6.13093 1.41651 0.69370 0.003391 -0.001715 -0.011675
12.04820 6.87327 10.90240 -0.001963 -0.001465 0.002060
3.41028 8.48023 1.82317 0.007820 0.008138 0.010978
6.19462 2.15631 8.79093 -0.002209 -0.006084 -0.000048
8.39967 7.45422 12.31162 0.006985 -0.005530 0.000953
13.40905 13.00829 4.35211 0.001515 -0.004929 -0.000042
12.28223 1.05584 10.85313 -0.002809 0.003131 -0.004616
6.69980 5.63551 4.86030 0.000558 0.014881 0.011341
3.75676 9.66368 9.44862 0.005982 -0.004582 -0.000673
12.04043 5.02426 7.28772 0.005906 -0.015675 0.012332
9.31161 10.58292 4.65231 -0.000067 -0.002272 -0.001516
3.77917 11.10307 6.69541 -0.010384 -0.008977 0.012770
12.16322 4.86066 12.06708 0.002652 0.009480 -0.002782
12.52550 8.96696 10.00879 -0.001640 0.008438 -0.012384
3.10599 6.23493 2.44046 0.000314 -0.000294 0.004760
3.33451 10.47695 0.58670 0.004280 0.012665 -0.000838
12.26925 11.47292 12.53170 0.013140 0.019203 0.024184
7.76125 1.05316 10.15126 0.002963 -0.002113 0.006536
4.80580 3.83080 7.93009 -0.006889 0.002346 -0.005934
9.75911 5.76076 13.23600 0.004991 -0.004443 0.003467
6.48571 8.42812 11.34421 0.001519 -0.001094 -0.003283
10.93892 2.77301 2.63236 0.004477 -0.005137 -0.022364
11.96550 11.27874 5.00357 -0.006850 -0.018130 -0.005606
1.52343 1.26576 4.53804 -0.003529 -0.005847 -0.004488
10.34417 13.32745 10.25487 -0.005799 0.000025 0.004557
2.25976 3.72583 10.96778 0.030981 -0.000486 0.051545
1.23276 1.01287 10.79467 -0.000777 -0.008912 -0.001811
4.69024 4.43334 5.08312 0.005953 0.009916 0.000767
8.16925 7.44229 4.84420 -0.008607 -0.004888 0.002129
2.01544 8.09842 9.12054 -0.003129 -0.000780 0.000869
5.92592 10.59836 9.34980 -0.015209 -0.008712 -0.003050
6.21101 1.45505 3.13808 -0.000845 0.010909 0.028266
10.51599 5.64298 8.96206 0.000688 -0.000321 -0.008801
13.04877 4.90220 5.16488 0.004112 -0.002920 -0.018520
8.77949 10.87601 6.92101 0.000341 -0.000994 0.004410
10.24401 9.70310 2.69537 -0.006080 -0.002213 0.041990
1.34617 9.89833 11.84619 0.001441 0.003235 -0.000250
1.04298 5.25640 0.47588 -0.002509 0.008010 0.001628
5.24140 10.34951 2.39910 -0.002210 -0.001775 0.006355
5.39150 11.61965 4.52947 -0.002339 -0.001121 -0.001715
2.20528 9.22273 6.16613 -0.007322 0.006127 0.006182
2.06758 7.94096 4.03842 0.003351 0.010775 0.005550
6.49429 11.56336 6.68102 0.000326 -0.000406 -0.001586
7.52182 0.08660 7.67987 -0.000391 -0.002910 0.002207
3.61643 1.73868 8.46074 -0.003948 0.001696 0.005230
2.58213 13.15859 7.47007 0.003646 0.001828 -0.000226
5.37846 6.20138 9.63360 0.012189 -0.008279 0.004294
8.93615 3.30866 11.82303 -0.002405 0.001696 0.004795
10.29606 7.71578 0.77923 -0.000927 0.007568 -0.002118
12.04856 9.44506 0.82162 -0.001668 0.005278 0.000968
10.15213 11.47219 10.93523 0.007862 0.007614 -0.006918
8.40441 9.73406 10.86071 0.000871 0.003668 -0.012601
1.26584 11.83864 0.06125 -0.000144 -0.000503 0.008030
1.83019 12.52455 2.38245 0.013712 -0.001124 0.004182
11.09832 13.07031 3.20761 0.002024 0.002156 0.003750
10.53523 12.28567 0.93347 0.017587 0.003193 0.009803
1.48767 1.83041 7.56557 -0.002789 -0.002642 0.000724
10.93160 12.22289 7.65793 -0.015697 -0.006867 -0.003149
9.80828 1.11304 11.89266 -0.001140 -0.003665 -0.008571
9.16654 1.88652 0.73512 0.014168 -0.001883 -0.012797
13.29225 2.67633 1.66132 -0.000192 0.000923 0.000554
0.48890 1.85019 12.83442 0.008058 0.000882 0.001466
8.98872 4.06198 1.17992 0.000040 0.000836 -0.014782
7.05766 5.23659 2.20017 -0.003294 0.006233 -0.004064
8.46485 4.15365 6.11592 -0.000299 0.000624 0.001895
10.38115 2.91754 5.08728 -0.005320 0.002930 -0.008129
7.25373 9.10182 7.18771 -0.016782 -0.008415 -0.001720
3.12903 6.15801 7.13037 -0.002005 0.001518 -0.000255
1.11714 10.14558 9.23988 -0.006164 -0.007169 -0.004761
13.42589 12.14160 9.88542 0.003407 0.001438 -0.003052
3.58681 0.32626 11.49885 -0.003976 -0.004553 -0.003953
4.75133 11.67342 10.99806 -0.002662 -0.001891 0.002889
13.23795 3.36771 11.17079 0.003465 0.000314 0.003470
11.51167 3.42625 9.38264 -0.007911 -0.007005 0.009037
1.17116 4.99445 6.86315 -0.010121 -0.005847 0.003726
2.91208 4.39525 8.51590 -0.004763 -0.005403 -0.005024
11.82181 7.29538 3.68348 -0.006764 0.001197 0.001302
9.73771 8.40949 8.19046 -0.006359 0.000689 0.001531
7.78880 10.65044 2.44372 0.001773 0.005111 0.004503
6.36410 12.54785 1.72609 0.005208 0.001826 0.009149
7.86753 1.44343 4.99178 0.004019 -0.012193 -0.000259
9.30296 13.00723 5.71768 0.004280 -0.003913 0.003131
4.01430 2.71815 3.03533 0.002924 0.003740 0.012281
2.83166 3.45813 0.96104 0.014821 -0.005562 0.006130
5.86537 1.53194 11.97742 -0.003305 -0.001318 0.001931
7.06735 0.86617 0.61426 0.001883 -0.001989 -0.001932
11.26205 6.62098 10.29564 -0.008300 -0.009106 -0.007862
3.74649 2.86949 12.13103 0.001695 -0.007829 0.008378
-----------------------------------------------------------------------------------
total drift: -0.031643 -0.043974 0.015053
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4387379440 eV
energy without entropy= -1428.4861333728 energy(sigma->0) = -1428.45453642
d Force = 0.9201343E-04[-0.246E-03, 0.430E-03] d Energy = 0.1429658E-03-0.510E-04
d Force = 0.9238710E-01[ 0.929E-01, 0.919E-01] d Ewald = 0.9238715E-01-0.531E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3499664E-04 (-0.3354607E-02)
number of electron 692.0000057 magnetization
augmentation part 29.5153862 magnetization
free energy = -0.142843870270E+04 energy without entropy= -0.142848615520E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.5184379E-04 (-0.6949778E-04)
number of electron 692.0000057 magnetization
augmentation part 29.5153793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
0.9717
free energy = -0.142843875454E+04 energy without entropy= -0.142848619067E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) : 0.5169612E-05 (-0.1716159E-05)
number of electron 692.0000057 magnetization
augmentation part 29.5153793 magnetization
free energy = -0.142843874937E+04 energy without entropy= -0.142848618605E+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 -57.1054 2 -55.1907 3 -55.2086 4 -57.1267 5 -55.0486
6 -55.2563 7 -55.2722 8 -55.1578 9 -57.1943 10 -57.2177
11 -55.3124 12 -54.3953 13 -54.2765 14 -55.8288 15 -54.3336
16 -54.4493 17 -55.6389 18 -54.2192 19 -54.3149 20 -55.3610
21 -54.3710 22 -54.2077 23 -57.3818 24 -55.4920 25 -55.4868
26 -57.4235 27 -55.3898 28 -55.4975 29 -55.4651 30 -55.3134
31 -57.3619 32 -57.4049 33 -55.2765 34 -54.0785 35 -54.0319
36 -55.3922 37 -53.8447 38 -54.1044 39 -55.5360 40 -54.1046
41 -54.2684 42 -55.2155 43 -54.2304 44 -54.0885 45 -57.2666
46 -55.2939 47 -55.3726 48 -57.2578 49 -55.2402 50 -55.4453
51 -55.2167 52 -55.1640 53 -56.9070 54 -57.4556 55 -55.3361
56 -54.1656 57 -54.2548 58 -55.6614 59 -54.1433 60 -54.2360
61 -55.9392 62 -54.3402 63 -54.5182 64 -55.3610 65 -54.6285
66 -54.4761 67 -57.1731 68 -55.3509 69 -55.3531 70 -57.2397
71 -55.1960 72 -55.2973 73 -55.3429 74 -55.2737 75 -57.2847
76 -57.1341 77 -55.2700 78 -54.1349 79 -54.1876 80 -55.7135
81 -54.0965 82 -54.1493 83 -56.4155 84 -54.9883 85 -54.9794
86 -56.0010 87 -55.1425 88 -54.5838 89 -57.8285 90 -55.5579
91 -55.5657 92 -57.6770 93 -55.3726 94 -55.4010 95 -55.3831
96 -55.3618 97 -57.3070 98 -57.2497 99 -55.3985 100 -54.4987
101 -54.3835 102 -55.8144 103 -54.2652 104 -54.4767 105 -55.4079
106 -53.7355 107 -53.8016 108 -53.5998 109 -53.9308 110 -53.9968
111 -70.2329 112 -70.5676 113 -70.8655 114 -70.8263 115 -70.6458
116 -70.5316 117 -70.5503 118 -70.6569 119 -71.1457 120 -70.7523
121 -77.2278 122 -75.7991 123 -75.7725 124 -75.8983 125 -75.9588
126 -76.8202 127 -76.0565 128 -76.1474 129 -76.1075 130 -76.1116
131 -77.2622 132 -76.0455 133 -75.8943 134 -75.4904 135 -75.7242
136 -77.1586 137 -75.8048 138 -75.9773 139 -75.9744 140 -75.8437
141 -77.0788 142 -76.6536 143 -76.4021 144 -76.0227 145 -75.9397
146 -37.9160 147 -38.0624 148 -37.5805 149 -37.5905 150 -37.7174
151 -37.7279 152 -37.4437 153 -37.4632 154 -37.7131 155 -37.6125
156 -38.3650 157 -38.1739 158 -37.2395 159 -37.3737 160 -36.9240
161 -37.2425 162 -37.2951 163 -37.3837 164 -37.5386 165 -37.3970
166 -38.2462 167 -38.0870 168 -37.2048 169 -37.6767 170 -37.3716
171 -37.3995 172 -37.5808 173 -37.6848 174 -37.9925 175 -37.8324
176 -38.1354 177 -38.2263 178 -37.2383 179 -37.6409 180 -37.3300
181 -37.1639 182 -37.8346 183 -38.0667 184 -38.1399 185 -37.7074
186 -38.2903 187 -38.3260 188 -37.6601 189 -37.6957 190 -37.5522
191 -37.7727 192 -36.8290 193 -36.9936 194 -37.2930 195 -37.5295
196 -39.8212 197 -36.7656
E-fermi : -0.3389 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.6427 2.00000
3 -22.6296 2.00000
4 -22.5857 2.00000
5 -22.5805 2.00000
6 -22.5370 2.00000
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268 -4.3520 2.00000
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270 -4.2693 2.00000
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286 -3.3540 2.00000
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342 -0.8498 2.00181
343 -0.6764 2.03823
344 -0.6029 2.06847
345 -0.4996 1.98180
346 -0.4761 1.90968
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348 0.6325 -0.00000
349 0.8300 -0.00000
350 0.8914 -0.00000
351 1.0719 -0.00000
352 1.1992 -0.00000
353 1.6521 -0.00000
354 1.6710 -0.00000
355 1.8203 -0.00000
356 1.8435 -0.00000
357 1.8954 -0.00000
358 1.9580 -0.00000
359 1.9750 -0.00000
360 2.1598 -0.00000
361 2.2226 -0.00000
362 2.7319 -0.00000
363 2.9680 -0.00000
364 3.0658 -0.00000
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368 3.2413 -0.00000
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370 3.3551 -0.00000
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378 3.6718 -0.00000
379 3.7453 -0.00000
380 3.8350 -0.00000
381 3.8678 -0.00000
382 4.0509 -0.00000
383 4.1237 -0.00000
384 4.2310 -0.00000
385 4.4573 -0.00000
386 4.6133 -0.00000
387 4.6444 -0.00000
388 4.6762 -0.00000
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392 4.8106 -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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.123 -4.357 -0.449 -0.027 -0.315 -0.105 -0.003 -0.070
-4.357 2.232 0.283 0.049 0.242 0.067 0.002 0.046
-0.449 0.283 1.883 -0.203 0.248 0.203 -0.039 0.035
-0.027 0.049 -0.203 1.397 0.206 -0.040 0.118 0.027
-0.315 0.242 0.248 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.118 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3831.52391 10.71149 -3045.89952 -203.17351 2226.13025 1105.62951
Hartree 5968.60410 9594.14133 6472.01154 -328.51992 1132.16354 203.08313
E(xc) -2772.79299 -2774.78422 -2772.58902 1.01418 5.73972 4.84638
Local -10774.33576-18336.86460-12124.15156 559.20486 -3288.05080 -1229.46977
n-local -1260.27411 -1258.99232 -1258.23512 -8.15545 -0.08137 -5.06690
augment 137.00293 139.34166 140.78214 -0.38880 2.31392 0.21516
Kinetic 11609.74329 11707.62820 11666.52172 -18.57899 -79.17095 -75.10343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7588991 -14.0009261 -16.7422815 1.4023818 -0.9557078 4.1340870
in kB -12.3572139 -9.2229527 -11.0287897 0.9238033 -0.6295618 2.7232833
external PRESSURE = -10.8696521 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.931E+01 0.548E+01 0.604E+02 0.125E-11 0.391E-12 -.792E-12 -.934E+01 -.552E+01 -.604E+02 -.142E-01 -.514E-02 -.249E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58990 5.98143 11.81746 0.004471 -0.015046 0.009715
0.29062 6.67726 12.40782 0.004484 -0.007957 0.010770
0.37817 7.95009 11.82623 -0.003924 -0.009749 0.006015
12.76610 8.06533 10.79853 0.008002 0.000244 0.009920
1.30522 8.89215 12.25599 0.001846 -0.008132 -0.000401
2.12320 8.47622 13.29941 0.000850 -0.011370 -0.003464
2.04976 7.19362 0.45883 -0.001677 -0.004840 -0.003462
1.13712 6.24251 0.01933 -0.007895 0.000114 -0.002060
2.90604 7.16303 1.67168 -0.004231 -0.000064 -0.006142
3.02487 9.30503 0.73001 -0.001683 -0.007569 0.002620
3.66580 9.06123 3.09591 -0.001970 0.004003 0.003097
4.60057 10.08478 3.23750 0.002762 -0.005422 -0.006447
4.68045 10.80136 4.43251 0.002919 -0.002009 -0.008318
3.81950 10.47232 5.47729 0.004479 0.008241 0.005078
2.88751 9.43550 5.34296 -0.001708 -0.001696 -0.001542
2.81024 8.73017 4.15628 0.007947 0.004016 -0.006641
4.46459 12.27483 6.99198 0.004078 0.004095 -0.003126
5.85311 12.37262 7.02256 0.001581 0.000639 0.004119
6.43809 0.03198 7.59104 0.000049 0.001670 -0.002350
5.63020 1.04430 8.11067 0.004444 -0.005624 0.009176
4.23721 0.95256 8.03792 0.005069 0.000513 -0.002713
3.65973 13.30024 7.47473 0.002215 0.001170 0.001079
7.18482 2.06944 9.80446 -0.008997 -0.010652 -0.005906
7.30292 3.43904 10.37327 0.002489 0.015551 0.009802
6.34543 4.25228 9.75916 -0.000203 0.008001 -0.002579
5.66156 3.45546 8.71966 0.008200 -0.005710 0.006050
6.13809 5.58248 10.10919 -0.000234 0.009602 0.006178
7.00785 6.06540 11.07826 -0.005534 0.000513 -0.007412
7.98662 5.26079 11.66739 -0.007748 0.001847 0.000935
8.15877 3.91631 11.35953 0.003918 -0.001502 0.005869
8.83866 6.11742 12.51840 0.001835 0.013042 0.001153
7.19867 7.45893 11.55903 -0.004802 0.006165 -0.002758
9.26324 8.57336 12.48760 0.011430 0.000795 -0.002929
10.27342 8.51815 0.05035 -0.005452 -0.000063 0.004397
11.26822 9.48587 0.06327 0.000502 0.005402 -0.001348
11.23638 10.53176 12.54800 0.010049 -0.000989 0.001933
10.19663 10.63072 11.62379 0.009773 -0.001186 0.006143
9.21112 9.65009 11.58763 -0.002047 -0.011203 0.002182
12.59950 11.97264 0.38287 -0.007220 -0.006368 -0.012788
0.46892 12.09945 0.75807 -0.007477 -0.004216 -0.010427
0.78813 12.49475 2.06297 0.003467 -0.006240 -0.010191
13.22895 12.79528 2.95437 -0.008304 0.007319 -0.002662
11.89471 12.77650 2.52496 -0.007415 -0.003916 -0.007359
11.57455 12.35178 1.25230 0.007222 -0.005631 -0.008892
12.57307 12.31269 5.24548 0.003138 0.008050 0.008935
12.62073 13.03026 6.52424 0.001075 0.004465 0.002158
0.20410 0.47955 6.46076 0.009549 0.004597 0.000836
0.69232 0.52968 5.03811 0.004255 0.002339 0.015626
0.62169 1.17060 7.59506 -0.003669 -0.006475 -0.003943
13.31978 0.96785 8.74196 0.000362 0.008711 -0.004269
12.15437 0.20646 8.71478 0.002326 -0.002112 -0.000334
11.79296 12.89168 7.62659 0.008595 0.011403 0.007429
11.45617 0.31509 10.00790 0.002592 -0.005436 -0.021797
0.04800 1.49449 10.15615 0.009793 -0.005804 -0.010150
11.92520 1.47409 12.16815 -0.006832 0.000355 0.009830
10.57614 1.48545 12.56793 -0.011450 0.001341 0.009592
10.21354 1.92831 0.43516 0.005013 0.000387 0.000598
11.18736 2.39418 1.32020 -0.006378 0.002258 0.012793
12.53227 2.36010 0.94508 -0.008313 -0.002601 -0.007529
12.90239 1.89088 13.09129 -0.007520 0.004341 0.012295
9.78805 3.38896 3.07020 -0.002453 0.001232 -0.005795
8.84624 4.02770 2.25597 0.006661 -0.008469 0.012865
7.77095 4.70704 2.83325 0.005884 -0.003648 0.003343
7.62872 4.75343 4.21774 0.005826 -0.007171 -0.003492
8.56687 4.10012 5.02965 -0.001836 0.002923 0.004124
9.63641 3.41665 4.46494 -0.002145 -0.000252 -0.019429
5.39007 5.38257 5.36984 -0.002855 -0.014912 -0.005131
5.11690 6.52281 6.31689 -0.005515 0.007779 0.000567
6.22759 7.37558 6.30792 -0.005584 0.003036 0.001792
7.17044 6.88678 5.28054 0.002887 -0.004381 -0.003671
6.37818 8.45259 7.17763 -0.002590 0.004659 0.003211
5.30969 8.65839 8.03819 0.006357 -0.000194 -0.003939
4.15454 7.87506 7.99779 0.006786 -0.005129 -0.006206
4.02548 6.77421 7.14826 -0.001127 0.000890 -0.001169
3.15476 8.49826 8.90910 -0.007114 -0.002606 0.001661
5.11359 9.75706 9.01274 0.011884 -0.002156 -0.004740
3.05360 10.78896 9.97728 -0.005242 0.002730 0.007250
1.69185 10.94581 9.69856 -0.007334 0.007262 0.002566
1.02419 12.11611 10.04763 0.003760 0.006485 0.004286
1.72983 13.19339 10.59101 0.001051 0.008529 0.006275
3.05819 12.99514 10.98230 -0.006614 0.000894 0.002628
3.71313 11.79623 10.70242 -0.004078 0.006118 0.004203
1.49485 3.64533 10.00126 -0.001783 0.009873 -0.038005
0.09570 3.06799 10.16058 0.000782 -0.004709 0.003547
12.56776 3.59049 9.17532 -0.002614 0.015818 -0.016814
12.96276 4.29788 8.09165 0.011579 0.007377 -0.014236
0.90035 4.52137 7.80783 0.009880 -0.001275 -0.007530
1.85960 4.18103 8.69848 -0.017433 -0.010611 0.001917
11.07112 5.85587 7.88527 -0.003760 -0.006993 0.007785
10.86681 6.98715 6.97738 0.002237 -0.006147 -0.010144
11.51157 6.70767 5.76349 -0.003257 0.003407 -0.005705
12.29772 5.46169 5.94417 -0.006648 0.003239 0.002298
11.38764 7.53964 4.65368 0.003474 -0.008844 -0.002208
10.63043 8.68499 4.87590 -0.005435 0.008014 -0.000563
10.10915 9.01163 6.12998 -0.002922 -0.003008 -0.003655
10.18588 8.16903 7.22623 -0.002773 0.010233 0.002875
9.33459 10.26159 6.01310 -0.002576 0.008223 -0.014404
10.10037 9.67531 3.90301 -0.002705 0.017639 -0.015802
8.61656 11.70238 4.13597 -0.006163 0.000161 -0.002566
7.81596 11.58991 2.99514 -0.003601 0.006434 -0.004546
7.02282 12.66232 2.58573 0.003885 0.003647 0.007842
7.03357 0.38019 3.33094 0.011528 -0.018587 0.000143
7.87708 0.50499 4.44042 -0.004956 -0.005589 -0.009346
8.66907 12.91330 4.83817 0.000429 0.007552 0.000782
5.58479 1.73750 1.93775 -0.003335 -0.000183 0.000193
4.39728 2.46600 2.04580 -0.005473 0.008534 0.012044
3.75023 2.87380 0.88241 -0.003814 -0.000071 -0.005353
4.26927 2.54747 13.02951 -0.000515 0.000482 -0.020015
5.45285 1.81437 12.94590 -0.009732 0.002123 -0.007536
6.13095 1.41649 0.69361 0.002355 -0.001021 -0.013067
12.04815 6.87361 10.90231 -0.002004 -0.003485 0.002077
3.41026 8.48024 1.82310 0.006804 0.008049 0.012360
6.19449 2.15627 8.79069 0.000581 -0.003888 0.003833
8.39962 7.45389 12.31158 0.008810 0.001188 0.001604
13.40887 13.00835 4.35221 0.002009 -0.003601 0.000901
12.28215 1.05577 10.85317 -0.000443 0.004864 -0.000093
6.70002 5.63555 4.86045 0.001037 0.009529 0.006722
3.75693 9.66374 9.44848 0.004084 -0.006107 -0.000432
12.04043 5.02426 7.28784 0.006311 -0.014685 0.009495
9.31157 10.58287 4.65217 -0.000443 -0.002398 0.000894
3.77903 11.10287 6.69565 -0.004574 -0.004555 0.005241
12.16340 4.86093 12.06685 -0.001017 0.002494 -0.000133
12.52552 8.96743 10.00872 -0.001632 0.000490 -0.008212
3.10604 6.23494 2.44018 -0.001042 -0.000437 0.006742
3.33434 10.47711 0.58674 0.004897 0.006857 0.000550
12.26908 11.47283 12.53188 0.011503 0.016631 0.020224
7.76131 1.05312 10.15088 0.002469 -0.002496 0.009318
4.80543 3.83073 7.93014 -0.000636 0.002220 -0.003487
9.75936 5.76049 13.23560 0.001056 -0.000772 0.005027
6.48578 8.42792 11.34414 -0.001144 0.002398 -0.002994
10.93906 2.77312 2.63237 0.000878 -0.004602 -0.020970
11.96548 11.27857 5.00372 -0.003474 -0.009550 -0.004708
1.52318 1.26592 4.53817 -0.000719 -0.005994 -0.004743
10.34413 13.32731 10.25515 -0.001948 0.001965 0.000515
2.25965 3.72571 10.96831 0.021965 -0.000408 0.029358
1.23274 1.01281 10.79475 -0.000965 -0.006754 -0.002063
4.69058 4.43327 5.08329 0.000271 0.006942 -0.001678
8.16948 7.44219 4.84421 -0.008074 -0.001655 0.000941
2.01564 8.09838 9.12042 -0.007001 -0.001533 0.001858
5.92610 10.59838 9.34973 -0.012630 -0.005630 -0.001339
6.21076 1.45510 3.13831 0.003791 0.004661 0.021748
10.51582 5.64294 8.96199 0.001509 -0.000066 -0.005510
13.04897 4.90233 5.16498 -0.000108 -0.002107 -0.014351
8.77953 10.87613 6.92089 0.000865 -0.004259 0.003571
10.24395 9.70293 2.69538 -0.003959 -0.000528 0.029272
1.34605 9.89866 11.84636 0.001708 0.002050 0.000169
1.04306 5.25662 0.47559 -0.002307 0.006234 0.002714
5.24143 10.34974 2.39911 -0.001967 -0.001991 0.005470
5.39140 11.61982 4.52942 -0.004004 -0.003429 -0.001907
2.20536 9.22248 6.16620 -0.007151 0.006164 0.005945
2.06779 7.94081 4.03839 0.004102 0.011813 0.006231
6.49430 11.56334 6.68092 0.000763 -0.000385 -0.001371
7.52183 0.08665 7.67954 -0.001813 -0.002265 0.002678
3.61628 1.73872 8.46052 -0.003625 0.001435 0.005326
2.58213 13.15844 7.47002 0.003156 0.001970 -0.000173
5.37830 6.20114 9.63365 0.010476 -0.006192 0.003355
8.93628 3.30859 11.82266 -0.002610 0.001804 0.004596
10.29607 7.71534 0.77929 -0.000884 0.008827 -0.003035
12.04859 9.44473 0.82167 -0.003028 0.005335 0.000013
10.15180 11.47235 10.93585 0.007732 0.005091 -0.005294
8.40400 9.73411 10.86099 0.004046 0.003234 -0.009453
1.26555 11.83873 0.06136 -0.000539 -0.001016 0.007120
1.83000 12.52468 2.38238 0.010734 -0.001318 0.003191
11.09804 13.07037 3.20783 0.001831 0.001683 0.002933
10.53494 12.28557 0.93380 0.014917 0.002609 0.007977
1.48746 1.83042 7.56565 -0.002303 -0.002260 0.000840
10.93157 12.22276 7.65808 -0.012684 -0.004575 -0.003285
9.80824 1.11304 11.89260 -0.001224 -0.003054 -0.006900
9.16651 1.88668 0.73494 0.011646 -0.001454 -0.010545
13.29225 2.67663 1.66130 -0.001229 0.000700 0.000791
0.48893 1.85012 12.83456 0.005744 0.001461 0.002298
8.98867 4.06198 1.17981 0.000354 0.000325 -0.012181
7.05753 5.23654 2.20023 -0.000832 0.004575 -0.002708
8.46505 4.15347 6.11608 -0.000078 0.000695 -0.000496
10.38138 2.91748 5.08706 -0.007041 0.003861 -0.009215
7.25395 9.10182 7.18771 -0.015491 -0.007550 -0.001652
3.12940 6.15788 7.13030 -0.001694 0.001889 -0.000182
1.11727 10.14551 9.23980 -0.005305 -0.005071 -0.003600
13.42600 12.14142 9.88548 0.002515 0.002015 -0.002956
3.58685 0.32636 11.49854 -0.003739 -0.003745 -0.003157
4.75151 11.67369 10.99775 -0.002581 -0.001654 0.003324
13.23781 3.36772 11.17096 0.004000 0.000449 0.005293
11.51165 3.42611 9.38273 -0.007026 -0.006723 0.008374
1.17121 4.99489 6.86364 -0.008757 -0.004569 0.000198
2.91198 4.39549 8.51636 -0.003020 -0.004737 -0.005808
11.82176 7.29561 3.68356 -0.004600 -0.000531 -0.001829
9.73792 8.40955 8.19056 -0.006960 0.001230 0.002368
7.78893 10.65040 2.44333 0.001831 0.004931 0.005202
6.36407 12.54793 1.72588 0.005603 0.001618 0.009800
7.86749 1.44322 4.99167 0.003689 -0.010461 0.000300
9.30309 13.00713 5.71750 0.004178 -0.003963 0.003578
4.01397 2.71787 3.03526 0.002876 0.004034 0.013324
2.83170 3.45814 0.96087 0.012928 -0.004850 0.005904
5.86573 1.53212 11.97732 -0.003679 -0.001394 -0.000048
7.06748 0.86616 0.61424 -0.000656 -0.000561 -0.001940
11.26198 6.62127 10.29554 -0.007459 -0.008957 -0.007103
3.74667 2.86965 12.13081 0.001070 -0.007058 0.008473
-----------------------------------------------------------------------------------
total drift: -0.036604 -0.041094 0.004092
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4387493702 eV
energy without entropy= -1428.4861860525 energy(sigma->0) = -1428.45456160
d Force = 0.3363521E-04[-0.224E-04, 0.897E-04] d Energy = 0.1142614E-04 0.222E-04
d Force =-0.3374326E-01[-0.337E-01,-0.338E-01] d Ewald =-0.3374339E-01 0.131E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1926016E-03 (-0.4002288E-02)
number of electron 692.0000057 magnetization
augmentation part 29.5156558 magnetization
free energy = -0.142843894714E+04 energy without entropy= -0.142848639681E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.7219079E-04 (-0.9155868E-04)
number of electron 692.0000057 magnetization
augmentation part 29.5156160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
0.8973
free energy = -0.142843901933E+04 energy without entropy= -0.142848643643E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) : 0.6864648E-05 (-0.2370757E-05)
number of electron 692.0000057 magnetization
augmentation part 29.5156160 magnetization
free energy = -0.142843901247E+04 energy without entropy= -0.142848644398E+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 -57.1058 2 -55.1911 3 -55.2087 4 -57.1256 5 -55.0484
6 -55.2566 7 -55.2726 8 -55.1583 9 -57.1943 10 -57.2172
11 -55.3127 12 -54.3952 13 -54.2765 14 -55.8291 15 -54.3337
16 -54.4495 17 -55.6394 18 -54.2194 19 -54.3151 20 -55.3611
21 -54.3711 22 -54.2079 23 -57.3818 24 -55.4917 25 -55.4865
26 -57.4234 27 -55.3895 28 -55.4969 29 -55.4648 30 -55.3132
31 -57.3616 32 -57.4051 33 -55.2767 34 -54.0782 35 -54.0318
36 -55.3924 37 -53.8455 38 -54.1047 39 -55.5361 40 -54.1048
41 -54.2688 42 -55.2154 43 -54.2299 44 -54.0873 45 -57.2665
46 -55.2941 47 -55.3731 48 -57.2584 49 -55.2408 50 -55.4459
51 -55.2173 52 -55.1645 53 -56.9072 54 -57.4556 55 -55.3361
56 -54.1655 57 -54.2544 58 -55.6617 59 -54.1430 60 -54.2358
61 -55.9397 62 -54.3406 63 -54.5186 64 -55.3615 65 -54.6286
66 -54.4766 67 -57.1739 68 -55.3506 69 -55.3523 70 -57.2391
71 -55.1950 72 -55.2966 73 -55.3423 74 -55.2737 75 -57.2847
76 -57.1341 77 -55.2699 78 -54.1350 79 -54.1876 80 -55.7134
81 -54.0964 82 -54.1492 83 -56.4147 84 -54.9882 85 -54.9797
86 -56.0014 87 -55.1437 88 -54.5850 89 -57.8285 90 -55.5578
91 -55.5656 92 -57.6768 93 -55.3724 94 -55.4003 95 -55.3823
96 -55.3613 97 -57.3069 98 -57.2504 99 -55.3985 100 -54.4984
101 -54.3833 102 -55.8147 103 -54.2657 104 -54.4770 105 -55.4083
106 -53.7359 107 -53.8017 108 -53.5998 109 -53.9306 110 -53.9968
111 -70.2313 112 -70.5671 113 -70.8671 114 -70.8261 115 -70.6464
116 -70.5307 117 -70.5504 118 -70.6569 119 -71.1449 120 -70.7536
121 -77.2275 122 -75.7999 123 -75.7715 124 -75.8981 125 -75.9580
126 -76.8213 127 -76.0563 128 -76.1464 129 -76.1070 130 -76.1123
131 -77.2629 132 -76.0446 133 -75.8947 134 -75.4910 135 -75.7220
136 -77.1581 137 -75.8065 138 -75.9767 139 -75.9742 140 -75.8443
141 -77.0780 142 -76.6545 143 -76.4017 144 -76.0221 145 -75.9415
146 -37.9142 147 -38.0637 148 -37.5811 149 -37.5919 150 -37.7165
151 -37.7292 152 -37.4431 153 -37.4641 154 -37.7121 155 -37.6126
156 -38.3655 157 -38.1751 158 -37.2396 159 -37.3743 160 -36.9255
161 -37.2437 162 -37.2970 163 -37.3849 164 -37.5367 165 -37.3957
166 -38.2466 167 -38.0853 168 -37.2046 169 -37.6761 170 -37.3698
171 -37.3986 172 -37.5786 173 -37.6847 174 -37.9938 175 -37.8328
176 -38.1353 177 -38.2278 178 -37.2380 179 -37.6409 180 -37.3301
181 -37.1633 182 -37.8326 183 -38.0660 184 -38.1417 185 -37.7055
186 -38.2900 187 -38.3255 188 -37.6593 189 -37.6950 190 -37.5526
191 -37.7727 192 -36.8294 193 -36.9946 194 -37.2912 195 -37.5305
196 -39.8196 197 -36.7677
E-fermi : -0.3388 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9476 2.00000
2 -22.6424 2.00000
3 -22.6301 2.00000
4 -22.5851 2.00000
5 -22.5819 2.00000
6 -22.5366 2.00000
7 -22.5119 2.00000
8 -22.4887 2.00000
9 -22.4208 2.00000
10 -22.3966 2.00000
11 -22.3553 2.00000
12 -22.3520 2.00000
13 -22.3137 2.00000
14 -22.2423 2.00000
15 -22.1820 2.00000
16 -22.0595 2.00000
17 -22.0454 2.00000
18 -21.9324 2.00000
19 -21.8812 2.00000
20 -21.8479 2.00000
21 -21.8415 2.00000
22 -21.8143 2.00000
23 -21.7578 2.00000
24 -21.6965 2.00000
25 -21.4595 2.00000
26 -20.2373 2.00000
27 -19.9131 2.00000
28 -19.8493 2.00000
29 -19.8294 2.00000
30 -19.7353 2.00000
31 -19.6979 2.00000
32 -19.6875 2.00000
33 -19.6603 2.00000
34 -19.6195 2.00000
35 -19.3419 2.00000
36 -18.1227 2.00000
37 -18.0619 2.00000
38 -17.9317 2.00000
39 -17.8953 2.00000
40 -17.7066 2.00000
41 -17.2402 2.00000
42 -17.0899 2.00000
43 -17.0732 2.00000
44 -16.9294 2.00000
45 -16.8593 2.00000
46 -16.8033 2.00000
47 -16.7249 2.00000
48 -16.6473 2.00000
49 -16.5495 2.00000
50 -16.3525 2.00000
51 -15.9768 2.00000
52 -15.9108 2.00000
53 -15.8182 2.00000
54 -15.7093 2.00000
55 -15.5776 2.00000
56 -15.3207 2.00000
57 -15.2342 2.00000
58 -15.2123 2.00000
59 -15.0336 2.00000
60 -14.9629 2.00000
61 -14.9462 2.00000
62 -14.7367 2.00000
63 -14.7041 2.00000
64 -14.6776 2.00000
65 -14.3795 2.00000
66 -14.2884 2.00000
67 -14.2501 2.00000
68 -14.1809 2.00000
69 -14.1510 2.00000
70 -14.1303 2.00000
71 -14.0414 2.00000
72 -13.9885 2.00000
73 -13.9432 2.00000
74 -13.9307 2.00000
75 -13.8820 2.00000
76 -13.8233 2.00000
77 -13.6657 2.00000
78 -13.5928 2.00000
79 -13.4459 2.00000
80 -13.3339 2.00000
81 -12.9968 2.00000
82 -12.8750 2.00000
83 -12.8433 2.00000
84 -12.7473 2.00000
85 -12.6145 2.00000
86 -12.5251 2.00000
87 -12.5125 2.00000
88 -12.4558 2.00000
89 -12.4016 2.00000
90 -12.2405 2.00000
91 -12.1298 2.00000
92 -11.9585 2.00000
93 -11.9278 2.00000
94 -11.6988 2.00000
95 -11.6676 2.00000
96 -11.5727 2.00000
97 -11.4165 2.00000
98 -11.4034 2.00000
99 -11.2714 2.00000
100 -11.1693 2.00000
101 -11.1275 2.00000
102 -11.0238 2.00000
103 -10.9959 2.00000
104 -10.9528 2.00000
105 -10.9335 2.00000
106 -10.8536 2.00000
107 -10.7914 2.00000
108 -10.6433 2.00000
109 -10.6077 2.00000
110 -10.5236 2.00000
111 -10.4998 2.00000
112 -10.4848 2.00000
113 -10.3748 2.00000
114 -10.3320 2.00000
115 -10.2912 2.00000
116 -10.2275 2.00000
117 -10.2190 2.00000
118 -10.1574 2.00000
119 -10.1355 2.00000
120 -10.0579 2.00000
121 -10.0068 2.00000
122 -9.9607 2.00000
123 -9.8731 2.00000
124 -9.7516 2.00000
125 -9.6657 2.00000
126 -9.5259 2.00000
127 -9.4222 2.00000
128 -9.3715 2.00000
129 -9.2807 2.00000
130 -9.1711 2.00000
131 -9.1313 2.00000
132 -9.0691 2.00000
133 -9.0541 2.00000
134 -8.9961 2.00000
135 -8.9056 2.00000
136 -8.8115 2.00000
137 -8.7718 2.00000
138 -8.7542 2.00000
139 -8.7392 2.00000
140 -8.6598 2.00000
141 -8.6502 2.00000
142 -8.4233 2.00000
143 -8.3573 2.00000
144 -8.3027 2.00000
145 -8.2372 2.00000
146 -8.0950 2.00000
147 -8.0617 2.00000
148 -8.0376 2.00000
149 -7.9681 2.00000
150 -7.8637 2.00000
151 -7.8179 2.00000
152 -7.8018 2.00000
153 -7.7522 2.00000
154 -7.7408 2.00000
155 -7.6706 2.00000
156 -7.6278 2.00000
157 -7.5840 2.00000
158 -7.5279 2.00000
159 -7.4841 2.00000
160 -7.3810 2.00000
161 -7.3439 2.00000
162 -7.2990 2.00000
163 -7.2535 2.00000
164 -7.1688 2.00000
165 -7.1497 2.00000
166 -7.1120 2.00000
167 -7.0961 2.00000
168 -7.0757 2.00000
169 -7.0709 2.00000
170 -7.0578 2.00000
171 -7.0057 2.00000
172 -6.9842 2.00000
173 -6.9711 2.00000
174 -6.9601 2.00000
175 -6.9198 2.00000
176 -6.8878 2.00000
177 -6.8678 2.00000
178 -6.8458 2.00000
179 -6.8092 2.00000
180 -6.7750 2.00000
181 -6.7653 2.00000
182 -6.7498 2.00000
183 -6.6996 2.00000
184 -6.6922 2.00000
185 -6.6418 2.00000
186 -6.6379 2.00000
187 -6.6137 2.00000
188 -6.5902 2.00000
189 -6.5389 2.00000
190 -6.5257 2.00000
191 -6.4730 2.00000
192 -6.4317 2.00000
193 -6.4115 2.00000
194 -6.3886 2.00000
195 -6.3521 2.00000
196 -6.3322 2.00000
197 -6.3283 2.00000
198 -6.3102 2.00000
199 -6.2908 2.00000
200 -6.2459 2.00000
201 -6.2265 2.00000
202 -6.1814 2.00000
203 -6.1476 2.00000
204 -6.1340 2.00000
205 -6.1024 2.00000
206 -6.0779 2.00000
207 -6.0633 2.00000
208 -6.0523 2.00000
209 -6.0052 2.00000
210 -5.9837 2.00000
211 -5.9617 2.00000
212 -5.9488 2.00000
213 -5.9049 2.00000
214 -5.8961 2.00000
215 -5.8714 2.00000
216 -5.8597 2.00000
217 -5.8442 2.00000
218 -5.8193 2.00000
219 -5.8075 2.00000
220 -5.7783 2.00000
221 -5.7513 2.00000
222 -5.7239 2.00000
223 -5.7073 2.00000
224 -5.6632 2.00000
225 -5.6447 2.00000
226 -5.6327 2.00000
227 -5.5915 2.00000
228 -5.5701 2.00000
229 -5.5275 2.00000
230 -5.5039 2.00000
231 -5.4869 2.00000
232 -5.4700 2.00000
233 -5.4648 2.00000
234 -5.4152 2.00000
235 -5.4052 2.00000
236 -5.3520 2.00000
237 -5.3249 2.00000
238 -5.3066 2.00000
239 -5.2773 2.00000
240 -5.2580 2.00000
241 -5.2356 2.00000
242 -5.2077 2.00000
243 -5.1880 2.00000
244 -5.1564 2.00000
245 -5.1338 2.00000
246 -5.1259 2.00000
247 -5.0732 2.00000
248 -5.0542 2.00000
249 -5.0461 2.00000
250 -5.0293 2.00000
251 -5.0091 2.00000
252 -4.9610 2.00000
253 -4.9285 2.00000
254 -4.9167 2.00000
255 -4.8873 2.00000
256 -4.8666 2.00000
257 -4.8024 2.00000
258 -4.7904 2.00000
259 -4.7706 2.00000
260 -4.7362 2.00000
261 -4.7224 2.00000
262 -4.6833 2.00000
263 -4.6455 2.00000
264 -4.5948 2.00000
265 -4.5797 2.00000
266 -4.5136 2.00000
267 -4.4414 2.00000
268 -4.3521 2.00000
269 -4.2887 2.00000
270 -4.2689 2.00000
271 -4.2476 2.00000
272 -4.1010 2.00000
273 -4.0972 2.00000
274 -4.0606 2.00000
275 -4.0348 2.00000
276 -3.9487 2.00000
277 -3.9427 2.00000
278 -3.8196 2.00000
279 -3.7680 2.00000
280 -3.6549 2.00000
281 -3.5601 2.00000
282 -3.5193 2.00000
283 -3.4092 2.00000
284 -3.3998 2.00000
285 -3.3710 2.00000
286 -3.3541 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.125 -4.357 -0.450 -0.027 -0.316 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3832.14011 9.38435 -3044.05830 -203.13172 2225.94589 1106.04730
Hartree 5968.32454 9593.41197 6472.89474 -328.61124 1132.09484 203.32750
E(xc) -2772.80009 -2774.79282 -2772.58982 1.01488 5.73950 4.84743
Local -10773.48591-18334.89153-12126.72371 559.26505 -3287.82538 -1230.09859
n-local -1260.28163 -1258.99880 -1258.25684 -8.15979 -0.08226 -5.06485
augment 137.00239 139.34261 140.77972 -0.38848 2.31395 0.21406
Kinetic 11609.82957 11707.74236 11666.46450 -18.59013 -79.16585 -75.13155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7336951 -13.9843196 -16.6721609 1.3985843 -0.9793204 4.1412998
in kB -12.3406110 -9.2120133 -10.9825986 0.9213017 -0.6451163 2.7280347
external PRESSURE = -10.8450743 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.142E+02 0.262E+02 0.246E+02 0.164E+02 -.278E+02 -.297E+02 -.219E+01 0.154E+01 0.508E+01 0.627E-03 0.164E-03 -.379E-03
-.400E+02 0.360E+02 0.208E+02 0.449E+02 -.390E+02 -.212E+02 -.495E+01 0.293E+01 0.482E+00 0.612E-03 -.371E-03 -.273E-03
0.565E+02 0.260E+01 0.315E+02 -.621E+02 -.445E+01 -.358E+02 0.561E+01 0.184E+01 0.430E+01 -.117E-03 0.368E-03 0.419E-04
0.919E+01 -.179E+02 0.175E+02 -.121E+02 0.197E+02 -.224E+02 0.293E+01 -.181E+01 0.485E+01 0.154E-03 0.385E-03 -.454E-03
-----------------------------------------------------------------------------------------------
0.919E+01 0.546E+01 0.604E+02 -.872E-12 0.114E-12 0.647E-12 -.925E+01 -.551E+01 -.604E+02 0.965E-02 0.119E-02 -.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58990 5.98103 11.81774 0.002408 -0.005442 0.003739
0.29058 6.67700 12.40807 -0.001158 -0.010569 0.008151
0.37809 7.94974 11.82636 0.000745 -0.004891 0.006545
12.76627 8.06498 10.79869 -0.000473 0.000380 0.002999
1.30523 8.89183 12.25596 0.001491 -0.007693 -0.001277
2.12322 8.47590 13.29940 0.002978 -0.006927 -0.002233
2.04967 7.19343 0.45897 -0.000150 -0.006659 -0.001292
1.13690 6.24232 0.01950 -0.001762 -0.001093 0.004219
2.90608 7.16298 1.67180 -0.003529 -0.003356 0.001096
3.02496 9.30486 0.72995 0.001549 -0.000163 0.004909
3.66579 9.06137 3.09599 -0.005308 -0.002103 0.000073
4.60058 10.08462 3.23749 0.006239 0.001443 -0.001367
4.68054 10.80133 4.43245 -0.001885 -0.007206 -0.005858
3.81955 10.47236 5.47732 0.006271 0.008177 -0.001678
2.88743 9.43564 5.34288 -0.002975 -0.002107 -0.000019
2.81016 8.73027 4.15615 0.008016 0.008915 0.001109
4.46466 12.27498 6.99197 0.000625 0.001208 -0.003995
5.85310 12.37265 7.02267 0.005287 -0.000291 0.003062
6.43813 0.03193 7.59119 0.000614 0.003068 -0.000132
5.63037 1.04428 8.11093 0.001835 -0.006267 0.007984
4.23739 0.95256 8.03803 0.002465 0.003693 0.001045
3.65978 13.30032 7.47481 0.003373 0.001950 0.000554
7.18475 2.06940 9.80468 -0.003155 -0.006808 0.001370
7.30299 3.43928 10.37357 -0.001140 0.006365 0.003856
6.34558 4.25244 9.75923 0.000374 0.007963 -0.000801
5.66183 3.45541 8.71979 0.001850 0.002181 0.000992
6.13821 5.58271 10.10929 -0.000912 0.003761 0.002297
7.00784 6.06554 11.07835 -0.002955 0.005427 -0.003960
7.98653 5.26097 11.66758 -0.004326 0.000767 0.004348
8.15873 3.91637 11.35991 0.001553 0.005046 0.006230
8.83856 6.11771 12.51867 0.002234 0.011282 0.000823
7.19868 7.45923 11.55909 -0.003881 0.002354 -0.003497
9.26344 8.57361 12.48744 0.009622 -0.002161 -0.002152
10.27342 8.51844 0.05025 0.000877 0.007721 0.002708
11.26834 9.48618 0.06312 -0.004155 0.002195 -0.001780
11.23663 10.53195 12.54776 0.011468 0.000061 0.002413
10.19707 10.63076 11.62336 0.005392 -0.004488 0.003766
9.21141 9.65001 11.58731 0.005410 -0.002239 0.000485
12.59976 11.97264 0.38265 -0.002516 -0.002796 -0.006515
0.46923 12.09942 0.75794 -0.007626 -0.003742 -0.006985
0.78845 12.49461 2.06289 0.000091 -0.005162 -0.008191
13.22913 12.79524 2.95432 -0.002446 0.005288 -0.006234
11.89500 12.77648 2.52477 -0.007704 -0.002852 -0.006182
11.57495 12.35183 1.25207 0.006416 -0.004679 -0.006683
12.57323 12.31277 5.24542 -0.003508 -0.001112 0.003752
12.62076 13.03037 6.52402 -0.000032 0.005227 0.008062
0.20422 0.47959 6.46058 0.007860 0.002951 0.001122
0.69252 0.52955 5.03805 0.005428 0.003691 0.011957
0.62182 1.17054 7.59488 -0.003750 -0.004077 0.000432
13.31978 0.96790 8.74183 0.004539 0.009332 -0.006747
12.15443 0.20656 8.71464 0.002080 -0.001141 -0.001491
11.79300 12.89186 7.62652 0.004073 0.005745 -0.000007
11.45620 0.31517 10.00753 0.002143 -0.001803 -0.010121
0.04802 1.49451 10.15597 0.010715 -0.004838 -0.007358
11.92521 1.47412 12.16810 -0.007683 -0.000901 0.007011
10.57617 1.48537 12.56793 -0.011000 -0.000385 0.005561
10.21366 1.92809 0.43512 0.002508 0.002294 0.004786
11.18733 2.39404 1.32029 -0.003606 -0.000756 0.002841
12.53226 2.35984 0.94493 -0.009026 0.002317 0.005235
12.90233 1.89084 13.09126 -0.000445 0.002712 0.006948
9.78795 3.38893 3.07018 0.002291 -0.001779 -0.004677
8.84626 4.02772 2.25615 0.004514 -0.006436 -0.000019
7.77098 4.70709 2.83331 0.004033 -0.002346 -0.000920
7.62863 4.75345 4.21770 0.002548 -0.003799 -0.001062
8.56668 4.10024 5.02962 0.004230 -0.001266 -0.000303
9.63632 3.41669 4.46486 -0.006446 0.001970 -0.015062
5.38976 5.38249 5.36968 0.002039 -0.001754 -0.000448
5.11650 6.52293 6.31677 -0.003557 0.005357 -0.001902
6.22719 7.37566 6.30778 -0.003360 0.004122 0.002052
7.17023 6.88671 5.28041 -0.003804 0.000211 0.001916
6.37785 8.45267 7.17764 -0.003920 -0.001140 -0.002225
5.30948 8.65843 8.03820 0.004336 -0.001324 -0.003544
4.15434 7.87508 7.99778 0.003632 -0.003327 -0.003479
4.02513 6.77430 7.14827 -0.000035 0.000778 -0.002887
3.15453 8.49828 8.90924 -0.005756 -0.005186 -0.000670
5.11345 9.75701 9.01282 0.004529 -0.008019 -0.007487
3.05342 10.78890 9.97744 -0.003635 0.000996 0.007014
1.69167 10.94586 9.69864 -0.006375 0.003522 0.000995
1.02415 12.11619 10.04762 0.001756 0.007179 0.004346
1.72986 13.19340 10.59106 -0.001491 0.008219 0.005174
3.05813 12.99507 10.98248 -0.006676 0.000981 0.003650
3.71296 11.79612 10.70263 -0.002304 0.004378 0.005803
1.49480 3.64559 10.00080 0.012763 0.002319 -0.007045
0.09573 3.06799 10.16032 0.001079 0.001732 0.005470
12.56772 3.59071 9.17505 -0.003296 0.007935 -0.007379
12.96293 4.29779 8.09139 0.006328 0.010021 -0.015296
0.90040 4.52119 7.80751 0.006641 -0.003429 -0.009294
1.85946 4.18075 8.69824 -0.001908 -0.003811 -0.005376
11.07103 5.85574 7.88526 0.002584 -0.004241 -0.001304
10.86664 6.98705 6.97719 -0.002036 -0.004754 -0.004223
11.51127 6.70763 5.76330 -0.000459 -0.004801 -0.001194
12.29750 5.46164 5.94399 -0.000738 -0.003123 0.000673
11.38753 7.53945 4.65358 -0.001020 -0.000327 -0.007868
10.63026 8.68498 4.87586 -0.001792 0.002878 -0.002363
10.10895 9.01147 6.12993 -0.003634 0.003604 -0.007621
10.18565 8.16902 7.22615 -0.000923 0.002951 0.004124
9.33457 10.26173 6.01301 -0.001836 -0.000314 -0.006456
10.10033 9.67553 3.90298 -0.000949 0.008576 0.009270
8.61658 11.70241 4.13610 -0.007009 0.007132 -0.001171
7.81590 11.59013 2.99528 0.003908 -0.002743 0.001549
7.02294 12.66237 2.58595 0.000035 0.004726 0.002714
7.03384 0.38011 3.33100 0.005073 -0.009686 -0.001493
7.87713 0.50505 4.44045 -0.002549 -0.000803 -0.004488
8.66907 12.91352 4.83825 0.005016 -0.002869 0.002516
5.58483 1.73769 1.93778 0.002410 -0.003467 -0.000186
4.39738 2.46627 2.04592 -0.001906 0.006621 0.012839
3.75027 2.87387 0.88256 0.000568 -0.002933 -0.012463
4.26920 2.54729 13.02943 -0.003310 0.002495 -0.000408
5.45265 1.81428 12.94608 -0.006879 0.000072 -0.017107
6.13096 1.41649 0.69354 -0.002960 0.001814 -0.002208
12.04818 6.87325 10.90242 -0.000508 -0.004615 0.003301
3.41035 8.48032 1.82331 0.001999 0.001281 0.001658
6.19462 2.15627 8.79096 -0.001448 -0.006937 0.001150
8.39977 7.45421 12.31164 0.002723 -0.002584 -0.001300
13.40906 13.00825 4.35213 0.001805 -0.003120 0.003235
12.28222 1.05589 10.85313 -0.003908 0.001263 -0.006626
6.69983 5.63563 4.86039 0.001817 0.002785 0.003744
3.75681 9.66361 9.44861 0.000398 -0.003195 0.001568
12.04050 5.02409 7.28784 0.001502 -0.006627 0.001047
9.31161 10.58289 4.65231 -0.005616 0.006698 -0.003917
3.77911 11.10300 6.69549 -0.006132 -0.003401 0.010207
12.16322 4.86070 12.06707 -0.001336 -0.001492 0.001898
12.52548 8.96699 10.00869 0.001373 -0.000848 -0.005382
3.10598 6.23492 2.44052 -0.002426 0.005767 0.000899
3.33456 10.47704 0.58671 0.002093 -0.000551 -0.000614
12.26938 11.47311 12.53195 0.007282 0.010440 0.011690
7.76128 1.05313 10.15135 -0.000402 -0.000191 0.007210
4.80578 3.83082 7.93006 0.003147 -0.000701 -0.000414
9.75914 5.76074 13.23604 0.000146 -0.001095 0.004217
6.48570 8.42813 11.34417 0.000563 0.001685 -0.002288
10.93893 2.77296 2.63212 0.000505 -0.001679 -0.010803
11.96546 11.27862 5.00353 0.000716 -0.002765 -0.001696
1.52341 1.26570 4.53799 -0.001323 -0.006900 -0.003024
10.34414 13.32747 10.25489 -0.002147 0.001674 -0.000438
2.26001 3.72582 10.96814 0.003196 -0.001237 0.006841
1.23275 1.01279 10.79465 -0.000471 -0.004061 -0.001459
4.69025 4.43342 5.08311 -0.003778 -0.000768 -0.004873
8.16917 7.44227 4.84421 -0.001896 0.000384 -0.002087
2.01537 8.09840 9.12056 -0.003028 -0.000153 0.001235
5.92578 10.59829 9.34978 -0.004515 0.001973 0.001580
6.21104 1.45511 3.13835 0.000303 0.007222 0.019041
10.51600 5.64297 8.96199 -0.003052 -0.001565 0.001591
13.04878 4.90218 5.16472 -0.006346 0.002762 -0.009006
8.77950 10.87597 6.92105 0.001326 -0.002355 0.000681
10.24396 9.70308 2.69571 -0.001597 0.001945 0.002412
1.34619 9.89837 11.84620 0.001400 -0.000133 0.000789
1.04296 5.25648 0.47590 -0.002954 0.006495 0.002252
5.24138 10.34950 2.39916 -0.000031 -0.001513 0.002928
5.39145 11.61962 4.52944 -0.000836 -0.000152 -0.002206
2.20520 9.22279 6.16620 -0.005682 0.006222 0.003475
2.06764 7.94109 4.03849 0.002505 0.009538 0.004299
6.49430 11.56335 6.68100 0.000166 0.000194 -0.000999
7.52180 0.08658 7.67988 0.000232 -0.002877 0.002359
3.61638 1.73870 8.46079 -0.001634 -0.000417 0.004165
2.58217 13.15861 7.47006 0.003279 0.001835 -0.000061
5.37858 6.20130 9.63364 0.008077 -0.004107 0.002086
8.93612 3.30868 11.82306 -0.000768 0.000313 0.006137
10.29605 7.71586 0.77920 -0.001099 0.004377 0.000940
12.04853 9.44511 0.82162 -0.001147 0.005245 0.001667
10.15221 11.47226 10.93519 0.008298 0.003595 -0.004048
8.40444 9.73410 10.86062 0.002479 0.002578 -0.011032
1.26582 11.83864 0.06133 0.001043 -0.001350 0.005685
1.83030 12.52454 2.38249 0.009351 -0.001647 0.002028
11.09832 13.07033 3.20765 0.001424 0.001739 0.002580
10.53539 12.28570 0.93358 0.012641 0.002602 0.007166
1.48763 1.83038 7.56558 -0.003259 -0.003456 0.000693
10.93145 12.22283 7.65790 -0.008013 -0.000661 -0.002884
9.80826 1.11300 11.89258 -0.000642 -0.002912 -0.006396
9.16667 1.88651 0.73499 0.010424 -0.001966 -0.010870
13.29224 2.67635 1.66133 -0.002800 -0.000400 -0.001985
0.48897 1.85021 12.83446 0.002289 0.001378 0.003208
8.98872 4.06198 1.17977 -0.000577 0.000396 -0.005564
7.05764 5.23664 2.20015 0.000260 0.003761 -0.001431
8.46486 4.15365 6.11593 -0.000089 0.000629 0.003133
10.38108 2.91759 5.08717 -0.004948 0.002720 -0.008710
7.25356 9.10173 7.18769 -0.010996 -0.004021 -0.001622
3.12903 6.15802 7.13037 -0.001989 0.001850 -0.000156
1.11708 10.14551 9.23983 -0.004607 -0.003521 -0.002670
13.42593 12.14161 9.88539 0.004220 0.002075 -0.002571
3.58677 0.32622 11.49880 -0.003151 -0.003103 -0.002654
4.75131 11.67341 10.99808 -0.003412 -0.001389 0.003243
13.23799 3.36772 11.17086 0.004275 -0.000104 0.002537
11.51159 3.42616 9.38274 -0.003489 -0.005003 0.005965
1.17106 4.99442 6.86317 -0.007103 -0.004368 -0.000304
2.91204 4.39521 8.51585 -0.009831 -0.006970 -0.003722
11.82175 7.29539 3.68346 -0.005500 0.000101 -0.000288
9.73764 8.40951 8.19050 -0.006348 0.001004 0.001571
7.78883 10.65049 2.44377 0.001112 0.004176 0.003274
6.36416 12.54788 1.72620 0.004561 0.002293 0.008566
7.86757 1.44330 4.99178 0.003037 -0.011921 -0.001461
9.30301 13.00718 5.71771 0.003129 -0.003187 0.002064
4.01431 2.71819 3.03548 0.002455 0.004509 0.012468
2.83181 3.45808 0.96111 0.009712 -0.002393 0.005629
5.86535 1.53193 11.97742 -0.003180 -0.001715 0.000364
7.06734 0.86616 0.61423 0.002353 -0.002311 -0.002776
11.26196 6.62089 10.29555 -0.004093 -0.007610 -0.004582
3.74651 2.86942 12.13112 -0.002687 -0.005174 0.000044
-----------------------------------------------------------------------------------
total drift: -0.042858 -0.046769 0.002706
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4390124675 eV
energy without entropy= -1428.4864439831 energy(sigma->0) = -1428.45482297
d Force = 0.2647297E-03[ 0.191E-03, 0.339E-03] d Energy = 0.2630974E-03 0.163E-05
d Force = 0.1021203E+00[ 0.102E+00, 0.102E+00] d Ewald = 0.1021205E+00-0.225E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000263 1 .order -0.000265 -0.000339 -0.000191
(g-gl).g = 0.986E-03 g.g = 0.131E-02 gl.gl = 0.163E-02
g(Force) = 0.131E-02 g(Stress)= 0.000E+00 ortho = 0.146E-03
gamma = 0.60469
trial = 0.24154
opt step = 0.55247 (harmonic = 0.55247) maximal distance =0.00119760
next E = -1428.439137 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.9950643E-05 (-0.6497133E-02)
number of electron 692.0000058 magnetization
augmentation part 29.5159434 magnetization
free energy = -0.142843902928E+04 energy without entropy= -0.142848641106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1043754E-03 (-0.1392745E-03)
number of electron 692.0000058 magnetization
augmentation part 29.5159098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
0.9901
free energy = -0.142843913366E+04 energy without entropy= -0.142848651417E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) : 0.9255666E-05 (-0.4411806E-05)
number of electron 692.0000058 magnetization
augmentation part 29.5159098 magnetization
free energy = -0.142843912440E+04 energy without entropy= -0.142848650953E+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 -57.1058 2 -55.1915 3 -55.2092 4 -57.1247 5 -55.0489
6 -55.2573 7 -55.2734 8 -55.1585 9 -57.1945 10 -57.2172
11 -55.3124 12 -54.3946 13 -54.2760 14 -55.8292 15 -54.3336
16 -54.4491 17 -55.6401 18 -54.2198 19 -54.3156 20 -55.3618
21 -54.3717 22 -54.2086 23 -57.3822 24 -55.4915 25 -55.4863
26 -57.4238 27 -55.3892 28 -55.4966 29 -55.4649 30 -55.3131
31 -57.3615 32 -57.4056 33 -55.2766 34 -54.0780 35 -54.0319
36 -55.3927 37 -53.8462 38 -54.1050 39 -55.5357 40 -54.1040
41 -54.2686 42 -55.2149 43 -54.2293 44 -54.0862 45 -57.2662
46 -55.2948 47 -55.3738 48 -57.2586 49 -55.2416 50 -55.4468
51 -55.2180 52 -55.1654 53 -56.9075 54 -57.4558 55 -55.3358
56 -54.1650 57 -54.2535 58 -55.6618 59 -54.1425 60 -54.2353
61 -55.9402 62 -54.3411 63 -54.5189 64 -55.3621 65 -54.6289
66 -54.4772 67 -57.1749 68 -55.3502 69 -55.3517 70 -57.2389
71 -55.1943 72 -55.2959 73 -55.3417 74 -55.2732 75 -57.2843
76 -57.1341 77 -55.2698 78 -54.1351 79 -54.1875 80 -55.7135
81 -54.0963 82 -54.1493 83 -56.4139 84 -54.9887 85 -54.9800
86 -56.0015 87 -55.1448 88 -54.5861 89 -57.8287 90 -55.5576
91 -55.5652 92 -57.6766 93 -55.3722 94 -55.3995 95 -55.3813
96 -55.3608 97 -57.3065 98 -57.2509 99 -55.3982 100 -54.4979
101 -54.3827 102 -55.8142 103 -54.2655 104 -54.4769 105 -55.4078
106 -53.7356 107 -53.8013 108 -53.5989 109 -53.9298 110 -53.9962
111 -70.2295 112 -70.5668 113 -70.8694 114 -70.8259 115 -70.6467
116 -70.5301 117 -70.5507 118 -70.6567 119 -71.1441 120 -70.7547
121 -77.2280 122 -75.8006 123 -75.7703 124 -75.8979 125 -75.9573
126 -76.8221 127 -76.0561 128 -76.1459 129 -76.1067 130 -76.1131
131 -77.2638 132 -76.0433 133 -75.8948 134 -75.4917 135 -75.7191
136 -77.1578 137 -75.8085 138 -75.9764 139 -75.9736 140 -75.8451
141 -77.0763 142 -76.6556 143 -76.4011 144 -76.0213 145 -75.9438
146 -37.9135 147 -38.0640 148 -37.5821 149 -37.5934 150 -37.7153
151 -37.7304 152 -37.4431 153 -37.4649 154 -37.7110 155 -37.6132
156 -38.3662 157 -38.1763 158 -37.2415 159 -37.3753 160 -36.9258
161 -37.2451 162 -37.2974 163 -37.3845 164 -37.5360 165 -37.3955
166 -38.2467 167 -38.0835 168 -37.2041 169 -37.6756 170 -37.3678
171 -37.3971 172 -37.5763 173 -37.6844 174 -37.9956 175 -37.8338
176 -38.1363 177 -38.2281 178 -37.2373 179 -37.6407 180 -37.3304
181 -37.1629 182 -37.8314 183 -38.0653 184 -38.1432 185 -37.7031
186 -38.2894 187 -38.3250 188 -37.6594 189 -37.6953 190 -37.5522
191 -37.7720 192 -36.8294 193 -36.9956 194 -37.2898 195 -37.5317
196 -39.8173 197 -36.7705
E-fermi : -0.3384 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9481 2.00000
2 -22.6421 2.00000
3 -22.6310 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 904.81754 904.81754 904.81754
Ewald -3832.93340 7.67585 -3041.68753 -203.07776 2225.70899 1106.58462
Hartree 5967.95386 9592.51218 6474.00288 -328.71680 1132.02377 203.61361
E(xc) -2772.80985 -2774.80427 -2772.59206 1.01572 5.73912 4.84849
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7190312 -13.9983653 -16.5720451 1.3952895 -1.0187609 4.1638713
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2432.19
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0.395E+02 -.226E+02 0.278E+01 -.437E+02 0.259E+02 -.536E+01 0.414E+01 -.335E+01 0.257E+01 -.360E-04 -.259E-03 0.707E-06
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0.657E+02 0.178E+02 0.124E+02 -.699E+02 -.199E+02 -.162E+02 0.418E+01 0.217E+01 0.375E+01 0.762E-04 -.191E-04 -.140E-03
0.652E+02 0.127E+02 -.861E+01 -.707E+02 -.130E+02 0.102E+02 0.556E+01 0.249E+00 -.158E+01 0.359E-04 0.476E-03 0.322E-04
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0.107E+02 -.682E+01 0.422E+02 -.985E+01 0.711E+01 -.481E+02 -.825E+00 -.289E+00 0.588E+01 0.151E-03 0.796E-04 0.262E-03
0.480E+02 -.335E+02 0.472E+02 -.518E+02 0.363E+02 -.506E+02 0.382E+01 -.280E+01 0.336E+01 0.198E-03 0.826E-04 0.169E-03
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0.555E+02 0.318E+02 0.181E+02 -.604E+02 -.351E+02 -.182E+02 0.486E+01 0.337E+01 0.103E+00 0.215E-03 -.826E-03 -.157E-03
0.414E+02 0.309E+02 0.391E+02 -.447E+02 -.353E+02 -.416E+02 0.323E+01 0.444E+01 0.244E+01 0.280E-03 0.315E-03 -.130E-04
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0.565E+02 0.260E+01 0.315E+02 -.621E+02 -.444E+01 -.358E+02 0.560E+01 0.184E+01 0.430E+01 -.215E-03 0.386E-03 0.925E-05
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-----------------------------------------------------------------------------------------------
0.910E+01 0.547E+01 0.603E+02 0.158E-11 0.977E-12 -.142E-13 -.914E+01 -.551E+01 -.603E+02 0.481E-02 -.653E-02 -.218E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58989 5.98052 11.81811 -0.000268 0.007014 -0.003684
0.29052 6.67666 12.40839 -0.007588 -0.012196 0.003909
0.37799 7.94929 11.82654 0.007001 0.000195 0.007772
12.76647 8.06454 10.79889 -0.011883 0.000405 -0.006290
1.30526 8.89143 12.25591 0.000835 -0.006706 -0.001988
2.12324 8.47549 13.29938 0.005855 -0.001342 -0.000651
2.04956 7.19319 0.45915 0.001261 -0.008149 0.000451
1.13662 6.24208 0.01973 0.007746 -0.001578 0.012671
2.90612 7.16293 1.67195 -0.002780 -0.007417 0.011304
3.02507 9.30465 0.72988 0.005307 0.008685 0.007055
3.66578 9.06155 3.09609 -0.009985 -0.010639 -0.003848
4.60059 10.08442 3.23748 0.011496 0.011260 0.004859
4.68066 10.80128 4.43237 -0.007740 -0.013622 -0.002511
3.81961 10.47242 5.47737 0.008670 0.007943 -0.010761
2.88734 9.43583 5.34277 -0.004509 -0.003255 0.002415
2.81007 8.73040 4.15599 0.008018 0.014576 0.012538
4.46476 12.27518 6.99197 -0.004398 -0.002673 -0.005121
5.85308 12.37269 7.02282 0.010530 -0.001484 0.001320
6.43818 0.03187 7.59139 0.000934 0.005088 0.002435
5.63060 1.04426 8.11125 -0.001681 -0.007510 0.005637
4.23763 0.95255 8.03816 -0.002102 0.008219 0.004795
3.65984 13.30042 7.47492 0.004927 0.002507 -0.000096
7.18468 2.06935 9.80497 0.005012 -0.001636 0.011277
7.30309 3.43959 10.37397 -0.005514 -0.004199 -0.003021
6.34577 4.25264 9.75932 0.000886 0.008282 0.001621
5.66217 3.45534 8.71995 -0.006602 0.012799 -0.005443
6.13837 5.58299 10.10941 -0.001882 -0.003847 -0.002397
7.00783 6.06572 11.07847 0.000743 0.012202 0.000689
7.98641 5.26120 11.66782 0.000519 -0.000034 0.008334
8.15869 3.91645 11.36039 -0.000843 0.013620 0.005762
8.83844 6.11808 12.51900 0.002498 0.009314 0.000052
7.19870 7.45963 11.55917 -0.001685 -0.001519 -0.003506
9.26369 8.57393 12.48724 0.007212 -0.006391 -0.001259
10.27342 8.51881 0.05013 0.009638 0.017405 0.001195
11.26850 9.48657 0.06294 -0.009344 -0.001273 -0.002518
11.23696 10.53220 12.54744 0.012295 0.001338 0.003131
10.19763 10.63080 11.62281 -0.001368 -0.008264 0.002841
9.21178 9.64991 11.58690 0.014509 0.010546 -0.000655
12.60011 11.97265 0.38237 0.004698 0.000922 0.002831
0.46962 12.09937 0.75777 -0.008746 -0.002819 -0.002079
0.78887 12.49443 2.06280 -0.003811 -0.003724 -0.006224
13.22936 12.79518 2.95426 0.005497 0.002913 -0.011795
11.89538 12.77645 2.52452 -0.009852 -0.001987 -0.003957
11.57547 12.35189 1.25178 0.003359 -0.003526 -0.002807
12.57343 12.31287 5.24534 -0.011968 -0.013053 -0.003170
12.62079 13.03051 6.52375 -0.001345 0.006172 0.016348
0.20438 0.47964 6.46034 0.005902 0.000861 0.002906
0.69278 0.52938 5.03798 0.006983 0.005602 0.006989
0.62199 1.17046 7.59465 -0.004583 -0.001414 0.006122
13.31978 0.96797 8.74167 0.010937 0.010352 -0.010970
12.15450 0.20669 8.71447 0.001742 -0.000739 -0.003551
11.79305 12.89209 7.62643 -0.000793 -0.002443 -0.009786
11.45624 0.31528 10.00706 0.001450 0.003537 0.004534
0.04805 1.49453 10.15575 0.011901 -0.003735 -0.004083
11.92523 1.47416 12.16804 -0.009155 -0.003042 0.002656
10.57622 1.48527 12.56794 -0.010742 -0.002925 0.000002
10.21381 1.92781 0.43507 -0.001351 0.005279 0.009528
11.18729 2.39385 1.32041 0.000157 -0.004305 -0.010139
12.53226 2.35949 0.94472 -0.010277 0.009265 0.022559
12.90225 1.89079 13.09123 0.009108 0.000526 -0.000411
9.78781 3.38889 3.07015 0.008889 -0.005894 -0.003226
8.84629 4.02774 2.25637 0.001737 -0.003990 -0.017189
7.77101 4.70716 2.83339 0.001314 -0.000712 -0.006701
7.62852 4.75347 4.21765 -0.002106 0.000708 0.001843
8.56644 4.10041 5.02959 0.012603 -0.007061 -0.006052
9.63621 3.41674 4.46475 -0.012137 0.005039 -0.009367
5.38935 5.38239 5.36947 0.008861 0.015756 0.006288
5.11599 6.52308 6.31662 -0.001474 0.001666 -0.003891
6.22667 7.37576 6.30759 0.000037 0.005651 0.003101
7.16995 6.88661 5.28025 -0.012489 0.006092 0.009573
6.37744 8.45279 7.17766 -0.006337 -0.009336 -0.009005
5.30922 8.65849 8.03822 0.001269 -0.003334 -0.002706
4.15407 7.87510 7.99776 -0.000006 -0.001161 0.000217
4.02468 6.77440 7.14828 0.002466 0.000426 -0.005270
3.15422 8.49830 8.90943 -0.004780 -0.008869 -0.002901
5.11327 9.75694 9.01291 -0.004854 -0.015135 -0.010256
3.05318 10.78883 9.97763 -0.001670 -0.000828 0.006363
1.69145 10.94592 9.69874 -0.005186 -0.000974 -0.001200
1.02409 12.11630 10.04761 -0.000774 0.008180 0.004507
1.72991 13.19342 10.59112 -0.004677 0.007994 0.003666
3.05806 12.99498 10.98272 -0.006643 0.000784 0.003325
3.71273 11.79597 10.70290 0.000383 0.002999 0.005867
1.49473 3.64594 10.00021 0.031884 -0.008052 0.033696
0.09578 3.06799 10.15998 0.001305 0.009926 0.008918
12.56767 3.59100 9.17471 -0.003933 -0.004087 0.006167
12.96314 4.29768 8.09107 0.000583 0.014032 -0.017019
0.90047 4.52096 7.80711 0.003456 -0.005003 -0.012191
1.85927 4.18039 8.69792 0.018621 0.005499 -0.015519
11.07092 5.85558 7.88525 0.011181 -0.000736 -0.013415
10.86643 6.98692 6.97695 -0.007700 -0.002647 0.003510
11.51090 6.70758 5.76305 0.004596 -0.014989 0.005342
12.29721 5.46158 5.94377 0.007083 -0.011025 -0.001540
11.38737 7.53921 4.65346 -0.006577 0.012744 -0.015038
10.63004 8.68495 4.87580 0.002717 -0.003015 -0.005388
10.10868 9.01128 6.12986 -0.003967 0.012492 -0.012860
10.18537 8.16901 7.22605 0.002169 -0.006630 0.007334
9.33455 10.26192 6.01290 -0.000684 -0.011363 0.004158
10.10027 9.67583 3.90294 0.000866 -0.002520 0.042901
8.61659 11.70245 4.13626 -0.007533 0.016302 0.001200
7.81583 11.59042 2.99546 0.013773 -0.016326 0.008260
7.02310 12.66244 2.58623 -0.005896 0.005953 -0.004866
7.03418 0.38000 3.33107 -0.003699 0.002788 -0.003365
7.87719 0.50514 4.44048 0.000378 0.005123 0.001295
8.66906 12.91381 4.83835 0.011271 -0.016874 0.004800
5.58489 1.73793 1.93781 0.010040 -0.008838 0.000170
4.39751 2.46663 2.04608 0.002009 0.003451 0.014559
3.75033 2.87397 0.88276 0.005670 -0.006728 -0.022184
4.26912 2.54706 13.02934 -0.008402 0.006644 0.024932
5.45240 1.81416 12.94631 -0.002838 -0.002514 -0.029551
6.13097 1.41651 0.69345 -0.008993 0.004847 0.011711
12.04821 6.87279 10.90255 0.001099 -0.006234 0.005034
3.41047 8.48043 1.82358 -0.004521 -0.007745 -0.012362
6.19480 2.15627 8.79132 -0.003162 -0.010481 -0.001553
8.39996 7.45463 12.31172 -0.004937 -0.006510 -0.004939
13.40931 13.00813 4.35202 0.001687 -0.002481 0.005598
12.28231 1.05605 10.85308 -0.008212 -0.003801 -0.016376
6.69957 5.63573 4.86031 0.001545 -0.005973 0.000518
3.75665 9.66344 9.44878 -0.004960 0.001101 0.004653
12.04059 5.02387 7.28784 -0.004694 0.003998 -0.010540
9.31165 10.58292 4.65249 -0.012575 0.018650 -0.009922
3.77922 11.10318 6.69527 -0.007385 -0.000964 0.016184
12.16298 4.86041 12.06735 -0.002636 -0.009631 0.004770
12.52543 8.96641 10.00866 0.005281 -0.003587 -0.000299
3.10590 6.23491 2.44096 -0.003644 0.013446 -0.006868
3.33484 10.47695 0.58665 -0.002469 -0.011912 -0.001908
12.26977 11.47347 12.53203 0.002803 0.002915 -0.002418
7.76125 1.05314 10.15196 -0.003474 0.003044 0.004189
4.80623 3.83094 7.92995 0.009782 -0.005684 0.005649
9.75885 5.76105 13.23661 -0.000909 -0.000651 0.002797
6.48559 8.42841 11.34422 0.002292 0.001466 -0.001697
10.93877 2.77276 2.63180 -0.000911 0.002289 0.002369
11.96544 11.27869 5.00328 0.006015 0.006032 0.002184
1.52371 1.26541 4.53777 -0.001609 -0.006734 -0.001426
10.34417 13.32768 10.25455 -0.001235 0.001560 -0.002129
2.26048 3.72595 10.96793 -0.021662 -0.002030 -0.024103
1.23276 1.01277 10.79452 -0.000122 -0.001191 -0.001499
4.68983 4.43361 5.08287 -0.009542 -0.012058 -0.008505
8.16877 7.44237 4.84421 0.003887 0.001631 -0.004841
2.01501 8.09842 9.12074 0.000133 0.000896 0.000762
5.92537 10.59819 9.34985 0.005473 0.011483 0.005231
6.21141 1.45512 3.13839 -0.003873 0.009721 0.014331
10.51622 5.64302 8.96199 -0.009126 -0.003726 0.010273
13.04854 4.90199 5.16439 -0.014050 0.009455 -0.001721
8.77947 10.87575 6.92124 0.001496 0.000259 -0.002417
10.24398 9.70329 2.69614 0.001225 0.005020 -0.032506
1.34637 9.89800 11.84600 0.000902 -0.003518 0.001900
1.04282 5.25630 0.47629 -0.003697 0.006390 0.001771
5.24132 10.34920 2.39923 0.002631 -0.000714 -0.000607
5.39152 11.61935 4.52948 0.003495 0.004491 -0.002566
2.20499 9.22319 6.16620 -0.003796 0.006086 0.000343
2.06743 7.94146 4.03862 0.000239 0.006228 0.001928
6.49430 11.56337 6.68111 -0.000696 0.001050 -0.000589
7.52176 0.08649 7.68032 0.003130 -0.003621 0.001712
3.61651 1.73867 8.46114 0.000978 -0.002924 0.002417
2.58222 13.15882 7.47012 0.003571 0.001716 0.000036
5.37894 6.20150 9.63362 0.004956 -0.001568 0.000526
8.93592 3.30879 11.82359 0.001861 -0.001646 0.008019
10.29603 7.71653 0.77908 -0.001439 -0.001193 0.005898
12.04844 9.44559 0.82155 0.001204 0.005031 0.003867
10.15273 11.47213 10.93435 0.008585 0.002273 -0.002482
8.40501 9.73410 10.86014 0.000027 0.001960 -0.013033
1.26616 11.83851 0.06131 0.003510 -0.001986 0.003262
1.83069 12.52437 2.38262 0.008154 -0.001997 0.000772
11.09869 13.07028 3.20743 0.001195 0.001535 0.001701
10.53597 12.28586 0.93329 0.010205 0.002465 0.006491
1.48785 1.83033 7.56549 -0.004639 -0.005041 0.000477
10.93129 12.22293 7.65766 -0.001681 0.004429 -0.002429
9.80829 1.11295 11.89255 -0.000170 -0.002745 -0.005888
9.16688 1.88630 0.73505 0.008833 -0.002500 -0.011387
13.29222 2.67600 1.66136 -0.005018 -0.001683 -0.005603
0.48901 1.85032 12.83432 -0.001892 0.001230 0.004336
8.98879 4.06198 1.17973 -0.001858 0.000360 0.003069
7.05779 5.23676 2.20004 0.001435 0.002738 -0.000038
8.46461 4.15387 6.11573 -0.000067 0.000421 0.008050
10.38069 2.91772 5.08730 -0.002297 0.001214 -0.008031
7.25306 9.10163 7.18767 -0.005483 -0.000044 -0.001564
3.12856 6.15821 7.13045 -0.002684 0.001343 -0.000079
1.11684 10.14553 9.23987 -0.003742 -0.001657 -0.001649
13.42583 12.14186 9.88527 0.006392 0.002112 -0.002079
3.58667 0.32604 11.49913 -0.002437 -0.002330 -0.002279
4.75106 11.67306 10.99852 -0.004647 -0.000951 0.002788
13.23822 3.36772 11.17074 0.004810 -0.001133 -0.001584
11.51150 3.42623 9.38275 0.000978 -0.002865 0.002931
1.17087 4.99381 6.86257 -0.004991 -0.003672 -0.001042
2.91211 4.39486 8.51520 -0.018742 -0.009519 -0.000848
11.82174 7.29510 3.68333 -0.006614 0.001051 0.001804
9.73728 8.40945 8.19041 -0.005331 0.000724 0.000501
7.78870 10.65061 2.44432 0.000300 0.003237 0.000855
6.36427 12.54780 1.72660 0.003180 0.003155 0.006935
7.86768 1.44341 4.99191 0.002109 -0.013448 -0.003553
9.30292 13.00726 5.71799 0.001979 -0.002342 0.000252
4.01476 2.71859 3.03575 0.001558 0.004867 0.011695
2.83196 3.45800 0.96140 0.005172 0.000864 0.005120
5.86485 1.53169 11.97754 -0.002436 -0.001983 0.000852
7.06717 0.86617 0.61423 0.006662 -0.004861 -0.003849
11.26193 6.62040 10.29556 0.000304 -0.005945 -0.001364
3.74630 2.86912 12.13151 -0.007645 -0.002496 -0.011087
-----------------------------------------------------------------------------------
total drift: -0.042160 -0.044981 0.004968
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4391244026 eV
energy without entropy= -1428.4865095297 energy(sigma->0) = -1428.45491944
d Force = 0.1164241E-03[-0.126E-04, 0.245E-03] d Energy = 0.1119350E-03 0.449E-05
d Force = 0.1310208E+00[ 0.131E+00, 0.131E+00] d Ewald = 0.1310209E+00-0.153E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1456707E-03 (-0.2883989E-02)
number of electron 692.0000059 magnetization
augmentation part 29.5160613 magnetization
free energy = -0.142843927933E+04 energy without entropy= -0.142848665665E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4291986E-04 (-0.5883231E-04)
number of electron 692.0000059 magnetization
augmentation part 29.5160649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
1.0276
free energy = -0.142843932225E+04 energy without entropy= -0.142848670648E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) : 0.3221379E-05 (-0.1712665E-05)
number of electron 692.0000059 magnetization
augmentation part 29.5160649 magnetization
free energy = -0.142843931903E+04 energy without entropy= -0.142848670803E+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 -57.1053 2 -55.1915 3 -55.2092 4 -57.1246 5 -55.0489
6 -55.2574 7 -55.2734 8 -55.1583 9 -57.1949 10 -57.2175
11 -55.3120 12 -54.3943 13 -54.2758 14 -55.8290 15 -54.3334
16 -54.4487 17 -55.6402 18 -54.2201 19 -54.3157 20 -55.3621
21 -54.3721 22 -54.2088 23 -57.3823 24 -55.4915 25 -55.4863
26 -57.4244 27 -55.3891 28 -55.4966 29 -55.4649 30 -55.3129
31 -57.3615 32 -57.4061 33 -55.2768 34 -54.0780 35 -54.0319
36 -55.3932 37 -53.8466 38 -54.1052 39 -55.5356 40 -54.1035
41 -54.2683 42 -55.2145 43 -54.2291 44 -54.0856 45 -57.2662
46 -55.2951 47 -55.3741 48 -57.2585 49 -55.2417 50 -55.4469
51 -55.2183 52 -55.1656 53 -56.9074 54 -57.4559 55 -55.3356
56 -54.1648 57 -54.2530 58 -55.6617 59 -54.1422 60 -54.2352
61 -55.9405 62 -54.3411 63 -54.5190 64 -55.3623 65 -54.6291
66 -54.4773 67 -57.1750 68 -55.3504 69 -55.3518 70 -57.2390
71 -55.1943 72 -55.2960 73 -55.3418 74 -55.2731 75 -57.2841
76 -57.1337 77 -55.2697 78 -54.1351 79 -54.1874 80 -55.7135
81 -54.0962 82 -54.1492 83 -56.4144 84 -54.9883 85 -54.9800
86 -56.0014 87 -55.1447 88 -54.5860 89 -57.8287 90 -55.5577
91 -55.5651 92 -57.6770 93 -55.3724 94 -55.3995 95 -55.3813
96 -55.3609 97 -57.3063 98 -57.2498 99 -55.3982 100 -54.4977
101 -54.3823 102 -55.8133 103 -54.2651 104 -54.4768 105 -55.4070
106 -53.7354 107 -53.8007 108 -53.5983 109 -53.9294 110 -53.9958
111 -70.2289 112 -70.5665 113 -70.8692 114 -70.8264 115 -70.6457
116 -70.5297 117 -70.5515 118 -70.6562 119 -71.1447 120 -70.7552
121 -77.2284 122 -75.8001 123 -75.7703 124 -75.8986 125 -75.9576
126 -76.8232 127 -76.0562 128 -76.1464 129 -76.1064 130 -76.1136
131 -77.2643 132 -76.0435 133 -75.8950 134 -75.4914 135 -75.7199
136 -77.1584 137 -75.8083 138 -75.9761 139 -75.9736 140 -75.8445
141 -77.0748 142 -76.6553 143 -76.4017 144 -76.0210 145 -75.9420
146 -37.9133 147 -38.0645 148 -37.5833 149 -37.5927 150 -37.7149
151 -37.7299 152 -37.4438 153 -37.4653 154 -37.7114 155 -37.6136
156 -38.3670 157 -38.1761 158 -37.2418 159 -37.3750 160 -36.9246
161 -37.2447 162 -37.2967 163 -37.3828 164 -37.5364 165 -37.3963
166 -38.2467 167 -38.0829 168 -37.2041 169 -37.6763 170 -37.3679
171 -37.3973 172 -37.5765 173 -37.6844 174 -37.9957 175 -37.8336
176 -38.1368 177 -38.2277 178 -37.2370 179 -37.6409 180 -37.3307
181 -37.1630 182 -37.8314 183 -38.0653 184 -38.1445 185 -37.7045
186 -38.2898 187 -38.3248 188 -37.6608 189 -37.6968 190 -37.5530
191 -37.7721 192 -36.8296 193 -36.9953 194 -37.2915 195 -37.5309
196 -39.8154 197 -36.7703
E-fermi : -0.3385 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9475 2.00000
2 -22.6430 2.00000
3 -22.6310 2.00000
4 -22.5854 2.00000
5 -22.5846 2.00000
6 -22.5363 2.00000
7 -22.5069 2.00000
8 -22.4893 2.00000
9 -22.4204 2.00000
10 -22.3965 2.00000
11 -22.3555 2.00000
12 -22.3510 2.00000
13 -22.3137 2.00000
14 -22.2471 2.00000
15 -22.1813 2.00000
16 -22.0590 2.00000
17 -22.0454 2.00000
18 -21.9333 2.00000
19 -21.8813 2.00000
20 -21.8472 2.00000
21 -21.8418 2.00000
22 -21.8156 2.00000
23 -21.7577 2.00000
24 -21.6958 2.00000
25 -21.4530 2.00000
26 -20.2367 2.00000
27 -19.9143 2.00000
28 -19.8495 2.00000
29 -19.8316 2.00000
30 -19.7346 2.00000
31 -19.6970 2.00000
32 -19.6862 2.00000
33 -19.6606 2.00000
34 -19.6193 2.00000
35 -19.3393 2.00000
36 -18.1224 2.00000
37 -18.0619 2.00000
38 -17.9325 2.00000
39 -17.8950 2.00000
40 -17.7071 2.00000
41 -17.2408 2.00000
42 -17.0910 2.00000
43 -17.0742 2.00000
44 -16.9304 2.00000
45 -16.8597 2.00000
46 -16.8036 2.00000
47 -16.7251 2.00000
48 -16.6480 2.00000
49 -16.5501 2.00000
50 -16.3518 2.00000
51 -15.9769 2.00000
52 -15.9110 2.00000
53 -15.8182 2.00000
54 -15.7097 2.00000
55 -15.5775 2.00000
56 -15.3217 2.00000
57 -15.2330 2.00000
58 -15.2123 2.00000
59 -15.0335 2.00000
60 -14.9636 2.00000
61 -14.9469 2.00000
62 -14.7377 2.00000
63 -14.7048 2.00000
64 -14.6785 2.00000
65 -14.3797 2.00000
66 -14.2895 2.00000
67 -14.2504 2.00000
68 -14.1815 2.00000
69 -14.1516 2.00000
70 -14.1307 2.00000
71 -14.0419 2.00000
72 -13.9882 2.00000
73 -13.9428 2.00000
74 -13.9308 2.00000
75 -13.8822 2.00000
76 -13.8235 2.00000
77 -13.6663 2.00000
78 -13.5921 2.00000
79 -13.4463 2.00000
80 -13.3340 2.00000
81 -12.9973 2.00000
82 -12.8754 2.00000
83 -12.8417 2.00000
84 -12.7457 2.00000
85 -12.6147 2.00000
86 -12.5244 2.00000
87 -12.5117 2.00000
88 -12.4561 2.00000
89 -12.4023 2.00000
90 -12.2412 2.00000
91 -12.1302 2.00000
92 -11.9583 2.00000
93 -11.9282 2.00000
94 -11.6972 2.00000
95 -11.6675 2.00000
96 -11.5734 2.00000
97 -11.4173 2.00000
98 -11.4040 2.00000
99 -11.2718 2.00000
100 -11.1698 2.00000
101 -11.1277 2.00000
102 -11.0246 2.00000
103 -10.9961 2.00000
104 -10.9529 2.00000
105 -10.9335 2.00000
106 -10.8538 2.00000
107 -10.7918 2.00000
108 -10.6443 2.00000
109 -10.6081 2.00000
110 -10.5239 2.00000
111 -10.4995 2.00000
112 -10.4849 2.00000
113 -10.3750 2.00000
114 -10.3322 2.00000
115 -10.2907 2.00000
116 -10.2275 2.00000
117 -10.2187 2.00000
118 -10.1580 2.00000
119 -10.1354 2.00000
120 -10.0577 2.00000
121 -10.0065 2.00000
122 -9.9611 2.00000
123 -9.8730 2.00000
124 -9.7517 2.00000
125 -9.6660 2.00000
126 -9.5263 2.00000
127 -9.4227 2.00000
128 -9.3716 2.00000
129 -9.2815 2.00000
130 -9.1716 2.00000
131 -9.1313 2.00000
132 -9.0697 2.00000
133 -9.0546 2.00000
134 -8.9961 2.00000
135 -8.9052 2.00000
136 -8.8120 2.00000
137 -8.7717 2.00000
138 -8.7541 2.00000
139 -8.7402 2.00000
140 -8.6593 2.00000
141 -8.6496 2.00000
142 -8.4238 2.00000
143 -8.3573 2.00000
144 -8.3030 2.00000
145 -8.2377 2.00000
146 -8.0950 2.00000
147 -8.0616 2.00000
148 -8.0370 2.00000
149 -7.9682 2.00000
150 -7.8636 2.00000
151 -7.8181 2.00000
152 -7.8019 2.00000
153 -7.7527 2.00000
154 -7.7412 2.00000
155 -7.6708 2.00000
156 -7.6278 2.00000
157 -7.5842 2.00000
158 -7.5281 2.00000
159 -7.4844 2.00000
160 -7.3810 2.00000
161 -7.3436 2.00000
162 -7.2993 2.00000
163 -7.2536 2.00000
164 -7.1690 2.00000
165 -7.1501 2.00000
166 -7.1124 2.00000
167 -7.0961 2.00000
168 -7.0761 2.00000
169 -7.0710 2.00000
170 -7.0578 2.00000
171 -7.0059 2.00000
172 -6.9843 2.00000
173 -6.9710 2.00000
174 -6.9603 2.00000
175 -6.9198 2.00000
176 -6.8880 2.00000
177 -6.8678 2.00000
178 -6.8461 2.00000
179 -6.8094 2.00000
180 -6.7753 2.00000
181 -6.7655 2.00000
182 -6.7497 2.00000
183 -6.6998 2.00000
184 -6.6921 2.00000
185 -6.6418 2.00000
186 -6.6377 2.00000
187 -6.6136 2.00000
188 -6.5898 2.00000
189 -6.5388 2.00000
190 -6.5263 2.00000
191 -6.4729 2.00000
192 -6.4318 2.00000
193 -6.4117 2.00000
194 -6.3889 2.00000
195 -6.3522 2.00000
196 -6.3321 2.00000
197 -6.3285 2.00000
198 -6.3102 2.00000
199 -6.2906 2.00000
200 -6.2459 2.00000
201 -6.2265 2.00000
202 -6.1816 2.00000
203 -6.1478 2.00000
204 -6.1339 2.00000
205 -6.1024 2.00000
206 -6.0780 2.00000
207 -6.0636 2.00000
208 -6.0520 2.00000
209 -6.0053 2.00000
210 -5.9835 2.00000
211 -5.9617 2.00000
212 -5.9485 2.00000
213 -5.9049 2.00000
214 -5.8956 2.00000
215 -5.8712 2.00000
216 -5.8600 2.00000
217 -5.8441 2.00000
218 -5.8190 2.00000
219 -5.8077 2.00000
220 -5.7780 2.00000
221 -5.7514 2.00000
222 -5.7238 2.00000
223 -5.7068 2.00000
224 -5.6632 2.00000
225 -5.6446 2.00000
226 -5.6326 2.00000
227 -5.5915 2.00000
228 -5.5701 2.00000
229 -5.5277 2.00000
230 -5.5039 2.00000
231 -5.4870 2.00000
232 -5.4701 2.00000
233 -5.4648 2.00000
234 -5.4151 2.00000
235 -5.4052 2.00000
236 -5.3519 2.00000
237 -5.3250 2.00000
238 -5.3070 2.00000
239 -5.2772 2.00000
240 -5.2579 2.00000
241 -5.2354 2.00000
242 -5.2077 2.00000
243 -5.1879 2.00000
244 -5.1563 2.00000
245 -5.1339 2.00000
246 -5.1255 2.00000
247 -5.0732 2.00000
248 -5.0543 2.00000
249 -5.0461 2.00000
250 -5.0296 2.00000
251 -5.0095 2.00000
252 -4.9611 2.00000
253 -4.9290 2.00000
254 -4.9170 2.00000
255 -4.8873 2.00000
256 -4.8666 2.00000
257 -4.8024 2.00000
258 -4.7904 2.00000
259 -4.7710 2.00000
260 -4.7364 2.00000
261 -4.7227 2.00000
262 -4.6832 2.00000
263 -4.6458 2.00000
264 -4.5952 2.00000
265 -4.5800 2.00000
266 -4.5139 2.00000
267 -4.4418 2.00000
268 -4.3525 2.00000
269 -4.2885 2.00000
270 -4.2685 2.00000
271 -4.2473 2.00000
272 -4.1011 2.00000
273 -4.0979 2.00000
274 -4.0607 2.00000
275 -4.0349 2.00000
276 -3.9486 2.00000
277 -3.9426 2.00000
278 -3.8201 2.00000
279 -3.7680 2.00000
280 -3.6552 2.00000
281 -3.5597 2.00000
282 -3.5190 2.00000
283 -3.4095 2.00000
284 -3.4006 2.00000
285 -3.3705 2.00000
286 -3.3539 2.00000
287 -3.2135 2.00000
288 -3.0901 2.00000
289 -3.0169 2.00000
290 -2.9393 2.00000
291 -2.8871 2.00000
292 -2.8586 2.00000
293 -2.8283 2.00000
294 -2.8223 2.00000
295 -2.8028 2.00000
296 -2.7675 2.00000
297 -2.7357 2.00000
298 -2.7069 2.00000
299 -2.6980 2.00000
300 -2.6332 2.00000
301 -2.5899 2.00000
302 -2.5796 2.00000
303 -2.5517 2.00000
304 -2.5145 2.00000
305 -2.4675 2.00000
306 -2.4456 2.00000
307 -2.4247 2.00000
308 -2.3395 2.00000
309 -2.3270 2.00000
310 -2.3255 2.00000
311 -2.3065 2.00000
312 -2.2736 2.00000
313 -2.2540 2.00000
314 -2.2382 2.00000
315 -2.1889 2.00000
316 -2.1722 2.00000
317 -2.1377 2.00000
318 -2.0267 2.00000
319 -1.9426 2.00000
320 -1.8928 2.00000
321 -1.8504 2.00000
322 -1.8173 2.00000
323 -1.8019 2.00000
324 -1.7677 2.00000
325 -1.7586 2.00000
326 -1.7454 2.00000
327 -1.7298 2.00000
328 -1.6974 2.00000
329 -1.6405 2.00000
330 -1.5998 2.00000
331 -1.5933 2.00000
332 -1.5171 2.00000
333 -1.5036 2.00000
334 -1.4541 2.00000
335 -1.4445 2.00000
336 -1.4237 2.00000
337 -1.4020 2.00000
338 -1.3636 2.00000
339 -1.3451 2.00000
340 -1.2728 2.00000
341 -1.1609 2.00000
342 -0.8494 2.00181
343 -0.6764 2.03800
344 -0.6030 2.06835
345 -0.4994 1.98253
346 -0.4755 1.90932
347 0.5352 -0.00000
348 0.6340 -0.00000
349 0.8308 -0.00000
350 0.8919 -0.00000
351 1.0699 -0.00000
352 1.1957 -0.00000
353 1.6525 -0.00000
354 1.6713 -0.00000
355 1.8203 -0.00000
356 1.8436 -0.00000
357 1.8961 -0.00000
358 1.9584 -0.00000
359 1.9748 -0.00000
360 2.1606 -0.00000
361 2.2229 -0.00000
362 2.7307 -0.00000
363 2.9677 -0.00000
364 3.0665 -0.00000
365 3.0768 -0.00000
366 3.1292 -0.00000
367 3.2170 -0.00000
368 3.2414 -0.00000
369 3.2757 -0.00000
370 3.3553 -0.00000
371 3.3672 -0.00000
372 3.4126 -0.00000
373 3.4372 -0.00000
374 3.5259 -0.00000
375 3.5987 -0.00000
376 3.6040 -0.00000
377 3.6443 -0.00000
378 3.6731 -0.00000
379 3.7453 -0.00000
380 3.8349 -0.00000
381 3.8683 -0.00000
382 4.0507 -0.00000
383 4.1228 -0.00000
384 4.2307 -0.00000
385 4.4568 -0.00000
386 4.6133 -0.00000
387 4.6436 -0.00000
388 4.6744 -0.00000
389 4.7048 -0.00000
390 4.7241 -0.00000
391 4.7822 -0.00000
392 4.8092 -0.00000
393 4.8525 -0.00000
394 4.8776 -0.00000
395 4.9249 -0.00000
396 4.9948 0.00000
397 5.0149 0.00000
398 5.0388 0.00000
399 5.0613 0.00000
400 5.0862 0.00000
401 5.1090 0.00000
402 5.1515 0.00000
403 5.1609 0.00000
404 5.1908 0.00000
405 5.2793 0.00000
406 5.3090 0.00000
407 5.4386 0.00000
408 5.4854 0.00000
409 5.5350 0.00000
410 5.5974 0.00000
411 5.6730 0.00000
412 5.7412 0.00000
413 5.7759 0.00000
414 5.8690 0.00000
415 5.9488 0.00000
416 6.0189 0.00000
417 6.0588 0.00000
418 6.1561 0.00000
419 6.2118 0.00000
420 6.2447 0.00000
421 6.2829 0.00000
422 6.3415 0.00000
423 6.3864 0.00000
424 6.4270 0.00000
425 6.4413 0.00000
426 6.4997 0.00000
427 6.5821 0.00000
428 6.6332 0.00000
429 6.6603 0.00000
430 6.7401 0.00000
431 6.7649 0.00000
432 6.7890 0.00000
433 6.7995 0.00000
434 6.8526 0.00000
435 6.8668 0.00000
436 6.9172 0.00000
437 6.9465 0.00000
438 6.9819 0.00000
439 7.0018 0.00000
440 7.0553 0.00000
441 7.0736 0.00000
442 7.0965 0.00000
443 7.1452 0.00000
444 7.2024 0.00000
445 7.2117 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.450 -0.026 -0.316 -0.105 -0.003 -0.070
-4.358 2.233 0.285 0.049 0.242 0.067 0.002 0.046
-0.450 0.285 1.883 -0.203 0.248 0.203 -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 904.81754 904.81754 904.81754
Ewald -3833.45435 6.67162 -3040.31268 -203.17769 2225.86610 1106.66704
Hartree 5967.65819 9591.92134 6474.72975 -328.77117 1132.06906 203.70003
E(xc) -2772.81610 -2774.81099 -2772.59373 1.01584 5.73949 4.84839
Local -10771.60282-18330.87881-12131.98010 559.46836 -3287.73590 -1231.05393
n-local -1260.29397 -1259.01104 -1258.29851 -8.16608 -0.08048 -5.06759
augment 137.00238 139.34569 140.77457 -0.38715 2.31382 0.21247
Kinetic 11609.99046 11707.93847 11666.33822 -18.59718 -79.19043 -75.13504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6986669 -14.0061802 -16.5249228 1.3849270 -1.0183402 4.1713678
in kB -12.3175366 -9.2264138 -10.8856071 0.9123051 -0.6708202 2.7478417
external PRESSURE = -10.8098525 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.904E+01 0.548E+01 0.603E+02 -.849E-12 0.220E-12 -.828E-12 -.912E+01 -.553E+01 -.603E+02 0.242E-01 0.221E-02 0.411E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58989 5.98024 11.81832 -0.004173 0.005830 -0.005425
0.29043 6.67636 12.40863 -0.007460 -0.009030 0.002289
0.37798 7.94900 11.82671 0.005507 -0.000256 0.005657
12.76652 8.06426 10.79898 -0.013789 -0.001747 -0.007012
1.30528 8.89112 12.25587 0.002941 -0.003843 -0.000764
2.12330 8.47522 13.29936 0.007068 0.001263 0.000916
2.04950 7.19298 0.45926 0.004267 -0.004980 0.002125
1.13649 6.24191 0.01996 0.008682 -0.002268 0.013231
2.90613 7.16284 1.67213 -0.004747 -0.001589 0.006559
3.02518 9.30457 0.72988 0.003482 0.003764 0.006275
3.66571 9.06159 3.09613 -0.005536 -0.008030 -0.006077
4.60068 10.08437 3.23751 0.007118 0.006947 0.003735
4.68069 10.80115 4.43230 -0.003676 -0.007829 0.000966
3.81971 10.47251 5.47733 0.001912 0.002603 -0.008949
2.88725 9.43593 5.34272 -0.001162 0.003048 0.006651
2.81006 8.73058 4.15597 0.003211 0.010807 0.013820
4.46480 12.27528 6.99192 -0.003456 -0.003261 -0.003792
5.85314 12.37271 7.02293 0.008552 -0.000791 0.000965
6.43822 0.03187 7.59153 0.002148 0.003114 0.002669
5.63073 1.04419 8.11150 -0.004678 -0.005617 0.004675
4.23776 0.95260 8.03828 -0.003473 0.006728 0.005261
3.65992 13.30050 7.47499 0.004976 0.003401 -0.000520
7.18466 2.06931 9.80523 0.004820 0.004023 0.013092
7.30311 3.43975 10.37420 -0.006126 -0.007703 -0.004231
6.34590 4.25282 9.75939 0.001581 0.003835 0.001210
5.66234 3.45538 8.72002 -0.003118 0.012639 -0.002540
6.13845 5.58315 10.10947 -0.000211 -0.004190 -0.002473
7.00783 6.06593 11.07854 0.002384 0.011088 0.002179
7.98634 5.26134 11.66804 0.002290 0.003602 0.010239
8.15865 3.91659 11.36074 -0.002267 0.012641 0.004259
8.83838 6.11838 12.51922 0.001995 0.004688 0.000149
7.19869 7.45987 11.55920 -0.001000 -0.001921 -0.003010
9.26390 8.57409 12.48710 0.005581 -0.006069 -0.002041
10.27348 8.51917 0.05006 0.008202 0.013442 0.001770
11.26853 9.48681 0.06280 -0.004270 0.001397 0.000050
11.23726 10.53237 12.54726 0.009642 0.002173 0.000995
10.19798 10.63078 11.62248 0.000759 -0.003799 0.000658
9.21212 9.64992 11.58663 0.013626 0.011319 -0.003663
12.60036 11.97267 0.38221 0.006807 0.002962 0.007026
0.46980 12.09932 0.75765 -0.005578 -0.002667 -0.000125
0.78911 12.49429 2.06270 -0.003342 -0.002000 -0.002871
13.22954 12.79516 2.95414 0.006475 0.001837 -0.010806
11.89556 12.77641 2.52434 -0.006333 -0.001219 -0.002103
11.57582 12.35191 1.25157 0.001002 -0.002755 0.000118
12.57348 12.31284 5.24527 -0.009426 -0.007897 -0.002549
12.62081 13.03065 6.52369 0.000366 0.004667 0.011271
0.20452 0.47969 6.46020 0.002780 -0.001283 0.005202
0.69300 0.52932 5.03798 0.003283 0.001590 0.004229
0.62206 1.17040 7.59455 -0.001111 0.002044 0.005411
13.31985 0.96808 8.74148 0.008333 0.007319 -0.008847
12.15455 0.20677 8.71434 0.003121 0.000247 -0.005340
11.79307 12.89222 7.62630 -0.004991 -0.005242 -0.009276
11.45627 0.31537 10.00679 0.000349 0.004859 0.010015
0.04815 1.49451 10.15558 0.010106 -0.000256 -0.002443
11.92517 1.47416 12.16802 -0.006358 -0.003739 -0.000280
10.57617 1.48519 12.56795 -0.008881 -0.003702 -0.001665
10.21391 1.92767 0.43510 -0.002910 0.004003 0.005524
11.18726 2.39371 1.32041 0.001036 -0.003934 -0.011643
12.53218 2.35934 0.94476 -0.006806 0.009162 0.020486
12.90227 1.89076 13.09120 0.006875 0.000355 -0.000227
9.78779 3.38882 3.07011 0.008341 -0.005538 -0.006168
8.84632 4.02773 2.25640 -0.000041 -0.002735 -0.020086
7.77104 4.70720 2.83339 0.000434 -0.000236 -0.008478
7.62843 4.75350 4.21763 -0.002449 0.001596 0.000986
8.56637 4.10046 5.02952 0.010498 -0.005985 -0.005390
9.63605 3.41681 4.46462 -0.008395 0.002486 -0.004665
5.38915 5.38243 5.36938 0.003402 0.011191 0.004385
5.11566 6.52320 6.31650 -0.000479 0.000493 -0.004407
6.22634 7.37586 6.30749 0.000763 0.002939 0.001338
7.16969 6.88660 5.28021 -0.008735 0.011285 0.008610
6.37712 8.45279 7.17761 -0.004142 -0.009413 -0.010457
5.30906 8.65851 8.03821 -0.002517 -0.005315 -0.001920
4.15390 7.87511 7.99776 -0.002604 -0.000601 0.001613
4.02440 6.77448 7.14825 0.002002 0.000584 -0.005326
3.15399 8.49825 8.90953 -0.001649 -0.008149 -0.003770
5.11312 9.75679 9.01290 -0.003189 -0.007130 -0.005272
3.05302 10.78877 9.97780 -0.001318 -0.001077 0.005399
1.69127 10.94595 9.69880 -0.004181 -0.001518 -0.000454
1.02405 12.11642 10.04764 -0.001180 0.006393 0.003724
1.72990 13.19350 10.59118 -0.005572 0.005360 0.002384
3.05797 12.99494 10.98289 -0.005676 0.000385 0.003216
3.71259 11.79589 10.70311 -0.000349 0.001113 0.005491
1.49491 3.64610 10.00006 0.022712 -0.012602 0.027313
0.09582 3.06806 10.15983 0.002775 0.011164 0.008674
12.56761 3.59116 9.17453 0.000679 -0.005814 0.007406
12.96328 4.29770 8.09073 -0.005359 0.008851 -0.008283
0.90053 4.52078 7.80676 0.002566 -0.006218 -0.010045
1.85929 4.18019 8.69761 0.018954 0.006722 -0.016126
11.07093 5.85547 7.88515 0.008399 -0.000673 -0.007757
10.86624 6.98682 6.97682 -0.007627 -0.003175 0.005733
11.51069 6.70744 5.76293 0.004295 -0.012842 0.002886
12.29708 5.46146 5.94361 0.004017 -0.008279 0.000237
11.38723 7.53914 4.65327 -0.007385 0.011673 -0.010395
10.62992 8.68492 4.87573 0.003221 -0.002920 -0.004536
10.10848 9.01124 6.12972 -0.002060 0.008500 -0.006874
10.18520 8.16895 7.22603 0.001797 -0.006018 0.003823
9.33453 10.26196 6.01286 -0.003042 -0.011687 0.008724
10.10024 9.67600 3.90321 0.002597 -0.002836 0.021463
8.61655 11.70259 4.13637 -0.004967 0.014547 0.001547
7.81589 11.59049 2.99564 0.011391 -0.013124 0.007746
7.02316 12.66253 2.58638 -0.003143 0.000599 -0.005275
7.03437 0.37996 3.33109 -0.007509 0.011635 -0.001933
7.87723 0.50523 4.44051 0.005252 -0.000218 0.003444
8.66913 12.91388 4.83845 0.009452 -0.012908 0.006065
5.58500 1.73802 1.93783 0.007021 -0.006264 0.006125
4.39761 2.46689 2.04628 0.005641 0.000330 0.007341
3.75040 2.87398 0.88272 0.005660 -0.006305 -0.009648
4.26900 2.54696 13.02945 -0.007873 0.005710 0.020200
5.45222 1.81406 12.94625 -0.001235 -0.002839 -0.020706
6.13091 1.41655 0.69347 -0.007954 0.003654 0.007757
12.04824 6.87244 10.90268 -0.000385 -0.005729 0.003167
3.41051 8.48044 1.82366 -0.006396 -0.010708 -0.014149
6.19489 2.15619 8.79153 -0.002465 -0.007662 -0.000202
8.40004 7.45485 12.31174 -0.005753 -0.004616 -0.005427
13.40948 13.00803 4.35199 0.001444 -0.002181 0.004205
12.28231 1.05612 10.85293 -0.008520 -0.004033 -0.016230
6.69942 5.63575 4.86026 -0.000121 -0.007738 0.001093
3.75652 9.66333 9.44892 -0.005685 0.000864 0.004132
12.04061 5.02376 7.28776 -0.006439 0.008107 -0.015006
9.31159 10.58306 4.65254 -0.010487 0.016651 -0.007855
3.77924 11.10328 6.69525 -0.006245 -0.000359 0.014094
12.16280 4.86015 12.06756 -0.002115 -0.010479 0.005498
12.52543 8.96602 10.00864 0.006535 -0.004965 0.001836
3.10582 6.23499 2.44120 -0.002169 0.008169 -0.002379
3.33500 10.47680 0.58661 -0.002607 -0.010395 -0.002925
12.27004 11.47372 12.53207 0.000503 -0.001460 -0.011465
7.76120 1.05318 10.15238 -0.002588 0.000837 0.005039
4.80659 3.83097 7.92992 0.008132 -0.005384 0.003708
9.75867 5.76125 13.23699 -0.002216 0.001058 0.001757
6.48554 8.42860 11.34424 0.002241 0.002973 -0.001507
10.93866 2.77265 2.63161 -0.001114 0.003390 0.009055
11.96547 11.27877 5.00313 0.004084 0.002951 0.002240
1.52389 1.26518 4.53761 0.002497 -0.003068 -0.002357
10.34417 13.32782 10.25432 -0.000395 0.001658 -0.003425
2.26063 3.72603 10.96762 -0.015996 -0.000467 -0.018248
1.23277 1.01274 10.79443 -0.000443 0.001900 -0.000972
4.68950 4.43364 5.08266 -0.005178 -0.006894 -0.006914
8.16854 7.44245 4.84417 -0.000206 -0.000856 -0.002970
2.01479 8.09845 9.12085 -0.001645 -0.000386 0.000751
5.92514 10.59820 9.34993 0.002811 0.006981 0.002860
6.21161 1.45519 3.13852 -0.004651 0.009014 0.009037
10.51629 5.64303 8.96207 -0.006288 -0.003240 0.004610
13.04829 4.90193 5.16417 -0.011289 0.007180 -0.003648
8.77946 10.87562 6.92135 0.002085 0.000785 -0.003576
10.24400 9.70345 2.69618 -0.000285 0.005121 -0.018759
1.34649 9.89773 11.84589 0.000466 -0.006048 0.002560
1.04270 5.25624 0.47655 -0.003888 0.004106 0.003021
5.24130 10.34900 2.39928 0.005181 0.000550 -0.003079
5.39159 11.61921 4.52948 0.003474 0.004221 -0.003012
2.20483 9.22349 6.16620 -0.003031 0.005798 -0.001148
2.06731 7.94174 4.03872 0.000258 0.005967 0.001111
6.49429 11.56339 6.68117 0.000068 0.000632 -0.000663
7.52175 0.08641 7.68062 0.004537 -0.003529 0.001503
3.61660 1.73863 8.46139 0.001529 -0.002852 0.002184
2.58228 13.15897 7.47016 0.004056 0.001729 0.000090
5.37920 6.20162 9.63361 0.002074 0.000494 -0.001164
8.93580 3.30885 11.82398 0.001943 -0.001131 0.008259
10.29601 7.71696 0.77904 -0.001151 -0.001617 0.006825
12.04839 9.44593 0.82153 0.000760 0.004741 0.003684
10.15313 11.47206 10.93379 0.008676 -0.000379 -0.000131
8.40537 9.73411 10.85974 0.001583 0.001623 -0.011735
1.26641 11.83842 0.06131 0.003945 -0.002251 0.001971
1.83100 12.52424 2.38271 0.004702 -0.002423 -0.001101
11.09894 13.07026 3.20730 0.000306 0.001532 0.001252
10.53641 12.28598 0.93315 0.006833 0.002016 0.004816
1.48795 1.83027 7.56544 -0.005015 -0.005527 0.000495
10.93118 12.22302 7.65750 0.002034 0.007156 -0.002491
9.80830 1.11290 11.89249 -0.000877 -0.002823 -0.005666
9.16708 1.88614 0.73501 0.004802 -0.002511 -0.009891
13.29217 2.67576 1.66135 -0.004538 -0.001097 -0.004610
0.48903 1.85040 12.83426 -0.002164 0.001122 0.004514
8.98882 4.06199 1.17973 -0.002115 0.000447 0.004171
7.05790 5.23686 2.19997 0.001890 0.002304 0.000423
8.46445 4.15402 6.11566 0.000883 -0.000236 0.007861
10.38042 2.91781 5.08733 -0.001927 0.001092 -0.008501
7.25270 9.10155 7.18764 -0.002855 0.001639 -0.001791
3.12823 6.15833 7.13050 -0.002422 0.001336 -0.000218
1.11665 10.14552 9.23989 -0.003286 -0.000261 -0.001026
13.42582 12.14203 9.88518 0.006243 0.002579 -0.001895
3.58659 0.32591 11.49933 -0.001775 -0.001207 -0.001587
4.75087 11.67283 10.99882 -0.004340 -0.000550 0.002905
13.23840 3.36772 11.17065 0.004178 -0.001100 -0.002015
11.51145 3.42625 9.38278 0.002605 -0.001512 0.001396
1.17071 4.99340 6.86217 -0.002524 -0.002172 -0.003882
2.91203 4.39456 8.51478 -0.015847 -0.008985 -0.001440
11.82169 7.29492 3.68326 -0.006466 0.001662 0.000330
9.73701 8.40942 8.19036 -0.004563 0.000380 0.000175
7.78862 10.65071 2.44469 0.000515 0.000080 -0.001154
6.36437 12.54778 1.72690 0.000489 0.003278 0.003444
7.86777 1.44338 4.99197 0.001540 -0.010767 -0.002797
9.30287 13.00729 5.71816 0.002448 -0.002356 0.000332
4.01505 2.71889 3.03601 0.000800 0.005469 0.011283
2.83209 3.45795 0.96163 0.003103 0.002349 0.003720
5.86451 1.53152 11.97763 -0.000440 -0.003242 -0.003945
7.06710 0.86613 0.61419 0.005935 -0.004336 -0.003795
11.26191 6.62004 10.29556 0.003835 -0.005190 0.001317
3.74612 2.86891 12.13169 -0.008772 -0.001787 -0.012635
-----------------------------------------------------------------------------------
total drift: -0.046250 -0.052326 0.007473
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4393190274 eV
energy without entropy= -1428.4867080264 energy(sigma->0) = -1428.45511536
d Force = 0.1955211E-03[ 0.166E-03, 0.225E-03] d Energy = 0.1946249E-03 0.896E-06
d Force = 0.1503434E+00[ 0.150E+00, 0.150E+00] d Ewald = 0.1503433E+00 0.168E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000195 1 .order -0.000196 -0.000225 -0.000166
(g-gl).g = 0.179E-02 g.g = 0.159E-02 gl.gl = 0.131E-02
g(Force) = 0.159E-02 g(Stress)= 0.000E+00 ortho =-0.405E-04
gamma = 1.35913
trial = 0.14657
opt step = 0.56021 (harmonic = 0.56021) maximal distance =0.00169211
next E = -1428.439554 (d E = -0.00043)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1459135E-03 (-0.2317213E-01)
number of electron 692.0000061 magnetization
augmentation part 29.5165548 magnetization
free energy = -0.142843917634E+04 energy without entropy= -0.142848665299E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.3735072E-03 (-0.4871681E-03)
number of electron 692.0000061 magnetization
augmentation part 29.5165309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
0.9513
free energy = -0.142843954984E+04 energy without entropy= -0.142848699000E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.3013084E-04 (-0.1361084E-04)
number of electron 692.0000061 magnetization
augmentation part 29.5164931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
0.9505 1.9809
free energy = -0.142843951971E+04 energy without entropy= -0.142848700284E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.3944515E-06 (-0.8028188E-05)
number of electron 692.0000061 magnetization
augmentation part 29.5164931 magnetization
free energy = -0.142843952011E+04 energy without entropy= -0.142848689685E+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 -57.1037 2 -55.1913 3 -55.2095 4 -57.1247 5 -55.0493
6 -55.2578 7 -55.2732 8 -55.1572 9 -57.1952 10 -57.2179
11 -55.3108 12 -54.3931 13 -54.2749 14 -55.8281 15 -54.3328
16 -54.4475 17 -55.6399 18 -54.2199 19 -54.3151 20 -55.3619
21 -54.3721 22 -54.2089 23 -57.3820 24 -55.4913 25 -55.4859
26 -57.4254 27 -55.3885 28 -55.4965 29 -55.4649 30 -55.3126
31 -57.3614 32 -57.4072 33 -55.2772 34 -54.0779 35 -54.0325
36 -55.3951 37 -53.8477 38 -54.1059 39 -55.5357 40 -54.1024
41 -54.2680 42 -55.2144 43 -54.2289 44 -54.0846 45 -57.2660
46 -55.2956 47 -55.3744 48 -57.2581 49 -55.2414 50 -55.4467
51 -55.2186 52 -55.1661 53 -56.9071 54 -57.4566 55 -55.3362
56 -54.1647 57 -54.2518 58 -55.6620 59 -54.1418 60 -54.2357
61 -55.9412 62 -54.3410 63 -54.5191 64 -55.3628 65 -54.6294
66 -54.4779 67 -57.1763 68 -55.3511 69 -55.3522 70 -57.2400
71 -55.1945 72 -55.2965 73 -55.3420 74 -55.2729 75 -57.2836
76 -57.1337 77 -55.2694 78 -54.1352 79 -54.1869 80 -55.7135
81 -54.0955 82 -54.1490 83 -56.4152 84 -54.9879 85 -54.9803
86 -56.0018 87 -55.1446 88 -54.5856 89 -57.8299 90 -55.5591
91 -55.5657 92 -57.6777 93 -55.3735 94 -55.4005 95 -55.3821
96 -55.3622 97 -57.3062 98 -57.2492 99 -55.3968 100 -54.4966
101 -54.3806 102 -55.8103 103 -54.2632 104 -54.4758 105 -55.4046
106 -53.7345 107 -53.7997 108 -53.5965 109 -53.9282 110 -53.9950
111 -70.2274 112 -70.5654 113 -70.8691 114 -70.8271 115 -70.6440
116 -70.5296 117 -70.5537 118 -70.6554 119 -71.1459 120 -70.7565
121 -77.2289 122 -75.7968 123 -75.7720 124 -75.8998 125 -75.9590
126 -76.8243 127 -76.0560 128 -76.1494 129 -76.1060 130 -76.1136
131 -77.2669 132 -76.0448 133 -75.8948 134 -75.4916 135 -75.7233
136 -77.1599 137 -75.8068 138 -75.9769 139 -75.9726 140 -75.8436
141 -77.0688 142 -76.6549 143 -76.4032 144 -76.0203 145 -75.9380
146 -37.9123 147 -38.0656 148 -37.5860 149 -37.5914 150 -37.7138
151 -37.7293 152 -37.4445 153 -37.4658 154 -37.7116 155 -37.6138
156 -38.3694 157 -38.1759 158 -37.2425 159 -37.3741 160 -36.9221
161 -37.2440 162 -37.2963 163 -37.3794 164 -37.5372 165 -37.3985
166 -38.2460 167 -38.0809 168 -37.2042 169 -37.6786 170 -37.3685
171 -37.3978 172 -37.5755 173 -37.6836 174 -37.9963 175 -37.8334
176 -38.1390 177 -38.2274 178 -37.2360 179 -37.6411 180 -37.3315
181 -37.1629 182 -37.8303 183 -38.0641 184 -38.1477 185 -37.7066
186 -38.2910 187 -38.3247 188 -37.6637 189 -37.6999 190 -37.5547
191 -37.7726 192 -36.8293 193 -36.9956 194 -37.2954 195 -37.5290
196 -39.8101 197 -36.7710
E-fermi : -0.3384 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9464 2.00000
2 -22.6455 2.00000
3 -22.6305 2.00000
4 -22.5891 2.00000
5 -22.5864 2.00000
6 -22.5359 2.00000
7 -22.4998 2.00000
8 -22.4874 2.00000
9 -22.4215 2.00000
10 -22.3970 2.00000
11 -22.3548 2.00000
12 -22.3519 2.00000
13 -22.3124 2.00000
14 -22.2526 2.00000
15 -22.1798 2.00000
16 -22.0610 2.00000
17 -22.0451 2.00000
18 -21.9274 2.00000
19 -21.8834 2.00000
20 -21.8505 2.00000
21 -21.8399 2.00000
22 -21.8119 2.00000
23 -21.7575 2.00000
24 -21.6946 2.00000
25 -21.4600 2.00000
26 -20.2381 2.00000
27 -19.9144 2.00000
28 -19.8499 2.00000
29 -19.8322 2.00000
30 -19.7333 2.00000
31 -19.6953 2.00000
32 -19.6859 2.00000
33 -19.6603 2.00000
34 -19.6180 2.00000
35 -19.3371 2.00000
36 -18.1225 2.00000
37 -18.0615 2.00000
38 -17.9330 2.00000
39 -17.8960 2.00000
40 -17.7070 2.00000
41 -17.2410 2.00000
42 -17.0919 2.00000
43 -17.0745 2.00000
44 -16.9306 2.00000
45 -16.8601 2.00000
46 -16.8037 2.00000
47 -16.7254 2.00000
48 -16.6487 2.00000
49 -16.5509 2.00000
50 -16.3506 2.00000
51 -15.9774 2.00000
52 -15.9109 2.00000
53 -15.8185 2.00000
54 -15.7101 2.00000
55 -15.5766 2.00000
56 -15.3222 2.00000
57 -15.2321 2.00000
58 -15.2121 2.00000
59 -15.0347 2.00000
60 -14.9643 2.00000
61 -14.9475 2.00000
62 -14.7382 2.00000
63 -14.7053 2.00000
64 -14.6789 2.00000
65 -14.3797 2.00000
66 -14.2898 2.00000
67 -14.2504 2.00000
68 -14.1822 2.00000
69 -14.1518 2.00000
70 -14.1306 2.00000
71 -14.0421 2.00000
72 -13.9884 2.00000
73 -13.9428 2.00000
74 -13.9306 2.00000
75 -13.8827 2.00000
76 -13.8241 2.00000
77 -13.6666 2.00000
78 -13.5904 2.00000
79 -13.4465 2.00000
80 -13.3340 2.00000
81 -12.9982 2.00000
82 -12.8755 2.00000
83 -12.8414 2.00000
84 -12.7440 2.00000
85 -12.6147 2.00000
86 -12.5240 2.00000
87 -12.5114 2.00000
88 -12.4564 2.00000
89 -12.4028 2.00000
90 -12.2418 2.00000
91 -12.1306 2.00000
92 -11.9582 2.00000
93 -11.9279 2.00000
94 -11.6959 2.00000
95 -11.6673 2.00000
96 -11.5739 2.00000
97 -11.4177 2.00000
98 -11.4042 2.00000
99 -11.2717 2.00000
100 -11.1697 2.00000
101 -11.1279 2.00000
102 -11.0255 2.00000
103 -10.9967 2.00000
104 -10.9535 2.00000
105 -10.9330 2.00000
106 -10.8537 2.00000
107 -10.7924 2.00000
108 -10.6450 2.00000
109 -10.6081 2.00000
110 -10.5242 2.00000
111 -10.4995 2.00000
112 -10.4853 2.00000
113 -10.3752 2.00000
114 -10.3323 2.00000
115 -10.2902 2.00000
116 -10.2277 2.00000
117 -10.2185 2.00000
118 -10.1580 2.00000
119 -10.1355 2.00000
120 -10.0571 2.00000
121 -10.0066 2.00000
122 -9.9615 2.00000
123 -9.8730 2.00000
124 -9.7514 2.00000
125 -9.6662 2.00000
126 -9.5264 2.00000
127 -9.4230 2.00000
128 -9.3720 2.00000
129 -9.2820 2.00000
130 -9.1721 2.00000
131 -9.1317 2.00000
132 -9.0708 2.00000
133 -9.0545 2.00000
134 -8.9968 2.00000
135 -8.9049 2.00000
136 -8.8124 2.00000
137 -8.7717 2.00000
138 -8.7540 2.00000
139 -8.7413 2.00000
140 -8.6589 2.00000
141 -8.6492 2.00000
142 -8.4239 2.00000
143 -8.3576 2.00000
144 -8.3031 2.00000
145 -8.2376 2.00000
146 -8.0951 2.00000
147 -8.0616 2.00000
148 -8.0363 2.00000
149 -7.9683 2.00000
150 -7.8638 2.00000
151 -7.8182 2.00000
152 -7.8019 2.00000
153 -7.7529 2.00000
154 -7.7416 2.00000
155 -7.6710 2.00000
156 -7.6276 2.00000
157 -7.5843 2.00000
158 -7.5281 2.00000
159 -7.4848 2.00000
160 -7.3810 2.00000
161 -7.3430 2.00000
162 -7.2994 2.00000
163 -7.2542 2.00000
164 -7.1693 2.00000
165 -7.1506 2.00000
166 -7.1128 2.00000
167 -7.0959 2.00000
168 -7.0766 2.00000
169 -7.0714 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 904.81754 904.81754 904.81754
Ewald -3834.92531 3.83686 -3036.43167 -203.45950 2226.30989 1106.89857
Hartree 5966.82634 9590.29492 6476.79543 -328.92108 1132.19886 203.92473
E(xc) -2772.83425 -2774.83063 -2772.59905 1.01607 5.74077 4.84839
Local -10769.39179-18326.59065-12137.62598 559.85008 -3288.22206 -1231.54519
n-local -1260.31192 -1259.03234 -1258.32995 -8.15674 -0.07401 -5.08121
augment 137.00316 139.34970 140.76713 -0.38683 2.31308 0.21261
Kinetic 11610.16767 11708.13393 11666.20137 -18.58434 -79.26310 -75.05599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6485516 -14.0206649 -16.4051722 1.3576761 -0.9965637 4.2019081
in kB -12.2845237 -9.2359554 -10.8067227 0.8943539 -0.6564752 2.7679597
external PRESSURE = -10.7757339 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.405E+02 -.251E+02 -.939E+01 0.453E+02 0.287E+02 0.949E+01 -.474E+01 -.359E+01 -.103E+00 -.157E-03 0.403E-03 -.396E-03
0.555E+02 0.317E+02 0.181E+02 -.604E+02 -.351E+02 -.182E+02 0.486E+01 0.337E+01 0.101E+00 0.347E-03 0.181E-04 -.421E-03
0.414E+02 0.309E+02 0.391E+02 -.447E+02 -.353E+02 -.416E+02 0.322E+01 0.444E+01 0.244E+01 0.728E-03 -.197E-03 -.282E-03
0.476E+02 0.295E+02 0.121E+02 -.535E+02 -.295E+02 -.129E+02 0.589E+01 0.221E-01 0.843E+00 0.612E-03 -.578E-04 -.408E-03
-.456E+02 -.329E+02 -.474E+02 0.484E+02 0.372E+02 0.502E+02 -.282E+01 -.427E+01 -.280E+01 0.312E-03 0.501E-03 0.312E-03
-.681E+02 -.690E+01 -.523E+02 0.739E+02 0.621E+01 0.539E+02 -.575E+01 0.692E+00 -.157E+01 -.677E-05 0.421E-03 0.294E-03
0.598E+01 -.261E+02 -.577E+02 -.767E+01 0.278E+02 0.628E+02 0.169E+01 -.165E+01 -.518E+01 0.452E-03 0.898E-03 0.144E-03
0.731E+02 0.117E+02 -.376E+00 -.788E+02 -.125E+02 0.153E+01 0.573E+01 0.794E+00 -.116E+01 0.105E-03 0.654E-04 -.523E-03
-.338E+02 -.267E+02 0.653E+02 0.353E+02 0.292E+02 -.705E+02 -.151E+01 -.246E+01 0.518E+01 0.237E-03 -.570E-03 0.590E-04
-.411E+02 -.183E+02 0.144E+02 0.468E+02 0.194E+02 -.154E+02 -.576E+01 -.110E+01 0.101E+01 -.489E-03 -.206E-03 -.177E-04
-.406E+02 0.211E+02 0.631E+02 0.429E+02 -.224E+02 -.683E+02 -.233E+01 0.133E+01 0.525E+01 0.141E-03 -.510E-03 0.197E-03
0.243E+02 -.176E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.239E+01 -.136E+01 -.523E+01 -.584E-03 0.116E-03 -.902E-04
0.227E+02 0.496E+02 0.547E+02 -.228E+02 -.547E+02 -.577E+02 0.872E-01 0.505E+01 0.299E+01 -.681E-03 0.671E-03 0.776E-03
0.381E+02 0.215E+02 0.611E+02 -.416E+02 -.222E+02 -.657E+02 0.355E+01 0.631E+00 0.462E+01 -.796E-04 0.132E-02 0.107E-02
-.475E+00 -.457E+02 -.371E+02 0.394E+00 0.507E+02 0.400E+02 0.822E-01 -.507E+01 -.294E+01 -.106E-02 -.732E-03 -.139E-02
-.279E+02 -.334E+02 -.465E+02 0.312E+02 0.338E+02 0.513E+02 -.335E+01 -.490E+00 -.476E+01 -.954E-03 -.280E-03 -.699E-03
0.376E+02 -.157E+02 -.443E+02 -.397E+02 0.171E+02 0.496E+02 0.206E+01 -.139E+01 -.536E+01 0.128E-02 -.552E-03 -.576E-03
0.438E+02 -.293E+02 -.179E+02 -.487E+02 0.324E+02 0.183E+02 0.483E+01 -.310E+01 -.445E+00 0.984E-03 -.134E-03 -.145E-03
-.142E+02 0.263E+02 0.247E+02 0.164E+02 -.278E+02 -.298E+02 -.219E+01 0.154E+01 0.509E+01 -.547E-03 0.417E-03 0.590E-03
-.399E+02 0.360E+02 0.208E+02 0.449E+02 -.390E+02 -.213E+02 -.495E+01 0.293E+01 0.483E+00 -.130E-02 0.567E-03 0.143E-02
0.564E+02 0.258E+01 0.314E+02 -.620E+02 -.442E+01 -.357E+02 0.559E+01 0.184E+01 0.429E+01 -.245E-03 -.490E-03 -.231E-03
0.926E+01 -.179E+02 0.175E+02 -.122E+02 0.197E+02 -.224E+02 0.293E+01 -.182E+01 0.485E+01 0.112E-02 -.534E-03 0.136E-02
-----------------------------------------------------------------------------------------------
0.901E+01 0.556E+01 0.603E+02 0.416E-12 -.568E-12 -.214E-11 -.899E+01 -.556E+01 -.603E+02 -.438E-01 -.353E-01 -.224E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58987 5.97945 11.81891 -0.014457 0.000257 -0.008392
0.29017 6.67551 12.40929 -0.005025 -0.001175 -0.002583
0.37794 7.94819 11.82718 0.000525 -0.002268 -0.000312
12.76666 8.06346 10.79922 -0.020149 -0.011224 -0.007751
1.30533 8.89025 12.25576 0.008436 0.004536 0.003609
2.12345 8.47445 13.29931 0.009893 0.008898 0.005821
2.04932 7.19238 0.45960 0.013569 0.004831 0.006989
1.13614 6.24145 0.02062 0.012701 -0.002407 0.013210
2.90615 7.16260 1.67263 -0.011523 0.016431 -0.009240
3.02549 9.30436 0.72988 -0.003224 -0.012239 0.004242
3.66549 9.06170 3.09623 0.008282 -0.001570 -0.012296
4.60092 10.08423 3.23759 -0.006398 -0.006125 -0.000604
4.68076 10.80079 4.43211 0.007899 0.009706 0.010641
3.81999 10.47277 5.47720 -0.017641 -0.012268 -0.001902
2.88699 9.43620 5.34257 0.009952 0.019702 0.019811
2.81005 8.73110 4.15593 -0.010920 -0.000688 0.017849
4.46489 12.27558 6.99180 -0.000541 -0.004984 0.000002
5.85332 12.37276 7.02322 0.001851 0.001343 -0.001778
6.43833 0.03187 7.59193 0.005585 -0.002251 0.002156
5.63111 1.04399 8.11221 -0.012358 -0.000494 0.001005
4.23814 0.95276 8.03863 -0.007669 0.002730 0.005653
3.66013 13.30073 7.47518 0.006023 0.006172 -0.001137
7.18462 2.06919 9.80597 0.005035 0.021477 0.016471
7.30317 3.44023 10.37485 -0.005419 -0.017544 -0.007539
6.34625 4.25335 9.75960 0.002139 -0.009301 0.000778
5.66283 3.45551 8.72021 0.006512 0.008713 0.005847
6.13870 5.58358 10.10964 0.004182 -0.006320 -0.001377
7.00783 6.06650 11.07876 0.007693 0.007327 0.006623
7.98613 5.26175 11.66864 0.005182 0.015658 0.013243
8.15855 3.91701 11.36172 -0.005843 0.009159 -0.003252
8.83822 6.11923 12.51984 0.002116 -0.007912 0.000469
7.19868 7.46056 11.55927 0.001516 -0.007752 -0.003456
9.26449 8.57454 12.48672 -0.001596 -0.004994 -0.004432
10.27367 8.52020 0.04986 0.004036 0.000866 0.004090
11.26863 9.48749 0.06242 0.011228 0.010199 0.006875
11.23810 10.53285 12.54676 0.001678 0.003290 -0.004135
10.19898 10.63070 11.62155 0.007275 0.011036 -0.002863
9.21308 9.64995 11.58587 0.006171 0.014026 -0.009769
12.60107 11.97270 0.38175 0.014215 0.008321 0.020181
0.47033 12.09917 0.75731 0.004409 -0.002650 0.006180
0.78978 12.49389 2.06240 -0.000841 0.002990 0.006958
13.23007 12.79511 2.95379 0.008417 -0.001271 -0.007669
11.89604 12.77632 2.52382 0.004317 0.001310 0.004425
11.57681 12.35196 1.25098 -0.005210 0.001272 0.009997
12.57360 12.31276 5.24507 -0.000625 0.009154 0.000111
12.62084 13.03103 6.52353 0.006756 -0.000515 -0.003069
0.20493 0.47980 6.45983 -0.006564 -0.007607 0.011129
0.69360 0.52913 5.03798 -0.007943 -0.008876 -0.003209
0.62227 1.17023 7.59426 0.009391 0.012020 0.002421
13.32007 0.96841 8.74097 0.000630 -0.002107 -0.000358
12.15471 0.20699 8.71396 0.006649 0.003551 -0.009274
11.79315 12.89259 7.62593 -0.017245 -0.014066 -0.007057
11.45637 0.31563 10.00602 -0.002488 0.008228 0.025493
0.04843 1.49447 10.15510 0.004718 0.009272 0.001924
11.92502 1.47417 12.16796 0.001382 -0.005685 -0.008503
10.57604 1.48495 12.56796 -0.000643 -0.003769 -0.006053
10.21416 1.92727 0.43520 -0.005954 0.001863 -0.002929
11.18719 2.39329 1.32041 0.003213 -0.002510 -0.016333
12.53197 2.35890 0.94484 0.002433 0.008270 0.013607
12.90231 1.89068 13.09113 -0.001349 -0.000383 -0.000031
9.78772 3.38863 3.06999 0.006376 -0.004026 -0.014036
8.84639 4.02769 2.25646 -0.004871 0.000454 -0.027141
7.77113 4.70731 2.83340 -0.002110 0.000714 -0.012750
7.62818 4.75356 4.21758 -0.003323 0.004116 -0.001427
8.56618 4.10061 5.02934 0.002842 -0.001598 -0.002517
9.63560 3.41701 4.46424 0.003735 -0.005576 0.007784
5.38860 5.38256 5.36913 -0.013849 -0.005663 -0.000888
5.11471 6.52351 6.31614 0.005142 -0.005571 -0.006028
6.22540 7.37616 6.30722 0.003467 -0.006576 -0.003414
7.16895 6.88654 5.28011 0.003663 0.024902 0.006314
6.37624 8.45281 7.17746 0.002083 -0.009650 -0.012870
5.30860 8.65854 8.03817 -0.013322 -0.011403 0.001353
4.15341 7.87512 7.99773 -0.008513 0.000934 0.006230
4.02363 6.77468 7.14816 0.001700 -0.000839 -0.005756
3.15334 8.49811 8.90981 0.007610 -0.005349 -0.006167
5.11269 9.75636 9.01287 0.003097 0.017261 0.009884
3.05256 10.78862 9.97828 -0.000470 -0.001550 0.001619
1.69076 10.94604 9.69896 0.000568 -0.004066 -0.001075
1.02393 12.11678 10.04771 -0.002110 0.000646 0.001291
1.72989 13.19369 10.59136 -0.007688 -0.002696 -0.001663
3.05771 12.99480 10.98339 -0.002967 -0.000957 0.001603
3.71220 11.79568 10.70371 -0.003148 -0.002962 0.002775
1.49543 3.64656 9.99966 -0.006808 -0.025378 0.005591
0.09592 3.06826 10.15941 0.007203 0.014427 0.006886
12.56745 3.59161 9.17403 0.013727 -0.008875 0.008632
12.96368 4.29777 8.08980 -0.021164 -0.005784 0.017819
0.90072 4.52027 7.80579 -0.000917 -0.008759 -0.003737
1.85932 4.17965 8.69674 0.019330 0.012292 -0.015947
11.07095 5.85516 7.88486 -0.001219 -0.000182 0.010072
10.86570 6.98653 6.97645 -0.006597 -0.003855 0.011714
11.51010 6.70705 5.76259 0.004307 -0.004903 -0.005133
12.29670 5.46112 5.94317 -0.005137 0.000032 0.006689
11.38683 7.53895 4.65275 -0.010033 0.007394 0.004122
10.62957 8.68481 4.87553 0.004797 -0.002813 -0.001661
10.10791 9.01113 6.12934 0.005026 -0.002846 0.010944
10.18472 8.16880 7.22599 0.002683 -0.004072 -0.008505
9.33448 10.26207 6.01274 -0.009369 -0.011820 0.020123
10.10015 9.67647 3.90399 0.007505 -0.003866 -0.045686
8.61644 11.70298 4.13669 0.002152 0.009329 0.002805
7.81604 11.59068 2.99614 0.003691 -0.003340 0.005339
7.02332 12.66278 2.58679 0.005871 -0.013854 -0.004555
7.03491 0.37983 3.33115 -0.019571 0.037050 0.003518
7.87734 0.50548 4.44060 0.020002 -0.015835 0.010870
8.66935 12.91406 4.83872 0.002164 -0.000566 0.007235
5.58532 1.73827 1.93790 -0.000903 0.000184 0.024944
4.39789 2.46760 2.04686 0.014601 -0.006823 -0.013419
3.75061 2.87401 0.88263 0.004802 -0.005091 0.029313
4.26868 2.54668 13.02977 -0.006049 0.003856 0.006421
5.45170 1.81379 12.94607 0.003965 -0.004219 0.005379
6.13074 1.41666 0.69354 -0.005421 0.000077 -0.005581
12.04832 6.87148 10.90303 -0.005469 0.000332 -0.004413
3.41063 8.48047 1.82389 -0.011979 -0.019284 -0.020275
6.19514 2.15598 8.79214 -0.001506 0.001984 0.002801
8.40029 7.45548 12.31179 -0.008462 -0.000026 -0.006585
13.40996 13.00776 4.35190 -0.001156 -0.001708 -0.000097
12.28231 1.05632 10.85250 -0.009268 -0.004928 -0.014763
6.69899 5.63581 4.86013 -0.003784 -0.011822 0.003568
3.75613 9.66305 9.44932 -0.007283 0.001116 0.001824
12.04068 5.02344 7.28755 -0.012299 0.020217 -0.028186
9.31142 10.58348 4.65267 -0.004984 0.011278 -0.001683
3.77928 11.10358 6.69519 -0.003760 -0.000624 0.008855
12.16232 4.85943 12.06816 0.003045 -0.004950 0.004082
12.52545 8.96491 10.00857 0.008476 -0.001208 0.004766
3.10561 6.23522 2.44185 0.003166 -0.008853 0.009360
3.33547 10.47639 0.58648 -0.004027 -0.001413 -0.005385
12.27080 11.47442 12.53217 -0.008587 -0.016467 -0.038309
7.76106 1.05327 10.15356 0.000898 -0.006120 0.003410
4.80760 3.83107 7.92983 -0.004391 -0.003193 -0.004255
9.75814 5.76182 13.23808 -0.003144 0.004401 -0.004878
6.48540 8.42913 11.34429 0.003932 0.004026 -0.000721
10.93834 2.77234 2.63108 0.000219 0.006463 0.030326
11.96554 11.27902 5.00272 -0.004035 -0.010512 0.003204
1.52440 1.26452 4.53718 0.011158 0.008284 -0.003541
10.34419 13.32822 10.25367 0.001228 0.000336 -0.004516
2.26104 3.72623 10.96675 0.000540 0.002872 0.003836
1.23279 1.01267 10.79416 -0.001003 0.012580 0.002023
4.68855 4.43375 5.08206 0.015040 0.012571 0.002311
8.16790 7.44266 4.84408 -0.009357 -0.008770 0.002942
2.01415 8.09851 9.12119 -0.003936 -0.003657 -0.000411
5.92451 10.59824 9.35016 -0.005655 -0.008798 -0.005721
6.21219 1.45540 3.13889 -0.008125 0.006752 -0.006200
10.51651 5.64304 8.96227 0.002472 -0.001410 -0.015254
13.04757 4.90178 5.16354 -0.001559 0.001017 -0.009395
8.77943 10.87524 6.92166 0.003398 0.002601 -0.007294
10.24406 9.70392 2.69631 -0.005673 0.004174 0.026746
1.34683 9.89699 11.84556 -0.000966 -0.013237 0.004507
1.04238 5.25604 0.47729 -0.004601 -0.002908 0.006512
5.24124 10.34844 2.39939 0.012274 0.004018 -0.010341
5.39178 11.61882 4.52949 0.002859 0.003051 -0.004234
2.20439 9.22433 6.16621 -0.000853 0.004795 -0.005312
2.06695 7.94253 4.03900 0.000526 0.005119 -0.001198
6.49428 11.56345 6.68135 0.002153 -0.001070 -0.001102
7.52174 0.08617 7.68145 0.008543 -0.003342 0.000745
3.61686 1.73853 8.46207 0.002504 -0.002335 0.001557
2.58244 13.15940 7.47026 0.005136 0.001577 0.000200
5.37994 6.20196 9.63358 -0.006464 0.006357 -0.005981
8.93546 3.30903 11.82508 0.001736 0.000248 0.008570
10.29595 7.71815 0.77895 -0.000602 -0.002938 0.009319
12.04826 9.44690 0.82148 -0.000841 0.003705 0.003139
10.15426 11.47188 10.93222 0.008593 -0.008024 0.007101
8.40640 9.73414 10.85861 0.005833 0.000570 -0.007384
1.26710 11.83815 0.06133 0.004741 -0.003033 -0.001356
1.83186 12.52389 2.38296 -0.006050 -0.003642 -0.006610
11.09963 13.07020 3.20692 -0.002394 0.001368 0.000118
10.53766 12.28633 0.93276 -0.003470 0.000434 0.000190
1.48825 1.83008 7.56529 -0.005896 -0.006884 0.000445
10.93085 12.22328 7.65703 0.012123 0.014499 -0.002488
9.80834 1.11275 11.89231 -0.002916 -0.003140 -0.005148
9.16764 1.88570 0.73489 -0.007119 -0.002584 -0.005664
13.29203 2.67509 1.66130 -0.003102 0.000623 -0.001789
0.48907 1.85063 12.83411 -0.003126 0.000602 0.004970
8.98891 4.06200 1.17972 -0.002955 0.000536 0.006538
7.05820 5.23714 2.19977 0.002888 0.000935 0.001670
8.46400 4.15444 6.11547 0.003405 -0.002285 0.007048
10.37967 2.91807 5.08740 -0.001087 0.000676 -0.010013
7.25169 9.10136 7.18756 0.004289 0.006152 -0.002299
3.12732 6.15869 7.13065 -0.001611 0.001161 -0.000524
1.11614 10.14551 9.23993 -0.001955 0.003786 0.000855
13.42577 12.14252 9.88493 0.005309 0.003690 -0.001521
3.58636 0.32553 11.49989 0.000188 0.002039 0.000276
4.75032 11.67217 10.99966 -0.003416 0.000529 0.002959
13.23891 3.36770 11.17040 0.002050 -0.000987 -0.002683
11.51131 3.42631 9.38286 0.007074 0.002127 -0.003109
1.17027 4.99224 6.86106 0.004180 0.002401 -0.012432
2.91179 4.39373 8.51358 -0.006249 -0.007096 -0.003059
11.82155 7.29442 3.68307 -0.006082 0.003223 -0.003807
9.73626 8.40933 8.19022 -0.002465 -0.000629 -0.000928
7.78840 10.65099 2.44571 0.000855 -0.009216 -0.007187
6.36463 12.54771 1.72777 -0.007651 0.003274 -0.007007
7.86801 1.44330 4.99214 -0.000237 -0.003082 -0.000359
9.30273 13.00737 5.71866 0.003517 -0.002293 0.000567
4.01588 2.71972 3.03674 -0.001629 0.006835 0.010000
2.83246 3.45783 0.96227 -0.002519 0.006106 0.000046
5.86357 1.53104 11.97788 0.005417 -0.007132 -0.017812
7.06692 0.86604 0.61411 0.003391 -0.002781 -0.003723
11.26186 6.61903 10.29555 0.013598 -0.003070 0.008841
3.74560 2.86832 12.13218 -0.011991 0.000050 -0.017099
-----------------------------------------------------------------------------------
total drift: -0.019798 -0.042746 0.014910
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4395201061 eV
energy without entropy= -1428.4868968467 energy(sigma->0) = -1428.45531235
d Force = 0.1575332E-03[-0.154E-03, 0.469E-03] d Energy = 0.2010787E-03-0.435E-04
d Force = 0.4247229E+00[ 0.425E+00, 0.424E+00] d Ewald = 0.4247223E+00 0.621E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1910164E-04 (-0.1403780E-02)
number of electron 692.0000061 magnetization
augmentation part 29.5163407 magnetization
free energy = -0.142843950061E+04 energy without entropy= -0.142848691067E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.2112610E-04 (-0.2914804E-04)
number of electron 692.0000061 magnetization
augmentation part 29.5163477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
0.9544
free energy = -0.142843952174E+04 energy without entropy= -0.142848692038E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) : 0.2630935E-05 (-0.7484642E-06)
number of electron 692.0000061 magnetization
augmentation part 29.5163477 magnetization
free energy = -0.142843951911E+04 energy without entropy= -0.142848691267E+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 -57.1040 2 -55.1913 3 -55.2092 4 -57.1244 5 -55.0490
6 -55.2575 7 -55.2732 8 -55.1577 9 -57.1952 10 -57.2178
11 -55.3114 12 -54.3937 13 -54.2755 14 -55.8285 15 -54.3332
16 -54.4480 17 -55.6401 18 -54.2201 19 -54.3155 20 -55.3622
21 -54.3723 22 -54.2090 23 -57.3822 24 -55.4913 25 -55.4860
26 -57.4253 27 -55.3888 28 -55.4965 29 -55.4649 30 -55.3127
31 -57.3614 32 -57.4067 33 -55.2768 34 -54.0778 35 -54.0321
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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 904.81754 904.81754 904.81754
Ewald -3834.56203 4.53685 -3037.39003 -203.38994 2226.20025 1106.84155
Hartree 5967.05211 9590.67186 6476.23653 -328.89301 1132.14780 203.89098
E(xc) -2772.82974 -2774.82553 -2772.59834 1.01591 5.74037 4.84820
Local -10769.96200-18327.62648-12136.17468 559.76418 -3288.07762 -1231.44656
n-local -1260.30398 -1259.02220 -1258.31813 -8.15899 -0.07742 -5.07848
augment 137.00347 139.34890 140.76916 -0.38666 2.31335 0.21237
Kinetic 11610.12632 11708.07955 11666.23341 -18.58107 -79.24298 -75.07712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6583165 -14.0195076 -16.4245362 1.3704040 -0.9962503 4.1909337
in kB -12.2909562 -9.2351931 -10.8194785 0.9027382 -0.6562687 2.7607305
external PRESSURE = -10.7818759 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.652E+02 0.127E+02 -.861E+01 -.708E+02 -.130E+02 0.102E+02 0.556E+01 0.250E+00 -.158E+01 -.194E-04 -.103E-03 0.437E-04
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-----------------------------------------------------------------------------------------------
0.901E+01 0.552E+01 0.603E+02 0.238E-11 0.743E-12 0.547E-12 -.902E+01 -.556E+01 -.603E+02 -.195E-01 -.381E-02 -.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58987 5.97965 11.81876 -0.012313 0.001872 -0.007861
0.29023 6.67572 12.40913 -0.005452 -0.004181 -0.000641
0.37795 7.94839 11.82706 0.001910 -0.002292 0.001458
12.76663 8.06366 10.79916 -0.017974 -0.008517 -0.007988
1.30532 8.89046 12.25579 0.007383 0.001919 0.002465
2.12341 8.47464 13.29932 0.009405 0.006558 0.004584
2.04937 7.19253 0.45951 0.011307 0.002126 0.006127
1.13623 6.24156 0.02045 0.011526 -0.002246 0.013628
2.90615 7.16266 1.67251 -0.009994 0.012483 -0.005213
3.02541 9.30441 0.72988 -0.001221 -0.008288 0.004546
3.66555 9.06167 3.09621 0.004834 -0.003114 -0.010868
4.60086 10.08426 3.23757 -0.002868 -0.003036 0.000485
4.68074 10.80088 4.43216 0.005068 0.005148 0.008151
3.81992 10.47270 5.47723 -0.012772 -0.008435 -0.003616
2.88705 9.43613 5.34261 0.007002 0.015882 0.016513
2.81005 8.73097 4.15594 -0.007389 0.002374 0.016494
4.46487 12.27551 6.99183 -0.001204 -0.004594 -0.000938
5.85328 12.37275 7.02315 0.003505 0.000822 -0.000890
6.43831 0.03187 7.59183 0.004795 -0.001082 0.002609
5.63101 1.04404 8.11203 -0.010029 -0.002010 0.002517
4.23805 0.95272 8.03854 -0.006538 0.003675 0.005836
3.66008 13.30068 7.47513 0.006231 0.005572 -0.000762
7.18463 2.06922 9.80579 0.004801 0.017299 0.016168
7.30315 3.44011 10.37469 -0.005607 -0.014912 -0.006334
6.34616 4.25322 9.75955 0.002310 -0.005939 0.001028
5.66271 3.45548 8.72016 0.004589 0.010052 0.003867
6.13864 5.58348 10.10960 0.003317 -0.005670 -0.001653
7.00783 6.06636 11.07871 0.006402 0.008543 0.005672
7.98618 5.26165 11.66849 0.004305 0.012740 0.012965
8.15857 3.91690 11.36148 -0.005036 0.010262 -0.000915
8.83826 6.11902 12.51968 0.002090 -0.004302 0.000967
7.19869 7.46039 11.55926 0.001200 -0.006014 -0.003122
9.26435 8.57443 12.48681 0.000527 -0.005071 -0.004099
10.27363 8.51995 0.04991 0.005361 0.004174 0.003934
11.26860 9.48733 0.06251 0.007556 0.008059 0.005607
11.23790 10.53273 12.54688 0.003730 0.002750 -0.002604
10.19873 10.63072 11.62178 0.006173 0.007171 -0.003207
9.21285 9.64994 11.58605 0.008655 0.013524 -0.009070
12.60090 11.97269 0.38186 0.013077 0.007181 0.016488
0.47020 12.09921 0.75739 0.002969 -0.002614 0.005046
0.78961 12.49399 2.06247 -0.001946 0.001662 0.004132
13.22994 12.79513 2.95388 0.008184 -0.000989 -0.008235
11.89592 12.77634 2.52395 0.001240 0.000896 0.002866
11.57657 12.35195 1.25113 -0.004103 0.000517 0.007412
12.57357 12.31278 5.24512 -0.002645 0.005048 -0.000837
12.62083 13.03093 6.52357 0.005229 0.000923 0.000283
0.20483 0.47977 6.45992 -0.003938 -0.005995 0.009463
0.69345 0.52918 5.03798 -0.005127 -0.007240 -0.001540
0.62222 1.17027 7.59433 0.006897 0.009471 0.003026
13.32001 0.96833 8.74110 0.002803 0.000369 -0.002858
12.15467 0.20693 8.71405 0.005862 0.002930 -0.008570
11.79313 12.89250 7.62602 -0.014161 -0.011611 -0.007870
11.45635 0.31557 10.00621 -0.001838 0.007835 0.021108
0.04836 1.49448 10.15522 0.006130 0.006784 0.000589
11.92506 1.47417 12.16797 -0.000258 -0.005377 -0.007050
10.57607 1.48501 12.56796 -0.003366 -0.003969 -0.004672
10.21410 1.92737 0.43518 -0.005412 0.001814 -0.001069
11.18721 2.39339 1.32041 0.002652 -0.003047 -0.014843
12.53202 2.35901 0.94482 0.000837 0.007960 0.015258
12.90230 1.89070 13.09115 0.001154 -0.000001 0.000365
9.78774 3.38868 3.07002 0.006782 -0.004566 -0.012349
8.84638 4.02770 2.25645 -0.003949 -0.000205 -0.025400
7.77111 4.70728 2.83339 -0.001418 0.000451 -0.011796
7.62824 4.75354 4.21759 -0.003297 0.003558 -0.000773
8.56623 4.10058 5.02938 0.004594 -0.002525 -0.003074
9.63571 3.41696 4.46433 0.000615 -0.003522 0.004827
5.38874 5.38253 5.36919 -0.010007 -0.001473 -0.000099
5.11494 6.52343 6.31623 0.002980 -0.003791 -0.005889
6.22563 7.37609 6.30728 0.002138 -0.004169 -0.002586
7.16913 6.88656 5.28013 0.000518 0.022033 0.006653
6.37646 8.45280 7.17750 0.000079 -0.009496 -0.012358
5.30872 8.65853 8.03818 -0.011131 -0.009913 0.000580
4.15353 7.87512 7.99774 -0.007440 0.000546 0.005018
4.02382 6.77463 7.14818 0.001522 -0.000086 -0.005784
3.15350 8.49814 8.90974 0.005254 -0.005539 -0.005092
5.11280 9.75647 9.01288 0.001625 0.011518 0.006480
3.05267 10.78866 9.97816 -0.000844 -0.001663 0.002946
1.69088 10.94602 9.69892 -0.000993 -0.003377 -0.000843
1.02396 12.11669 10.04769 -0.001921 0.002105 0.001866
1.72989 13.19364 10.59132 -0.007145 -0.000753 -0.000492
3.05777 12.99483 10.98326 -0.003806 -0.000864 0.002402
3.71229 11.79573 10.70356 -0.002177 -0.002604 0.003771
1.49530 3.64645 9.99976 0.000749 -0.022115 0.010458
0.09590 3.06821 10.15951 0.006195 0.013805 0.007090
12.56749 3.59150 9.17415 0.010410 -0.007804 0.007976
12.96359 4.29776 8.09003 -0.017855 -0.002599 0.011646
0.90067 4.52039 7.80603 0.000449 -0.008356 -0.005487
1.85931 4.17978 8.69696 0.019442 0.010488 -0.016697
11.07095 5.85523 7.88493 0.000775 -0.000340 0.006215
10.86583 6.98660 6.97654 -0.007219 -0.003746 0.010082
11.51024 6.70715 5.76268 0.003881 -0.007117 -0.003418
12.29680 5.46121 5.94328 -0.003546 -0.001590 0.005189
11.38693 7.53900 4.65288 -0.009605 0.008318 0.000453
10.62966 8.68484 4.87558 0.004271 -0.003089 -0.002493
10.10805 9.01115 6.12943 0.003003 -0.000227 0.006427
10.18484 8.16884 7.22600 0.002230 -0.004838 -0.005611
9.33449 10.26204 6.01277 -0.007835 -0.011796 0.017169
10.10018 9.67635 3.90380 0.006749 -0.003539 -0.030080
8.61647 11.70289 4.13661 0.000274 0.010719 0.002644
7.81600 11.59063 2.99601 0.005906 -0.005980 0.006679
7.02328 12.66272 2.58669 0.003267 -0.010415 -0.004648
7.03477 0.37986 3.33114 -0.016287 0.030587 0.002672
7.87731 0.50542 4.44058 0.016006 -0.011752 0.008308
8.66930 12.91401 4.83865 0.003960 -0.003949 0.006643
5.58524 1.73821 1.93788 0.000567 -0.001132 0.019585
4.39782 2.46743 2.04671 0.013513 -0.005566 -0.008367
3.75056 2.87400 0.88265 0.005469 -0.005611 0.019379
4.26876 2.54675 13.02969 -0.006158 0.004515 0.009217
5.45183 1.81386 12.94612 0.001892 -0.003417 -0.000940
6.13078 1.41663 0.69352 -0.006270 0.001230 -0.001357
12.04830 6.87172 10.90294 -0.003921 -0.003250 -0.001613
3.41060 8.48046 1.82383 -0.010344 -0.017470 -0.018233
6.19508 2.15603 8.79199 -0.000778 -0.000955 0.003451
8.40023 7.45533 12.31178 -0.007642 0.000133 -0.006360
13.40984 13.00782 4.35193 0.000485 -0.001860 0.000911
12.28231 1.05627 10.85261 -0.009117 -0.004216 -0.015651
6.69909 5.63579 4.86016 -0.004134 -0.011094 0.002827
3.75622 9.66312 9.44922 -0.008063 0.000257 0.002952
12.04066 5.02352 7.28760 -0.010506 0.016638 -0.025744
9.31146 10.58338 4.65264 -0.006935 0.013397 -0.002598
3.77927 11.10351 6.69521 -0.004290 0.000219 0.009805
12.16244 4.85961 12.06802 0.000886 -0.007869 0.005716
12.52544 8.96519 10.00859 0.007796 -0.004726 0.003614
3.10566 6.23517 2.44169 0.001459 -0.003864 0.007907
3.33535 10.47649 0.58651 -0.002594 -0.004920 -0.004978
12.27061 11.47425 12.53214 -0.004899 -0.011351 -0.032240
7.76109 1.05324 10.15327 -0.000232 -0.003769 0.005928
4.80735 3.83105 7.92986 0.001462 -0.003873 -0.002058
9.75827 5.76168 13.23781 -0.004440 0.004912 -0.001132
6.48544 8.42900 11.34428 0.003313 0.004760 -0.000804
10.93842 2.77242 2.63121 -0.000886 0.005331 0.023916
11.96553 11.27896 5.00282 -0.001728 -0.006545 0.002192
1.52427 1.26468 4.53728 0.010398 0.004636 -0.004484
10.34419 13.32812 10.25383 0.000942 0.001509 -0.005641
2.26094 3.72618 10.96696 -0.002989 0.002360 -0.003467
1.23279 1.01269 10.79423 -0.000936 0.009597 0.000545
4.68878 4.43372 5.08221 0.008139 0.008323 -0.000939
8.16806 7.44261 4.84410 -0.009281 -0.006659 0.001501
2.01431 8.09849 9.12110 -0.004588 -0.002521 0.000581
5.92467 10.59823 9.35011 -0.004791 -0.004481 -0.002947
6.21205 1.45535 3.13880 -0.006827 0.008016 -0.002100
10.51646 5.64304 8.96222 0.001143 -0.001746 -0.010710
13.04775 4.90181 5.16369 -0.005284 0.002469 -0.008928
8.77943 10.87533 6.92158 0.002917 0.001466 -0.005575
10.24405 9.70380 2.69628 -0.004405 0.005298 0.016050
1.34674 9.89718 11.84564 -0.000542 -0.011768 0.004114
1.04246 5.25609 0.47711 -0.004477 -0.001353 0.005819
5.24125 10.34858 2.39936 0.010634 0.003138 -0.008651
5.39173 11.61892 4.52949 0.003074 0.003335 -0.003921
2.20450 9.22412 6.16621 -0.001405 0.005108 -0.004241
2.06704 7.94233 4.03893 0.000447 0.005405 -0.000600
6.49428 11.56343 6.68130 0.001668 -0.000662 -0.000967
7.52174 0.08623 7.68124 0.007662 -0.003417 0.000987
3.61679 1.73855 8.46190 0.002320 -0.002487 0.001753
2.58240 13.15929 7.47023 0.004982 0.001646 0.000172
5.37976 6.20188 9.63359 -0.004334 0.004968 -0.004815
8.93555 3.30899 11.82481 0.001766 -0.000056 0.008544
10.29596 7.71786 0.77897 -0.000747 -0.002321 0.008527
12.04829 9.44666 0.82149 -0.000485 0.003995 0.003300
10.15398 11.47193 10.93261 0.008679 -0.006173 0.005152
8.40615 9.73413 10.85889 0.005028 0.000837 -0.008416
1.26693 11.83822 0.06132 0.004947 -0.002949 -0.000730
1.83165 12.52397 2.38290 -0.003266 -0.003352 -0.005212
11.09946 13.07022 3.20701 -0.001620 0.001371 0.000356
10.53735 12.28624 0.93285 -0.000918 0.000842 0.001308
1.48818 1.83012 7.56532 -0.005589 -0.006540 0.000443
10.93093 12.22322 7.65714 0.009805 0.012835 -0.002512
9.80833 1.11279 11.89236 -0.002500 -0.003131 -0.005330
9.16751 1.88581 0.73492 -0.004308 -0.002604 -0.006684
13.29206 2.67525 1.66131 -0.003331 0.000171 -0.002446
0.48906 1.85058 12.83414 -0.002833 0.000756 0.004912
8.98889 4.06200 1.17972 -0.002714 0.000541 0.005925
7.05813 5.23707 2.19982 0.002687 0.001283 0.001360
8.46411 4.15433 6.11552 0.002786 -0.001784 0.007152
10.37986 2.91801 5.08738 -0.001377 0.000786 -0.009629
7.25194 9.10141 7.18758 0.002438 0.004956 -0.002157
3.12754 6.15860 7.13062 -0.001874 0.001172 -0.000443
1.11626 10.14551 9.23992 -0.002285 0.002789 0.000400
13.42578 12.14240 9.88499 0.005497 0.003431 -0.001644
3.58642 0.32563 11.49976 -0.000239 0.001252 -0.000091
4.75045 11.67233 10.99945 -0.003655 0.000162 0.003009
13.23879 3.36770 11.17046 0.002640 -0.001066 -0.002694
11.51134 3.42629 9.38284 0.006067 0.001247 -0.001992
1.17038 4.99252 6.86133 0.002607 0.001308 -0.010599
2.91185 4.39394 8.51388 -0.008415 -0.007574 -0.002754
11.82158 7.29454 3.68312 -0.006155 0.002786 -0.002821
9.73644 8.40935 8.19026 -0.002966 -0.000411 -0.000695
7.78845 10.65092 2.44546 0.000813 -0.007059 -0.005732
6.36457 12.54772 1.72755 -0.005565 0.003313 -0.004443
7.86795 1.44332 4.99210 0.000188 -0.004774 -0.000866
9.30277 13.00735 5.71853 0.003482 -0.002328 0.000781
4.01568 2.71951 3.03656 -0.000967 0.006448 0.010368
2.83237 3.45786 0.96211 -0.001216 0.005251 0.000977
5.86380 1.53115 11.97782 0.004081 -0.006254 -0.014585
7.06697 0.86606 0.61413 0.003854 -0.003120 -0.003697
11.26187 6.61928 10.29555 0.011256 -0.003790 0.007017
3.74572 2.86846 12.13206 -0.010996 -0.000509 -0.015778
-----------------------------------------------------------------------------------
total drift: -0.031803 -0.043012 0.010594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4395191052 eV
energy without entropy= -1428.4869126712 energy(sigma->0) = -1428.45531696
d Force = 0.1071710E-04[-0.165E-04, 0.379E-04] d Energy =-0.1000924E-05 0.117E-04
d Force =-0.1049246E+00[-0.105E+00,-0.105E+00] d Ewald =-0.1049243E+00-0.327E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2010371E-03 (-0.3626704E-02)
number of electron 692.0000061 magnetization
augmentation part 29.5165051 magnetization
free energy = -0.142843972277E+04 energy without entropy= -0.142848708253E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6267024E-04 (-0.8103759E-04)
number of electron 692.0000061 magnetization
augmentation part 29.5166039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
0.9424
free energy = -0.142843978544E+04 energy without entropy= -0.142848719782E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.5546353E-05 (-0.2060685E-05)
number of electron 692.0000061 magnetization
augmentation part 29.5166039 magnetization
free energy = -0.142843977990E+04 energy without entropy= -0.142848715959E+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 -57.1045 2 -55.1913 3 -55.2088 4 -57.1242 5 -55.0485
6 -55.2574 7 -55.2731 8 -55.1581 9 -57.1954 10 -57.2181
11 -55.3121 12 -54.3944 13 -54.2761 14 -55.8287 15 -54.3336
16 -54.4484 17 -55.6398 18 -54.2201 19 -54.3153 20 -55.3619
21 -54.3720 22 -54.2087 23 -57.3817 24 -55.4917 25 -55.4864
26 -57.4249 27 -55.3889 28 -55.4966 29 -55.4647 30 -55.3129
31 -57.3615 32 -57.4070 33 -55.2767 34 -54.0776 35 -54.0317
36 -55.3942 37 -53.8470 38 -54.1056 39 -55.5355 40 -54.1032
41 -54.2685 42 -55.2143 43 -54.2287 44 -54.0846 45 -57.2658
46 -55.2954 47 -55.3744 48 -57.2580 49 -55.2415 50 -55.4465
51 -55.2182 52 -55.1657 53 -56.9065 54 -57.4564 55 -55.3355
56 -54.1647 57 -54.2521 58 -55.6615 59 -54.1418 60 -54.2355
61 -55.9407 62 -54.3402 63 -54.5185 64 -55.3618 65 -54.6288
66 -54.4766 67 -57.1756 68 -55.3515 69 -55.3524 70 -57.2395
71 -55.1945 72 -55.2967 73 -55.3424 74 -55.2736 75 -57.2838
76 -57.1337 77 -55.2694 78 -54.1353 79 -54.1871 80 -55.7139
81 -54.0960 82 -54.1491 83 -56.4159 84 -54.9877 85 -54.9803
86 -56.0017 87 -55.1447 88 -54.5859 89 -57.8297 90 -55.5581
91 -55.5649 92 -57.6777 93 -55.3729 94 -55.4000 95 -55.3816
96 -55.3614 97 -57.3060 98 -57.2489 99 -55.3977 100 -54.4968
101 -54.3813 102 -55.8124 103 -54.2642 104 -54.4764 105 -55.4062
106 -53.7354 107 -53.7999 108 -53.5979 109 -53.9288 110 -53.9956
111 -70.2283 112 -70.5674 113 -70.8675 114 -70.8271 115 -70.6438
116 -70.5290 117 -70.5514 118 -70.6548 119 -71.1470 120 -70.7542
121 -77.2280 122 -75.7981 123 -75.7709 124 -75.8994 125 -75.9584
126 -76.8253 127 -76.0554 128 -76.1478 129 -76.1062 130 -76.1143
131 -77.2651 132 -76.0440 133 -75.8945 134 -75.4902 135 -75.7239
136 -77.1608 137 -75.8077 138 -75.9764 139 -75.9736 140 -75.8440
141 -77.0739 142 -76.6554 143 -76.4027 144 -76.0209 145 -75.9390
146 -37.9126 147 -38.0667 148 -37.5851 149 -37.5923 150 -37.7149
151 -37.7298 152 -37.4447 153 -37.4660 154 -37.7130 155 -37.6131
156 -38.3686 157 -38.1743 158 -37.2411 159 -37.3745 160 -36.9233
161 -37.2434 162 -37.2964 163 -37.3798 164 -37.5366 165 -37.3984
166 -38.2481 167 -38.0837 168 -37.2042 169 -37.6791 170 -37.3703
171 -37.3982 172 -37.5783 173 -37.6844 174 -37.9948 175 -37.8336
176 -38.1380 177 -38.2276 178 -37.2364 179 -37.6417 180 -37.3316
181 -37.1632 182 -37.8315 183 -38.0638 184 -38.1472 185 -37.7105
186 -38.2904 187 -38.3238 188 -37.6633 189 -37.6995 190 -37.5546
191 -37.7735 192 -36.8274 193 -36.9947 194 -37.2950 195 -37.5277
196 -39.8121 197 -36.7696
E-fermi : -0.3387 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9476 2.00000
2 -22.6461 2.00000
3 -22.6295 2.00000
4 -22.5874 2.00000
5 -22.5853 2.00000
6 -22.5362 2.00000
7 -22.5051 2.00000
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100 -11.1694 2.00000
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111 -10.4997 2.00000
112 -10.4852 2.00000
113 -10.3751 2.00000
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115 -10.2910 2.00000
116 -10.2275 2.00000
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118 -10.1577 2.00000
119 -10.1355 2.00000
120 -10.0573 2.00000
121 -10.0065 2.00000
122 -9.9614 2.00000
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125 -9.6661 2.00000
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127 -9.4231 2.00000
128 -9.3721 2.00000
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130 -9.1717 2.00000
131 -9.1318 2.00000
132 -9.0705 2.00000
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163 -7.2542 2.00000
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167 -7.0958 2.00000
168 -7.0764 2.00000
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200 -6.2460 2.00000
201 -6.2265 2.00000
202 -6.1822 2.00000
203 -6.1474 2.00000
204 -6.1340 2.00000
205 -6.1026 2.00000
206 -6.0780 2.00000
207 -6.0639 2.00000
208 -6.0523 2.00000
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210 -5.9828 2.00000
211 -5.9616 2.00000
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213 -5.9050 2.00000
214 -5.8955 2.00000
215 -5.8711 2.00000
216 -5.8602 2.00000
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219 -5.8080 2.00000
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250 -5.0302 2.00000
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255 -4.8872 2.00000
256 -4.8671 2.00000
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270 -4.2695 2.00000
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278 -3.8198 2.00000
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282 -3.5185 2.00000
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343 -0.6766 2.03801
344 -0.6033 2.06832
345 -0.4995 1.98215
346 -0.4758 1.90972
347 0.5349 -0.00000
348 0.6343 -0.00000
349 0.8306 -0.00000
350 0.8919 -0.00000
351 1.0698 -0.00000
352 1.1958 -0.00000
353 1.6520 -0.00000
354 1.6712 -0.00000
355 1.8204 -0.00000
356 1.8436 -0.00000
357 1.8961 -0.00000
358 1.9588 -0.00000
359 1.9752 -0.00000
360 2.1605 -0.00000
361 2.2232 -0.00000
362 2.7315 -0.00000
363 2.9683 -0.00000
364 3.0667 -0.00000
365 3.0772 -0.00000
366 3.1296 -0.00000
367 3.2174 -0.00000
368 3.2418 -0.00000
369 3.2760 -0.00000
370 3.3554 -0.00000
371 3.3672 -0.00000
372 3.4127 -0.00000
373 3.4373 -0.00000
374 3.5258 -0.00000
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376 3.6041 -0.00000
377 3.6442 -0.00000
378 3.6726 -0.00000
379 3.7452 -0.00000
380 3.8352 -0.00000
381 3.8686 -0.00000
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383 4.1226 -0.00000
384 4.2305 -0.00000
385 4.4567 -0.00000
386 4.6131 -0.00000
387 4.6432 -0.00000
388 4.6743 -0.00000
389 4.7041 -0.00000
390 4.7238 -0.00000
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393 4.8522 -0.00000
394 4.8775 -0.00000
395 4.9248 -0.00000
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399 5.0610 0.00000
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401 5.1090 0.00000
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403 5.1608 0.00000
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420 6.2450 0.00000
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429 6.6604 0.00000
430 6.7403 0.00000
431 6.7650 0.00000
432 6.7894 0.00000
433 6.7996 0.00000
434 6.8526 0.00000
435 6.8671 0.00000
436 6.9178 0.00000
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439 7.0020 0.00000
440 7.0556 0.00000
441 7.0738 0.00000
442 7.0964 0.00000
443 7.1453 0.00000
444 7.2024 0.00000
445 7.2118 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.449 -0.026 -0.316 -0.105 -0.003 -0.070
-4.357 2.232 0.284 0.049 0.242 0.067 0.002 0.046
-0.449 0.284 1.882 -0.203 0.248 0.203 -0.039 0.035
-0.026 0.049 -0.203 1.397 0.206 -0.040 0.119 0.027
-0.316 0.242 0.248 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 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 904.81754 904.81754 904.81754
Ewald -3834.77370 3.71795 -3036.67417 -203.16413 2226.14250 1107.12989
Hartree 5966.79946 9590.06409 6476.77624 -328.91587 1132.09610 204.02919
E(xc) -2772.83283 -2774.82934 -2772.59855 1.01677 5.74030 4.84886
Local -10769.45302-18326.20779-12137.43405 559.61036 -3287.95631 -1231.85171
n-local -1260.31484 -1259.02777 -1258.33246 -8.16157 -0.07395 -5.08095
augment 137.00434 139.35089 140.77001 -0.38724 2.31310 0.21260
Kinetic 11610.15859 11708.12535 11666.21925 -18.61073 -79.25899 -75.07726
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5944637 -13.9890675 -16.4561876 1.3875970 -0.9972561 4.2106010
in kB -12.2488939 -9.2151409 -10.8403286 0.9140639 -0.6569312 2.7736860
external PRESSURE = -10.7681212 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.900E+01 0.554E+01 0.602E+02 -.318E-12 0.152E-11 0.126E-11 -.907E+01 -.562E+01 -.602E+02 0.304E-01 0.220E-01 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58974 5.97940 11.81888 -0.012423 -0.005564 -0.002982
0.29009 6.67539 12.40935 -0.000726 -0.000153 0.001827
0.37795 7.94809 11.82724 -0.001504 -0.003761 -0.001178
12.76649 8.06330 10.79916 -0.010179 -0.011125 -0.000366
1.30541 8.89018 12.25577 0.008039 -0.001408 0.004856
2.12356 8.47445 13.29935 0.006631 0.005602 0.002417
2.04942 7.19235 0.45969 0.009181 0.003945 0.003713
1.13622 6.24138 0.02081 0.006641 -0.000058 0.007747
2.90605 7.16270 1.67263 -0.008162 0.001394 0.000187
3.02551 9.30425 0.72993 -0.003057 -0.008443 -0.001012
3.66552 9.06168 3.09613 0.001946 -0.004592 -0.005035
4.60092 10.08418 3.23761 -0.001780 -0.003268 -0.003255
4.68081 10.80081 4.43217 0.004801 0.004787 0.007308
3.81989 10.47271 5.47715 -0.008758 -0.000814 0.003974
2.88704 9.43638 5.34273 0.002878 0.010297 0.011807
2.80997 8.73118 4.15609 -0.004183 0.004232 0.009682
4.46488 12.27557 6.99178 0.001617 -0.001921 0.001487
5.85337 12.37278 7.02324 0.000230 0.000794 -0.001439
6.43839 0.03186 7.59199 0.003371 -0.002191 0.003341
5.63104 1.04396 8.11230 -0.006738 0.000450 0.002852
4.23811 0.95281 8.03872 -0.004566 -0.000243 0.004667
3.66021 13.30081 7.47519 0.003540 0.003415 -0.001925
7.18466 2.06935 9.80621 0.003844 0.005936 0.011495
7.30312 3.44012 10.37485 -0.000476 -0.007059 0.001502
6.34631 4.25334 9.75962 0.001655 -0.007025 0.000651
5.66292 3.45562 8.72026 0.005127 0.002837 0.002461
6.13875 5.58357 10.10964 0.005079 -0.001776 0.000326
7.00789 6.06664 11.07884 0.004040 0.002211 0.002507
7.98616 5.26192 11.66883 0.002153 0.008675 0.009082
8.15849 3.91715 11.36180 -0.004669 0.004009 -0.001781
8.83822 6.11927 12.51990 -0.001541 -0.004415 0.000346
7.19869 7.46057 11.55925 -0.000306 -0.000578 -0.003012
9.26455 8.57453 12.48664 0.000619 0.000574 -0.005944
10.27374 8.52034 0.04988 0.001128 -0.000783 0.003706
11.26871 9.48764 0.06244 0.008216 0.009207 0.005426
11.23822 10.53292 12.54669 0.001938 0.001513 -0.004547
10.19913 10.63076 11.62143 0.008105 0.007062 -0.003206
9.21326 9.65009 11.58570 0.004516 0.006482 -0.008359
12.60127 11.97278 0.38187 0.006575 0.003743 0.006956
0.47041 12.09913 0.75733 0.008968 -0.002896 0.004481
0.78982 12.49387 2.06242 0.004007 0.002030 0.005046
13.23020 12.79510 2.95368 0.003693 -0.000300 -0.001485
11.89610 12.77632 2.52380 0.005224 0.001732 0.004459
11.57686 12.35197 1.25100 -0.002156 0.001404 0.008210
12.57359 12.31280 5.24504 -0.001951 0.004562 -0.000687
12.62090 13.03107 6.52352 0.000959 -0.004376 -0.002590
0.20493 0.47975 6.45989 -0.001501 -0.003742 0.008655
0.69361 0.52904 5.03797 0.000580 -0.002178 -0.006373
0.62236 1.17031 7.59427 0.003644 0.006178 0.000536
13.32011 0.96844 8.74089 0.001404 -0.000806 0.000541
12.15478 0.20704 8.71383 0.000579 0.000777 -0.006740
11.79301 12.89251 7.62582 -0.004518 -0.001559 -0.003464
11.45637 0.31574 10.00616 0.000949 0.005349 0.010150
0.04852 1.49453 10.15506 0.001478 0.008193 -0.000180
11.92501 1.47411 12.16788 0.002212 -0.004379 -0.005826
10.57600 1.48488 12.56792 0.000201 -0.003320 -0.004511
10.21413 1.92725 0.43520 -0.004611 -0.000585 -0.007193
11.18721 2.39322 1.32027 0.001196 0.001111 -0.003299
12.53195 2.35894 0.94500 0.002523 0.002591 0.000848
12.90233 1.89067 13.09112 -0.005239 0.000531 0.003052
9.78778 3.38857 3.06986 -0.001605 0.000567 -0.009276
8.84636 4.02768 2.25621 -0.003472 -0.001387 -0.011680
7.77113 4.70732 2.83328 0.000190 -0.000668 -0.008010
7.62812 4.75360 4.21757 -0.000885 0.001481 -0.004664
8.56621 4.10060 5.02929 -0.000645 0.000582 0.000570
9.63556 3.41699 4.46425 0.002156 -0.004110 -0.000422
5.38844 5.38256 5.36910 -0.004624 0.000999 -0.002316
5.11465 6.52350 6.31605 0.001085 -0.003511 -0.004333
6.22533 7.37614 6.30717 0.001288 -0.005088 -0.004196
7.16888 6.88676 5.28016 -0.004425 0.009924 0.003472
6.37616 8.45271 7.17732 -0.001021 -0.003841 -0.006590
5.30845 8.65845 8.03818 -0.006935 -0.007238 -0.000424
4.15329 7.87513 7.99778 -0.007141 -0.002047 0.002493
4.02357 6.77470 7.14809 0.000618 -0.000613 -0.006040
3.15334 8.49804 8.90978 -0.000403 -0.002946 -0.001231
5.11267 9.75644 9.01293 -0.004545 0.006772 0.005076
3.05251 10.78859 9.97836 -0.002977 -0.002263 0.001701
1.69070 10.94601 9.69897 0.001073 -0.000834 0.001178
1.02390 12.11683 10.04773 -0.000713 -0.002183 0.000132
1.72981 13.19370 10.59137 -0.004937 -0.001278 0.000069
3.05764 12.99477 10.98346 -0.003517 -0.001465 0.002296
3.71214 11.79563 10.70381 -0.004747 -0.002600 0.004098
1.49548 3.64639 9.99973 -0.006555 -0.017046 -0.010614
0.09599 3.06842 10.15944 0.006730 0.007395 0.004686
12.56753 3.59157 9.17406 0.009181 -0.006283 0.006888
12.96354 4.29775 8.08983 -0.014653 -0.003377 0.010111
0.90074 4.52013 7.80564 -0.001065 -0.007686 -0.004998
1.85952 4.17971 8.69649 0.003732 0.002804 -0.007418
11.07096 5.85512 7.88490 -0.002115 0.003978 0.001473
10.86557 6.98646 6.97652 -0.002311 -0.005607 0.003395
11.51008 6.70695 5.76253 -0.002000 0.000477 -0.001895
12.29663 5.46107 5.94318 -0.004762 0.001614 -0.000612
11.38669 7.53902 4.65271 -0.005341 -0.001573 0.003820
10.62958 8.68477 4.87548 -0.000720 0.003839 0.000047
10.10789 9.01111 6.12937 0.004970 -0.004043 0.006077
10.18469 8.16873 7.22593 -0.001194 -0.002589 -0.003452
9.33440 10.26196 6.01291 -0.005897 -0.010422 0.004498
10.10021 9.67648 3.90376 0.000970 -0.000965 -0.013367
8.61643 11.70313 4.13675 0.004476 0.002842 0.003850
7.81611 11.59064 2.99625 -0.000143 -0.000084 0.002001
7.02337 12.66269 2.58679 0.004018 -0.002935 0.001086
7.03479 0.38012 3.33119 -0.008205 0.017659 0.003810
7.87751 0.50539 4.44069 0.009784 -0.007360 0.003681
8.66941 12.91404 4.83882 0.002045 0.000263 0.006347
5.58535 1.73828 1.93810 -0.000207 0.000360 0.011617
4.39805 2.46762 2.04683 0.010893 -0.004338 0.002600
3.75068 2.87396 0.88282 0.000159 -0.001185 0.020687
4.26859 2.54670 13.02989 -0.004828 0.002079 -0.000814
5.45167 1.81373 12.94605 0.000155 -0.002110 0.004991
6.13066 1.41669 0.69353 -0.000814 -0.002564 -0.000711
12.04829 6.87136 10.90304 -0.005416 -0.002972 -0.002724
3.41054 8.48030 1.82373 -0.005984 -0.010885 -0.008134
6.19515 2.15595 8.79223 -0.000296 0.004735 0.005999
8.40023 7.45554 12.31173 -0.004097 0.001438 -0.004650
13.41001 13.00771 4.35191 0.000665 -0.001215 -0.002376
12.28222 1.05630 10.85230 -0.003821 0.001891 -0.004419
6.69891 5.63570 4.86014 -0.003688 -0.003855 0.005816
3.75601 9.66302 9.44939 -0.005047 -0.001079 0.001390
12.04058 5.02358 7.28727 -0.006116 0.007968 -0.014036
9.31133 10.58366 4.65266 0.000560 0.001604 0.003693
3.77924 11.10361 6.69528 -0.003991 -0.002092 0.005058
12.16228 4.85928 12.06828 0.002710 -0.000037 0.003504
12.52553 8.96476 10.00860 0.005274 0.000300 -0.001873
3.10560 6.23521 2.44200 -0.000525 0.002567 0.003042
3.33548 10.47630 0.58642 -0.001644 -0.003494 -0.004214
12.27082 11.47437 12.53185 -0.002085 -0.007689 -0.023565
7.76104 1.05324 10.15373 -0.002625 0.001900 0.005639
4.80771 3.83104 7.92981 -0.001791 -0.000990 -0.004807
9.75804 5.76192 13.23817 -0.000922 0.004336 0.001163
6.48542 8.42923 11.34428 0.005613 0.001429 -0.000405
10.93830 2.77236 2.63127 0.004028 0.001081 0.017735
11.96553 11.27897 5.00270 -0.001390 -0.005019 0.003383
1.52455 1.26451 4.53709 0.004004 -0.001177 0.001033
10.34420 13.32828 10.25356 -0.003393 0.000321 -0.003424
2.26105 3.72627 10.96663 0.006418 0.002580 0.009673
1.23278 1.01276 10.79414 -0.000882 0.010221 0.001441
4.68854 4.43384 5.08200 0.004554 0.004836 -0.001602
8.16774 7.44261 4.84408 -0.002273 -0.001048 -0.001049
2.01405 8.09849 9.12122 0.001236 -0.002047 -0.001409
5.92441 10.59820 9.35016 0.000299 -0.000240 -0.001720
6.21218 1.45551 3.13890 -0.006906 0.008821 -0.001761
10.51654 5.64302 8.96219 0.000720 -0.004135 -0.007362
13.04745 4.90179 5.16339 -0.004026 0.000661 -0.008114
8.77945 10.87522 6.92163 -0.000810 0.004952 0.001402
10.24402 9.70402 2.69648 -0.001427 0.005366 -0.002380
1.34685 9.89680 11.84557 -0.000522 -0.009395 0.002913
1.04231 5.25601 0.47742 -0.003915 -0.003560 0.007883
5.24134 10.34842 2.39932 0.009902 0.003126 -0.006743
5.39183 11.61882 4.52945 0.003333 0.003553 -0.003478
2.20433 9.22446 6.16617 -0.001685 0.005360 -0.002811
2.06692 7.94265 4.03902 -0.001038 0.004125 -0.000205
6.49429 11.56345 6.68135 0.002528 -0.001099 -0.001004
7.52182 0.08612 7.68153 0.007690 -0.002907 0.001117
3.61691 1.73849 8.46216 0.000576 0.000102 0.002989
2.58250 13.15946 7.47027 0.005657 0.001706 0.000169
5.37997 6.20205 9.63353 -0.004038 0.004222 -0.004790
8.93545 3.30904 11.82527 -0.001503 0.003117 0.006858
10.29593 7.71824 0.77902 -0.000208 -0.000874 0.008136
12.04824 9.44703 0.82151 0.000825 0.004019 0.004465
10.15445 11.47180 10.93212 0.009020 -0.004882 0.004349
8.40655 9.73415 10.85842 0.006969 0.001094 -0.007219
1.26722 11.83810 0.06132 0.003687 -0.002719 -0.000192
1.83191 12.52382 2.38293 -0.005725 -0.003614 -0.006210
11.09967 13.07021 3.20689 -0.002015 0.001585 0.000471
10.53777 12.28637 0.93273 -0.004661 0.000381 -0.000485
1.48823 1.83000 7.56528 -0.001218 -0.003252 0.000148
10.93092 12.22343 7.65696 0.004627 0.008715 -0.002504
9.80832 1.11270 11.89224 -0.003362 -0.003282 -0.005049
9.16765 1.88564 0.73482 -0.008504 -0.002350 -0.004514
13.29198 2.67503 1.66127 0.000168 0.002382 0.002504
0.48905 1.85066 12.83414 -0.001368 0.000587 0.004581
8.98889 4.06200 1.17977 -0.002003 0.000948 -0.003019
7.05826 5.23718 2.19976 0.000996 0.002365 -0.000175
8.46399 4.15446 6.11553 0.003781 -0.002482 0.003761
10.37958 2.91811 5.08731 0.001320 -0.000967 -0.007730
7.25162 9.10139 7.18753 0.002217 0.004448 -0.002770
3.12721 6.15874 7.13066 -0.000691 0.001584 -0.001019
1.11606 10.14554 9.23994 -0.002411 0.003035 0.000514
13.42582 12.14260 9.88489 0.003025 0.003896 -0.001857
3.58634 0.32551 11.49995 -0.000160 0.001727 0.000393
4.75023 11.67211 10.99977 -0.002675 0.000433 0.003575
13.23899 3.36769 11.17035 0.001123 0.000428 0.000502
11.51135 3.42633 9.38285 0.007814 0.001808 -0.002074
1.17025 4.99214 6.86084 0.003267 0.001030 -0.010866
2.91168 4.39358 8.51344 0.004337 -0.004856 -0.005740
11.82147 7.29440 3.68302 -0.006970 0.003916 -0.002948
9.73616 8.40932 8.19020 -0.001538 -0.001200 -0.002863
7.78838 10.65095 2.44575 0.001621 -0.008312 -0.005555
6.36460 12.54773 1.72780 -0.007059 0.002330 -0.007180
7.86803 1.44324 4.99215 0.000970 -0.003025 0.000852
9.30275 13.00736 5.71871 0.004492 -0.002487 0.001704
4.01595 2.71986 3.03692 0.001392 0.005186 0.003085
2.83248 3.45787 0.96234 -0.000147 0.004629 0.001097
5.86352 1.53093 11.97775 0.004275 -0.006422 -0.015000
7.06694 0.86600 0.61406 0.000285 -0.000994 -0.003254
11.26197 6.61890 10.29562 0.009311 -0.004471 0.005933
3.74544 2.86826 12.13207 -0.009280 -0.001419 -0.010296
-----------------------------------------------------------------------------------
total drift: -0.033717 -0.053316 0.007783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4397798970 eV
energy without entropy= -1428.4871595946 energy(sigma->0) = -1428.45557313
d Force = 0.2628251E-03[ 0.199E-03, 0.326E-03] d Energy = 0.2607919E-03 0.203E-05
d Force = 0.3147001E+00[ 0.315E+00, 0.315E+00] d Ewald = 0.3147003E+00-0.280E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000261 1 .order -0.000263 -0.000326 -0.000199
(g-gl).g = 0.107E-02 g.g = 0.145E-02 gl.gl = 0.159E-02
g(Force) = 0.145E-02 g(Stress)= 0.000E+00 ortho = 0.162E-03
gamma = 0.67520
trial = 0.20887
opt step = 0.53666 (harmonic = 0.53666) maximal distance =0.00120993
next E = -1428.439938 (d E = -0.00042)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1716730E-04 (-0.8798240E-02)
number of electron 692.0000062 magnetization
augmentation part 29.5167711 magnetization
free energy = -0.142843980261E+04 energy without entropy= -0.142848711300E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1391252E-03 (-0.1870385E-03)
number of electron 692.0000062 magnetization
augmentation part 29.5169298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0115
1.0115
free energy = -0.142843994174E+04 energy without entropy= -0.142848733998E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1129114E-04 (-0.5910200E-05)
number of electron 692.0000062 magnetization
augmentation part 29.5168864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
0.9819 1.9705
free energy = -0.142843993044E+04 energy without entropy= -0.142848728014E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) : 0.5349575E-06 (-0.2568309E-05)
number of electron 692.0000062 magnetization
augmentation part 29.5168864 magnetization
free energy = -0.142843992991E+04 energy without entropy= -0.142848729238E+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 -57.1046 2 -55.1916 3 -55.2092 4 -57.1253 5 -55.0489
6 -55.2576 7 -55.2731 8 -55.1579 9 -57.1951 10 -57.2187
11 -55.3137 12 -54.3957 13 -54.2773 14 -55.8292 15 -54.3344
16 -54.4495 17 -55.6396 18 -54.2199 19 -54.3150 20 -55.3618
21 -54.3716 22 -54.2085 23 -57.3811 24 -55.4925 25 -55.4870
26 -57.4250 27 -55.3898 28 -55.4975 29 -55.4652 30 -55.3140
31 -57.3616 32 -57.4068 33 -55.2765 34 -54.0778 35 -54.0310
36 -55.3933 37 -53.8461 38 -54.1055 39 -55.5348 40 -54.1031
41 -54.2686 42 -55.2143 43 -54.2293 44 -54.0852 45 -57.2656
46 -55.2951 47 -55.3740 48 -57.2575 49 -55.2404 50 -55.4455
51 -55.2175 52 -55.1651 53 -56.9054 54 -57.4572 55 -55.3358
56 -54.1647 57 -54.2521 58 -55.6609 59 -54.1421 60 -54.2364
61 -55.9393 62 -54.3379 63 -54.5168 64 -55.3599 65 -54.6272
66 -54.4745 67 -57.1742 68 -55.3515 69 -55.3522 70 -57.2391
71 -55.1949 72 -55.2971 73 -55.3425 74 -55.2735 75 -57.2833
76 -57.1342 77 -55.2695 78 -54.1353 79 -54.1868 80 -55.7140
81 -54.0962 82 -54.1493 83 -56.4174 84 -54.9880 85 -54.9809
86 -56.0025 87 -55.1441 88 -54.5851 89 -57.8305 90 -55.5579
91 -55.5646 92 -57.6768 93 -55.3728 94 -55.3999 95 -55.3816
96 -55.3616 97 -57.3049 98 -57.2484 99 -55.3967 100 -54.4963
101 -54.3816 102 -55.8135 103 -54.2636 104 -54.4751 105 -55.4080
106 -53.7366 107 -53.8007 108 -53.5997 109 -53.9299 110 -53.9973
111 -70.2294 112 -70.5690 113 -70.8665 114 -70.8270 115 -70.6433
116 -70.5289 117 -70.5492 118 -70.6540 119 -71.1481 120 -70.7515
121 -77.2278 122 -75.7963 123 -75.7732 124 -75.8974 125 -75.9592
126 -76.8216 127 -76.0538 128 -76.1491 129 -76.1069 130 -76.1130
131 -77.2640 132 -76.0439 133 -75.8927 134 -75.4898 135 -75.7275
136 -77.1620 137 -75.8067 138 -75.9780 139 -75.9718 140 -75.8458
141 -77.0769 142 -76.6567 143 -76.4013 144 -76.0212 145 -75.9412
146 -37.9139 147 -38.0671 148 -37.5851 149 -37.5935 150 -37.7165
151 -37.7307 152 -37.4449 153 -37.4657 154 -37.7146 155 -37.6124
156 -38.3688 157 -38.1722 158 -37.2407 159 -37.3747 160 -36.9229
161 -37.2422 162 -37.2962 163 -37.3790 164 -37.5378 165 -37.4011
166 -38.2498 167 -38.0869 168 -37.2040 169 -37.6812 170 -37.3736
171 -37.3992 172 -37.5801 173 -37.6835 174 -37.9919 175 -37.8332
176 -38.1387 177 -38.2266 178 -37.2364 179 -37.6423 180 -37.3323
181 -37.1640 182 -37.8332 183 -38.0632 184 -38.1460 185 -37.7155
186 -38.2897 187 -38.3225 188 -37.6646 189 -37.7005 190 -37.5542
191 -37.7742 192 -36.8245 193 -36.9945 194 -37.2965 195 -37.5258
196 -39.8138 197 -36.7687
E-fermi : -0.3388 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9489 2.00000
2 -22.6479 2.00000
3 -22.6281 2.00000
4 -22.5865 2.00000
5 -22.5846 2.00000
6 -22.5365 2.00000
7 -22.5098 2.00000
8 -22.4898 2.00000
9 -22.4217 2.00000
10 -22.3959 2.00000
11 -22.3558 2.00000
12 -22.3527 2.00000
13 -22.3122 2.00000
14 -22.2471 2.00000
15 -22.1802 2.00000
16 -22.0587 2.00000
17 -22.0453 2.00000
18 -21.9351 2.00000
19 -21.8791 2.00000
20 -21.8477 2.00000
21 -21.8413 2.00000
22 -21.8151 2.00000
23 -21.7580 2.00000
24 -21.6953 2.00000
25 -21.4695 2.00000
26 -20.2406 2.00000
27 -19.9114 2.00000
28 -19.8500 2.00000
29 -19.8294 2.00000
30 -19.7320 2.00000
31 -19.6940 2.00000
32 -19.6890 2.00000
33 -19.6575 2.00000
34 -19.6159 2.00000
35 -19.3395 2.00000
36 -18.1206 2.00000
37 -18.0610 2.00000
38 -17.9321 2.00000
39 -17.8962 2.00000
40 -17.7062 2.00000
41 -17.2405 2.00000
42 -17.0902 2.00000
43 -17.0738 2.00000
44 -16.9299 2.00000
45 -16.8607 2.00000
46 -16.8041 2.00000
47 -16.7251 2.00000
48 -16.6480 2.00000
49 -16.5507 2.00000
50 -16.3523 2.00000
51 -15.9766 2.00000
52 -15.9109 2.00000
53 -15.8183 2.00000
54 -15.7097 2.00000
55 -15.5773 2.00000
56 -15.3210 2.00000
57 -15.2317 2.00000
58 -15.2112 2.00000
59 -15.0348 2.00000
60 -14.9637 2.00000
61 -14.9473 2.00000
62 -14.7372 2.00000
63 -14.7048 2.00000
64 -14.6778 2.00000
65 -14.3795 2.00000
66 -14.2905 2.00000
67 -14.2488 2.00000
68 -14.1827 2.00000
69 -14.1520 2.00000
70 -14.1309 2.00000
71 -14.0424 2.00000
72 -13.9887 2.00000
73 -13.9437 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 904.81754 904.81754 904.81754
Ewald -3835.10606 2.43286 -3035.55027 -202.80945 2226.05208 1107.58210
Hartree 5966.43437 9589.07132 6477.55954 -328.94445 1131.97705 204.26290
E(xc) -2772.83944 -2774.83692 -2772.60176 1.01822 5.74025 4.84968
Local -10768.70049-18323.95726-12139.33430 559.36228 -3287.71922 -1232.50056
n-local -1260.33021 -1259.03151 -1258.35108 -8.16434 -0.07170 -5.08892
augment 137.00521 139.35359 140.76903 -0.38737 2.31314 0.21313
Kinetic 11610.19811 11708.17888 11666.17712 -18.64409 -79.28226 -75.07224
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5209638 -13.9714964 -16.5141805 1.4307832 -0.9906543 4.2460824
in kB -12.2004767 -9.2035662 -10.8785307 0.9425123 -0.6525824 2.7970590
external PRESSURE = -10.7608579 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.323E+02 -.246E+02 0.341E+02 -.326E+02 0.292E+02 -.379E+02 0.285E+00 -.465E+01 0.376E+01 0.590E-03 -.589E-03 0.681E-03
0.405E+02 -.269E+02 0.346E+02 -.449E+02 0.275E+02 -.385E+02 0.440E+01 -.560E+00 0.390E+01 0.254E-03 -.347E-03 0.213E-03
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-.710E+02 -.870E+01 -.123E+02 0.766E+02 0.887E+01 0.140E+02 -.560E+01 -.173E+00 -.168E+01 -.801E-03 -.249E-03 -.125E-03
0.458E+02 -.279E+02 -.238E+02 -.502E+02 0.295E+02 0.274E+02 0.431E+01 -.156E+01 -.358E+01 0.476E-03 -.998E-04 -.242E-03
0.757E+02 -.191E+01 0.877E+01 -.813E+02 0.155E+01 -.104E+02 0.560E+01 0.358E+00 0.168E+01 0.779E-03 -.270E-03 -.575E-03
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0.479E+02 0.327E+02 -.589E+01 -.526E+02 -.363E+02 0.611E+01 0.468E+01 0.362E+01 -.227E+00 0.136E-03 -.140E-03 0.184E-03
0.656E+02 0.178E+02 0.125E+02 -.698E+02 -.199E+02 -.162E+02 0.418E+01 0.217E+01 0.375E+01 0.506E-03 -.168E-04 0.131E-03
0.653E+02 0.128E+02 -.861E+01 -.708E+02 -.130E+02 0.102E+02 0.557E+01 0.251E+00 -.158E+01 0.583E-03 -.344E-04 -.359E-03
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-.709E+02 -.872E+01 -.313E+02 0.766E+02 0.847E+01 0.300E+02 -.576E+01 0.247E+00 0.135E+01 -.404E-04 -.283E-03 -.198E-03
0.107E+02 -.681E+01 0.423E+02 -.982E+01 0.710E+01 -.482E+02 -.827E+00 -.290E+00 0.589E+01 0.367E-03 0.200E-03 -.353E-03
0.480E+02 -.335E+02 0.472E+02 -.518E+02 0.363E+02 -.506E+02 0.382E+01 -.280E+01 0.336E+01 -.154E-04 0.433E-03 -.255E-03
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0.555E+02 0.317E+02 0.181E+02 -.604E+02 -.351E+02 -.182E+02 0.486E+01 0.337E+01 0.993E-01 0.178E-04 0.215E-03 -.262E-04
0.414E+02 0.308E+02 0.391E+02 -.447E+02 -.353E+02 -.416E+02 0.322E+01 0.444E+01 0.244E+01 0.476E-05 -.874E-04 0.126E-03
0.476E+02 0.295E+02 0.121E+02 -.535E+02 -.295E+02 -.129E+02 0.589E+01 0.214E-01 0.845E+00 -.365E-04 -.709E-04 0.528E-03
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0.598E+01 -.261E+02 -.577E+02 -.767E+01 0.278E+02 0.629E+02 0.169E+01 -.165E+01 -.519E+01 -.111E-03 0.709E-05 0.146E-03
0.731E+02 0.117E+02 -.381E+00 -.788E+02 -.124E+02 0.154E+01 0.572E+01 0.793E+00 -.116E+01 0.857E-04 -.336E-04 0.264E-03
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-.412E+02 -.183E+02 0.144E+02 0.470E+02 0.194E+02 -.154E+02 -.577E+01 -.110E+01 0.101E+01 -.361E-03 -.338E-04 0.193E-03
-.406E+02 0.211E+02 0.631E+02 0.429E+02 -.224E+02 -.683E+02 -.233E+01 0.133E+01 0.525E+01 0.122E-03 0.211E-03 -.128E-03
0.243E+02 -.176E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.239E+01 -.136E+01 -.523E+01 0.669E-05 0.339E-04 0.262E-03
0.228E+02 0.496E+02 0.547E+02 -.228E+02 -.547E+02 -.577E+02 0.898E-01 0.505E+01 0.299E+01 -.181E-04 -.490E-03 -.350E-03
0.381E+02 0.215E+02 0.611E+02 -.417E+02 -.221E+02 -.657E+02 0.355E+01 0.630E+00 0.462E+01 -.353E-03 -.854E-03 -.693E-03
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-.279E+02 -.334E+02 -.465E+02 0.312E+02 0.338E+02 0.513E+02 -.335E+01 -.491E+00 -.476E+01 0.145E-03 -.200E-03 0.811E-04
0.376E+02 -.157E+02 -.442E+02 -.397E+02 0.171E+02 0.496E+02 0.206E+01 -.139E+01 -.535E+01 -.792E-03 0.367E-03 0.249E-03
0.438E+02 -.293E+02 -.179E+02 -.487E+02 0.324E+02 0.183E+02 0.483E+01 -.310E+01 -.444E+00 -.589E-03 0.205E-03 -.195E-03
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0.564E+02 0.260E+01 0.315E+02 -.620E+02 -.445E+01 -.358E+02 0.560E+01 0.184E+01 0.429E+01 0.179E-03 0.141E-03 0.333E-03
0.925E+01 -.179E+02 0.175E+02 -.122E+02 0.197E+02 -.224E+02 0.293E+01 -.181E+01 0.485E+01 -.596E-03 0.176E-03 -.765E-03
-----------------------------------------------------------------------------------------------
0.912E+01 0.567E+01 0.602E+02 0.234E-12 -.522E-12 0.104E-11 -.914E+01 -.569E+01 -.602E+02 -.506E-02 -.234E-01 0.475E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58954 5.97900 11.81908 -0.013210 -0.019102 0.004729
0.28987 6.67487 12.40969 0.007310 0.005104 0.006642
0.37796 7.94762 11.82751 -0.007367 -0.006831 -0.004885
12.76628 8.06274 10.79917 0.002646 -0.014821 0.012144
1.30556 8.88975 12.25575 0.008534 -0.006569 0.009097
2.12379 8.47414 13.29940 0.001420 0.004018 -0.000622
2.04950 7.19206 0.45996 0.005165 0.006333 -0.000922
1.13621 6.24109 0.02138 -0.000942 0.004588 -0.002936
2.90591 7.16277 1.67282 -0.005137 -0.017003 0.008814
3.02565 9.30401 0.73000 -0.006328 -0.008518 -0.009695
3.66549 9.06169 3.09602 -0.003073 -0.007553 0.003926
4.60100 10.08406 3.23766 -0.000416 -0.003506 -0.009664
4.68093 10.80070 4.43220 0.004367 0.004853 0.005764
3.81984 10.47271 5.47703 -0.001649 0.012072 0.016505
2.88701 9.43678 5.34291 -0.004053 0.000358 0.004935
2.80985 8.73149 4.15633 0.001818 0.004723 -0.001049
4.46491 12.27565 6.99171 0.006061 0.002147 0.005317
5.85352 12.37282 7.02338 -0.004556 0.000343 -0.003174
6.43853 0.03184 7.59225 0.001165 -0.003584 0.004247
5.63108 1.04382 8.11272 -0.001100 0.004839 0.002622
4.23821 0.95295 8.03899 -0.001516 -0.005986 0.001967
3.66043 13.30102 7.47528 -0.001024 -0.000204 -0.003989
7.18472 2.06956 9.80686 0.003838 -0.012016 0.005150
7.30306 3.44014 10.37510 0.009485 0.005992 0.014678
6.34654 4.25353 9.75975 0.001477 -0.006764 0.002092
5.66325 3.45585 8.72042 0.006465 -0.009170 0.000844
6.13894 5.58371 10.10971 0.008049 0.004503 0.004329
7.00799 6.06708 11.07904 -0.000430 -0.008274 -0.003000
7.98612 5.26234 11.66936 -0.001173 0.003020 0.001651
8.15836 3.91753 11.36232 -0.003027 -0.005238 -0.004296
8.83817 6.11966 12.52025 -0.006523 -0.003385 -0.002100
7.19871 7.46084 11.55924 -0.002681 0.008896 -0.002775
9.26488 8.57469 12.48637 0.000355 0.009926 -0.009432
10.27393 8.52095 0.04984 -0.003981 -0.010122 0.004210
11.26888 9.48813 0.06232 0.009847 0.009606 0.006136
11.23873 10.53322 12.54638 -0.002235 0.000772 -0.006096
10.19976 10.63083 11.62087 0.009383 0.008180 -0.001546
9.21391 9.65032 11.58515 -0.003679 -0.003528 -0.005798
12.60186 11.97291 0.38189 -0.004503 -0.003080 -0.010619
0.47074 12.09901 0.75723 0.020440 -0.002425 0.004699
0.79016 12.49368 2.06232 0.011806 0.002960 0.005156
13.23062 12.79506 2.95336 -0.003929 0.000273 0.011082
11.89638 12.77628 2.52357 0.009652 0.002863 0.008022
11.57733 12.35200 1.25081 -0.001476 0.002147 0.010748
12.57361 12.31284 5.24492 -0.000518 0.003985 -0.000885
12.62100 13.03129 6.52343 -0.005194 -0.013301 -0.007969
0.20508 0.47972 6.45983 0.002248 -0.000134 0.006544
0.69385 0.52883 5.03795 0.010235 0.005910 -0.014686
0.62258 1.17037 7.59416 -0.001406 0.000920 -0.004308
13.32027 0.96862 8.74057 -0.000924 -0.002964 0.006555
12.15496 0.20720 8.71349 -0.007749 -0.003631 -0.003775
11.79282 12.89252 7.62550 0.010477 0.012843 0.003472
11.45639 0.31600 10.00609 0.005274 0.000695 -0.008118
0.04877 1.49462 10.15482 -0.005971 0.010291 -0.001718
11.92492 1.47403 12.16774 0.006798 -0.002907 -0.004727
10.57587 1.48469 12.56785 0.006123 -0.001901 -0.004288
10.21418 1.92706 0.43524 -0.003865 -0.003978 -0.017967
11.18721 2.39294 1.32003 -0.001722 0.008320 0.015800
12.53185 2.35883 0.94529 0.006187 -0.005741 -0.023786
12.90237 1.89063 13.09109 -0.016295 0.001533 0.007637
9.78785 3.38840 3.06960 -0.015467 0.009101 -0.003891
8.84634 4.02766 2.25584 -0.002850 -0.003393 0.011278
7.77115 4.70739 2.83309 0.002906 -0.003111 -0.001171
7.62794 4.75369 4.21753 0.001649 -0.001674 -0.011734
8.56618 4.10064 5.02914 -0.009379 0.005719 0.007056
9.63533 3.41704 4.46412 0.005352 -0.005192 -0.009042
5.38799 5.38260 5.36896 0.003164 0.004556 -0.004840
5.11419 6.52361 6.31577 -0.002127 -0.003906 -0.000423
6.22486 7.37624 6.30698 0.000148 -0.008430 -0.006400
7.16849 6.88708 5.28021 -0.012803 -0.010773 -0.001230
6.37569 8.45257 7.17705 -0.001605 0.005647 0.004322
5.30803 8.65831 8.03817 0.000153 -0.002677 -0.001175
4.15292 7.87515 7.99785 -0.007666 -0.006706 -0.001450
4.02318 6.77481 7.14795 -0.000340 -0.001974 -0.005601
3.15307 8.49787 8.90985 -0.009973 0.000764 0.005014
5.11247 9.75639 9.01302 -0.015297 -0.000885 0.003298
3.05224 10.78848 9.97866 -0.006315 -0.003177 -0.001339
1.69041 10.94601 9.69904 0.004415 0.003684 0.003981
1.02381 12.11706 10.04780 0.000762 -0.008947 -0.002446
1.72969 13.19380 10.59146 -0.001076 -0.002053 0.000953
3.05744 12.99469 10.98376 -0.002500 -0.001905 0.001096
3.71189 11.79547 10.70419 -0.007532 -0.002609 0.001815
1.49577 3.64628 9.99968 -0.018439 -0.007885 -0.046321
0.09615 3.06874 10.15932 0.007572 -0.002968 0.000256
12.56761 3.59168 9.17392 0.006316 -0.003455 0.005184
12.96347 4.29775 8.08952 -0.011046 -0.004440 0.009173
0.90084 4.51973 7.80503 -0.005342 -0.004623 -0.001717
1.85985 4.17958 8.69576 -0.024523 -0.007669 0.007879
11.07099 5.85495 7.88484 -0.005967 0.011765 -0.006294
10.86517 6.98625 6.97648 0.006349 -0.008209 -0.008152
11.50983 6.70662 5.76229 -0.010800 0.014409 0.000830
12.29637 5.46087 5.94303 -0.006196 0.007931 -0.010288
11.38632 7.53905 4.65244 0.002738 -0.016693 0.010672
10.62947 8.68467 4.87533 -0.008330 0.015015 0.004780
10.10764 9.01105 6.12926 0.009339 -0.010489 0.005524
10.18447 8.16857 7.22582 -0.005299 0.001489 -0.000341
9.33425 10.26183 6.01312 -0.001982 -0.007970 -0.016328
10.10027 9.67668 3.90371 -0.008621 0.003680 0.014482
8.61637 11.70351 4.13696 0.011198 -0.009453 0.005420
7.81628 11.59064 2.99662 -0.009941 0.008270 -0.006606
7.02351 12.66266 2.58693 0.004788 0.009676 0.010184
7.03482 0.38054 3.33126 0.006094 -0.004608 0.007639
7.87782 0.50534 4.44087 -0.000455 0.000375 -0.004337
8.66958 12.91407 4.83907 -0.000563 0.007017 0.006145
5.58553 1.73840 1.93845 -0.001540 0.001849 -0.003096
4.39841 2.46791 2.04700 0.006299 -0.004470 0.019681
3.75088 2.87389 0.88307 -0.007955 0.005140 0.023818
4.26832 2.54662 13.03021 -0.002238 -0.000838 -0.017938
5.45142 1.81353 12.94594 -0.002901 0.001401 0.014388
6.13048 1.41677 0.69354 0.007080 -0.007874 0.001714
12.04827 6.87080 10.90320 -0.007629 -0.000240 -0.004999
3.41044 8.48004 1.82357 0.001300 -0.000209 0.007882
6.19528 2.15583 8.79261 0.001154 0.014520 0.010729
8.40024 7.45588 12.31165 0.002219 0.005321 -0.001656
13.41028 13.00754 4.35188 0.000190 -0.000163 -0.008866
12.28208 1.05634 10.85183 0.004921 0.011733 0.013324
6.69861 5.63556 4.86011 -0.003163 0.008188 0.011181
3.75568 9.66287 9.44965 -0.000149 -0.002187 -0.001344
12.04044 5.02367 7.28675 0.000565 -0.005824 0.004206
9.31113 10.58409 4.65269 0.012087 -0.017062 0.013682
3.77920 11.10377 6.69541 -0.002921 -0.005326 -0.003559
12.16204 4.85877 12.06869 0.005629 0.010774 -0.001043
12.52566 8.96410 10.00862 0.000864 0.007462 -0.008000
3.10551 6.23527 2.44247 -0.002529 0.011545 -0.005303
3.33569 10.47601 0.58627 -0.001771 -0.002057 -0.002244
12.27115 11.47457 12.53139 0.003365 -0.001198 -0.010980
7.76097 1.05322 10.15445 -0.005163 0.011071 0.003776
4.80827 3.83103 7.92973 -0.006341 0.001910 -0.006792
9.75769 5.76230 13.23873 0.006406 0.003155 0.003650
6.48540 8.42959 11.34430 0.008338 -0.003028 -0.000107
10.93812 2.77228 2.63137 0.012111 -0.006010 0.005777
11.96555 11.27900 5.00252 -0.000527 -0.002375 0.005372
1.52499 1.26423 4.53679 -0.007439 -0.009384 0.009289
10.34422 13.32852 10.25312 -0.008809 -0.002174 0.000407
2.26122 3.72642 10.96611 0.021760 0.002688 0.031283
1.23278 1.01287 10.79401 -0.000778 0.012138 0.002811
4.68816 4.43403 5.08166 -0.001586 -0.003781 -0.001210
8.16725 7.44262 4.84406 0.008513 0.006709 -0.003724
2.01363 8.09848 9.12141 0.008987 -0.001954 -0.004472
5.92399 10.59815 9.35023 0.008144 0.005113 -0.000492
6.21238 1.45575 3.13906 -0.007481 0.012324 0.001241
10.51668 5.64300 8.96213 0.000520 -0.007975 -0.003241
13.04699 4.90174 5.16291 -0.000461 -0.001881 -0.006906
8.77948 10.87504 6.92171 -0.007826 0.011431 0.014305
10.24398 9.70435 2.69680 0.003208 0.005004 -0.032370
1.34703 9.89622 11.84546 -0.000755 -0.006460 0.001416
1.04206 5.25588 0.47791 -0.003120 -0.008267 0.011326
5.24148 10.34817 2.39924 0.008630 0.003066 -0.003902
5.39198 11.61867 4.52940 0.003694 0.003927 -0.002940
2.20407 9.22499 6.16610 -0.002231 0.005299 -0.000429
2.06674 7.94316 4.03916 -0.003189 0.001787 0.000383
6.49431 11.56347 6.68144 0.003924 -0.002032 -0.001330
7.52193 0.08594 7.68199 0.008086 -0.002096 0.000991
3.61708 1.73840 8.46255 -0.002548 0.004450 0.004768
2.58267 13.15971 7.47032 0.006811 0.001711 0.000025
5.38030 6.20231 9.63344 -0.003649 0.002912 -0.004676
8.93530 3.30914 11.82599 -0.006829 0.008305 0.003527
10.29588 7.71884 0.77910 0.000539 0.001844 0.006704
12.04816 9.44761 0.82154 0.003023 0.003736 0.006445
10.15519 11.47161 10.93136 0.009025 -0.002216 0.003063
8.40718 9.73418 10.85768 0.009959 0.001438 -0.004553
1.26767 11.83791 0.06132 0.002379 -0.002602 -0.000006
1.83232 12.52358 2.38299 -0.009343 -0.003946 -0.007663
11.10002 13.07020 3.20670 -0.002237 0.001537 0.000194
10.53842 12.28657 0.93254 -0.010490 -0.000504 -0.003154
1.48830 1.82979 7.56520 0.006340 0.002425 -0.000525
10.93091 12.22378 7.65666 -0.003522 0.001914 -0.002442
9.80830 1.11258 11.89207 -0.004933 -0.003629 -0.004920
9.16789 1.88536 0.73465 -0.015565 -0.001868 -0.001185
13.29186 2.67467 1.66121 0.005966 0.005990 0.010111
0.48903 1.85080 12.83413 0.000667 0.000221 0.004074
8.98889 4.06202 1.17986 -0.000800 0.001532 -0.018287
7.05846 5.23735 2.19968 -0.002157 0.004183 -0.002956
8.46379 4.15465 6.11554 0.005345 -0.003737 -0.001857
10.37916 2.91826 5.08720 0.005659 -0.003860 -0.004795
7.25111 9.10136 7.18746 0.001443 0.003022 -0.003513
3.12669 6.15894 7.13073 0.000871 0.001624 -0.001812
1.11575 10.14557 9.23997 -0.002441 0.003392 0.000475
13.42589 12.14291 9.88473 -0.001365 0.004419 -0.002350
3.58622 0.32533 11.50024 0.000198 0.002617 0.000839
4.74988 11.67176 11.00027 -0.001151 0.000935 0.003939
13.23930 3.36766 11.17017 -0.001287 0.002607 0.005229
11.51138 3.42638 9.38286 0.011041 0.002540 -0.002360
1.17006 4.99154 6.86008 0.004204 0.001478 -0.012057
2.91142 4.39301 8.51276 0.025815 0.000148 -0.010166
11.82130 7.29417 3.68287 -0.007952 0.005539 -0.003096
9.73570 8.40927 8.19011 0.001068 -0.002434 -0.006618
7.78827 10.65098 2.44621 0.002810 -0.010443 -0.005677
6.36466 12.54775 1.72820 -0.009302 0.000751 -0.011565
7.86817 1.44312 4.99223 0.001877 0.000397 0.003678
9.30274 13.00737 5.71899 0.006763 -0.002672 0.004025
4.01638 2.72041 3.03747 0.004973 0.002654 -0.008811
2.83266 3.45789 0.96269 0.001528 0.003485 0.001224
5.86308 1.53057 11.97765 0.004627 -0.006579 -0.015514
7.06691 0.86590 0.61396 -0.006272 0.002707 -0.002557
11.26212 6.61830 10.29572 0.005999 -0.005717 0.003889
3.74498 2.86793 12.13208 -0.006060 -0.003000 -0.001331
-----------------------------------------------------------------------------------
total drift: -0.028005 -0.047089 0.018429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4399299098 eV
energy without entropy= -1428.4872923846 energy(sigma->0) = -1428.45571740
d Force = 0.1373034E-03[-0.382E-04, 0.313E-03] d Energy = 0.1500127E-03-0.127E-04
d Force = 0.4935170E+00[ 0.493E+00, 0.494E+00] d Ewald = 0.4935181E+00-0.112E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1574196E-03 (-0.3512132E-02)
number of electron 692.0000063 magnetization
augmentation part 29.5163869 magnetization
free energy = -0.142844008786E+04 energy without entropy= -0.142848736125E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.5742235E-04 (-0.7497484E-04)
number of electron 692.0000063 magnetization
augmentation part 29.5164707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9330
0.9330
free energy = -0.142844014529E+04 energy without entropy= -0.142848746952E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) : 0.4855989E-05 (-0.1864057E-05)
number of electron 692.0000063 magnetization
augmentation part 29.5164707 magnetization
free energy = -0.142844014043E+04 energy without entropy= -0.142848744191E+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 -57.1059 2 -55.1913 3 -55.2088 4 -57.1247 5 -55.0485
6 -55.2574 7 -55.2730 8 -55.1583 9 -57.1956 10 -57.2186
11 -55.3137 12 -54.3960 13 -54.2774 14 -55.8295 15 -54.3346
16 -54.4495 17 -55.6396 18 -54.2201 19 -54.3152 20 -55.3617
21 -54.3717 22 -54.2084 23 -57.3815 24 -55.4925 25 -55.4872
26 -57.4244 27 -55.3897 28 -55.4974 29 -55.4652 30 -55.3139
31 -57.3617 32 -57.4072 33 -55.2763 34 -54.0775 35 -54.0308
36 -55.3936 37 -53.8462 38 -54.1056 39 -55.5352 40 -54.1040
41 -54.2691 42 -55.2149 43 -54.2292 44 -54.0852 45 -57.2653
46 -55.2951 47 -55.3739 48 -57.2575 49 -55.2406 50 -55.4458
51 -55.2174 52 -55.1650 53 -56.9052 54 -57.4576 55 -55.3358
56 -54.1647 57 -54.2520 58 -55.6608 59 -54.1419 60 -54.2361
61 -55.9390 62 -54.3379 63 -54.5167 64 -55.3596 65 -54.6267
66 -54.4737 67 -57.1745 68 -55.3518 69 -55.3526 70 -57.2387
71 -55.1946 72 -55.2969 73 -55.3428 74 -55.2738 75 -57.2840
76 -57.1338 77 -55.2697 78 -54.1356 79 -54.1870 80 -55.7143
81 -54.0964 82 -54.1494 83 -56.4170 84 -54.9890 85 -54.9810
86 -56.0026 87 -55.1447 88 -54.5861 89 -57.8306 90 -55.5578
91 -55.5645 92 -57.6772 93 -55.3729 94 -55.4001 95 -55.3816
96 -55.3616 97 -57.3049 98 -57.2485 99 -55.3967 100 -54.4961
101 -54.3812 102 -55.8130 103 -54.2634 104 -54.4755 105 -55.4075
106 -53.7360 107 -53.8003 108 -53.5990 109 -53.9296 110 -53.9965
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116 -70.5297 117 -70.5486 118 -70.6540 119 -71.1490 120 -70.7517
121 -77.2278 122 -75.7988 123 -75.7713 124 -75.8984 125 -75.9585
126 -76.8238 127 -76.0549 128 -76.1474 129 -76.1068 130 -76.1143
131 -77.2637 132 -76.0434 133 -75.8937 134 -75.4882 135 -75.7254
136 -77.1629 137 -75.8068 138 -75.9768 139 -75.9733 140 -75.8449
141 -77.0783 142 -76.6570 143 -76.4011 144 -76.0205 145 -75.9402
146 -37.9135 147 -38.0673 148 -37.5847 149 -37.5940 150 -37.7179
151 -37.7306 152 -37.4447 153 -37.4655 154 -37.7151 155 -37.6123
156 -38.3677 157 -38.1712 158 -37.2401 159 -37.3755 160 -36.9246
161 -37.2424 162 -37.2976 163 -37.3808 164 -37.5372 165 -37.4007
166 -38.2512 167 -38.0873 168 -37.2036 169 -37.6811 170 -37.3735
171 -37.3981 172 -37.5804 173 -37.6833 174 -37.9913 175 -37.8331
176 -38.1378 177 -38.2269 178 -37.2362 179 -37.6430 180 -37.3322
181 -37.1636 182 -37.8342 183 -38.0631 184 -38.1457 185 -37.7157
186 -38.2893 187 -38.3224 188 -37.6635 189 -37.6986 190 -37.5540
191 -37.7752 192 -36.8243 193 -36.9947 194 -37.2944 195 -37.5253
196 -39.8162 197 -36.7681
E-fermi : -0.3388 XC(G=0): -7.3939 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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352 1.1962 -0.00000
353 1.6522 -0.00000
354 1.6705 -0.00000
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356 1.8440 -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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.449 -0.027 -0.316 -0.105 -0.003 -0.070
-4.357 2.232 0.283 0.049 0.242 0.067 0.002 0.046
-0.449 0.283 1.882 -0.203 0.248 0.203 -0.040 0.035
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-0.316 0.242 0.248 0.206 1.532 0.035 0.027 0.131
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-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 904.81754 904.81754 904.81754
Ewald -3835.74929 1.52991 -3034.65147 -202.63423 2225.66390 1107.92682
Hartree 5966.00324 9588.39692 6478.06308 -328.91119 1131.88443 204.48735
E(xc) -2772.83292 -2774.83069 -2772.59086 1.01912 5.73945 4.85020
Local -10767.65673-18322.40124-12140.71001 559.17699 -3287.29395 -1233.05006
n-local -1260.31887 -1259.02070 -1258.33112 -8.16298 -0.07077 -5.08538
augment 137.00597 139.35403 140.76814 -0.38828 2.31409 0.21249
Kinetic 11610.19658 11708.18674 11666.02802 -18.66988 -79.26286 -75.08581
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5344779 -13.9675023 -16.6066797 1.4295428 -1.0257098 4.2556174
in kB -12.2093789 -9.2009351 -10.9394635 0.9416952 -0.6756748 2.8033401
external PRESSURE = -10.7832592 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.912E+01 0.563E+01 0.602E+02 -.533E-13 0.121E-11 -.554E-12 -.917E+01 -.567E+01 -.602E+02 0.145E-01 -.240E-02 0.490E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58931 5.97861 11.81923 -0.004141 -0.007890 0.006863
0.28979 6.67459 12.40996 0.005104 0.005329 0.005092
0.37791 7.94728 11.82764 -0.005775 -0.006770 -0.003195
12.76617 8.06228 10.79926 0.005688 -0.005340 0.007425
1.30571 8.88943 12.25580 0.003852 -0.008946 0.005489
2.12394 8.47399 13.29942 0.000096 -0.000135 -0.000957
2.04960 7.19194 0.46012 0.000923 0.003480 -0.002930
1.13620 6.24095 0.02170 -0.002320 0.004423 -0.002748
2.90578 7.16268 1.67300 -0.004017 -0.012175 0.004728
3.02569 9.30379 0.72997 -0.003734 -0.004842 -0.010169
3.66544 9.06164 3.09598 -0.002709 -0.005669 0.006945
4.60105 10.08396 3.23762 0.000990 -0.001381 -0.007492
4.68104 10.80067 4.43226 0.003039 0.001539 0.002752
3.81980 10.47281 5.47708 0.002274 0.014522 0.015974
2.88696 9.43703 5.34306 -0.004963 -0.001084 -0.001010
2.80979 8.73172 4.15647 0.001973 0.003828 -0.004556
4.46498 12.27572 6.99170 0.004564 0.002532 0.006282
5.85358 12.37285 7.02344 -0.003443 -0.000622 -0.003109
6.43862 0.03180 7.59243 0.000697 -0.001703 0.006577
5.63110 1.04378 8.11299 0.003703 0.005963 0.003244
4.23826 0.95298 8.03918 -0.000048 -0.006153 0.002405
3.66055 13.30115 7.47531 -0.001231 -0.002335 -0.003774
7.18478 2.06959 9.80730 -0.000880 -0.008193 0.001252
7.30310 3.44020 10.37537 0.008714 0.008324 0.015051
6.34669 4.25359 9.75984 0.001692 -0.004120 0.003355
5.66350 3.45592 8.72053 0.001788 -0.009697 -0.003433
6.13911 5.58384 10.10978 0.005316 0.004504 0.001011
7.00805 6.06728 11.07915 -0.001192 -0.008749 -0.002816
7.98608 5.26262 11.66969 -0.003232 -0.003865 -0.002526
8.15825 3.91773 11.36260 -0.000018 -0.005394 0.000176
8.83808 6.11987 12.52044 -0.004512 -0.001043 0.000640
7.19870 7.46107 11.55921 0.001491 0.006519 -0.001445
9.26508 8.57487 12.48612 0.001820 0.010935 -0.007469
10.27401 8.52125 0.04984 -0.003209 -0.006362 0.001105
11.26906 9.48851 0.06230 0.004515 0.005557 0.003773
11.23903 10.53341 12.54614 -0.002143 -0.000226 -0.006306
10.20022 10.63094 11.62052 0.006901 0.002203 -0.001185
9.21428 9.65043 11.58477 -0.001440 -0.005650 -0.005090
12.60219 11.97297 0.38181 -0.005377 -0.003825 -0.013879
0.47110 12.09892 0.75720 0.015558 -0.002820 0.003554
0.79045 12.49359 2.06231 0.007500 0.002662 0.004856
13.23084 12.79504 2.95325 -0.002529 -0.000577 0.012283
11.89663 12.77628 2.52349 0.009702 0.003735 0.009258
11.57761 12.35204 1.25077 0.001040 0.000649 0.004789
12.57362 12.31290 5.24484 -0.000195 0.000454 -0.003476
12.62102 13.03132 6.52332 -0.003791 -0.011359 -0.007743
0.20519 0.47970 6.45985 0.002606 -0.001607 -0.000052
0.69408 0.52874 5.03782 0.004103 0.000776 -0.008792
0.62271 1.17041 7.59406 -0.003629 -0.001273 -0.002821
13.32036 0.96871 8.74042 -0.002414 -0.003664 0.006731
12.15501 0.20727 8.71326 -0.007135 -0.000223 0.002326
11.79279 12.89263 7.62534 0.011696 0.014228 0.003034
11.45645 0.31617 10.00598 -0.000168 -0.003018 -0.012948
0.04887 1.49475 10.15465 -0.008441 0.008654 -0.000444
11.92492 1.47396 12.16762 0.005181 -0.001129 -0.001396
10.57584 1.48456 12.56778 0.007233 -0.002972 -0.007875
10.21418 1.92692 0.43512 -0.002869 -0.002772 -0.013364
11.18720 2.39284 1.32002 -0.002578 0.007575 0.016373
12.53184 2.35872 0.94528 0.003767 -0.004778 -0.019969
12.90227 1.89061 13.09113 -0.011183 -0.000824 0.000835
9.78777 3.38836 3.06941 -0.014426 0.008041 0.002156
8.84631 4.02762 2.25571 -0.002643 -0.003013 0.010630
7.77119 4.70740 2.83297 0.000474 -0.001450 0.000492
7.62784 4.75373 4.21741 0.000786 -0.000862 -0.009100
8.56609 4.10071 5.02911 -0.008498 0.004493 0.003467
9.63523 3.41703 4.46398 0.000752 -0.001965 -0.008751
5.38773 5.38267 5.36884 0.003011 0.004259 -0.005171
5.11389 6.52365 6.31559 -0.003001 -0.003289 -0.000104
6.22458 7.37623 6.30681 -0.002072 -0.004605 -0.003562
7.16815 6.88719 5.28023 -0.005287 -0.013274 -0.007743
6.37539 8.45253 7.17692 -0.001797 0.007144 0.005635
5.30778 8.65821 8.03816 0.000220 0.000169 -0.000079
4.15263 7.87511 7.99788 -0.005547 -0.006760 -0.003540
4.02294 6.77486 7.14782 -0.002713 -0.001565 -0.004628
3.15283 8.49778 8.90993 -0.006276 0.002798 0.004590
5.11223 9.75636 9.01309 -0.012941 -0.000289 0.002626
3.05204 10.78839 9.97883 -0.004735 -0.003149 -0.000744
1.69027 10.94603 9.69911 0.003109 0.001799 0.003394
1.02376 12.11712 10.04782 0.000593 -0.007742 -0.002376
1.72961 13.19384 10.59152 -0.000396 -0.001173 0.001476
3.05730 12.99462 10.98395 -0.002090 -0.001230 0.001940
3.71168 11.79536 10.70444 -0.007556 -0.003990 0.002334
1.49580 3.64616 9.99929 -0.001799 -0.002413 -0.025208
0.09630 3.06892 10.15925 0.006272 -0.006547 -0.002295
12.56771 3.59173 9.17387 0.002950 -0.002450 0.005453
12.96335 4.29772 8.08940 -0.005745 -0.003287 0.003678
0.90087 4.51944 7.80465 -0.010562 -0.002613 -0.005784
1.85986 4.17944 8.69537 -0.021687 -0.011222 0.009280
11.07096 5.85494 7.88476 -0.006338 0.010109 -0.008145
10.86498 6.98606 6.97640 0.003872 -0.001570 -0.008854
11.50959 6.70654 5.76215 -0.011975 0.012940 0.001105
12.29617 5.46081 5.94285 -0.004913 0.006854 -0.014144
11.38612 7.53894 4.65236 0.000953 -0.013216 0.007900
10.62933 8.68472 4.87528 -0.005465 0.009673 0.004363
10.10755 9.01093 6.12925 0.006640 -0.007284 0.003664
10.18430 8.16849 7.22575 -0.004372 -0.003119 0.001035
9.33414 10.26169 6.01312 -0.005684 -0.000786 -0.008019
10.10024 9.67683 3.90378 -0.008328 0.004151 0.004433
8.61642 11.70367 4.13713 0.011013 -0.011493 0.005518
7.81631 11.59071 2.99679 -0.008958 0.006297 -0.006719
7.02363 12.66272 2.58710 -0.000641 0.014722 0.006761
7.03489 0.38076 3.33137 0.008743 -0.008996 0.007095
7.87801 0.50531 4.44094 -0.003814 0.006952 -0.003946
8.66969 12.91415 4.83927 0.000169 0.005149 0.005823
5.58562 1.73849 1.93864 0.001815 0.001281 -0.007882
4.39868 2.46806 2.04726 0.000948 -0.000459 0.020053
3.75094 2.87389 0.88341 -0.006176 0.005011 0.015378
4.26814 2.54657 13.03027 -0.003021 -0.001604 -0.012094
5.45125 1.81342 12.94599 -0.001302 -0.000241 0.008618
6.13042 1.41676 0.69356 0.007045 -0.008247 0.003494
12.04820 6.87045 10.90326 -0.004547 -0.002322 -0.000759
3.41039 8.47988 1.82353 0.002819 0.003234 0.013085
6.19536 2.15586 8.79293 0.000506 0.011527 0.009939
8.40026 7.45613 12.31160 0.004228 0.005257 -0.000966
13.41044 13.00743 4.35179 0.000624 0.000784 -0.007226
12.28203 1.05646 10.85164 0.008530 0.013529 0.014860
6.69841 5.63553 4.86018 -0.000906 0.008894 0.008445
3.75547 9.66276 9.44979 0.000023 -0.001723 -0.000950
12.04037 5.02369 7.28647 0.001685 -0.009925 0.011099
9.31111 10.58422 4.65281 0.013625 -0.019784 0.012906
3.77915 11.10383 6.69545 -0.001142 -0.002157 -0.003063
12.16193 4.85854 12.06893 0.000976 0.002041 0.000982
12.52574 8.96375 10.00858 0.001523 -0.000258 -0.003810
3.10543 6.23540 2.44272 -0.002586 0.005417 0.000773
3.33580 10.47581 0.58616 -0.001357 -0.004379 -0.002248
12.27138 11.47468 12.53103 0.007576 0.003706 -0.004136
7.76088 1.05330 10.15493 -0.002567 0.006061 0.007380
4.80856 3.83104 7.92963 -0.001561 0.001358 -0.004013
9.75752 5.76256 13.23911 0.004328 0.004488 0.003541
6.48545 8.42978 11.34431 0.005735 0.000733 -0.001181
10.93810 2.77218 2.63147 0.011869 -0.007297 0.000408
11.96555 11.27900 5.00245 0.000649 0.000405 0.005845
1.52520 1.26398 4.53667 -0.001563 -0.005728 0.006117
10.34417 13.32864 10.25286 -0.005024 0.000072 -0.000332
2.26150 3.72653 10.96604 0.006539 0.001004 0.009003
1.23277 1.01304 10.79395 -0.000116 0.009465 0.002156
4.68791 4.43411 5.08145 -0.002568 -0.002619 -0.001830
8.16702 7.44268 4.84401 0.003127 0.005626 -0.001818
2.01345 8.09847 9.12149 0.004434 -0.003346 -0.003205
5.92380 10.59816 9.35028 0.004515 0.002808 -0.001109
6.21244 1.45599 3.13917 -0.003204 0.008571 0.002863
10.51676 5.64292 8.96206 0.000383 -0.008256 -0.002000
13.04670 4.90170 5.16256 -0.002883 -0.001067 -0.005603
8.77944 10.87502 6.92187 -0.003867 0.005511 0.007433
10.24398 9.70459 2.69675 0.002240 0.005339 -0.021616
1.34713 9.89581 11.84540 -0.000381 -0.004969 0.000886
1.04189 5.25574 0.47830 -0.002246 -0.006626 0.011412
5.24163 10.34804 2.39917 0.007236 0.002417 -0.001850
5.39210 11.61860 4.52934 0.004267 0.004375 -0.002396
2.20389 9.22536 6.16606 -0.003489 0.004988 0.001858
2.06660 7.94349 4.03925 -0.003791 0.001467 0.000953
6.49435 11.56346 6.68147 0.003728 -0.001496 -0.000994
7.52206 0.08581 7.68228 0.006562 -0.001939 0.000977
3.61716 1.73837 8.46283 -0.003120 0.005074 0.005058
2.58282 13.15988 7.47036 0.005553 0.001361 -0.000165
5.38047 6.20249 9.63335 -0.001176 0.000951 -0.003234
8.93515 3.30926 11.82646 -0.008816 0.010011 0.002410
10.29586 7.71923 0.77921 0.000540 0.001947 0.007022
12.04814 9.44799 0.82160 0.005075 0.004234 0.008007
10.15571 11.47147 10.93092 0.009474 0.001116 0.000571
8.40764 9.73421 10.85720 0.010057 0.001672 -0.005045
1.26796 11.83778 0.06131 0.003726 -0.002906 -0.000709
1.83249 12.52340 2.38296 -0.006023 -0.003781 -0.006232
11.10021 13.07021 3.20658 -0.001520 0.001537 0.000245
10.53874 12.28669 0.93240 -0.011095 -0.000633 -0.003167
1.48839 1.82969 7.56516 0.009194 0.004552 -0.000992
10.93087 12.22400 7.65647 -0.005300 0.000658 -0.002209
9.80825 1.11247 11.89192 -0.003765 -0.003195 -0.003690
9.16791 1.88518 0.73454 -0.016176 -0.001856 -0.001001
13.29183 2.67450 1.66125 0.006192 0.005995 0.009869
0.48902 1.85088 12.83416 -0.001880 0.000187 0.004653
8.98889 4.06204 1.17977 -0.000846 0.001542 -0.019612
7.05857 5.23749 2.19960 -0.002334 0.004140 -0.003667
8.46371 4.15474 6.11553 0.005483 -0.003897 -0.002730
10.37895 2.91832 5.08710 0.008062 -0.005455 -0.003655
7.25081 9.10137 7.18738 0.000886 0.002511 -0.003813
3.12638 6.15909 7.13076 0.001284 0.001246 -0.002679
1.11554 10.14562 9.23999 -0.001852 0.004342 0.001091
13.42591 12.14314 9.88461 -0.003097 0.004134 -0.002653
3.58614 0.32524 11.50043 -0.000104 0.002213 0.000901
4.74965 11.67155 11.00060 -0.001675 0.001016 0.003979
13.23948 3.36767 11.17010 -0.001025 0.003468 0.006556
11.51147 3.42643 9.38285 0.011109 0.002297 -0.001618
1.16997 4.99118 6.85952 0.003850 -0.000323 -0.009475
2.91146 4.39267 8.51226 0.025823 0.000098 -0.010181
11.82113 7.29408 3.68276 -0.008483 0.005653 -0.001934
9.73544 8.40921 8.19001 0.001501 -0.002700 -0.006955
7.78823 10.65093 2.44645 0.003018 -0.008145 -0.004356
6.36462 12.54776 1.72834 -0.007132 0.000965 -0.009079
7.86826 1.44305 4.99231 0.002494 0.001662 0.004763
9.30278 13.00735 5.71919 0.007287 -0.002137 0.004942
4.01668 2.72076 3.03774 0.006140 0.002089 -0.010016
2.83278 3.45792 0.96292 0.000547 0.004006 0.002668
5.86284 1.53030 11.97747 0.002283 -0.005066 -0.008980
7.06683 0.86586 0.61387 -0.006344 0.002719 -0.002299
11.26226 6.61789 10.29582 0.001059 -0.006575 -0.000032
3.74466 2.86771 12.13208 -0.005616 -0.003062 0.000914
-----------------------------------------------------------------------------------
total drift: -0.036979 -0.047816 0.014132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4401404306 eV
energy without entropy= -1428.4874419118 energy(sigma->0) = -1428.45590759
d Force = 0.2041496E-03[ 0.177E-03, 0.232E-03] d Energy = 0.2105209E-03-0.637E-05
d Force = 0.6473728E+00[ 0.647E+00, 0.647E+00] d Ewald = 0.6473731E+00-0.297E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000211 1 .order -0.000204 -0.000232 -0.000177
(g-gl).g = 0.180E-02 g.g = 0.157E-02 gl.gl = 0.145E-02
g(Force) = 0.157E-02 g(Stress)= 0.000E+00 ortho =-0.117E-03
gamma = 1.23676
trial = 0.16215
opt step = 0.64859 (harmonic = 0.68424) maximal distance =0.00209088
next E = -1428.440419 (d E = -0.00049)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2798490E-03 (-0.3135954E-01)
number of electron 692.0000066 magnetization
augmentation part 29.5150947 magnetization
free energy = -0.142843986544E+04 energy without entropy= -0.142848699036E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.4921120E-03 (-0.6473421E-03)
number of electron 692.0000066 magnetization
augmentation part 29.5152930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9589
0.9589
free energy = -0.142844035755E+04 energy without entropy= -0.142848756924E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.4112770E-04 (-0.1836770E-04)
number of electron 692.0000066 magnetization
augmentation part 29.5153371 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4782
0.9516 2.0049
free energy = -0.142844031642E+04 energy without entropy= -0.142848749111E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.7689814E-06 (-0.1085074E-04)
number of electron 692.0000066 magnetization
augmentation part 29.5150612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
2.3124 0.9208 0.9208
free energy = -0.142844031565E+04 energy without entropy= -0.142848746778E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) : 0.5845504E-06 (-0.1571096E-05)
number of electron 692.0000066 magnetization
augmentation part 29.5150612 magnetization
free energy = -0.142844031507E+04 energy without entropy= -0.142848744656E+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 -57.1076 2 -55.1909 3 -55.2092 4 -57.1256 5 -55.0489
6 -55.2570 7 -55.2724 8 -55.1579 9 -57.1944 10 -57.2181
11 -55.3146 12 -54.3972 13 -54.2785 14 -55.8301 15 -54.3347
16 -54.4502 17 -55.6403 18 -54.2209 19 -54.3162 20 -55.3626
21 -54.3722 22 -54.2089 23 -57.3819 24 -55.4924 25 -55.4877
26 -57.4241 27 -55.3903 28 -55.4976 29 -55.4656 30 -55.3145
31 -57.3614 32 -57.4069 33 -55.2761 34 -54.0776 35 -54.0300
36 -55.3926 37 -53.8446 38 -54.1054 39 -55.5354 40 -54.1043
41 -54.2689 42 -55.2153 43 -54.2297 44 -54.0864 45 -57.2652
46 -55.2954 47 -55.3739 48 -57.2578 49 -55.2399 50 -55.4459
51 -55.2173 52 -55.1647 53 -56.9049 54 -57.4597 55 -55.3359
56 -54.1644 57 -54.2519 58 -55.6600 59 -54.1417 60 -54.2365
61 -55.9377 62 -54.3368 63 -54.5161 64 -55.3592 65 -54.6261
66 -54.4723 67 -57.1734 68 -55.3519 69 -55.3529 70 -57.2382
71 -55.1954 72 -55.2975 73 -55.3429 74 -55.2737 75 -57.2845
76 -57.1346 77 -55.2707 78 -54.1363 79 -54.1875 80 -55.7151
81 -54.0974 82 -54.1503 83 -56.4184 84 -54.9928 85 -54.9832
86 -56.0050 87 -55.1469 88 -54.5887 89 -57.8318 90 -55.5582
91 -55.5646 92 -57.6771 93 -55.3736 94 -55.4014 95 -55.3819
96 -55.3623 97 -57.3046 98 -57.2491 99 -55.3965 100 -54.4967
101 -54.3821 102 -55.8137 103 -54.2626 104 -54.4749 105 -55.4077
106 -53.7353 107 -53.8003 108 -53.5992 109 -53.9304 110 -53.9967
111 -70.2328 112 -70.5695 113 -70.8645 114 -70.8254 115 -70.6422
116 -70.5315 117 -70.5478 118 -70.6544 119 -71.1509 120 -70.7532
121 -77.2288 122 -75.8031 123 -75.7688 124 -75.8993 125 -75.9569
126 -76.8213 127 -76.0571 128 -76.1456 129 -76.1064 130 -76.1153
131 -77.2622 132 -76.0424 133 -75.8960 134 -75.4860 135 -75.7212
136 -77.1645 137 -75.8056 138 -75.9754 139 -75.9749 140 -75.8445
141 -77.0796 142 -76.6588 143 -76.3998 144 -76.0179 145 -75.9387
146 -37.9147 147 -38.0653 148 -37.5829 149 -37.5949 150 -37.7211
151 -37.7306 152 -37.4442 153 -37.4647 154 -37.7165 155 -37.6137
156 -38.3651 157 -38.1684 158 -37.2401 159 -37.3765 160 -36.9263
161 -37.2425 162 -37.2984 163 -37.3834 164 -37.5380 165 -37.4020
166 -38.2546 167 -38.0890 168 -37.2011 169 -37.6808 170 -37.3739
171 -37.3954 172 -37.5801 173 -37.6825 174 -37.9901 175 -37.8340
176 -38.1377 177 -38.2260 178 -37.2356 179 -37.6443 180 -37.3322
181 -37.1637 182 -37.8390 183 -38.0648 184 -38.1438 185 -37.7167
186 -38.2883 187 -38.3223 188 -37.6625 189 -37.6953 190 -37.5530
191 -37.7765 192 -36.8224 193 -36.9947 194 -37.2891 195 -37.5242
196 -39.8226 197 -36.7664
E-fermi : -0.3383 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9507 2.00000
2 -22.6493 2.00000
3 -22.6286 2.00000
4 -22.5837 2.00000
5 -22.5828 2.00000
6 -22.5371 2.00000
7 -22.5133 2.00000
8 -22.4856 2.00000
9 -22.4208 2.00000
10 -22.3943 2.00000
11 -22.3560 2.00000
12 -22.3511 2.00000
13 -22.3134 2.00000
14 -22.2430 2.00000
15 -22.1832 2.00000
16 -22.0599 2.00000
17 -22.0470 2.00000
18 -21.9268 2.00000
19 -21.8824 2.00000
20 -21.8500 2.00000
21 -21.8418 2.00000
22 -21.8127 2.00000
23 -21.7535 2.00000
24 -21.6961 2.00000
25 -21.4473 2.00000
26 -20.2425 2.00000
27 -19.9094 2.00000
28 -19.8491 2.00000
29 -19.8287 2.00000
30 -19.7312 2.00000
31 -19.6933 2.00000
32 -19.6908 2.00000
33 -19.6557 2.00000
34 -19.6150 2.00000
35 -19.3425 2.00000
36 -18.1211 2.00000
37 -18.0600 2.00000
38 -17.9327 2.00000
39 -17.8961 2.00000
40 -17.7054 2.00000
41 -17.2426 2.00000
42 -17.0895 2.00000
43 -17.0734 2.00000
44 -16.9306 2.00000
45 -16.8602 2.00000
46 -16.8036 2.00000
47 -16.7259 2.00000
48 -16.6478 2.00000
49 -16.5498 2.00000
50 -16.3505 2.00000
51 -15.9780 2.00000
52 -15.9105 2.00000
53 -15.8183 2.00000
54 -15.7100 2.00000
55 -15.5778 2.00000
56 -15.3219 2.00000
57 -15.2317 2.00000
58 -15.2101 2.00000
59 -15.0346 2.00000
60 -14.9637 2.00000
61 -14.9480 2.00000
62 -14.7374 2.00000
63 -14.7054 2.00000
64 -14.6772 2.00000
65 -14.3796 2.00000
66 -14.2905 2.00000
67 -14.2476 2.00000
68 -14.1817 2.00000
69 -14.1518 2.00000
70 -14.1318 2.00000
71 -14.0428 2.00000
72 -13.9896 2.00000
73 -13.9450 2.00000
74 -13.9317 2.00000
75 -13.8819 2.00000
76 -13.8224 2.00000
77 -13.6658 2.00000
78 -13.5885 2.00000
79 -13.4459 2.00000
80 -13.3351 2.00000
81 -12.9976 2.00000
82 -12.8752 2.00000
83 -12.8445 2.00000
84 -12.7476 2.00000
85 -12.6146 2.00000
86 -12.5254 2.00000
87 -12.5128 2.00000
88 -12.4574 2.00000
89 -12.4017 2.00000
90 -12.2412 2.00000
91 -12.1299 2.00000
92 -11.9583 2.00000
93 -11.9262 2.00000
94 -11.7011 2.00000
95 -11.6646 2.00000
96 -11.5725 2.00000
97 -11.4173 2.00000
98 -11.4045 2.00000
99 -11.2731 2.00000
100 -11.1681 2.00000
101 -11.1265 2.00000
102 -11.0239 2.00000
103 -10.9966 2.00000
104 -10.9532 2.00000
105 -10.9343 2.00000
106 -10.8531 2.00000
107 -10.7905 2.00000
108 -10.6436 2.00000
109 -10.6083 2.00000
110 -10.5238 2.00000
111 -10.5006 2.00000
112 -10.4849 2.00000
113 -10.3747 2.00000
114 -10.3330 2.00000
115 -10.2932 2.00000
116 -10.2277 2.00000
117 -10.2184 2.00000
118 -10.1575 2.00000
119 -10.1351 2.00000
120 -10.0579 2.00000
121 -10.0055 2.00000
122 -9.9611 2.00000
123 -9.8732 2.00000
124 -9.7520 2.00000
125 -9.6664 2.00000
126 -9.5275 2.00000
127 -9.4237 2.00000
128 -9.3724 2.00000
129 -9.2808 2.00000
130 -9.1714 2.00000
131 -9.1324 2.00000
132 -9.0698 2.00000
133 -9.0551 2.00000
134 -8.9975 2.00000
135 -8.9064 2.00000
136 -8.8119 2.00000
137 -8.7715 2.00000
138 -8.7539 2.00000
139 -8.7397 2.00000
140 -8.6606 2.00000
141 -8.6511 2.00000
142 -8.4237 2.00000
143 -8.3568 2.00000
144 -8.3035 2.00000
145 -8.2361 2.00000
146 -8.0944 2.00000
147 -8.0612 2.00000
148 -8.0379 2.00000
149 -7.9682 2.00000
150 -7.8647 2.00000
151 -7.8181 2.00000
152 -7.8016 2.00000
153 -7.7508 2.00000
154 -7.7392 2.00000
155 -7.6708 2.00000
156 -7.6281 2.00000
157 -7.5835 2.00000
158 -7.5280 2.00000
159 -7.4839 2.00000
160 -7.3811 2.00000
161 -7.3444 2.00000
162 -7.3001 2.00000
163 -7.2544 2.00000
164 -7.1690 2.00000
165 -7.1500 2.00000
166 -7.1129 2.00000
167 -7.0956 2.00000
168 -7.0761 2.00000
169 -7.0696 2.00000
170 -7.0568 2.00000
171 -7.0062 2.00000
172 -6.9841 2.00000
173 -6.9723 2.00000
174 -6.9613 2.00000
175 -6.9199 2.00000
176 -6.8873 2.00000
177 -6.8691 2.00000
178 -6.8462 2.00000
179 -6.8096 2.00000
180 -6.7750 2.00000
181 -6.7655 2.00000
182 -6.7493 2.00000
183 -6.6998 2.00000
184 -6.6919 2.00000
185 -6.6420 2.00000
186 -6.6377 2.00000
187 -6.6137 2.00000
188 -6.5895 2.00000
189 -6.5390 2.00000
190 -6.5265 2.00000
191 -6.4731 2.00000
192 -6.4321 2.00000
193 -6.4116 2.00000
194 -6.3889 2.00000
195 -6.3522 2.00000
196 -6.3335 2.00000
197 -6.3290 2.00000
198 -6.3106 2.00000
199 -6.2910 2.00000
200 -6.2459 2.00000
201 -6.2274 2.00000
202 -6.1817 2.00000
203 -6.1474 2.00000
204 -6.1343 2.00000
205 -6.1023 2.00000
206 -6.0776 2.00000
207 -6.0636 2.00000
208 -6.0525 2.00000
209 -6.0054 2.00000
210 -5.9814 2.00000
211 -5.9619 2.00000
212 -5.9481 2.00000
213 -5.9052 2.00000
214 -5.8957 2.00000
215 -5.8708 2.00000
216 -5.8598 2.00000
217 -5.8440 2.00000
218 -5.8194 2.00000
219 -5.8082 2.00000
220 -5.7785 2.00000
221 -5.7523 2.00000
222 -5.7241 2.00000
223 -5.7069 2.00000
224 -5.6637 2.00000
225 -5.6436 2.00000
226 -5.6331 2.00000
227 -5.5919 2.00000
228 -5.5704 2.00000
229 -5.5281 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 904.81754 904.81754 904.81754
Ewald -3837.67985 -1.17965 -3031.95378 -202.10851 2224.49940 1108.95939
Hartree 5964.77474 9586.31230 6479.49718 -328.84084 1131.54661 205.16177
E(xc) -2772.81257 -2774.81062 -2772.55863 1.02153 5.73675 4.85129
Local -10764.62993-18317.68422-12144.75187 558.65048 -3285.96159 -1234.69299
n-local -1260.27855 -1258.99290 -1258.27903 -8.17155 -0.06262 -5.08115
augment 137.00403 139.35239 140.75929 -0.38971 2.31694 0.20989
Kinetic 11610.19310 11708.21583 11665.57972 -18.72221 -79.21936 -75.11899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6114923 -13.9693290 -16.8895719 1.4391990 -1.1438813 4.2892314
in kB -12.2601113 -9.2021385 -11.1258156 0.9480562 -0.7535190 2.8254830
external PRESSURE = -10.8626885 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.412E+02 -.182E+02 0.144E+02 0.470E+02 0.193E+02 -.155E+02 -.577E+01 -.110E+01 0.101E+01 -.643E-04 -.276E-03 -.426E-03
-.406E+02 0.211E+02 0.631E+02 0.429E+02 -.224E+02 -.683E+02 -.233E+01 0.133E+01 0.525E+01 -.329E-04 -.155E-03 0.744E-04
0.243E+02 -.176E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.239E+01 -.136E+01 -.523E+01 -.185E-03 -.135E-03 -.980E-04
0.228E+02 0.496E+02 0.547E+02 -.229E+02 -.547E+02 -.577E+02 0.912E-01 0.504E+01 0.299E+01 -.290E-03 -.149E-03 0.199E-03
0.381E+02 0.215E+02 0.610E+02 -.416E+02 -.221E+02 -.656E+02 0.355E+01 0.629E+00 0.462E+01 -.305E-03 0.632E-04 0.668E-04
-.452E+00 -.457E+02 -.371E+02 0.369E+00 0.508E+02 0.400E+02 0.867E-01 -.508E+01 -.294E+01 -.148E-03 -.355E-03 -.242E-03
-.279E+02 -.333E+02 -.466E+02 0.312E+02 0.338E+02 0.513E+02 -.335E+01 -.488E+00 -.477E+01 -.255E-03 -.434E-04 -.192E-03
0.376E+02 -.157E+02 -.442E+02 -.396E+02 0.171E+02 0.495E+02 0.205E+01 -.139E+01 -.534E+01 0.260E-03 -.788E-04 -.592E-05
0.438E+02 -.293E+02 -.178E+02 -.487E+02 0.324E+02 0.183E+02 0.483E+01 -.310E+01 -.441E+00 -.626E-04 0.915E-04 0.126E-03
-.141E+02 0.263E+02 0.246E+02 0.163E+02 -.278E+02 -.297E+02 -.218E+01 0.154E+01 0.507E+01 0.115E-04 -.172E-03 -.340E-03
-.399E+02 0.361E+02 0.208E+02 0.448E+02 -.390E+02 -.213E+02 -.494E+01 0.292E+01 0.485E+00 -.429E-04 -.853E-05 0.192E-03
0.564E+02 0.266E+01 0.315E+02 -.621E+02 -.452E+01 -.358E+02 0.561E+01 0.185E+01 0.431E+01 0.180E-03 -.223E-03 0.818E-04
0.925E+01 -.178E+02 0.175E+02 -.122E+02 0.196E+02 -.223E+02 0.293E+01 -.181E+01 0.485E+01 -.375E-04 -.246E-03 -.978E-04
-----------------------------------------------------------------------------------------------
0.925E+01 0.564E+01 0.604E+02 0.339E-12 0.529E-12 0.583E-12 -.926E+01 -.566E+01 -.603E+02 -.234E-01 -.138E-01 -.165E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58862 5.97744 11.81969 0.025779 0.029964 0.013046
0.28955 6.67375 12.41075 -0.000227 0.005816 0.000050
0.37775 7.94626 11.82804 0.000497 -0.003128 0.000751
12.76585 8.06090 10.79955 0.013281 0.025951 -0.009384
1.30618 8.88847 12.25598 -0.013928 -0.016232 -0.005805
2.12440 8.47352 13.29949 -0.005565 -0.012588 -0.001406
2.04987 7.19156 0.46061 -0.012368 -0.004694 -0.010427
1.13616 6.24054 0.02268 -0.005837 0.002909 -0.006710
2.90539 7.16240 1.67355 -0.002361 0.003359 -0.009537
3.02581 9.30314 0.72987 0.003541 0.010981 -0.010875
3.66530 9.06148 3.09586 -0.002330 -0.000550 0.016249
4.60120 10.08365 3.23748 0.004792 0.005345 -0.000364
4.68135 10.80059 4.43244 -0.005313 -0.009318 -0.008901
3.81967 10.47310 5.47724 0.015925 0.023351 0.012938
2.88682 9.43776 5.34352 -0.007710 -0.011352 -0.019762
2.80960 8.73241 4.15688 0.004110 0.000003 -0.015329
4.46518 12.27594 6.99168 -0.000249 0.003467 0.009123
5.85375 12.37293 7.02363 -0.000140 -0.002665 -0.003388
6.43890 0.03169 7.59300 -0.002520 0.003051 0.009802
5.63115 1.04364 8.11382 0.019561 0.010910 0.003753
4.23841 0.95310 8.03973 0.004380 -0.005708 0.001951
3.66092 13.30154 7.47538 -0.003191 -0.009486 -0.005267
7.18497 2.06970 9.80862 -0.014707 0.005217 -0.011265
7.30322 3.44037 10.37617 0.008352 0.016485 0.015937
6.34714 4.25378 9.76012 0.001544 0.005604 0.007105
5.66427 3.45612 8.72085 -0.013493 -0.010885 -0.015713
6.13963 5.58421 10.11001 -0.003734 0.004776 -0.008736
7.00822 6.06790 11.07945 -0.003334 -0.010779 -0.002556
7.98598 5.26346 11.67070 -0.008236 -0.023746 -0.015964
8.15794 3.91831 11.36344 0.011325 -0.003663 0.012628
8.83782 6.12051 12.52102 0.003277 0.007167 0.009528
7.19866 7.46178 11.55913 0.013705 -0.003250 0.003332
9.26569 8.57540 12.48540 0.004294 0.014243 -0.002116
10.27426 8.52214 0.04986 0.001408 0.004881 -0.008556
11.26960 9.48964 0.06222 -0.016557 -0.010586 -0.003293
11.23991 10.53397 12.54543 -0.001825 -0.003487 -0.002464
10.20159 10.63126 11.61947 -0.004718 -0.014864 0.002327
9.21539 9.65077 11.58362 0.003861 -0.006379 -0.000022
12.60316 11.97314 0.38159 -0.009086 -0.007712 -0.025429
0.47219 12.09865 0.75712 0.000889 -0.001219 0.001670
0.79133 12.49331 2.06226 -0.005349 0.002839 0.000811
13.23150 12.79497 2.95293 0.001138 -0.003373 0.016846
11.89737 12.77628 2.52325 0.006089 0.005400 0.012750
11.57843 12.35215 1.25066 0.005094 -0.003738 -0.010628
12.57366 12.31306 5.24460 -0.000146 -0.010076 -0.010409
12.62109 13.03141 6.52298 0.001295 -0.005827 -0.007720
0.20553 0.47963 6.45991 0.002324 -0.006465 -0.021313
0.69476 0.52849 5.03744 -0.016684 -0.015635 0.009995
0.62308 1.17054 7.59376 -0.010366 -0.007469 -0.000554
13.32063 0.96897 8.73998 -0.006091 -0.005148 0.007022
12.15515 0.20749 8.71255 -0.004728 0.008396 0.021596
11.79270 12.89296 7.62483 0.015266 0.014749 0.001832
11.45662 0.31667 10.00565 -0.017525 -0.015786 -0.027175
0.04919 1.49515 10.15416 -0.015946 0.004187 0.003171
11.92493 1.47374 12.16725 0.001005 0.004688 0.008707
10.57576 1.48416 12.56755 0.010802 -0.005101 -0.018543
10.21419 1.92648 0.43476 -0.000024 0.002684 -0.000414
11.18717 2.39253 1.31996 -0.006135 0.006006 0.018838
12.53179 2.35838 0.94525 -0.003459 -0.000482 -0.008881
12.90196 1.89057 13.09125 0.003799 -0.007957 -0.020535
9.78754 3.38826 3.06885 -0.010760 0.005009 0.021070
8.84620 4.02749 2.25530 -0.002846 -0.001802 0.009714
7.77131 4.70745 2.83261 -0.007019 0.002879 0.007023
7.62754 4.75385 4.21706 0.001145 0.000606 0.000508
8.56582 4.10093 5.02901 -0.004326 0.000442 -0.005835
9.63493 3.41700 4.46353 -0.014391 0.009399 -0.008708
5.38697 5.38286 5.36848 0.003609 -0.001306 -0.007329
5.11299 6.52376 6.31506 -0.004818 -0.003172 0.003757
6.22372 7.37620 6.30632 -0.007174 0.005831 0.007828
7.16714 6.88753 5.28029 0.019780 -0.021121 -0.026966
6.37449 8.45240 7.17652 -0.001786 0.011601 0.011611
5.30701 8.65789 8.03811 0.001628 0.009141 0.004268
4.15176 7.87498 7.99797 0.002485 -0.009025 -0.009911
4.02221 6.77501 7.14743 -0.008513 -0.002086 0.000294
3.15212 8.49750 8.91018 0.005920 0.008965 0.002238
5.11150 9.75625 9.01333 -0.001697 0.002223 0.001346
3.05141 10.78812 9.97936 -0.000458 -0.003240 -0.002151
1.68984 10.94611 9.69934 -0.001109 -0.003521 0.000285
1.02361 12.11733 10.04789 0.000885 -0.003639 -0.001743
1.72937 13.19396 10.59171 0.001623 0.002240 0.002211
3.05688 12.99441 10.98453 0.000412 0.001687 0.002300
3.71105 11.79501 10.70518 -0.004742 -0.006128 0.001286
1.49589 3.64579 9.99811 0.052636 0.016118 0.038993
0.09676 3.06944 10.15905 0.001194 -0.018024 -0.009676
12.56799 3.59186 9.17373 -0.007189 0.000664 0.005639
12.96296 4.29761 8.08903 0.013784 0.002692 -0.012234
0.90093 4.51858 7.80349 -0.029105 0.006676 -0.013362
1.85988 4.17904 8.69421 -0.014712 -0.018386 0.018415
11.07086 5.85490 7.88451 -0.006498 0.004169 -0.013513
10.86439 6.98547 6.97614 -0.002487 0.020110 -0.010872
11.50887 6.70629 5.76174 -0.011205 0.009595 0.006259
12.29555 5.46062 5.94233 0.001909 0.005074 -0.027919
11.38551 7.53860 4.65211 -0.003133 0.001119 0.000748
10.62892 8.68489 4.87512 0.004371 -0.006307 0.002976
10.10731 9.01057 6.12919 0.000072 0.003040 -0.001694
10.18377 8.16823 7.22554 0.000731 -0.016616 0.006020
9.33381 10.26127 6.01312 -0.016449 0.021217 0.019173
10.10015 9.67729 3.90402 -0.007685 0.006144 -0.028133
8.61658 11.70415 4.13765 0.010192 -0.019570 0.001559
7.81639 11.59092 2.99732 -0.004701 -0.000452 -0.006592
7.02400 12.66289 2.58762 -0.018103 0.028118 -0.004444
7.03509 0.38141 3.33168 0.016541 -0.026501 0.006408
7.87857 0.50523 4.44117 -0.018204 0.025381 -0.007078
8.67000 12.91438 4.83988 0.000982 -0.001799 0.000512
5.58591 1.73875 1.93920 0.009269 -0.001580 -0.028206
4.39950 2.46849 2.04805 -0.017017 0.007377 0.020851
3.75111 2.87388 0.88444 0.001289 0.001976 -0.013184
4.26759 2.54640 13.03043 -0.004885 -0.002209 0.008097
5.45073 1.81309 12.94613 0.001718 -0.001971 -0.008031
6.13024 1.41672 0.69363 0.005358 -0.007539 0.011792
12.04799 6.86940 10.90344 0.005708 -0.004695 0.012166
3.41023 8.47941 1.82341 0.008019 0.015082 0.029367
6.19561 2.15597 8.79388 -0.001337 0.003625 0.006507
8.40033 7.45687 12.31142 0.011854 0.006406 0.001974
13.41093 13.00710 4.35152 0.000044 0.004363 -0.003336
12.28188 1.05681 10.85108 0.019846 0.018555 0.019932
6.69779 5.63546 4.86040 0.008079 0.011608 -0.000075
3.75486 9.66244 9.45024 0.002168 0.001632 -0.000799
12.04014 5.02372 7.28561 0.005195 -0.022241 0.033293
9.31102 10.58462 4.65318 0.018626 -0.029726 0.010162
3.77900 11.10401 6.69559 0.004235 0.007545 -0.000564
12.16161 4.85786 12.06966 -0.015649 -0.030747 0.005137
12.52600 8.96270 10.00843 0.004364 -0.025236 0.016560
3.10521 6.23579 2.44347 -0.000157 -0.019088 0.018826
3.33614 10.47522 0.58584 -0.003974 -0.012497 -0.000161
12.27206 11.47502 12.52993 0.020122 0.019177 0.020426
7.76062 1.05354 10.15634 0.008981 -0.012185 0.013755
4.80945 3.83107 7.92933 0.011410 -0.002486 0.009084
9.75702 5.76333 13.24023 0.001895 0.006185 -0.001765
6.48561 8.43037 11.34433 -0.005470 0.013892 -0.005537
10.93804 2.77189 2.63178 0.010437 -0.010445 -0.018230
11.96557 11.27899 5.00224 0.004617 0.010044 0.008607
1.52583 1.26325 4.53633 0.014744 0.010295 -0.003607
10.34401 13.32903 10.25207 0.010698 0.006569 -0.000573
2.26233 3.72686 10.96581 -0.043080 -0.005524 -0.059598
1.23275 1.01353 10.79377 0.002638 0.002134 0.001102
4.68718 4.43437 5.08081 -0.005366 -0.005625 -0.001136
8.16632 7.44285 4.84387 -0.012982 -0.000526 0.006823
2.01290 8.09841 9.12173 -0.012259 -0.009969 -0.000055
5.92323 10.59819 9.35040 -0.006840 -0.008226 -0.005823
6.21264 1.45672 3.13950 0.010174 -0.001530 0.013032
10.51702 5.64270 8.96188 -0.000172 -0.009484 0.000967
13.04583 4.90157 5.16152 -0.006241 0.002187 0.001351
8.77931 10.87496 6.92234 0.007946 -0.011855 -0.013921
10.24399 9.70533 2.69658 -0.001592 0.004600 0.011440
1.34743 9.89459 11.84523 0.000031 -0.001228 -0.000348
1.04137 5.25532 0.47947 0.000338 -0.002573 0.011489
5.24208 10.34766 2.39894 0.002510 0.000554 0.004514
5.39246 11.61841 4.52917 0.005735 0.005795 -0.001033
2.20335 9.22646 6.16593 -0.007827 0.003379 0.009320
2.06618 7.94446 4.03951 -0.005278 0.000326 0.002556
6.49447 11.56345 6.68159 0.002930 0.000243 -0.000154
7.52247 0.08543 7.68315 0.001837 -0.001270 0.000440
3.61742 1.73830 8.46367 -0.005244 0.007290 0.005638
2.58328 13.16039 7.47046 0.001604 0.000252 -0.000861
5.38099 6.20304 9.63307 0.006288 -0.005509 0.001411
8.93471 3.30962 11.82788 -0.014745 0.015364 -0.001619
10.29579 7.72038 0.77952 0.000404 0.002801 0.006956
12.04806 9.44915 0.82180 0.011305 0.005014 0.013013
10.15728 11.47106 10.92959 0.009577 0.012347 -0.007154
8.40903 9.73429 10.85574 0.009600 0.002526 -0.005505
1.26884 11.83737 0.06131 0.008320 -0.004027 -0.003814
1.83303 12.52286 2.38288 0.005085 -0.003123 -0.001550
11.10079 13.07023 3.20623 0.000829 0.001083 -0.000360
10.53969 12.28704 0.93198 -0.012429 -0.000970 -0.002830
1.48867 1.82937 7.56501 0.018290 0.011586 -0.002455
10.93075 12.22467 7.65588 -0.010642 -0.003512 -0.001408
9.80810 1.11215 11.89148 -0.000590 -0.001778 -0.000063
9.16797 1.88463 0.73420 -0.017964 -0.001623 -0.000604
13.29174 2.67398 1.66137 0.006396 0.006109 0.008697
0.48900 1.85114 12.83424 -0.010351 0.000033 0.006369
8.98888 4.06210 1.17950 -0.001114 0.001594 -0.024064
7.05889 5.23790 2.19938 -0.003274 0.003876 -0.005729
8.46348 4.15501 6.11550 0.005929 -0.004569 -0.006049
10.37830 2.91851 5.08679 0.014843 -0.009960 -0.000462
7.24992 9.10139 7.18716 -0.001503 0.000076 -0.004428
3.12545 6.15951 7.13085 0.002067 -0.000619 -0.005068
1.11491 10.14577 9.24006 0.000033 0.007239 0.002681
13.42600 12.14382 9.88426 -0.008886 0.003068 -0.003610
3.58592 0.32497 11.50100 -0.001041 0.000971 0.000427
4.74898 11.67094 11.00161 -0.003627 0.001613 0.003220
13.24003 3.36768 11.16990 -0.000490 0.005894 0.010190
11.51177 3.42658 9.38281 0.011764 0.001561 0.000512
1.16971 4.99011 6.85783 0.002318 -0.004859 -0.001167
2.91159 4.39163 8.51077 0.025289 0.000610 -0.009531
11.82062 7.29380 3.68241 -0.009971 0.006361 0.001763
9.73463 8.40906 8.18970 0.003151 -0.003380 -0.008004
7.78810 10.65075 2.44716 0.003610 -0.000260 -0.000166
6.36450 12.54781 1.72879 0.000610 0.001900 -0.000175
7.86855 1.44285 4.99254 0.003692 0.005627 0.007768
9.30290 13.00731 5.71979 0.009476 -0.000560 0.008513
4.01759 2.72183 3.03855 0.008929 0.000066 -0.013392
2.83314 3.45804 0.96361 -0.002875 0.005693 0.006487
5.86214 1.52949 11.97693 -0.005279 0.000172 0.011823
7.06662 0.86574 0.61362 -0.007590 0.003117 -0.001500
11.26268 6.61666 10.29610 -0.015179 -0.009325 -0.012784
3.74368 2.86704 12.13207 -0.003544 -0.003386 0.008855
-----------------------------------------------------------------------------------
total drift: -0.029061 -0.039294 0.016371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4403150684 eV
energy without entropy= -1428.4874465550 energy(sigma->0) = -1428.45602556
d Force = 0.1649557E-03[-0.200E-03, 0.530E-03] d Energy = 0.1746378E-03-0.968E-05
d Force = 0.1942431E+01[ 0.194E+01, 0.194E+01] d Ewald = 0.1942433E+01-0.119E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1170373E-04 (-0.2355965E-02)
number of electron 692.0000065 magnetization
augmentation part 29.5156137 magnetization
free energy = -0.142844030395E+04 energy without entropy= -0.142848749008E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.3517752E-04 (-0.4818615E-04)
number of electron 692.0000065 magnetization
augmentation part 29.5155759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9460
0.9460
free energy = -0.142844033913E+04 energy without entropy= -0.142848747865E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) : 0.3746063E-05 (-0.1260724E-05)
number of electron 692.0000065 magnetization
augmentation part 29.5155759 magnetization
free energy = -0.142844033538E+04 energy without entropy= -0.142848748189E+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 -57.1069 2 -55.1911 3 -55.2092 4 -57.1256 5 -55.0489
6 -55.2572 7 -55.2726 8 -55.1580 9 -57.1948 10 -57.2184
11 -55.3147 12 -54.3971 13 -54.2785 14 -55.8303 15 -54.3350
16 -54.4503 17 -55.6404 18 -54.2210 19 -54.3161 20 -55.3627
21 -54.3724 22 -54.2091 23 -57.3817 24 -55.4924 25 -55.4875
26 -57.4244 27 -55.3901 28 -55.4976 29 -55.4656 30 -55.3143
31 -57.3615 32 -57.4069 33 -55.2758 34 -54.0773 35 -54.0300
36 -55.3926 37 -53.8448 38 -54.1051 39 -55.5351 40 -54.1040
41 -54.2688 42 -55.2148 43 -54.2295 44 -54.0860 45 -57.2653
46 -55.2955 47 -55.3740 48 -57.2577 49 -55.2403 50 -55.4459
51 -55.2174 52 -55.1649 53 -56.9050 54 -57.4591 55 -55.3357
56 -54.1644 57 -54.2519 58 -55.6601 59 -54.1418 60 -54.2363
61 -55.9379 62 -54.3369 63 -54.5161 64 -55.3592 65 -54.6261
66 -54.4726 67 -57.1736 68 -55.3519 69 -55.3529 70 -57.2384
71 -55.1953 72 -55.2975 73 -55.3430 74 -55.2738 75 -57.2844
76 -57.1347 77 -55.2707 78 -54.1363 79 -54.1876 80 -55.7152
81 -54.0974 82 -54.1504 83 -56.4182 84 -54.9918 85 -54.9827
86 -56.0045 87 -55.1463 88 -54.5880 89 -57.8317 90 -55.5582
91 -55.5647 92 -57.6773 93 -55.3734 94 -55.4011 95 -55.3819
96 -55.3622 97 -57.3047 98 -57.2490 99 -55.3966 100 -54.4966
101 -54.3819 102 -55.8135 103 -54.2628 104 -54.4749 105 -55.4077
106 -53.7355 107 -53.8002 108 -53.5991 109 -53.9300 110 -53.9966
111 -70.2322 112 -70.5697 113 -70.8649 114 -70.8257 115 -70.6425
116 -70.5308 117 -70.5480 118 -70.6545 119 -71.1504 120 -70.7528
121 -77.2288 122 -75.8020 123 -75.7695 124 -75.8991 125 -75.9575
126 -76.8211 127 -76.0564 128 -76.1464 129 -76.1065 130 -76.1149
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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 904.81754 904.81754 904.81754
Ewald -3837.15047 -0.43676 -3032.69351 -202.25264 2224.81863 1108.67657
Hartree 5965.12293 9586.88465 6479.10045 -328.87217 1131.62749 204.97591
E(xc) -2772.81769 -2774.81547 -2772.56754 1.02081 5.73745 4.85078
Local -10765.47219-18318.97717-12143.63306 558.80636 -3286.31639 -1234.24054
n-local -1260.29149 -1259.00118 -1258.28902 -8.17091 -0.06437 -5.08298
augment 137.00499 139.35330 140.76179 -0.38906 2.31612 0.21046
Kinetic 11610.20038 11708.21320 11665.70681 -18.70372 -79.23401 -75.10948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.5859984 -13.9618834 -16.7965269 1.4386706 -1.1150866 4.2807133
in kB -12.2433175 -9.1972337 -11.0645233 0.9477081 -0.7345507 2.8198718
external PRESSURE = -10.8350248 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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0.656E+02 0.178E+02 0.125E+02 -.698E+02 -.199E+02 -.162E+02 0.418E+01 0.217E+01 0.375E+01 0.522E-06 -.177E-03 -.123E-03
0.653E+02 0.128E+02 -.862E+01 -.708E+02 -.130E+02 0.102E+02 0.557E+01 0.252E+00 -.158E+01 0.252E-05 -.143E-03 -.201E-03
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-----------------------------------------------------------------------------------------------
0.922E+01 0.563E+01 0.603E+02 0.195E-13 -.169E-11 -.480E-12 -.924E+01 -.567E+01 -.603E+02 -.123E-01 -.659E-03 -.675E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58881 5.97776 11.81957 0.017933 0.020434 0.011274
0.28962 6.67398 12.41053 0.001043 0.005584 0.001045
0.37779 7.94654 11.82793 -0.001080 -0.004222 -0.000323
12.76594 8.06128 10.79947 0.011218 0.017573 -0.005171
1.30605 8.88873 12.25593 -0.009513 -0.014303 -0.003014
2.12428 8.47365 13.29947 -0.004003 -0.009378 -0.001126
2.04980 7.19166 0.46047 -0.008827 -0.002684 -0.008290
1.13617 6.24065 0.02241 -0.004919 0.003410 -0.005718
2.90550 7.16247 1.67340 -0.003390 -0.000919 -0.005558
3.02578 9.30332 0.72990 0.001558 0.006755 -0.010884
3.66533 9.06152 3.09589 -0.002583 -0.002103 0.013644
4.60116 10.08373 3.23752 0.003894 0.003452 -0.002136
4.68127 10.80061 4.43239 -0.003152 -0.006530 -0.005862
3.81970 10.47302 5.47720 0.012435 0.021349 0.013693
2.88686 9.43756 5.34339 -0.007026 -0.008617 -0.014701
2.80965 8.73222 4.15677 0.003622 0.001014 -0.012304
4.46512 12.27588 6.99169 0.001044 0.003124 0.008395
5.85370 12.37291 7.02358 -0.000995 -0.001974 -0.003158
6.43882 0.03172 7.59285 -0.002130 0.001985 0.008880
5.63113 1.04368 8.11359 0.015566 0.009703 0.003872
4.23837 0.95307 8.03958 0.003176 -0.005790 0.001983
3.66082 13.30143 7.47536 -0.002691 -0.007635 -0.004846
7.18492 2.06967 9.80826 -0.010593 0.001790 -0.007567
7.30318 3.44033 10.37595 0.008366 0.013890 0.015455
6.34702 4.25372 9.76004 0.001802 0.003236 0.006204
5.66406 3.45607 8.72076 -0.008846 -0.010411 -0.011842
6.13949 5.58411 10.10995 -0.001192 0.004834 -0.006080
7.00817 6.06773 11.07937 -0.002678 -0.010025 -0.002565
7.98601 5.26323 11.67042 -0.007020 -0.019003 -0.013331
8.15802 3.91815 11.36321 0.008434 -0.003688 0.009489
8.83789 6.12033 12.52086 0.001300 0.005390 0.007690
7.19867 7.46159 11.55915 0.010626 -0.000415 0.002183
9.26553 8.57526 12.48560 0.003702 0.013092 -0.002557
10.27419 8.52189 0.04985 0.000072 0.001565 -0.005470
11.26945 9.48933 0.06224 -0.010859 -0.006106 -0.001463
11.23967 10.53382 12.54562 -0.002319 -0.002866 -0.003368
10.20122 10.63117 11.61976 -0.001767 -0.010239 0.000938
9.21509 9.65068 11.58394 0.001871 -0.005994 -0.001274
12.60289 11.97310 0.38165 -0.007949 -0.007285 -0.023527
0.47189 12.09872 0.75714 0.004894 -0.001346 0.002359
0.79109 12.49339 2.06227 -0.001938 0.002758 0.001382
13.23132 12.79498 2.95302 0.000221 -0.002368 0.015624
11.89717 12.77628 2.52332 0.006942 0.004953 0.011952
11.57820 12.35212 1.25069 0.003572 -0.002654 -0.006512
12.57365 12.31302 5.24466 -0.000168 -0.007235 -0.008788
12.62107 13.03138 6.52307 0.000060 -0.007300 -0.007891
0.20544 0.47965 6.45989 0.002433 -0.005212 -0.015687
0.69457 0.52856 5.03754 -0.011087 -0.011705 0.004739
0.62298 1.17051 7.59384 -0.008440 -0.005801 -0.001730
13.32056 0.96890 8.74010 -0.005135 -0.005098 0.007271
12.15511 0.20743 8.71274 -0.005113 0.005931 0.016212
11.79273 12.89287 7.62497 0.014360 0.014473 0.002069
11.45657 0.31654 10.00574 -0.012845 -0.012256 -0.023478
0.04910 1.49504 10.15429 -0.014159 0.005144 0.002228
11.92493 1.47380 12.16735 0.002160 0.003053 0.005916
10.57578 1.48427 12.56761 0.010015 -0.004500 -0.015638
10.21419 1.92660 0.43486 -0.000317 0.001219 -0.003762
11.18718 2.39262 1.31998 -0.005260 0.006324 0.018409
12.53181 2.35847 0.94526 -0.001484 -0.001552 -0.011716
12.90205 1.89058 13.09122 -0.000230 -0.006178 -0.014943
9.78760 3.38828 3.06900 -0.011730 0.005804 0.015890
8.84623 4.02753 2.25541 -0.002903 -0.002195 0.010070
7.77128 4.70744 2.83271 -0.004941 0.001626 0.005427
7.62762 4.75382 4.21716 0.000987 0.000257 -0.002197
8.56589 4.10087 5.02903 -0.005454 0.001571 -0.003228
9.63501 3.41701 4.46365 -0.010477 0.006504 -0.008999
5.38718 5.38280 5.36858 0.003741 0.000481 -0.006634
5.11324 6.52373 6.31520 -0.004575 -0.003268 0.002923
6.22396 7.37620 6.30645 -0.005971 0.002840 0.004877
7.16741 6.88744 5.28027 0.013139 -0.019018 -0.022093
6.37473 8.45244 7.17663 -0.001877 0.010509 0.010002
5.30722 8.65798 8.03813 0.001035 0.006727 0.003257
4.15200 7.87502 7.99795 -0.000057 -0.008646 -0.008261
4.02241 6.77497 7.14754 -0.006411 -0.002038 -0.000944
3.15231 8.49758 8.91011 0.003118 0.007202 0.003117
5.11170 9.75628 9.01326 -0.004704 0.001688 0.001886
3.05158 10.78820 9.97921 -0.001741 -0.002652 -0.001610
1.68996 10.94609 9.69928 -0.000124 -0.001965 0.001099
1.02365 12.11727 10.04787 0.000416 -0.005670 -0.002479
1.72943 13.19393 10.59166 0.000949 0.001454 0.002033
3.05699 12.99447 10.98437 -0.000145 0.000931 0.002257
3.71122 11.79511 10.70498 -0.005421 -0.005528 0.001631
1.49587 3.64589 9.99843 0.038647 0.011337 0.022557
0.09664 3.06930 10.15910 0.002541 -0.014918 -0.007472
12.56791 3.59182 9.17377 -0.004661 -0.000301 0.005944
12.96307 4.29764 8.08913 0.008383 0.001189 -0.007998
0.90092 4.51882 7.80381 -0.024255 0.004189 -0.011296
1.85988 4.17915 8.69453 -0.016714 -0.016254 0.015729
11.07089 5.85491 7.88457 -0.006237 0.005637 -0.012449
10.86455 6.98563 6.97621 -0.000764 0.014546 -0.010661
11.50906 6.70636 5.76185 -0.011074 0.010434 0.004937
12.29572 5.46067 5.94247 0.000238 0.005489 -0.024377
11.38568 7.53869 4.65218 -0.002248 -0.002496 0.002755
10.62903 8.68484 4.87516 0.001714 -0.001993 0.003246
10.10738 9.01067 6.12920 0.001913 0.000211 -0.000197
10.18391 8.16830 7.22560 -0.000512 -0.013057 0.004757
9.33390 10.26139 6.01312 -0.013605 0.015554 0.012257
10.10018 9.67716 3.90395 -0.007827 0.005866 -0.019652
8.61653 11.70402 4.13751 0.010404 -0.017243 0.002663
7.81637 11.59086 2.99718 -0.005573 0.000971 -0.006473
7.02390 12.66284 2.58748 -0.013624 0.024679 -0.001536
7.03504 0.38123 3.33160 0.014462 -0.021716 0.006925
7.87842 0.50525 4.44110 -0.014424 0.020247 -0.006487
8.66991 12.91431 4.83971 0.000750 -0.000005 0.001848
5.58583 1.73868 1.93904 0.007145 -0.000635 -0.023043
4.39927 2.46837 2.04783 -0.011799 0.004671 0.019842
3.75107 2.87388 0.88416 -0.000503 0.002471 -0.005677
4.26774 2.54645 13.03038 -0.004800 -0.001884 0.003048
5.45087 1.81318 12.94609 0.000524 -0.001387 -0.003601
6.13029 1.41673 0.69361 0.005838 -0.007713 0.009926
12.04805 6.86969 10.90339 0.002926 -0.004725 0.008984
3.41028 8.47954 1.82344 0.006649 0.011466 0.025111
6.19554 2.15594 8.79362 -0.000285 0.005814 0.008333
8.40031 7.45667 12.31147 0.009822 0.006966 0.001087
13.41080 13.00719 4.35160 0.000622 0.003270 -0.004767
12.28192 1.05671 10.85124 0.016779 0.017295 0.018006
6.69796 5.63548 4.86034 0.004991 0.010854 0.002462
3.75502 9.66253 9.45012 0.000901 0.000609 -0.000521
12.04020 5.02371 7.28585 0.004131 -0.018829 0.026347
9.31104 10.58451 4.65308 0.017131 -0.026816 0.011449
3.77904 11.10396 6.69556 0.002717 0.005193 -0.001235
12.16170 4.85805 12.06946 -0.011351 -0.022269 0.004060
12.52593 8.96298 10.00847 0.003624 -0.018934 0.011344
3.10527 6.23569 2.44327 -0.000569 -0.012690 0.014621
3.33605 10.47538 0.58592 -0.003233 -0.010335 -0.000770
12.27188 11.47492 12.53023 0.017404 0.015454 0.012830
7.76069 1.05348 10.15596 0.006055 -0.007200 0.012513
4.80921 3.83106 7.92941 0.008413 -0.001670 0.005689
9.75716 5.76311 13.23992 0.002699 0.006282 0.000194
6.48557 8.43021 11.34432 -0.002602 0.010852 -0.004347
10.93806 2.77197 2.63170 0.010904 -0.009978 -0.013135
11.96556 11.27899 5.00229 0.003615 0.007498 0.007785
1.52565 1.26345 4.53642 0.010645 0.005861 -0.001235
10.34405 13.32893 10.25228 0.006625 0.005257 -0.001292
2.26210 3.72677 10.96588 -0.029966 -0.003706 -0.042017
1.23275 1.01339 10.79382 0.001971 0.004213 0.001151
4.68738 4.43430 5.08098 -0.004993 -0.005014 -0.001328
8.16651 7.44281 4.84391 -0.008787 0.001284 0.004579
2.01305 8.09843 9.12166 -0.008039 -0.008099 -0.000793
5.92339 10.59818 9.35037 -0.004121 -0.005386 -0.004640
6.21259 1.45652 3.13941 0.006945 0.001880 0.011229
10.51695 5.64276 8.96193 0.000254 -0.009465 -0.000039
13.04607 4.90161 5.16181 -0.005667 0.001431 -0.000906
8.77934 10.87497 6.92221 0.004620 -0.007374 -0.007866
10.24399 9.70512 2.69662 -0.000658 0.005199 0.002752
1.34735 9.89493 11.84528 -0.000146 -0.002373 0.000012
1.04151 5.25543 0.47915 -0.000410 -0.003744 0.011490
5.24196 10.34776 2.39900 0.003744 0.001026 0.002895
5.39236 11.61846 4.52921 0.005348 0.005386 -0.001437
2.20350 9.22616 6.16597 -0.006731 0.003791 0.007310
2.06630 7.94419 4.03944 -0.004857 0.000646 0.002119
6.49444 11.56345 6.68156 0.003130 -0.000190 -0.000348
7.52236 0.08554 7.68291 0.003047 -0.001517 0.000561
3.61735 1.73832 8.46344 -0.004671 0.006657 0.005428
2.58316 13.16025 7.47044 0.002704 0.000555 -0.000678
5.38085 6.20289 9.63315 0.004338 -0.003839 0.000196
8.93483 3.30952 11.82749 -0.013143 0.013904 -0.000522
10.29581 7.72006 0.77943 0.000411 0.002673 0.006923
12.04808 9.44883 0.82175 0.009683 0.004764 0.011802
10.15685 11.47117 10.92996 0.009496 0.009433 -0.005211
8.40865 9.73427 10.85614 0.009710 0.002275 -0.005375
1.26860 11.83748 0.06131 0.007172 -0.003772 -0.003083
1.83288 12.52300 2.38290 0.002285 -0.003326 -0.002748
11.10063 13.07022 3.20633 0.000284 0.001145 -0.000283
10.53943 12.28694 0.93209 -0.011927 -0.000876 -0.002930
1.48860 1.82946 7.56505 0.015928 0.009738 -0.002057
10.93078 12.22449 7.65604 -0.009203 -0.002396 -0.001628
9.80814 1.11223 11.89160 -0.001461 -0.002210 -0.001062
9.16795 1.88478 0.73429 -0.017455 -0.001704 -0.000703
13.29176 2.67412 1.66134 0.006290 0.006043 0.008997
0.48901 1.85107 12.83422 -0.008112 0.000058 0.005922
8.98888 4.06208 1.17958 -0.001031 0.001580 -0.022997
7.05880 5.23778 2.19944 -0.003099 0.003996 -0.005216
8.46354 4.15494 6.11551 0.005814 -0.004418 -0.005158
10.37848 2.91846 5.08687 0.013016 -0.008781 -0.001277
7.25016 9.10138 7.18722 -0.000948 0.000632 -0.004220
3.12571 6.15939 7.13083 0.001756 -0.000196 -0.004376
1.11508 10.14573 9.24004 -0.000469 0.006449 0.002256
13.42598 12.14364 9.88436 -0.007383 0.003330 -0.003348
3.58598 0.32505 11.50085 -0.000789 0.001256 0.000529
4.74917 11.67111 11.00134 -0.003194 0.001425 0.003401
13.23988 3.36768 11.16995 -0.000587 0.005116 0.009027
11.51169 3.42654 9.38282 0.011694 0.001758 -0.000050
1.16978 4.99040 6.85829 0.002695 -0.003633 -0.003412
2.91155 4.39192 8.51118 0.025317 0.000429 -0.009690
11.82076 7.29387 3.68251 -0.009591 0.006179 0.000796
9.73485 8.40910 8.18978 0.002714 -0.003209 -0.007734
7.78814 10.65080 2.44696 0.003455 -0.002307 -0.001213
6.36453 12.54779 1.72867 -0.001357 0.001636 -0.002480
7.86847 1.44290 4.99247 0.003349 0.004653 0.006973
9.30287 13.00732 5.71963 0.008963 -0.001017 0.007672
4.01734 2.72154 3.03833 0.008127 0.000667 -0.012411
2.83304 3.45801 0.96342 -0.002013 0.005267 0.005406
5.86233 1.52971 11.97708 -0.003335 -0.001224 0.006364
7.06668 0.86577 0.61369 -0.007292 0.002989 -0.001739
11.26256 6.61700 10.29602 -0.010783 -0.008714 -0.009311
3.74395 2.86722 12.13208 -0.004065 -0.003351 0.006822
-----------------------------------------------------------------------------------
total drift: -0.030369 -0.037063 0.013590
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4403353807 eV
energy without entropy= -1428.4874818930 energy(sigma->0) = -1428.45605088
d Force = 0.2621509E-04[-0.246E-05, 0.549E-04] d Energy = 0.2031228E-04 0.590E-05
d Force =-0.5325441E+00[-0.533E+00,-0.533E+00] d Ewald =-0.5325442E+00 0.861E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1976187E-03 (-0.4698795E-02)
number of electron 692.0000067 magnetization
augmentation part 29.5152076 magnetization
free energy = -0.142844053675E+04 energy without entropy= -0.142848766346E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.7937603E-04 (-0.1015110E-03)
number of electron 692.0000067 magnetization
augmentation part 29.5153684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9386
0.9386
free energy = -0.142844061612E+04 energy without entropy= -0.142848772612E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) : 0.6526039E-05 (-0.2321506E-05)
number of electron 692.0000067 magnetization
augmentation part 29.5153684 magnetization
free energy = -0.142844060960E+04 energy without entropy= -0.142848773516E+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 -57.1073 2 -55.1914 3 -55.2090 4 -57.1252 5 -55.0485
6 -55.2574 7 -55.2729 8 -55.1587 9 -57.1950 10 -57.2185
11 -55.3143 12 -54.3971 13 -54.2782 14 -55.8303 15 -54.3347
16 -54.4497 17 -55.6406 18 -54.2212 19 -54.3164 20 -55.3626
21 -54.3726 22 -54.2090 23 -57.3820 24 -55.4923 25 -55.4873
26 -57.4242 27 -55.3898 28 -55.4973 29 -55.4653 30 -55.3140
31 -57.3614 32 -57.4070 33 -55.2758 34 -54.0773 35 -54.0301
36 -55.3925 37 -53.8451 38 -54.1053 39 -55.5348 40 -54.1043
41 -54.2688 42 -55.2149 43 -54.2291 44 -54.0854 45 -57.2658
46 -55.2954 47 -55.3741 48 -57.2577 49 -55.2404 50 -55.4462
51 -55.2176 52 -55.1649 53 -56.9050 54 -57.4586 55 -55.3354
56 -54.1640 57 -54.2515 58 -55.6597 59 -54.1411 60 -54.2355
61 -55.9377 62 -54.3377 63 -54.5165 64 -55.3598 65 -54.6262
66 -54.4726 67 -57.1742 68 -55.3520 69 -55.3526 70 -57.2382
71 -55.1948 72 -55.2971 73 -55.3428 74 -55.2739 75 -57.2851
76 -57.1343 77 -55.2711 78 -54.1367 79 -54.1878 80 -55.7152
81 -54.0975 82 -54.1505 83 -56.4178 84 -54.9909 85 -54.9820
86 -56.0039 87 -55.1465 88 -54.5880 89 -57.8310 90 -55.5585
91 -55.5648 92 -57.6775 93 -55.3733 94 -55.4008 95 -55.3815
96 -55.3622 97 -57.3051 98 -57.2491 99 -55.3964 100 -54.4964
101 -54.3817 102 -55.8128 103 -54.2628 104 -54.4753 105 -55.4070
106 -53.7350 107 -53.7996 108 -53.5987 109 -53.9298 110 -53.9960
111 -70.2324 112 -70.5689 113 -70.8653 114 -70.8254 115 -70.6429
116 -70.5298 117 -70.5489 118 -70.6554 119 -71.1493 120 -70.7537
121 -77.2300 122 -75.8012 123 -75.7703 124 -75.8989 125 -75.9580
126 -76.8223 127 -76.0564 128 -76.1463 129 -76.1064 130 -76.1148
131 -77.2627 132 -76.0434 133 -75.8949 134 -75.4875 135 -75.7228
136 -77.1639 137 -75.8059 138 -75.9757 139 -75.9747 140 -75.8446
141 -77.0780 142 -76.6576 143 -76.4011 144 -76.0195 145 -75.9394
146 -37.9133 147 -38.0652 148 -37.5835 149 -37.5940 150 -37.7206
151 -37.7300 152 -37.4446 153 -37.4647 154 -37.7160 155 -37.6141
156 -38.3654 157 -38.1701 158 -37.2390 159 -37.3754 160 -36.9265
161 -37.2427 162 -37.2989 163 -37.3841 164 -37.5373 165 -37.4000
166 -38.2533 167 -38.0870 168 -37.2014 169 -37.6793 170 -37.3717
171 -37.3954 172 -37.5785 173 -37.6824 174 -37.9902 175 -37.8320
176 -38.1373 177 -38.2272 178 -37.2363 179 -37.6443 180 -37.3324
181 -37.1634 182 -37.8364 183 -38.0651 184 -38.1446 185 -37.7131
186 -38.2885 187 -38.3231 188 -37.6617 189 -37.6948 190 -37.5540
191 -37.7766 192 -36.8252 193 -36.9942 194 -37.2887 195 -37.5249
196 -39.8211 197 -36.7663
E-fermi : -0.3381 XC(G=0): -7.3940 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9497 2.00000
2 -22.6484 2.00000
3 -22.6302 2.00000
4 -22.5841 2.00000
5 -22.5829 2.00000
6 -22.5365 2.00000
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100 -11.1682 2.00000
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107 -10.7907 2.00000
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114 -10.3328 2.00000
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116 -10.2280 2.00000
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122 -9.9610 2.00000
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130 -9.1712 2.00000
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132 -9.0696 2.00000
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211 -5.9619 2.00000
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214 -5.8955 2.00000
215 -5.8709 2.00000
216 -5.8599 2.00000
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250 -5.0300 2.00000
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260 -4.7363 2.00000
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344 -0.6026 2.06835
345 -0.4991 1.98263
346 -0.4755 1.91044
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348 0.6328 -0.00000
349 0.8300 -0.00000
350 0.8915 -0.00000
351 1.0708 -0.00000
352 1.1942 -0.00000
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423 6.3864 0.00000
424 6.4268 0.00000
425 6.4419 0.00000
426 6.5001 0.00000
427 6.5819 0.00000
428 6.6336 0.00000
429 6.6598 0.00000
430 6.7402 0.00000
431 6.7646 0.00000
432 6.7895 0.00000
433 6.7995 0.00000
434 6.8524 0.00000
435 6.8681 0.00000
436 6.9177 0.00000
437 6.9460 0.00000
438 6.9808 0.00000
439 7.0020 0.00000
440 7.0547 0.00000
441 7.0740 0.00000
442 7.0958 0.00000
443 7.1447 0.00000
444 7.2019 0.00000
445 7.2122 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.303 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.574 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.125 -4.358 -0.451 -0.027 -0.317 -0.105 -0.003 -0.070
-4.358 2.233 0.285 0.049 0.243 0.067 0.002 0.046
-0.451 0.285 1.883 -0.203 0.248 0.203 -0.040 0.035
-0.027 0.049 -0.203 1.397 0.206 -0.040 0.119 0.027
-0.317 0.243 0.248 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3838.08004 -1.60657 -3031.12569 -201.98776 2224.66697 1108.86757
Hartree 5964.64884 9586.18612 6479.74453 -328.77614 1131.50892 205.13858
E(xc) -2772.81218 -2774.81061 -2772.55465 1.02189 5.73736 4.85125
Local -10764.14274-18317.18691-12145.70823 558.45279 -3286.04425 -1234.58643
n-local -1260.27213 -1258.97932 -1258.27591 -8.17299 -0.06429 -5.08313
augment 137.00747 139.35527 140.76044 -0.38923 2.31666 0.20952
Kinetic 11610.22121 11708.23567 11665.49553 -18.72092 -79.24308 -75.11362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6120160 -13.9888025 -16.8464416 1.4276434 -1.1217098 4.2837443
in kB -12.2604563 -9.2149664 -11.0974040 0.9404440 -0.7389137 2.8218684
external PRESSURE = -10.8576089 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.917E+01 0.565E+01 0.604E+02 0.231E-13 0.135E-12 -.345E-12 -.923E+01 -.571E+01 -.604E+02 0.306E-01 0.155E-01 -.559E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58869 5.97749 11.81981 0.014300 0.010257 0.013824
0.28954 6.67372 12.41082 -0.001592 0.004223 0.000135
0.37773 7.94614 11.82807 0.001240 -0.001252 0.000152
12.76590 8.06091 10.79954 0.013844 0.011629 0.000077
1.30615 8.88829 12.25597 -0.011033 -0.011859 -0.005707
2.12441 8.47341 13.29949 -0.005006 -0.011009 -0.002389
2.04983 7.19151 0.46059 -0.009426 -0.004544 -0.006674
1.13612 6.24053 0.02272 -0.006369 -0.001948 -0.003606
2.90533 7.16237 1.67356 0.001475 -0.000111 -0.000688
3.02583 9.30313 0.72979 0.002920 0.002546 -0.005479
3.66527 9.06145 3.09595 0.002926 0.003364 0.011962
4.60124 10.08364 3.23746 0.002591 0.002768 0.000960
4.68136 10.80053 4.43241 -0.001208 -0.003369 -0.006078
3.81974 10.47328 5.47735 0.008821 0.012411 0.006784
2.88675 9.43777 5.34345 -0.003719 -0.003185 -0.013922
2.80961 8.73248 4.15683 -0.000717 -0.002331 -0.010618
4.46520 12.27598 6.99174 0.000966 0.001892 0.008141
5.85375 12.37292 7.02363 0.000939 -0.000761 -0.001372
6.43891 0.03169 7.59311 0.000283 0.001131 0.008854
5.63126 1.04370 8.11392 0.013266 0.008977 0.004067
4.23844 0.95307 8.03979 0.004518 -0.003535 0.003211
3.66093 13.30152 7.47535 -0.001337 -0.005305 -0.002495
7.18491 2.06972 9.80868 -0.008058 0.001653 -0.004322
7.30329 3.44049 10.37635 0.003371 0.010671 0.009769
6.34719 4.25381 9.76019 0.001047 0.004519 0.005541
5.66427 3.45607 8.72079 -0.005136 -0.007278 -0.005560
6.13967 5.58427 10.10998 -0.003057 0.002494 -0.008720
7.00822 6.06788 11.07946 -0.002448 -0.007166 -0.001356
7.98592 5.26340 11.67069 -0.005144 -0.015954 -0.009932
8.15797 3.91833 11.36357 0.007588 -0.002889 0.010933
8.83781 6.12060 12.52113 0.001709 0.005170 0.006515
7.19873 7.46184 11.55914 0.008986 0.001229 0.001592
9.26577 8.57554 12.48532 0.003495 0.009923 -0.000771
10.27428 8.52223 0.04982 0.000837 0.003326 -0.006468
11.26957 9.48969 0.06221 -0.009684 -0.007623 -0.000011
11.23997 10.53400 12.54534 0.001539 -0.001667 -0.001924
10.20170 10.63121 11.61939 -0.002109 -0.009977 -0.002172
9.21550 9.65076 11.58352 0.004557 -0.003811 -0.002768
12.60319 11.97311 0.38141 -0.003483 -0.004291 -0.017026
0.47232 12.09861 0.75713 -0.001543 -0.001624 0.000027
0.79140 12.49331 2.06227 -0.004950 0.001681 0.000289
13.23156 12.79494 2.95302 0.002443 -0.003207 0.012299
11.89749 12.77632 2.52332 0.004920 0.003531 0.006259
11.57853 12.35214 1.25061 0.003965 -0.002507 -0.008743
12.57366 12.31302 5.24451 0.002409 -0.004462 -0.006619
12.62110 13.03136 6.52290 0.002866 -0.003122 -0.006179
0.20558 0.47959 6.45980 0.001383 -0.006987 -0.017564
0.69474 0.52839 5.03744 -0.006724 -0.007739 0.003660
0.62306 1.17051 7.59372 -0.005908 -0.004894 -0.000784
13.32062 0.96896 8.74000 -0.005076 -0.003748 0.006056
12.15513 0.20755 8.71260 -0.002980 0.007587 0.015399
11.79279 12.89309 7.62480 0.008891 0.009504 0.000925
11.45654 0.31663 10.00546 -0.008731 -0.006926 -0.017622
0.04912 1.49522 10.15413 -0.013193 0.004272 0.005047
11.92494 1.47374 12.16726 0.001950 0.003493 0.004068
10.57582 1.48410 12.56742 0.005927 -0.003289 -0.011967
10.21419 1.92645 0.43470 -0.001690 0.002121 0.000184
11.18713 2.39255 1.32009 -0.004394 0.002336 0.008918
12.53178 2.35834 0.94517 -0.001978 0.000903 -0.003903
12.90194 1.89052 13.09115 0.004081 -0.005328 -0.013717
9.78744 3.38829 3.06891 -0.004832 0.001377 0.014023
8.84618 4.02747 2.25534 -0.003217 -0.000386 0.001023
7.77128 4.70747 2.83262 -0.007690 0.003650 0.003675
7.62752 4.75387 4.21701 -0.000438 0.001712 0.003191
8.56576 4.10096 5.02897 -0.004147 0.000236 -0.005806
9.63483 3.41705 4.46343 -0.009116 0.005580 -0.000561
5.38693 5.38287 5.36840 -0.000643 -0.003499 -0.006546
5.11288 6.52374 6.31503 -0.002563 -0.001702 0.001985
6.22361 7.37621 6.30631 -0.005770 0.005177 0.005603
7.16714 6.88742 5.28014 0.009860 -0.015981 -0.016884
6.37440 8.45246 7.17655 -0.001891 0.008597 0.007917
5.30696 8.65791 8.03813 -0.001166 0.007352 0.003944
4.15168 7.87491 7.99792 0.002855 -0.003976 -0.006645
4.02211 6.77501 7.14739 -0.008312 -0.002147 -0.000378
3.15208 8.49753 8.91022 0.000498 0.004044 0.001103
5.11141 9.75626 9.01336 -0.001347 -0.000265 -0.000397
3.05134 10.78808 9.97939 0.000175 -0.003017 -0.000978
1.68980 10.94610 9.69937 -0.001360 -0.003571 0.000303
1.02360 12.11730 10.04787 -0.001274 -0.001918 -0.001641
1.72935 13.19399 10.59174 0.000507 0.002581 0.002081
3.05684 12.99440 10.98460 -0.000017 0.000539 0.002641
3.71096 11.79494 10.70525 -0.004370 -0.006217 0.002542
1.49618 3.64583 9.99817 0.022979 0.009791 0.015019
0.09682 3.06938 10.15898 0.000626 -0.014480 -0.005697
12.56798 3.59187 9.17376 -0.000637 0.002213 0.002836
12.96299 4.29761 8.08895 0.008929 -0.000834 -0.006648
0.90077 4.51854 7.80331 -0.018152 0.002623 -0.006076
1.85977 4.17889 8.69422 -0.004471 -0.011656 0.004332
11.07081 5.85494 7.88440 -0.004859 -0.001731 -0.008019
10.86433 6.98552 6.97604 -0.002516 0.013632 -0.006070
11.50872 6.70634 5.76174 -0.007402 0.004899 0.001980
12.29549 5.46064 5.94211 -0.002301 0.004547 -0.016432
11.38544 7.53855 4.65211 -0.004608 0.003361 -0.000219
10.62890 8.68489 4.87513 0.003680 -0.005752 0.000767
10.10730 9.01054 6.12918 -0.001848 0.003214 0.000849
10.18372 8.16811 7.22555 -0.000871 -0.010691 0.001398
9.33369 10.26135 6.01320 -0.005506 0.007664 0.011226
10.10009 9.67737 3.90390 -0.004227 -0.000117 -0.014603
8.61666 11.70407 4.13771 0.006881 -0.015627 0.000134
7.81636 11.59095 2.99732 -0.003354 0.001304 -0.003173
7.02394 12.66307 2.58765 -0.013367 0.016176 -0.004660
7.03521 0.38131 3.33176 0.008749 -0.014023 0.004585
7.87852 0.50537 4.44114 -0.008839 0.015854 -0.000978
8.67003 12.91439 4.83995 -0.000419 -0.000982 -0.000974
5.58598 1.73877 1.93908 0.004942 0.001441 -0.014649
4.39948 2.46857 2.04825 -0.010489 0.004294 0.005740
3.75113 2.87390 0.88449 0.000653 0.002494 -0.007831
4.26751 2.54638 13.03046 -0.002072 -0.004318 0.007596
5.45069 1.81305 12.94611 0.000318 -0.001955 -0.005025
6.13026 1.41667 0.69370 0.002177 -0.005149 0.004384
12.04799 6.86928 10.90352 0.004199 -0.004438 0.010246
3.41027 8.47945 1.82358 0.003178 0.009208 0.019997
6.19563 2.15602 8.79402 -0.001660 -0.000584 0.004705
8.40041 7.45699 12.31141 0.009398 0.004747 0.000594
13.41098 13.00709 4.35147 0.000338 0.003664 0.000033
12.28199 1.05696 10.85116 0.012335 0.011000 0.010484
6.69777 5.63553 4.86043 0.007950 0.004464 -0.004467
3.75481 9.66241 9.45027 0.000208 0.001398 -0.000028
12.04015 5.02359 7.28572 0.000259 -0.012690 0.021219
9.31114 10.58446 4.65330 0.011205 -0.018312 0.004292
3.77901 11.10406 6.69560 0.004761 0.008929 0.000936
12.16150 4.85764 12.06976 -0.006909 -0.010242 0.001967
12.52605 8.96247 10.00850 0.001808 -0.012218 0.005119
3.10518 6.23574 2.44364 -0.003228 -0.010578 0.011150
3.33615 10.47509 0.58580 -0.001458 -0.004217 -0.002495
12.27225 11.47515 12.52993 0.014098 0.012265 0.016004
7.76064 1.05351 10.15656 0.002995 -0.004346 0.010397
4.80958 3.83106 7.92934 0.004888 -0.000100 0.001395
9.75700 5.76344 13.24032 0.001526 0.005815 -0.000366
6.48560 8.43050 11.34430 0.000468 0.006264 -0.003983
10.93812 2.77179 2.63172 0.004288 -0.005952 -0.010270
11.96559 11.27904 5.00227 0.001161 0.003492 0.005821
1.52595 1.26323 4.53629 0.006961 0.002220 0.001473
10.34404 13.32910 10.25199 0.003607 0.003662 -0.000221
2.26219 3.72686 10.96550 -0.018797 -0.002817 -0.030496
1.23276 1.01360 10.79376 0.003448 -0.000162 0.000201
4.68708 4.43435 5.08074 -0.001460 -0.000525 -0.001083
8.16620 7.44288 4.84389 -0.004983 0.002927 0.001936
2.01280 8.09835 9.12174 -0.004773 -0.006439 -0.000797
5.92316 10.59815 9.35038 -0.004251 -0.004633 -0.004097
6.21270 1.45679 3.13960 0.010589 -0.003838 0.007655
10.51704 5.64261 8.96186 -0.000066 -0.006856 -0.002060
13.04572 4.90157 5.16143 -0.004627 0.000401 -0.002720
8.77933 10.87490 6.92233 0.001323 -0.004470 -0.005131
10.24398 9.70542 2.69658 -0.001095 0.005819 0.002717
1.34745 9.89447 11.84522 -0.000108 -0.002777 0.000012
1.04132 5.25525 0.47965 0.000408 0.000846 0.009799
5.24214 10.34763 2.39894 0.002650 0.000435 0.004203
5.39253 11.61843 4.52914 0.004038 0.003515 -0.001558
2.20326 9.22659 6.16597 -0.006614 0.003375 0.006911
2.06611 7.94455 4.03955 -0.004622 0.000906 0.001963
6.49451 11.56345 6.68160 0.002637 0.000447 -0.000056
7.52252 0.08539 7.68322 0.000612 -0.001406 0.000621
3.61741 1.73834 8.46378 -0.003632 0.004816 0.004483
2.58334 13.16043 7.47047 -0.000171 -0.000187 -0.001013
5.38107 6.20306 9.63305 0.005109 -0.004217 0.000512
8.93458 3.30975 11.82800 -0.010538 0.012010 0.001080
10.29578 7.72049 0.77959 0.000067 0.003674 0.005896
12.04813 9.44928 0.82190 0.007921 0.005076 0.009955
10.15748 11.47109 10.92944 0.009551 0.009276 -0.005299
8.40921 9.73431 10.85557 0.009102 0.002144 -0.006025
1.26897 11.83731 0.06128 0.007840 -0.003539 -0.002642
1.83309 12.52279 2.38285 0.005012 -0.002924 -0.001287
11.10084 13.07024 3.20620 0.000323 0.001523 0.000535
10.53969 12.28706 0.93192 -0.010093 -0.000624 -0.001957
1.48881 1.82941 7.56498 0.013486 0.008137 -0.002159
10.93068 12.22471 7.65581 -0.006041 0.000275 -0.001396
9.80807 1.11210 11.89143 0.000162 -0.001653 -0.000289
9.16785 1.88457 0.73417 -0.014404 -0.001707 -0.001944
13.29177 2.67398 1.66145 0.003749 0.004589 0.005197
0.48894 1.85116 12.83429 -0.008373 -0.000358 0.005149
8.98887 4.06212 1.17932 -0.001784 0.001172 -0.016520
7.05889 5.23796 2.19932 -0.002460 0.003204 -0.004835
8.46350 4.15500 6.11547 0.005610 -0.004338 -0.005357
10.37834 2.91846 5.08675 0.011262 -0.007567 -0.003185
7.24984 9.10139 7.18712 -0.000639 0.001064 -0.004196
3.12539 6.15954 7.13083 0.000717 -0.001308 -0.005142
1.11485 10.14583 9.24008 -0.000349 0.006252 0.002268
13.42595 12.14391 9.88421 -0.007078 0.002614 -0.003340
3.58589 0.32496 11.50105 -0.000934 0.000850 0.000742
4.74890 11.67089 11.00172 -0.004055 0.001315 0.003255
13.24008 3.36772 11.16994 0.000696 0.004906 0.006735
11.51188 3.42661 9.38281 0.007892 0.001147 0.001317
1.16971 4.98999 6.85766 0.002069 -0.005223 -0.001098
2.91178 4.39155 8.51057 0.014573 -0.001625 -0.008044
11.82051 7.29381 3.68239 -0.009726 0.005692 0.001641
9.73458 8.40902 8.18961 0.002253 -0.003689 -0.005857
7.78811 10.65072 2.44721 0.002995 0.000334 -0.000643
6.36448 12.54782 1.72881 0.000098 0.003186 -0.000079
7.86859 1.44286 4.99260 0.002968 0.007166 0.007649
9.30298 13.00730 5.71990 0.008085 -0.000158 0.006941
4.01772 2.72192 3.03853 0.006675 0.001667 -0.006410
2.83316 3.45808 0.96370 -0.002710 0.005645 0.006224
5.86205 1.52941 11.97692 -0.004969 -0.000189 0.011034
7.06655 0.86575 0.61358 -0.004533 0.001211 -0.001199
11.26264 6.61649 10.29606 -0.011558 -0.008925 -0.009720
3.74357 2.86696 12.13212 -0.003950 -0.003193 0.008518
-----------------------------------------------------------------------------------
total drift: -0.033060 -0.044076 0.009545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4406095955 eV
energy without entropy= -1428.4877351584 energy(sigma->0) = -1428.45631812
d Force = 0.2755017E-03[ 0.235E-03, 0.316E-03] d Energy = 0.2742148E-03 0.129E-05
d Force = 0.5315461E+00[ 0.532E+00, 0.531E+00] d Ewald = 0.5315458E+00 0.257E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000274 1 .order -0.000276 -0.000316 -0.000235
(g-gl).g = 0.188E-02 g.g = 0.213E-02 gl.gl = 0.157E-02
g(Force) = 0.213E-02 g(Stress)= 0.000E+00 ortho = 0.184E-04
gamma = 1.19269
trial = 0.14682
opt step = 0.57563 (harmonic = 0.57563) maximal distance =0.00247696
next E = -1428.440954 (d E = -0.00062)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2692115E-03 (-0.3957886E-01)
number of electron 692.0000070 magnetization
augmentation part 29.5141295 magnetization
free energy = -0.142844034691E+04 energy without entropy= -0.142848742074E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6279547E-03 (-0.8247649E-03)
number of electron 692.0000070 magnetization
augmentation part 29.5146861 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
0.9924
free energy = -0.142844097486E+04 energy without entropy= -0.142848801062E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.4571093E-04 (-0.2266030E-04)
number of electron 692.0000070 magnetization
augmentation part 29.5145934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4841
0.9643 2.0039
free energy = -0.142844092915E+04 energy without entropy= -0.142848802250E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1645734E-05 (-0.1143144E-04)
number of electron 692.0000070 magnetization
augmentation part 29.5143778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
2.2926 0.8972 0.8972
free energy = -0.142844093080E+04 energy without entropy= -0.142848790949E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) : 0.8943607E-06 (-0.1811555E-05)
number of electron 692.0000070 magnetization
augmentation part 29.5143778 magnetization
free energy = -0.142844092991E+04 energy without entropy= -0.142848797981E+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 -57.1066 2 -55.1916 3 -55.2092 4 -57.1267 5 -55.0492
6 -55.2575 7 -55.2731 8 -55.1586 9 -57.1932 10 -57.2184
11 -55.3131 12 -54.3968 13 -54.2777 14 -55.8304 15 -54.3336
16 -54.4483 17 -55.6421 18 -54.2231 19 -54.3186 20 -55.3647
21 -54.3746 22 -54.2102 23 -57.3829 24 -55.4914 25 -55.4868
26 -57.4256 27 -55.3894 28 -55.4971 29 -55.4651 30 -55.3128
31 -57.3617 32 -57.4067 33 -55.2765 34 -54.0786 35 -54.0312
36 -55.3927 37 -53.8455 38 -54.1061 39 -55.5349 40 -54.1036
41 -54.2677 42 -55.2145 43 -54.2293 44 -54.0859 45 -57.2665
46 -55.2956 47 -55.3746 48 -57.2570 49 -55.2408 50 -55.4467
51 -55.2180 52 -55.1658 53 -56.9060 54 -57.4573 55 -55.3340
56 -54.1627 57 -54.2509 58 -55.6588 59 -54.1400 60 -54.2338
61 -55.9383 62 -54.3402 63 -54.5185 64 -55.3624 65 -54.6282
66 -54.4747 67 -57.1747 68 -55.3515 69 -55.3522 70 -57.2388
71 -55.1951 72 -55.2971 73 -55.3423 74 -55.2729 75 -57.2853
76 -57.1352 77 -55.2722 78 -54.1374 79 -54.1883 80 -55.7154
81 -54.0982 82 -54.1516 83 -56.4170 84 -54.9890 85 -54.9807
86 -56.0027 87 -55.1472 88 -54.5882 89 -57.8298 90 -55.5585
91 -55.5646 92 -57.6778 93 -55.3732 94 -55.4007 95 -55.3807
96 -55.3620 97 -57.3061 98 -57.2503 99 -55.3967 100 -54.4979
101 -54.3827 102 -55.8113 103 -54.2623 104 -54.4757 105 -55.4053
106 -53.7333 107 -53.7990 108 -53.5990 109 -53.9302 110 -53.9952
111 -70.2324 112 -70.5663 113 -70.8677 114 -70.8247 115 -70.6434
116 -70.5279 117 -70.5510 118 -70.6569 119 -71.1468 120 -70.7557
121 -77.2327 122 -75.7984 123 -75.7731 124 -75.8971 125 -75.9592
126 -76.8214 127 -76.0565 128 -76.1481 129 -76.1067 130 -76.1138
131 -77.2626 132 -76.0451 133 -75.8929 134 -75.4902 135 -75.7251
136 -77.1625 137 -75.8054 138 -75.9763 139 -75.9743 140 -75.8447
141 -77.0726 142 -76.6561 143 -76.4032 144 -76.0218 145 -75.9407
146 -37.9134 147 -38.0611 148 -37.5821 149 -37.5903 150 -37.7194
151 -37.7281 152 -37.4453 153 -37.4634 154 -37.7152 155 -37.6174
156 -38.3642 157 -38.1719 158 -37.2393 159 -37.3737 160 -36.9272
161 -37.2447 162 -37.2976 163 -37.3851 164 -37.5385 165 -37.3978
166 -38.2511 167 -38.0845 168 -37.1990 169 -37.6747 170 -37.3666
171 -37.3939 172 -37.5748 173 -37.6825 174 -37.9920 175 -37.8309
176 -38.1383 177 -38.2267 178 -37.2372 179 -37.6444 180 -37.3324
181 -37.1633 182 -37.8333 183 -38.0667 184 -38.1428 185 -37.7036
186 -38.2884 187 -38.3253 188 -37.6604 189 -37.6931 190 -37.5556
191 -37.7763 192 -36.8291 193 -36.9923 194 -37.2843 195 -37.5264
196 -39.8210 197 -36.7657
E-fermi : -0.3374 XC(G=0): -7.3941 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9479 2.00000
2 -22.6460 2.00000
3 -22.6343 2.00000
4 -22.5854 2.00000
5 -22.5814 2.00000
6 -22.5351 2.00000
7 -22.5030 2.00000
8 -22.4896 2.00000
9 -22.4225 2.00000
10 -22.3970 2.00000
11 -22.3565 2.00000
12 -22.3531 2.00000
13 -22.3132 2.00000
14 -22.2432 2.00000
15 -22.1807 2.00000
16 -22.0602 2.00000
17 -22.0450 2.00000
18 -21.9321 2.00000
19 -21.8804 2.00000
20 -21.8504 2.00000
21 -21.8409 2.00000
22 -21.8120 2.00000
23 -21.7565 2.00000
24 -21.6957 2.00000
25 -21.4627 2.00000
26 -20.2383 2.00000
27 -19.9118 2.00000
28 -19.8478 2.00000
29 -19.8335 2.00000
30 -19.7316 2.00000
31 -19.6936 2.00000
32 -19.6880 2.00000
33 -19.6581 2.00000
34 -19.6171 2.00000
35 -19.3417 2.00000
36 -18.1227 2.00000
37 -18.0601 2.00000
38 -17.9335 2.00000
39 -17.8953 2.00000
40 -17.7069 2.00000
41 -17.2406 2.00000
42 -17.0905 2.00000
43 -17.0738 2.00000
44 -16.9300 2.00000
45 -16.8586 2.00000
46 -16.8022 2.00000
47 -16.7260 2.00000
48 -16.6472 2.00000
49 -16.5494 2.00000
50 -16.3464 2.00000
51 -15.9769 2.00000
52 -15.9102 2.00000
53 -15.8180 2.00000
54 -15.7088 2.00000
55 -15.5784 2.00000
56 -15.3210 2.00000
57 -15.2326 2.00000
58 -15.2106 2.00000
59 -15.0340 2.00000
60 -14.9637 2.00000
61 -14.9478 2.00000
62 -14.7362 2.00000
63 -14.7044 2.00000
64 -14.6777 2.00000
65 -14.3792 2.00000
66 -14.2883 2.00000
67 -14.2481 2.00000
68 -14.1805 2.00000
69 -14.1509 2.00000
70 -14.1305 2.00000
71 -14.0421 2.00000
72 -13.9870 2.00000
73 -13.9430 2.00000
74 -13.9313 2.00000
75 -13.8813 2.00000
76 -13.8224 2.00000
77 -13.6655 2.00000
78 -13.5857 2.00000
79 -13.4458 2.00000
80 -13.3336 2.00000
81 -12.9968 2.00000
82 -12.8753 2.00000
83 -12.8428 2.00000
84 -12.7463 2.00000
85 -12.6144 2.00000
86 -12.5252 2.00000
87 -12.5125 2.00000
88 -12.4565 2.00000
89 -12.4024 2.00000
90 -12.2413 2.00000
91 -12.1305 2.00000
92 -11.9588 2.00000
93 -11.9273 2.00000
94 -11.6985 2.00000
95 -11.6670 2.00000
96 -11.5724 2.00000
97 -11.4172 2.00000
98 -11.4042 2.00000
99 -11.2712 2.00000
100 -11.1682 2.00000
101 -11.1267 2.00000
102 -11.0239 2.00000
103 -10.9954 2.00000
104 -10.9530 2.00000
105 -10.9338 2.00000
106 -10.8527 2.00000
107 -10.7909 2.00000
108 -10.6436 2.00000
109 -10.6087 2.00000
110 -10.5242 2.00000
111 -10.5002 2.00000
112 -10.4840 2.00000
113 -10.3746 2.00000
114 -10.3326 2.00000
115 -10.2916 2.00000
116 -10.2288 2.00000
117 -10.2181 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 904.81754 904.81754 904.81754
Ewald -3840.79619 -5.02426 -3026.54555 -201.21295 2224.22475 1109.42319
Hartree 5963.30123 9584.19353 6481.58250 -328.49521 1131.17914 205.56383
E(xc) -2772.79339 -2774.79269 -2772.51623 1.02461 5.73699 4.85169
Local -10760.34013-18312.03216-12151.69798 557.43325 -3285.27729 -1235.54246
n-local -1260.22874 -1258.93334 -1258.22343 -8.18291 -0.06468 -5.08256
augment 137.00934 139.35705 140.75002 -0.38964 2.31927 0.20627
Kinetic 11610.28364 11708.31797 11664.90142 -18.76806 -79.27230 -75.12205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7467101 -14.0963659 -16.9316964 1.4090976 -1.1541259 4.2979184
in kB -12.3491845 -9.2858226 -11.1535646 0.9282272 -0.7602675 2.8312054
external PRESSURE = -10.9295239 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.479E+02 0.326E+02 -.587E+01 -.526E+02 -.362E+02 0.610E+01 0.468E+01 0.362E+01 -.225E+00 -.113E-03 -.290E-04 0.141E-03
0.656E+02 0.178E+02 0.124E+02 -.698E+02 -.199E+02 -.162E+02 0.418E+01 0.216E+01 0.375E+01 0.465E-03 -.112E-03 -.692E-04
0.652E+02 0.128E+02 -.861E+01 -.708E+02 -.130E+02 0.102E+02 0.556E+01 0.252E+00 -.158E+01 0.488E-03 0.217E-03 0.154E-04
-.620E+02 -.322E+02 -.491E+02 0.660E+02 0.338E+02 0.529E+02 -.403E+01 -.166E+01 -.384E+01 -.329E-03 -.173E-04 0.170E-03
-.709E+02 -.876E+01 -.313E+02 0.766E+02 0.852E+01 0.300E+02 -.576E+01 0.241E+00 0.134E+01 -.306E-03 -.290E-03 -.302E-03
0.106E+02 -.678E+01 0.422E+02 -.980E+01 0.707E+01 -.481E+02 -.827E+00 -.293E+00 0.588E+01 0.273E-03 0.291E-03 0.139E-03
0.479E+02 -.336E+02 0.472E+02 -.518E+02 0.364E+02 -.506E+02 0.381E+01 -.281E+01 0.336E+01 0.318E-03 0.359E-03 0.150E-03
-.118E+01 0.142E+02 -.593E+02 0.655E+00 -.139E+02 0.649E+02 0.532E+00 -.264E+00 -.568E+01 0.151E-03 0.137E-03 0.140E-03
-.367E+02 0.291E+02 -.387E+02 0.406E+02 -.318E+02 0.419E+02 -.395E+01 0.264E+01 -.325E+01 0.322E-03 0.198E-04 0.588E-04
-.406E+02 -.251E+02 -.939E+01 0.453E+02 0.287E+02 0.949E+01 -.474E+01 -.359E+01 -.105E+00 0.334E-03 0.327E-03 -.719E-04
0.555E+02 0.317E+02 0.180E+02 -.604E+02 -.351E+02 -.181E+02 0.487E+01 0.337E+01 0.920E-01 0.293E-03 0.349E-03 -.220E-03
0.415E+02 0.308E+02 0.392E+02 -.447E+02 -.353E+02 -.416E+02 0.323E+01 0.444E+01 0.244E+01 0.410E-04 0.227E-03 0.169E-03
0.476E+02 0.295E+02 0.121E+02 -.535E+02 -.295E+02 -.130E+02 0.589E+01 0.122E-01 0.852E+00 0.869E-04 -.150E-03 0.188E-03
-.456E+02 -.329E+02 -.474E+02 0.484E+02 0.372E+02 0.502E+02 -.282E+01 -.426E+01 -.279E+01 -.379E-03 -.341E-03 -.310E-03
-.681E+02 -.686E+01 -.523E+02 0.739E+02 0.616E+01 0.539E+02 -.575E+01 0.696E+00 -.157E+01 -.206E-03 -.181E-03 0.304E-04
0.592E+01 -.261E+02 -.577E+02 -.761E+01 0.278E+02 0.629E+02 0.169E+01 -.165E+01 -.519E+01 -.733E-04 -.322E-03 -.756E-04
0.731E+02 0.116E+02 -.409E+00 -.788E+02 -.124E+02 0.157E+01 0.573E+01 0.794E+00 -.116E+01 0.653E-04 -.233E-03 -.879E-04
-.337E+02 -.266E+02 0.654E+02 0.352E+02 0.291E+02 -.705E+02 -.150E+01 -.244E+01 0.517E+01 -.536E-04 -.369E-03 -.234E-03
-.411E+02 -.182E+02 0.145E+02 0.468E+02 0.193E+02 -.155E+02 -.575E+01 -.109E+01 0.101E+01 0.519E-04 -.411E-03 -.748E-04
-.406E+02 0.211E+02 0.631E+02 0.429E+02 -.224E+02 -.683E+02 -.233E+01 0.133E+01 0.525E+01 -.242E-03 -.188E-03 -.408E-04
0.243E+02 -.176E+02 -.564E+02 -.267E+02 0.190E+02 0.616E+02 0.240E+01 -.136E+01 -.523E+01 -.361E-04 0.542E-04 -.524E-04
0.228E+02 0.496E+02 0.547E+02 -.229E+02 -.546E+02 -.577E+02 0.906E-01 0.504E+01 0.298E+01 0.929E-04 -.932E-03 -.321E-03
0.381E+02 0.215E+02 0.610E+02 -.416E+02 -.222E+02 -.656E+02 0.355E+01 0.634E+00 0.461E+01 -.267E-03 -.698E-03 -.668E-03
-.464E+00 -.457E+02 -.371E+02 0.379E+00 0.508E+02 0.401E+02 0.854E-01 -.508E+01 -.294E+01 0.501E-03 0.331E-03 0.549E-03
-.278E+02 -.333E+02 -.466E+02 0.312E+02 0.338E+02 0.513E+02 -.335E+01 -.486E+00 -.477E+01 0.282E-03 0.456E-05 0.407E-03
0.376E+02 -.157E+02 -.442E+02 -.397E+02 0.171E+02 0.496E+02 0.206E+01 -.140E+01 -.536E+01 -.440E-03 0.624E-03 0.465E-03
0.438E+02 -.293E+02 -.178E+02 -.487E+02 0.324E+02 0.183E+02 0.483E+01 -.311E+01 -.440E+00 -.631E-03 0.449E-03 0.309E-04
-.141E+02 0.263E+02 0.246E+02 0.162E+02 -.278E+02 -.296E+02 -.217E+01 0.154E+01 0.507E+01 0.289E-03 -.338E-03 -.104E-02
-.399E+02 0.361E+02 0.208E+02 0.449E+02 -.390E+02 -.213E+02 -.494E+01 0.293E+01 0.490E+00 0.807E-03 -.325E-03 -.564E-03
0.564E+02 0.269E+01 0.315E+02 -.620E+02 -.455E+01 -.358E+02 0.560E+01 0.185E+01 0.431E+01 0.250E-04 0.141E-03 0.191E-03
0.926E+01 -.178E+02 0.174E+02 -.122E+02 0.196E+02 -.223E+02 0.293E+01 -.180E+01 0.485E+01 -.616E-03 0.474E-04 -.103E-02
-----------------------------------------------------------------------------------------------
0.923E+01 0.585E+01 0.606E+02 -.631E-12 0.593E-12 0.863E-12 -.922E+01 -.585E+01 -.605E+02 -.145E-01 -.300E-01 -.925E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58834 5.97668 11.82053 0.006413 -0.017184 0.020610
0.28931 6.67296 12.41168 -0.009179 -0.001330 -0.003898
0.37754 7.94498 11.82847 0.007617 0.007227 0.001043
12.76579 8.05982 10.79974 0.019856 -0.007200 0.013983
1.30645 8.88699 12.25609 -0.018599 -0.003675 -0.014579
2.12481 8.47273 13.29954 -0.008406 -0.016575 -0.004541
2.04994 7.19106 0.46093 -0.011101 -0.010252 -0.003281
1.13598 6.24016 0.02362 -0.008711 -0.019870 0.002227
2.90485 7.16206 1.67402 0.015601 0.003430 0.012068
3.02599 9.30259 0.72947 0.006933 -0.009471 0.010636
3.66506 9.06124 3.09611 0.018616 0.019203 0.007131
4.60148 10.08339 3.23728 -0.002533 0.001653 0.011172
4.68162 10.80030 4.43248 0.002508 0.004689 -0.007716
3.81986 10.47403 5.47780 -0.000160 -0.013673 -0.016409
2.88646 9.43836 5.34362 0.007566 0.012719 -0.009327
2.80949 8.73323 4.15701 -0.012162 -0.012883 -0.005282
4.46543 12.27626 6.99189 -0.000375 -0.003826 0.006037
5.85391 12.37297 7.02376 0.006978 0.004077 0.003494
6.43915 0.03161 7.59389 0.004124 0.000400 0.007039
5.63164 1.04376 8.11486 0.009067 0.005114 0.001398
4.23866 0.95307 8.04041 0.010105 0.003842 0.005860
3.66126 13.30177 7.47533 0.002540 0.001789 0.004317
7.18489 2.06986 9.80991 0.001705 0.002681 0.005575
7.30358 3.44096 10.37751 -0.010617 -0.000455 -0.009327
6.34771 4.25408 9.76060 -0.000967 0.009596 0.004647
5.66489 3.45606 8.72088 0.004577 0.003274 0.012624
6.14020 5.58476 10.11009 -0.009702 -0.003332 -0.015704
7.00834 6.06832 11.07973 0.000310 0.002387 0.003152
7.98567 5.26389 11.67147 0.000466 -0.008236 -0.005658
8.15781 3.91886 11.36465 0.007685 0.002342 0.015058
8.83757 6.12138 12.52190 0.003193 0.005793 0.004457
7.19891 7.46258 11.55909 0.005268 0.006151 0.000533
9.26649 8.57637 12.48451 0.002233 -0.000812 0.010118
10.27455 8.52319 0.04973 0.003558 0.007637 -0.007574
11.26992 9.49075 0.06210 -0.007028 -0.013179 0.003483
11.24085 10.53453 12.54452 0.007841 -0.001250 0.004524
10.20310 10.63134 11.61831 -0.009029 -0.008625 -0.007665
9.21670 9.65099 11.58228 0.008168 0.001320 -0.002170
12.60405 11.97314 0.38069 0.010818 0.003769 0.003153
0.47356 12.09830 0.75710 -0.025929 -0.001461 -0.005937
0.79228 12.49307 2.06224 -0.017671 -0.000604 -0.003148
13.23226 12.79482 2.95300 0.009525 -0.005062 0.000623
11.89841 12.77642 2.52331 -0.004162 -0.001963 -0.010668
11.57946 12.35220 1.25036 0.004177 -0.003121 -0.013937
12.57369 12.31305 5.24407 0.010708 0.003995 -0.001394
12.62117 13.03130 6.52237 0.012304 0.009146 -0.002271
0.20598 0.47942 6.45954 -0.003120 -0.011131 -0.023544
0.69523 0.52788 5.03713 0.005729 0.003500 -0.000296
0.62327 1.17053 7.59338 0.000933 -0.002524 0.001283
13.32080 0.96913 8.73969 -0.005645 -0.001881 0.004405
12.15517 0.20789 8.71219 0.005943 0.012265 0.013719
11.79299 12.89373 7.62432 -0.010011 -0.008660 -0.001885
11.45645 0.31691 10.00462 0.005370 0.008923 0.001520
0.04915 1.49574 10.15366 -0.011620 0.001483 0.013065
11.92499 1.47358 12.16699 0.001743 0.004648 -0.001763
10.57594 1.48359 12.56687 -0.005699 0.001067 -0.001887
10.21418 1.92602 0.43425 -0.002747 0.005930 0.013062
11.18698 2.39236 1.32041 -0.003166 -0.009458 -0.019946
12.53170 2.35796 0.94489 -0.003944 0.009275 0.019764
12.90161 1.89035 13.09097 0.017102 -0.003235 -0.011448
9.78695 3.38830 3.06865 0.017439 -0.012430 0.007476
8.84601 4.02729 2.25511 -0.003889 0.004712 -0.026282
7.77130 4.70755 2.83234 -0.015529 0.008924 -0.000549
7.62722 4.75400 4.21660 -0.005495 0.006440 0.018251
8.56536 4.10121 5.02880 0.000618 -0.004195 -0.013331
9.63430 3.41715 4.46278 -0.005081 0.003600 0.026106
5.38621 5.38308 5.36788 -0.013099 -0.014763 -0.004937
5.11185 6.52379 6.31454 0.003010 0.001895 0.001733
6.22258 7.37624 6.30589 -0.005072 0.011429 0.010357
7.16634 6.88738 5.27974 0.001863 -0.006118 -0.002579
6.37341 8.45255 7.17634 -0.000872 0.002120 0.004030
5.30618 8.65772 8.03816 -0.008032 0.009243 0.007430
4.15077 7.87460 7.99785 0.012361 0.009701 -0.001064
4.02121 6.77513 7.14696 -0.009976 -0.003770 0.003236
3.15139 8.49738 8.91054 -0.003142 -0.005043 -0.004479
5.11055 9.75618 9.01365 0.008738 -0.004733 -0.006144
3.05065 10.78774 9.97991 0.007112 -0.001735 0.000873
1.68935 10.94614 9.69963 -0.005654 -0.007943 -0.003269
1.02344 12.11740 10.04789 -0.005581 0.010433 0.001981
1.72911 13.19415 10.59197 -0.001346 0.006336 0.001304
3.05639 12.99420 10.98526 0.001862 -0.000002 0.001996
3.71019 11.79446 10.70607 0.001507 -0.004421 0.002743
1.49707 3.64568 9.99739 -0.021569 0.007629 -0.006062
0.09736 3.06963 10.15861 -0.005267 -0.012430 0.000438
12.56819 3.59200 9.17374 0.011251 0.009958 -0.007330
12.96276 4.29752 8.08840 0.010077 -0.006321 -0.001842
0.90034 4.51772 7.80186 -0.000118 0.000481 0.011369
1.85945 4.17812 8.69333 0.029922 0.004953 -0.030663
11.07058 5.85501 7.88388 -0.000478 -0.022048 0.005394
10.86369 6.98521 6.97555 -0.005321 0.013668 0.008137
11.50774 6.70629 5.76141 0.006951 -0.010948 -0.006253
12.29485 5.46055 5.94106 -0.009252 0.002417 0.006021
11.38475 7.53815 4.65190 -0.010608 0.024146 -0.010092
10.62850 8.68502 4.87503 0.010509 -0.016435 -0.007715
10.10708 9.01016 6.12911 -0.011780 0.012893 0.004249
10.18315 8.16757 7.22543 -0.000669 -0.002800 -0.007024
9.33307 10.26123 6.01346 0.019183 -0.015420 0.009305
10.09983 9.67796 3.90374 0.006317 -0.016437 -0.002165
8.61704 11.70421 4.13831 -0.003313 -0.010474 -0.007576
7.81634 11.59118 2.99774 0.003280 0.001752 0.005710
7.02404 12.66376 2.58816 -0.012576 -0.011539 -0.016610
7.03572 0.38155 3.33224 -0.008581 0.009390 -0.001668
7.87881 0.50570 4.44124 0.007762 0.000995 0.015214
8.67037 12.91464 4.84062 -0.004462 -0.003914 -0.010210
5.58643 1.73903 1.93920 -0.001580 0.006268 0.007945
4.40009 2.46912 2.04949 -0.007611 0.000453 -0.041696
3.75130 2.87394 0.88546 0.005416 0.000811 -0.012969
4.26684 2.54616 13.03070 0.005887 -0.010309 0.022542
5.45015 1.81267 12.94618 0.000484 -0.002873 -0.009032
6.13020 1.41647 0.69398 -0.009757 0.002686 -0.013321
12.04783 6.86809 10.90389 0.008709 -0.000691 0.013846
3.41025 8.47918 1.82398 -0.007006 0.002906 0.005147
6.19589 2.15625 8.79519 -0.003275 -0.018863 -0.004283
8.40068 7.45791 12.31125 0.009588 0.001663 -0.000299
13.41151 13.00682 4.35109 -0.001108 0.004528 0.012874
12.28218 1.05769 10.85095 -0.000975 -0.008401 -0.013998
6.69723 5.63568 4.86071 0.016088 -0.014666 -0.025129
3.75418 9.66208 9.45073 -0.002290 0.004427 0.001390
12.03999 5.02323 7.28537 -0.011377 0.005985 0.003660
9.31140 10.58433 4.65393 -0.006706 0.006198 -0.015429
3.77891 11.10435 6.69572 0.009741 0.021197 0.010548
12.16093 4.85646 12.07061 0.004455 0.018301 -0.004236
12.52640 8.96098 10.00858 -0.003586 0.002468 -0.006455
3.10493 6.23588 2.44473 -0.007911 -0.011129 0.005246
3.33644 10.47426 0.58545 0.001534 0.012392 -0.006410
12.27333 11.47582 12.52905 0.008930 0.006073 0.016966
7.76049 1.05361 10.15831 -0.002540 0.002358 0.004535
4.81069 3.83106 7.92914 -0.001736 0.001271 -0.005203
9.75653 5.76438 13.24151 -0.000326 0.006314 -0.003129
6.48571 8.43134 11.34424 0.005779 -0.001944 -0.003516
10.93829 2.77128 2.63177 -0.017393 0.006118 -0.002528
11.96568 11.27919 5.00221 -0.006695 -0.008982 -0.000322
1.52683 1.26258 4.53591 -0.003714 -0.005306 0.007853
10.34401 13.32962 10.25113 -0.001538 -0.000388 0.001059
2.26244 3.72713 10.96440 0.012790 -0.000172 -0.000232
1.23277 1.01421 10.79360 0.008103 -0.012037 -0.002545
4.68621 4.43452 5.08004 0.007852 0.007309 0.001056
8.16528 7.44309 4.84384 0.003312 0.004916 -0.002687
2.01206 8.09812 9.12198 -0.002301 -0.003606 -0.000036
5.92247 10.59807 9.35042 -0.009812 -0.007519 -0.004712
6.21305 1.45760 3.14018 0.022736 -0.018615 0.001797
10.51732 5.64218 8.96167 0.001019 0.000703 -0.010754
13.04469 4.90147 5.16031 0.001415 -0.001459 -0.010858
8.77929 10.87468 6.92267 -0.009369 0.004243 0.005304
10.24398 9.70630 2.69646 -0.003984 0.007964 0.005004
1.34777 9.89314 11.84504 -0.000680 -0.005492 0.000605
1.04076 5.25473 0.48111 0.002723 0.013240 0.004696
5.24270 10.34725 2.39876 -0.001216 -0.001338 0.008354
5.39302 11.61834 4.52893 -0.000257 -0.002191 -0.002332
2.20256 9.22782 6.16599 -0.006591 0.001569 0.006016
2.06558 7.94558 4.03987 -0.003511 0.001579 0.001502
6.49470 11.56343 6.68171 0.000767 0.002776 0.000710
7.52301 0.08496 7.68414 -0.007120 -0.001158 -0.000061
3.61759 1.73840 8.46477 -0.000597 -0.000747 0.000796
2.58389 13.16098 7.47056 -0.008518 -0.002368 -0.002181
5.38170 6.20355 9.63276 0.007421 -0.005972 0.001700
8.93385 3.31042 11.82947 -0.002080 0.006177 0.005394
10.29572 7.72176 0.78006 -0.001207 0.007987 0.001097
12.04825 9.45059 0.82235 0.002318 0.005538 0.004201
10.15933 11.47085 10.92794 0.008512 0.010375 -0.006055
8.41088 9.73445 10.85393 0.006775 0.001925 -0.007116
1.27005 11.83681 0.06121 0.010433 -0.003235 -0.002886
1.83370 12.52215 2.38271 0.014898 -0.001619 0.003630
11.10145 13.07028 3.20582 0.001102 0.001842 0.001574
10.54045 12.28742 0.93142 -0.002469 -0.000080 0.001538
1.48944 1.82928 7.56478 0.006478 0.003678 -0.002718
10.93037 12.22537 7.65516 0.003768 0.007995 -0.000793
9.80788 1.11172 11.89095 0.004437 -0.000017 0.001761
9.16755 1.88396 0.73380 -0.005064 -0.001548 -0.005861
13.29181 2.67357 1.66176 -0.004666 0.000126 -0.006701
0.48875 1.85143 12.83450 -0.009706 -0.001671 0.002776
8.98884 4.06222 1.17856 -0.004174 -0.000047 0.002212
7.05917 5.23847 2.19897 -0.000925 0.000812 -0.003941
8.46337 4.15520 6.11533 0.005090 -0.004389 -0.007191
10.37793 2.91848 5.08639 0.004973 -0.003340 -0.009523
7.24888 9.10143 7.18680 -0.001011 0.000830 -0.003952
3.12444 6.15999 7.13083 -0.003656 -0.005985 -0.007194
1.11417 10.14612 9.24020 -0.000177 0.005295 0.001650
13.42589 12.14469 9.88377 -0.006968 0.000497 -0.003591
3.58564 0.32470 11.50166 -0.001330 -0.000488 0.000535
4.74813 11.67027 11.00285 -0.007297 0.001235 0.001760
13.24064 3.36784 11.16992 0.004375 0.003928 -0.000865
11.51243 3.42681 9.38277 -0.003264 -0.000780 0.005208
1.16949 4.98879 6.85582 0.000039 -0.009056 0.006027
2.91244 4.39047 8.50880 -0.018267 -0.006831 -0.002845
11.81978 7.29365 3.68204 -0.009902 0.004687 0.004105
9.73380 8.40879 8.18912 0.001062 -0.004826 -0.000340
7.78805 10.65049 2.44793 0.001563 0.009761 0.001860
6.36432 12.54790 1.72923 0.005522 0.007438 0.008166
7.86896 1.44274 4.99299 0.001594 0.015539 0.010125
9.30329 13.00723 5.72069 0.006109 0.002224 0.005453
4.01884 2.72306 3.03913 0.001253 0.004607 0.012375
2.83350 3.45831 0.96454 -0.004900 0.006456 0.008227
5.86124 1.52853 11.97648 -0.010471 0.003626 0.026469
7.06617 0.86569 0.61328 0.003210 -0.003838 -0.000148
11.26286 6.61501 10.29617 -0.014685 -0.010121 -0.011727
3.74246 2.86619 12.13226 -0.002960 -0.002787 0.014469
-----------------------------------------------------------------------------------
total drift: -0.006959 -0.037120 0.029075
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4409299052 eV
energy without entropy= -1428.4879798112 energy(sigma->0) = -1428.45661321
d Force = 0.3054766E-03[-0.761E-04, 0.687E-03] d Energy = 0.3203097E-03-0.148E-04
d Force = 0.1553701E+01[ 0.155E+01, 0.155E+01] d Ewald = 0.1553701E+01 0.367E-07
--------------------------------------------------------------------------------------------------------
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--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1710475E-03 (-0.8863107E-02)
number of electron 692.0000072 magnetization
augmentation part 29.5141037 magnetization
free energy = -0.142844110185E+04 energy without entropy= -0.142848810045E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1481123E-03 (-0.1875946E-03)
number of electron 692.0000072 magnetization
augmentation part 29.5143238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
0.9611
free energy = -0.142844124996E+04 energy without entropy= -0.142848828351E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.1039065E-04 (-0.4584701E-05)
number of electron 692.0000072 magnetization
augmentation part 29.5142475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
0.9414 2.0555
free energy = -0.142844123957E+04 energy without entropy= -0.142848827286E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) :-0.6480186E-06 (-0.2938653E-05)
number of electron 692.0000072 magnetization
augmentation part 29.5142475 magnetization
free energy = -0.142844124022E+04 energy without entropy= -0.142848824331E+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 -57.1061 2 -55.1918 3 -55.2091 4 -57.1260 5 -55.0490
6 -55.2579 7 -55.2733 8 -55.1586 9 -57.1937 10 -57.2189
11 -55.3137 12 -54.3972 13 -54.2782 14 -55.8309 15 -54.3343
16 -54.4487 17 -55.6419 18 -54.2229 19 -54.3185 20 -55.3646
21 -54.3746 22 -54.2098 23 -57.3830 24 -55.4917 25 -55.4867
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31 -57.3618 32 -57.4068 33 -55.2769 34 -54.0787 35 -54.0318
36 -55.3935 37 -53.8460 38 -54.1064 39 -55.5349 40 -54.1036
41 -54.2677 42 -55.2147 43 -54.2292 44 -54.0859 45 -57.2667
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131 -77.2632 132 -76.0449 133 -75.8929 134 -75.4907 135 -75.7257
136 -77.1617 137 -75.8070 138 -75.9763 139 -75.9735 140 -75.8453
141 -77.0706 142 -76.6565 143 -76.4032 144 -76.0216 145 -75.9414
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151 -37.7295 152 -37.4452 153 -37.4633 154 -37.7144 155 -37.6174
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166 -38.2495 167 -38.0846 168 -37.1990 169 -37.6734 170 -37.3662
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191 -37.7745 192 -36.8281 193 -36.9914 194 -37.2853 195 -37.5261
196 -39.8173 197 -36.7640
E-fermi : -0.3372 XC(G=0): -7.3941 alpha+bet : -6.2501
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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
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0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.565
total augmentation occupancy for first ion, spin component: 1
9.117 -4.353 -0.449 -0.028 -0.317 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3841.60809 -5.93895 -3025.56682 -200.55397 2224.02082 1109.59663
Hartree 5962.74532 9583.44436 6482.25307 -328.25075 1131.08386 205.65658
E(xc) -2772.78455 -2774.78343 -2772.50298 1.02634 5.73671 4.85198
Local -10758.99103-18310.35487-12153.37229 556.59861 -3284.98899 -1235.79999
n-local -1260.20645 -1258.92007 -1258.20773 -8.18523 -0.06366 -5.08302
augment 137.01001 139.35809 140.75058 -0.39144 2.31991 0.20526
Kinetic 11610.25572 11708.28457 11664.76636 -18.81586 -79.28321 -75.13474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7615269 -14.0927517 -17.0622633 1.4277032 -1.1745692 4.2927134
in kB -12.3589449 -9.2834418 -11.2395741 0.9404834 -0.7737342 2.8277767
external PRESSURE = -10.9606536 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.484E+02 -.133E+02 -.769E+02 0.519E+02 0.144E+02 0.791E+02 -.356E+01 -.113E+01 -.225E+01 -.138E-03 -.241E-02 0.211E-02
-.546E+02 0.702E+02 -.966E+02 0.552E+02 -.708E+02 0.972E+02 -.525E+00 0.656E+00 -.584E+00 0.969E-04 -.760E-03 0.134E-02
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-----------------------------------------------------------------------------------------------
0.919E+01 0.586E+01 0.605E+02 0.535E-12 -.806E-12 0.108E-11 -.918E+01 -.586E+01 -.605E+02 -.229E-01 -.338E-01 -.910E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58824 5.97616 11.82105 0.005744 -0.007965 0.014117
0.28912 6.67259 12.41204 -0.004752 -0.005474 0.001433
0.37752 7.94450 11.82867 0.003802 0.001993 -0.000152
12.76592 8.05926 10.79995 0.014491 -0.006689 0.008336
1.30643 8.88636 12.25601 -0.010948 0.002221 -0.009621
2.12492 8.47226 13.29952 -0.009016 -0.013840 -0.005763
2.04989 7.19076 0.46105 -0.007612 -0.011757 0.002427
1.13584 6.23982 0.02406 -0.010804 -0.015057 -0.001604
2.90477 7.16194 1.67434 0.015613 -0.000229 0.014051
3.02612 9.30225 0.72941 0.006847 -0.004704 0.010755
3.66513 9.06131 3.09624 0.012629 0.013908 0.005320
4.60157 10.08329 3.23729 0.002196 0.005300 0.009828
4.68177 10.80024 4.43245 0.002884 0.008155 -0.003535
3.81992 10.47425 5.47787 0.001054 -0.013093 -0.016475
2.88638 9.43875 5.34362 0.001768 0.010411 -0.005333
2.80933 8.73346 4.15705 -0.006694 -0.006242 -0.001577
4.46554 12.27636 6.99202 0.003154 -0.001166 0.005288
5.85404 12.37302 7.02385 0.007249 0.005419 0.005601
6.43930 0.03157 7.59431 0.003964 -0.000733 0.004568
5.63189 1.04383 8.11532 0.003928 -0.000609 -0.001191
4.23886 0.95311 8.04075 0.010719 0.006098 0.006462
3.66144 13.30190 7.47535 0.002939 0.006034 0.008002
7.18490 2.06995 9.81053 0.003514 0.000829 0.006863
7.30363 3.44117 10.37797 -0.008063 -0.002627 -0.007011
6.34794 4.25428 9.76084 -0.003031 0.005507 0.000383
5.66521 3.45609 8.72103 0.002161 0.005046 0.011614
6.14036 5.58496 10.11001 -0.003605 -0.001614 -0.008017
7.00840 6.06854 11.07989 -0.002585 0.003507 -0.000300
7.98555 5.26405 11.67179 0.003466 0.002509 0.000081
8.15781 3.91913 11.36528 -0.001798 0.000829 0.006184
8.83748 6.12179 12.52229 -0.000054 0.004192 -0.001120
7.19904 7.46297 11.55908 0.004816 0.005437 0.000740
9.26684 8.57675 12.48422 0.000492 -0.001922 0.009821
10.27470 8.52371 0.04961 0.000626 0.000748 -0.003019
11.27002 9.49113 0.06208 0.002680 -0.005477 0.003536
11.24132 10.53477 12.54418 0.007204 -0.002344 0.006127
10.20368 10.63132 11.61774 -0.000666 0.000083 -0.008389
9.21733 9.65111 11.58169 0.004125 -0.002102 -0.001471
12.60454 11.97318 0.38038 0.007528 0.006227 0.009712
0.47391 12.09814 0.75703 -0.018165 -0.001583 -0.009238
0.79254 12.49296 2.06221 -0.009266 -0.002119 -0.002786
13.23267 12.79472 2.95300 0.004158 -0.003904 -0.001738
11.89880 12.77645 2.52322 -0.005024 -0.004364 -0.015202
11.57994 12.35221 1.25012 0.001418 -0.000692 -0.010314
12.57380 12.31309 5.24386 0.007097 -0.001780 0.000695
12.62131 13.03136 6.52211 0.006369 0.006718 0.002283
0.20614 0.47924 6.45921 0.001681 -0.002583 -0.011659
0.69551 0.52767 5.03699 0.005399 0.003514 0.000731
0.62338 1.17052 7.59323 0.002666 -0.003668 -0.002503
13.32083 0.96919 8.73958 0.000453 0.002711 0.001227
12.15524 0.20816 8.71212 0.001292 0.003749 0.000672
11.79300 12.89395 7.62407 -0.006187 -0.005040 0.000645
11.45646 0.31711 10.00425 0.004528 0.011361 0.009562
0.04907 1.49600 10.15355 -0.006296 -0.003449 0.011637
11.92503 1.47354 12.16685 0.000369 0.004491 -0.003798
10.57595 1.48336 12.56659 -0.006008 0.005521 0.007646
10.21416 1.92587 0.43416 -0.006165 0.002110 0.007598
11.18689 2.39219 1.32039 -0.001062 -0.009045 -0.020869
12.53163 2.35786 0.94494 -0.002698 0.006059 0.011904
12.90161 1.89024 13.09078 0.008126 0.001830 0.001864
9.78687 3.38819 3.06859 0.010428 -0.008780 0.000669
8.84589 4.02725 2.25478 -0.003480 0.004824 -0.015337
7.77118 4.70766 2.83221 -0.009225 0.004813 -0.000568
7.62704 4.75412 4.21657 -0.003320 0.004307 0.009266
8.56518 4.10129 5.02860 -0.000980 -0.003323 -0.005881
9.63400 3.41723 4.46270 0.002769 -0.001052 0.021495
5.38576 5.38305 5.36759 -0.003669 -0.004156 -0.001316
5.11139 6.52383 6.31432 0.000506 0.001954 0.001879
6.22206 7.37635 6.30578 -0.001856 0.006954 0.005318
7.16599 6.88731 5.27954 -0.000511 -0.000725 0.003215
6.37295 8.45261 7.17628 -0.001620 0.002132 0.004078
5.30574 8.65772 8.03823 -0.003239 0.007703 0.003385
4.15045 7.87454 7.99780 0.007660 0.009419 0.000330
4.02071 6.77515 7.14679 -0.004388 -0.001461 0.003722
3.15104 8.49727 8.91065 -0.005014 -0.005320 -0.003631
5.11022 9.75610 9.01373 0.002502 -0.008852 -0.006573
3.05039 10.78756 9.98016 0.003546 -0.000758 0.000817
1.68909 10.94609 9.69972 -0.002913 -0.001148 0.000263
1.02333 12.11753 10.04792 -0.005508 0.009246 0.001275
1.72899 13.19428 10.59209 0.000155 0.003652 0.000711
3.05619 12.99411 10.98558 0.001475 -0.001728 0.000498
3.70984 11.79420 10.70647 -0.000061 -0.001387 0.002801
1.49730 3.64567 9.99698 -0.023186 0.008049 -0.011990
0.09756 3.06963 10.15844 -0.006376 -0.006675 0.002944
12.56838 3.59215 9.17366 0.008344 0.007455 -0.005733
12.96274 4.29742 8.08813 0.007178 -0.004923 -0.001882
0.90014 4.51735 7.80129 0.011053 0.002262 0.010423
1.85956 4.17781 8.69265 0.023993 0.005212 -0.030211
11.07047 5.85485 7.88368 0.001876 -0.021264 0.000804
10.86335 6.98519 6.97539 0.001130 0.000162 0.006248
11.50734 6.70617 5.76120 0.006037 -0.007747 -0.006584
12.29447 5.46053 5.94062 -0.005202 -0.003567 0.008284
11.38434 7.53817 4.65172 -0.005044 0.015548 -0.008446
10.62841 8.68493 4.87491 0.002080 -0.005993 -0.004012
10.10688 9.01010 6.12912 -0.008083 0.006977 0.000821
10.18288 8.16730 7.22531 -0.004536 0.007200 -0.006970
9.33295 10.26103 6.01366 0.017767 -0.009217 0.007546
10.09977 9.67810 3.90364 0.007342 -0.018148 0.006377
8.61719 11.70419 4.13852 -0.006697 -0.004373 -0.007257
7.81635 11.59131 2.99798 0.001516 0.002770 0.003105
7.02398 12.66398 2.58824 -0.003500 -0.016207 -0.007808
7.03588 0.38174 3.33244 -0.008849 0.007792 -0.003920
7.87902 0.50586 4.44142 0.009321 -0.003462 0.016507
8.67049 12.91471 4.84085 -0.001195 -0.004820 -0.006886
5.58663 1.73920 1.93932 -0.000556 0.005090 0.012278
4.40031 2.46938 2.04970 -0.004520 -0.000718 -0.033752
3.75143 2.87396 0.88579 -0.001918 0.005079 -0.014222
4.26658 2.54598 13.03100 0.006122 -0.009879 0.012470
5.44991 1.81247 12.94614 -0.001261 -0.001860 -0.000399
6.13008 1.41640 0.69399 -0.009163 0.003419 -0.014166
12.04783 6.86753 10.90418 0.002094 -0.001696 0.007962
3.41017 8.47908 1.82421 -0.007213 0.002244 0.001024
6.19598 2.15620 8.79570 -0.000740 -0.013822 -0.002257
8.40089 7.45836 12.31118 0.007428 -0.000223 -0.000753
13.41174 13.00673 4.35103 -0.000964 0.002515 0.009550
12.28226 1.05796 10.85072 -0.005694 -0.012231 -0.015070
6.69711 5.63562 4.86062 0.008183 -0.012188 -0.021819
3.75387 9.66197 9.45096 -0.001719 0.001156 -0.000274
12.03982 5.02312 7.28524 -0.008928 0.007627 -0.005070
9.31147 10.58432 4.65409 -0.008836 0.006902 -0.014487
3.77895 11.10467 6.69587 0.008566 0.014507 0.003667
12.16071 4.85607 12.07097 0.002936 0.010653 -0.001496
12.52653 8.96031 10.00856 -0.001930 0.000458 -0.002791
3.10474 6.23585 2.44528 -0.008434 -0.007008 0.000446
3.33658 10.47398 0.58522 0.000255 0.006669 -0.005592
12.27390 11.47619 12.52878 0.001553 -0.001767 0.013272
7.76039 1.05368 10.15916 -0.004101 0.004900 0.002636
4.81118 3.83106 7.92900 0.001302 0.000061 -0.002234
9.75631 5.76487 13.24202 0.002600 0.004595 -0.001219
6.48581 8.43171 11.34418 0.006869 -0.003405 -0.003500
10.93821 2.77109 2.63177 -0.018951 0.006422 -0.000851
11.96567 11.27918 5.00218 -0.003449 -0.004189 -0.000755
1.52721 1.26224 4.53580 -0.002204 -0.002805 0.006634
10.34398 13.32986 10.25074 0.000056 -0.000207 0.000730
2.26267 3.72726 10.96388 0.015632 0.000544 0.002533
1.23285 1.01438 10.79350 0.005956 -0.010989 -0.002795
4.68587 4.43466 5.07973 0.001286 -0.002655 -0.002130
8.16488 7.44323 4.84379 0.004820 0.004105 -0.003520
2.01169 8.09799 9.12208 0.001687 -0.002169 -0.000572
5.92207 10.59796 9.35040 -0.003677 -0.001916 -0.002713
6.21341 1.45781 3.14046 0.016830 -0.015069 -0.007379
10.51746 5.64198 8.96148 -0.004058 0.000613 -0.002812
13.04423 4.90141 5.15970 -0.003223 0.002113 -0.004743
8.77919 10.87462 6.92287 -0.007215 0.000954 0.001696
10.24394 9.70678 2.69645 -0.003233 0.006634 0.000117
1.34791 9.89247 11.84496 -0.001179 -0.004699 -0.000506
1.04053 5.25460 0.48183 0.002526 0.011243 0.005210
5.24294 10.34706 2.39875 -0.003108 -0.002145 0.010465
5.39325 11.61827 4.52881 -0.000919 -0.003328 -0.002407
2.20218 9.22841 6.16605 -0.002292 0.002665 0.001177
2.06530 7.94607 4.04003 -0.005789 -0.001330 0.000343
6.49480 11.56345 6.68177 0.000587 0.003551 0.000975
7.52317 0.08475 7.68457 -0.007080 -0.000785 0.000166
3.61766 1.73843 8.46524 0.001533 -0.003170 -0.000657
2.58406 13.16121 7.47059 -0.008925 -0.002639 -0.002369
5.38206 6.20373 9.63265 0.004235 -0.003787 -0.000814
8.93349 3.31079 11.83020 0.004268 0.001508 0.009034
10.29567 7.72241 0.78028 -0.001733 0.010518 -0.001763
12.04832 9.45125 0.82260 -0.001814 0.004812 0.000881
10.16026 11.47083 10.92719 0.007615 0.007519 -0.004484
8.41170 9.73453 10.85311 0.006439 0.001283 -0.006781
1.27064 11.83654 0.06116 0.005672 -0.001507 0.001314
1.83411 12.52184 2.38268 0.010279 -0.001508 0.002439
11.10174 13.07031 3.20566 0.001938 0.001576 0.000919
10.54078 12.28758 0.93120 0.001484 -0.000059 0.002280
1.48978 1.82925 7.56467 0.001281 -0.000006 -0.002639
10.93026 12.22574 7.65485 0.003882 0.007873 -0.000611
9.80784 1.11154 11.89074 0.004578 -0.000039 0.001268
9.16737 1.88366 0.73358 -0.001049 -0.001016 -0.006291
13.29178 2.67337 1.66185 -0.005496 -0.000025 -0.007571
0.48858 1.85154 12.83462 -0.002076 -0.002596 -0.000365
8.98879 4.06226 1.17822 -0.004409 -0.000259 0.003160
7.05929 5.23872 2.19878 -0.002889 0.001696 -0.004538
8.46335 4.15525 6.11521 0.004521 -0.004184 -0.008759
10.37778 2.91846 5.08614 0.003344 -0.002295 -0.008752
7.24842 9.10145 7.18661 -0.000670 0.001254 -0.003623
3.12397 6.16014 7.13077 -0.006313 -0.007787 -0.007491
1.11386 10.14630 9.24027 -0.002099 0.001900 -0.000203
13.42580 12.14506 9.88354 -0.006044 -0.000160 -0.003328
3.58551 0.32458 11.50195 -0.000995 -0.000717 0.000856
4.74771 11.66999 11.00339 -0.006041 0.000747 0.002000
13.24094 3.36793 11.16990 0.005562 0.003422 -0.004311
11.51266 3.42689 9.38280 -0.003472 -0.000395 0.005316
1.16939 4.98815 6.85502 -0.001748 -0.010407 0.008859
2.91258 4.38991 8.50796 -0.018640 -0.006515 -0.003537
11.81935 7.29361 3.68192 -0.009480 0.004511 0.002468
9.73344 8.40865 8.18889 0.000910 -0.005558 0.001197
7.78803 10.65046 2.44828 0.001075 0.012064 0.002293
6.36430 12.54800 1.72950 0.002521 0.007517 0.004437
7.86915 1.44282 4.99326 0.001588 0.016435 0.010101
9.30349 13.00722 5.72111 0.002277 0.002155 0.000162
4.01937 2.72362 3.03952 0.002040 0.003570 0.008468
2.83362 3.45847 0.96499 -0.002679 0.004916 0.007697
5.86078 1.52816 11.97651 -0.009384 0.002973 0.023530
7.06603 0.86563 0.61314 0.004018 -0.004436 0.000264
11.26283 6.61424 10.29611 -0.006179 -0.007125 -0.005307
3.74192 2.86581 12.13245 -0.000735 -0.003683 0.019377
-----------------------------------------------------------------------------------
total drift: -0.009974 -0.038010 0.031857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4412402167 eV
energy without entropy= -1428.4882433079 energy(sigma->0) = -1428.45690791
d Force = 0.2842071E-03[ 0.220E-03, 0.348E-03] d Energy = 0.3103115E-03-0.261E-04
d Force = 0.7478656E+00[ 0.748E+00, 0.748E+00] d Ewald = 0.7478657E+00-0.503E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000310 1 .order -0.000284 -0.000348 -0.000220
(g-gl).g = 0.233E-02 g.g = 0.212E-02 gl.gl = 0.213E-02
g(Force) = 0.212E-02 g(Stress)= 0.000E+00 ortho =-0.177E-03
gamma = 1.09609
trial = 0.18127
opt step = 0.49240 (harmonic = 0.49240) maximal distance =0.00252459
next E = -1428.441403 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1255629E-03 (-0.2610027E-01)
number of electron 692.0000074 magnetization
augmentation part 29.5135110 magnetization
free energy = -0.142844111401E+04 energy without entropy= -0.142848811118E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.4260080E-03 (-0.5510045E-03)
number of electron 692.0000074 magnetization
augmentation part 29.5138915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9572
0.9572
free energy = -0.142844154001E+04 energy without entropy= -0.142848859176E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.3130056E-04 (-0.1437010E-04)
number of electron 692.0000074 magnetization
augmentation part 29.5137687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4819
0.9507 2.0132
free energy = -0.142844150871E+04 energy without entropy= -0.142848857312E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.8739735E-06 (-0.8493305E-05)
number of electron 692.0000074 magnetization
augmentation part 29.5137687 magnetization
free energy = -0.142844150959E+04 energy without entropy= -0.142848853349E+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 -57.1054 2 -55.1921 3 -55.2090 4 -57.1252 5 -55.0490
6 -55.2583 7 -55.2736 8 -55.1585 9 -57.1941 10 -57.2196
11 -55.3146 12 -54.3980 13 -54.2791 14 -55.8316 15 -54.3353
16 -54.4493 17 -55.6416 18 -54.2225 19 -54.3184 20 -55.3645
21 -54.3746 22 -54.2091 23 -57.3831 24 -55.4919 25 -55.4868
26 -57.4261 27 -55.3891 28 -55.4975 29 -55.4651 30 -55.3122
31 -57.3622 32 -57.4070 33 -55.2776 34 -54.0793 35 -54.0327
36 -55.3943 37 -53.8467 38 -54.1070 39 -55.5348 40 -54.1033
41 -54.2676 42 -55.2147 43 -54.2293 44 -54.0861 45 -57.2669
46 -55.2956 47 -55.3747 48 -57.2572 49 -55.2418 50 -55.4468
51 -55.2185 52 -55.1667 53 -56.9067 54 -57.4567 55 -55.3349
56 -54.1633 57 -54.2518 58 -55.6592 59 -54.1407 60 -54.2337
61 -55.9382 62 -54.3404 63 -54.5181 64 -55.3620 65 -54.6274
66 -54.4738 67 -57.1767 68 -55.3513 69 -55.3515 70 -57.2381
71 -55.1947 72 -55.2965 73 -55.3416 74 -55.2723 75 -57.2843
76 -57.1343 77 -55.2707 78 -54.1362 79 -54.1870 80 -55.7137
81 -54.0968 82 -54.1504 83 -56.4178 84 -54.9894 85 -54.9809
86 -56.0030 87 -55.1475 88 -54.5884 89 -57.8294 90 -55.5590
91 -55.5654 92 -57.6787 93 -55.3727 94 -55.4005 95 -55.3816
96 -55.3616 97 -57.3064 98 -57.2505 99 -55.3952 100 -54.4976
101 -54.3818 102 -55.8104 103 -54.2612 104 -54.4756 105 -55.4049
106 -53.7338 107 -53.7990 108 -53.5993 109 -53.9302 110 -53.9957
111 -70.2294 112 -70.5677 113 -70.8690 114 -70.8248 115 -70.6455
116 -70.5282 117 -70.5511 118 -70.6552 119 -71.1458 120 -70.7554
121 -77.2342 122 -75.7984 123 -75.7722 124 -75.8963 125 -75.9598
126 -76.8217 127 -76.0559 128 -76.1489 129 -76.1081 130 -76.1133
131 -77.2634 132 -76.0443 133 -75.8930 134 -75.4917 135 -75.7267
136 -77.1600 137 -75.8098 138 -75.9759 139 -75.9722 140 -75.8460
141 -77.0695 142 -76.6571 143 -76.4033 144 -76.0213 145 -75.9424
146 -37.9130 147 -38.0637 148 -37.5814 149 -37.5890 150 -37.7150
151 -37.7321 152 -37.4446 153 -37.4628 154 -37.7126 155 -37.6171
156 -38.3676 157 -38.1784 158 -37.2369 159 -37.3703 160 -36.9259
161 -37.2457 162 -37.2924 163 -37.3811 164 -37.5372 165 -37.3938
166 -38.2465 167 -38.0847 168 -37.1993 169 -37.6714 170 -37.3660
171 -37.3995 172 -37.5746 173 -37.6834 174 -37.9899 175 -37.8291
176 -38.1380 177 -38.2293 178 -37.2394 179 -37.6431 180 -37.3318
181 -37.1631 182 -37.8315 183 -38.0662 184 -38.1398 185 -37.7037
186 -38.2895 187 -38.3262 188 -37.6576 189 -37.6965 190 -37.5560
191 -37.7711 192 -36.8267 193 -36.9901 194 -37.2875 195 -37.5261
196 -39.8107 197 -36.7616
E-fermi : -0.3373 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9489 2.00000
2 -22.6435 2.00000
3 -22.6356 2.00000
4 -22.5843 2.00000
5 -22.5810 2.00000
6 -22.5353 2.00000
7 -22.5002 2.00000
8 -22.4893 2.00000
9 -22.4216 2.00000
10 -22.3972 2.00000
11 -22.3560 2.00000
12 -22.3529 2.00000
13 -22.3128 2.00000
14 -22.2441 2.00000
15 -22.1803 2.00000
16 -22.0585 2.00000
17 -22.0455 2.00000
18 -21.9329 2.00000
19 -21.8807 2.00000
20 -21.8480 2.00000
21 -21.8420 2.00000
22 -21.8178 2.00000
23 -21.7567 2.00000
24 -21.6954 2.00000
25 -21.4657 2.00000
26 -20.2365 2.00000
27 -19.9120 2.00000
28 -19.8472 2.00000
29 -19.8337 2.00000
30 -19.7339 2.00000
31 -19.6961 2.00000
32 -19.6874 2.00000
33 -19.6585 2.00000
34 -19.6167 2.00000
35 -19.3385 2.00000
36 -18.1238 2.00000
37 -18.0605 2.00000
38 -17.9329 2.00000
39 -17.8946 2.00000
40 -17.7075 2.00000
41 -17.2399 2.00000
42 -17.0890 2.00000
43 -17.0726 2.00000
44 -16.9285 2.00000
45 -16.8588 2.00000
46 -16.8024 2.00000
47 -16.7240 2.00000
48 -16.6461 2.00000
49 -16.5494 2.00000
50 -16.3464 2.00000
51 -15.9761 2.00000
52 -15.9104 2.00000
53 -15.8177 2.00000
54 -15.7087 2.00000
55 -15.5783 2.00000
56 -15.3208 2.00000
57 -15.2355 2.00000
58 -15.2113 2.00000
59 -15.0326 2.00000
60 -14.9630 2.00000
61 -14.9468 2.00000
62 -14.7354 2.00000
63 -14.7037 2.00000
64 -14.6774 2.00000
65 -14.3792 2.00000
66 -14.2864 2.00000
67 -14.2469 2.00000
68 -14.1799 2.00000
69 -14.1505 2.00000
70 -14.1293 2.00000
71 -14.0407 2.00000
72 -13.9846 2.00000
73 -13.9411 2.00000
74 -13.9292 2.00000
75 -13.8815 2.00000
76 -13.8228 2.00000
77 -13.6656 2.00000
78 -13.5859 2.00000
79 -13.4462 2.00000
80 -13.3331 2.00000
81 -12.9965 2.00000
82 -12.8751 2.00000
83 -12.8433 2.00000
84 -12.7444 2.00000
85 -12.6144 2.00000
86 -12.5240 2.00000
87 -12.5107 2.00000
88 -12.4559 2.00000
89 -12.4029 2.00000
90 -12.2420 2.00000
91 -12.1312 2.00000
92 -11.9592 2.00000
93 -11.9264 2.00000
94 -11.6976 2.00000
95 -11.6647 2.00000
96 -11.5723 2.00000
97 -11.4173 2.00000
98 -11.4044 2.00000
99 -11.2699 2.00000
100 -11.1676 2.00000
101 -11.1268 2.00000
102 -11.0240 2.00000
103 -10.9952 2.00000
104 -10.9520 2.00000
105 -10.9332 2.00000
106 -10.8522 2.00000
107 -10.7903 2.00000
108 -10.6433 2.00000
109 -10.6080 2.00000
110 -10.5244 2.00000
111 -10.4997 2.00000
112 -10.4836 2.00000
113 -10.3752 2.00000
114 -10.3330 2.00000
115 -10.2914 2.00000
116 -10.2282 2.00000
117 -10.2181 2.00000
118 -10.1575 2.00000
119 -10.1336 2.00000
120 -10.0576 2.00000
121 -10.0046 2.00000
122 -9.9608 2.00000
123 -9.8720 2.00000
124 -9.7501 2.00000
125 -9.6657 2.00000
126 -9.5262 2.00000
127 -9.4219 2.00000
128 -9.3714 2.00000
129 -9.2808 2.00000
130 -9.1708 2.00000
131 -9.1313 2.00000
132 -9.0683 2.00000
133 -9.0549 2.00000
134 -8.9953 2.00000
135 -8.9043 2.00000
136 -8.8106 2.00000
137 -8.7701 2.00000
138 -8.7520 2.00000
139 -8.7386 2.00000
140 -8.6581 2.00000
141 -8.6487 2.00000
142 -8.4238 2.00000
143 -8.3568 2.00000
144 -8.3043 2.00000
145 -8.2364 2.00000
146 -8.0955 2.00000
147 -8.0621 2.00000
148 -8.0370 2.00000
149 -7.9679 2.00000
150 -7.8634 2.00000
151 -7.8182 2.00000
152 -7.8015 2.00000
153 -7.7518 2.00000
154 -7.7391 2.00000
155 -7.6707 2.00000
156 -7.6274 2.00000
157 -7.5836 2.00000
158 -7.5266 2.00000
159 -7.4831 2.00000
160 -7.3803 2.00000
161 -7.3433 2.00000
162 -7.2990 2.00000
163 -7.2534 2.00000
164 -7.1686 2.00000
165 -7.1493 2.00000
166 -7.1119 2.00000
167 -7.0956 2.00000
168 -7.0768 2.00000
169 -7.0717 2.00000
170 -7.0583 2.00000
171 -7.0059 2.00000
172 -6.9833 2.00000
173 -6.9712 2.00000
174 -6.9602 2.00000
175 -6.9203 2.00000
176 -6.8878 2.00000
177 -6.8673 2.00000
178 -6.8459 2.00000
179 -6.8093 2.00000
180 -6.7744 2.00000
181 -6.7658 2.00000
182 -6.7486 2.00000
183 -6.6990 2.00000
184 -6.6918 2.00000
185 -6.6416 2.00000
186 -6.6363 2.00000
187 -6.6135 2.00000
188 -6.5884 2.00000
189 -6.5372 2.00000
190 -6.5267 2.00000
191 -6.4722 2.00000
192 -6.4314 2.00000
193 -6.4120 2.00000
194 -6.3888 2.00000
195 -6.3518 2.00000
196 -6.3328 2.00000
197 -6.3285 2.00000
198 -6.3108 2.00000
199 -6.2910 2.00000
200 -6.2462 2.00000
201 -6.2268 2.00000
202 -6.1814 2.00000
203 -6.1466 2.00000
204 -6.1334 2.00000
205 -6.1009 2.00000
206 -6.0774 2.00000
207 -6.0624 2.00000
208 -6.0531 2.00000
209 -6.0058 2.00000
210 -5.9802 2.00000
211 -5.9623 2.00000
212 -5.9480 2.00000
213 -5.9048 2.00000
214 -5.8951 2.00000
215 -5.8708 2.00000
216 -5.8594 2.00000
217 -5.8434 2.00000
218 -5.8187 2.00000
219 -5.8069 2.00000
220 -5.7778 2.00000
221 -5.7515 2.00000
222 -5.7235 2.00000
223 -5.7060 2.00000
224 -5.6621 2.00000
225 -5.6433 2.00000
226 -5.6318 2.00000
227 -5.5915 2.00000
228 -5.5703 2.00000
229 -5.5274 2.00000
230 -5.5033 2.00000
231 -5.4871 2.00000
232 -5.4702 2.00000
233 -5.4625 2.00000
234 -5.4140 2.00000
235 -5.4048 2.00000
236 -5.3518 2.00000
237 -5.3241 2.00000
238 -5.3059 2.00000
239 -5.2772 2.00000
240 -5.2566 2.00000
241 -5.2357 2.00000
242 -5.2083 2.00000
243 -5.1871 2.00000
244 -5.1555 2.00000
245 -5.1312 2.00000
246 -5.1228 2.00000
247 -5.0738 2.00000
248 -5.0545 2.00000
249 -5.0459 2.00000
250 -5.0306 2.00000
251 -5.0094 2.00000
252 -4.9609 2.00000
253 -4.9297 2.00000
254 -4.9171 2.00000
255 -4.8875 2.00000
256 -4.8662 2.00000
257 -4.8019 2.00000
258 -4.7896 2.00000
259 -4.7713 2.00000
260 -4.7364 2.00000
261 -4.7226 2.00000
262 -4.6830 2.00000
263 -4.6466 2.00000
264 -4.5961 2.00000
265 -4.5799 2.00000
266 -4.5140 2.00000
267 -4.4411 2.00000
268 -4.3517 2.00000
269 -4.2869 2.00000
270 -4.2694 2.00000
271 -4.2487 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -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 904.81754 904.81754 904.81754
Ewald -3843.00212 -7.51037 -3023.88631 -199.42239 2223.67119 1109.89241
Hartree 5961.82013 9582.08984 6483.35711 -327.82952 1130.88728 205.84601
E(xc) -2772.76918 -2774.76746 -2772.47982 1.02938 5.73620 4.85252
Local -10756.71760-18307.40081-12156.20185 555.15871 -3284.45813 -1236.27095
n-local -1260.18359 -1258.90037 -1258.18142 -8.19322 -0.05991 -5.07860
augment 137.01083 139.35889 140.75046 -0.39383 2.32114 0.20323
Kinetic 11610.21429 11708.22050 11664.52660 -18.88749 -79.30370 -75.15707
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8096965 -14.0922374 -17.2976794 1.4616445 -1.2059197 4.2875500
in kB -12.3906761 -9.2831029 -11.3946519 0.9628419 -0.7943861 2.8243753
external PRESSURE = -11.0228103 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.376E+02 -.157E+02 -.442E+02 -.396E+02 0.171E+02 0.495E+02 0.205E+01 -.140E+01 -.535E+01 0.729E-03 -.130E-03 -.392E-03
0.438E+02 -.293E+02 -.178E+02 -.487E+02 0.324E+02 0.182E+02 0.482E+01 -.310E+01 -.442E+00 0.552E-03 -.247E-04 0.112E-03
-.140E+02 0.263E+02 0.246E+02 0.162E+02 -.279E+02 -.296E+02 -.217E+01 0.155E+01 0.507E+01 -.157E-04 0.196E-03 0.185E-03
-.399E+02 0.361E+02 0.208E+02 0.449E+02 -.391E+02 -.213E+02 -.494E+01 0.293E+01 0.493E+00 -.660E-03 0.345E-03 0.587E-03
0.563E+02 0.270E+01 0.315E+02 -.619E+02 -.455E+01 -.358E+02 0.559E+01 0.185E+01 0.430E+01 -.291E-03 -.260E-03 0.152E-03
0.927E+01 -.178E+02 0.174E+02 -.122E+02 0.196E+02 -.222E+02 0.293E+01 -.179E+01 0.484E+01 0.526E-03 -.255E-03 0.617E-03
-----------------------------------------------------------------------------------------------
0.913E+01 0.591E+01 0.605E+02 0.547E-12 -.806E-12 0.103E-11 -.910E+01 -.588E+01 -.604E+02 -.408E-01 -.567E-01 -.136E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58805 5.97526 11.82193 0.004486 0.008248 0.003092
0.28880 6.67196 12.41266 0.002245 -0.013733 0.010662
0.37748 7.94369 11.82901 -0.002680 -0.004816 -0.003636
12.76613 8.05828 10.80032 0.003427 -0.005697 -0.001139
1.30638 8.88527 12.25589 0.001600 0.012434 -0.001306
2.12511 8.47147 13.29950 -0.010481 -0.009093 -0.007991
2.04981 7.19025 0.46127 -0.001595 -0.014363 0.012197
1.13560 6.23923 0.02481 -0.013592 -0.008044 -0.008376
2.90462 7.16175 1.67489 0.015749 -0.006354 0.018360
3.02635 9.30168 0.72931 0.006786 0.004224 0.011078
3.66525 9.06143 3.09648 0.002279 0.004807 0.002260
4.60172 10.08311 3.23731 0.010062 0.011524 0.007676
4.68202 10.80013 4.43238 0.003102 0.013815 0.003543
3.82001 10.47464 5.47798 0.003116 -0.011698 -0.016801
2.88626 9.43942 5.34362 -0.008362 0.004855 0.002474
2.80905 8.73386 4.15711 0.001168 0.003914 0.004741
4.46571 12.27653 6.99223 0.009749 0.003461 0.004217
5.85427 12.37312 7.02401 0.007617 0.009317 0.009783
6.43956 0.03151 7.59504 0.003674 -0.002673 0.000722
5.63232 1.04396 8.11609 -0.004946 -0.010458 -0.005801
4.23918 0.95317 8.04133 0.009244 0.008136 0.005314
3.66174 13.30212 7.47540 0.003670 0.013432 0.014397
7.18491 2.07011 9.81159 0.006428 -0.000546 0.008636
7.30370 3.44154 10.37875 -0.003207 -0.005300 -0.003855
6.34833 4.25464 9.76124 -0.006869 -0.002173 -0.007747
5.66577 3.45614 8.72128 -0.002661 0.007968 0.009375
6.14063 5.58530 10.10986 0.006320 0.002059 0.005121
7.00851 6.06893 11.08015 -0.007814 0.005761 -0.006195
7.98536 5.26431 11.67232 0.008829 0.021452 0.009871
8.15780 3.91959 11.36637 -0.017605 -0.003399 -0.009867
8.83734 6.12249 12.52297 -0.005580 0.003528 -0.010532
7.19927 7.46365 11.55905 0.005311 0.003735 0.001576
9.26744 8.57739 12.48373 -0.002423 -0.005072 0.009492
10.27496 8.52459 0.04942 -0.003855 -0.010296 0.004971
11.27019 9.49178 0.06205 0.019123 0.008067 0.003741
11.24214 10.53518 12.54360 0.005384 -0.004249 0.008843
10.20466 10.63129 11.61676 0.012606 0.014392 -0.009225
9.21841 9.65131 11.58068 -0.002404 -0.006366 -0.000962
12.60539 11.97326 0.37986 0.001681 0.009352 0.020133
0.47451 12.09787 0.75691 -0.004010 -0.001478 -0.014795
0.79298 12.49276 2.06214 0.004934 -0.005092 -0.002585
13.23337 12.79455 2.95300 -0.005927 -0.002942 -0.005936
11.89948 12.77651 2.52306 -0.007215 -0.008904 -0.024125
11.58075 12.35221 1.24972 -0.004285 0.003817 -0.003217
12.57399 12.31317 5.24349 0.001523 -0.011417 0.003593
12.62155 13.03145 6.52166 -0.003451 0.002961 0.009130
0.20642 0.47893 6.45865 0.010542 0.013559 0.010095
0.69599 0.52732 5.03674 0.004643 0.002657 0.001685
0.62357 1.17049 7.59297 0.005458 -0.005725 -0.009121
13.32089 0.96930 8.73940 0.010944 0.010711 -0.003022
12.15537 0.20862 8.71200 -0.007528 -0.010352 -0.021230
11.79300 12.89434 7.62366 0.000014 0.001340 0.004280
11.45647 0.31746 10.00361 0.004867 0.015465 0.020710
0.04893 1.49644 10.15337 0.003097 -0.012173 0.009155
11.92510 1.47348 12.16661 -0.001519 0.003736 -0.008285
10.57596 1.48297 12.56612 -0.007172 0.013236 0.024717
10.21412 1.92562 0.43399 -0.011474 -0.003860 -0.003190
11.18673 2.39190 1.32034 0.002121 -0.008161 -0.021507
12.53151 2.35769 0.94502 -0.000092 0.000238 -0.001859
12.90161 1.89005 13.09046 -0.006916 0.010643 0.025313
9.78675 3.38801 3.06850 -0.000090 -0.001718 -0.010532
8.84570 4.02718 2.25421 -0.003298 0.005592 0.002249
7.77096 4.70786 2.83199 0.001723 -0.002292 -0.000605
7.62672 4.75433 4.21652 0.001147 -0.000460 -0.005894
8.56487 4.10143 5.02826 -0.004404 -0.001291 0.006005
9.63351 3.41736 4.46257 0.015698 -0.009160 0.014206
5.38498 5.38300 5.36710 0.012928 0.014853 0.005732
5.11062 6.52389 6.31396 -0.002463 0.001623 0.003243
6.22117 7.37655 6.30561 0.004281 -0.000992 -0.003200
7.16538 6.88719 5.27918 -0.003569 0.009124 0.012309
6.37215 8.45270 7.17617 -0.003154 0.001100 0.004888
5.30500 8.65770 8.03836 0.004496 0.005581 -0.002815
4.14991 7.87444 7.99773 0.000060 0.009408 0.003867
4.01985 6.77519 7.14650 0.006463 0.002948 0.004183
3.15044 8.49708 8.91084 -0.006082 -0.006105 -0.003535
5.10967 9.75597 9.01386 -0.007190 -0.015091 -0.007410
3.04994 10.78727 9.98058 -0.002976 0.000711 0.000205
1.68865 10.94601 9.69988 0.001525 0.010784 0.005598
1.02312 12.11776 10.04796 -0.004961 0.006963 -0.000276
1.72878 13.19450 10.59230 0.002621 -0.000860 -0.000833
3.05586 12.99395 10.98613 0.000900 -0.005198 -0.001880
3.70925 11.79376 10.70716 -0.000384 0.003751 0.003018
1.49769 3.64566 9.99628 -0.027492 0.006976 -0.019261
0.09791 3.06964 10.15815 -0.008716 0.003194 0.007621
12.56872 3.59240 9.17353 0.003207 0.003207 -0.002808
12.96270 4.29726 8.08767 0.002664 -0.001746 -0.002591
0.89980 4.51671 7.80031 0.030485 0.004035 0.008959
1.85976 4.17727 8.69148 0.013511 0.005997 -0.029038
11.07028 5.85458 7.88335 0.005985 -0.016802 -0.006493
10.86277 6.98514 6.97512 0.012624 -0.022130 0.003700
11.50666 6.70597 5.76084 0.004932 -0.002110 -0.007176
12.29381 5.46050 5.93987 0.002877 -0.013766 0.011985
11.38363 7.53821 4.65141 0.004708 0.001243 -0.005812
10.62826 8.68479 4.87472 -0.012663 0.011938 0.002060
10.10652 9.01000 6.12913 -0.001473 -0.003296 -0.004886
10.18242 8.16682 7.22510 -0.011633 0.024966 -0.006795
9.33274 10.26071 6.01400 0.015448 0.001157 0.004637
10.09966 9.67832 3.90348 0.009170 -0.021112 0.020966
8.61744 11.70415 4.13888 -0.012579 0.006619 -0.007669
7.81638 11.59153 2.99840 -0.002063 0.003577 -0.001524
7.02388 12.66435 2.58840 0.012022 -0.022341 0.007795
7.03616 0.38207 3.33280 -0.007838 0.002605 -0.007385
7.87937 0.50614 4.44173 0.011806 -0.011021 0.018223
8.67070 12.91484 4.84123 0.004651 -0.007137 -0.001382
5.58696 1.73950 1.93953 0.000382 0.002634 0.017021
4.40068 2.46983 2.05005 0.001522 -0.002882 -0.019232
3.75165 2.87401 0.88636 -0.013788 0.012338 -0.017039
4.26613 2.54565 13.03153 0.006673 -0.009455 -0.004129
5.44949 1.81213 12.94606 -0.005517 -0.000037 0.014073
6.12988 1.41629 0.69401 -0.008459 0.004961 -0.014881
12.04784 6.86657 10.90469 -0.008896 -0.002562 -0.001968
3.41005 8.47892 1.82460 -0.007815 0.001274 -0.006060
6.19614 2.15610 8.79656 0.003644 -0.005360 0.000820
8.40126 7.45912 12.31104 0.004482 -0.003093 -0.001376
13.41215 13.00657 4.35092 -0.000955 -0.000978 0.003397
12.28239 1.05841 10.85034 -0.014555 -0.019080 -0.016378
6.69692 5.63552 4.86046 -0.004888 -0.008489 -0.016584
3.75333 9.66177 9.45134 -0.000333 -0.004403 -0.003362
12.03953 5.02293 7.28501 -0.004800 0.010841 -0.019796
9.31158 10.58430 4.65436 -0.012199 0.007679 -0.013084
3.77901 11.10522 6.69613 0.006006 0.002940 -0.007314
12.16032 4.85541 12.07158 0.000094 -0.003030 0.003643
12.52675 8.95915 10.00853 0.000736 -0.004136 0.004045
3.10442 6.23580 2.44623 -0.009678 -0.000958 -0.006414
3.33684 10.47350 0.58484 -0.002214 -0.003343 -0.004143
12.27490 11.47681 12.52833 -0.010026 -0.014244 0.006922
7.76023 1.05380 10.16062 -0.006540 0.009259 -0.000469
4.81204 3.83108 7.92877 0.006896 -0.002244 0.003606
9.75594 5.76571 13.24292 0.007401 0.002106 0.001354
6.48599 8.43235 11.34407 0.008657 -0.005622 -0.003264
10.93809 2.77077 2.63178 -0.022272 0.007221 0.000984
11.96564 11.27917 5.00212 0.001971 0.003558 -0.001752
1.52785 1.26164 4.53561 0.000502 0.001346 0.004468
10.34393 13.33026 10.25008 0.003166 0.000115 0.000525
2.26306 3.72747 10.96300 0.021074 0.001936 0.007630
1.23299 1.01468 10.79333 0.001914 -0.009041 -0.003013
4.68529 4.43489 5.07918 -0.009920 -0.020011 -0.007245
8.16420 7.44347 4.84371 0.006704 0.002696 -0.004533
2.01107 8.09775 9.12227 0.006546 -0.000526 -0.001182
5.92138 10.59779 9.35036 0.005691 0.006753 0.000450
6.21403 1.45817 3.14095 0.007140 -0.007894 -0.021420
10.51769 5.64165 8.96117 -0.012226 0.000471 0.010153
13.04343 4.90130 5.15865 -0.010278 0.008200 0.005080
8.77901 10.87451 6.92322 -0.003823 -0.004137 -0.003612
10.24387 9.70759 2.69643 -0.002239 0.004163 -0.008249
1.34815 9.89133 11.84483 -0.002175 -0.003751 -0.002254
1.04013 5.25439 0.48306 0.002149 0.007534 0.006210
5.24336 10.34673 2.39874 -0.006513 -0.003662 0.014243
5.39364 11.61817 4.52861 -0.002216 -0.005452 -0.002517
2.20152 9.22942 6.16615 0.005091 0.004506 -0.007032
2.06482 7.94692 4.04031 -0.009687 -0.006361 -0.001558
6.49497 11.56348 6.68188 0.000288 0.004818 0.001477
7.52345 0.08439 7.68530 -0.006964 -0.000191 0.000616
3.61779 1.73846 8.46604 0.005185 -0.007372 -0.003124
2.58437 13.16161 7.47063 -0.009651 -0.003156 -0.002619
5.38268 6.20403 9.63244 -0.001326 -0.000066 -0.005054
8.93287 3.31141 11.83146 0.015339 -0.006628 0.015366
10.29560 7.72354 0.78067 -0.002625 0.015060 -0.006944
12.04846 9.45237 0.82302 -0.008916 0.003553 -0.004893
10.16185 11.47080 10.92591 0.005975 0.002678 -0.001609
8.41313 9.73467 10.85169 0.005827 0.000271 -0.006053
1.27165 11.83610 0.06106 -0.002497 0.001297 0.008359
1.83481 12.52131 2.38262 0.002521 -0.001370 0.000477
11.10225 13.07038 3.20539 0.003417 0.001015 -0.000373
10.54134 12.28786 0.93082 0.008582 -0.000070 0.003556
1.49038 1.82920 7.56447 -0.007596 -0.006367 -0.002508
10.93006 12.22639 7.65431 0.004135 0.007643 -0.000276
9.80775 1.11123 11.89038 0.004777 -0.000135 0.000433
9.16705 1.88315 0.73320 0.005940 -0.000154 -0.007060
13.29174 2.67304 1.66200 -0.006995 -0.000342 -0.009060
0.48828 1.85173 12.83483 0.010975 -0.004243 -0.005770
8.98870 4.06234 1.17765 -0.004775 -0.000623 0.004640
7.05949 5.23914 2.19845 -0.006276 0.003197 -0.005469
8.46333 4.15533 6.11500 0.003562 -0.003894 -0.011611
10.37753 2.91843 5.08572 0.000338 -0.000464 -0.007493
7.24765 9.10149 7.18630 -0.000337 0.001747 -0.002957
3.12317 6.16040 7.13067 -0.011111 -0.011169 -0.007905
1.11332 10.14661 9.24039 -0.005570 -0.004072 -0.003431
13.42564 12.14569 9.88313 -0.004668 -0.001235 -0.002862
3.58529 0.32437 11.50244 -0.000440 -0.001163 0.001392
4.74699 11.66952 11.00432 -0.003976 -0.000109 0.002342
13.24145 3.36808 11.16986 0.007572 0.002487 -0.010266
11.51305 3.42704 9.38285 -0.003918 0.000215 0.005623
1.16921 4.98706 6.85364 -0.004931 -0.012704 0.013856
2.91283 4.38895 8.50651 -0.019620 -0.006016 -0.004684
11.81862 7.29354 3.68170 -0.008752 0.004230 -0.000246
9.73283 8.40839 8.18850 0.000659 -0.006794 0.003864
7.78800 10.65043 2.44888 0.000284 0.016209 0.003199
6.36426 12.54818 1.72996 -0.002382 0.007591 -0.001765
7.86947 1.44295 4.99372 0.001582 0.017879 0.010249
9.30384 13.00719 5.72182 -0.004264 0.001986 -0.008878
4.02028 2.72460 3.04018 0.003369 0.001801 0.001774
2.83381 3.45875 0.96578 0.001291 0.002101 0.006879
5.85998 1.52752 11.97655 -0.007795 0.001832 0.018868
7.06577 0.86552 0.61290 0.005043 -0.005434 0.000887
11.26278 6.61291 10.29602 0.008202 -0.001955 0.005733
3.74099 2.86515 12.13277 0.003046 -0.005406 0.028261
-----------------------------------------------------------------------------------
total drift: -0.007379 -0.028705 0.028602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4415095872 eV
energy without entropy= -1428.4885334894 energy(sigma->0) = -1428.45718422
d Force = 0.1846862E-03[-0.837E-05, 0.378E-03] d Energy = 0.2693706E-03-0.847E-04
d Force = 0.1284913E+01[ 0.129E+01, 0.128E+01] d Ewald = 0.1284914E+01-0.915E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2760861E-03 (-0.9264500E-02)
number of electron 692.0000076 magnetization
augmentation part 29.5134760 magnetization
free energy = -0.142844178480E+04 energy without entropy= -0.142848878877E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1532460E-03 (-0.1998801E-03)
number of electron 692.0000076 magnetization
augmentation part 29.5134343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
0.9419
free energy = -0.142844193805E+04 energy without entropy= -0.142848901778E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.1257774E-04 (-0.5875540E-05)
number of electron 692.0000076 magnetization
augmentation part 29.5134453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
0.9311 1.9727
free energy = -0.142844192547E+04 energy without entropy= -0.142848896916E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.1128137E-06 (-0.3348203E-05)
number of electron 692.0000076 magnetization
augmentation part 29.5134453 magnetization
free energy = -0.142844192535E+04 energy without entropy= -0.142848897112E+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 -57.1050 2 -55.1921 3 -55.2091 4 -57.1239 5 -55.0485
6 -55.2581 7 -55.2735 8 -55.1583 9 -57.1952 10 -57.2200
11 -55.3160 12 -54.3989 13 -54.2799 14 -55.8322 15 -54.3363
16 -54.4504 17 -55.6411 18 -54.2217 19 -54.3175 20 -55.3636
21 -54.3737 22 -54.2085 23 -57.3824 24 -55.4919 25 -55.4869
26 -57.4252 27 -55.3891 28 -55.4973 29 -55.4652 30 -55.3127
31 -57.3617 32 -57.4071 33 -55.2774 34 -54.0789 35 -54.0320
36 -55.3937 37 -53.8467 38 -54.1072 39 -55.5341 40 -54.1030
41 -54.2678 42 -55.2145 43 -54.2289 44 -54.0853 45 -57.2668
46 -55.2952 47 -55.3740 48 -57.2575 49 -55.2412 50 -55.4466
51 -55.2180 52 -55.1658 53 -56.9066 54 -57.4580 55 -55.3352
56 -54.1631 57 -54.2516 58 -55.6589 59 -54.1407 60 -54.2340
61 -55.9376 62 -54.3394 63 -54.5176 64 -55.3613 65 -54.6265
66 -54.4725 67 -57.1773 68 -55.3523 69 -55.3521 70 -57.2385
71 -55.1950 72 -55.2968 73 -55.3420 74 -55.2732 75 -57.2843
76 -57.1336 77 -55.2702 78 -54.1359 79 -54.1863 80 -55.7134
81 -54.0963 82 -54.1498 83 -56.4189 84 -54.9910 85 -54.9818
86 -56.0045 87 -55.1474 88 -54.5888 89 -57.8299 90 -55.5597
91 -55.5657 92 -57.6792 93 -55.3731 94 -55.4014 95 -55.3821
96 -55.3622 97 -57.3063 98 -57.2499 99 -55.3950 100 -54.4967
101 -54.3817 102 -55.8123 103 -54.2618 104 -54.4754 105 -55.4067
106 -53.7350 107 -53.7995 108 -53.5999 109 -53.9302 110 -53.9966
111 -70.2274 112 -70.5689 113 -70.8673 114 -70.8250 115 -70.6459
116 -70.5297 117 -70.5520 118 -70.6549 119 -71.1473 120 -70.7544
121 -77.2340 122 -75.7980 123 -75.7705 124 -75.8986 125 -75.9600
126 -76.8220 127 -76.0564 128 -76.1480 129 -76.1063 130 -76.1140
131 -77.2624 132 -76.0448 133 -75.8938 134 -75.4910 135 -75.7246
136 -77.1606 137 -75.8087 138 -75.9750 139 -75.9735 140 -75.8437
141 -77.0745 142 -76.6560 143 -76.4047 144 -76.0216 145 -75.9406
146 -37.9146 147 -38.0652 148 -37.5834 149 -37.5914 150 -37.7159
151 -37.7327 152 -37.4438 153 -37.4634 154 -37.7127 155 -37.6152
156 -38.3678 157 -38.1767 158 -37.2382 159 -37.3713 160 -36.9266
161 -37.2461 162 -37.2923 163 -37.3800 164 -37.5355 165 -37.3943
166 -38.2457 167 -38.0853 168 -37.1977 169 -37.6728 170 -37.3675
171 -37.3991 172 -37.5742 173 -37.6825 174 -37.9904 175 -37.8308
176 -38.1377 177 -38.2282 178 -37.2381 179 -37.6426 180 -37.3311
181 -37.1630 182 -37.8333 183 -38.0655 184 -38.1406 185 -37.7085
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soft charge-density along one line, 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 904.81754 904.81754 904.81754
Ewald -3843.47569 -8.65320 -3023.10536 -199.15251 2223.20681 1110.10657
Hartree 5961.42824 9581.17504 6483.83242 -327.56099 1130.78771 205.95654
E(xc) -2772.76346 -2774.76256 -2772.47127 1.02990 5.73491 4.85325
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n-local -1260.17499 -1258.90031 -1258.17806 -8.18954 -0.05486 -5.07044
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Kinetic 11610.17401 11708.23440 11664.45065 -18.90284 -79.26834 -75.20324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8293185 -14.0885384 -17.3688426 1.4082730 -1.2435048 4.2783927
in kB -12.4036019 -9.2806663 -11.4415298 0.9276840 -0.8191448 2.8183431
external PRESSURE = -11.0419326 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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0.394E+02 -.225E+02 0.296E+01 -.436E+02 0.259E+02 -.555E+01 0.413E+01 -.335E+01 0.258E+01 -.839E-04 0.613E-04 0.866E-04
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0.321E+02 -.245E+02 0.343E+02 -.324E+02 0.291E+02 -.381E+02 0.274E+00 -.465E+01 0.377E+01 0.253E-03 -.206E-03 0.266E-03
0.404E+02 -.268E+02 0.348E+02 -.448E+02 0.273E+02 -.387E+02 0.440E+01 -.558E+00 0.391E+01 -.423E-04 -.249E-03 0.570E-04
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0.480E+02 0.326E+02 -.585E+01 -.527E+02 -.362E+02 0.608E+01 0.468E+01 0.362E+01 -.223E+00 0.143E-05 -.193E-04 0.127E-03
0.656E+02 0.178E+02 0.124E+02 -.698E+02 -.199E+02 -.162E+02 0.418E+01 0.216E+01 0.375E+01 0.244E-03 0.781E-04 0.157E-03
0.652E+02 0.128E+02 -.860E+01 -.708E+02 -.131E+02 0.102E+02 0.556E+01 0.255E+00 -.157E+01 0.331E-03 0.283E-04 -.208E-03
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0.106E+02 -.675E+01 0.422E+02 -.978E+01 0.705E+01 -.481E+02 -.829E+00 -.294E+00 0.588E+01 0.113E-03 0.171E-04 -.126E-03
0.479E+02 -.336E+02 0.472E+02 -.517E+02 0.364E+02 -.506E+02 0.381E+01 -.281E+01 0.336E+01 -.196E-03 0.167E-03 -.553E-04
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0.415E+02 0.308E+02 0.392E+02 -.447E+02 -.353E+02 -.416E+02 0.323E+01 0.444E+01 0.245E+01 0.184E-03 -.175E-03 -.619E-04
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0.563E+02 0.271E+01 0.315E+02 -.619E+02 -.456E+01 -.358E+02 0.558E+01 0.185E+01 0.430E+01 -.109E-03 -.102E-03 0.164E-03
0.930E+01 -.178E+02 0.174E+02 -.122E+02 0.196E+02 -.222E+02 0.293E+01 -.179E+01 0.484E+01 -.264E-03 0.105E-03 -.129E-03
-----------------------------------------------------------------------------------------------
0.906E+01 0.593E+01 0.603E+02 -.132E-11 -.135E-12 -.355E-14 -.907E+01 -.592E+01 -.603E+02 -.811E-02 -.382E-01 0.321E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58800 5.97485 11.82246 -0.003573 0.005581 -0.003031
0.28865 6.67145 12.41313 -0.000579 -0.006298 0.003557
0.37743 7.94317 11.82915 -0.000283 -0.007190 -0.000295
12.76629 8.05767 10.80051 -0.004416 -0.005716 -0.006945
1.30638 8.88480 12.25580 0.001828 0.003689 0.001935
2.12510 8.47092 13.29939 -0.002636 -0.007163 0.001559
2.04975 7.18979 0.46154 -0.000213 -0.011089 0.010780
1.13530 6.23880 0.02514 -0.004213 -0.002518 -0.000307
2.90472 7.16156 1.67541 0.004074 0.001994 -0.000176
3.02656 9.30140 0.72939 -0.002070 -0.001330 0.001640
3.66534 9.06156 3.09663 -0.001767 0.001667 0.000933
4.60192 10.08314 3.23741 0.006589 0.007578 0.008367
4.68220 10.80023 4.43239 0.000660 0.009072 0.002621
3.82010 10.47473 5.47784 0.003798 -0.002561 -0.005500
2.88609 9.43985 5.34365 -0.009477 0.001258 0.000861
2.80891 8.73414 4.15720 0.001191 0.004443 0.003797
4.46593 12.27667 6.99240 0.006984 0.009264 0.004880
5.85449 12.37329 7.02421 0.005362 0.002968 0.007797
6.43975 0.03145 7.59546 0.002003 -0.000311 0.000646
5.63251 1.04391 8.11646 -0.000628 -0.007854 -0.002358
4.23948 0.95329 8.04172 0.003445 0.005177 0.003238
3.66195 13.30240 7.47560 0.000886 0.006794 0.012228
7.18499 2.07019 9.81229 -0.002742 0.004995 0.001707
7.30371 3.44168 10.37915 -0.003973 -0.002477 -0.002550
6.34847 4.25481 9.76138 -0.004144 -0.003098 -0.005103
5.66606 3.45626 8.72154 -0.001722 0.000648 0.005296
6.14086 5.58552 10.10983 0.004577 0.001456 0.004094
7.00848 6.06921 11.08022 -0.000059 0.007969 -0.000970
7.98535 5.26472 11.67274 0.001934 0.014310 0.003461
8.15759 3.91981 11.36686 -0.011785 -0.000442 -0.002808
8.83719 6.12293 12.52323 0.005708 0.001508 -0.002819
7.19946 7.46407 11.55906 0.005341 -0.002822 -0.000294
9.26775 8.57770 12.48356 -0.002338 -0.003636 0.006256
10.27506 8.52497 0.04938 0.003597 0.001460 0.003271
11.27051 9.49224 0.06208 0.009212 0.001913 -0.000797
11.24266 10.53536 12.54337 0.002433 -0.002352 0.004348
10.20536 10.63144 11.61610 0.011664 0.003646 -0.003592
9.21899 9.65135 11.58010 0.004542 0.000050 -0.000563
12.60588 11.97342 0.37980 -0.004043 0.004044 0.008256
0.47480 12.09769 0.75668 0.007285 0.002350 -0.004457
0.79329 12.49259 2.06208 0.008378 -0.006179 -0.004125
13.23370 12.79441 2.95293 -0.007565 -0.003329 -0.008621
11.89977 12.77643 2.52268 -0.006019 -0.004575 -0.010431
11.58115 12.35226 1.24945 -0.007048 0.004495 -0.003666
12.57411 12.31308 5.24332 0.002590 -0.004795 0.010024
12.62165 13.03153 6.52152 -0.001183 0.002957 0.006166
0.20670 0.47892 6.45845 0.004682 0.008349 0.010017
0.69631 0.52715 5.03662 0.001296 -0.000679 0.005424
0.62374 1.17041 7.59272 0.008877 -0.000360 -0.001553
13.32105 0.96948 8.73927 0.004799 0.005058 -0.006957
12.15535 0.20876 8.71168 0.000088 -0.000828 -0.011511
11.79301 12.89457 7.62348 0.000761 0.000464 -0.000623
11.45653 0.31785 10.00350 -0.002578 0.005023 0.006066
0.04888 1.49654 10.15338 0.008199 -0.014700 0.000849
11.92512 1.47349 12.16637 -0.005421 0.004850 -0.000534
10.57588 1.48291 12.56614 -0.003300 0.008281 0.010663
10.21396 1.92543 0.43386 -0.008582 -0.003056 -0.001205
11.18666 2.39164 1.32007 -0.002917 -0.002542 -0.006824
12.53145 2.35760 0.94504 -0.002575 -0.000478 -0.001182
12.90152 1.89007 13.09058 -0.004115 0.005950 0.011386
9.78668 3.38789 3.06832 -0.010389 0.004279 -0.003583
8.84556 4.02721 2.25392 -0.001056 0.003281 0.010397
7.77086 4.70795 2.83186 0.002570 -0.001979 -0.003889
7.62655 4.75444 4.21642 0.004056 -0.005363 -0.011009
8.56464 4.10149 5.02814 0.002132 -0.004652 0.002931
9.63341 3.41733 4.46267 0.006992 -0.003141 -0.003948
5.38470 5.38314 5.36689 0.000960 -0.006808 -0.002618
5.11015 6.52395 6.31379 0.000886 0.001776 0.000265
6.22072 7.37664 6.30547 0.003178 -0.001791 -0.002331
7.16500 6.88722 5.27913 0.005533 0.011488 0.005753
6.37166 8.45277 7.17616 -0.000042 0.000174 0.000339
5.30464 8.65776 8.03841 0.003431 0.001750 -0.004933
4.14960 7.87449 7.99773 -0.004007 0.003444 0.000904
4.01944 6.77524 7.14639 0.001396 0.001815 0.004686
3.15004 8.49690 8.91090 0.003065 -0.000947 -0.003689
5.10927 9.75572 9.01385 0.000772 0.002120 0.001932
3.04966 10.78711 9.98083 -0.002680 0.002224 0.001389
1.68842 10.94608 9.70003 -0.001874 0.008986 0.003132
1.02295 12.11797 10.04798 -0.003571 0.004648 -0.000633
1.72869 13.19462 10.59241 0.002409 -0.005321 -0.002179
3.05569 12.99380 10.98642 0.000229 -0.002045 -0.000427
3.70891 11.79355 10.70758 -0.001374 0.001562 0.001813
1.49759 3.64574 9.99565 0.003251 0.008266 0.003213
0.09800 3.06968 10.15808 -0.004842 0.006278 0.002084
12.56894 3.59258 9.17342 -0.004969 0.000303 -0.001280
12.96272 4.29714 8.08738 0.004694 0.001851 -0.005142
0.89996 4.51640 7.79986 0.015478 0.006596 -0.002446
1.86002 4.17704 8.69048 0.001294 -0.005639 -0.003499
11.07025 5.85423 7.88309 -0.003373 -0.009765 0.002448
10.86259 6.98486 6.97502 0.005635 -0.008705 -0.001171
11.50634 6.70583 5.76056 0.001560 0.000913 -0.003929
12.29348 5.46032 5.93959 -0.001599 -0.006224 0.008538
11.38329 7.53825 4.65116 0.002208 -0.000346 0.001506
10.62802 8.68485 4.87463 -0.007996 0.004274 0.002175
10.10631 9.00990 6.12908 -0.000831 -0.001493 -0.005266
10.18202 8.16685 7.22491 -0.002159 0.005461 -0.003878
9.33280 10.26054 6.01424 0.006154 0.012869 -0.003436
10.09970 9.67820 3.90364 0.002247 -0.005166 -0.002292
8.61744 11.70420 4.13900 -0.009795 0.007148 -0.004714
7.81637 11.59169 2.99862 0.000430 -0.001494 0.000158
7.02396 12.66430 2.58858 0.005876 -0.006265 0.009168
7.03622 0.38228 3.33291 0.006534 -0.010131 0.001092
7.87970 0.50617 4.44212 -0.000981 -0.001035 0.007730
8.67087 12.91484 4.84144 0.006913 -0.007461 0.002186
5.58715 1.73970 1.93985 0.000890 0.000054 -0.003059
4.40091 2.47005 2.05003 0.000436 0.000856 -0.000015
3.75161 2.87418 0.88648 -0.007628 0.008305 -0.014197
4.26596 2.54536 13.03177 -0.001049 -0.004308 -0.003337
5.44919 1.81193 12.94618 -0.007409 -0.001112 0.011898
6.12967 1.41628 0.69384 -0.000059 0.000954 0.005305
12.04773 6.86599 10.90495 -0.003568 -0.002418 0.001678
3.40989 8.47884 1.82475 -0.001731 0.002834 0.001954
6.19627 2.15598 8.79706 0.004900 0.001979 0.003990
8.40151 7.45951 12.31095 0.001199 -0.002658 -0.002134
13.41236 13.00648 4.35090 -0.000712 -0.003148 -0.003298
12.28230 1.05844 10.84994 -0.007659 -0.008700 0.000805
6.69676 5.63536 4.86017 -0.013851 0.005198 -0.005448
3.75303 9.66161 9.45152 -0.001776 -0.006387 -0.003842
12.03931 5.02295 7.28465 0.006617 -0.003387 -0.012009
9.31150 10.58438 4.65435 -0.006020 -0.002141 -0.002538
3.77912 11.10556 6.69618 0.005278 -0.003111 -0.014313
12.16011 4.85500 12.07197 0.001910 -0.001362 0.005053
12.52689 8.95846 10.00856 0.002849 -0.006646 0.005198
3.10413 6.23576 2.44669 -0.004926 -0.010160 0.006213
3.33695 10.47319 0.58458 -0.000119 -0.003061 -0.002938
12.27534 11.47700 12.52816 -0.007052 -0.011062 0.007302
7.76007 1.05397 10.16143 -0.000211 -0.000193 0.006043
4.81260 3.83106 7.92868 0.006573 -0.000675 0.003184
9.75581 5.76621 13.24344 -0.001549 0.005370 -0.003686
6.48619 8.43265 11.34398 0.006225 0.000703 -0.003371
10.93776 2.77068 2.63179 -0.013067 0.000375 -0.010275
11.96564 11.27920 5.00207 0.000081 -0.001125 -0.003720
1.52822 1.26132 4.53556 0.006153 0.004380 0.000690
10.34394 13.33049 10.24971 0.003896 0.002701 0.001913
2.26353 3.72761 10.96260 -0.002415 0.000722 -0.022679
1.23308 1.01475 10.79320 -0.001542 -0.003348 -0.000991
4.68485 4.43479 5.07879 0.003607 0.001773 -0.000965
8.16389 7.44363 4.84361 -0.003228 -0.001617 -0.000215
2.01080 8.09761 9.12236 -0.002238 -0.003984 0.000063
5.92106 10.59777 9.35034 -0.004400 -0.003771 -0.003649
6.21446 1.45828 3.14097 0.003128 0.000725 -0.017157
10.51768 5.64147 8.96111 -0.006760 -0.000364 0.001418
13.04286 4.90134 5.15812 -0.005760 0.002648 0.001947
8.77887 10.87440 6.92337 -0.000398 -0.007366 -0.004841
10.24381 9.70810 2.69632 -0.001692 -0.000040 0.011120
1.34825 9.89064 11.84473 -0.002037 0.002077 -0.004960
1.03993 5.25435 0.48383 0.000378 0.001476 0.007365
5.24352 10.34650 2.39889 -0.003670 -0.002171 0.010935
5.39383 11.61804 4.52847 0.001307 -0.000957 -0.000797
2.20121 9.23004 6.16613 0.005721 0.005064 -0.007147
2.06444 7.94732 4.04045 -0.007960 -0.004799 -0.001996
6.49506 11.56355 6.68195 0.000269 0.006013 0.002110
7.52352 0.08419 7.68572 -0.002912 0.000667 0.001432
3.61793 1.73840 8.46645 0.005767 -0.005491 -0.002156
2.58442 13.16179 7.47063 -0.003940 -0.001769 -0.002031
5.38301 6.20420 9.63227 -0.002051 0.000635 -0.005738
8.93271 3.31169 11.83234 0.011050 -0.004353 0.012327
10.29553 7.72435 0.78081 -0.002853 0.009892 -0.002887
12.04843 9.45305 0.82320 -0.005539 0.002838 -0.001568
10.16282 11.47081 10.92517 0.005617 0.003724 -0.003121
8.41400 9.73475 10.85082 0.004899 -0.000797 -0.006029
1.27219 11.83586 0.06110 -0.004168 0.001179 0.007681
1.83524 12.52100 2.38259 -0.001372 -0.001543 -0.000790
11.10257 13.07042 3.20523 0.005900 -0.000438 -0.004117
10.54176 12.28801 0.93065 0.007446 -0.000475 0.001723
1.49062 1.82910 7.56433 -0.008339 -0.007316 -0.003083
10.93001 12.22684 7.65401 0.001819 0.005511 -0.000004
9.80776 1.11106 11.89018 0.006422 0.001159 0.003042
9.16695 1.88286 0.73290 0.003329 0.000220 -0.005109
13.29163 2.67286 1.66197 -0.005750 0.000693 -0.006807
0.48824 1.85178 12.83488 0.009763 -0.003976 -0.004917
8.98859 4.06237 1.17739 -0.004916 -0.000388 0.004044
7.05953 5.23941 2.19819 -0.005499 0.002116 -0.003635
8.46336 4.15534 6.11474 0.001465 -0.002886 -0.006301
10.37739 2.91840 5.08539 0.005282 -0.003887 -0.000850
7.24721 9.10153 7.18609 -0.000898 0.001719 -0.002213
3.12259 6.16041 7.13052 -0.006568 -0.007684 -0.007491
1.11295 10.14674 9.24041 -0.004051 -0.002044 -0.002210
13.42550 12.14604 9.88288 -0.003921 -0.001330 -0.002489
3.58516 0.32424 11.50273 -0.000789 -0.002342 0.001100
4.74653 11.66925 11.00486 -0.001433 -0.000738 0.003013
13.24183 3.36820 11.16972 0.006026 0.003900 -0.007018
11.51323 3.42713 9.38294 -0.000986 0.001450 0.004529
1.16906 4.98630 6.85303 -0.003652 -0.010201 0.009451
2.91274 4.38834 8.50564 -0.005588 -0.003502 -0.007700
11.81811 7.29356 3.68158 -0.006628 0.003475 -0.005390
9.73249 8.40817 8.18832 -0.000380 -0.005221 0.005184
7.78799 10.65059 2.44926 0.000175 0.013535 0.001449
6.36421 12.54837 1.73019 -0.001753 0.006399 -0.001951
7.86966 1.44324 4.99409 0.002567 0.010997 0.007181
9.30398 13.00721 5.72212 -0.004876 0.000775 -0.010713
4.02083 2.72516 3.04057 0.005972 -0.000309 -0.008899
2.83394 3.45893 0.96630 -0.001277 0.003762 0.005308
5.85944 1.52718 11.97680 -0.006086 0.000503 0.013646
7.06569 0.86540 0.61277 0.000392 -0.002858 0.000440
11.26285 6.61214 10.29604 0.009851 -0.001415 0.007220
3.74050 2.86472 12.13328 0.002394 -0.004939 0.023965
-----------------------------------------------------------------------------------
total drift: -0.012884 -0.029467 0.027932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4419253548 eV
energy without entropy= -1428.4889711216 energy(sigma->0) = -1428.45760728
d Force = 0.3699492E-03[ 0.253E-03, 0.487E-03] d Energy = 0.4157676E-03-0.458E-04
d Force = 0.8354485E+00[ 0.836E+00, 0.835E+00] d Ewald = 0.8354484E+00 0.682E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000416 1 .order -0.000370 -0.000487 -0.000253
(g-gl).g = 0.152E-02 g.g = 0.202E-02 gl.gl = 0.212E-02
g(Force) = 0.202E-02 g(Stress)= 0.000E+00 ortho =-0.269E-04
gamma = 0.71904
trial = 0.24350
opt step = 0.34275 (harmonic = 0.50702) maximal distance =0.00136240
next E = -1428.441980 (d E = -0.00047)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.7254991E-04 (-0.1542030E-02)
number of electron 692.0000076 magnetization
augmentation part 29.5133313 magnetization
free energy = -0.142844199802E+04 energy without entropy= -0.142848900503E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2595320E-04 (-0.3375827E-04)
number of electron 692.0000076 magnetization
augmentation part 29.5133133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
0.9340
free energy = -0.142844202397E+04 energy without entropy= -0.142848908381E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) : 0.2242108E-05 (-0.8286705E-06)
number of electron 692.0000076 magnetization
augmentation part 29.5133133 magnetization
free energy = -0.142844202173E+04 energy without entropy= -0.142848905606E+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 -57.1053 2 -55.1923 3 -55.2089 4 -57.1231 5 -55.0480
6 -55.2578 7 -55.2733 8 -55.1589 9 -57.1960 10 -57.2198
11 -55.3164 12 -54.3995 13 -54.2805 14 -55.8324 15 -54.3368
16 -54.4509 17 -55.6409 18 -54.2216 19 -54.3175 20 -55.3634
21 -54.3735 22 -54.2082 23 -57.3826 24 -55.4919 25 -55.4870
26 -57.4248 27 -55.3890 28 -55.4970 29 -55.4649 30 -55.3126
31 -57.3614 32 -57.4073 33 -55.2773 34 -54.0785 35 -54.0317
36 -55.3936 37 -53.8468 38 -54.1071 39 -55.5344 40 -54.1034
41 -54.2681 42 -55.2147 43 -54.2286 44 -54.0851 45 -57.2669
46 -55.2949 47 -55.3740 48 -57.2579 49 -55.2413 50 -55.4464
51 -55.2178 52 -55.1655 53 -56.9067 54 -57.4584 55 -55.3352
56 -54.1633 57 -54.2518 58 -55.6590 59 -54.1408 60 -54.2342
61 -55.9373 62 -54.3391 63 -54.5174 64 -55.3610 65 -54.6260
66 -54.4719 67 -57.1769 68 -55.3526 69 -55.3521 70 -57.2379
71 -55.1947 72 -55.2969 73 -55.3421 74 -55.2736 75 -57.2848
76 -57.1330 77 -55.2701 78 -54.1358 79 -54.1862 80 -55.7134
81 -54.0961 82 -54.1496 83 -56.4183 84 -54.9915 85 -54.9818
86 -56.0046 87 -55.1477 88 -54.5898 89 -57.8298 90 -55.5595
91 -55.5657 92 -57.6799 93 -55.3732 94 -55.4018 95 -55.3824
96 -55.3621 97 -57.3061 98 -57.2493 99 -55.3946 100 -54.4963
101 -54.3813 102 -55.8122 103 -54.2618 104 -54.4754 105 -55.4067
106 -53.7350 107 -53.7997 108 -53.5999 109 -53.9302 110 -53.9966
111 -70.2266 112 -70.5696 113 -70.8661 114 -70.8254 115 -70.6463
116 -70.5315 117 -70.5518 118 -70.6548 119 -71.1485 120 -70.7530
121 -77.2327 122 -75.7987 123 -75.7690 124 -75.9002 125 -75.9593
126 -76.8236 127 -76.0567 128 -76.1468 129 -76.1055 130 -76.1146
131 -77.2615 132 -76.0449 133 -75.8945 134 -75.4901 135 -75.7239
136 -77.1613 137 -75.8085 138 -75.9740 139 -75.9748 140 -75.8424
141 -77.0767 142 -76.6551 143 -76.4055 144 -76.0219 145 -75.9396
146 -37.9149 147 -38.0664 148 -37.5844 149 -37.5925 150 -37.7163
151 -37.7329 152 -37.4434 153 -37.4639 154 -37.7128 155 -37.6142
156 -38.3678 157 -38.1760 158 -37.2385 159 -37.3720 160 -36.9272
161 -37.2461 162 -37.2927 163 -37.3799 164 -37.5345 165 -37.3942
166 -38.2456 167 -38.0854 168 -37.1972 169 -37.6733 170 -37.3681
171 -37.3989 172 -37.5742 173 -37.6822 174 -37.9905 175 -37.8316
176 -38.1373 177 -38.2281 178 -37.2377 179 -37.6426 180 -37.3308
181 -37.1628 182 -37.8340 183 -38.0649 184 -38.1413 185 -37.7108
186 -38.2919 187 -38.3269 188 -37.6578 189 -37.6962 190 -37.5533
191 -37.7702 192 -36.8224 193 -36.9929 194 -37.2897 195 -37.5240
196 -39.8082 197 -36.7626
E-fermi : -0.3375 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9486 2.00000
2 -22.6448 2.00000
3 -22.6330 2.00000
4 -22.5838 2.00000
5 -22.5792 2.00000
6 -22.5347 2.00000
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55 -15.5774 2.00000
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70 -14.1301 2.00000
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75 -13.8810 2.00000
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88 -12.4565 2.00000
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93 -11.9251 2.00000
94 -11.6976 2.00000
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96 -11.5723 2.00000
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98 -11.4045 2.00000
99 -11.2709 2.00000
100 -11.1671 2.00000
101 -11.1267 2.00000
102 -11.0237 2.00000
103 -10.9954 2.00000
104 -10.9519 2.00000
105 -10.9331 2.00000
106 -10.8526 2.00000
107 -10.7896 2.00000
108 -10.6436 2.00000
109 -10.6077 2.00000
110 -10.5244 2.00000
111 -10.4994 2.00000
112 -10.4833 2.00000
113 -10.3751 2.00000
114 -10.3325 2.00000
115 -10.2917 2.00000
116 -10.2278 2.00000
117 -10.2187 2.00000
118 -10.1573 2.00000
119 -10.1341 2.00000
120 -10.0574 2.00000
121 -10.0049 2.00000
122 -9.9605 2.00000
123 -9.8722 2.00000
124 -9.7509 2.00000
125 -9.6652 2.00000
126 -9.5266 2.00000
127 -9.4222 2.00000
128 -9.3722 2.00000
129 -9.2808 2.00000
130 -9.1704 2.00000
131 -9.1313 2.00000
132 -9.0683 2.00000
133 -9.0553 2.00000
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135 -8.9043 2.00000
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137 -8.7708 2.00000
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139 -8.7387 2.00000
140 -8.6587 2.00000
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142 -8.4238 2.00000
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144 -8.3043 2.00000
145 -8.2365 2.00000
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149 -7.9678 2.00000
150 -7.8634 2.00000
151 -7.8180 2.00000
152 -7.8010 2.00000
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155 -7.6706 2.00000
156 -7.6274 2.00000
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159 -7.4830 2.00000
160 -7.3803 2.00000
161 -7.3432 2.00000
162 -7.2990 2.00000
163 -7.2538 2.00000
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165 -7.1494 2.00000
166 -7.1120 2.00000
167 -7.0955 2.00000
168 -7.0767 2.00000
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170 -7.0586 2.00000
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191 -6.4720 2.00000
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193 -6.4116 2.00000
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196 -6.3329 2.00000
197 -6.3284 2.00000
198 -6.3113 2.00000
199 -6.2912 2.00000
200 -6.2463 2.00000
201 -6.2267 2.00000
202 -6.1810 2.00000
203 -6.1464 2.00000
204 -6.1331 2.00000
205 -6.1008 2.00000
206 -6.0772 2.00000
207 -6.0626 2.00000
208 -6.0529 2.00000
209 -6.0055 2.00000
210 -5.9798 2.00000
211 -5.9616 2.00000
212 -5.9476 2.00000
213 -5.9047 2.00000
214 -5.8953 2.00000
215 -5.8708 2.00000
216 -5.8591 2.00000
217 -5.8435 2.00000
218 -5.8189 2.00000
219 -5.8072 2.00000
220 -5.7783 2.00000
221 -5.7515 2.00000
222 -5.7235 2.00000
223 -5.7062 2.00000
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225 -5.6434 2.00000
226 -5.6318 2.00000
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244 -5.1553 2.00000
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246 -5.1235 2.00000
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249 -5.0453 2.00000
250 -5.0305 2.00000
251 -5.0092 2.00000
252 -4.9603 2.00000
253 -4.9297 2.00000
254 -4.9166 2.00000
255 -4.8871 2.00000
256 -4.8658 2.00000
257 -4.8016 2.00000
258 -4.7900 2.00000
259 -4.7707 2.00000
260 -4.7362 2.00000
261 -4.7226 2.00000
262 -4.6825 2.00000
263 -4.6463 2.00000
264 -4.5960 2.00000
265 -4.5797 2.00000
266 -4.5136 2.00000
267 -4.4407 2.00000
268 -4.3515 2.00000
269 -4.2873 2.00000
270 -4.2692 2.00000
271 -4.2483 2.00000
272 -4.1001 2.00000
273 -4.0987 2.00000
274 -4.0602 2.00000
275 -4.0345 2.00000
276 -3.9486 2.00000
277 -3.9413 2.00000
278 -3.8174 2.00000
279 -3.7673 2.00000
280 -3.6553 2.00000
281 -3.5585 2.00000
282 -3.5178 2.00000
283 -3.4117 2.00000
284 -3.4014 2.00000
285 -3.3698 2.00000
286 -3.3506 2.00000
287 -3.2133 2.00000
288 -3.0921 2.00000
289 -3.0163 2.00000
290 -2.9394 2.00000
291 -2.8871 2.00000
292 -2.8595 2.00000
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294 -2.8221 2.00000
295 -2.8036 2.00000
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297 -2.7359 2.00000
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299 -2.6981 2.00000
300 -2.6332 2.00000
301 -2.5899 2.00000
302 -2.5801 2.00000
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306 -2.4462 2.00000
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342 -0.8515 2.00169
343 -0.6788 2.03655
344 -0.6024 2.06825
345 -0.4984 1.98232
346 -0.4751 1.91119
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348 0.6347 -0.00000
349 0.8310 -0.00000
350 0.8924 -0.00000
351 1.0697 -0.00000
352 1.1930 -0.00000
353 1.6521 -0.00000
354 1.6720 -0.00000
355 1.8199 -0.00000
356 1.8430 -0.00000
357 1.8946 -0.00000
358 1.9596 -0.00000
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360 2.1611 -0.00000
361 2.2236 -0.00000
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365 3.0772 -0.00000
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397 5.0157 0.00000
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399 5.0596 0.00000
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402 5.1510 0.00000
403 5.1605 0.00000
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406 5.3093 0.00000
407 5.4390 0.00000
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445 7.2123 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.120 -4.354 -0.450 -0.027 -0.317 -0.105 -0.003 -0.070
-4.354 2.231 0.284 0.049 0.242 0.067 0.002 0.046
-0.450 0.284 1.882 -0.203 0.249 0.203 -0.039 0.035
-0.027 0.049 -0.203 1.397 0.206 -0.040 0.119 0.027
-0.317 0.242 0.249 0.206 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.039 0.119 0.027 -0.007 0.011 0.003
-0.070 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 904.81754 904.81754 904.81754
Ewald -3843.66877 -9.11922 -3022.78688 -199.04241 2223.01762 1110.19364
Hartree 5961.24261 9580.81734 6484.05052 -327.44713 1130.77265 205.98316
E(xc) -2772.76120 -2774.76071 -2772.46775 1.03020 5.73443 4.85356
Local -10755.46126-18304.54278-12158.01350 554.34157 -3283.80373 -1236.66602
n-local -1260.17148 -1258.90024 -1258.17694 -8.18650 -0.05427 -5.06891
augment 137.01118 139.36054 140.75391 -0.39498 2.32372 0.20078
Kinetic 11610.15196 11708.24203 11664.41864 -18.91425 -79.25090 -75.22187
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8394149 -14.0854889 -17.4044548 1.3865072 -1.2604870 4.2743269
in kB -12.4102528 -9.2786574 -11.4649890 0.9133460 -0.8303317 2.8156648
external PRESSURE = -11.0512997 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.902E+01 0.589E+01 0.603E+02 -.185E-11 -.192E-12 -.821E-12 -.905E+01 -.593E+01 -.603E+02 0.117E-01 0.261E-02 0.775E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58798 5.97468 11.82268 -0.007098 0.004542 -0.005432
0.28859 6.67124 12.41332 -0.001907 -0.003967 0.001459
0.37741 7.94296 11.82921 0.000731 -0.008092 0.000980
12.76635 8.05742 10.80059 -0.007297 -0.006215 -0.008956
1.30637 8.88461 12.25577 0.002356 -0.000299 0.002751
2.12509 8.47069 13.29934 0.000027 -0.007174 0.005038
2.04972 7.18961 0.46165 0.000094 -0.009492 0.010373
1.13518 6.23863 0.02527 -0.001120 -0.000468 0.003267
2.90477 7.16149 1.67563 -0.000932 0.005144 -0.007209
3.02664 9.30129 0.72942 -0.005538 -0.003611 -0.002297
3.66538 9.06161 3.09670 -0.003418 0.000488 0.000462
4.60201 10.08316 3.23746 0.005422 0.006238 0.008763
4.68227 10.80027 4.43239 -0.000180 0.007139 0.002079
3.82013 10.47476 5.47779 0.004041 0.001343 -0.000955
2.88602 9.44002 5.34366 -0.009493 0.001296 0.000323
2.80885 8.73425 4.15724 0.000966 0.005237 0.003471
4.46602 12.27673 6.99247 0.006163 0.011650 0.005292
5.85458 12.37335 7.02430 0.004598 0.000748 0.007599
6.43983 0.03142 7.59563 0.001245 0.000165 0.001067
5.63258 1.04388 8.11661 0.001345 -0.007420 -0.000338
4.23959 0.95335 8.04188 0.001571 0.003703 0.003356
3.66204 13.30252 7.47567 0.000761 0.004598 0.011798
7.18502 2.07022 9.81257 -0.006758 0.007207 -0.001092
7.30371 3.44174 10.37931 -0.004634 -0.001595 -0.001934
6.34853 4.25488 9.76143 -0.003082 -0.003686 -0.004172
5.66617 3.45631 8.72164 -0.000803 -0.002043 0.003933
6.14095 5.58561 10.10982 0.004421 0.002017 0.003543
7.00846 6.06933 11.08025 0.002980 0.008800 0.001182
7.98535 5.26488 11.67291 -0.000915 0.011564 0.001299
8.15750 3.91990 11.36706 -0.009840 0.000123 0.000414
8.83713 6.12311 12.52334 0.010038 0.000588 0.000321
7.19953 7.46425 11.55906 0.005176 -0.004704 -0.001213
9.26788 8.57782 12.48349 -0.001973 -0.003166 0.004952
10.27511 8.52513 0.04936 0.005914 0.005844 0.002669
11.27064 9.49242 0.06209 0.005890 0.000710 -0.003048
11.24288 10.53543 12.54328 0.001406 -0.002072 0.002347
10.20565 10.63151 11.61584 0.012744 -0.000583 -0.002033
9.21923 9.65137 11.57986 0.007688 0.001724 -0.001070
12.60609 11.97348 0.37978 -0.006090 0.002403 0.004164
0.47491 12.09762 0.75658 0.011097 0.002877 -0.001082
0.79342 12.49252 2.06205 0.009654 -0.007265 -0.004346
13.23383 12.79436 2.95290 -0.007853 -0.003679 -0.010146
11.89989 12.77640 2.52253 -0.003743 -0.002781 -0.006227
11.58132 12.35228 1.24934 -0.007215 0.005168 -0.003901
12.57416 12.31304 5.24325 0.003052 -0.002235 0.012691
12.62169 13.03157 6.52146 -0.000362 0.003020 0.005144
0.20681 0.47891 6.45837 0.002730 0.006444 0.010282
0.69644 0.52709 5.03657 -0.000050 -0.002138 0.006977
0.62381 1.17038 7.59261 0.010462 0.001641 0.001258
13.32111 0.96956 8.73921 0.002341 0.002814 -0.008652
12.15534 0.20882 8.71155 0.002778 0.003365 -0.007819
11.79301 12.89466 7.62340 0.000932 0.000591 -0.002452
11.45656 0.31800 10.00345 -0.005626 0.001075 0.000327
0.04887 1.49658 10.15338 0.010099 -0.015711 -0.002444
11.92512 1.47349 12.16628 -0.006294 0.005001 0.001364
10.57585 1.48288 12.56615 -0.001749 0.006390 0.005105
10.21389 1.92535 0.43381 -0.007110 -0.002849 -0.000327
11.18663 2.39153 1.31995 -0.004857 -0.000472 -0.001500
12.53142 2.35757 0.94505 -0.003964 -0.000896 -0.001026
12.90149 1.89008 13.09063 -0.003112 0.004161 0.005986
9.78665 3.38784 3.06825 -0.014360 0.006453 -0.001021
8.84550 4.02722 2.25380 -0.000227 0.002379 0.013526
7.77082 4.70798 2.83180 0.002955 -0.001784 -0.005197
7.62649 4.75448 4.21637 0.005071 -0.007329 -0.012995
8.56455 4.10152 5.02809 0.004673 -0.006080 0.001957
9.63337 3.41732 4.46271 0.003659 -0.001055 -0.010950
5.38458 5.38320 5.36681 -0.003681 -0.015667 -0.006365
5.10996 6.52397 6.31372 0.001311 0.002057 -0.000824
6.22054 7.37668 6.30541 0.002501 -0.001916 -0.002366
7.16485 6.88724 5.27911 0.008917 0.012427 0.002672
6.37146 8.45280 7.17616 0.000777 0.000067 -0.001485
5.30449 8.65779 8.03842 0.002832 0.000455 -0.005893
4.14948 7.87452 7.99773 -0.005901 0.001340 -0.000235
4.01928 6.77526 7.14634 -0.000537 0.001604 0.004819
3.14987 8.49682 8.91093 0.005920 0.001103 -0.003225
5.10911 9.75562 9.01384 0.004163 0.008781 0.005145
3.04954 10.78704 9.98093 -0.002616 0.002811 0.002222
1.68832 10.94611 9.70010 -0.002953 0.008151 0.002613
1.02288 12.11806 10.04799 -0.003035 0.004006 -0.000691
1.72866 13.19466 10.59245 0.002175 -0.007171 -0.002614
3.05562 12.99374 10.98654 -0.000293 -0.001077 0.000642
3.70877 11.79346 10.70776 -0.001853 0.000461 0.001922
1.49755 3.64577 9.99540 0.015662 0.008564 0.012485
0.09804 3.06970 10.15805 -0.003436 0.007611 0.000069
12.56903 3.59265 9.17338 -0.008551 -0.000980 -0.000326
12.96272 4.29709 8.08726 0.005539 0.003043 -0.006211
0.90003 4.51627 7.79968 0.010744 0.006932 -0.007091
1.86013 4.17695 8.69007 -0.003235 -0.010642 0.004296
11.07023 5.85409 7.88298 -0.007218 -0.006772 0.005850
10.86251 6.98474 6.97497 0.002707 -0.004043 -0.003348
11.50620 6.70577 5.76044 0.000291 0.001196 -0.002285
12.29334 5.46025 5.93948 -0.003844 -0.003352 0.007114
11.38315 7.53827 4.65106 0.001008 -0.001102 0.004232
10.62792 8.68487 4.87460 -0.006321 0.000962 0.002056
10.10622 9.00986 6.12906 -0.000989 -0.000946 -0.005172
10.18186 8.16686 7.22483 0.000869 -0.001853 -0.002822
9.33283 10.26047 6.01434 0.002307 0.017710 -0.006596
10.09972 9.67816 3.90370 -0.000696 0.001313 -0.011525
8.61743 11.70422 4.13904 -0.008600 0.007336 -0.003394
7.81637 11.59176 2.99870 0.000982 -0.003321 -0.000015
7.02399 12.66428 2.58865 0.003772 -0.000867 0.009495
7.03625 0.38237 3.33296 0.011763 -0.014619 0.004046
7.87984 0.50618 4.44227 -0.005444 0.002864 0.004706
8.67094 12.91483 4.84152 0.007783 -0.006980 0.004024
5.58723 1.73978 1.93997 0.001513 -0.000853 -0.010088
4.40100 2.47014 2.05002 -0.000628 0.003767 0.007526
3.75160 2.87425 0.88653 -0.005337 0.006637 -0.012931
4.26588 2.54524 13.03188 -0.004575 -0.002476 -0.002894
5.44907 1.81185 12.94623 -0.007397 -0.002116 0.011731
6.12958 1.41628 0.69377 0.003256 -0.000914 0.011765
12.04769 6.86576 10.90506 -0.001692 -0.003554 0.003821
3.40982 8.47881 1.82482 0.000283 0.003141 0.005420
6.19632 2.15593 8.79726 0.005552 0.004652 0.005733
8.40162 7.45967 12.31091 -0.000107 -0.002807 -0.002749
13.41245 13.00644 4.35089 -0.000171 -0.004022 -0.005647
12.28226 1.05846 10.84977 -0.004987 -0.004847 0.007225
6.69669 5.63530 4.86006 -0.017903 0.010168 -0.001625
3.75290 9.66154 9.45159 -0.002819 -0.007640 -0.003902
12.03921 5.02296 7.28450 0.010965 -0.008874 -0.009450
9.31146 10.58442 4.65435 -0.003786 -0.005871 0.001581
3.77917 11.10570 6.69621 0.004873 -0.004939 -0.016904
12.16002 4.85483 12.07213 0.002455 -0.000546 0.006550
12.52694 8.95817 10.00857 0.003290 -0.007481 0.004328
3.10401 6.23575 2.44687 -0.004646 -0.012075 0.010558
3.33700 10.47306 0.58447 0.001231 -0.003195 -0.003314
12.27552 11.47707 12.52809 -0.005593 -0.009928 0.007253
7.76000 1.05404 10.16177 0.001173 -0.002996 0.009751
4.81283 3.83106 7.92864 0.007103 0.000327 0.002207
9.75576 5.76641 13.24365 -0.004538 0.006933 -0.004172
6.48627 8.43277 11.34394 0.006226 0.003028 -0.003719
10.93762 2.77064 2.63180 -0.009981 -0.002454 -0.013689
11.96565 11.27921 5.00205 -0.000388 -0.002493 -0.004599
1.52837 1.26119 4.53554 0.008728 0.004442 -0.000345
10.34394 13.33059 10.24956 0.003552 0.003974 0.002027
2.26372 3.72767 10.96243 -0.009843 0.000555 -0.033508
1.23312 1.01477 10.79315 -0.002785 -0.001380 -0.000460
4.68467 4.43475 5.07863 0.007491 0.009496 0.000284
8.16377 7.44370 4.84357 -0.006923 -0.002501 0.000651
2.01068 8.09756 9.12240 -0.004134 -0.004724 0.000582
5.92093 10.59776 9.35034 -0.007576 -0.006251 -0.004652
6.21464 1.45833 3.14098 0.002118 0.003152 -0.017478
10.51768 5.64139 8.96109 -0.005470 -0.001028 -0.001074
13.04263 4.90135 5.15791 -0.005506 0.000653 0.000527
8.77881 10.87436 6.92343 0.000830 -0.009121 -0.005488
10.24378 9.70831 2.69627 -0.001368 -0.000822 0.017604
1.34830 9.89036 11.84468 -0.001950 0.004517 -0.006107
1.03985 5.25434 0.48414 -0.000398 -0.000616 0.007765
5.24359 10.34641 2.39896 -0.002528 -0.001567 0.009798
5.39391 11.61799 4.52841 0.002601 0.000700 -0.000088
2.20109 9.23029 6.16612 0.005982 0.005454 -0.007242
2.06428 7.94749 4.04051 -0.007342 -0.004078 -0.002136
6.49510 11.56358 6.68198 0.000274 0.006602 0.002500
7.52355 0.08411 7.68589 -0.001420 0.000986 0.001877
3.61798 1.73837 8.46662 0.006131 -0.004773 -0.001635
2.58445 13.16187 7.47062 -0.001717 -0.001181 -0.001722
5.38315 6.20427 9.63220 -0.002274 0.000949 -0.006005
8.93264 3.31180 11.83270 0.009344 -0.003488 0.011330
10.29550 7.72468 0.78086 -0.002976 0.007712 -0.001065
12.04841 9.45332 0.82328 -0.004188 0.002699 -0.000221
10.16321 11.47082 10.92486 0.005657 0.004143 -0.003820
8.41435 9.73478 10.85047 0.004566 -0.001258 -0.006241
1.27241 11.83576 0.06111 -0.004999 0.001159 0.007527
1.83541 12.52087 2.38258 -0.002923 -0.001629 -0.001251
11.10270 13.07044 3.20516 0.006808 -0.000960 -0.005527
10.54193 12.28808 0.93058 0.007064 -0.000639 0.001007
1.49072 1.82906 7.56427 -0.008682 -0.007805 -0.003305
10.92998 12.22702 7.65389 0.000879 0.004767 0.000136
9.80777 1.11099 11.89010 0.007119 0.001735 0.004205
9.16690 1.88275 0.73278 0.002414 0.000368 -0.004324
13.29159 2.67278 1.66197 -0.005299 0.001093 -0.005873
0.48823 1.85181 12.83490 0.009323 -0.003836 -0.004489
8.98855 4.06239 1.17728 -0.005005 -0.000249 0.003894
7.05955 5.23952 2.19809 -0.005137 0.001687 -0.002839
8.46337 4.15534 6.11464 0.000597 -0.002461 -0.004123
10.37733 2.91839 5.08525 0.007306 -0.005293 0.001903
7.24703 9.10155 7.18600 -0.001109 0.001847 -0.001886
3.12235 6.16042 7.13045 -0.004678 -0.006182 -0.007352
1.11280 10.14679 9.24042 -0.003514 -0.001234 -0.001655
13.42544 12.14617 9.88277 -0.003584 -0.001298 -0.002313
3.58511 0.32418 11.50285 -0.000953 -0.002847 0.001118
4.74635 11.66914 11.00509 -0.000420 -0.001023 0.003456
13.24199 3.36824 11.16966 0.005449 0.004493 -0.005670
11.51330 3.42716 9.38298 0.000011 0.001992 0.004144
1.16900 4.98599 6.85278 -0.003002 -0.009401 0.007807
2.91270 4.38810 8.50528 -0.000287 -0.002686 -0.009072
11.81790 7.29356 3.68153 -0.005870 0.003196 -0.007451
9.73235 8.40808 8.18825 -0.000910 -0.004545 0.005802
7.78798 10.65066 2.44941 0.000127 0.012575 0.000857
6.36419 12.54844 1.73029 -0.001545 0.005865 -0.001985
7.86974 1.44336 4.99425 0.003099 0.008346 0.006155
9.30404 13.00721 5.72224 -0.005198 0.000323 -0.011537
4.02106 2.72539 3.04073 0.006994 -0.001006 -0.013025
2.83399 3.45900 0.96651 -0.002196 0.004400 0.004713
5.85921 1.52704 11.97690 -0.005527 0.000017 0.011820
7.06566 0.86534 0.61272 -0.001276 -0.001869 0.000172
11.26288 6.61183 10.29605 0.010382 -0.001274 0.007782
3.74031 2.86455 12.13349 0.001995 -0.004719 0.022148
-----------------------------------------------------------------------------------
total drift: -0.018203 -0.034617 0.018648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4420217286 eV
energy without entropy= -1428.4890560620 energy(sigma->0) = -1428.45769984
d Force = 0.9037625E-04[ 0.776E-04, 0.103E-03] d Energy = 0.9637381E-04-0.600E-05
d Force = 0.3406064E+00[ 0.341E+00, 0.341E+00] d Ewald = 0.3406070E+00-0.580E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1990863E-04 (-0.6078918E-02)
number of electron 692.0000078 magnetization
augmentation part 29.5131251 magnetization
free energy = -0.142844200406E+04 energy without entropy= -0.142848898491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.9375851E-04 (-0.1261948E-03)
number of electron 692.0000078 magnetization
augmentation part 29.5130525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
0.9829
free energy = -0.142844209782E+04 energy without entropy= -0.142848914175E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.7918017E-05 (-0.3694419E-05)
number of electron 692.0000078 magnetization
augmentation part 29.5130525 magnetization
free energy = -0.142844208990E+04 energy without entropy= -0.142848910517E+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 -57.1049 2 -55.1924 3 -55.2089 4 -57.1221 5 -55.0476
6 -55.2576 7 -55.2731 8 -55.1587 9 -57.1971 10 -57.2201
11 -55.3174 12 -54.4003 13 -54.2813 14 -55.8329 15 -54.3377
16 -54.4519 17 -55.6405 18 -54.2211 19 -54.3169 20 -55.3628
21 -54.3730 22 -54.2077 23 -57.3822 24 -55.4919 25 -55.4871
26 -57.4242 27 -55.3889 28 -55.4968 29 -55.4649 30 -55.3126
31 -57.3610 32 -57.4074 33 -55.2773 34 -54.0783 35 -54.0313
36 -55.3934 37 -53.8468 38 -54.1072 39 -55.5341 40 -54.1035
41 -54.2684 42 -55.2147 43 -54.2285 44 -54.0850 45 -57.2669
46 -55.2947 47 -55.3736 48 -57.2582 49 -55.2411 50 -55.4463
51 -55.2174 52 -55.1651 53 -56.9067 54 -57.4593 55 -55.3356
56 -54.1634 57 -54.2520 58 -55.6591 59 -54.1411 60 -54.2346
61 -55.9370 62 -54.3384 63 -54.5170 64 -55.3605 65 -54.6253
66 -54.4709 67 -57.1769 68 -55.3534 69 -55.3525 70 -57.2378
71 -55.1949 72 -55.2972 73 -55.3424 74 -55.2742 75 -57.2851
76 -57.1323 77 -55.2698 78 -54.1357 79 -54.1860 80 -55.7134
81 -54.0959 82 -54.1493 83 -56.4187 84 -54.9927 85 -54.9824
86 -56.0054 87 -55.1478 88 -54.5906 89 -57.8300 90 -55.5596
91 -55.5657 92 -57.6806 93 -55.3734 94 -55.4026 95 -55.3829
96 -55.3623 97 -57.3058 98 -57.2486 99 -55.3943 100 -54.4958
101 -54.3812 102 -55.8132 103 -54.2621 104 -54.4753 105 -55.4076
106 -53.7355 107 -53.8000 108 -53.6001 109 -53.9300 110 -53.9971
111 -70.2253 112 -70.5708 113 -70.8645 114 -70.8257 115 -70.6464
116 -70.5337 117 -70.5520 118 -70.6546 119 -71.1502 120 -70.7517
121 -77.2319 122 -75.7981 123 -75.7682 124 -75.9019 125 -75.9596
126 -76.8231 127 -76.0569 128 -76.1463 129 -76.1042 130 -76.1150
131 -77.2608 132 -76.0452 133 -75.8949 134 -75.4893 135 -75.7227
136 -77.1619 137 -75.8072 138 -75.9735 139 -75.9757 140 -75.8409
141 -77.0796 142 -76.6544 143 -76.4065 144 -76.0220 145 -75.9380
146 -37.9159 147 -38.0681 148 -37.5860 149 -37.5945 150 -37.7170
151 -37.7332 152 -37.4427 153 -37.4646 154 -37.7129 155 -37.6125
156 -38.3680 157 -38.1745 158 -37.2392 159 -37.3730 160 -36.9281
161 -37.2463 162 -37.2931 163 -37.3794 164 -37.5328 165 -37.3943
166 -38.2450 167 -38.0857 168 -37.1961 169 -37.6745 170 -37.3691
171 -37.3984 172 -37.5740 173 -37.6815 174 -37.9909 175 -37.8330
176 -38.1368 177 -38.2275 178 -37.2368 179 -37.6426 180 -37.3304
181 -37.1628 182 -37.8355 183 -38.0641 184 -38.1424 185 -37.7150
186 -38.2933 187 -38.3274 188 -37.6578 189 -37.6959 190 -37.5519
191 -37.7699 192 -36.8198 193 -36.9944 194 -37.2907 195 -37.5226
196 -39.8069 197 -36.7631
E-fermi : -0.3375 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9485 2.00000
2 -22.6456 2.00000
3 -22.6314 2.00000
4 -22.5837 2.00000
5 -22.5784 2.00000
6 -22.5342 2.00000
7 -22.5107 2.00000
8 -22.4869 2.00000
9 -22.4231 2.00000
10 -22.3975 2.00000
11 -22.3574 2.00000
12 -22.3495 2.00000
13 -22.3121 2.00000
14 -22.2437 2.00000
15 -22.1778 2.00000
16 -22.0605 2.00000
17 -22.0441 2.00000
18 -21.9272 2.00000
19 -21.8836 2.00000
20 -21.8534 2.00000
21 -21.8393 2.00000
22 -21.8089 2.00000
23 -21.7564 2.00000
24 -21.6924 2.00000
25 -21.4498 2.00000
26 -20.2403 2.00000
27 -19.9090 2.00000
28 -19.8472 2.00000
29 -19.8293 2.00000
30 -19.7362 2.00000
31 -19.6989 2.00000
32 -19.6903 2.00000
33 -19.6562 2.00000
34 -19.6151 2.00000
35 -19.3343 2.00000
36 -18.1233 2.00000
37 -18.0597 2.00000
38 -17.9318 2.00000
39 -17.8952 2.00000
40 -17.7060 2.00000
41 -17.2418 2.00000
42 -17.0875 2.00000
43 -17.0715 2.00000
44 -16.9281 2.00000
45 -16.8591 2.00000
46 -16.8030 2.00000
47 -16.7234 2.00000
48 -16.6458 2.00000
49 -16.5488 2.00000
50 -16.3487 2.00000
51 -15.9775 2.00000
52 -15.9093 2.00000
53 -15.8174 2.00000
54 -15.7093 2.00000
55 -15.5768 2.00000
56 -15.3228 2.00000
57 -15.2358 2.00000
58 -15.2108 2.00000
59 -15.0328 2.00000
60 -14.9636 2.00000
61 -14.9475 2.00000
62 -14.7362 2.00000
63 -14.7040 2.00000
64 -14.6766 2.00000
65 -14.3794 2.00000
66 -14.2878 2.00000
67 -14.2455 2.00000
68 -14.1816 2.00000
69 -14.1508 2.00000
70 -14.1305 2.00000
71 -14.0414 2.00000
72 -13.9858 2.00000
73 -13.9415 2.00000
74 -13.9290 2.00000
75 -13.8808 2.00000
76 -13.8217 2.00000
77 -13.6654 2.00000
78 -13.5871 2.00000
79 -13.4461 2.00000
80 -13.3342 2.00000
81 -12.9976 2.00000
82 -12.8747 2.00000
83 -12.8460 2.00000
84 -12.7437 2.00000
85 -12.6144 2.00000
86 -12.5232 2.00000
87 -12.5102 2.00000
88 -12.4568 2.00000
89 -12.4027 2.00000
90 -12.2420 2.00000
91 -12.1319 2.00000
92 -11.9600 2.00000
93 -11.9243 2.00000
94 -11.6977 2.00000
95 -11.6629 2.00000
96 -11.5724 2.00000
97 -11.4168 2.00000
98 -11.4045 2.00000
99 -11.2715 2.00000
100 -11.1668 2.00000
101 -11.1267 2.00000
102 -11.0235 2.00000
103 -10.9955 2.00000
104 -10.9519 2.00000
105 -10.9330 2.00000
106 -10.8528 2.00000
107 -10.7893 2.00000
108 -10.6437 2.00000
109 -10.6074 2.00000
110 -10.5243 2.00000
111 -10.4993 2.00000
112 -10.4832 2.00000
113 -10.3750 2.00000
114 -10.3322 2.00000
115 -10.2919 2.00000
116 -10.2277 2.00000
117 -10.2190 2.00000
118 -10.1572 2.00000
119 -10.1345 2.00000
120 -10.0573 2.00000
121 -10.0051 2.00000
122 -9.9603 2.00000
123 -9.8723 2.00000
124 -9.7514 2.00000
125 -9.6650 2.00000
126 -9.5268 2.00000
127 -9.4224 2.00000
128 -9.3727 2.00000
129 -9.2807 2.00000
130 -9.1703 2.00000
131 -9.1315 2.00000
132 -9.0683 2.00000
133 -9.0555 2.00000
134 -8.9963 2.00000
135 -8.9043 2.00000
136 -8.8116 2.00000
137 -8.7713 2.00000
138 -8.7528 2.00000
139 -8.7386 2.00000
140 -8.6591 2.00000
141 -8.6494 2.00000
142 -8.4239 2.00000
143 -8.3576 2.00000
144 -8.3044 2.00000
145 -8.2366 2.00000
146 -8.0957 2.00000
147 -8.0624 2.00000
148 -8.0361 2.00000
149 -7.9678 2.00000
150 -7.8635 2.00000
151 -7.8179 2.00000
152 -7.8008 2.00000
153 -7.7510 2.00000
154 -7.7379 2.00000
155 -7.6706 2.00000
156 -7.6273 2.00000
157 -7.5835 2.00000
158 -7.5268 2.00000
159 -7.4829 2.00000
160 -7.3803 2.00000
161 -7.3433 2.00000
162 -7.2990 2.00000
163 -7.2541 2.00000
164 -7.1686 2.00000
165 -7.1495 2.00000
166 -7.1121 2.00000
167 -7.0954 2.00000
168 -7.0766 2.00000
169 -7.0714 2.00000
170 -7.0588 2.00000
171 -7.0056 2.00000
172 -6.9833 2.00000
173 -6.9713 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 904.81754 904.81754 904.81754
Ewald -3844.05498 -10.05152 -3022.14967 -198.82205 2222.63942 1110.36741
Hartree 5960.90074 9580.09116 6484.46747 -327.22861 1130.71078 206.04787
E(xc) -2772.75686 -2774.75717 -2772.46092 1.03072 5.73346 4.85423
Local -10754.72846-18302.90221-12159.08092 553.87375 -3283.43034 -1236.87993
n-local -1260.16863 -1258.90631 -1258.17106 -8.18534 -0.04489 -5.05895
augment 137.01028 139.36066 140.75484 -0.39573 2.32524 0.19942
Kinetic 11610.11005 11708.25501 11664.35670 -18.93022 -79.22072 -75.25834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8703309 -14.0928315 -17.4660073 1.3425187 -1.2870550 4.2717011
in kB -12.4306183 -9.2834943 -11.5055359 0.8843691 -0.8478330 2.8139351
external PRESSURE = -11.0732162 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.367E+02 0.292E+02 -.387E+02 0.407E+02 -.318E+02 0.419E+02 -.396E+01 0.264E+01 -.325E+01 0.443E-03 0.141E-03 0.365E-03
-.406E+02 -.251E+02 -.934E+01 0.453E+02 0.287E+02 0.944E+01 -.474E+01 -.359E+01 -.100E+00 -.275E-05 -.539E-03 -.494E-04
0.555E+02 0.317E+02 0.180E+02 -.604E+02 -.351E+02 -.181E+02 0.487E+01 0.336E+01 0.906E-01 0.246E-03 -.178E-04 0.916E-04
0.415E+02 0.308E+02 0.392E+02 -.447E+02 -.352E+02 -.416E+02 0.323E+01 0.443E+01 0.245E+01 0.467E-03 -.281E-03 -.291E-03
0.476E+02 0.295E+02 0.122E+02 -.535E+02 -.295E+02 -.131E+02 0.589E+01 0.697E-02 0.859E+00 -.226E-04 -.222E-03 -.569E-04
-.456E+02 -.329E+02 -.473E+02 0.484E+02 0.372E+02 0.501E+02 -.282E+01 -.426E+01 -.279E+01 0.284E-03 0.259E-03 -.118E-03
-.682E+02 -.681E+01 -.523E+02 0.739E+02 0.611E+01 0.539E+02 -.575E+01 0.697E+00 -.158E+01 0.242E-03 0.463E-03 -.379E-03
0.583E+01 -.262E+02 -.577E+02 -.751E+01 0.278E+02 0.629E+02 0.168E+01 -.165E+01 -.519E+01 -.138E-03 -.344E-03 -.329E-03
0.731E+02 0.116E+02 -.451E+00 -.788E+02 -.124E+02 0.162E+01 0.573E+01 0.796E+00 -.116E+01 0.430E-03 -.177E-03 -.172E-03
-.337E+02 -.265E+02 0.654E+02 0.352E+02 0.290E+02 -.706E+02 -.150E+01 -.243E+01 0.518E+01 -.354E-03 0.822E-03 0.146E-03
-.411E+02 -.181E+02 0.146E+02 0.469E+02 0.192E+02 -.156E+02 -.577E+01 -.109E+01 0.101E+01 0.477E-03 0.705E-03 0.789E-03
-.405E+02 0.211E+02 0.631E+02 0.429E+02 -.224E+02 -.684E+02 -.234E+01 0.133E+01 0.525E+01 0.731E-03 0.938E-04 0.341E-03
0.243E+02 -.176E+02 -.564E+02 -.268E+02 0.189E+02 0.617E+02 0.240E+01 -.136E+01 -.523E+01 0.337E-03 0.102E-03 -.166E-03
0.228E+02 0.496E+02 0.547E+02 -.229E+02 -.546E+02 -.577E+02 0.905E-01 0.504E+01 0.298E+01 -.399E-03 0.222E-03 -.930E-04
0.381E+02 0.216E+02 0.610E+02 -.417E+02 -.222E+02 -.656E+02 0.355E+01 0.633E+00 0.462E+01 -.251E-04 -.129E-03 0.113E-03
-.449E+00 -.456E+02 -.372E+02 0.366E+00 0.507E+02 0.401E+02 0.877E-01 -.507E+01 -.294E+01 -.563E-03 -.129E-03 -.590E-03
-.278E+02 -.333E+02 -.465E+02 0.311E+02 0.338E+02 0.513E+02 -.334E+01 -.484E+00 -.476E+01 0.367E-05 -.285E-03 -.217E-03
0.375E+02 -.157E+02 -.441E+02 -.396E+02 0.171E+02 0.494E+02 0.204E+01 -.140E+01 -.534E+01 -.402E-03 -.741E-03 -.558E-03
0.439E+02 -.293E+02 -.178E+02 -.487E+02 0.324E+02 0.183E+02 0.482E+01 -.311E+01 -.448E+00 -.271E-04 -.192E-03 -.351E-03
-.140E+02 0.263E+02 0.246E+02 0.162E+02 -.279E+02 -.297E+02 -.217E+01 0.155E+01 0.508E+01 0.207E-03 0.550E-03 0.297E-03
-.399E+02 0.361E+02 0.208E+02 0.448E+02 -.391E+02 -.213E+02 -.494E+01 0.293E+01 0.491E+00 -.293E-03 0.165E-03 0.352E-03
0.563E+02 0.272E+01 0.315E+02 -.618E+02 -.457E+01 -.358E+02 0.558E+01 0.185E+01 0.430E+01 0.631E-04 0.552E-03 -.562E-03
0.933E+01 -.178E+02 0.174E+02 -.123E+02 0.196E+02 -.222E+02 0.293E+01 -.180E+01 0.484E+01 0.739E-03 0.262E-03 0.218E-03
-----------------------------------------------------------------------------------------------
0.897E+01 0.592E+01 0.601E+02 -.352E-12 -.323E-12 0.952E-12 -.901E+01 -.595E+01 -.602E+02 0.219E-01 0.111E-02 0.175E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58794 5.97435 11.82311 -0.013086 0.001836 -0.010254
0.28846 6.67082 12.41371 -0.004096 0.001895 -0.004229
0.37737 7.94254 11.82933 0.003030 -0.010098 0.004578
12.76648 8.05692 10.80075 -0.013727 -0.006298 -0.013213
1.30637 8.88423 12.25570 0.002444 -0.007179 0.005528
2.12508 8.47024 13.29925 0.005773 -0.005580 0.012415
2.04967 7.18923 0.46186 0.000685 -0.005661 0.009563
1.13494 6.23828 0.02553 0.006301 0.003187 0.009672
2.90485 7.16134 1.67605 -0.010753 0.010902 -0.022095
3.02681 9.30107 0.72948 -0.012465 -0.008336 -0.009639
3.66546 9.06171 3.09683 -0.006863 -0.002122 -0.000539
4.60217 10.08319 3.23754 0.002389 0.003462 0.009035
4.68241 10.80035 4.43240 -0.002367 0.003323 0.001322
3.82021 10.47483 5.47768 0.005169 0.009343 0.008050
2.88589 9.44037 5.34368 -0.010322 -0.001300 -0.000668
2.80873 8.73447 4.15731 0.001068 0.005540 0.002899
4.46619 12.27684 6.99261 0.003990 0.016378 0.005783
5.85476 12.37349 7.02446 0.002999 -0.003818 0.005833
6.43998 0.03137 7.59597 -0.000598 0.001940 0.001109
5.63274 1.04384 8.11691 0.004695 -0.005208 0.002114
4.23983 0.95345 8.04220 -0.002630 0.001522 0.002051
3.66221 13.30275 7.47583 -0.001561 -0.000637 0.010175
7.18509 2.07029 9.81314 -0.013838 0.011751 -0.007347
7.30372 3.44186 10.37963 -0.005101 0.001949 -0.000298
6.34864 4.25502 9.76155 -0.001158 -0.004709 -0.002241
5.66640 3.45641 8.72185 -0.000756 -0.008108 0.000882
6.14113 5.58578 10.10981 0.002941 0.001547 0.002993
7.00843 6.06956 11.08032 0.009257 0.010252 0.005657
7.98534 5.26521 11.67326 -0.007266 0.007170 -0.003348
8.15733 3.92008 11.36747 -0.004686 0.001896 0.004996
8.83701 6.12347 12.52355 0.018998 -0.001304 0.006585
7.19969 7.46459 11.55906 0.005049 -0.010360 -0.002980
9.26813 8.57807 12.48336 -0.001790 -0.001537 0.002722
10.27519 8.52543 0.04932 0.012226 0.015107 0.000809
11.27090 9.49280 0.06211 -0.002957 -0.003418 -0.006757
11.24330 10.53557 12.54310 -0.001655 -0.000572 -0.000909
10.20622 10.63163 11.61530 0.011929 -0.008123 0.002825
9.21970 9.65140 11.57939 0.013169 0.007407 -0.000469
12.60649 11.97361 0.37973 -0.010673 -0.001776 -0.004935
0.47515 12.09748 0.75638 0.020077 0.005893 0.006112
0.79366 12.49238 2.06199 0.012805 -0.007811 -0.005873
13.23409 12.79425 2.95285 -0.009257 -0.004070 -0.012704
11.90013 12.77634 2.52222 -0.002568 0.000511 0.004630
11.58165 12.35231 1.24912 -0.008401 0.006262 -0.004542
12.57426 12.31297 5.24312 0.003842 0.002873 0.016557
12.62176 13.03164 6.52134 0.001368 0.002961 0.003071
0.20704 0.47890 6.45821 -0.001625 0.002338 0.010599
0.69670 0.52695 5.03648 -0.003399 -0.004462 0.009928
0.62395 1.17031 7.59241 0.013051 0.005820 0.007220
13.32124 0.96971 8.73910 -0.001955 -0.001411 -0.012063
12.15533 0.20893 8.71129 0.008288 0.011351 -0.000233
11.79301 12.89485 7.62325 0.001941 -0.000113 -0.008390
11.45661 0.31831 10.00336 -0.012279 -0.007102 -0.010175
0.04883 1.49667 10.15338 0.013838 -0.017908 -0.009145
11.92514 1.47350 12.16609 -0.009659 0.006474 0.008929
10.57578 1.48283 12.56617 0.002044 0.002641 -0.006314
10.21376 1.92520 0.43371 -0.004181 -0.002008 0.001593
11.18658 2.39132 1.31973 -0.008803 0.002606 0.007481
12.53136 2.35749 0.94507 -0.006716 -0.001421 -0.000628
12.90142 1.89010 13.09072 -0.001532 0.000233 -0.005416
9.78659 3.38774 3.06810 -0.022567 0.011432 0.004569
8.84538 4.02724 2.25356 0.001791 0.000533 0.020451
7.77073 4.70805 2.83170 0.003811 -0.001640 -0.007528
7.62635 4.75457 4.21629 0.007489 -0.011329 -0.017238
8.56437 4.10157 5.02799 0.009949 -0.008780 -0.000361
9.63329 3.41730 4.46278 -0.003086 0.003683 -0.025554
5.38435 5.38332 5.36664 -0.012919 -0.033876 -0.013245
5.10958 6.52402 6.31358 0.004381 0.001945 -0.002973
6.22017 7.37676 6.30530 0.002267 -0.002826 -0.001587
7.16453 6.88727 5.27907 0.016335 0.014138 -0.002404
6.37107 8.45285 7.17616 0.004328 -0.000964 -0.005265
5.30419 8.65783 8.03845 0.002186 -0.002626 -0.007513
4.14923 7.87456 7.99773 -0.009626 -0.003316 -0.002497
4.01894 6.77531 7.14625 -0.004034 0.000749 0.005969
3.14954 8.49668 8.91098 0.013084 0.005101 -0.003420
5.10879 9.75541 9.01383 0.010894 0.022420 0.012098
3.04931 10.78691 9.98112 -0.002515 0.003633 0.003089
1.68813 10.94618 9.70022 -0.005728 0.006808 0.000860
1.02274 12.11823 10.04801 -0.001844 0.002121 -0.000938
1.72859 13.19476 10.59254 0.001522 -0.010936 -0.003524
3.05547 12.99362 10.98677 -0.000644 0.001391 0.001498
3.70850 11.79329 10.70810 -0.002153 -0.001018 0.000261
1.49746 3.64583 9.99489 0.039857 0.009646 0.029872
0.09812 3.06973 10.15799 -0.000168 0.010697 -0.004517
12.56922 3.59280 9.17330 -0.015424 -0.003665 0.001462
12.96273 4.29700 8.08702 0.007070 0.005989 -0.007913
0.90016 4.51601 7.79932 -0.001199 0.008776 -0.016329
1.86035 4.17676 8.68926 -0.013213 -0.018621 0.024982
11.07020 5.85381 7.88276 -0.014418 -0.001451 0.013484
10.86237 6.98451 6.97488 -0.002487 0.006551 -0.007076
11.50594 6.70566 5.76021 -0.001312 0.003088 0.001281
12.29307 5.46010 5.93925 -0.007143 0.002774 0.004661
11.38287 7.53830 4.65086 -0.000773 -0.002477 0.010204
10.62773 8.68492 4.87453 -0.002575 -0.005115 0.002194
10.10604 9.00978 6.12902 -0.000448 0.000127 -0.005537
10.18154 8.16688 7.22467 0.008463 -0.016981 -0.000285
9.33288 10.26033 6.01455 -0.005250 0.027331 -0.012896
10.09976 9.67806 3.90383 -0.006470 0.013908 -0.030112
8.61743 11.70427 4.13914 -0.006189 0.007552 -0.000952
7.81636 11.59189 2.99888 0.002554 -0.006949 0.000403
7.02406 12.66423 2.58879 -0.000654 0.010886 0.010312
7.03630 0.38255 3.33305 0.022924 -0.024706 0.010506
7.88011 0.50621 4.44259 -0.015276 0.010134 -0.002658
8.67108 12.91482 4.84168 0.009450 -0.006688 0.007137
5.58739 1.73995 1.94023 0.003034 -0.003230 -0.025549
4.40118 2.47032 2.04999 -0.002741 0.007273 0.023449
3.75156 2.87439 0.88663 -0.001044 0.002985 -0.010610
4.26574 2.54500 13.03208 -0.011155 0.002195 -0.002397
5.44882 1.81170 12.94633 -0.007336 -0.002735 0.010789
6.12941 1.41627 0.69364 0.010173 -0.004283 0.026679
12.04761 6.86530 10.90527 0.002203 -0.002250 0.006023
3.40969 8.47874 1.82494 0.005135 0.004837 0.011484
6.19643 2.15584 8.79767 0.006308 0.010929 0.007469
8.40183 7.45999 12.31084 -0.002819 -0.003188 -0.003117
13.41263 13.00636 4.35088 -0.000512 -0.005819 -0.010728
12.28218 1.05848 10.84944 0.000276 0.002807 0.021044
6.69656 5.63517 4.85982 -0.025150 0.021364 0.007357
3.75265 9.66141 9.45173 -0.003303 -0.008860 -0.004560
12.03903 5.02298 7.28421 0.020326 -0.020034 -0.003051
9.31140 10.58448 4.65435 0.000900 -0.013807 0.009649
3.77926 11.10598 6.69626 0.003868 -0.010390 -0.022688
12.15984 4.85449 12.07244 0.004433 0.001233 0.007267
12.52705 8.95761 10.00859 0.004481 -0.008141 0.005245
3.10377 6.23572 2.44725 -0.000893 -0.018442 0.018952
3.33709 10.47281 0.58426 0.002552 -0.002473 -0.002025
12.27588 11.47722 12.52795 -0.004973 -0.008838 0.008148
7.75987 1.05418 10.16243 0.006545 -0.010439 0.013009
4.81328 3.83104 7.92857 0.005574 0.001617 0.001907
9.75566 5.76682 13.24407 -0.010248 0.008264 -0.009136
6.48643 8.43301 11.34386 0.004387 0.007237 -0.003685
10.93735 2.77056 2.63181 -0.002545 -0.007865 -0.021917
11.96565 11.27924 5.00201 -0.001466 -0.005658 -0.006185
1.52867 1.26094 4.53550 0.011973 0.007211 -0.002970
10.34395 13.33077 10.24926 0.003851 0.005252 0.003873
2.26410 3.72779 10.96210 -0.028745 -0.000538 -0.056112
1.23320 1.01482 10.79305 -0.005834 0.002496 0.001140
4.68431 4.43467 5.07832 0.018495 0.025756 0.005672
8.16352 7.44384 4.84349 -0.013608 -0.005932 0.003969
2.01046 8.09744 9.12247 -0.009264 -0.006872 0.001327
5.92067 10.59774 9.35032 -0.014173 -0.013548 -0.007484
6.21499 1.45842 3.14099 -0.001804 0.008456 -0.016603
10.51767 5.64124 8.96104 -0.002072 -0.001387 -0.006691
13.04217 4.90139 5.15748 -0.001184 -0.003430 -0.000256
8.77870 10.87427 6.92356 0.004012 -0.012129 -0.007299
10.24373 9.70872 2.69618 -0.000790 -0.005308 0.032203
1.34839 9.88980 11.84460 -0.001912 0.009362 -0.008275
1.03968 5.25431 0.48477 -0.001867 -0.005392 0.008588
5.24372 10.34623 2.39909 -0.000287 -0.000357 0.007159
5.39406 11.61789 4.52829 0.005310 0.004263 0.001356
2.20083 9.23080 6.16610 0.006481 0.005853 -0.007321
2.06397 7.94782 4.04062 -0.005953 -0.002854 -0.002433
6.49518 11.56364 6.68204 0.000167 0.007591 0.003075
7.52361 0.08394 7.68623 0.001739 0.001702 0.002532
3.61809 1.73832 8.46696 0.006601 -0.003277 -0.000846
2.58449 13.16202 7.47062 0.002843 -0.000091 -0.001205
5.38342 6.20441 9.63206 -0.002928 0.001518 -0.006510
8.93250 3.31202 11.83343 0.005879 -0.001742 0.008885
10.29544 7.72534 0.78098 -0.003220 0.003348 0.002346
12.04839 9.45388 0.82342 -0.001537 0.002097 0.002466
10.16400 11.47083 10.92426 0.005272 0.005031 -0.004880
8.41506 9.73485 10.84976 0.003613 -0.002184 -0.006139
1.27285 11.83557 0.06115 -0.006621 0.001082 0.007091
1.83576 12.52061 2.38256 -0.006235 -0.001746 -0.002205
11.10297 13.07048 3.20503 0.008746 -0.002168 -0.008580
10.54227 12.28820 0.93044 0.006196 -0.001036 -0.000334
1.49092 1.82898 7.56416 -0.009472 -0.008712 -0.003766
10.92993 12.22739 7.65364 -0.000998 0.003023 0.000453
9.80777 1.11085 11.88994 0.008501 0.002834 0.006420
9.16682 1.88251 0.73254 0.000365 0.000675 -0.002717
13.29150 2.67262 1.66195 -0.004372 0.001927 -0.004031
0.48819 1.85185 12.83494 0.008273 -0.003651 -0.003727
8.98846 4.06242 1.17706 -0.005178 -0.000082 0.003621
7.05959 5.23975 2.19789 -0.004504 0.000701 -0.001269
8.46339 4.15534 6.11443 -0.001108 -0.001657 0.000227
10.37722 2.91837 5.08499 0.011312 -0.008088 0.007346
7.24667 9.10159 7.18583 -0.001564 0.001826 -0.001208
3.12187 6.16043 7.13033 -0.000904 -0.003360 -0.007006
1.11250 10.14689 9.24044 -0.002297 0.000438 -0.000597
13.42533 12.14645 9.88256 -0.002940 -0.001395 -0.001944
3.58500 0.32408 11.50309 -0.001279 -0.003877 0.000877
4.74598 11.66892 11.00553 0.001619 -0.001502 0.003970
13.24229 3.36834 11.16955 0.004104 0.005653 -0.002869
11.51344 3.42723 9.38306 0.002182 0.002977 0.003315
1.16887 4.98537 6.85228 -0.002021 -0.007381 0.004421
2.91263 4.38760 8.50457 0.010891 -0.000650 -0.011438
11.81748 7.29357 3.68143 -0.004167 0.002575 -0.011586
9.73208 8.40789 8.18811 -0.001820 -0.003232 0.006970
7.78797 10.65080 2.44971 -0.000041 0.010441 -0.000560
6.36415 12.54860 1.73048 -0.001106 0.004776 -0.002113
7.86990 1.44359 4.99456 0.003922 0.002703 0.003722
9.30416 13.00722 5.72248 -0.005816 -0.000682 -0.013125
4.02151 2.72586 3.04105 0.008873 -0.002756 -0.021532
2.83409 3.45915 0.96694 -0.004342 0.005695 0.003469
5.85877 1.52676 11.97710 -0.004133 -0.001068 0.007752
7.06559 0.86524 0.61261 -0.004977 0.000194 -0.000232
11.26294 6.61120 10.29606 0.011700 -0.000789 0.009031
3.73991 2.86419 12.13391 0.001258 -0.004238 0.018476
-----------------------------------------------------------------------------------
total drift: -0.013110 -0.031011 0.009216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4420899026 eV
energy without entropy= -1428.4891051730 energy(sigma->0) = -1428.45776166
d Force = 0.7070169E-04[-0.138E-04, 0.155E-03] d Energy = 0.6817398E-04 0.253E-05
d Force = 0.6813193E+00[ 0.681E+00, 0.681E+00] d Ewald = 0.6813195E+00-0.219E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1712175E-03 (-0.7050383E-02)
number of electron 692.0000079 magnetization
augmentation part 29.5135422 magnetization
free energy = -0.142844226904E+04 energy without entropy= -0.142848929126E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1072603E-03 (-0.1425983E-03)
number of electron 692.0000079 magnetization
augmentation part 29.5134772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
1.0217
free energy = -0.142844237630E+04 energy without entropy= -0.142848936412E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.7830677E-05 (-0.3877416E-05)
number of electron 692.0000079 magnetization
augmentation part 29.5134772 magnetization
free energy = -0.142844236847E+04 energy without entropy= -0.142848938233E+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 -57.1046 2 -55.1923 3 -55.2086 4 -57.1219 5 -55.0475
6 -55.2577 7 -55.2732 8 -55.1587 9 -57.1973 10 -57.2205
11 -55.3179 12 -54.4007 13 -54.2815 14 -55.8334 15 -54.3379
16 -54.4524 17 -55.6404 18 -54.2210 19 -54.3168 20 -55.3628
21 -54.3729 22 -54.2079 23 -57.3815 24 -55.4917 25 -55.4869
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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 904.81754 904.81754 904.81754
Ewald -3844.40881 -11.41797 -3020.65207 -198.20559 2222.48094 1110.58809
Hartree 5960.71650 9579.36453 6485.10833 -326.98905 1130.60560 206.09576
E(xc) -2772.76487 -2774.76685 -2772.46382 1.03232 5.73288 4.85508
Local -10754.19291-18300.90554-12161.07451 553.06457 -3283.16544 -1237.10769
n-local -1260.18235 -1258.90996 -1258.20158 -8.19284 -0.04529 -5.06146
augment 137.01126 139.36312 140.75459 -0.39657 2.32551 0.19818
Kinetic 11610.16637 11708.37513 11664.32102 -18.97430 -79.20621 -75.29697
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8372741 -14.0800001 -17.3905048 1.3385527 -1.2720039 4.2709913
in kB -12.4088425 -9.2750417 -11.4557995 0.8817565 -0.8379183 2.8134675
external PRESSURE = -11.0465613 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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-----------------------------------------------------------------------------------------------
0.898E+01 0.598E+01 0.601E+02 0.286E-12 0.359E-12 -.103E-12 -.903E+01 -.602E+01 -.601E+02 0.421E-01 0.143E-01 0.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58781 5.97402 11.82349 -0.014099 -0.000769 -0.010629
0.28830 6.67040 12.41408 -0.004112 0.004962 -0.006660
0.37735 7.94203 11.82949 0.003396 -0.009553 0.004470
12.76652 8.05636 10.80082 -0.013393 -0.008936 -0.009082
1.30638 8.88379 12.25566 0.003556 -0.010568 0.007766
2.12511 8.46973 13.29925 0.008262 -0.002893 0.015756
2.04962 7.18881 0.46215 0.001600 -0.000106 0.006626
1.13473 6.23794 0.02587 0.009758 0.004528 0.013122
2.90486 7.16126 1.67634 -0.012214 0.000828 -0.015298
3.02690 9.30078 0.72948 -0.014126 -0.006561 -0.012842
3.66549 9.06180 3.09695 -0.006689 -0.001108 0.000845
4.60236 10.08324 3.23769 -0.002491 -0.002716 0.007151
4.68255 10.80046 4.43242 -0.002964 0.001012 0.001502
3.82032 10.47496 5.47762 0.003312 0.012020 0.010469
2.88567 9.44073 5.34370 -0.004989 0.000213 -0.003379
2.80862 8.73474 4.15741 -0.002397 0.002232 0.001238
4.46640 12.27707 6.99279 0.001056 0.014226 0.003837
5.85497 12.37360 7.02468 -0.000468 -0.005873 0.004859
6.44014 0.03133 7.59633 0.000047 0.002812 0.000899
5.63293 1.04376 8.11724 0.005955 0.000168 0.005872
4.24006 0.95357 8.04254 -0.004504 -0.002140 0.000962
3.66238 13.30299 7.47607 -0.003819 -0.005194 0.008479
7.18505 2.07044 9.81368 -0.010884 0.003345 -0.006279
7.30369 3.44200 10.37996 -0.003592 0.004388 0.002043
6.34875 4.25513 9.76164 0.000109 -0.001515 0.001080
5.66664 3.45645 8.72207 -0.000298 -0.009021 -0.001256
6.14135 5.58597 10.10981 0.001215 0.001111 0.001294
7.00847 6.06987 11.08042 0.011151 0.009068 0.005812
7.98529 5.26560 11.67358 -0.007867 0.000174 -0.006654
8.15711 3.92028 11.36792 0.001135 0.003686 0.009928
8.83702 6.12383 12.52381 0.013741 -0.000449 0.002167
7.19988 7.46488 11.55904 0.002855 -0.007666 -0.004687
9.26838 8.57831 12.48324 -0.000875 0.002249 -0.001006
10.27536 8.52586 0.04928 0.011316 0.016522 -0.000136
11.27114 9.49316 0.06208 -0.006530 -0.005387 -0.006932
11.24373 10.53572 12.54290 -0.001957 0.001326 -0.002555
10.20690 10.63170 11.61476 0.009217 -0.010041 0.003112
9.22028 9.65149 11.57890 0.013271 0.007569 0.000063
12.60683 11.97373 0.37964 -0.009534 -0.004349 -0.009848
0.47554 12.09738 0.75623 0.018304 0.008046 0.012074
0.79401 12.49219 2.06190 0.009465 -0.007177 -0.005317
13.23430 12.79411 2.95270 -0.005888 -0.005291 -0.013028
11.90036 12.77628 2.52194 -0.000487 0.002432 0.010239
11.58193 12.35240 1.24887 -0.005976 0.006504 -0.002512
12.57439 12.31291 5.24310 0.002412 0.001687 0.013724
12.62185 13.03173 6.52124 0.003093 0.002226 0.000986
0.20726 0.47891 6.45812 -0.004161 -0.000665 0.008813
0.69695 0.52678 5.03645 0.000950 -0.001858 0.005372
0.62419 1.17028 7.59225 0.009529 0.004956 0.009847
13.32136 0.96985 8.73890 -0.003803 -0.003521 -0.012096
12.15537 0.20913 8.71102 0.008666 0.014023 0.004067
11.79303 12.89504 7.62304 0.003243 0.002134 -0.007808
11.45658 0.31858 10.00319 -0.008986 -0.009052 -0.017164
0.04889 1.49663 10.15332 0.013817 -0.012867 -0.012163
11.92509 1.47355 12.16596 -0.008910 0.007210 0.012403
10.57573 1.48279 12.56615 0.003144 0.000410 -0.012084
10.21360 1.92502 0.43361 0.000187 -0.001225 0.001023
11.18646 2.39112 1.31955 -0.012379 0.005601 0.014077
12.53126 2.35740 0.94508 -0.007707 -0.002160 -0.001943
12.90134 1.89012 13.09078 0.001648 -0.002200 -0.012734
9.78637 3.38772 3.06798 -0.020419 0.010105 0.004568
8.84526 4.02727 2.25345 0.001933 0.000367 0.015659
7.77067 4.70811 2.83153 0.000892 0.000446 -0.009273
7.62627 4.75458 4.21609 0.004452 -0.009221 -0.012289
8.56425 4.10156 5.02789 0.010619 -0.008395 -0.005172
9.63319 3.41730 4.46268 -0.003888 0.003792 -0.026440
5.38402 5.38320 5.36637 -0.004953 -0.017970 -0.008042
5.10922 6.52408 6.31341 0.004225 0.000308 -0.002871
6.21981 7.37682 6.30517 0.002457 -0.002452 -0.000713
7.16433 6.88740 5.27900 0.005862 0.006429 -0.001264
6.37069 8.45291 7.17612 0.005731 -0.002103 -0.007703
5.30390 8.65786 8.03844 0.000383 -0.004042 -0.007116
4.14890 7.87458 7.99772 -0.008841 -0.004991 -0.003541
4.01857 6.77536 7.14619 -0.006045 -0.002348 0.003289
3.14929 8.49656 8.91101 0.008851 0.005060 -0.001406
5.10854 9.75536 9.01391 0.004961 0.015738 0.008099
3.04905 10.78681 9.98135 -0.003153 0.002389 0.002073
1.68790 10.94629 9.70036 -0.007406 0.003068 -0.001368
1.02258 12.11843 10.04802 -0.002513 -0.000096 -0.002206
1.72852 13.19478 10.59260 0.001333 -0.009295 -0.002898
3.05532 12.99351 10.98703 -0.001224 0.002182 0.001478
3.70820 11.79311 10.70846 -0.000597 -0.002121 -0.000578
1.49766 3.64596 9.99458 0.027855 0.005280 0.013232
0.09820 3.06984 10.15789 0.002955 0.009679 -0.007781
12.56929 3.59292 9.17322 -0.013453 -0.002625 -0.000944
12.96279 4.29695 8.08672 0.006927 0.004476 -0.005198
0.90029 4.51581 7.79882 -0.009283 0.003906 -0.010571
1.86048 4.17643 8.68859 -0.016016 -0.018970 0.029077
11.07007 5.85350 7.88264 -0.013763 0.004505 0.009058
10.86220 6.98432 6.97474 -0.006240 0.010178 -0.006868
11.50566 6.70556 5.75997 -0.001957 0.002264 0.005587
12.29274 5.45997 5.93905 -0.006308 0.004755 -0.000289
11.38258 7.53831 4.65073 -0.000716 -0.003736 0.010278
10.62751 8.68493 4.87447 0.000095 -0.008186 0.000652
10.10586 9.00970 6.12894 -0.001185 0.002080 -0.004369
10.18127 8.16678 7.22450 0.010791 -0.023275 0.002958
9.33290 10.26038 6.01466 -0.005163 0.022463 -0.021043
10.09975 9.67806 3.90374 -0.011251 0.018481 -0.014948
8.61738 11.70437 4.13922 -0.000506 0.002896 0.003841
7.81637 11.59198 2.99907 0.001881 -0.005057 0.001270
7.02412 12.66427 2.58902 -0.003736 0.013620 0.007268
7.03652 0.38255 3.33322 0.023167 -0.020894 0.012741
7.88029 0.50630 4.44290 -0.015403 0.011171 -0.003842
8.67129 12.91477 4.84190 0.002717 -0.000417 0.003057
5.58757 1.74009 1.94032 -0.000687 -0.002669 -0.027461
4.40135 2.47056 2.05014 -0.000751 0.007036 0.018427
3.75153 2.87456 0.88666 0.003302 -0.000627 0.001807
4.26552 2.54477 13.03227 -0.012049 0.003214 0.002146
5.44852 1.81151 12.94651 -0.006535 -0.003359 0.010851
6.12930 1.41624 0.69369 0.011636 -0.005387 0.026704
12.04754 6.86480 10.90553 0.002778 -0.000948 0.005121
3.40959 8.47871 1.82515 0.006080 0.002372 0.010440
6.19659 2.15581 8.79814 0.004880 0.010201 0.005488
8.40202 7.46030 12.31074 -0.002819 -0.000932 -0.002074
13.41280 13.00623 4.35078 -0.000688 -0.005829 -0.010113
12.28211 1.05853 10.84925 0.004388 0.006413 0.026083
6.69624 5.63519 4.85964 -0.019316 0.021696 0.006439
3.75237 9.66121 9.45185 -0.004605 -0.005153 -0.002277
12.03899 5.02285 7.28388 0.019501 -0.022374 0.002916
9.31133 10.58445 4.65442 0.000016 -0.011159 0.010277
3.77937 11.10619 6.69614 0.004589 -0.007696 -0.020240
12.15969 4.85416 12.07282 0.004062 0.000776 0.007705
12.52720 8.95696 10.00866 0.003564 -0.004975 0.001755
3.10352 6.23555 2.44777 -0.001173 -0.009306 0.012557
3.33721 10.47253 0.58402 0.001941 -0.006288 -0.001113
12.27621 11.47731 12.52787 -0.002951 -0.006760 0.007632
7.75977 1.05426 10.16321 0.003930 -0.005363 0.011735
4.81379 3.83104 7.92850 0.003975 0.002055 0.000823
9.75548 5.76729 13.24444 -0.004325 0.005482 -0.004619
6.48663 8.43331 11.34375 0.005066 0.007007 -0.003293
10.93705 2.77043 2.63166 -0.000254 -0.009032 -0.023062
11.96565 11.27922 5.00192 0.000266 -0.003343 -0.004738
1.52907 1.26072 4.53543 0.008070 0.003930 -0.000545
10.34398 13.33101 10.24898 -0.001251 0.003805 0.005015
2.26429 3.72791 10.96136 -0.016128 0.001213 -0.040128
1.23324 1.01490 10.79294 -0.006110 0.002816 0.002102
4.68407 4.43477 5.07803 0.010374 0.014089 0.002675
8.16317 7.44394 4.84344 -0.007171 -0.002680 0.001723
2.01016 8.09728 9.12256 -0.005987 -0.005930 0.000376
5.92030 10.59763 9.35026 -0.007732 -0.006392 -0.004125
6.21534 1.45857 3.14089 -0.000797 0.009488 -0.010663
10.51764 5.64108 8.96094 -0.002061 -0.003173 -0.005876
13.04168 4.90139 5.15703 0.000775 -0.005166 -0.000347
8.77861 10.87409 6.92363 0.001924 -0.007867 -0.002466
10.24367 9.70911 2.69632 0.002080 -0.007004 0.017571
1.34847 9.88929 11.84446 -0.001862 0.009953 -0.008504
1.03950 5.25424 0.48548 -0.003021 -0.008760 0.008888
5.24385 10.34603 2.39927 0.002281 0.001027 0.004277
5.39426 11.61782 4.52818 0.007184 0.006990 0.002625
2.20062 9.23136 6.16603 0.004441 0.005310 -0.004809
2.06361 7.94813 4.04072 -0.002709 0.000212 -0.002445
6.49526 11.56376 6.68213 0.001131 0.006831 0.002940
7.52369 0.08378 7.68660 0.004664 0.002443 0.003136
3.61825 1.73824 8.46730 0.005734 -0.000025 0.000782
2.58456 13.16218 7.47061 0.006528 0.000869 -0.000583
5.38368 6.20457 9.63187 -0.002177 0.001212 -0.006026
8.93241 3.31224 11.83424 0.000412 0.001537 0.005233
10.29536 7.72604 0.78111 -0.002777 0.000652 0.004734
12.04835 9.45446 0.82359 0.000300 0.001529 0.003980
10.16485 11.47088 10.92360 0.005302 0.003224 -0.003822
8.41581 9.73490 10.84899 0.004611 -0.002814 -0.004651
1.27325 11.83537 0.06123 -0.004737 0.000098 0.003911
1.83608 12.52034 2.38252 -0.005925 -0.001761 -0.001867
11.10330 13.07050 3.20484 0.008202 -0.002476 -0.009104
10.54267 12.28833 0.93029 0.002090 -0.001422 -0.002606
1.49106 1.82883 7.56401 -0.005470 -0.005991 -0.003865
10.92988 12.22779 7.65339 -0.002599 0.001239 0.000517
9.80784 1.11072 11.88982 0.008053 0.003169 0.006784
9.16673 1.88227 0.73227 -0.002892 0.000782 -0.000896
13.29138 2.67248 1.66190 -0.003577 0.002698 -0.002152
0.48822 1.85188 12.83496 0.004742 -0.003407 -0.002608
8.98834 4.06245 1.17686 -0.005164 -0.000379 0.006746
7.05959 5.23998 2.19767 -0.003075 -0.000805 0.000330
8.46341 4.15533 6.11421 -0.002325 -0.001230 0.004125
10.37719 2.91829 5.08476 0.010877 -0.007787 0.007619
7.24628 9.10164 7.18565 -0.001400 0.001924 -0.000700
3.12138 6.16042 7.13015 0.002960 -0.000441 -0.006398
1.11217 10.14700 9.24046 -0.000617 0.002652 0.000757
13.42518 12.14673 9.88233 -0.002052 -0.001155 -0.001470
3.58489 0.32394 11.50334 -0.001280 -0.004065 0.001013
4.74561 11.66868 11.00602 0.002692 -0.001873 0.004214
13.24264 3.36848 11.16941 0.002461 0.006165 -0.000261
11.51360 3.42732 9.38316 0.000773 0.003432 0.002836
1.16872 4.98467 6.85180 0.000919 -0.002972 -0.003639
2.91263 4.38708 8.50376 0.015605 -0.000249 -0.012105
11.81702 7.29360 3.68124 -0.003515 0.002327 -0.012256
9.73179 8.40768 8.18801 -0.001279 -0.003075 0.005596
7.78796 10.65102 2.45003 -0.000187 0.005412 -0.003385
6.36410 12.54879 1.73066 0.000761 0.004639 0.000001
7.87010 1.44385 4.99490 0.003881 -0.002378 0.000773
9.30424 13.00722 5.72264 -0.003130 -0.001588 -0.010269
4.02203 2.72632 3.04122 0.007760 -0.002416 -0.020887
2.83417 3.45934 0.96740 -0.005664 0.006587 0.001555
5.85829 1.52647 11.97737 -0.002885 -0.002160 0.004236
7.06549 0.86514 0.61251 -0.006462 0.001041 0.000067
11.26308 6.61055 10.29614 0.011096 -0.000836 0.009137
3.73951 2.86380 12.13448 -0.001865 -0.002322 0.009936
-----------------------------------------------------------------------------------
total drift: -0.011041 -0.025160 0.008188
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4423684678 eV
energy without entropy= -1428.4893823344 energy(sigma->0) = -1428.45803976
d Force = 0.2779326E-03[ 0.233E-03, 0.323E-03] d Energy = 0.2785652E-03-0.633E-06
d Force = 0.2226865E+00[ 0.223E+00, 0.222E+00] d Ewald = 0.2226861E+00 0.384E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000279 1 .order -0.000278 -0.000323 -0.000233
(g-gl).g = 0.279E-02 g.g = 0.228E-02 gl.gl = 0.202E-02
g(Force) = 0.228E-02 g(Stress)= 0.000E+00 ortho =-0.696E-04
gamma = 1.38436
trial = 0.14807
opt step = 0.52932 (harmonic = 0.52932) maximal distance =0.00304729
next E = -1428.442667 (d E = -0.00058)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.4084189E-03 (-0.4696724E-01)
number of electron 692.0000081 magnetization
augmentation part 29.5147873 magnetization
free energy = -0.142844196788E+04 energy without entropy= -0.142848893620E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.7353551E-03 (-0.9602554E-03)
number of electron 692.0000081 magnetization
augmentation part 29.5145969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0016
1.0016
free energy = -0.142844270323E+04 energy without entropy= -0.142848964950E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.5473581E-04 (-0.2581534E-04)
number of electron 692.0000081 magnetization
augmentation part 29.5146099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
0.9541 2.0498
free energy = -0.142844264850E+04 energy without entropy= -0.142848961822E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.2489185E-05 (-0.1361222E-04)
number of electron 692.0000081 magnetization
augmentation part 29.5146988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.3072 0.9220 0.9220
free energy = -0.142844265099E+04 energy without entropy= -0.142848950215E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) : 0.8680727E-06 (-0.2121223E-05)
number of electron 692.0000081 magnetization
augmentation part 29.5146988 magnetization
free energy = -0.142844265012E+04 energy without entropy= -0.142848956651E+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 -57.1031 2 -55.1920 3 -55.2087 4 -57.1222 5 -55.0483
6 -55.2584 7 -55.2736 8 -55.1580 9 -57.1980 10 -57.2222
11 -55.3190 12 -54.4013 13 -54.2815 14 -55.8341 15 -54.3381
16 -54.4533 17 -55.6410 18 -54.2213 19 -54.3168 20 -55.3638
21 -54.3735 22 -54.2091 23 -57.3802 24 -55.4916 25 -55.4868
26 -57.4246 27 -55.3893 28 -55.4967 29 -55.4649 30 -55.3133
31 -57.3611 32 -57.4066 33 -55.2774 34 -54.0783 35 -54.0305
36 -55.3931 37 -53.8469 38 -54.1082 39 -55.5342 40 -54.1029
41 -54.2687 42 -55.2148 43 -54.2291 44 -54.0851 45 -57.2669
46 -55.2952 47 -55.3740 48 -57.2575 49 -55.2406 50 -55.4464
51 -55.2171 52 -55.1650 53 -56.9069 54 -57.4603 55 -55.3355
56 -54.1624 57 -54.2511 58 -55.6585 59 -54.1410 60 -54.2356
61 -55.9350 62 -54.3368 63 -54.5157 64 -55.3591 65 -54.6241
66 -54.4700 67 -57.1761 68 -55.3522 69 -55.3514 70 -57.2381
71 -55.1943 72 -55.2959 73 -55.3415 74 -55.2733 75 -57.2829
76 -57.1327 77 -55.2707 78 -54.1367 79 -54.1866 80 -55.7142
81 -54.0969 82 -54.1503 83 -56.4207 84 -54.9914 85 -54.9819
86 -56.0062 87 -55.1452 88 -54.5883 89 -57.8320 90 -55.5591
91 -55.5643 92 -57.6795 93 -55.3722 94 -55.4012 95 -55.3814
96 -55.3616 97 -57.3041 98 -57.2484 99 -55.3934 100 -54.4948
101 -54.3817 102 -55.8135 103 -54.2635 104 -54.4747 105 -55.4072
106 -53.7346 107 -53.7994 108 -53.5989 109 -53.9287 110 -53.9964
111 -70.2248 112 -70.5748 113 -70.8644 114 -70.8257 115 -70.6458
116 -70.5350 117 -70.5469 118 -70.6534 119 -71.1520 120 -70.7467
121 -77.2313 122 -75.7959 123 -75.7692 124 -75.8997 125 -75.9605
126 -76.8215 127 -76.0528 128 -76.1468 129 -76.1059 130 -76.1132
131 -77.2571 132 -76.0447 133 -75.8931 134 -75.4898 135 -75.7292
136 -77.1643 137 -75.8097 138 -75.9768 139 -75.9723 140 -75.8438
141 -77.0784 142 -76.6575 143 -76.4042 144 -76.0224 145 -75.9421
146 -37.9180 147 -38.0691 148 -37.5909 149 -37.5988 150 -37.7214
151 -37.7301 152 -37.4444 153 -37.4667 154 -37.7170 155 -37.6106
156 -38.3661 157 -38.1671 158 -37.2424 159 -37.3750 160 -36.9266
161 -37.2450 162 -37.2968 163 -37.3799 164 -37.5336 165 -37.4009
166 -38.2492 167 -38.0891 168 -37.1938 169 -37.6789 170 -37.3726
171 -37.3957 172 -37.5699 173 -37.6780 174 -37.9936 175 -37.8320
176 -38.1371 177 -38.2220 178 -37.2336 179 -37.6431 180 -37.3318
181 -37.1643 182 -37.8378 183 -38.0651 184 -38.1495 185 -37.7181
186 -38.2931 187 -38.3254 188 -37.6639 189 -37.6946 190 -37.5474
191 -37.7737 192 -36.8197 193 -36.9964 194 -37.2933 195 -37.5212
196 -39.8070 197 -36.7716
E-fermi : -0.3370 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9506 2.00000
2 -22.6487 2.00000
3 -22.6284 2.00000
4 -22.5823 2.00000
5 -22.5737 2.00000
6 -22.5365 2.00000
7 -22.5094 2.00000
8 -22.4893 2.00000
9 -22.4238 2.00000
10 -22.3963 2.00000
11 -22.3551 2.00000
12 -22.3522 2.00000
13 -22.3121 2.00000
14 -22.2452 2.00000
15 -22.1785 2.00000
16 -22.0567 2.00000
17 -22.0457 2.00000
18 -21.9351 2.00000
19 -21.8798 2.00000
20 -21.8482 2.00000
21 -21.8418 2.00000
22 -21.8184 2.00000
23 -21.7602 2.00000
24 -21.6937 2.00000
25 -21.4679 2.00000
26 -20.2422 2.00000
27 -19.9080 2.00000
28 -19.8485 2.00000
29 -19.8278 2.00000
30 -19.7357 2.00000
31 -19.6981 2.00000
32 -19.6905 2.00000
33 -19.6535 2.00000
34 -19.6131 2.00000
35 -19.3347 2.00000
36 -18.1220 2.00000
37 -18.0585 2.00000
38 -17.9320 2.00000
39 -17.8925 2.00000
40 -17.7054 2.00000
41 -17.2410 2.00000
42 -17.0879 2.00000
43 -17.0719 2.00000
44 -16.9277 2.00000
45 -16.8593 2.00000
46 -16.8031 2.00000
47 -16.7241 2.00000
48 -16.6463 2.00000
49 -16.5488 2.00000
50 -16.3486 2.00000
51 -15.9766 2.00000
52 -15.9093 2.00000
53 -15.8158 2.00000
54 -15.7088 2.00000
55 -15.5768 2.00000
56 -15.3224 2.00000
57 -15.2344 2.00000
58 -15.2083 2.00000
59 -15.0310 2.00000
60 -14.9641 2.00000
61 -14.9483 2.00000
62 -14.7357 2.00000
63 -14.7035 2.00000
64 -14.6759 2.00000
65 -14.3789 2.00000
66 -14.2890 2.00000
67 -14.2452 2.00000
68 -14.1841 2.00000
69 -14.1510 2.00000
70 -14.1310 2.00000
71 -14.0431 2.00000
72 -13.9873 2.00000
73 -13.9429 2.00000
74 -13.9298 2.00000
75 -13.8808 2.00000
76 -13.8213 2.00000
77 -13.6650 2.00000
78 -13.5863 2.00000
79 -13.4457 2.00000
80 -13.3338 2.00000
81 -12.9973 2.00000
82 -12.8747 2.00000
83 -12.8457 2.00000
84 -12.7443 2.00000
85 -12.6137 2.00000
86 -12.5221 2.00000
87 -12.5088 2.00000
88 -12.4556 2.00000
89 -12.4021 2.00000
90 -12.2418 2.00000
91 -12.1312 2.00000
92 -11.9595 2.00000
93 -11.9245 2.00000
94 -11.6980 2.00000
95 -11.6610 2.00000
96 -11.5722 2.00000
97 -11.4161 2.00000
98 -11.4047 2.00000
99 -11.2704 2.00000
100 -11.1668 2.00000
101 -11.1259 2.00000
102 -11.0231 2.00000
103 -10.9958 2.00000
104 -10.9515 2.00000
105 -10.9336 2.00000
106 -10.8521 2.00000
107 -10.7882 2.00000
108 -10.6430 2.00000
109 -10.6076 2.00000
110 -10.5242 2.00000
111 -10.4995 2.00000
112 -10.4833 2.00000
113 -10.3747 2.00000
114 -10.3322 2.00000
115 -10.2922 2.00000
116 -10.2267 2.00000
117 -10.2182 2.00000
118 -10.1576 2.00000
119 -10.1340 2.00000
120 -10.0576 2.00000
121 -10.0056 2.00000
122 -9.9598 2.00000
123 -9.8721 2.00000
124 -9.7510 2.00000
125 -9.6652 2.00000
126 -9.5275 2.00000
127 -9.4227 2.00000
128 -9.3722 2.00000
129 -9.2811 2.00000
130 -9.1706 2.00000
131 -9.1319 2.00000
132 -9.0680 2.00000
133 -9.0566 2.00000
134 -8.9966 2.00000
135 -8.9054 2.00000
136 -8.8113 2.00000
137 -8.7710 2.00000
138 -8.7525 2.00000
139 -8.7390 2.00000
140 -8.6588 2.00000
141 -8.6491 2.00000
142 -8.4241 2.00000
143 -8.3561 2.00000
144 -8.3048 2.00000
145 -8.2365 2.00000
146 -8.0955 2.00000
147 -8.0622 2.00000
148 -8.0358 2.00000
149 -7.9675 2.00000
150 -7.8627 2.00000
151 -7.8177 2.00000
152 -7.8005 2.00000
153 -7.7503 2.00000
154 -7.7363 2.00000
155 -7.6702 2.00000
156 -7.6274 2.00000
157 -7.5836 2.00000
158 -7.5276 2.00000
159 -7.4837 2.00000
160 -7.3803 2.00000
161 -7.3437 2.00000
162 -7.2998 2.00000
163 -7.2545 2.00000
164 -7.1691 2.00000
165 -7.1497 2.00000
166 -7.1123 2.00000
167 -7.0951 2.00000
168 -7.0761 2.00000
169 -7.0701 2.00000
170 -7.0579 2.00000
171 -7.0056 2.00000
172 -6.9828 2.00000
173 -6.9708 2.00000
174 -6.9599 2.00000
175 -6.9196 2.00000
176 -6.8877 2.00000
177 -6.8681 2.00000
178 -6.8474 2.00000
179 -6.8096 2.00000
180 -6.7755 2.00000
181 -6.7658 2.00000
182 -6.7485 2.00000
183 -6.6997 2.00000
184 -6.6917 2.00000
185 -6.6421 2.00000
186 -6.6377 2.00000
187 -6.6138 2.00000
188 -6.5900 2.00000
189 -6.5387 2.00000
190 -6.5254 2.00000
191 -6.4723 2.00000
192 -6.4325 2.00000
193 -6.4112 2.00000
194 -6.3889 2.00000
195 -6.3513 2.00000
196 -6.3331 2.00000
197 -6.3289 2.00000
198 -6.3115 2.00000
199 -6.2909 2.00000
200 -6.2456 2.00000
201 -6.2267 2.00000
202 -6.1806 2.00000
203 -6.1462 2.00000
204 -6.1333 2.00000
205 -6.1011 2.00000
206 -6.0775 2.00000
207 -6.0639 2.00000
208 -6.0528 2.00000
209 -6.0059 2.00000
210 -5.9799 2.00000
211 -5.9618 2.00000
212 -5.9480 2.00000
213 -5.9050 2.00000
214 -5.8959 2.00000
215 -5.8712 2.00000
216 -5.8599 2.00000
217 -5.8441 2.00000
218 -5.8195 2.00000
219 -5.8087 2.00000
220 -5.7791 2.00000
221 -5.7519 2.00000
222 -5.7244 2.00000
223 -5.7065 2.00000
224 -5.6626 2.00000
225 -5.6435 2.00000
226 -5.6321 2.00000
227 -5.5926 2.00000
228 -5.5704 2.00000
229 -5.5278 2.00000
230 -5.5028 2.00000
231 -5.4880 2.00000
232 -5.4696 2.00000
233 -5.4622 2.00000
234 -5.4144 2.00000
235 -5.4045 2.00000
236 -5.3518 2.00000
237 -5.3243 2.00000
238 -5.3067 2.00000
239 -5.2771 2.00000
240 -5.2567 2.00000
241 -5.2354 2.00000
242 -5.2082 2.00000
243 -5.1870 2.00000
244 -5.1559 2.00000
245 -5.1296 2.00000
246 -5.1238 2.00000
247 -5.0733 2.00000
248 -5.0548 2.00000
249 -5.0455 2.00000
250 -5.0312 2.00000
251 -5.0092 2.00000
252 -4.9605 2.00000
253 -4.9302 2.00000
254 -4.9162 2.00000
255 -4.8868 2.00000
256 -4.8663 2.00000
257 -4.8016 2.00000
258 -4.7907 2.00000
259 -4.7705 2.00000
260 -4.7362 2.00000
261 -4.7224 2.00000
262 -4.6825 2.00000
263 -4.6470 2.00000
264 -4.5960 2.00000
265 -4.5801 2.00000
266 -4.5137 2.00000
267 -4.4403 2.00000
268 -4.3515 2.00000
269 -4.2883 2.00000
270 -4.2705 2.00000
271 -4.2493 2.00000
272 -4.1001 2.00000
273 -4.0989 2.00000
274 -4.0607 2.00000
275 -4.0346 2.00000
276 -3.9485 2.00000
277 -3.9418 2.00000
278 -3.8167 2.00000
279 -3.7676 2.00000
280 -3.6571 2.00000
281 -3.5594 2.00000
282 -3.5169 2.00000
283 -3.4123 2.00000
284 -3.4014 2.00000
285 -3.3698 2.00000
286 -3.3517 2.00000
287 -3.2132 2.00000
288 -3.0933 2.00000
289 -3.0155 2.00000
290 -2.9393 2.00000
291 -2.8868 2.00000
292 -2.8593 2.00000
293 -2.8273 2.00000
294 -2.8215 2.00000
295 -2.8037 2.00000
296 -2.7671 2.00000
297 -2.7361 2.00000
298 -2.7069 2.00000
299 -2.6976 2.00000
300 -2.6332 2.00000
301 -2.5903 2.00000
302 -2.5804 2.00000
303 -2.5514 2.00000
304 -2.5157 2.00000
305 -2.4674 2.00000
306 -2.4464 2.00000
307 -2.4253 2.00000
308 -2.3394 2.00000
309 -2.3278 2.00000
310 -2.3259 2.00000
311 -2.3063 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
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0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.449 -0.028 -0.316 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3845.32090 -14.93804 -3016.79584 -196.61720 2222.07404 1111.15424
Hartree 5960.19080 9577.57589 6486.78090 -326.34421 1130.38438 206.18159
E(xc) -2772.78852 -2774.79496 -2772.47461 1.03681 5.73166 4.85725
Local -10752.75449-18295.87310-12166.19673 550.97038 -3282.53481 -1237.65832
n-local -1260.21546 -1258.92459 -1258.27707 -8.20865 -0.04423 -5.06300
augment 137.01496 139.37058 140.75634 -0.39842 2.32668 0.19615
Kinetic 11610.28129 11708.65355 11664.22882 -19.09123 -79.15835 -75.39374
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7747794 -14.1131262 -17.1606503 1.3474776 -1.2206296 4.2741700
in kB -12.3676748 -9.2968632 -11.3043855 0.8876357 -0.8040760 2.8155614
external PRESSURE = -10.9896412 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.911E+01 0.619E+01 0.600E+02 -.135E-11 0.352E-12 -.732E-12 -.909E+01 -.619E+01 -.600E+02 -.170E-01 -.283E-01 -.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58746 5.97316 11.82445 -0.015547 -0.007680 -0.010715
0.28789 6.66932 12.41503 -0.003941 0.012668 -0.012881
0.37729 7.94073 11.82989 0.003342 -0.006595 0.003170
12.76661 8.05491 10.80100 -0.010294 -0.015445 0.001938
1.30641 8.88264 12.25558 0.005994 -0.018455 0.013566
2.12518 8.46843 13.29924 0.012905 0.005340 0.022296
2.04949 7.18771 0.46291 0.004612 0.014997 -0.000036
1.13421 6.23708 0.02676 0.019528 0.009026 0.022463
2.90488 7.16106 1.67707 -0.015366 -0.025977 0.003908
3.02712 9.30003 0.72946 -0.018806 -0.001269 -0.020136
3.66556 9.06203 3.09729 -0.006088 0.001714 0.004332
4.60285 10.08338 3.23808 -0.017413 -0.018306 0.001325
4.68289 10.80074 4.43246 -0.004601 -0.004484 0.002548
3.82061 10.47531 5.47748 -0.004164 0.015438 0.018361
2.88512 9.44164 5.34374 0.009487 0.004537 -0.009631
2.80833 8.73543 4.15766 -0.012805 -0.006476 -0.002458
4.46694 12.27767 6.99326 -0.007401 0.007328 -0.001689
5.85550 12.37388 7.02522 -0.008846 -0.010899 0.002736
6.44053 0.03122 7.59725 0.001614 0.005570 -0.000282
5.63342 1.04355 8.11807 0.009182 0.014881 0.015282
4.24065 0.95388 8.04343 -0.006937 -0.010045 -0.004242
3.66281 13.30359 7.47668 -0.009981 -0.017337 0.002361
7.18497 2.07083 9.81506 -0.000046 -0.019346 -0.000850
7.30360 3.44235 10.38082 -0.000139 0.008395 0.007563
6.34904 4.25542 9.76190 0.003223 0.007135 0.009643
5.66724 3.45656 8.72264 -0.000209 -0.012964 -0.007911
6.14189 5.58647 10.10981 -0.002449 0.002387 -0.001363
7.00857 6.07068 11.08069 0.014563 0.005104 0.005418
7.98514 5.26661 11.67443 -0.008774 -0.022460 -0.013984
8.15657 3.92079 11.36908 0.017081 0.009533 0.022616
8.83705 6.12476 12.52449 -0.001615 0.003953 -0.010032
7.20038 7.46561 11.55900 -0.004356 0.000186 -0.008636
9.26902 8.57895 12.48293 0.001493 0.012971 -0.010775
10.27581 8.52695 0.04919 0.008841 0.020233 -0.003541
11.27178 9.49409 0.06202 -0.016215 -0.010103 -0.009467
11.24484 10.53610 12.54240 -0.006912 0.003053 -0.007439
10.20864 10.63188 11.61339 0.004479 -0.015093 0.008184
9.22178 9.65171 11.57763 0.013008 0.007115 0.002575
12.60771 11.97403 0.37943 -0.004767 -0.009981 -0.019990
0.47654 12.09712 0.75582 0.008331 0.012415 0.026231
0.79491 12.49167 2.06164 -0.000055 -0.004405 -0.001068
13.23484 12.79375 2.95231 0.002457 -0.006147 -0.014396
11.90095 12.77613 2.52122 0.004825 0.007481 0.025302
11.58265 12.35261 1.24821 0.001687 0.006533 0.001615
12.57473 12.31277 5.24304 -0.001988 -0.001255 0.005248
12.62209 13.03197 6.52098 0.008777 0.000443 -0.005436
0.20783 0.47892 6.45788 -0.011378 -0.008278 0.002967
0.69759 0.52633 5.03637 0.012995 0.007320 -0.007663
0.62479 1.17021 7.59183 -0.000149 0.002874 0.015928
13.32167 0.97023 8.73838 -0.009195 -0.009988 -0.006845
12.15549 0.20963 8.71033 0.010167 0.021128 0.014725
11.79308 12.89554 7.62249 0.004140 0.004850 -0.004805
11.45649 0.31927 10.00275 0.001460 -0.014245 -0.034163
0.04905 1.49652 10.15317 0.012745 0.000332 -0.020042
11.92495 1.47369 12.16562 -0.006347 0.008774 0.022202
10.57560 1.48270 12.56609 0.007053 -0.005346 -0.027722
10.21318 1.92458 0.43336 0.012097 0.000738 0.000270
11.18615 2.39060 1.31909 -0.021678 0.013135 0.030179
12.53099 2.35718 0.94512 -0.010775 -0.003534 -0.004701
12.90113 1.89016 13.09094 0.009707 -0.008917 -0.032731
9.78579 3.38767 3.06768 -0.013362 0.005704 0.004364
8.84498 4.02734 2.25319 0.002733 0.000172 0.001884
7.77052 4.70827 2.83110 -0.006324 0.006493 -0.012292
7.62604 4.75461 4.21555 -0.003582 -0.003006 0.001262
8.56394 4.10154 5.02762 0.012050 -0.006877 -0.017361
9.63292 3.41730 4.46242 -0.005398 0.003505 -0.028183
5.38317 5.38289 5.36568 0.019274 0.024019 0.004900
5.10828 6.52424 6.31299 0.002731 -0.003267 -0.001052
6.21888 7.37698 6.30484 0.002531 -0.003233 0.002959
7.16380 6.88774 5.27884 -0.023007 -0.014652 0.002279
6.36972 8.45304 7.17601 0.008983 -0.004621 -0.014297
5.30315 8.65794 8.03838 -0.005588 -0.008481 -0.005493
4.14807 7.87464 7.99768 -0.005011 -0.009699 -0.007590
4.01761 6.77550 7.14606 -0.008112 -0.009992 -0.002817
3.14865 8.49626 8.91109 -0.004289 0.003445 0.003619
5.10788 9.75523 9.01411 -0.012981 -0.004311 -0.002699
3.04838 10.78653 9.98193 -0.004520 -0.001751 -0.001311
1.68729 10.94658 9.70071 -0.009874 -0.007516 -0.007682
1.02217 12.11893 10.04805 -0.003887 -0.007986 -0.004712
1.72836 13.19482 10.59277 0.000663 -0.004306 -0.000872
3.05493 12.99321 10.98768 -0.002149 0.004574 0.000683
3.70743 11.79264 10.70938 0.003983 -0.004806 -0.003534
1.49817 3.64630 9.99378 -0.006841 -0.005714 -0.034833
0.09840 3.07013 10.15765 0.011074 0.006553 -0.016691
12.56950 3.59325 9.17301 -0.008042 0.000604 -0.008170
12.96295 4.29681 8.08594 0.006498 0.000383 0.003157
0.90063 4.51530 7.79755 -0.030573 -0.008057 0.005126
1.86082 4.17559 8.68689 -0.024096 -0.018724 0.041908
11.06973 5.85272 7.88232 -0.010175 0.018934 -0.004304
10.86176 6.98382 6.97438 -0.014163 0.018411 -0.006202
11.50493 6.70532 5.75938 -0.002863 0.000449 0.016840
12.29189 5.45963 5.93853 -0.003623 0.010165 -0.013161
11.38182 7.53835 4.65039 -0.000525 -0.006371 0.009520
10.62695 8.68497 4.87432 0.007478 -0.015499 -0.004227
10.10539 9.00949 6.12872 -0.000876 0.007198 0.000546
10.18056 8.16653 7.22408 0.017700 -0.038381 0.012114
9.33294 10.26051 6.01496 -0.004528 0.008619 -0.040793
10.09973 9.67805 3.90353 -0.024074 0.030049 0.028389
8.61725 11.70462 4.13945 0.014726 -0.009601 0.016389
7.81640 11.59220 2.99955 -0.000559 -0.000101 0.001657
7.02429 12.66435 2.58959 -0.011690 0.018513 -0.002622
7.03707 0.38257 3.33366 0.021862 -0.007752 0.018673
7.88073 0.50655 4.44369 -0.015561 0.010376 -0.005329
8.67183 12.91463 4.84247 -0.015016 0.017589 -0.007617
5.58804 1.74047 1.94054 -0.009715 -0.001129 -0.029952
4.40180 2.47117 2.05052 0.001465 0.007194 0.002989
3.75142 2.87498 0.88673 0.012563 -0.008892 0.036109
4.26494 2.54418 13.03276 -0.012162 0.005878 0.012743
5.44773 1.81104 12.94697 -0.002274 -0.005841 0.010539
6.12903 1.41614 0.69382 0.018773 -0.008833 0.025064
12.04735 6.86352 10.90621 0.003606 0.004018 0.001650
3.40934 8.47863 1.82569 0.008195 -0.003182 0.007052
6.19699 2.15576 8.79936 0.000987 0.008686 -0.000114
8.40253 7.46109 12.31049 -0.002495 0.004734 0.001343
13.41326 13.00592 4.35054 -0.001763 -0.005887 -0.008389
12.28191 1.05865 10.84875 0.015194 0.015443 0.038241
6.69542 5.63524 4.85916 -0.003781 0.022595 0.004552
3.75165 9.66070 9.45215 -0.007243 0.006391 0.004035
12.03888 5.02252 7.28305 0.016625 -0.027999 0.018751
9.31118 10.58437 4.65459 -0.002567 -0.003576 0.010783
3.77968 11.10675 6.69585 0.007998 0.001542 -0.013970
12.15930 4.85329 12.07380 0.002416 -0.002699 0.009514
12.52757 8.95530 10.00882 0.000865 0.002196 -0.005674
3.10287 6.23513 2.44911 -0.001059 0.016721 -0.005737
3.33751 10.47182 0.58342 -0.001541 -0.018111 0.001176
12.27707 11.47755 12.52764 0.003873 -0.000420 0.002451
7.75953 1.05444 10.16522 -0.002549 0.009431 0.006791
4.81511 3.83103 7.92834 0.000105 0.002559 -0.000125
9.75502 5.76853 13.24539 0.013831 -0.002240 0.008032
6.48714 8.43408 11.34347 0.007040 0.006244 -0.001941
10.93628 2.77008 2.63129 0.003559 -0.011210 -0.026638
11.96563 11.27919 5.00170 0.005753 0.004595 -0.000697
1.53009 1.26016 4.53526 -0.004102 -0.005364 0.006067
10.34407 13.33160 10.24825 -0.014992 -0.000848 0.008153
2.26477 3.72820 10.95945 0.018519 0.006258 0.004084
1.23335 1.01508 10.79268 -0.006647 0.003418 0.004600
4.68345 4.43503 5.07729 -0.014868 -0.021711 -0.006279
8.16226 7.44419 4.84330 0.011838 0.006676 -0.004477
2.00940 8.09685 9.12278 0.003200 -0.002573 -0.002188
5.91934 10.59733 9.35008 0.009742 0.014641 0.006374
6.21624 1.45897 3.14063 0.004083 0.006872 0.000407
10.51758 5.64066 8.96069 -0.002637 -0.008045 -0.002201
13.04043 4.90141 5.15587 0.005545 -0.009342 -0.000172
8.77837 10.87363 6.92383 -0.003680 0.003930 0.011320
10.24352 9.71011 2.69668 0.009448 -0.011152 -0.025168
1.34867 9.88798 11.84409 -0.001872 0.010561 -0.008638
1.03903 5.25407 0.48730 -0.006056 -0.017937 0.009837
5.24420 10.34554 2.39974 0.008958 0.004672 -0.003580
5.39478 11.61763 4.52789 0.012336 0.014498 0.005866
2.20007 9.23281 6.16584 -0.001231 0.003742 0.002273
2.06267 7.94895 4.04097 0.005869 0.008221 -0.002436
6.49548 11.56405 6.68235 0.003486 0.004955 0.002462
7.52388 0.08337 7.68756 0.012333 0.004442 0.004537
3.61866 1.73804 8.46818 0.003233 0.008597 0.004828
2.58474 13.16258 7.47057 0.016411 0.003526 0.000873
5.38434 6.20496 9.63137 -0.000306 0.000320 -0.004673
8.93216 3.31281 11.83632 -0.014000 0.010446 -0.004640
10.29514 7.72786 0.78145 -0.001822 -0.006069 0.010543
12.04826 9.45596 0.82403 0.005025 0.000226 0.007954
10.16705 11.47100 10.92190 0.005028 -0.001122 -0.000854
8.41776 9.73504 10.84700 0.007111 -0.004428 -0.000277
1.27430 11.83488 0.06146 0.000565 -0.002583 -0.004968
1.83689 12.51962 2.38242 -0.004753 -0.001595 -0.000744
11.10416 13.07057 3.20433 0.006730 -0.003261 -0.010480
10.54369 12.28865 0.92991 -0.008858 -0.002502 -0.008453
1.49142 1.82844 7.56364 0.005445 0.001740 -0.004228
10.92973 12.22883 7.65274 -0.006677 -0.003345 0.000726
9.80802 1.11040 11.88951 0.006517 0.003923 0.007337
9.16651 1.88166 0.73158 -0.012000 0.001124 0.003960
13.29107 2.67210 1.66178 -0.001509 0.004808 0.002731
0.48829 1.85193 12.83499 -0.004695 -0.002772 0.000330
8.98801 4.06252 1.17635 -0.005195 -0.001187 0.014939
7.05959 5.24059 2.19710 0.000535 -0.004688 0.004515
8.46345 4.15531 6.11366 -0.005454 -0.000039 0.013848
10.37710 2.91808 5.08419 0.009177 -0.006525 0.007909
7.24530 9.10176 7.18517 -0.001037 0.002000 0.000656
3.12009 6.16039 7.12969 0.012664 0.006829 -0.004853
1.11133 10.14728 9.24051 0.003880 0.008633 0.004293
13.42482 12.14745 9.88173 0.000063 -0.000522 -0.000253
3.58458 0.32358 11.50399 -0.001268 -0.004512 0.001187
4.74465 11.66807 11.00728 0.005164 -0.002687 0.004540
13.24354 3.36883 11.16905 -0.001865 0.007513 0.006790
11.51402 3.42756 9.38342 -0.003213 0.004498 0.001551
1.16835 4.98288 6.85055 0.008519 0.009278 -0.025582
2.91263 4.38575 8.50166 0.028280 0.001447 -0.013749
11.81582 7.29368 3.68076 -0.001746 0.001838 -0.013849
9.73102 8.40714 8.18775 0.000356 -0.002588 0.001739
7.78793 10.65158 2.45083 -0.000749 -0.007606 -0.010815
6.36397 12.54928 1.73114 0.005740 0.004255 0.005738
7.87060 1.44452 4.99579 0.003918 -0.015269 -0.006643
9.30444 13.00724 5.72304 0.004077 -0.003692 -0.002497
4.02339 2.72750 3.04168 0.004209 -0.001251 -0.018421
2.83436 3.45984 0.96860 -0.009432 0.009025 -0.003142
5.85704 1.52571 11.97805 0.000555 -0.004817 -0.005016
7.06522 0.86487 0.61223 -0.009824 0.003162 0.000476
11.26344 6.60887 10.29634 0.009151 -0.001094 0.008867
3.73848 2.86279 12.13593 -0.010476 0.003238 -0.013353
-----------------------------------------------------------------------------------
total drift: 0.005332 -0.019666 0.011403
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4426501200 eV
energy without entropy= -1428.4895665091 energy(sigma->0) = -1428.45828892
d Force = 0.2596959E-03[-0.799E-04, 0.599E-03] d Energy = 0.2816522E-03-0.220E-04
d Force = 0.5759089E+00[ 0.578E+00, 0.574E+00] d Ewald = 0.5759090E+00-0.121E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2306974E-03 (-0.1085741E-01)
number of electron 692.0000082 magnetization
augmentation part 29.5147771 magnetization
free energy = -0.142844288169E+04 energy without entropy= -0.142848982702E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.1828930E-03 (-0.2298483E-03)
number of electron 692.0000082 magnetization
augmentation part 29.5146091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9500
0.9500
free energy = -0.142844306458E+04 energy without entropy= -0.142848993818E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1298788E-04 (-0.5523631E-05)
number of electron 692.0000082 magnetization
augmentation part 29.5146489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
0.9176 1.9951
free energy = -0.142844305159E+04 energy without entropy= -0.142848997291E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.6192058E-06 (-0.3512886E-05)
number of electron 692.0000082 magnetization
augmentation part 29.5146489 magnetization
free energy = -0.142844305221E+04 energy without entropy= -0.142848988602E+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 -57.1036 2 -55.1919 3 -55.2083 4 -57.1224 5 -55.0485
6 -55.2581 7 -55.2733 8 -55.1582 9 -57.1974 10 -57.2212
11 -55.3181 12 -54.4007 13 -54.2809 14 -55.8339 15 -54.3375
16 -54.4528 17 -55.6415 18 -54.2217 19 -54.3173 20 -55.3643
21 -54.3741 22 -54.2095 23 -57.3801 24 -55.4913 25 -55.4863
26 -57.4247 27 -55.3892 28 -55.4967 29 -55.4646 30 -55.3129
31 -57.3612 32 -57.4067 33 -55.2777 34 -54.0782 35 -54.0306
36 -55.3939 37 -53.8471 38 -54.1084 39 -55.5355 40 -54.1035
41 -54.2686 42 -55.2153 43 -54.2290 44 -54.0853 45 -57.2669
46 -55.2956 47 -55.3745 48 -57.2577 49 -55.2410 50 -55.4468
51 -55.2177 52 -55.1657 53 -56.9072 54 -57.4603 55 -55.3354
56 -54.1619 57 -54.2509 58 -55.6589 59 -54.1409 60 -54.2354
61 -55.9354 62 -54.3372 63 -54.5161 64 -55.3604 65 -54.6251
66 -54.4710 67 -57.1765 68 -55.3524 69 -55.3513 70 -57.2383
71 -55.1943 72 -55.2960 73 -55.3417 74 -55.2735 75 -57.2830
76 -57.1330 77 -55.2715 78 -54.1373 79 -54.1873 80 -55.7148
81 -54.0973 82 -54.1509 83 -56.4196 84 -54.9909 85 -54.9815
86 -56.0059 87 -55.1457 88 -54.5887 89 -57.8326 90 -55.5591
91 -55.5644 92 -57.6792 93 -55.3723 94 -55.4010 95 -55.3816
96 -55.3616 97 -57.3044 98 -57.2493 99 -55.3931 100 -54.4948
101 -54.3810 102 -55.8117 103 -54.2631 104 -54.4751 105 -55.4046
106 -53.7327 107 -53.7986 108 -53.5972 109 -53.9279 110 -53.9945
111 -70.2259 112 -70.5733 113 -70.8649 114 -70.8261 115 -70.6453
116 -70.5346 117 -70.5479 118 -70.6539 119 -71.1515 120 -70.7485
121 -77.2317 122 -75.7952 123 -75.7702 124 -75.8988 125 -75.9608
126 -76.8228 127 -76.0527 128 -76.1477 129 -76.1057 130 -76.1127
131 -77.2584 132 -76.0449 133 -75.8934 134 -75.4902 135 -75.7291
136 -77.1648 137 -75.8086 138 -75.9769 139 -75.9713 140 -75.8443
141 -77.0729 142 -76.6585 143 -76.4034 144 -76.0216 145 -75.9420
146 -37.9160 147 -38.0689 148 -37.5904 149 -37.5982 150 -37.7212
151 -37.7301 152 -37.4454 153 -37.4673 154 -37.7178 155 -37.6120
156 -38.3655 157 -38.1669 158 -37.2412 159 -37.3742 160 -36.9256
161 -37.2442 162 -37.2971 163 -37.3807 164 -37.5352 165 -37.4015
166 -38.2512 167 -38.0895 168 -37.1950 169 -37.6783 170 -37.3719
171 -37.3961 172 -37.5700 173 -37.6787 174 -37.9932 175 -37.8303
176 -38.1370 177 -38.2223 178 -37.2344 179 -37.6442 180 -37.3326
181 -37.1646 182 -37.8370 183 -38.0657 184 -38.1502 185 -37.7156
186 -38.2920 187 -38.3244 188 -37.6648 189 -37.6948 190 -37.5478
191 -37.7744 192 -36.8206 193 -36.9951 194 -37.2925 195 -37.5222
196 -39.8085 197 -36.7725
E-fermi : -0.3366 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9504 2.00000
2 -22.6492 2.00000
3 -22.6292 2.00000
4 -22.5830 2.00000
5 -22.5751 2.00000
6 -22.5363 2.00000
7 -22.5035 2.00000
8 -22.4888 2.00000
9 -22.4234 2.00000
10 -22.3961 2.00000
11 -22.3544 2.00000
12 -22.3514 2.00000
13 -22.3117 2.00000
14 -22.2478 2.00000
15 -22.1792 2.00000
16 -22.0572 2.00000
17 -22.0453 2.00000
18 -21.9334 2.00000
19 -21.8805 2.00000
20 -21.8483 2.00000
21 -21.8413 2.00000
22 -21.8163 2.00000
23 -21.7598 2.00000
24 -21.6940 2.00000
25 -21.4688 2.00000
26 -20.2412 2.00000
27 -19.9089 2.00000
28 -19.8487 2.00000
29 -19.8294 2.00000
30 -19.7347 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 904.81754 904.81754 904.81754
Ewald -3846.13312 -16.34105 -3014.94650 -196.05174 2221.84324 1111.29284
Hartree 5959.71439 9576.75991 6487.78040 -326.13047 1130.29178 206.22697
E(xc) -2772.79213 -2774.79938 -2772.47149 1.03879 5.73101 4.85759
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.7971211 -14.1132620 -17.1195916 1.3497125 -1.2128711 4.2719459
in kB -12.3823922 -9.2969527 -11.2773385 0.8891080 -0.7989652 2.8140963
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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0.286E+02 -.353E+02 -.114E+02 -.319E+02 0.395E+02 0.137E+02 0.334E+01 -.424E+01 -.225E+01 -.558E-04 -.248E-03 -.842E-04
0.436E+02 0.109E+01 0.172E+02 -.494E+02 -.190E+01 -.173E+02 0.579E+01 0.809E+00 0.137E-01 0.165E-03 0.174E-03 -.711E-04
0.394E+02 -.225E+02 0.303E+01 -.435E+02 0.259E+02 -.562E+01 0.413E+01 -.335E+01 0.259E+01 -.865E-04 -.105E-03 -.307E-05
-.235E+02 0.310E+02 -.253E+02 0.278E+02 -.343E+02 0.278E+02 -.425E+01 0.328E+01 -.254E+01 -.587E-03 -.273E-04 0.220E-04
-.254E+01 0.375E+02 -.615E+02 0.266E+01 -.420E+02 0.656E+02 -.114E+00 0.444E+01 -.404E+01 -.125E-03 -.401E-03 0.431E-03
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0.320E+02 -.243E+02 0.344E+02 -.323E+02 0.290E+02 -.381E+02 0.269E+00 -.464E+01 0.377E+01 -.571E-03 -.142E-04 -.559E-03
0.404E+02 -.267E+02 0.349E+02 -.448E+02 0.272E+02 -.388E+02 0.438E+01 -.558E+00 0.392E+01 -.503E-03 -.586E-04 -.289E-03
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0.459E+02 -.279E+02 -.238E+02 -.502E+02 0.294E+02 0.274E+02 0.431E+01 -.156E+01 -.357E+01 -.107E-02 -.210E-04 0.592E-03
0.758E+02 -.189E+01 0.872E+01 -.814E+02 0.154E+01 -.104E+02 0.560E+01 0.350E+00 0.168E+01 -.125E-02 0.183E-03 0.590E-03
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0.480E+02 0.326E+02 -.583E+01 -.527E+02 -.362E+02 0.605E+01 0.469E+01 0.361E+01 -.222E+00 -.299E-03 0.699E-04 -.245E-03
0.656E+02 0.178E+02 0.124E+02 -.697E+02 -.200E+02 -.162E+02 0.417E+01 0.216E+01 0.375E+01 -.923E-03 0.129E-03 -.544E-04
0.652E+02 0.129E+02 -.859E+01 -.708E+02 -.131E+02 0.102E+02 0.557E+01 0.258E+00 -.157E+01 -.121E-02 0.671E-04 0.439E-03
-.620E+02 -.321E+02 -.491E+02 0.660E+02 0.338E+02 0.529E+02 -.404E+01 -.165E+01 -.384E+01 0.878E-03 0.393E-03 0.280E-03
-.709E+02 -.881E+01 -.313E+02 0.766E+02 0.857E+01 0.300E+02 -.576E+01 0.238E+00 0.134E+01 0.110E-02 0.312E-03 -.114E-04
0.106E+02 -.673E+01 0.422E+02 -.978E+01 0.702E+01 -.480E+02 -.827E+00 -.294E+00 0.587E+01 -.868E-03 -.616E-05 0.296E-03
0.479E+02 -.337E+02 0.472E+02 -.517E+02 0.365E+02 -.505E+02 0.380E+01 -.281E+01 0.336E+01 -.320E-03 -.564E-03 0.143E-03
-.119E+01 0.141E+02 -.593E+02 0.657E+00 -.139E+02 0.650E+02 0.524E+00 -.263E+00 -.568E+01 -.172E-03 -.262E-03 0.497E-04
-.367E+02 0.292E+02 -.387E+02 0.407E+02 -.318E+02 0.419E+02 -.396E+01 0.264E+01 -.324E+01 -.339E-03 -.843E-04 0.419E-03
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0.554E+02 0.317E+02 0.180E+02 -.603E+02 -.350E+02 -.181E+02 0.486E+01 0.336E+01 0.941E-01 0.246E-03 0.660E-04 -.229E-03
0.415E+02 0.308E+02 0.392E+02 -.447E+02 -.352E+02 -.417E+02 0.323E+01 0.443E+01 0.245E+01 0.572E-03 0.743E-04 -.232E-03
0.476E+02 0.295E+02 0.123E+02 -.535E+02 -.296E+02 -.132E+02 0.589E+01 0.474E-02 0.865E+00 0.679E-03 -.123E-03 -.450E-03
-.456E+02 -.329E+02 -.473E+02 0.484E+02 0.372E+02 0.501E+02 -.282E+01 -.426E+01 -.279E+01 0.279E-03 0.259E-03 0.203E-03
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0.575E+01 -.262E+02 -.577E+02 -.743E+01 0.278E+02 0.629E+02 0.168E+01 -.165E+01 -.519E+01 0.252E-03 0.619E-03 -.532E-04
0.731E+02 0.116E+02 -.507E+00 -.788E+02 -.124E+02 0.168E+01 0.573E+01 0.798E+00 -.117E+01 -.125E-03 0.173E-03 -.361E-03
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-.411E+02 -.181E+02 0.147E+02 0.469E+02 0.191E+02 -.158E+02 -.577E+01 -.108E+01 0.102E+01 -.258E-03 -.331E-03 0.385E-04
-.405E+02 0.210E+02 0.631E+02 0.428E+02 -.224E+02 -.684E+02 -.233E+01 0.133E+01 0.526E+01 -.110E-03 -.138E-03 0.148E-03
0.243E+02 -.175E+02 -.564E+02 -.267E+02 0.189E+02 0.617E+02 0.240E+01 -.136E+01 -.523E+01 -.260E-03 -.719E-04 -.179E-03
0.228E+02 0.496E+02 0.547E+02 -.229E+02 -.547E+02 -.577E+02 0.915E-01 0.505E+01 0.298E+01 -.319E-03 0.319E-03 0.591E-03
0.381E+02 0.215E+02 0.610E+02 -.417E+02 -.222E+02 -.656E+02 0.355E+01 0.629E+00 0.461E+01 -.757E-04 0.101E-02 0.733E-03
-.445E+00 -.456E+02 -.372E+02 0.363E+00 0.506E+02 0.401E+02 0.863E-01 -.507E+01 -.293E+01 -.782E-03 -.581E-03 -.101E-02
-.278E+02 -.333E+02 -.466E+02 0.312E+02 0.338E+02 0.513E+02 -.335E+01 -.487E+00 -.476E+01 -.635E-03 -.969E-04 -.365E-03
0.375E+02 -.157E+02 -.441E+02 -.395E+02 0.171E+02 0.495E+02 0.203E+01 -.141E+01 -.535E+01 0.110E-02 -.587E-03 -.686E-03
0.439E+02 -.293E+02 -.178E+02 -.487E+02 0.324E+02 0.183E+02 0.482E+01 -.311E+01 -.460E+00 0.946E-03 -.319E-03 -.832E-04
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-.399E+02 0.362E+02 0.208E+02 0.448E+02 -.391E+02 -.213E+02 -.494E+01 0.293E+01 0.497E+00 -.127E-02 0.568E-03 0.119E-02
0.562E+02 0.281E+01 0.315E+02 -.618E+02 -.466E+01 -.358E+02 0.557E+01 0.186E+01 0.431E+01 0.193E-03 -.235E-03 0.186E-03
0.949E+01 -.178E+02 0.174E+02 -.125E+02 0.196E+02 -.223E+02 0.295E+01 -.180E+01 0.485E+01 0.891E-03 -.545E-03 0.989E-03
-----------------------------------------------------------------------------------------------
0.915E+01 0.623E+01 0.601E+02 -.915E-12 -.118E-11 0.547E-12 -.910E+01 -.621E+01 -.600E+02 -.428E-01 -.391E-01 -.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58719 5.97271 11.82482 -0.009367 -0.008030 -0.006154
0.28768 6.66891 12.41537 0.001018 0.005987 -0.005007
0.37729 7.94008 11.83010 0.001662 -0.004290 0.000039
12.76658 8.05413 10.80109 -0.005600 -0.009061 0.003656
1.30647 8.88198 12.25564 0.008582 -0.011418 0.012711
2.12531 8.46787 13.29939 0.007487 0.009106 0.015517
2.04947 7.18731 0.46326 0.005543 0.013020 0.001095
1.13410 6.23674 0.02733 0.012461 0.007238 0.018028
2.90479 7.16078 1.67743 -0.013931 -0.018920 0.006061
3.02709 9.29968 0.72931 -0.014353 -0.005101 -0.010518
3.66555 9.06215 3.09747 -0.009651 -0.001989 0.003009
4.60295 10.08332 3.23827 -0.015315 -0.016501 -0.002016
4.68301 10.80083 4.43249 -0.002585 -0.003364 0.003575
3.82071 10.47558 5.47754 -0.005070 0.012789 0.010861
2.88493 9.44209 5.34370 0.011003 0.004840 -0.007628
2.80810 8.73570 4.15776 -0.011482 -0.004087 -0.002423
4.46713 12.27800 6.99347 -0.008375 -0.000405 -0.004755
5.85568 12.37394 7.02550 -0.010415 -0.006118 0.003815
6.44073 0.03121 7.59768 0.002192 0.005015 -0.000331
5.63371 1.04356 8.11857 0.004621 0.014803 0.014214
4.24087 0.95395 8.04380 -0.004019 -0.010153 -0.003611
3.66294 13.30375 7.47698 -0.006585 -0.015781 0.001663
7.18494 2.07087 9.81569 0.001254 -0.013941 0.001936
7.30357 3.44257 10.38127 0.003879 0.006489 0.012164
6.34919 4.25561 9.76208 0.003352 0.006299 0.010611
5.66752 3.45652 8.72285 0.001967 -0.008357 -0.005908
6.14213 5.58672 10.10980 -0.001569 0.004936 0.000549
7.00872 6.07109 11.08085 0.008054 -0.000029 -0.001885
7.98501 5.26691 11.67472 -0.003000 -0.018595 -0.008257
8.15644 3.92109 11.36978 0.013710 0.004733 0.017193
8.83706 6.12521 12.52474 -0.001269 0.001630 -0.008865
7.20058 7.46595 11.55891 -0.004589 0.004186 -0.008127
9.26933 8.57933 12.48271 0.003524 0.014289 -0.011750
10.27608 8.52760 0.04912 -0.001608 0.009669 -0.002142
11.27196 9.49445 0.06192 -0.006437 -0.003101 -0.006400
11.24530 10.53630 12.54211 -0.006272 0.001106 -0.005611
10.20948 10.63186 11.61281 0.004930 -0.006250 0.003037
9.22257 9.65186 11.57706 0.005812 0.002452 0.000730
12.60808 11.97410 0.37918 0.000214 -0.006946 -0.011988
0.47706 12.09709 0.75582 -0.000997 0.008371 0.017028
0.79533 12.49141 2.06152 -0.002372 -0.002193 0.003531
13.23510 12.79354 2.95203 0.005083 -0.004589 -0.007322
11.90126 12.77611 2.52106 0.009986 0.004716 0.016430
11.58300 12.35276 1.24791 0.005522 0.006130 0.003360
12.57487 12.31269 5.24306 -0.000178 0.000306 -0.002368
12.62226 13.03208 6.52082 0.005772 -0.002649 -0.004300
0.20802 0.47887 6.45780 -0.006189 -0.004697 0.002116
0.69797 0.52618 5.03628 0.007664 0.002848 -0.007832
0.62508 1.17020 7.59175 -0.005056 -0.001595 0.010098
13.32175 0.97033 8.73809 -0.003721 -0.006461 0.000969
12.15561 0.21002 8.71011 0.001529 0.012205 0.007019
11.79313 12.89581 7.62220 0.004360 0.008080 0.000234
11.45646 0.31949 10.00230 0.002725 -0.009541 -0.020221
0.04922 1.49648 10.15295 0.008629 0.007760 -0.014937
11.92484 1.47381 12.16562 -0.001312 0.005973 0.015006
10.57559 1.48262 12.56586 0.006086 -0.001908 -0.017830
10.21307 1.92438 0.43324 0.010198 -0.000062 -0.003324
11.18586 2.39045 1.31909 -0.015827 0.010440 0.020019
12.53078 2.35705 0.94510 -0.010053 -0.004614 -0.009074
12.90111 1.89012 13.09078 0.006457 -0.005029 -0.021533
9.78543 3.38769 3.06757 -0.004190 0.000481 -0.004866
8.84487 4.02737 2.25308 -0.001117 0.002406 -0.003013
7.77041 4.70839 2.83082 -0.006117 0.006231 -0.006476
7.62592 4.75460 4.21531 -0.006947 0.001547 0.003603
8.56389 4.10148 5.02737 0.005172 -0.001696 -0.013312
9.63276 3.41732 4.46209 0.002249 -0.002040 -0.016967
5.38291 5.38291 5.36539 0.008992 0.018102 0.004978
5.10787 6.52428 6.31279 -0.000302 -0.004945 0.000771
6.21846 7.37703 6.30471 0.001634 -0.004005 0.002861
7.16339 6.88780 5.27878 -0.015680 -0.009217 -0.001440
6.36933 8.45306 7.17586 0.006319 -0.003709 -0.011777
5.30276 8.65792 8.03832 -0.005312 -0.008719 -0.005735
4.14764 7.87459 7.99760 -0.003437 -0.008766 -0.006664
4.01711 6.77549 7.14597 -0.002673 -0.010200 -0.007640
3.14832 8.49615 8.91115 -0.008913 0.000987 0.003813
5.10748 9.75514 9.01418 -0.010765 -0.003764 -0.004128
3.04804 10.78639 9.98219 -0.005665 -0.001516 -0.001745
1.68694 10.94667 9.70082 -0.006206 -0.007790 -0.007315
1.02195 12.11910 10.04803 -0.002918 -0.009652 -0.005039
1.72829 13.19482 10.59284 -0.001016 -0.000783 -0.000343
3.05473 12.99310 10.98799 -0.001933 0.001596 -0.000281
3.70710 11.79239 10.70979 0.003991 -0.003292 -0.003930
1.49836 3.64642 9.99316 -0.013571 -0.012166 -0.030692
0.09857 3.07031 10.15742 0.010207 0.005425 -0.016303
12.56954 3.59340 9.17286 -0.003070 -0.000113 -0.007202
12.96307 4.29675 8.08561 0.001049 -0.001914 0.006307
0.90056 4.51500 7.79700 -0.023809 -0.012923 0.009246
1.86081 4.17507 8.68639 -0.014946 -0.008489 0.024104
11.06950 5.85249 7.88213 -0.003786 0.016393 -0.007082
10.86145 6.98372 6.97416 -0.009832 0.005232 -0.002815
11.50457 6.70521 5.75922 -0.001793 0.000010 0.014113
12.29146 5.45954 5.93819 0.002238 0.004928 -0.012497
11.38146 7.53832 4.65030 0.003229 -0.011017 0.003558
10.62674 8.68487 4.87422 0.002942 -0.008233 -0.001492
10.10516 9.00944 6.12863 0.002006 0.001836 0.004192
10.18036 8.16614 7.22397 0.009252 -0.021107 0.011271
9.33293 10.26064 6.01481 -0.008334 0.003931 -0.023719
10.09955 9.67827 3.90363 -0.017612 0.023236 0.016379
8.61730 11.70468 4.13968 0.012924 -0.007046 0.015375
7.81641 11.59231 2.99978 -0.002439 0.003462 0.001633
7.02428 12.66453 2.58984 -0.005883 0.010467 -0.001758
7.03749 0.38252 3.33399 0.006389 0.007844 0.009383
7.88083 0.50674 4.44402 -0.007631 0.006415 0.000127
8.67198 12.91468 4.84268 -0.017469 0.019579 -0.007699
5.58819 1.74063 1.94043 -0.007335 -0.002797 -0.012598
4.40201 2.47150 2.05071 0.006051 0.005265 -0.003778
3.75147 2.87511 0.88702 0.006250 -0.005704 0.041779
4.26458 2.54394 13.03308 -0.007711 0.003498 0.014963
5.44735 1.81078 12.94726 -0.000026 -0.006996 0.010591
6.12904 1.41604 0.69406 0.013527 -0.006200 0.009938
12.04729 6.86296 10.90653 0.000090 0.003084 -0.001416
3.40928 8.47857 1.82598 0.005379 -0.007734 0.000090
6.19718 2.15580 8.79992 -0.000636 0.004278 -0.003416
8.40274 7.46149 12.31038 -0.001393 0.005736 0.002150
13.41346 13.00573 4.35037 0.000150 -0.004118 -0.005068
12.28192 1.05881 10.84879 0.013966 0.009553 0.022920
6.69501 5.63543 4.85897 0.004714 0.013286 -0.000230
3.75127 9.66050 9.45232 -0.005685 0.009028 0.004677
12.03895 5.02217 7.28279 0.004006 -0.014936 0.015469
9.31108 10.58431 4.65475 -0.004940 0.004693 0.004757
3.77988 11.10702 6.69562 0.006232 0.007082 -0.002538
12.15914 4.85287 12.07432 0.000347 -0.002958 0.007255
12.52775 8.95455 10.00885 -0.000147 0.002515 -0.005673
3.10256 6.23505 2.44969 0.000716 0.014299 -0.005543
3.33763 10.47136 0.58314 -0.001614 -0.012665 -0.000355
12.27750 11.47766 12.52756 0.005287 0.000019 -0.002524
7.75940 1.05459 10.16620 -0.002314 0.006282 0.005150
4.81572 3.83104 7.92827 -0.003152 0.002290 -0.002328
9.75490 5.76908 13.24589 0.011859 -0.002911 0.005421
6.48743 8.43448 11.34333 0.006894 0.004922 -0.002116
10.93595 2.76983 2.63093 -0.000481 -0.006218 -0.011867
11.96567 11.27921 5.00159 0.004700 0.003944 0.001425
1.53053 1.25986 4.53523 -0.001526 -0.002484 0.004666
10.34401 13.33187 10.24797 -0.011835 -0.000582 0.004605
2.26513 3.72839 10.95859 0.022208 0.006261 0.011838
1.23335 1.01519 10.79259 -0.004341 0.000990 0.003862
4.68306 4.43499 5.07690 -0.006031 -0.011863 -0.002778
8.16192 7.44435 4.84320 0.005317 0.002204 -0.001163
2.00907 8.09664 9.12286 0.006680 -0.000526 -0.002773
5.91896 10.59730 9.35005 0.008228 0.013221 0.006248
6.21669 1.45920 3.14052 0.006128 0.003775 0.002063
10.51753 5.64040 8.96056 -0.003357 -0.007625 -0.001804
13.03989 4.90135 5.15534 0.004533 -0.007871 0.001363
8.77823 10.87344 6.92401 0.000292 0.002387 0.002956
10.24351 9.71050 2.69666 0.007227 -0.010808 -0.014167
1.34875 9.88744 11.84385 -0.001847 0.003618 -0.005496
1.03877 5.25386 0.48821 -0.006052 -0.016445 0.008572
5.24442 10.34534 2.39994 0.008087 0.004104 -0.002896
5.39510 11.61764 4.52780 0.010634 0.012922 0.006073
2.19980 9.23351 6.16577 -0.001658 0.003582 0.002764
2.06227 7.94939 4.04107 0.005998 0.008243 -0.002629
6.49560 11.56423 6.68247 0.004516 0.003050 0.001935
7.52406 0.08321 7.68803 0.013064 0.004782 0.004679
3.61888 1.73801 8.46863 0.002744 0.010080 0.005424
2.58494 13.16279 7.47056 0.014021 0.003392 0.001442
5.38465 6.20515 9.63111 0.000457 0.000110 -0.004092
8.93194 3.31314 11.83725 -0.014663 0.010735 -0.005052
10.29503 7.72866 0.78168 -0.001410 -0.004166 0.008903
12.04825 9.45666 0.82429 0.002618 -0.000324 0.005430
10.16810 11.47104 10.92111 0.005045 -0.006177 0.002687
8.41872 9.73507 10.84607 0.009313 -0.004675 0.001982
1.27479 11.83463 0.06152 0.000687 -0.002308 -0.005460
1.83723 12.51928 2.38237 -0.003390 -0.001512 0.000256
11.10461 13.07057 3.20403 0.002231 -0.001793 -0.006296
10.54410 12.28878 0.92968 -0.011209 -0.002482 -0.009566
1.49163 1.82828 7.56343 0.009211 0.004394 -0.003520
10.92962 12.22928 7.65244 -0.005982 -0.003341 0.000739
9.80815 1.11028 11.88942 0.003046 0.002547 0.003676
9.16632 1.88138 0.73128 -0.010896 0.001129 0.004095
13.29092 2.67196 1.66174 -0.002396 0.004700 0.002768
0.48829 1.85194 12.83501 -0.004638 -0.002976 -0.000522
8.98782 4.06255 1.17622 -0.004406 -0.001678 0.015412
7.05960 5.24084 2.19686 -0.000424 -0.004396 0.003530
8.46343 4.15530 6.11351 -0.005194 -0.000394 0.010842
10.37712 2.91794 5.08398 0.003219 -0.002461 0.002767
7.24483 9.10184 7.18495 0.000314 0.002657 0.000780
3.11959 6.16043 7.12945 0.012136 0.006611 -0.004391
1.11097 10.14747 9.24056 0.002915 0.007004 0.003431
13.42465 12.14777 9.88145 0.000150 -0.000250 0.000132
3.58443 0.32338 11.50430 -0.000746 -0.003496 0.001956
4.74425 11.66777 11.00790 0.005537 -0.003225 0.004365
13.24394 3.36905 11.16894 -0.001633 0.006480 0.005309
11.51419 3.42771 9.38355 -0.005749 0.004719 0.000786
1.16824 4.98212 6.84979 0.009165 0.009986 -0.025933
2.91284 4.38514 8.50059 0.019209 -0.001094 -0.010743
11.81526 7.29373 3.68044 -0.002331 0.001818 -0.010377
9.73067 8.40687 8.18765 0.001941 -0.004117 -0.000486
7.78791 10.65178 2.45113 -0.001060 -0.011112 -0.012713
6.36395 12.54954 1.73140 0.005310 0.004659 0.005770
7.87086 1.44472 4.99615 0.003209 -0.016216 -0.007789
9.30456 13.00722 5.72321 0.005020 -0.003549 -0.001149
4.02405 2.72803 3.04176 0.001815 0.000235 -0.012130
2.83438 3.46013 0.96913 -0.006235 0.007004 -0.004179
5.85646 1.52532 11.97832 0.000785 -0.005257 -0.006094
7.06502 0.86477 0.61210 -0.005471 0.000878 0.001352
11.26368 6.60808 10.29649 0.006441 -0.001079 0.007085
3.73793 2.86234 12.13651 -0.013014 0.004818 -0.019425
-----------------------------------------------------------------------------------
total drift: 0.009570 -0.019815 0.014035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4430522099 eV
energy without entropy= -1428.4898860211 energy(sigma->0) = -1428.45866348
d Force = 0.3741539E-03[ 0.293E-03, 0.456E-03] d Energy = 0.4020899E-03-0.279E-04
d Force = 0.3658867E+00[ 0.366E+00, 0.366E+00] d Ewald = 0.3658866E+00 0.628E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000402 1 .order -0.000374 -0.000456 -0.000293
(g-gl).g = 0.273E-02 g.g = 0.334E-02 gl.gl = 0.228E-02
g(Force) = 0.334E-02 g(Stress)= 0.000E+00 ortho =-0.210E-03
gamma = 1.19656
trial = 0.14775
opt step = 0.41276 (harmonic = 0.41276) maximal distance =0.00294347
next E = -1428.443287 (d E = -0.00064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1683522E-03 (-0.3490118E-01)
number of electron 692.0000084 magnetization
augmentation part 29.5149843 magnetization
free energy = -0.142844288324E+04 energy without entropy= -0.142848986838E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.5723896E-03 (-0.7369675E-03)
number of electron 692.0000084 magnetization
augmentation part 29.5146667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
0.9449
free energy = -0.142844345563E+04 energy without entropy= -0.142849029107E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.4329534E-04 (-0.1877812E-04)
number of electron 692.0000084 magnetization
augmentation part 29.5147141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
0.9231 1.9692
free energy = -0.142844341233E+04 energy without entropy= -0.142849034867E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.9975047E-06 (-0.1169290E-04)
number of electron 692.0000084 magnetization
augmentation part 29.5147152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.2548 0.8551 0.8551
free energy = -0.142844341333E+04 energy without entropy= -0.142849020491E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.1015156E-05 (-0.1908266E-05)
number of electron 692.0000084 magnetization
augmentation part 29.5147152 magnetization
free energy = -0.142844341232E+04 energy without entropy= -0.142849028134E+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 -57.1038 2 -55.1914 3 -55.2075 4 -57.1227 5 -55.0486
6 -55.2580 7 -55.2731 8 -55.1580 9 -57.1965 10 -57.2202
11 -55.3166 12 -54.3996 13 -54.2796 14 -55.8335 15 -54.3363
16 -54.4518 17 -55.6424 18 -54.2223 19 -54.3181 20 -55.3653
21 -54.3750 22 -54.2106 23 -57.3804 24 -55.4910 25 -55.4858
26 -57.4254 27 -55.3892 28 -55.4966 29 -55.4644 30 -55.3128
31 -57.3609 32 -57.4064 33 -55.2774 34 -54.0781 35 -54.0301
36 -55.3937 37 -53.8470 38 -54.1088 39 -55.5355 40 -54.1031
41 -54.2682 42 -55.2145 43 -54.2286 44 -54.0847 45 -57.2669
46 -55.2964 47 -55.3753 48 -57.2579 49 -55.2416 50 -55.4476
51 -55.2188 52 -55.1667 53 -56.9071 54 -57.4599 55 -55.3340
56 -54.1604 57 -54.2498 58 -55.6582 59 -54.1399 60 -54.2345
61 -55.9359 62 -54.3382 63 -54.5173 64 -55.3624 65 -54.6269
66 -54.4729 67 -57.1766 68 -55.3527 69 -55.3513 70 -57.2389
71 -55.1943 72 -55.2961 73 -55.3418 74 -55.2737 75 -57.2828
76 -57.1333 77 -55.2727 78 -54.1383 79 -54.1883 80 -55.7156
81 -54.0982 82 -54.1520 83 -56.4182 84 -54.9899 85 -54.9809
86 -56.0058 87 -55.1458 88 -54.5885 89 -57.8334 90 -55.5595
91 -55.5645 92 -57.6784 93 -55.3722 94 -55.4005 95 -55.3814
96 -55.3616 97 -57.3047 98 -57.2504 99 -55.3943 100 -54.4951
101 -54.3814 102 -55.8115 103 -54.2643 104 -54.4759 105 -55.4035
106 -53.7315 107 -53.7976 108 -53.5964 109 -53.9268 110 -53.9932
111 -70.2282 112 -70.5699 113 -70.8665 114 -70.8262 115 -70.6430
116 -70.5313 117 -70.5498 118 -70.6547 119 -71.1502 120 -70.7533
121 -77.2317 122 -75.7963 123 -75.7691 124 -75.8996 125 -75.9599
126 -76.8244 127 -76.0531 128 -76.1476 129 -76.1052 130 -76.1123
131 -77.2577 132 -76.0451 133 -75.8951 134 -75.4908 135 -75.7277
136 -77.1657 137 -75.8076 138 -75.9758 139 -75.9709 140 -75.8439
141 -77.0686 142 -76.6604 143 -76.4021 144 -76.0199 145 -75.9415
146 -37.9125 147 -38.0676 148 -37.5891 149 -37.5967 150 -37.7202
151 -37.7298 152 -37.4473 153 -37.4680 154 -37.7190 155 -37.6147
156 -38.3645 157 -38.1666 158 -37.2394 159 -37.3723 160 -36.9233
161 -37.2428 162 -37.2967 163 -37.3817 164 -37.5386 165 -37.4026
166 -38.2545 167 -38.0904 168 -37.1967 169 -37.6771 170 -37.3706
171 -37.3967 172 -37.5705 173 -37.6805 174 -37.9932 175 -37.8278
176 -38.1375 177 -38.2226 178 -37.2357 179 -37.6455 180 -37.3342
181 -37.1654 182 -37.8355 183 -38.0666 184 -38.1508 185 -37.7108
186 -38.2899 187 -38.3226 188 -37.6667 189 -37.6961 190 -37.5490
191 -37.7756 192 -36.8227 193 -36.9924 194 -37.2916 195 -37.5247
196 -39.8110 197 -36.7747
E-fermi : -0.3362 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9501 2.00000
2 -22.6498 2.00000
3 -22.6303 2.00000
4 -22.5842 2.00000
5 -22.5759 2.00000
6 -22.5359 2.00000
7 -22.4969 2.00000
8 -22.4875 2.00000
9 -22.4227 2.00000
10 -22.3957 2.00000
11 -22.3532 2.00000
12 -22.3496 2.00000
13 -22.3109 2.00000
14 -22.2514 2.00000
15 -22.1804 2.00000
16 -22.0581 2.00000
17 -22.0445 2.00000
18 -21.9302 2.00000
19 -21.8819 2.00000
20 -21.8489 2.00000
21 -21.8402 2.00000
22 -21.8127 2.00000
23 -21.7586 2.00000
24 -21.6941 2.00000
25 -21.4696 2.00000
26 -20.2393 2.00000
27 -19.9106 2.00000
28 -19.8487 2.00000
29 -19.8328 2.00000
30 -19.7322 2.00000
31 -19.6941 2.00000
32 -19.6857 2.00000
33 -19.6532 2.00000
34 -19.6130 2.00000
35 -19.3394 2.00000
36 -18.1239 2.00000
37 -18.0578 2.00000
38 -17.9341 2.00000
39 -17.8914 2.00000
40 -17.7053 2.00000
41 -17.2413 2.00000
42 -17.0897 2.00000
43 -17.0737 2.00000
44 -16.9291 2.00000
45 -16.8595 2.00000
46 -16.8028 2.00000
47 -16.7251 2.00000
48 -16.6469 2.00000
49 -16.5496 2.00000
50 -16.3484 2.00000
51 -15.9767 2.00000
52 -15.9104 2.00000
53 -15.8166 2.00000
54 -15.7091 2.00000
55 -15.5772 2.00000
56 -15.3216 2.00000
57 -15.2347 2.00000
58 -15.2064 2.00000
59 -15.0303 2.00000
60 -14.9634 2.00000
61 -14.9477 2.00000
62 -14.7363 2.00000
63 -14.7043 2.00000
64 -14.6771 2.00000
65 -14.3787 2.00000
66 -14.2893 2.00000
67 -14.2471 2.00000
68 -14.1841 2.00000
69 -14.1513 2.00000
70 -14.1310 2.00000
71 -14.0437 2.00000
72 -13.9867 2.00000
73 -13.9435 2.00000
74 -13.9306 2.00000
75 -13.8819 2.00000
76 -13.8223 2.00000
77 -13.6653 2.00000
78 -13.5865 2.00000
79 -13.4458 2.00000
80 -13.3337 2.00000
81 -12.9970 2.00000
82 -12.8750 2.00000
83 -12.8443 2.00000
84 -12.7437 2.00000
85 -12.6138 2.00000
86 -12.5213 2.00000
87 -12.5085 2.00000
88 -12.4557 2.00000
89 -12.4022 2.00000
90 -12.2417 2.00000
91 -12.1316 2.00000
92 -11.9600 2.00000
93 -11.9258 2.00000
94 -11.6962 2.00000
95 -11.6625 2.00000
96 -11.5725 2.00000
97 -11.4177 2.00000
98 -11.4051 2.00000
99 -11.2703 2.00000
100 -11.1672 2.00000
101 -11.1255 2.00000
102 -11.0242 2.00000
103 -10.9961 2.00000
104 -10.9521 2.00000
105 -10.9335 2.00000
106 -10.8515 2.00000
107 -10.7890 2.00000
108 -10.6432 2.00000
109 -10.6081 2.00000
110 -10.5243 2.00000
111 -10.5006 2.00000
112 -10.4837 2.00000
113 -10.3743 2.00000
114 -10.3335 2.00000
115 -10.2914 2.00000
116 -10.2275 2.00000
117 -10.2173 2.00000
118 -10.1582 2.00000
119 -10.1329 2.00000
120 -10.0576 2.00000
121 -10.0059 2.00000
122 -9.9603 2.00000
123 -9.8721 2.00000
124 -9.7505 2.00000
125 -9.6660 2.00000
126 -9.5275 2.00000
127 -9.4229 2.00000
128 -9.3719 2.00000
129 -9.2818 2.00000
130 -9.1716 2.00000
131 -9.1326 2.00000
132 -9.0688 2.00000
133 -9.0575 2.00000
134 -8.9966 2.00000
135 -8.9059 2.00000
136 -8.8110 2.00000
137 -8.7701 2.00000
138 -8.7524 2.00000
139 -8.7400 2.00000
140 -8.6583 2.00000
141 -8.6489 2.00000
142 -8.4241 2.00000
143 -8.3559 2.00000
144 -8.3048 2.00000
145 -8.2363 2.00000
146 -8.0958 2.00000
147 -8.0623 2.00000
148 -8.0357 2.00000
149 -7.9678 2.00000
150 -7.8624 2.00000
151 -7.8178 2.00000
152 -7.8010 2.00000
153 -7.7505 2.00000
154 -7.7367 2.00000
155 -7.6706 2.00000
156 -7.6271 2.00000
157 -7.5838 2.00000
158 -7.5274 2.00000
159 -7.4839 2.00000
160 -7.3801 2.00000
161 -7.3435 2.00000
162 -7.3001 2.00000
163 -7.2546 2.00000
164 -7.1695 2.00000
165 -7.1496 2.00000
166 -7.1125 2.00000
167 -7.0950 2.00000
168 -7.0766 2.00000
169 -7.0696 2.00000
170 -7.0571 2.00000
171 -7.0060 2.00000
172 -6.9827 2.00000
173 -6.9711 2.00000
174 -6.9603 2.00000
175 -6.9195 2.00000
176 -6.8878 2.00000
177 -6.8682 2.00000
178 -6.8472 2.00000
179 -6.8097 2.00000
180 -6.7746 2.00000
181 -6.7659 2.00000
182 -6.7485 2.00000
183 -6.6999 2.00000
184 -6.6915 2.00000
185 -6.6420 2.00000
186 -6.6368 2.00000
187 -6.6139 2.00000
188 -6.5892 2.00000
189 -6.5382 2.00000
190 -6.5255 2.00000
191 -6.4718 2.00000
192 -6.4321 2.00000
193 -6.4113 2.00000
194 -6.3896 2.00000
195 -6.3516 2.00000
196 -6.3331 2.00000
197 -6.3292 2.00000
198 -6.3106 2.00000
199 -6.2905 2.00000
200 -6.2459 2.00000
201 -6.2269 2.00000
202 -6.1815 2.00000
203 -6.1457 2.00000
204 -6.1337 2.00000
205 -6.1010 2.00000
206 -6.0776 2.00000
207 -6.0644 2.00000
208 -6.0530 2.00000
209 -6.0058 2.00000
210 -5.9804 2.00000
211 -5.9617 2.00000
212 -5.9482 2.00000
213 -5.9053 2.00000
214 -5.8962 2.00000
215 -5.8714 2.00000
216 -5.8611 2.00000
217 -5.8445 2.00000
218 -5.8188 2.00000
219 -5.8092 2.00000
220 -5.7789 2.00000
221 -5.7521 2.00000
222 -5.7244 2.00000
223 -5.7063 2.00000
224 -5.6632 2.00000
225 -5.6428 2.00000
226 -5.6315 2.00000
227 -5.5926 2.00000
228 -5.5701 2.00000
229 -5.5284 2.00000
230 -5.5024 2.00000
231 -5.4877 2.00000
232 -5.4696 2.00000
233 -5.4615 2.00000
234 -5.4144 2.00000
235 -5.4048 2.00000
236 -5.3520 2.00000
237 -5.3239 2.00000
238 -5.3060 2.00000
239 -5.2767 2.00000
240 -5.2569 2.00000
241 -5.2355 2.00000
242 -5.2080 2.00000
243 -5.1865 2.00000
244 -5.1552 2.00000
245 -5.1290 2.00000
246 -5.1232 2.00000
247 -5.0735 2.00000
248 -5.0540 2.00000
249 -5.0457 2.00000
250 -5.0303 2.00000
251 -5.0097 2.00000
252 -4.9605 2.00000
253 -4.9297 2.00000
254 -4.9165 2.00000
255 -4.8869 2.00000
256 -4.8661 2.00000
257 -4.8017 2.00000
258 -4.7897 2.00000
259 -4.7705 2.00000
260 -4.7366 2.00000
261 -4.7217 2.00000
262 -4.6826 2.00000
263 -4.6472 2.00000
264 -4.5959 2.00000
265 -4.5806 2.00000
266 -4.5148 2.00000
267 -4.4411 2.00000
268 -4.3517 2.00000
269 -4.2880 2.00000
270 -4.2700 2.00000
271 -4.2496 2.00000
272 -4.1004 2.00000
273 -4.0988 2.00000
274 -4.0607 2.00000
275 -4.0348 2.00000
276 -3.9488 2.00000
277 -3.9423 2.00000
278 -3.8180 2.00000
279 -3.7677 2.00000
280 -3.6572 2.00000
281 -3.5585 2.00000
282 -3.5170 2.00000
283 -3.4114 2.00000
284 -3.4021 2.00000
285 -3.3699 2.00000
286 -3.3516 2.00000
287 -3.2125 2.00000
288 -3.0927 2.00000
289 -3.0157 2.00000
290 -2.9391 2.00000
291 -2.8863 2.00000
292 -2.8598 2.00000
293 -2.8262 2.00000
294 -2.8213 2.00000
295 -2.8038 2.00000
296 -2.7663 2.00000
297 -2.7355 2.00000
298 -2.7071 2.00000
299 -2.6978 2.00000
300 -2.6339 2.00000
301 -2.5894 2.00000
302 -2.5810 2.00000
303 -2.5518 2.00000
304 -2.5155 2.00000
305 -2.4678 2.00000
306 -2.4459 2.00000
307 -2.4248 2.00000
308 -2.3403 2.00000
309 -2.3279 2.00000
310 -2.3261 2.00000
311 -2.3068 2.00000
312 -2.2744 2.00000
313 -2.2554 2.00000
314 -2.2386 2.00000
315 -2.1884 2.00000
316 -2.1708 2.00000
317 -2.1380 2.00000
318 -2.0247 2.00000
319 -1.9408 2.00000
320 -1.8922 2.00000
321 -1.8475 2.00000
322 -1.8200 2.00000
323 -1.8012 2.00000
324 -1.7676 2.00000
325 -1.7582 2.00000
326 -1.7454 2.00000
327 -1.7302 2.00000
328 -1.6977 2.00000
329 -1.6425 2.00000
330 -1.5994 2.00000
331 -1.5926 2.00000
332 -1.5171 2.00000
333 -1.5042 2.00000
334 -1.4531 2.00000
335 -1.4418 2.00000
336 -1.4220 2.00000
337 -1.4024 2.00000
338 -1.3634 2.00000
339 -1.3469 2.00000
340 -1.2740 2.00000
341 -1.1616 2.00000
342 -0.8517 2.00163
343 -0.6795 2.03566
344 -0.6011 2.06824
345 -0.4978 1.98402
346 -0.4736 1.91045
347 0.5327 -0.00000
348 0.6357 -0.00000
349 0.8321 -0.00000
350 0.8939 -0.00000
351 1.0689 -0.00000
352 1.1934 -0.00000
353 1.6528 -0.00000
354 1.6721 -0.00000
355 1.8198 -0.00000
356 1.8430 -0.00000
357 1.8942 -0.00000
358 1.9607 -0.00000
359 1.9752 -0.00000
360 2.1618 -0.00000
361 2.2246 -0.00000
362 2.7317 -0.00000
363 2.9695 -0.00000
364 3.0662 -0.00000
365 3.0783 -0.00000
366 3.1295 -0.00000
367 3.2173 -0.00000
368 3.2407 -0.00000
369 3.2779 -0.00000
370 3.3538 -0.00000
371 3.3653 -0.00000
372 3.4116 -0.00000
373 3.4366 -0.00000
374 3.5241 -0.00000
375 3.5979 -0.00000
376 3.6026 -0.00000
377 3.6428 -0.00000
378 3.6738 -0.00000
379 3.7444 -0.00000
380 3.8360 -0.00000
381 3.8684 -0.00000
382 4.0533 -0.00000
383 4.1218 -0.00000
384 4.2302 -0.00000
385 4.4553 -0.00000
386 4.6126 -0.00000
387 4.6411 -0.00000
388 4.6714 -0.00000
389 4.7028 -0.00000
390 4.7229 -0.00000
391 4.7823 -0.00000
392 4.8082 -0.00000
393 4.8519 -0.00000
394 4.8769 -0.00000
395 4.9233 -0.00000
396 4.9949 0.00000
397 5.0155 0.00000
398 5.0380 0.00000
399 5.0596 0.00000
400 5.0851 0.00000
401 5.1094 0.00000
402 5.1524 0.00000
403 5.1611 0.00000
404 5.1910 0.00000
405 5.2785 0.00000
406 5.3097 0.00000
407 5.4393 0.00000
408 5.4846 0.00000
409 5.5357 0.00000
410 5.5968 0.00000
411 5.6740 0.00000
412 5.7431 0.00000
413 5.7764 0.00000
414 5.8675 0.00000
415 5.9489 0.00000
416 6.0188 0.00000
417 6.0616 0.00000
418 6.1562 0.00000
419 6.2110 0.00000
420 6.2460 0.00000
421 6.2828 0.00000
422 6.3417 0.00000
423 6.3876 0.00000
424 6.4265 0.00000
425 6.4422 0.00000
426 6.5021 0.00000
427 6.5820 0.00000
428 6.6346 0.00000
429 6.6589 0.00000
430 6.7412 0.00000
431 6.7651 0.00000
432 6.7893 0.00000
433 6.7987 0.00000
434 6.8538 0.00000
435 6.8685 0.00000
436 6.9180 0.00000
437 6.9443 0.00000
438 6.9812 0.00000
439 7.0021 0.00000
440 7.0533 0.00000
441 7.0732 0.00000
442 7.0937 0.00000
443 7.1431 0.00000
444 7.2013 0.00000
445 7.2129 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.396 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.449 -0.028 -0.316 -0.105 -0.003 -0.070
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-0.449 0.284 1.882 -0.203 0.249 0.203 -0.040 0.035
-0.028 0.050 -0.203 1.398 0.206 -0.040 0.119 0.027
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-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 904.81754 904.81754 904.81754
Ewald -3847.59074 -18.85916 -3011.62888 -195.03649 2221.43072 1111.53927
Hartree 5958.95443 9575.14652 6489.41850 -325.76716 1130.01977 206.41497
E(xc) -2772.79876 -2774.80745 -2772.46625 1.04215 5.72978 4.85826
Local -10749.40966-18289.69461-12173.66709 548.95581 -3281.53114 -1238.24987
n-local -1260.20651 -1258.91034 -1258.33323 -8.21974 -0.03573 -5.06178
augment 137.01782 139.37125 140.75109 -0.40039 2.32768 0.19238
Kinetic 11610.38241 11708.81103 11664.06423 -19.20975 -79.13556 -75.44149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8334652 -14.1252109 -17.0440723 1.3644227 -1.1944895 4.2517487
in kB -12.4063335 -9.3048239 -11.2275910 0.8987981 -0.7868565 2.8007917
external PRESSURE = -10.9795828 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.918E+01 0.628E+01 0.601E+02 0.148E-11 -.785E-12 0.703E-12 -.915E+01 -.627E+01 -.601E+02 -.225E-01 -.332E-01 -.274E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58670 5.97191 11.82549 0.001572 -0.007271 0.002074
0.28729 6.66817 12.41600 0.010393 -0.005989 0.010268
0.37729 7.93891 11.83048 -0.002097 -0.000492 -0.004740
12.76653 8.05273 10.80126 0.002791 0.004488 0.005731
1.30658 8.88079 12.25574 0.013045 0.000007 0.011626
2.12553 8.46685 13.29967 -0.001302 0.016577 0.002796
2.04942 7.18659 0.46388 0.007503 0.011915 0.003200
1.13391 6.23614 0.02835 0.000995 0.006547 0.009589
2.90461 7.16028 1.67809 -0.011889 -0.004138 0.009429
3.02704 9.29904 0.72904 -0.005584 -0.011180 0.005430
3.66554 9.06237 3.09780 -0.016274 -0.008266 0.001239
4.60313 10.08320 3.23861 -0.011727 -0.013896 -0.008151
4.68324 10.80101 4.43256 0.001712 -0.000758 0.006347
3.82090 10.47607 5.47766 -0.005727 0.008528 -0.002628
2.88459 9.44291 5.34361 0.013142 0.006758 -0.003432
2.80770 8.73620 4.15794 -0.008949 -0.000037 -0.003334
4.46749 12.27859 6.99384 -0.009497 -0.014533 -0.012158
5.85600 12.37404 7.02599 -0.011892 0.003108 0.006742
6.44108 0.03120 7.59844 0.003526 0.004201 0.000149
5.63423 1.04357 8.11946 -0.002803 0.013262 0.012704
4.24127 0.95408 8.04448 -0.000325 -0.011396 -0.002504
3.66317 13.30403 7.47752 -0.000639 -0.013170 0.000629
7.18487 2.07095 9.81683 0.002652 -0.003277 0.008088
7.30350 3.44296 10.38207 0.011459 0.003925 0.020112
6.34947 4.25594 9.76242 0.003885 0.005091 0.011610
5.66801 3.45645 8.72323 0.004968 0.000905 -0.003240
6.14256 5.58716 10.10979 -0.000574 0.009369 0.003920
7.00899 6.07182 11.08114 -0.003163 -0.008683 -0.014646
7.98478 5.26746 11.67525 0.006212 -0.010828 0.002753
8.15620 3.92164 11.37104 0.006686 -0.003083 0.006845
8.83706 6.12603 12.52518 0.000218 -0.003133 -0.006227
7.20094 7.46656 11.55877 -0.003849 0.011281 -0.007331
9.26988 8.58002 12.48231 0.007509 0.016184 -0.013714
10.27657 8.52877 0.04900 -0.019325 -0.010892 0.001311
11.27229 9.49509 0.06174 0.009384 0.009140 0.000052
11.24613 10.53665 12.54160 -0.003350 -0.000579 -0.004178
10.21098 10.63182 11.61177 0.004047 0.009469 -0.008578
9.22398 9.65214 11.57604 -0.006865 -0.005196 -0.003690
12.60875 11.97423 0.37875 0.007998 -0.002563 -0.000260
0.47799 12.09703 0.75582 -0.012886 0.002162 0.000359
0.79608 12.49092 2.06130 -0.005332 0.001944 0.010901
13.23558 12.79316 2.95152 0.008328 -0.002325 0.007252
11.90181 12.77608 2.52078 0.015299 0.000477 0.001000
11.58362 12.35302 1.24738 0.011587 0.005584 0.008298
12.57513 12.31256 5.24308 0.003018 0.002399 -0.016531
12.62256 13.03229 6.52054 0.000807 -0.008216 -0.002880
0.20835 0.47878 6.45764 0.003004 0.001426 0.000273
0.69867 0.52590 5.03612 -0.003361 -0.006941 -0.007297
0.62558 1.17018 7.59161 -0.013535 -0.009504 -0.000550
13.32189 0.97052 8.73757 0.005550 0.000443 0.015322
12.15583 0.21071 8.70972 -0.014027 -0.003626 -0.006429
11.79322 12.89628 7.62168 0.004444 0.012972 0.008794
11.45640 0.31989 10.00150 0.003324 -0.000561 0.005354
0.04951 1.49640 10.15257 0.001900 0.020682 -0.005738
11.92465 1.47404 12.16562 0.009288 0.000137 -0.000260
10.57556 1.48248 12.56546 0.002221 0.004039 0.001138
10.21287 1.92401 0.43304 0.005411 -0.002091 -0.011775
11.18533 2.39019 1.31909 -0.007259 0.005993 0.005121
12.53042 2.35682 0.94507 -0.006377 -0.007238 -0.017720
12.90106 1.89005 13.09049 0.001710 0.002668 0.000218
9.78479 3.38772 3.06738 0.013724 -0.009876 -0.021192
8.84466 4.02743 2.25289 -0.008532 0.006737 -0.012411
7.77020 4.70860 2.83031 -0.006115 0.005480 0.001411
7.62569 4.75459 4.21489 -0.013188 0.009935 0.007940
8.56379 4.10137 5.02692 -0.006729 0.007360 -0.006113
9.63247 3.41737 4.46151 0.016503 -0.013027 0.004634
5.38245 5.38296 5.36487 -0.009863 0.008915 0.005027
5.10713 6.52437 6.31243 -0.005281 -0.007038 0.004802
6.21771 7.37712 6.30448 0.000721 -0.005070 0.002457
7.16265 6.88789 5.27868 -0.002307 0.000902 -0.008875
6.36863 8.45311 7.17559 0.000380 -0.002252 -0.008030
5.30207 8.65787 8.03821 -0.005406 -0.009536 -0.006760
4.14688 7.87452 7.99747 -0.000386 -0.007056 -0.005715
4.01621 6.77547 7.14582 0.004747 -0.010656 -0.014464
3.14774 8.49595 8.91126 -0.015534 -0.002634 0.004219
5.10677 9.75497 9.01431 -0.005738 -0.001678 -0.006318
3.04743 10.78613 9.98266 -0.008465 -0.001888 -0.002632
1.68631 10.94681 9.70101 -0.000892 -0.008971 -0.006439
1.02156 12.11941 10.04800 -0.001548 -0.012783 -0.005687
1.72817 13.19480 10.59297 -0.003981 0.005508 0.000835
3.05438 12.99291 10.98854 -0.000983 -0.004399 -0.001994
3.70651 11.79194 10.71051 0.003173 -0.001616 -0.003583
1.49869 3.64663 9.99205 -0.024812 -0.023595 -0.023127
0.09888 3.07063 10.15701 0.008821 0.003697 -0.015791
12.56960 3.59368 9.17259 0.006890 -0.000747 -0.005790
12.96329 4.29664 8.08500 -0.007984 -0.006730 0.012180
0.90045 4.51447 7.79601 -0.012455 -0.020385 0.016449
1.86078 4.17413 8.68551 0.001360 0.008610 -0.008558
11.06908 5.85208 7.88181 0.007439 0.011498 -0.011580
10.86091 6.98354 6.97378 -0.001537 -0.017764 0.003090
11.50393 6.70501 5.75894 0.000141 -0.000587 0.009240
12.29071 5.45939 5.93759 0.012023 -0.004549 -0.011450
11.38083 7.53827 4.65014 0.009181 -0.019873 -0.007028
10.62637 8.68470 4.87405 -0.005145 0.004681 0.003682
10.10475 9.00936 6.12846 0.007444 -0.008060 0.010757
10.18001 8.16543 7.22376 -0.005776 0.010024 0.009892
9.33291 10.26086 6.01453 -0.015732 -0.005929 0.008652
10.09922 9.67865 3.90381 -0.006495 0.012714 -0.005472
8.61738 11.70477 4.14008 0.009000 -0.001407 0.011300
7.81643 11.59250 3.00020 -0.004242 0.009320 0.004115
7.02427 12.66483 2.59028 0.003956 -0.000211 0.001142
7.03823 0.38243 3.33460 -0.016481 0.031657 -0.005046
7.88100 0.50707 4.44461 0.004443 -0.001983 0.006049
8.67223 12.91479 4.84305 -0.021374 0.021049 -0.008920
5.58846 1.74093 1.94022 -0.006629 -0.004088 0.013316
4.40240 2.47210 2.05106 0.016642 -0.001601 -0.014059
3.75154 2.87535 0.88754 -0.004735 0.000139 0.047231
4.26394 2.54353 13.03365 0.000759 -0.000423 0.019362
5.44666 1.81032 12.94778 0.001398 -0.006596 0.009903
6.12905 1.41585 0.69449 0.002750 -0.000457 -0.014016
12.04719 6.86195 10.90711 -0.006727 -0.000317 -0.006156
3.40917 8.47846 1.82652 -0.000051 -0.016932 -0.012034
6.19752 2.15586 8.80093 -0.002874 -0.003761 -0.008521
8.40313 7.46221 12.31018 0.001479 0.009319 0.003434
13.41382 13.00539 4.35006 0.003521 -0.001066 0.000021
12.28195 1.05911 10.84887 0.011256 0.000201 -0.002068
6.69428 5.63576 4.85863 0.019206 -0.003002 -0.009230
3.75057 9.66016 9.45262 -0.004067 0.013253 0.006149
12.03908 5.02154 7.28234 -0.018359 0.008060 0.009936
9.31092 10.58420 4.65503 -0.008736 0.019028 -0.005855
3.78024 11.10750 6.69520 0.005448 0.018879 0.015179
12.15885 4.85212 12.07525 -0.003908 -0.007628 0.007840
12.52807 8.95319 10.00891 -0.001312 -0.003036 -0.004887
3.10200 6.23491 2.45073 0.002032 0.009162 -0.001522
3.33786 10.47053 0.58266 -0.001762 -0.007871 -0.004496
12.27827 11.47785 12.52741 0.008581 0.000675 -0.011077
7.75917 1.05487 10.16796 -0.000915 0.001520 0.006220
4.81682 3.83107 7.92813 -0.005544 0.001445 -0.005024
9.75470 5.77008 13.24679 0.008495 -0.002477 0.002202
6.48794 8.43520 11.34307 0.007041 0.004851 -0.002478
10.93536 2.76940 2.63028 -0.010539 0.002987 0.009581
11.96573 11.27924 5.00139 0.004154 0.004117 0.004690
1.53132 1.25933 4.53516 0.004320 0.001737 0.001865
10.34389 13.33235 10.24747 -0.005859 0.000548 -0.002458
2.26577 3.72872 10.95705 0.031551 0.007469 0.022962
1.23335 1.01538 10.79244 -0.000768 -0.003096 0.002348
4.68235 4.43493 5.07620 0.006563 0.002909 0.001687
8.16131 7.44465 4.84303 -0.007512 -0.005072 0.004590
2.00847 8.09625 9.12302 0.010169 0.001226 -0.003184
5.91829 10.59724 9.34999 0.002989 0.010361 0.006073
6.21750 1.45962 3.14031 0.010971 -0.000254 0.008801
10.51745 5.63995 8.96032 -0.004014 -0.007429 -0.002455
13.03891 4.90125 5.15438 0.001594 -0.005129 0.001982
8.77799 10.87311 6.92432 0.006860 0.000093 -0.010325
10.24351 9.71119 2.69664 0.003139 -0.009447 0.004328
1.34889 9.88648 11.84343 -0.001802 -0.009350 0.000446
1.03830 5.25349 0.48985 -0.006024 -0.014472 0.006792
5.24482 10.34498 2.40029 0.006657 0.003096 -0.001857
5.39569 11.61767 4.52764 0.007930 0.010425 0.006566
2.19933 9.23477 6.16564 -0.002502 0.003320 0.003887
2.06157 7.95018 4.04125 0.006230 0.008348 -0.002831
6.49582 11.56454 6.68268 0.006506 -0.000443 0.001044
7.52438 0.08293 7.68889 0.014884 0.005418 0.005052
3.61926 1.73795 8.46942 0.001863 0.012934 0.006648
2.58529 13.16317 7.47054 0.010027 0.003207 0.002514
5.38520 6.20549 9.63064 0.001853 -0.000223 -0.002966
8.93155 3.31374 11.83893 -0.015735 0.011438 -0.005755
10.29483 7.73009 0.78210 -0.000503 -0.000319 0.005590
12.04824 9.45791 0.82475 -0.001457 -0.001327 0.000936
10.16999 11.47113 10.91969 0.005159 -0.015141 0.008929
8.42043 9.73513 10.84441 0.013532 -0.004915 0.006316
1.27567 11.83419 0.06164 0.001609 -0.002052 -0.006629
1.83785 12.51867 2.38228 -0.000779 -0.001429 0.002047
11.10542 13.07058 3.20347 -0.005424 0.000841 0.000971
10.54484 12.28901 0.92926 -0.015349 -0.002289 -0.011730
1.49199 1.82798 7.56307 0.016288 0.009372 -0.002215
10.92941 12.23010 7.65191 -0.004578 -0.003277 0.000805
9.80838 1.11006 11.88926 -0.003422 -0.000153 -0.003034
9.16598 1.88089 0.73076 -0.009250 0.001052 0.004393
13.29064 2.67171 1.66167 -0.003841 0.004571 0.002967
0.48829 1.85195 12.83505 -0.004599 -0.003291 -0.002025
8.98749 4.06260 1.17599 -0.002774 -0.002440 0.016063
7.05961 5.24128 2.19645 -0.002014 -0.003706 0.001716
8.46339 4.15528 6.11322 -0.004688 -0.000995 0.005360
10.37716 2.91769 5.08360 -0.007371 0.004885 -0.006529
7.24400 9.10197 7.18456 0.002482 0.003596 0.001076
3.11869 6.16049 7.12900 0.010920 0.006057 -0.003445
1.11032 10.14782 9.24065 0.001163 0.004204 0.001966
13.42435 12.14836 9.88095 0.000267 0.000272 0.000910
3.58416 0.32303 11.50486 0.000159 -0.001786 0.003298
4.74352 11.66723 11.00901 0.006202 -0.004245 0.003972
13.24466 3.36944 11.16873 -0.001168 0.004531 0.002475
11.51450 3.42796 9.38379 -0.010089 0.005160 -0.000544
1.16803 4.98074 6.84843 0.010373 0.011654 -0.026978
2.91320 4.38405 8.49867 0.003468 -0.005455 -0.005242
11.81425 7.29382 3.67986 -0.003269 0.001821 -0.004005
9.73004 8.40638 8.18746 0.005041 -0.006945 -0.004618
7.78788 10.65215 2.45166 -0.001378 -0.017341 -0.016173
6.36392 12.55001 1.73186 0.005375 0.005484 0.006299
7.87132 1.44509 4.99681 0.001959 -0.018230 -0.009969
9.30479 13.00718 5.72351 0.007014 -0.003318 0.001631
4.02523 2.72900 3.04190 -0.002462 0.002781 -0.000976
2.83442 3.46066 0.97009 -0.000579 0.003492 -0.005984
5.85543 1.52463 11.97883 0.001244 -0.006063 -0.007977
7.06467 0.86459 0.61188 0.001767 -0.003097 0.003000
11.26410 6.60667 10.29678 0.001734 -0.001028 0.004033
3.73694 2.86154 12.13755 -0.017204 0.007474 -0.029661
-----------------------------------------------------------------------------------
total drift: 0.004586 -0.021714 0.007864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4434123151 eV
energy without entropy= -1428.4902813433 energy(sigma->0) = -1428.45903532
d Force = 0.3095986E-03[ 0.944E-04, 0.525E-03] d Energy = 0.3601052E-03-0.505E-04
d Force = 0.6580938E+00[ 0.659E+00, 0.657E+00] d Ewald = 0.6580939E+00-0.152E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2792306E-03 (-0.4942221E-02)
number of electron 692.0000085 magnetization
augmentation part 29.5146220 magnetization
free energy = -0.142844369256E+04 energy without entropy= -0.142849049103E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.8588398E-04 (-0.1087415E-03)
number of electron 692.0000085 magnetization
augmentation part 29.5147387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9407
0.9407
free energy = -0.142844377844E+04 energy without entropy= -0.142849064641E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.7186267E-05 (-0.2948093E-05)
number of electron 692.0000085 magnetization
augmentation part 29.5147387 magnetization
free energy = -0.142844377126E+04 energy without entropy= -0.142849060541E+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 -57.1047 2 -55.1916 3 -55.2074 4 -57.1220 5 -55.0479
6 -55.2578 7 -55.2732 8 -55.1587 9 -57.1972 10 -57.2196
11 -55.3169 12 -54.3999 13 -54.2803 14 -55.8339 15 -54.3367
16 -54.4520 17 -55.6424 18 -54.2218 19 -54.3180 20 -55.3647
21 -54.3746 22 -54.2100 23 -57.3808 24 -55.4910 25 -55.4857
26 -57.4248 27 -55.3889 28 -55.4963 29 -55.4643 30 -55.3125
31 -57.3602 32 -57.4065 33 -55.2771 34 -54.0778 35 -54.0301
36 -55.3937 37 -53.8473 38 -54.1087 39 -55.5351 40 -54.1033
41 -54.2684 42 -55.2147 43 -54.2281 44 -54.0843 45 -57.2671
46 -55.2963 47 -55.3753 48 -57.2582 49 -55.2419 50 -55.4483
51 -55.2192 52 -55.1664 53 -56.9066 54 -57.4605 55 -55.3346
56 -54.1606 57 -54.2502 58 -55.6589 59 -54.1397 60 -54.2343
61 -55.9366 62 -54.3383 63 -54.5175 64 -55.3621 65 -54.6266
66 -54.4725 67 -57.1768 68 -55.3528 69 -55.3513 70 -57.2382
71 -55.1940 72 -55.2961 73 -55.3418 74 -55.2740 75 -57.2838
76 -57.1322 77 -55.2726 78 -54.1383 79 -54.1884 80 -55.7155
81 -54.0980 82 -54.1518 83 -56.4173 84 -54.9913 85 -54.9814
86 -56.0064 87 -55.1466 88 -54.5894 89 -57.8322 90 -55.5599
91 -55.5648 92 -57.6789 93 -55.3723 94 -55.4003 95 -55.3809
96 -55.3616 97 -57.3053 98 -57.2503 99 -55.3937 100 -54.4948
101 -54.3804 102 -55.8119 103 -54.2641 104 -54.4760 105 -55.4042
106 -53.7320 107 -53.7982 108 -53.5967 109 -53.9267 110 -53.9938
111 -70.2286 112 -70.5688 113 -70.8668 114 -70.8251 115 -70.6435
116 -70.5304 117 -70.5495 118 -70.6543 119 -71.1490 120 -70.7551
121 -77.2317 122 -75.7970 123 -75.7685 124 -75.9008 125 -75.9590
126 -76.8254 127 -76.0540 128 -76.1467 129 -76.1039 130 -76.1129
131 -77.2597 132 -76.0452 133 -75.8953 134 -75.4903 135 -75.7242
136 -77.1659 137 -75.8080 138 -75.9750 139 -75.9729 140 -75.8423
141 -77.0689 142 -76.6584 143 -76.4036 144 -76.0208 145 -75.9414
146 -37.9104 147 -38.0668 148 -37.5877 149 -37.5957 150 -37.7187
151 -37.7315 152 -37.4459 153 -37.4675 154 -37.7173 155 -37.6159
156 -38.3647 157 -38.1692 158 -37.2386 159 -37.3725 160 -36.9258
161 -37.2441 162 -37.2955 163 -37.3823 164 -37.5374 165 -37.3992
166 -38.2523 167 -38.0883 168 -37.1969 169 -37.6752 170 -37.3679
171 -37.3973 172 -37.5731 173 -37.6821 174 -37.9911 175 -37.8291
176 -38.1368 177 -38.2248 178 -37.2378 179 -37.6463 180 -37.3338
181 -37.1648 182 -37.8338 183 -38.0655 184 -38.1461 185 -37.7097
186 -38.2908 187 -38.3241 188 -37.6638 189 -37.6959 190 -37.5512
191 -37.7738 192 -36.8218 193 -36.9929 194 -37.2896 195 -37.5258
196 -39.8128 197 -36.7704
E-fermi : -0.3360 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9487 2.00000
2 -22.6499 2.00000
3 -22.6319 2.00000
4 -22.5840 2.00000
5 -22.5796 2.00000
6 -22.5350 2.00000
7 -22.4981 2.00000
8 -22.4886 2.00000
9 -22.4232 2.00000
10 -22.3963 2.00000
11 -22.3537 2.00000
12 -22.3497 2.00000
13 -22.3113 2.00000
14 -22.2515 2.00000
15 -22.1802 2.00000
16 -22.0584 2.00000
17 -22.0442 2.00000
18 -21.9312 2.00000
19 -21.8821 2.00000
20 -21.8501 2.00000
21 -21.8400 2.00000
22 -21.8123 2.00000
23 -21.7571 2.00000
24 -21.6938 2.00000
25 -21.4599 2.00000
26 -20.2384 2.00000
27 -19.9107 2.00000
28 -19.8474 2.00000
29 -19.8342 2.00000
30 -19.7320 2.00000
31 -19.6938 2.00000
32 -19.6854 2.00000
33 -19.6528 2.00000
34 -19.6125 2.00000
35 -19.3394 2.00000
36 -18.1240 2.00000
37 -18.0578 2.00000
38 -17.9346 2.00000
39 -17.8915 2.00000
40 -17.7053 2.00000
41 -17.2422 2.00000
42 -17.0892 2.00000
43 -17.0733 2.00000
44 -16.9293 2.00000
45 -16.8597 2.00000
46 -16.8030 2.00000
47 -16.7249 2.00000
48 -16.6469 2.00000
49 -16.5496 2.00000
50 -16.3496 2.00000
51 -15.9772 2.00000
52 -15.9101 2.00000
53 -15.8166 2.00000
54 -15.7092 2.00000
55 -15.5774 2.00000
56 -15.3220 2.00000
57 -15.2343 2.00000
58 -15.2071 2.00000
59 -15.0305 2.00000
60 -14.9634 2.00000
61 -14.9477 2.00000
62 -14.7366 2.00000
63 -14.7045 2.00000
64 -14.6773 2.00000
65 -14.3788 2.00000
66 -14.2893 2.00000
67 -14.2468 2.00000
68 -14.1838 2.00000
69 -14.1513 2.00000
70 -14.1310 2.00000
71 -14.0435 2.00000
72 -13.9867 2.00000
73 -13.9435 2.00000
74 -13.9308 2.00000
75 -13.8819 2.00000
76 -13.8222 2.00000
77 -13.6655 2.00000
78 -13.5881 2.00000
79 -13.4459 2.00000
80 -13.3339 2.00000
81 -12.9970 2.00000
82 -12.8753 2.00000
83 -12.8438 2.00000
84 -12.7429 2.00000
85 -12.6141 2.00000
86 -12.5212 2.00000
87 -12.5081 2.00000
88 -12.4560 2.00000
89 -12.4022 2.00000
90 -12.2418 2.00000
91 -12.1314 2.00000
92 -11.9598 2.00000
93 -11.9251 2.00000
94 -11.6960 2.00000
95 -11.6615 2.00000
96 -11.5728 2.00000
97 -11.4180 2.00000
98 -11.4053 2.00000
99 -11.2710 2.00000
100 -11.1670 2.00000
101 -11.1256 2.00000
102 -11.0241 2.00000
103 -10.9957 2.00000
104 -10.9519 2.00000
105 -10.9337 2.00000
106 -10.8517 2.00000
107 -10.7890 2.00000
108 -10.6434 2.00000
109 -10.6081 2.00000
110 -10.5242 2.00000
111 -10.5003 2.00000
112 -10.4836 2.00000
113 -10.3743 2.00000
114 -10.3332 2.00000
115 -10.2915 2.00000
116 -10.2275 2.00000
117 -10.2175 2.00000
118 -10.1584 2.00000
119 -10.1329 2.00000
120 -10.0573 2.00000
121 -10.0057 2.00000
122 -9.9603 2.00000
123 -9.8722 2.00000
124 -9.7508 2.00000
125 -9.6660 2.00000
126 -9.5275 2.00000
127 -9.4229 2.00000
128 -9.3720 2.00000
129 -9.2819 2.00000
130 -9.1717 2.00000
131 -9.1326 2.00000
132 -9.0690 2.00000
133 -9.0576 2.00000
134 -8.9966 2.00000
135 -8.9054 2.00000
136 -8.8113 2.00000
137 -8.7701 2.00000
138 -8.7524 2.00000
139 -8.7401 2.00000
140 -8.6588 2.00000
141 -8.6493 2.00000
142 -8.4241 2.00000
143 -8.3562 2.00000
144 -8.3048 2.00000
145 -8.2363 2.00000
146 -8.0958 2.00000
147 -8.0623 2.00000
148 -8.0352 2.00000
149 -7.9678 2.00000
150 -7.8622 2.00000
151 -7.8178 2.00000
152 -7.8010 2.00000
153 -7.7505 2.00000
154 -7.7369 2.00000
155 -7.6707 2.00000
156 -7.6270 2.00000
157 -7.5837 2.00000
158 -7.5269 2.00000
159 -7.4832 2.00000
160 -7.3800 2.00000
161 -7.3434 2.00000
162 -7.2997 2.00000
163 -7.2543 2.00000
164 -7.1692 2.00000
165 -7.1496 2.00000
166 -7.1125 2.00000
167 -7.0951 2.00000
168 -7.0765 2.00000
169 -7.0700 2.00000
170 -7.0576 2.00000
171 -7.0058 2.00000
172 -6.9828 2.00000
173 -6.9711 2.00000
174 -6.9602 2.00000
175 -6.9197 2.00000
176 -6.8879 2.00000
177 -6.8679 2.00000
178 -6.8469 2.00000
179 -6.8096 2.00000
180 -6.7745 2.00000
181 -6.7660 2.00000
182 -6.7485 2.00000
183 -6.6999 2.00000
184 -6.6914 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 904.81754 904.81754 904.81754
Ewald -3848.19749 -19.54116 -3010.70337 -195.17205 2221.03003 1111.67719
Hartree 5958.54410 9574.63443 6490.02933 -325.83008 1129.87962 206.49075
E(xc) -2772.79575 -2774.80486 -2772.46038 1.04228 5.72908 4.85865
Local -10748.41791-18288.49966-12175.20176 549.12701 -3281.03605 -1238.44965
n-local -1260.19101 -1258.90399 -1258.33093 -8.21553 -0.03571 -5.05175
augment 137.01826 139.37016 140.75160 -0.40085 2.32821 0.19142
Kinetic 11610.35394 11708.80103 11664.01973 -19.20701 -79.11583 -75.47985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8683244 -14.1265083 -17.0782287 1.3437753 -1.2206483 4.2367600
in kB -12.4292966 -9.3056785 -11.2500912 0.8851969 -0.8040884 2.7909180
external PRESSURE = -10.9950221 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.554E+02 0.317E+02 0.180E+02 -.603E+02 -.350E+02 -.181E+02 0.487E+01 0.336E+01 0.957E-01 -.155E-03 -.178E-03 0.192E-03
0.415E+02 0.308E+02 0.392E+02 -.447E+02 -.352E+02 -.417E+02 0.323E+01 0.443E+01 0.245E+01 0.326E-03 -.531E-03 -.342E-03
0.476E+02 0.296E+02 0.123E+02 -.535E+02 -.296E+02 -.132E+02 0.589E+01 0.192E-02 0.868E+00 -.783E-04 -.152E-03 -.322E-03
-.456E+02 -.329E+02 -.473E+02 0.484E+02 0.371E+02 0.501E+02 -.282E+01 -.426E+01 -.279E+01 0.290E-03 0.584E-04 -.290E-03
-.682E+02 -.674E+01 -.523E+02 0.739E+02 0.603E+01 0.539E+02 -.575E+01 0.699E+00 -.159E+01 0.848E-04 0.454E-03 -.477E-03
0.569E+01 -.262E+02 -.577E+02 -.736E+01 0.278E+02 0.629E+02 0.168E+01 -.165E+01 -.519E+01 -.241E-03 -.339E-03 -.523E-03
0.731E+02 0.116E+02 -.553E+00 -.788E+02 -.124E+02 0.172E+01 0.573E+01 0.798E+00 -.117E+01 0.301E-03 -.236E-03 0.117E-04
-.336E+02 -.264E+02 0.656E+02 0.352E+02 0.289E+02 -.708E+02 -.150E+01 -.242E+01 0.520E+01 -.150E-03 0.376E-03 0.684E-03
-.411E+02 -.180E+02 0.148E+02 0.468E+02 0.191E+02 -.158E+02 -.576E+01 -.108E+01 0.103E+01 -.292E-03 0.540E-03 0.217E-03
-.405E+02 0.210E+02 0.631E+02 0.428E+02 -.223E+02 -.684E+02 -.233E+01 0.133E+01 0.526E+01 0.469E-03 0.110E-03 0.320E-03
0.243E+02 -.175E+02 -.564E+02 -.267E+02 0.189E+02 0.617E+02 0.240E+01 -.136E+01 -.523E+01 0.199E-03 0.418E-03 -.773E-04
0.228E+02 0.496E+02 0.548E+02 -.229E+02 -.547E+02 -.578E+02 0.916E-01 0.505E+01 0.298E+01 0.417E-04 0.273E-03 0.178E-03
0.381E+02 0.216E+02 0.610E+02 -.417E+02 -.222E+02 -.656E+02 0.355E+01 0.628E+00 0.461E+01 0.382E-04 -.206E-04 0.181E-04
-.455E+00 -.456E+02 -.372E+02 0.373E+00 0.506E+02 0.401E+02 0.842E-01 -.507E+01 -.294E+01 -.306E-03 0.299E-03 -.339E-03
-.278E+02 -.333E+02 -.466E+02 0.312E+02 0.337E+02 0.513E+02 -.335E+01 -.484E+00 -.476E+01 0.154E-03 -.394E-03 -.110E-03
0.375E+02 -.157E+02 -.441E+02 -.395E+02 0.171E+02 0.495E+02 0.203E+01 -.141E+01 -.535E+01 -.290E-03 -.618E-03 -.142E-03
0.438E+02 -.293E+02 -.178E+02 -.487E+02 0.324E+02 0.183E+02 0.482E+01 -.311E+01 -.460E+00 0.135E-03 -.260E-03 -.359E-03
-.140E+02 0.264E+02 0.247E+02 0.162E+02 -.279E+02 -.298E+02 -.217E+01 0.156E+01 0.508E+01 0.231E-03 0.512E-03 0.379E-03
-.399E+02 0.362E+02 0.208E+02 0.448E+02 -.392E+02 -.213E+02 -.494E+01 0.293E+01 0.502E+00 -.137E-03 0.148E-03 0.233E-03
0.562E+02 0.288E+01 0.316E+02 -.618E+02 -.474E+01 -.359E+02 0.558E+01 0.186E+01 0.432E+01 0.560E-04 0.433E-03 -.470E-03
0.953E+01 -.178E+02 0.174E+02 -.125E+02 0.196E+02 -.223E+02 0.295E+01 -.180E+01 0.485E+01 0.114E-02 -.157E-03 0.713E-03
-----------------------------------------------------------------------------------------------
0.912E+01 0.619E+01 0.601E+02 -.313E-12 -.568E-13 0.103E-11 -.912E+01 -.622E+01 -.600E+02 -.841E-02 0.481E-02 -.123E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58655 5.97157 11.82573 0.003014 -0.007227 0.004115
0.28726 6.66787 12.41631 0.006175 -0.005897 0.007722
0.37727 7.93851 11.83056 0.002896 0.000259 -0.000204
12.76654 8.05231 10.80138 0.001985 0.004400 0.003715
1.30674 8.88040 12.25589 0.006183 0.002580 0.003218
2.12559 8.46667 13.29979 -0.001659 0.010857 0.003328
2.04948 7.18647 0.46412 0.002928 0.005733 0.002909
1.13386 6.23600 0.02878 0.000281 0.001977 0.011464
2.90444 7.16008 1.67840 -0.011008 0.005589 0.003355
3.02697 9.29872 0.72901 -0.000681 -0.006880 0.008544
3.66538 9.06236 3.09792 -0.014874 -0.009464 -0.005193
4.60307 10.08303 3.23865 -0.006233 -0.006397 -0.004868
4.68333 10.80106 4.43264 0.004406 -0.000398 0.000619
3.82090 10.47632 5.47767 -0.002120 0.011127 -0.002030
2.88461 9.44325 5.34355 0.005317 0.003411 0.001366
2.80748 8.73636 4.15797 -0.004889 0.005339 -0.000707
4.46751 12.27864 6.99385 -0.005665 -0.008956 -0.008954
5.85600 12.37410 7.02622 -0.005142 0.003186 0.005445
6.44123 0.03123 7.59870 0.002380 0.005317 0.002503
5.63438 1.04371 8.11988 -0.003365 0.003185 0.006700
4.24140 0.95401 8.04469 -0.002355 -0.005489 0.001943
3.66324 13.30399 7.47770 0.005066 -0.008820 0.000716
7.18487 2.07094 9.81729 0.000414 0.004155 0.008890
7.30358 3.44314 10.38254 0.004913 0.000064 0.013402
6.34960 4.25610 9.76264 0.004600 0.000320 0.010020
5.66823 3.45643 8.72332 0.003934 0.004986 -0.002462
6.14269 5.58740 10.10982 -0.002086 0.005174 0.000474
7.00905 6.07198 11.08109 0.001112 -0.004429 -0.009604
7.98476 5.26754 11.67545 0.005414 -0.001599 0.004316
8.15619 3.92179 11.37152 0.000823 -0.001805 0.003421
8.83706 6.12628 12.52526 0.005861 -0.002972 -0.000582
7.20102 7.46687 11.55864 0.002437 0.004253 -0.005244
9.27014 8.58041 12.48204 0.006149 0.007737 -0.008793
10.27654 8.52906 0.04898 -0.011594 -0.003957 0.002063
11.27249 9.49540 0.06168 0.002622 0.002940 0.000772
11.24637 10.53676 12.54139 0.000979 0.000569 -0.004561
10.21152 10.63189 11.61134 0.000316 0.001636 -0.005471
9.22439 9.65218 11.57566 0.000551 0.001549 -0.005425
12.60906 11.97424 0.37860 0.004856 -0.000511 0.002133
0.47818 12.09703 0.75582 -0.006223 -0.000818 -0.004279
0.79628 12.49078 2.06133 -0.003152 0.001356 0.008588
13.23582 12.79301 2.95142 0.008474 -0.001011 0.010863
11.90214 12.77607 2.52069 0.010401 0.001167 0.000420
11.58394 12.35317 1.24729 0.004879 0.004142 0.002291
12.57524 12.31254 5.24292 0.004349 0.005543 -0.012097
12.62267 13.03228 6.52042 0.001897 -0.005450 -0.001885
0.20849 0.47876 6.45759 0.000974 -0.002613 -0.003710
0.69887 0.52574 5.03600 -0.001729 -0.004577 -0.004857
0.62562 1.17008 7.59156 -0.003721 -0.001942 0.000424
13.32199 0.97059 8.73755 0.002835 -0.000920 0.011920
12.15577 0.21091 8.70953 -0.009135 0.000939 -0.001043
11.79329 12.89657 7.62159 -0.002183 0.005272 0.002771
11.45642 0.32002 10.00129 -0.001276 0.000886 0.011354
0.04963 1.49657 10.15238 0.000556 0.016884 -0.001085
11.92467 1.47412 12.16562 0.008915 -0.001524 -0.005600
10.57558 1.48247 12.56533 0.003062 0.003365 0.000442
10.21286 1.92387 0.43285 -0.003456 0.000001 -0.004533
11.18508 2.39016 1.31914 -0.001463 0.002450 -0.005169
12.53024 2.35668 0.94489 -0.004792 -0.002018 -0.006795
12.90106 1.89005 13.09040 -0.000284 0.002797 0.001713
9.78470 3.38763 3.06711 0.007096 -0.006545 -0.013005
8.84451 4.02751 2.25270 -0.008450 0.004938 -0.002668
7.77007 4.70872 2.83015 -0.003135 0.002983 0.005156
7.62548 4.75468 4.21482 -0.007872 0.006930 0.001977
8.56369 4.10140 5.02671 -0.002708 0.004268 -0.001546
9.63253 3.41725 4.46136 0.005252 -0.006417 -0.000842
5.38220 5.38306 5.36475 -0.009116 0.002914 0.001414
5.10683 6.52434 6.31235 -0.000731 -0.006389 0.001518
6.21747 7.37710 6.30442 -0.000180 -0.005996 0.000132
7.16239 6.88793 5.27856 -0.003189 0.000010 -0.007397
6.36841 8.45311 7.17542 -0.000891 -0.001018 -0.005894
5.30178 8.65777 8.03811 -0.004917 -0.006300 -0.005385
4.14662 7.87442 7.99738 -0.002482 -0.006052 -0.004782
4.01595 6.77536 7.14563 0.005595 -0.004806 -0.010672
3.14739 8.49586 8.91133 -0.000560 0.001017 -0.000059
5.10647 9.75490 9.01429 0.000697 0.006551 -0.002521
3.04715 10.78603 9.98279 -0.004763 0.000584 -0.000667
1.68609 10.94678 9.70101 0.000458 -0.003886 -0.003266
1.02141 12.11939 10.04793 0.000926 -0.007344 -0.003312
1.72808 13.19485 10.59302 -0.004987 0.000360 -0.001351
3.05425 12.99281 10.98870 -0.000784 -0.004351 -0.000458
3.70634 11.79177 10.71071 0.001378 -0.001613 -0.002938
1.49857 3.64648 9.99145 0.007314 -0.017432 0.009168
0.09906 3.07077 10.15672 0.004277 0.003274 -0.007844
12.56969 3.59376 9.17244 0.000230 -0.005460 0.001422
12.96328 4.29654 8.08492 -0.012004 -0.002289 0.005822
0.90029 4.51409 7.79584 -0.005054 -0.009987 -0.005000
1.86079 4.17390 8.68513 0.006648 0.005912 -0.009336
11.06901 5.85205 7.88159 0.004835 0.002690 0.000172
10.86071 6.98331 6.97368 -0.004963 -0.009930 0.004503
11.50371 6.70493 5.75894 0.003331 -0.003264 0.000772
12.29057 5.45930 5.93728 0.007086 -0.003640 -0.001647
11.38070 7.53806 4.65001 0.001528 -0.010316 -0.003918
10.62620 8.68469 4.87403 -0.002635 0.000860 0.002507
10.10469 9.00926 6.12851 0.004419 -0.004582 0.007411
10.17983 8.16530 7.22379 -0.002823 0.006028 0.004221
9.33275 10.26087 6.01452 -0.010144 -0.012871 0.007939
10.09905 9.67890 3.90382 -0.002675 0.005741 -0.003855
8.61750 11.70478 4.14032 -0.001337 0.008132 0.003039
7.81639 11.59265 3.00038 -0.000447 0.000498 0.002999
7.02431 12.66493 2.59044 0.004896 0.005999 0.004835
7.03832 0.38271 3.33475 -0.013732 0.022388 -0.006466
7.88110 0.50717 4.44486 -0.002737 0.000892 -0.002415
8.67211 12.91503 4.84309 -0.008749 0.008483 0.001566
5.58848 1.74099 1.94029 0.004595 -0.008925 0.011332
4.40269 2.47228 2.05104 0.014081 -0.000552 0.006298
3.75152 2.87544 0.88817 -0.006301 0.002164 0.021957
4.26374 2.54338 13.03402 -0.006555 0.002883 0.015173
5.44645 1.81010 12.94804 -0.000325 -0.005334 0.001037
6.12908 1.41578 0.69450 -0.000776 0.000003 -0.006463
12.04709 6.86160 10.90725 -0.000440 -0.002727 0.000638
3.40913 8.47826 1.82659 0.000297 -0.014825 -0.008122
6.19761 2.15585 8.80119 -0.000052 0.000807 -0.003578
8.40328 7.46255 12.31015 -0.000845 0.005639 0.000578
13.41398 13.00526 4.34996 0.005978 0.000191 0.000835
12.28207 1.05921 10.84888 0.008289 -0.001825 -0.009098
6.69422 5.63584 4.85842 0.009181 -0.002202 -0.004357
3.75030 9.66017 9.45278 -0.001820 0.006572 0.001932
12.03894 5.02141 7.28228 -0.014583 0.008871 0.003483
9.31078 10.58435 4.65507 -0.004674 0.014584 -0.003107
3.78041 11.10784 6.69520 -0.000420 0.009172 0.012098
12.15872 4.85179 12.07564 -0.002972 -0.002641 0.006492
12.52817 8.95271 10.00888 -0.001039 -0.002312 -0.006154
3.10184 6.23495 2.45106 0.002062 0.001872 0.004572
3.33792 10.47018 0.58245 -0.000885 -0.006810 -0.004851
12.27861 11.47792 12.52725 0.008066 0.000397 -0.009807
7.75909 1.05498 10.16860 -0.000489 -0.002173 0.006867
4.81713 3.83109 7.92804 -0.003007 0.000865 -0.003798
9.75471 5.77039 13.24711 0.001343 -0.000857 -0.003033
6.48818 8.43549 11.34296 0.003579 0.008793 -0.004426
10.93506 2.76928 2.63016 -0.005528 0.000978 0.009505
11.96579 11.27929 5.00137 0.001755 -0.000088 0.002755
1.53163 1.25917 4.53516 0.003081 -0.001112 0.002215
10.34379 13.33252 10.24728 -0.000863 0.002756 -0.004092
2.26629 3.72890 10.95676 0.005094 0.002845 -0.006025
1.23334 1.01542 10.79241 0.000076 -0.001238 0.001827
4.68218 4.43493 5.07598 0.009055 0.008068 0.002508
8.16104 7.44470 4.84301 -0.003855 -0.001393 0.002387
2.00837 8.09613 9.12304 -0.000782 -0.001931 -0.000409
5.91810 10.59732 9.35002 -0.004148 0.002338 0.002085
6.21787 1.45975 3.14032 0.004597 0.005710 0.005375
10.51738 5.63973 8.96022 -0.001953 -0.004382 -0.008268
13.03860 4.90116 5.15407 0.004059 -0.007868 -0.001930
8.77798 10.87300 6.92432 0.002709 0.004458 -0.005592
10.24353 9.71133 2.69667 0.002139 -0.007363 0.003405
1.34892 9.88607 11.84330 -0.000984 -0.011168 0.002013
1.03809 5.25322 0.49047 -0.004964 -0.007870 0.004349
5.24502 10.34490 2.40038 0.003827 0.000945 0.000358
5.39596 11.61778 4.52765 0.004737 0.006297 0.005858
2.19915 9.23522 6.16564 0.000475 0.004357 0.000788
2.06139 7.95052 4.04129 0.002401 0.004956 -0.002590
6.49596 11.56464 6.68276 0.004128 0.001668 0.002369
7.52463 0.08288 7.68922 0.011411 0.004970 0.004610
3.61941 1.73806 8.46975 0.003981 0.008548 0.004474
2.58551 13.16333 7.47056 0.004740 0.002229 0.002893
5.38540 6.20559 9.63045 0.001598 0.000733 -0.002979
8.93127 3.31405 11.83943 -0.009640 0.006581 -0.001819
10.29476 7.73057 0.78229 -0.001612 -0.000459 0.004930
12.04822 9.45832 0.82492 -0.001325 -0.001186 0.000504
10.17067 11.47101 10.91930 0.005089 -0.011167 0.005020
8.42113 9.73510 10.84392 0.009940 -0.004899 0.003119
1.27598 11.83402 0.06162 -0.001678 -0.000534 -0.003367
1.83804 12.51845 2.38226 -0.000688 -0.001516 0.002341
11.10563 13.07059 3.20330 -0.004284 0.000738 0.001113
10.54493 12.28907 0.92900 -0.007583 -0.001183 -0.008698
1.49227 1.82798 7.56293 0.009895 0.004274 -0.001568
10.92930 12.23034 7.65174 -0.000630 0.000118 0.001071
9.80842 1.10998 11.88918 -0.003454 -0.000158 -0.003785
9.16578 1.88073 0.73062 -0.003588 0.000907 0.002132
13.29051 2.67168 1.66168 -0.007314 0.002715 -0.000801
0.48824 1.85192 12.83504 -0.002541 -0.003156 -0.002481
8.98735 4.06259 1.17607 -0.002238 -0.001719 0.007624
7.05960 5.24139 2.19633 -0.003924 -0.002207 0.000054
8.46333 4.15526 6.11318 -0.004346 -0.001016 0.000789
10.37711 2.91765 5.08341 -0.004483 0.002911 -0.004227
7.24375 9.10204 7.18444 0.001937 0.003093 0.000728
3.11849 6.16057 7.12882 0.007101 0.002980 -0.003824
1.11011 10.14797 9.24070 -0.001415 -0.000032 -0.000417
13.42425 12.14856 9.88079 -0.000224 -0.000282 0.000734
3.58407 0.32289 11.50508 -0.000191 -0.002293 0.003114
4.74334 11.66701 11.00941 0.004738 -0.004616 0.003203
13.24489 3.36962 11.16868 0.000796 0.003180 -0.002692
11.51450 3.42810 9.38387 -0.006174 0.005613 -0.001367
1.16807 4.98040 6.84772 0.005403 0.004307 -0.012339
2.91335 4.38363 8.49798 -0.001657 -0.006706 -0.003614
11.81388 7.29386 3.67963 -0.001735 -0.000136 -0.004690
9.72988 8.40615 8.18735 0.003209 -0.006049 -0.000437
7.78785 10.65210 2.45168 -0.001410 -0.010650 -0.012168
6.36396 12.55022 1.73208 0.004235 0.004808 0.004625
7.87150 1.44503 4.99693 0.002080 -0.012964 -0.006538
9.30493 13.00713 5.72363 0.002964 -0.002045 -0.002752
4.02560 2.72935 3.04194 -0.000684 0.001963 -0.001871
2.83443 3.46087 0.97035 0.000456 0.002783 -0.003325
5.85509 1.52434 11.97891 -0.000525 -0.005155 -0.004724
7.06457 0.86450 0.61183 0.004422 -0.004461 0.002954
11.26426 6.60618 10.29691 -0.003220 -0.001918 -0.000060
3.73644 2.86134 12.13761 -0.011549 0.004027 -0.018993
-----------------------------------------------------------------------------------
total drift: -0.006117 -0.023298 0.005123
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4437712586 eV
energy without entropy= -1428.4906054083 energy(sigma->0) = -1428.45938264
d Force = 0.3563183E-03[ 0.266E-03, 0.447E-03] d Energy = 0.3589435E-03-0.263E-05
d Force = 0.3632660E+00[ 0.363E+00, 0.363E+00] d Ewald = 0.3632658E+00 0.216E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000359 1 .order -0.000356 -0.000447 -0.000266
(g-gl).g = 0.147E-02 g.g = 0.207E-02 gl.gl = 0.334E-02
g(Force) = 0.207E-02 g(Stress)= 0.000E+00 ortho = 0.356E-03
gamma = 0.44049
trial = 0.20075
opt step = 0.49559 (harmonic = 0.49559) maximal distance =0.00173433
next E = -1428.443964 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1077180E-04 (-0.1054386E-01)
number of electron 692.0000085 magnetization
augmentation part 29.5144834 magnetization
free energy = -0.142844378922E+04 energy without entropy= -0.142849055404E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1677154E-03 (-0.2231050E-03)
number of electron 692.0000085 magnetization
augmentation part 29.5146955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9813
0.9813
free energy = -0.142844395693E+04 energy without entropy= -0.142849081315E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1472516E-04 (-0.7022263E-05)
number of electron 692.0000085 magnetization
augmentation part 29.5145974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
0.9437 1.9942
free energy = -0.142844394221E+04 energy without entropy= -0.142849075616E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.6606715E-06 (-0.3543708E-05)
number of electron 692.0000085 magnetization
augmentation part 29.5145974 magnetization
free energy = -0.142844394155E+04 energy without entropy= -0.142849076110E+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 -57.1048 2 -55.1918 3 -55.2079 4 -57.1228 5 -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 904.81754 904.81754 904.81754
Ewald -3849.08867 -20.54287 -3009.34341 -195.37103 2220.44150 1111.87881
Hartree 5957.99451 9573.83160 6490.85686 -325.91125 1129.63048 206.61412
E(xc) -2772.78967 -2774.79924 -2772.45056 1.04217 5.72787 4.85885
Local -10747.03370-18286.69866-12177.36906 549.35166 -3280.26821 -1238.75396
n-local -1260.16532 -1258.89201 -1258.31197 -8.21746 -0.03387 -5.04155
augment 137.01917 139.36885 140.75084 -0.40083 2.32923 0.18903
Kinetic 11610.31943 11708.78542 11663.94610 -19.19468 -79.09849 -75.53502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9266901 -14.1293766 -17.1036566 1.2985864 -1.2714856 4.2102810
in kB -12.4677443 -9.3075680 -11.2668415 0.8554292 -0.8375768 2.7734753
external PRESSURE = -11.0140513 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.652E+02 0.129E+02 -.856E+01 -.708E+02 -.131E+02 0.101E+02 0.556E+01 0.258E+00 -.157E+01 0.384E-03 0.140E-03 -.907E-04
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-----------------------------------------------------------------------------------------------
0.913E+01 0.619E+01 0.600E+02 -.107E-12 -.119E-11 0.501E-12 -.910E+01 -.616E+01 -.600E+02 -.230E-01 -.491E-01 -.444E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58633 5.97107 11.82609 0.006777 -0.005614 0.006799
0.28721 6.66743 12.41676 0.001335 -0.005858 0.003093
0.37723 7.93794 11.83068 0.010468 0.002762 0.006058
12.76655 8.05169 10.80154 0.000736 0.007651 -0.000316
1.30697 8.87981 12.25610 -0.005926 0.007299 -0.009844
2.12569 8.46641 13.29997 -0.002718 0.002131 0.003509
2.04956 7.18629 0.46447 -0.004239 -0.001632 0.000544
1.13378 6.23579 0.02941 -0.000444 -0.006078 0.011867
2.90418 7.15977 1.67886 -0.009279 0.021983 -0.008099
3.02686 9.29825 0.72895 0.007028 0.001605 0.013639
3.66514 9.06235 3.09810 -0.012869 -0.011746 -0.015292
4.60299 10.08277 3.23870 0.001195 0.004872 0.000394
4.68346 10.80113 4.43276 0.009034 0.000215 -0.009049
3.82091 10.47668 5.47769 0.001644 0.012541 -0.001399
2.88463 9.44374 5.34346 -0.005743 -0.002553 0.009663
2.80715 8.73660 4.15801 0.001639 0.012011 0.004082
4.46755 12.27873 6.99386 0.000275 -0.000265 -0.004287
5.85599 12.37419 7.02656 0.004928 0.003240 0.002406
6.44146 0.03128 7.59907 0.000749 0.008037 0.005272
5.63460 1.04390 8.12050 -0.006300 -0.012217 -0.003440
4.24159 0.95391 8.04499 -0.005180 0.003897 0.007304
3.66335 13.30394 7.47798 0.012563 -0.001826 0.000488
7.18488 2.07093 9.81796 -0.001578 0.016439 0.009330
7.30371 3.44339 10.38322 -0.003641 -0.006191 0.003146
6.34979 4.25633 9.76297 0.005061 -0.006571 0.007046
5.66854 3.45641 8.72346 0.001495 0.011582 -0.002126
6.14289 5.58775 10.10987 -0.005421 -0.000936 -0.004205
7.00914 6.07222 11.08103 0.007743 0.000303 -0.000803
7.98473 5.26765 11.67575 0.004099 0.013984 0.005958
8.15617 3.92201 11.37224 -0.005794 0.000830 -0.003516
8.83707 6.12664 12.52539 0.015161 -0.001869 0.008287
7.20115 7.46733 11.55847 0.012471 -0.007450 -0.001426
9.27052 8.58098 12.48166 0.002103 -0.005821 -0.001591
10.27650 8.52948 0.04894 0.000775 0.006629 0.002902
11.27278 9.49584 0.06159 -0.008397 -0.008037 0.002751
11.24673 10.53692 12.54107 0.009292 0.004419 -0.002698
10.21232 10.63201 11.61071 -0.008733 -0.009850 0.000501
9.22498 9.65224 11.57511 0.009445 0.014128 -0.006356
12.60950 11.97427 0.37838 -0.000716 0.001089 0.004300
0.47846 12.09703 0.75582 0.003822 -0.004297 -0.010745
0.79657 12.49057 2.06137 0.000963 0.000945 0.004173
13.23617 12.79279 2.95128 0.008364 0.001465 0.017198
11.90263 12.77606 2.52057 0.001160 0.002062 -0.000460
11.58441 12.35337 1.24714 -0.006920 0.000949 -0.006267
12.57541 12.31250 5.24270 0.006091 0.010912 -0.007510
12.62283 13.03226 6.52024 0.002998 -0.001778 -0.000502
0.20870 0.47873 6.45752 -0.001464 -0.007773 -0.010479
0.69916 0.52551 5.03581 -0.000146 -0.001442 -0.001328
0.62567 1.16994 7.59148 0.010866 0.010012 0.001413
13.32214 0.97068 8.73751 -0.000214 -0.002699 0.007149
12.15568 0.21120 8.70925 -0.001964 0.006598 0.007734
11.79340 12.89698 7.62146 -0.012820 -0.008609 -0.006216
11.45644 0.32020 10.00097 -0.007481 0.002611 0.020966
0.04980 1.49682 10.15211 -0.001455 0.010092 0.006017
11.92471 1.47423 12.16561 0.008625 -0.004632 -0.014236
10.57560 1.48246 12.56515 0.003758 0.002116 -0.000706
10.21284 1.92367 0.43259 -0.017140 0.003085 0.006322
11.18471 2.39012 1.31922 0.008286 -0.002692 -0.020938
12.52997 2.35646 0.94462 -0.001934 0.005653 0.010321
12.90106 1.89005 13.09026 -0.002429 0.003113 0.004609
9.78458 3.38751 3.06671 -0.002665 -0.000413 -0.000634
8.84429 4.02764 2.25243 -0.007535 0.001915 0.012722
7.76988 4.70890 2.82992 0.001220 -0.001265 0.011712
7.62518 4.75481 4.21472 0.000506 0.002322 -0.006740
8.56354 4.10146 5.02641 0.003926 -0.000337 0.005141
9.63262 3.41709 4.46115 -0.011923 0.004318 -0.008503
5.38183 5.38321 5.36457 -0.007297 -0.005892 -0.003018
5.10639 6.52428 6.31224 0.007505 -0.006010 -0.002665
6.21712 7.37708 6.30434 -0.001590 -0.008919 -0.002725
7.16199 6.88799 5.27838 -0.003173 -0.001530 -0.005834
6.36807 8.45310 7.17518 -0.002394 0.000766 -0.000696
5.30137 8.65761 8.03796 -0.004112 -0.001679 -0.002761
4.14624 7.87428 7.99723 -0.004547 -0.005058 -0.002923
4.01558 6.77520 7.14535 0.006252 0.003211 -0.003542
3.14688 8.49572 8.91145 0.025154 0.007576 -0.006901
5.10604 9.75480 9.01427 0.011730 0.020403 0.004198
3.04673 10.78588 9.98298 0.000909 0.004635 0.001891
1.68576 10.94672 9.70102 0.003413 0.001819 0.000191
1.02120 12.11936 10.04783 0.004861 0.001342 0.000666
1.72797 13.19492 10.59309 -0.006652 -0.007677 -0.005157
3.05406 12.99265 10.98895 0.000013 -0.003510 -0.000936
3.70610 11.79153 10.71102 -0.000889 -0.001161 -0.003709
1.49838 3.64624 9.99058 0.057461 -0.007773 0.060056
0.09934 3.07098 10.15629 -0.003476 0.002173 0.005961
12.56982 3.59389 9.17223 -0.010529 -0.013157 0.012842
12.96327 4.29639 8.08480 -0.018176 0.005227 -0.004021
0.90006 4.51354 7.79559 0.006277 0.007939 -0.037803
1.86079 4.17356 8.68458 0.014247 0.005185 -0.010939
11.06892 5.85201 7.88127 0.000874 -0.010024 0.018324
10.86042 6.98297 6.97354 -0.009047 0.003140 0.007310
11.50340 6.70483 5.75893 0.009410 -0.006246 -0.011437
12.29037 5.45916 5.93682 -0.001101 -0.000723 0.014063
11.38052 7.53775 4.64983 -0.008769 0.005600 0.001870
10.62594 8.68468 4.87399 0.001951 -0.004727 0.000745
10.10460 9.00910 6.12858 0.000729 0.000840 0.002841
10.17957 8.16509 7.22384 0.002488 0.000875 -0.004593
9.33252 10.26090 6.01451 -0.000313 -0.024006 0.006173
10.09880 9.67927 3.90383 0.002979 -0.004324 -0.001507
8.61766 11.70481 4.14068 -0.017239 0.023621 -0.011033
7.81634 11.59287 3.00064 0.005032 -0.013721 0.002104
7.02436 12.66508 2.59068 0.005080 0.016475 0.010022
7.03845 0.38311 3.33497 -0.007717 0.006166 -0.008103
7.88125 0.50731 4.44524 -0.013992 0.006353 -0.016301
8.67194 12.91538 4.84315 0.011923 -0.012525 0.016683
5.58852 1.74108 1.94038 0.020311 -0.016309 0.006289
4.40311 2.47255 2.05101 0.010863 -0.001711 0.038599
3.75149 2.87556 0.88910 -0.009916 0.005044 -0.016554
4.26343 2.54317 13.03458 -0.016818 0.009549 0.007568
5.44613 1.80978 12.94844 -0.003741 -0.001158 -0.013886
6.12913 1.41568 0.69451 -0.005666 0.001390 0.006126
12.04694 6.86110 10.90745 0.009685 -0.003448 0.009870
3.40908 8.47796 1.82668 0.000602 -0.010576 -0.002516
6.19774 2.15583 8.80156 0.004661 0.008492 0.003399
8.40349 7.46303 12.31011 -0.003259 0.001590 -0.003239
13.41420 13.00508 4.34981 0.008410 0.002387 0.001265
12.28225 1.05936 10.84889 0.002943 -0.005124 -0.020075
6.69413 5.63597 4.85812 -0.004783 -0.001288 0.003631
3.74990 9.66019 9.45301 0.002169 -0.003079 -0.005244
12.03874 5.02122 7.28220 -0.008866 0.011016 -0.005860
9.31057 10.58457 4.65512 0.002303 0.006787 0.001180
3.78066 11.10834 6.69521 -0.009659 -0.005968 0.007560
12.15852 4.85131 12.07621 -0.003229 -0.001751 0.003203
12.52830 8.95201 10.00884 -0.000031 -0.004163 -0.001582
3.10159 6.23501 2.45155 0.004940 -0.016088 0.016207
3.33801 10.46966 0.58214 -0.002235 -0.008418 -0.002696
12.27911 11.47802 12.52701 0.007131 0.000733 -0.009192
7.75896 1.05513 10.16955 0.002845 -0.009639 0.006099
4.81759 3.83113 7.92790 0.002005 -0.001999 0.002319
9.75473 5.77084 13.24758 -0.008953 0.001153 -0.012966
6.48854 8.43591 11.34280 -0.005080 0.016974 -0.006876
10.93462 2.76911 2.62997 0.002032 -0.001263 0.008808
11.96588 11.27936 5.00134 -0.002118 -0.006419 -0.000013
1.53208 1.25893 4.53516 -0.000471 -0.002336 0.001641
10.34365 13.33276 10.24700 0.009482 0.005696 -0.006068
2.26705 3.72917 10.95633 -0.037029 -0.003583 -0.053785
1.23333 1.01547 10.79236 0.000617 0.002191 0.001242
4.68193 4.43494 5.07567 0.012837 0.013461 0.005157
8.16063 7.44477 4.84299 0.001727 0.002350 0.001000
2.00822 8.09596 9.12307 -0.024386 -0.008590 0.004636
5.91781 10.59744 9.35008 -0.018174 -0.015236 -0.005833
6.21842 1.45995 3.14034 -0.006572 0.017828 0.003805
10.51728 5.63940 8.96007 0.002965 0.001275 -0.017796
13.03815 4.90104 5.15363 0.011586 -0.011912 -0.008465
8.77796 10.87283 6.92432 -0.003784 0.011788 0.002551
10.24358 9.71154 2.69672 0.000458 -0.005576 0.003473
1.34896 9.88547 11.84310 -0.000241 -0.014832 0.004763
1.03777 5.25283 0.49137 -0.003362 0.001375 0.000504
5.24531 10.34477 2.40053 -0.000888 -0.002265 0.003964
5.39636 11.61794 4.52766 -0.000216 0.000079 0.004707
2.19888 9.23588 6.16563 0.005075 0.005580 -0.003897
2.06113 7.95102 4.04133 -0.003252 -0.000438 -0.002149
6.49616 11.56478 6.68288 0.000420 0.004870 0.004154
7.52500 0.08282 7.68971 0.006470 0.004412 0.003652
3.61962 1.73821 8.47024 0.007067 0.002045 0.000945
2.58583 13.16356 7.47059 -0.003550 0.000799 0.003318
5.38569 6.20576 9.63018 0.000923 0.002003 -0.002900
8.93086 3.31451 11.84017 0.000163 -0.001046 0.003940
10.29465 7.73127 0.78258 -0.003222 -0.000367 0.003362
12.04819 9.45891 0.82516 -0.001026 -0.001177 -0.000107
10.17167 11.47084 10.91873 0.004323 -0.004511 -0.000855
8.42217 9.73505 10.84319 0.004059 -0.004593 -0.001297
1.27644 11.83377 0.06159 -0.006526 0.001576 0.001032
1.83833 12.51813 2.38225 -0.000055 -0.001541 0.002932
11.10595 13.07061 3.20304 -0.002354 0.000295 0.000822
10.54508 12.28915 0.92863 0.004879 0.000349 -0.003935
1.49269 1.82796 7.56272 0.000121 -0.003274 -0.000670
10.92913 12.23070 7.65149 0.005837 0.005237 0.001435
9.80848 1.10987 11.88905 -0.003751 -0.000276 -0.004949
9.16548 1.88050 0.73043 0.004810 0.000765 -0.001275
13.29032 2.67162 1.66169 -0.013151 -0.000235 -0.006918
0.48817 1.85188 12.83503 0.000302 -0.003001 -0.003079
8.98714 4.06258 1.17618 -0.001265 -0.000705 -0.005863
7.05958 5.24156 2.19615 -0.007365 0.000369 -0.002815
8.46325 4.15524 6.11312 -0.003772 -0.001118 -0.006765
10.37702 2.91760 5.08313 -0.000409 0.000050 -0.000682
7.24337 9.10216 7.18426 0.000611 0.001698 0.000500
3.11820 6.16069 7.12856 0.000646 -0.002263 -0.004170
1.10981 10.14820 9.24077 -0.005543 -0.006872 -0.004409
13.42411 12.14885 9.88056 -0.001524 -0.001106 0.000515
3.58395 0.32269 11.50540 -0.000764 -0.003072 0.002456
4.74307 11.66668 11.01001 0.002218 -0.004986 0.001564
13.24523 3.36987 11.16861 0.003768 0.000877 -0.011163
11.51451 3.42830 9.38398 -0.000242 0.006249 -0.002495
1.16812 4.97989 6.84667 -0.002218 -0.006360 0.010250
2.91358 4.38302 8.49696 -0.009743 -0.008120 -0.000844
11.81333 7.29393 3.67929 0.000599 -0.002789 -0.005673
9.72965 8.40582 8.18719 0.000550 -0.004577 0.005999
7.78782 10.65204 2.45171 -0.001397 -0.000084 -0.005893
6.36402 12.55052 1.73240 0.002869 0.003844 0.002368
7.87175 1.44495 4.99711 0.002021 -0.004318 -0.001107
9.30514 13.00707 5.72380 -0.002930 -0.000432 -0.009133
4.02615 2.72986 3.04199 0.001589 0.000533 -0.002834
2.83444 3.46118 0.97073 0.001612 0.001772 0.000290
5.85460 1.52392 11.97905 -0.003562 -0.003238 0.000810
7.06442 0.86437 0.61176 0.008401 -0.006625 0.002731
11.26449 6.60548 10.29710 -0.011173 -0.003379 -0.006473
3.73571 2.86106 12.13770 -0.002437 -0.001293 -0.002082
-----------------------------------------------------------------------------------
total drift: 0.001583 -0.015764 0.006458
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4439415463 eV
energy without entropy= -1428.4907611025 energy(sigma->0) = -1428.45954807
d Force = 0.1578269E-03[-0.747E-04, 0.390E-03] d Energy = 0.1702877E-03-0.125E-04
d Force = 0.5329772E+00[ 0.533E+00, 0.533E+00] d Ewald = 0.5329764E+00 0.729E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1611132E-03 (-0.4891116E-02)
number of electron 692.0000086 magnetization
augmentation part 29.5145292 magnetization
free energy = -0.142844410332E+04 energy without entropy= -0.142849087751E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.8285235E-04 (-0.1055786E-03)
number of electron 692.0000086 magnetization
augmentation part 29.5147781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
0.9644
free energy = -0.142844418617E+04 energy without entropy= -0.142849103216E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.6274458E-05 (-0.2537456E-05)
number of electron 692.0000086 magnetization
augmentation part 29.5147781 magnetization
free energy = -0.142844417990E+04 energy without entropy= -0.142849099142E+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 -57.1052 2 -55.1921 3 -55.2078 4 -57.1223 5 -55.0483
6 -55.2577 7 -55.2734 8 -55.1595 9 -57.1970 10 -57.2195
11 -55.3180 12 -54.4009 13 -54.2816 14 -55.8349 15 -54.3379
16 -54.4527 17 -55.6420 18 -54.2209 19 -54.3176 20 -55.3638
21 -54.3739 22 -54.2085 23 -57.3813 24 -55.4908 25 -55.4856
26 -57.4247 27 -55.3884 28 -55.4961 29 -55.4641 30 -55.3116
31 -57.3596 32 -57.4054 33 -55.2764 34 -54.0775 35 -54.0296
36 -55.3929 37 -53.8469 38 -54.1081 39 -55.5343 40 -54.1028
41 -54.2681 42 -55.2146 43 -54.2279 44 -54.0845 45 -57.2675
46 -55.2960 47 -55.3749 48 -57.2590 49 -55.2419 50 -55.4484
51 -55.2193 52 -55.1666 53 -56.9069 54 -57.4612 55 -55.3340
56 -54.1599 57 -54.2504 58 -55.6591 59 -54.1397 60 -54.2336
61 -55.9370 62 -54.3373 63 -54.5169 64 -55.3615 65 -54.6264
66 -54.4718 67 -57.1775 68 -55.3532 69 -55.3514 70 -57.2371
71 -55.1942 72 -55.2967 73 -55.3421 74 -55.2740 75 -57.2840
76 -57.1322 77 -55.2720 78 -54.1377 79 -54.1879 80 -55.7151
81 -54.0974 82 -54.1515 83 -56.4177 84 -54.9938 85 -54.9817
86 -56.0066 87 -55.1471 88 -54.5899 89 -57.8312 90 -55.5598
91 -55.5651 92 -57.6794 93 -55.3726 94 -55.4005 95 -55.3808
96 -55.3618 97 -57.3058 98 -57.2505 99 -55.3930 100 -54.4949
101 -54.3796 102 -55.8127 103 -54.2628 104 -54.4754 105 -55.4054
106 -53.7324 107 -53.7987 108 -53.5981 109 -53.9273 110 -53.9947
111 -70.2288 112 -70.5687 113 -70.8672 114 -70.8225 115 -70.6455
116 -70.5292 117 -70.5486 118 -70.6536 119 -71.1478 120 -70.7564
121 -77.2342 122 -75.7975 123 -75.7685 124 -75.9012 125 -75.9589
126 -76.8246 127 -76.0549 128 -76.1460 129 -76.1029 130 -76.1125
131 -77.2633 132 -76.0453 133 -75.8957 134 -75.4907 135 -75.7217
136 -77.1657 137 -75.8094 138 -75.9736 139 -75.9741 140 -75.8417
141 -77.0723 142 -76.6561 143 -76.4057 144 -76.0219 145 -75.9415
146 -37.9099 147 -38.0640 148 -37.5857 149 -37.5937 150 -37.7172
151 -37.7353 152 -37.4429 153 -37.4646 154 -37.7134 155 -37.6175
156 -38.3655 157 -38.1740 158 -37.2380 159 -37.3720 160 -36.9293
161 -37.2474 162 -37.2926 163 -37.3828 164 -37.5365 165 -37.3942
166 -38.2478 167 -38.0863 168 -37.1961 169 -37.6725 170 -37.3644
171 -37.3987 172 -37.5763 173 -37.6826 174 -37.9874 175 -37.8310
176 -38.1365 177 -38.2278 178 -37.2407 179 -37.6458 180 -37.3325
181 -37.1633 182 -37.8332 183 -38.0650 184 -38.1387 185 -37.7092
186 -38.2917 187 -38.3266 188 -37.6590 189 -37.6958 190 -37.5547
191 -37.7709 192 -36.8229 193 -36.9948 194 -37.2879 195 -37.5278
196 -39.8142 197 -36.7624
E-fermi : -0.3359 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9477 2.00000
2 -22.6497 2.00000
3 -22.6368 2.00000
4 -22.5865 2.00000
5 -22.5830 2.00000
6 -22.5331 2.00000
7 -22.5030 2.00000
8 -22.4906 2.00000
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11 -22.3546 2.00000
12 -22.3503 2.00000
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14 -22.2503 2.00000
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94 -11.6964 2.00000
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98 -11.4058 2.00000
99 -11.2721 2.00000
100 -11.1663 2.00000
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103 -10.9952 2.00000
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105 -10.9341 2.00000
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107 -10.7888 2.00000
108 -10.6433 2.00000
109 -10.6081 2.00000
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111 -10.5001 2.00000
112 -10.4834 2.00000
113 -10.3744 2.00000
114 -10.3326 2.00000
115 -10.2918 2.00000
116 -10.2272 2.00000
117 -10.2181 2.00000
118 -10.1583 2.00000
119 -10.1331 2.00000
120 -10.0569 2.00000
121 -10.0057 2.00000
122 -9.9603 2.00000
123 -9.8723 2.00000
124 -9.7514 2.00000
125 -9.6659 2.00000
126 -9.5275 2.00000
127 -9.4229 2.00000
128 -9.3719 2.00000
129 -9.2817 2.00000
130 -9.1715 2.00000
131 -9.1323 2.00000
132 -9.0692 2.00000
133 -9.0577 2.00000
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135 -8.9042 2.00000
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144 -8.3050 2.00000
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148 -8.0343 2.00000
149 -7.9679 2.00000
150 -7.8621 2.00000
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152 -7.8010 2.00000
153 -7.7504 2.00000
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155 -7.6707 2.00000
156 -7.6268 2.00000
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160 -7.3797 2.00000
161 -7.3434 2.00000
162 -7.2991 2.00000
163 -7.2539 2.00000
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165 -7.1495 2.00000
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167 -7.0955 2.00000
168 -7.0764 2.00000
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200 -6.2463 2.00000
201 -6.2271 2.00000
202 -6.1818 2.00000
203 -6.1457 2.00000
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206 -6.0779 2.00000
207 -6.0640 2.00000
208 -6.0536 2.00000
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210 -5.9799 2.00000
211 -5.9612 2.00000
212 -5.9478 2.00000
213 -5.9057 2.00000
214 -5.8956 2.00000
215 -5.8709 2.00000
216 -5.8607 2.00000
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218 -5.8185 2.00000
219 -5.8083 2.00000
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226 -5.6315 2.00000
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230 -5.5021 2.00000
231 -5.4873 2.00000
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234 -5.4143 2.00000
235 -5.4046 2.00000
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238 -5.3066 2.00000
239 -5.2763 2.00000
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244 -5.1547 2.00000
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249 -5.0452 2.00000
250 -5.0302 2.00000
251 -5.0100 2.00000
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253 -4.9302 2.00000
254 -4.9161 2.00000
255 -4.8868 2.00000
256 -4.8655 2.00000
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258 -4.7898 2.00000
259 -4.7712 2.00000
260 -4.7363 2.00000
261 -4.7217 2.00000
262 -4.6815 2.00000
263 -4.6468 2.00000
264 -4.5957 2.00000
265 -4.5801 2.00000
266 -4.5147 2.00000
267 -4.4407 2.00000
268 -4.3516 2.00000
269 -4.2876 2.00000
270 -4.2690 2.00000
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272 -4.1002 2.00000
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274 -4.0604 2.00000
275 -4.0350 2.00000
276 -3.9490 2.00000
277 -3.9417 2.00000
278 -3.8177 2.00000
279 -3.7676 2.00000
280 -3.6569 2.00000
281 -3.5589 2.00000
282 -3.5172 2.00000
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284 -3.4020 2.00000
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288 -3.0926 2.00000
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342 -0.8517 2.00161
343 -0.6794 2.03558
344 -0.6010 2.06820
345 -0.4969 1.98272
346 -0.4736 1.91188
347 0.5332 -0.00000
348 0.6369 -0.00000
349 0.8323 -0.00000
350 0.8938 -0.00000
351 1.0684 -0.00000
352 1.1920 -0.00000
353 1.6521 -0.00000
354 1.6734 -0.00000
355 1.8198 -0.00000
356 1.8430 -0.00000
357 1.8950 -0.00000
358 1.9615 -0.00000
359 1.9751 -0.00000
360 2.1625 -0.00000
361 2.2247 -0.00000
362 2.7304 -0.00000
363 2.9694 -0.00000
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365 3.0774 -0.00000
366 3.1302 -0.00000
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368 3.2396 -0.00000
369 3.2786 -0.00000
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371 3.3654 -0.00000
372 3.4119 -0.00000
373 3.4363 -0.00000
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377 3.6431 -0.00000
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379 3.7446 -0.00000
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381 3.8686 -0.00000
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385 4.4550 -0.00000
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389 4.7030 -0.00000
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393 4.8512 -0.00000
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395 4.9229 -0.00000
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426 6.5015 0.00000
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430 6.7415 0.00000
431 6.7645 0.00000
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440 7.0533 0.00000
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443 7.1434 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.122 -4.356 -0.450 -0.028 -0.317 -0.105 -0.003 -0.070
-4.356 2.232 0.284 0.050 0.242 0.067 0.002 0.046
-0.450 0.284 1.881 -0.204 0.249 0.203 -0.040 0.035
-0.028 0.050 -0.204 1.398 0.206 -0.040 0.119 0.027
-0.317 0.242 0.249 0.206 1.531 0.035 0.027 0.131
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-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 904.81754 904.81754 904.81754
Ewald -3849.55355 -21.14716 -3008.54303 -195.11968 2220.33641 1112.06786
Hartree 5957.69141 9573.43544 6491.30964 -325.90140 1129.53252 206.62068
E(xc) -2772.78823 -2774.79821 -2772.44607 1.04318 5.72794 4.85953
Local -10746.27333-18285.70693-12178.59084 549.13608 -3280.05044 -1238.90756
n-local -1260.15917 -1258.88516 -1258.31685 -8.22388 -0.03563 -5.04258
augment 137.02176 139.37067 140.75382 -0.40228 2.32853 0.18781
Kinetic 11610.31644 11708.78114 11663.91711 -19.21378 -79.10715 -75.56893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9271390 -14.1326624 -17.0986721 1.3182376 -1.2678121 4.2168130
in kB -12.4680400 -9.3097325 -11.2635580 0.8683742 -0.8351570 2.7777782
external PRESSURE = -11.0137768 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.914E+01 0.613E+01 0.600E+02 -.785E-12 0.107E-11 -.398E-12 -.916E+01 -.619E+01 -.601E+02 0.204E-01 0.238E-01 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58624 5.97070 11.82637 0.007388 -0.003665 0.007775
0.28720 6.66709 12.41708 0.000519 -0.004186 0.002529
0.37729 7.93758 11.83079 0.010687 0.000061 0.008240
12.76657 8.05134 10.80165 0.002538 0.005115 0.000558
1.30708 8.87949 12.25617 -0.008668 0.002990 -0.010930
2.12573 8.46626 13.30011 -0.004308 -0.002269 0.002431
2.04959 7.18616 0.46470 -0.007661 -0.004084 0.001097
1.13373 6.23562 0.02991 -0.003465 -0.008406 0.009795
2.90395 7.15974 1.67910 -0.004297 0.011166 0.000125
3.02684 9.29795 0.72902 0.007207 0.001821 0.010710
3.66489 9.06225 3.09811 -0.005749 -0.005706 -0.014395
4.60295 10.08264 3.23873 0.002249 0.005479 0.000354
4.68362 10.80118 4.43278 0.008701 0.001151 -0.009836
3.82093 10.47701 5.47769 0.000664 0.008791 -0.001523
2.88460 9.44405 5.34347 -0.006593 0.000705 0.010497
2.80695 8.73685 4.15806 0.001259 0.012472 0.003834
4.46758 12.27878 6.99384 0.005712 0.004281 -0.000077
5.85602 12.37428 7.02679 0.009165 0.003184 0.002086
6.44161 0.03137 7.59936 0.001558 0.005283 0.005813
5.63469 1.04394 8.12087 -0.005294 -0.014753 -0.004374
4.24168 0.95387 8.04523 -0.004220 0.006244 0.009731
3.66351 13.30390 7.47816 0.011277 0.002886 0.001435
7.18487 2.07105 9.81846 0.000238 0.010249 0.009677
7.30377 3.44350 10.38368 -0.008585 -0.006911 -0.000645
6.34995 4.25644 9.76324 0.002908 -0.006022 0.005028
5.66876 3.45648 8.72353 0.002359 0.011959 0.000223
6.14298 5.58797 10.10987 -0.002805 -0.006115 -0.004673
7.00925 6.07237 11.08098 0.008919 0.004516 0.002339
7.98475 5.26783 11.67598 0.003547 0.015109 0.005148
8.15611 3.92217 11.37267 -0.008094 0.004108 -0.003125
8.83718 6.12685 12.52553 0.008309 0.001955 0.004232
7.20132 7.46758 11.55834 0.009931 -0.001732 -0.001716
9.27078 8.58130 12.48139 0.000152 -0.010203 0.000861
10.27648 8.52980 0.04893 0.003302 0.008130 0.003322
11.27291 9.49607 0.06156 -0.009075 -0.006117 0.001624
11.24703 10.53706 12.54085 0.010597 0.001522 -0.001131
10.21277 10.63201 11.61031 -0.003436 -0.009960 0.002568
9.22543 9.65239 11.57471 0.011287 0.010836 -0.004856
12.60978 11.97429 0.37827 -0.002248 0.002391 0.003486
0.47866 12.09700 0.75575 0.006846 -0.004838 -0.007578
0.79676 12.49045 2.06143 0.002217 -0.000460 0.000190
13.23646 12.79266 2.95131 0.005937 0.001674 0.013734
11.90295 12.77607 2.52049 0.000407 0.001387 -0.003087
11.58467 12.35352 1.24701 -0.008166 -0.000941 -0.009686
12.57556 12.31256 5.24250 0.001695 0.005016 -0.002392
12.62296 13.03224 6.52012 0.002015 0.000287 -0.000766
0.20882 0.47866 6.45739 0.000232 -0.006598 -0.007205
0.69935 0.52535 5.03568 0.002115 0.000857 0.001633
0.62579 1.16992 7.59145 0.012665 0.010201 0.000142
13.32224 0.97073 8.73754 -0.000175 -0.001752 0.000757
12.15561 0.21143 8.70912 -0.000379 0.007274 0.008484
11.79338 12.89719 7.62133 -0.011964 -0.008258 -0.007383
11.45640 0.32034 10.00092 -0.002585 0.006092 0.015770
0.04990 1.49706 10.15198 -0.002999 0.004476 0.007611
11.92479 1.47427 12.16551 0.006270 -0.004661 -0.014825
10.57564 1.48247 12.56502 0.002673 0.000662 -0.002536
10.21270 1.92356 0.43246 -0.015983 0.003973 0.006791
11.18454 2.39007 1.31911 0.008162 -0.003728 -0.021410
12.52978 2.35636 0.94453 -0.000203 0.007715 0.013332
12.90104 1.89007 13.09020 -0.003267 0.002272 0.003613
9.78448 3.38742 3.06645 -0.007856 0.002781 0.006021
8.84409 4.02773 2.25235 -0.004136 -0.001147 0.014233
7.76977 4.70901 2.82986 -0.000326 -0.000352 0.009541
7.62499 4.75492 4.21461 0.005202 -0.000462 -0.005224
8.56348 4.10149 5.02625 0.004211 -0.001148 0.005013
9.63260 3.41702 4.46094 -0.017289 0.007701 -0.008489
5.38154 5.38327 5.36443 0.002133 -0.000444 -0.002785
5.10617 6.52420 6.31215 0.008776 -0.004584 -0.004173
6.21688 7.37699 6.30427 -0.000780 -0.006678 -0.003899
7.16172 6.88802 5.27822 -0.002251 -0.001725 -0.005063
6.36784 8.45310 7.17501 -0.004708 0.001595 0.000964
5.30106 8.65750 8.03784 -0.001515 0.002702 -0.001795
4.14597 7.87416 7.99712 -0.003124 -0.001119 -0.001185
4.01538 6.77512 7.14514 0.004191 0.004883 -0.000854
3.14673 8.49569 8.91147 0.014517 0.004021 -0.005130
5.10585 9.75488 9.01428 0.004357 0.009514 -0.000826
3.04646 10.78582 9.98312 0.003336 0.003318 0.001773
1.68558 10.94670 9.70102 0.002983 0.002947 0.001490
1.02110 12.11936 10.04777 0.002376 0.004604 0.000913
1.72784 13.19491 10.59311 -0.003921 -0.008302 -0.004506
3.05394 12.99252 10.98910 -0.001433 -0.002702 -0.000477
3.70593 11.79136 10.71119 -0.000480 -0.000399 -0.001273
1.49867 3.64604 9.99045 0.043167 -0.001766 0.031964
0.09949 3.07114 10.15605 -0.004717 -0.001865 0.012728
12.56983 3.59387 9.17218 -0.010250 -0.010035 0.010746
12.96313 4.29633 8.08469 -0.016176 0.005271 -0.006734
0.89996 4.51324 7.79515 0.012515 0.008435 -0.035875
1.86090 4.17338 8.68414 0.007342 0.001896 -0.013393
11.06886 5.85191 7.88119 0.000462 -0.009224 0.012287
10.86017 6.98278 6.97350 -0.007012 0.005721 0.003053
11.50327 6.70472 5.75884 0.007434 -0.006488 -0.011312
12.29023 5.45906 5.93662 0.000165 -0.003631 0.012094
11.38034 7.53759 4.64973 -0.011259 0.009708 0.000827
10.62579 8.68463 4.87397 0.001583 -0.004550 0.000751
10.10454 9.00901 6.12864 -0.001342 0.002304 -0.002138
10.17942 8.16497 7.22383 0.003312 -0.002932 -0.005146
9.33236 10.26074 6.01455 0.000132 -0.018934 0.006245
10.09866 9.67947 3.90383 0.004800 -0.008922 0.002978
8.61765 11.70500 4.14083 -0.017658 0.021584 -0.011841
7.81634 11.59292 3.00083 0.002097 -0.012427 -0.002296
7.02443 12.66530 2.59090 0.004790 0.013343 0.007866
7.03848 0.38342 3.33506 -0.003108 0.000102 -0.005498
7.88125 0.50744 4.44536 -0.011666 0.002265 -0.016202
8.67191 12.91552 4.84330 0.010930 -0.011280 0.016959
5.58869 1.74102 1.94048 0.019773 -0.012109 0.007395
4.40347 2.47272 2.05128 0.006769 -0.000220 0.033462
3.75140 2.87567 0.88957 -0.005047 0.003086 -0.021138
4.26311 2.54310 13.03499 -0.017366 0.008424 -0.003478
5.44590 1.80956 12.94859 -0.007707 -0.000247 -0.012871
6.12912 1.41562 0.69457 -0.004339 -0.001303 0.004888
12.04691 6.86076 10.90765 0.008668 -0.006350 0.010471
3.40905 8.47769 1.82672 0.001079 -0.007529 0.002062
6.19786 2.15587 8.80183 0.006170 0.009462 0.006575
8.40360 7.46336 12.31005 -0.002940 -0.000108 -0.004719
13.41441 13.00498 4.34972 0.009556 0.002309 0.001541
12.28238 1.05942 10.84874 0.000073 -0.003610 -0.016361
6.69404 5.63603 4.85796 -0.011036 -0.000828 0.005520
3.74966 9.66018 9.45313 0.002237 -0.007340 -0.007585
12.03855 5.02117 7.28210 -0.002925 0.007168 -0.008801
9.31046 10.58476 4.65517 0.005856 0.001044 0.003751
3.78075 11.10862 6.69527 -0.011817 -0.011449 0.002750
12.15837 4.85099 12.07660 -0.002886 -0.000102 0.004090
12.52839 8.95152 10.00881 -0.000088 -0.003256 -0.003760
3.10147 6.23494 2.45199 0.000381 -0.006665 0.009683
3.33805 10.46927 0.58193 0.000512 -0.004478 -0.002400
12.27948 11.47809 12.52680 0.006859 0.001079 -0.007458
7.75890 1.05516 10.17021 -0.001569 -0.003635 0.005621
4.81790 3.83113 7.92783 0.003504 -0.000809 0.001760
9.75468 5.77114 13.24779 -0.003957 0.000047 -0.008260
6.48873 8.43631 11.34265 0.000192 0.010352 -0.006838
10.93435 2.76900 2.62992 0.005748 -0.003616 0.004035
11.96592 11.27936 5.00132 0.000413 -0.002776 -0.001051
1.53237 1.25876 4.53516 -0.000098 -0.004308 0.001164
10.34363 13.33296 10.24677 0.004687 0.004345 -0.003726
2.26728 3.72931 10.95567 -0.020419 -0.003808 -0.030260
1.23333 1.01552 10.79234 0.001252 0.002829 0.001078
4.68186 4.43505 5.07550 0.005819 0.006586 0.001914
8.16039 7.44484 4.84299 0.002124 0.004442 -0.000204
2.00795 8.09579 9.12313 -0.012860 -0.004410 0.002815
5.91749 10.59741 9.35007 -0.011073 -0.006914 -0.003187
6.21873 1.46021 3.14039 -0.007365 0.019353 0.001822
10.51724 5.63920 8.95984 -0.001237 -0.000335 -0.009203
13.03794 4.90087 5.15328 0.005522 -0.008958 -0.003507
8.77791 10.87281 6.92435 -0.003823 0.009708 0.002454
10.24361 9.71163 2.69678 0.000254 -0.003567 0.000506
1.34899 9.88497 11.84300 0.000401 -0.011245 0.003717
1.03755 5.25259 0.49195 -0.002443 0.005367 -0.000245
5.24549 10.34467 2.40065 -0.002605 -0.003783 0.004861
5.39662 11.61805 4.52770 -0.002205 -0.003036 0.003513
2.19874 9.23635 6.16560 0.005221 0.005634 -0.003727
2.06094 7.95135 4.04135 -0.005236 -0.001516 -0.001172
6.49630 11.56491 6.68299 -0.000966 0.006159 0.005077
7.52528 0.08281 7.69005 0.001866 0.004388 0.003355
3.61981 1.73833 8.47056 0.007409 -0.000545 -0.000207
2.58601 13.16371 7.47063 -0.005145 0.000067 0.003579
5.38589 6.20587 9.62998 0.000151 0.003105 -0.003298
8.93059 3.31480 11.84068 0.004523 -0.004658 0.006783
10.29456 7.73172 0.78278 -0.004198 0.000567 0.002177
12.04817 9.45929 0.82531 -0.001472 -0.001217 -0.000697
10.17235 11.47069 10.91835 0.003986 -0.001411 -0.004096
8.42286 9.73499 10.84271 0.000671 -0.003891 -0.004685
1.27668 11.83362 0.06157 -0.007000 0.002028 0.001559
1.83852 12.51791 2.38226 0.000620 -0.001627 0.003266
11.10614 13.07062 3.20288 -0.000823 0.000199 0.000540
10.54520 12.28921 0.92836 0.009670 0.001350 -0.001922
1.49295 1.82793 7.56257 -0.003101 -0.005602 -0.000063
10.92907 12.23096 7.65134 0.005484 0.005354 0.001420
9.80850 1.10980 11.88894 -0.002487 0.000445 -0.004543
9.16532 1.88036 0.73029 0.005316 0.000613 -0.001861
13.29010 2.67158 1.66164 -0.013612 -0.000547 -0.007193
0.48813 1.85183 12.83500 0.001246 -0.002586 -0.002709
8.98700 4.06257 1.17621 -0.001794 0.000098 -0.009538
7.05951 5.24167 2.19601 -0.007097 0.000323 -0.002307
8.46317 4.15521 6.11303 -0.003445 -0.001065 -0.008684
10.37696 2.91756 5.08294 0.000308 -0.000540 -0.000287
7.24314 9.10225 7.18415 -0.000663 0.000801 0.000048
3.11802 6.16075 7.12835 -0.001631 -0.004128 -0.004567
1.10957 10.14830 9.24079 -0.006202 -0.008730 -0.005364
13.42401 12.14903 9.88041 -0.000756 -0.001617 0.000429
3.58386 0.32254 11.50562 -0.001385 -0.003714 0.002164
4.74291 11.66643 11.01041 -0.000283 -0.005042 0.000590
13.24547 3.37005 11.16849 0.004179 0.000394 -0.013096
11.51451 3.42847 9.38403 -0.000061 0.005841 -0.001619
1.16813 4.97952 6.84606 -0.004398 -0.008582 0.014061
2.91366 4.38256 8.49629 -0.008681 -0.007609 -0.001379
11.81299 7.29396 3.67903 0.000639 -0.003472 -0.004221
9.72950 8.40557 8.18713 -0.000576 -0.003700 0.008061
7.78778 10.65199 2.45168 -0.001183 0.004960 -0.002307
6.36408 12.55075 1.73262 0.002741 0.003698 0.002202
7.87193 1.44487 4.99722 0.001531 0.001495 0.001931
9.30525 13.00702 5.72384 -0.003329 0.000770 -0.008357
4.02651 2.73020 3.04201 0.001379 0.001335 0.003408
2.83446 3.46139 0.97098 0.000535 0.002445 0.002875
5.85426 1.52362 11.97914 -0.004605 -0.002854 0.001646
7.06439 0.86423 0.61174 0.007848 -0.006075 0.002539
11.26456 6.60500 10.29718 -0.010505 -0.002754 -0.005799
3.73522 2.86086 12.13774 0.001977 -0.003905 0.007831
-----------------------------------------------------------------------------------
total drift: 0.002641 -0.027835 0.003610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4441798980 eV
energy without entropy= -1428.4909914225 energy(sigma->0) = -1428.45978374
d Force = 0.2305817E-03[ 0.193E-03, 0.268E-03] d Energy = 0.2383517E-03-0.777E-05
d Force = 0.2687774E+00[ 0.269E+00, 0.269E+00] d Ewald = 0.2687776E+00-0.181E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000238 1 .order -0.000231 -0.000268 -0.000193
(g-gl).g = 0.262E-02 g.g = 0.210E-02 gl.gl = 0.207E-02
g(Force) = 0.210E-02 g(Stress)= 0.000E+00 ortho =-0.254E-03
gamma = 1.26420
trial = 0.15108
opt step = 0.53809 (harmonic = 0.53809) maximal distance =0.00248594
next E = -1428.444419 (d E = -0.00048)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.3346414E-03 (-0.3182740E-01)
number of electron 692.0000087 magnetization
augmentation part 29.5145403 magnetization
free energy = -0.142844385153E+04 energy without entropy= -0.142849061141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.5135236E-03 (-0.6675622E-03)
number of electron 692.0000087 magnetization
augmentation part 29.5151203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
0.9949
free energy = -0.142844436505E+04 energy without entropy= -0.142849124316E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.3840053E-04 (-0.1810717E-04)
number of electron 692.0000087 magnetization
augmentation part 29.5149448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
0.9701 2.0187
free energy = -0.142844432665E+04 energy without entropy= -0.142849114885E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.6192859E-06 (-0.9695479E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5149448 magnetization
free energy = -0.142844432727E+04 energy without entropy= -0.142849115333E+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 -57.1057 2 -55.1931 3 -55.2091 4 -57.1239 5 -55.0493
6 -55.2580 7 -55.2739 8 -55.1601 9 -57.1960 10 -57.2202
11 -55.3195 12 -54.4027 13 -54.2832 14 -55.8361 15 -54.3388
16 -54.4533 17 -55.6415 18 -54.2206 19 -54.3176 20 -55.3636
21 -54.3739 22 -54.2076 23 -57.3818 24 -55.4910 25 -55.4862
26 -57.4254 27 -55.3885 28 -55.4970 29 -55.4644 30 -55.3109
31 -57.3601 32 -57.4044 33 -55.2758 34 -54.0779 35 -54.0294
36 -55.3921 37 -53.8458 38 -54.1072 39 -55.5336 40 -54.1024
41 -54.2680 42 -55.2145 43 -54.2291 44 -54.0861 45 -57.2677
46 -55.2956 47 -55.3742 48 -57.2593 49 -55.2417 50 -55.4479
51 -55.2185 52 -55.1666 53 -56.9068 54 -57.4608 55 -55.3336
56 -54.1597 57 -54.2507 58 -55.6592 59 -54.1402 60 -54.2336
61 -55.9362 62 -54.3354 63 -54.5151 64 -55.3600 65 -54.6259
66 -54.4706 67 -57.1768 68 -55.3522 69 -55.3509 70 -57.2347
71 -55.1945 72 -55.2969 73 -55.3419 74 -55.2726 75 -57.2831
76 -57.1332 77 -55.2716 78 -54.1367 79 -54.1872 80 -55.7148
81 -54.0975 82 -54.1518 83 -56.4192 84 -54.9941 85 -54.9813
86 -56.0060 87 -55.1462 88 -54.5883 89 -57.8297 90 -55.5592
91 -55.5652 92 -57.6793 93 -55.3727 94 -55.4006 95 -55.3807
96 -55.3614 97 -57.3057 98 -57.2505 99 -55.3924 100 -54.4957
101 -54.3797 102 -55.8131 103 -54.2612 104 -54.4742 105 -55.4073
106 -53.7328 107 -53.7998 108 -53.6018 109 -53.9293 110 -53.9966
111 -70.2295 112 -70.5704 113 -70.8678 114 -70.8210 115 -70.6470
116 -70.5285 117 -70.5461 118 -70.6530 119 -71.1468 120 -70.7561
121 -77.2368 122 -75.7968 123 -75.7711 124 -75.8971 125 -75.9611
126 -76.8203 127 -76.0538 128 -76.1479 129 -76.1051 130 -76.1095
131 -77.2659 132 -76.0442 133 -75.8952 134 -75.4921 135 -75.7293
136 -77.1652 137 -75.8110 138 -75.9723 139 -75.9695 140 -75.8457
141 -77.0748 142 -76.6566 143 -76.4039 144 -76.0215 145 -75.9423
146 -37.9128 147 -38.0620 148 -37.5842 149 -37.5921 150 -37.7170
151 -37.7368 152 -37.4405 153 -37.4613 154 -37.7114 155 -37.6176
156 -38.3673 157 -38.1782 158 -37.2381 159 -37.3711 160 -36.9321
161 -37.2509 162 -37.2917 163 -37.3832 164 -37.5361 165 -37.3918
166 -38.2438 167 -38.0860 168 -37.1941 169 -37.6727 170 -37.3641
171 -37.3999 172 -37.5774 173 -37.6810 174 -37.9846 175 -37.8307
176 -38.1361 177 -38.2283 178 -37.2417 179 -37.6444 180 -37.3318
181 -37.1625 182 -37.8331 183 -38.0652 184 -38.1336 185 -37.7087
186 -38.2906 187 -38.3281 188 -37.6565 189 -37.6952 190 -37.5573
191 -37.7709 192 -36.8263 193 -36.9975 194 -37.2885 195 -37.5282
196 -39.8136 197 -36.7568
E-fermi : -0.3359 XC(G=0): -7.3943 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9491 2.00000
2 -22.6494 2.00000
3 -22.6416 2.00000
4 -22.5904 2.00000
5 -22.5821 2.00000
6 -22.5322 2.00000
7 -22.5093 2.00000
8 -22.4907 2.00000
9 -22.4220 2.00000
10 -22.3971 2.00000
11 -22.3549 2.00000
12 -22.3506 2.00000
13 -22.3094 2.00000
14 -22.2472 2.00000
15 -22.1800 2.00000
16 -22.0564 2.00000
17 -22.0424 2.00000
18 -21.9332 2.00000
19 -21.8812 2.00000
20 -21.8485 2.00000
21 -21.8404 2.00000
22 -21.8171 2.00000
23 -21.7582 2.00000
24 -21.6948 2.00000
25 -21.4703 2.00000
26 -20.2368 2.00000
27 -19.9094 2.00000
28 -19.8421 2.00000
29 -19.8359 2.00000
30 -19.7338 2.00000
31 -19.6953 2.00000
32 -19.6886 2.00000
33 -19.6511 2.00000
34 -19.6103 2.00000
35 -19.3385 2.00000
36 -18.1228 2.00000
37 -18.0578 2.00000
38 -17.9333 2.00000
39 -17.8915 2.00000
40 -17.7059 2.00000
41 -17.2425 2.00000
42 -17.0872 2.00000
43 -17.0713 2.00000
44 -16.9288 2.00000
45 -16.8599 2.00000
46 -16.8029 2.00000
47 -16.7237 2.00000
48 -16.6458 2.00000
49 -16.5493 2.00000
50 -16.3524 2.00000
51 -15.9774 2.00000
52 -15.9090 2.00000
53 -15.8158 2.00000
54 -15.7086 2.00000
55 -15.5784 2.00000
56 -15.3212 2.00000
57 -15.2333 2.00000
58 -15.2098 2.00000
59 -15.0306 2.00000
60 -14.9624 2.00000
61 -14.9468 2.00000
62 -14.7359 2.00000
63 -14.7046 2.00000
64 -14.6772 2.00000
65 -14.3787 2.00000
66 -14.2885 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 904.81754 904.81754 904.81754
Ewald -3850.74424 -22.69568 -3006.49332 -194.47457 2220.06816 1112.55023
Hartree 5956.99879 9572.31439 6492.37123 -325.87631 1129.20250 206.66862
E(xc) -2772.78547 -2774.79626 -2772.43609 1.04576 5.72809 4.86123
Local -10744.45041-18283.08110-12181.60814 548.58142 -3279.40234 -1239.33313
n-local -1260.14912 -1258.86687 -1258.32518 -8.24381 -0.04409 -5.05035
augment 137.02429 139.37149 140.75586 -0.40402 2.32764 0.18495
Kinetic 11610.30169 11708.75328 11663.82309 -19.23201 -79.13664 -75.64807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9869325 -14.1832013 -17.0949986 1.3964675 -1.2566844 4.2334798
in kB -12.5074284 -9.3430244 -11.2611382 0.9199073 -0.8278267 2.7887573
external PRESSURE = -11.0371970 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.428E+02 0.228E+02 -.562E+02 0.469E+02 -.230E+02 0.604E+02 -.408E+01 0.195E+00 -.416E+01 0.331E-03 0.571E-03 -.789E-03
0.319E+02 -.243E+02 0.345E+02 -.321E+02 0.290E+02 -.383E+02 0.261E+00 -.465E+01 0.378E+01 0.726E-03 -.816E-03 0.838E-03
0.404E+02 -.266E+02 0.351E+02 -.448E+02 0.271E+02 -.390E+02 0.438E+01 -.553E+00 0.393E+01 0.696E-03 -.334E-03 0.402E-03
-.560E+02 0.270E+01 0.148E+02 0.603E+02 -.410E+01 -.184E+02 -.434E+01 0.140E+01 0.369E+01 -.142E-02 -.478E-04 0.167E-04
-.710E+02 -.859E+01 -.123E+02 0.766E+02 0.874E+01 0.140E+02 -.561E+01 -.158E+00 -.168E+01 -.105E-02 -.114E-03 0.278E-03
0.459E+02 -.278E+02 -.238E+02 -.502E+02 0.294E+02 0.274E+02 0.431E+01 -.157E+01 -.357E+01 0.604E-03 0.211E-03 0.833E-04
0.757E+02 -.185E+01 0.869E+01 -.813E+02 0.150E+01 -.104E+02 0.559E+01 0.353E+00 0.168E+01 0.631E-03 -.284E-03 -.107E-02
-.520E+02 -.363E+02 0.299E+02 0.567E+02 0.399E+02 -.302E+02 -.470E+01 -.359E+01 0.250E+00 0.419E-04 0.226E-03 0.198E-03
0.481E+02 0.325E+02 -.580E+01 -.527E+02 -.361E+02 0.602E+01 0.468E+01 0.361E+01 -.220E+00 -.180E-03 -.116E-03 0.468E-03
0.655E+02 0.179E+02 0.124E+02 -.697E+02 -.200E+02 -.162E+02 0.418E+01 0.217E+01 0.375E+01 0.240E-03 -.889E-04 0.374E-04
0.652E+02 0.129E+02 -.855E+01 -.707E+02 -.132E+02 0.101E+02 0.556E+01 0.259E+00 -.157E+01 0.446E-03 0.110E-03 -.329E-03
-.620E+02 -.321E+02 -.491E+02 0.660E+02 0.338E+02 0.529E+02 -.403E+01 -.165E+01 -.383E+01 0.486E-03 -.936E-05 0.565E-05
-.709E+02 -.882E+01 -.313E+02 0.767E+02 0.858E+01 0.299E+02 -.576E+01 0.240E+00 0.134E+01 -.194E-03 -.160E-03 -.878E-04
0.106E+02 -.671E+01 0.423E+02 -.974E+01 0.701E+01 -.482E+02 -.831E+00 -.291E+00 0.589E+01 0.278E-03 0.139E-03 -.259E-03
0.478E+02 -.337E+02 0.472E+02 -.517E+02 0.365E+02 -.506E+02 0.380E+01 -.282E+01 0.337E+01 0.900E-04 0.774E-05 0.126E-03
-.118E+01 0.141E+02 -.593E+02 0.652E+00 -.139E+02 0.650E+02 0.522E+00 -.261E+00 -.567E+01 0.732E-04 0.772E-04 0.569E-03
-.367E+02 0.292E+02 -.387E+02 0.407E+02 -.318E+02 0.419E+02 -.396E+01 0.264E+01 -.325E+01 0.682E-03 -.179E-03 0.240E-03
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0.555E+02 0.316E+02 0.180E+02 -.604E+02 -.350E+02 -.181E+02 0.488E+01 0.336E+01 0.952E-01 0.363E-03 0.282E-03 -.473E-03
0.415E+02 0.308E+02 0.393E+02 -.448E+02 -.353E+02 -.417E+02 0.324E+01 0.443E+01 0.245E+01 0.201E-03 0.242E-03 0.313E-03
0.476E+02 0.295E+02 0.124E+02 -.535E+02 -.295E+02 -.132E+02 0.589E+01 -.451E-02 0.871E+00 0.490E-04 -.250E-03 0.774E-03
-.456E+02 -.329E+02 -.474E+02 0.484E+02 0.371E+02 0.501E+02 -.282E+01 -.426E+01 -.279E+01 -.276E-03 -.932E-04 -.118E-04
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0.561E+01 -.262E+02 -.577E+02 -.728E+01 0.278E+02 0.628E+02 0.167E+01 -.164E+01 -.518E+01 -.139E-03 -.106E-04 0.219E-03
0.730E+02 0.116E+02 -.608E+00 -.788E+02 -.123E+02 0.178E+01 0.573E+01 0.793E+00 -.118E+01 0.116E-03 -.168E-03 0.223E-03
-.336E+02 -.263E+02 0.655E+02 0.351E+02 0.287E+02 -.707E+02 -.150E+01 -.241E+01 0.518E+01 0.216E-03 -.423E-03 -.307E-03
-.410E+02 -.180E+02 0.149E+02 0.468E+02 0.190E+02 -.160E+02 -.576E+01 -.107E+01 0.103E+01 -.469E-03 -.369E-03 0.127E-03
-.404E+02 0.210E+02 0.631E+02 0.427E+02 -.223E+02 -.684E+02 -.232E+01 0.132E+01 0.526E+01 0.465E-03 -.224E-03 -.505E-03
0.244E+02 -.175E+02 -.564E+02 -.268E+02 0.189E+02 0.617E+02 0.240E+01 -.136E+01 -.523E+01 -.179E-04 0.154E-03 0.375E-03
0.228E+02 0.496E+02 0.548E+02 -.229E+02 -.546E+02 -.577E+02 0.917E-01 0.504E+01 0.298E+01 -.439E-04 -.702E-03 -.477E-03
0.381E+02 0.216E+02 0.610E+02 -.417E+02 -.222E+02 -.656E+02 0.355E+01 0.627E+00 0.461E+01 -.594E-03 -.561E-03 -.908E-03
-.492E+00 -.456E+02 -.373E+02 0.413E+00 0.507E+02 0.402E+02 0.796E-01 -.508E+01 -.294E+01 0.203E-04 -.845E-04 0.206E-03
-.278E+02 -.332E+02 -.465E+02 0.312E+02 0.337E+02 0.513E+02 -.335E+01 -.476E+00 -.476E+01 -.118E-04 0.201E-04 0.133E-03
0.375E+02 -.157E+02 -.442E+02 -.395E+02 0.172E+02 0.495E+02 0.204E+01 -.142E+01 -.536E+01 -.786E-03 0.539E-03 0.271E-03
0.438E+02 -.293E+02 -.177E+02 -.487E+02 0.324E+02 0.182E+02 0.482E+01 -.311E+01 -.450E+00 -.606E-03 0.278E-03 0.131E-03
-.139E+02 0.264E+02 0.247E+02 0.161E+02 -.279E+02 -.298E+02 -.216E+01 0.156E+01 0.508E+01 0.740E-03 -.403E-03 -.893E-03
-.399E+02 0.363E+02 0.209E+02 0.448E+02 -.392E+02 -.214E+02 -.494E+01 0.293E+01 0.503E+00 0.607E-03 -.162E-03 -.712E-03
0.562E+02 0.296E+01 0.316E+02 -.617E+02 -.483E+01 -.360E+02 0.557E+01 0.187E+01 0.432E+01 -.174E-03 0.655E-04 0.494E-03
0.948E+01 -.177E+02 0.173E+02 -.124E+02 0.195E+02 -.221E+02 0.294E+01 -.178E+01 0.483E+01 -.831E-03 0.216E-03 -.976E-03
-----------------------------------------------------------------------------------------------
0.937E+01 0.627E+01 0.602E+02 0.407E-12 0.334E-12 -.540E-12 -.932E+01 -.621E+01 -.601E+02 -.341E-01 -.638E-01 -.911E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58601 5.96977 11.82709 0.011265 0.001981 0.009637
0.28715 6.66624 12.41788 0.000196 0.000060 -0.000371
0.37743 7.93667 11.83110 0.011287 -0.002876 0.012832
12.76660 8.05045 10.80192 0.004714 -0.001991 0.003378
1.30736 8.87866 12.25635 -0.015802 -0.005426 -0.011933
2.12583 8.46586 13.30046 -0.009214 -0.014017 -0.001337
2.04965 7.18582 0.46530 -0.017691 -0.009598 -0.000725
1.13359 6.23517 0.03119 -0.009196 -0.014680 0.000543
2.90335 7.15964 1.67970 0.009853 -0.019120 0.020581
3.02680 9.29720 0.72918 0.008096 0.001956 0.005315
3.66425 9.06201 3.09812 0.013711 0.009849 -0.012448
4.60284 10.08231 3.23882 0.003874 0.007986 0.000186
4.68401 10.80131 4.43281 0.007207 0.002440 -0.013297
3.82098 10.47784 5.47770 -0.000790 -0.001285 -0.001800
2.88453 9.44482 5.34351 -0.006133 0.005440 0.012332
2.80644 8.73747 4.15820 0.002850 0.010187 0.004748
4.46764 12.27891 6.99377 0.020967 0.016168 0.009882
5.85610 12.37449 7.02740 0.019905 0.004245 -0.002170
6.44199 0.03161 7.60008 0.003608 -0.000613 0.005735
5.63494 1.04404 8.12183 -0.003176 -0.019915 -0.011697
4.24190 0.95378 8.04586 -0.001356 0.013985 0.013321
3.66391 13.30378 7.47862 0.005852 0.017639 0.002480
7.18485 2.07134 9.81975 0.007488 -0.006115 0.009565
7.30391 3.44380 10.38487 -0.017298 -0.010792 -0.012994
6.35036 4.25671 9.76391 -0.005395 -0.004638 -0.004452
5.66931 3.45666 8.72372 0.004499 0.012668 0.006853
6.14321 5.58853 10.10987 0.002682 -0.020302 -0.004998
7.00954 6.07277 11.08086 0.013421 0.016574 0.012256
7.98478 5.26828 11.67658 0.002167 0.022408 0.003608
8.15597 3.92255 11.37379 -0.012788 0.014482 -0.005194
8.83748 6.12741 12.52590 -0.010553 0.012891 -0.007626
7.20175 7.46820 11.55802 0.002285 0.013446 -0.002417
9.27144 8.58214 12.48072 -0.007302 -0.022539 0.008067
10.27644 8.53061 0.04892 0.012897 0.010681 0.004830
11.27324 9.49666 0.06147 -0.012580 -0.005406 0.001466
11.24780 10.53742 12.54029 0.011788 -0.002825 0.003346
10.21393 10.63201 11.60927 0.003014 -0.008915 0.012464
9.22660 9.65275 11.57367 0.010698 0.005383 0.001621
12.61050 11.97435 0.37799 -0.007329 0.002703 -0.000258
0.47919 12.09692 0.75555 0.014552 -0.003363 0.002600
0.79726 12.49012 2.06159 0.006498 -0.004076 -0.015574
13.23720 12.79233 2.95139 -0.002274 0.003118 0.004987
11.90379 12.77610 2.52027 -0.012673 0.000305 -0.005146
11.58532 12.35388 1.24666 -0.018250 -0.005800 -0.011077
12.57595 12.31271 5.24199 -0.010899 -0.010757 0.009577
12.62328 13.03218 6.51981 -0.002898 0.003182 0.001475
0.20913 0.47847 6.45708 0.003017 -0.001441 0.002069
0.69983 0.52493 5.03536 0.006027 0.008323 0.010188
0.62608 1.16986 7.59134 0.015737 0.010483 -0.004069
13.32248 0.97084 8.73761 0.000050 0.000014 -0.016623
12.15543 0.21203 8.70880 0.006616 0.004860 0.009994
11.79332 12.89772 7.62100 -0.007657 -0.009506 -0.010120
11.45629 0.32070 10.00078 0.013163 0.012273 0.002974
0.05016 1.49767 10.15164 -0.007687 -0.007908 0.011110
11.92502 1.47437 12.16524 0.000935 -0.005266 -0.017064
10.57575 1.48249 12.56471 -0.000813 -0.002786 -0.006185
10.21235 1.92327 0.43213 -0.012696 0.006688 0.007937
11.18409 2.38994 1.31884 0.007203 -0.006675 -0.021606
12.52930 2.35611 0.94428 0.005222 0.013477 0.021947
12.90100 1.89013 13.09006 -0.004451 0.000170 0.002177
9.78423 3.38721 3.06578 -0.021901 0.012467 0.023179
8.84359 4.02797 2.25214 0.005720 -0.008972 0.020193
7.76948 4.70929 2.82969 -0.004047 0.001279 0.004322
7.62450 4.75519 4.21433 0.019010 -0.008480 -0.000646
8.56331 4.10157 5.02584 0.005990 -0.003419 0.004484
9.63253 3.41683 4.46042 -0.031517 0.017771 -0.007078
5.38080 5.38341 5.36407 0.028278 0.014505 -0.000626
5.10558 6.52399 6.31192 0.013779 -0.001579 -0.006838
6.21626 7.37678 6.30409 0.002429 -0.002352 -0.005355
7.16100 6.88809 5.27782 0.001216 -0.003186 -0.001500
6.36724 8.45310 7.17459 -0.008504 0.001140 0.007307
5.30029 8.65721 8.03753 0.005881 0.014325 0.002626
4.14525 7.87383 7.99682 0.001756 0.008123 0.004443
4.01488 6.77492 7.14461 -0.000227 0.010057 0.007912
3.14636 8.49560 8.91153 -0.014721 -0.006988 -0.000926
5.10535 9.75509 9.01432 -0.017234 -0.020894 -0.013320
3.04578 10.78565 9.98347 0.009090 0.000793 -0.000650
1.68511 10.94664 9.70103 0.003398 0.006387 0.003330
1.02083 12.11933 10.04762 -0.002468 0.013157 0.002804
1.72752 13.19489 10.59313 0.003651 -0.010182 -0.003669
3.05363 12.99220 10.98948 -0.003765 0.000600 -0.002308
3.70551 11.79094 10.71162 0.003208 0.003350 0.001448
1.49944 3.64551 9.99012 0.003314 0.015457 -0.044665
0.09989 3.07153 10.15546 -0.008807 -0.011973 0.032075
12.56985 3.59383 9.17206 -0.010425 -0.002611 0.006085
12.96278 4.29618 8.08441 -0.010400 0.006639 -0.013064
0.89969 4.51247 7.79403 0.027014 0.013682 -0.029961
1.86118 4.17291 8.68301 -0.014421 -0.002568 -0.015654
11.06871 5.85166 7.88100 0.001574 -0.006330 -0.004822
10.85952 6.98227 6.97340 0.001199 0.014925 -0.007607
11.50292 6.70442 5.75862 0.004463 -0.005232 -0.009792
12.28988 5.45882 5.93613 0.006901 -0.010815 0.007239
11.37988 7.53718 4.64947 -0.016041 0.022328 -0.000759
10.62541 8.68452 4.87393 0.002218 -0.003649 0.000857
10.10440 9.00876 6.12881 -0.005040 0.006750 -0.014868
10.17904 8.16465 7.22381 0.007503 -0.012731 -0.005980
9.33197 10.26033 6.01465 0.001879 -0.007030 0.006712
10.09830 9.68000 3.90382 0.008622 -0.019982 0.016244
8.61760 11.70548 4.14121 -0.020391 0.015885 -0.015826
7.81635 11.59303 3.00131 -0.005210 -0.010545 -0.012758
7.02461 12.66585 2.59148 0.003327 0.005710 0.002810
7.03855 0.38421 3.33528 0.011333 -0.019421 0.001192
7.88123 0.50779 4.44568 -0.007147 -0.009427 -0.020588
8.67184 12.91587 4.84371 0.010045 -0.012087 0.012286
5.58913 1.74086 1.94075 0.013247 -0.001073 0.005260
4.40438 2.47313 2.05195 -0.002000 -0.002487 0.018443
3.75117 2.87596 0.89080 0.007339 -0.004121 -0.035526
4.26230 2.54293 13.03606 -0.015249 0.007081 -0.034378
5.44531 1.80900 12.94899 -0.020299 0.011894 -0.012923
6.12909 1.41549 0.69470 -0.001398 -0.006012 0.004530
12.04685 6.85986 10.90816 0.007519 -0.007926 0.009171
3.40897 8.47701 1.82682 0.003034 0.005797 0.012397
6.19816 2.15600 8.80251 0.009667 0.013914 0.013436
8.40389 7.46419 12.30992 -0.000558 -0.004980 -0.007541
13.41494 13.00472 4.34950 0.010131 0.002783 0.002513
12.28273 1.05957 10.84838 -0.008604 -0.000059 -0.007064
6.69381 5.63621 4.85753 -0.026514 -0.000428 0.012421
3.74904 9.66015 9.45342 0.006565 -0.016700 -0.015275
12.03805 5.02106 7.28186 0.013194 -0.001450 -0.016215
9.31016 10.58524 4.65528 0.016424 -0.016263 0.010228
3.78099 11.10935 6.69543 -0.020804 -0.030889 -0.008230
12.15798 4.85016 12.07761 -0.002394 0.000816 0.000055
12.52862 8.95027 10.00871 -0.001534 0.001809 -0.002304
3.10116 6.23474 2.45310 -0.006267 0.014508 -0.012357
3.33815 10.46825 0.58137 0.003884 0.006594 0.003008
12.28044 11.47828 12.52624 0.001498 0.001176 -0.000289
7.75874 1.05524 10.17190 -0.009630 0.010688 -0.003759
4.81870 3.83115 7.92764 0.004677 -0.000147 0.005458
9.75454 5.77191 13.24833 0.011417 -0.007215 0.000593
6.48922 8.43733 11.34225 0.009699 -0.010184 -0.004205
10.93366 2.76869 2.62978 0.019445 -0.009424 -0.009640
11.96603 11.27936 5.00128 0.006844 0.008081 -0.003260
1.53311 1.25833 4.53519 -0.003508 -0.004246 -0.001823
10.34358 13.33348 10.24619 -0.005843 -0.001644 0.004709
2.26785 3.72969 10.95395 0.021404 -0.005111 0.035001
1.23332 1.01565 10.79229 0.003578 0.004653 0.000535
4.68168 4.43532 5.07507 -0.013306 -0.017897 -0.003755
8.15975 7.44500 4.84297 0.007327 0.008100 -0.001803
2.00725 8.09534 9.12326 0.016991 0.008200 -0.001717
5.91668 10.59732 9.35006 0.010122 0.012295 0.002610
6.21952 1.46088 3.14049 -0.014925 0.026103 0.001780
10.51713 5.63868 8.95926 -0.011516 -0.001376 0.017993
13.03741 4.90045 5.15239 -0.004872 0.000443 0.013037
8.77781 10.87277 6.92440 -0.004466 0.005872 0.003292
10.24368 9.71186 2.69692 -0.001165 -0.000695 -0.008258
1.34906 9.88369 11.84276 0.001586 -0.002550 0.001232
1.03696 5.25197 0.49346 0.000182 0.014685 -0.002711
5.24596 10.34441 2.40096 -0.007762 -0.008018 0.007639
5.39728 11.61832 4.52781 -0.007617 -0.011431 0.000144
2.19839 9.23755 6.16552 0.005876 0.004986 -0.003308
2.06045 7.95218 4.04139 -0.009987 -0.005268 0.001340
6.49664 11.56525 6.68326 -0.004720 0.009523 0.007119
7.52601 0.08279 7.69093 -0.010152 0.004134 0.001940
3.62030 1.73862 8.47138 0.008145 -0.007420 -0.003921
2.58647 13.16411 7.47073 -0.009461 -0.001894 0.003874
5.38640 6.20618 9.62947 -0.002194 0.005571 -0.004280
8.92990 3.31554 11.84198 0.016829 -0.014739 0.013775
10.29432 7.73287 0.78332 -0.006485 0.003241 -0.002002
12.04810 9.46026 0.82571 -0.002630 -0.002182 -0.002366
10.17409 11.47032 10.91739 0.002044 0.007573 -0.012687
8.42465 9.73484 10.84149 -0.009231 -0.002010 -0.012788
1.27731 11.83324 0.06153 -0.008101 0.003003 0.002473
1.83900 12.51735 2.38229 0.002814 -0.001684 0.004048
11.10662 13.07065 3.20247 0.003583 -0.000797 -0.001127
10.54553 12.28935 0.92767 0.023249 0.003671 0.004062
1.49364 1.82785 7.56221 -0.011784 -0.011791 0.001288
10.92890 12.23165 7.65095 0.005117 0.005141 0.001359
9.80854 1.10961 11.88864 0.000680 0.001957 -0.003521
9.16492 1.88000 0.72995 0.006609 0.000146 -0.003358
13.28954 2.67148 1.66153 -0.015258 -0.001714 -0.008512
0.48803 1.85170 12.83493 0.003839 -0.001772 -0.001715
8.98664 4.06254 1.17629 -0.002732 0.001741 -0.019929
7.05933 5.24195 2.19566 -0.007033 0.000287 -0.001457
8.46296 4.15515 6.11280 -0.002326 -0.001259 -0.014666
10.37682 2.91747 5.08247 0.001588 -0.001780 0.000478
7.24253 9.10247 7.18387 -0.004371 -0.002610 -0.000768
3.11756 6.16091 7.12784 -0.008288 -0.010042 -0.005282
1.10897 10.14855 9.24083 -0.007892 -0.014343 -0.008428
13.42374 12.14950 9.88003 0.001004 -0.003198 0.000229
3.58363 0.32215 11.50620 -0.003059 -0.005820 0.000520
4.74251 11.66580 11.01144 -0.007222 -0.004909 -0.002889
13.24610 3.37049 11.16817 0.005094 -0.001140 -0.017956
11.51452 3.42892 9.38416 0.000514 0.004248 0.000573
1.16817 4.97856 6.84451 -0.010246 -0.013729 0.024291
2.91386 4.38139 8.49459 -0.005528 -0.005380 -0.002277
11.81210 7.29402 3.67836 0.000994 -0.005136 -0.000050
9.72911 8.40492 8.18698 -0.003337 -0.001386 0.013600
7.78770 10.65188 2.45162 -0.000610 0.018848 0.007169
6.36423 12.55133 1.73319 0.003321 0.003067 0.002345
7.87240 1.44465 4.99749 -0.000021 0.017373 0.009953
9.30554 13.00691 5.72396 -0.003708 0.003405 -0.005874
4.02745 2.73106 3.04205 -0.000077 0.002909 0.020520
2.83451 3.46194 0.97162 -0.002799 0.004063 0.008958
5.85338 1.52285 11.97937 -0.007628 -0.001156 0.004321
7.06430 0.86389 0.61168 0.005927 -0.004623 0.001895
11.26473 6.60376 10.29738 -0.008233 -0.001112 -0.004045
3.73396 2.86036 12.13785 0.015363 -0.011475 0.035438
-----------------------------------------------------------------------------------
total drift: 0.014968 -0.004309 0.021774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4443272734 eV
energy without entropy= -1428.4911533290 energy(sigma->0) = -1428.45993596
d Force = 0.8521137E-04[-0.324E-03, 0.494E-03] d Energy = 0.1473754E-03-0.622E-04
d Force = 0.6894571E+00[ 0.690E+00, 0.689E+00] d Ewald = 0.6894580E+00-0.827E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.4908678E-04 (-0.4966284E-02)
number of electron 692.0000086 magnetization
augmentation part 29.5149258 magnetization
free energy = -0.142844427757E+04 energy without entropy= -0.142849110141E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.7882697E-04 (-0.1037122E-03)
number of electron 692.0000086 magnetization
augmentation part 29.5147723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9765
0.9765
free energy = -0.142844435639E+04 energy without entropy= -0.142849115624E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.7155817E-05 (-0.2645953E-05)
number of electron 692.0000086 magnetization
augmentation part 29.5147723 magnetization
free energy = -0.142844434924E+04 energy without entropy= -0.142849116249E+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 -57.1055 2 -55.1928 3 -55.2088 4 -57.1238 5 -55.0492
6 -55.2581 7 -55.2739 8 -55.1599 9 -57.1965 10 -57.2202
11 -55.3193 12 -54.4023 13 -54.2829 14 -55.8361 15 -54.3389
16 -54.4536 17 -55.6420 18 -54.2209 19 -54.3177 20 -55.3641
21 -54.3741 22 -54.2083 23 -57.3816 24 -55.4909 25 -55.4858
26 -57.4253 27 -55.3885 28 -55.4967 29 -55.4643 30 -55.3113
31 -57.3599 32 -57.4048 33 -55.2760 34 -54.0777 35 -54.0295
36 -55.3926 37 -53.8463 38 -54.1076 39 -55.5343 40 -54.1026
41 -54.2681 42 -55.2148 43 -54.2287 44 -54.0855 45 -57.2676
46 -55.2958 47 -55.3745 48 -57.2590 49 -55.2416 50 -55.4481
51 -55.2189 52 -55.1665 53 -56.9069 54 -57.4611 55 -55.3339
56 -54.1598 57 -54.2505 58 -55.6591 59 -54.1401 60 -54.2338
61 -55.9363 62 -54.3360 63 -54.5156 64 -55.3604 65 -54.6258
66 -54.4709 67 -57.1767 68 -55.3524 69 -55.3509 70 -57.2356
71 -55.1943 72 -55.2966 73 -55.3418 74 -55.2729 75 -57.2831
76 -57.1328 77 -55.2717 78 -54.1370 79 -54.1874 80 -55.7149
81 -54.0974 82 -54.1516 83 -56.4186 84 -54.9941 85 -54.9814
86 -56.0063 87 -55.1465 88 -54.5887 89 -57.8303 90 -55.5592
91 -55.5650 92 -57.6790 93 -55.3724 94 -55.4004 95 -55.3806
96 -55.3614 97 -57.3056 98 -57.2505 99 -55.3923 100 -54.4951
101 -54.3794 102 -55.8126 103 -54.2615 104 -54.4744 105 -55.4064
106 -53.7328 107 -53.7996 108 -53.6001 109 -53.9287 110 -53.9958
111 -70.2292 112 -70.5701 113 -70.8676 114 -70.8215 115 -70.6467
116 -70.5288 117 -70.5472 118 -70.6530 119 -71.1471 120 -70.7561
121 -77.2364 122 -75.7983 123 -75.7693 124 -75.8997 125 -75.9597
126 -76.8232 127 -76.0546 128 -76.1466 129 -76.1043 130 -76.1110
131 -77.2645 132 -76.0444 133 -75.8957 134 -75.4914 135 -75.7257
136 -77.1654 137 -75.8105 138 -75.9723 139 -75.9717 140 -75.8435
141 -77.0742 142 -76.6562 143 -76.4047 144 -76.0216 145 -75.9418
146 -37.9129 147 -38.0619 148 -37.5853 149 -37.5928 150 -37.7175
151 -37.7368 152 -37.4417 153 -37.4621 154 -37.7122 155 -37.6181
156 -38.3664 157 -38.1764 158 -37.2390 159 -37.3712 160 -36.9301
161 -37.2496 162 -37.2914 163 -37.3824 164 -37.5373 165 -37.3936
166 -38.2450 167 -38.0863 168 -37.1946 169 -37.6724 170 -37.3651
171 -37.3997 172 -37.5764 173 -37.6806 174 -37.9856 175 -37.8308
176 -38.1370 177 -38.2270 178 -37.2408 179 -37.6444 180 -37.3324
181 -37.1632 182 -37.8339 183 -38.0652 184 -38.1345 185 -37.7081
186 -38.2908 187 -38.3273 188 -37.6580 189 -37.6960 190 -37.5550
191 -37.7702 192 -36.8245 193 -36.9965 194 -37.2894 195 -37.5283
196 -39.8141 197 -36.7601
E-fermi : -0.3360 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9484 2.00000
2 -22.6495 2.00000
3 -22.6403 2.00000
4 -22.5886 2.00000
5 -22.5824 2.00000
6 -22.5326 2.00000
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116 -10.2266 2.00000
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120 -10.0570 2.00000
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122 -9.9602 2.00000
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128 -9.3714 2.00000
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167 -7.0959 2.00000
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215 -5.8709 2.00000
216 -5.8604 2.00000
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258 -4.7902 2.00000
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260 -4.7363 2.00000
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270 -4.2699 2.00000
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286 -3.3523 2.00000
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290 -2.9382 2.00000
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342 -0.8520 2.00161
343 -0.6796 2.03554
344 -0.6009 2.06825
345 -0.4971 1.98298
346 -0.4737 1.91162
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348 0.6368 -0.00000
349 0.8325 -0.00000
350 0.8937 -0.00000
351 1.0687 -0.00000
352 1.1935 -0.00000
353 1.6527 -0.00000
354 1.6735 -0.00000
355 1.8202 -0.00000
356 1.8434 -0.00000
357 1.8956 -0.00000
358 1.9613 -0.00000
359 1.9745 -0.00000
360 2.1629 -0.00000
361 2.2246 -0.00000
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363 2.9699 -0.00000
364 3.0664 -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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.450 -0.028 -0.317 -0.105 -0.003 -0.070
-4.354 2.231 0.284 0.050 0.243 0.067 0.002 0.046
-0.450 0.284 1.881 -0.204 0.249 0.203 -0.040 0.035
-0.028 0.050 -0.204 1.398 0.205 -0.040 0.119 0.027
-0.317 0.243 0.249 0.205 1.531 0.035 0.027 0.131
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-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3850.27296 -22.08264 -3007.30456 -194.73014 2220.17417 1112.35963
Hartree 5957.26627 9572.76795 6491.96635 -325.88539 1129.33928 206.65191
E(xc) -2772.78610 -2774.79637 -2772.44008 1.04477 5.72797 4.86039
Local -10745.16439-18284.13214-12180.42473 548.80307 -3279.66588 -1239.16530
n-local -1260.15747 -1258.87869 -1258.32783 -8.23578 -0.04014 -5.04558
augment 137.02341 139.37133 140.75489 -0.40325 2.32833 0.18622
Kinetic 11610.31334 11708.76924 11663.86072 -19.22515 -79.12243 -75.61594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9603476 -14.1637856 -17.0976939 1.3681350 -1.2586832 4.2313250
in kB -12.4899158 -9.3302345 -11.2629136 0.9012435 -0.8291434 2.7873378
external PRESSURE = -11.0276880 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.930E+01 0.622E+01 0.601E+02 -.185E-11 -.110E-11 0.323E-12 -.926E+01 -.620E+01 -.601E+02 -.232E-01 -.277E-01 -.272E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58610 5.97014 11.82680 0.009696 0.000283 0.008917
0.28717 6.66658 12.41756 0.000495 -0.002067 0.001294
0.37738 7.93703 11.83098 0.011106 -0.002387 0.011271
12.76659 8.05080 10.80181 0.003935 0.000751 0.001964
1.30725 8.87899 12.25628 -0.012788 -0.002011 -0.011461
2.12579 8.46602 13.30032 -0.007313 -0.009751 0.000320
2.04962 7.18596 0.46506 -0.013944 -0.007976 -0.000062
1.13364 6.23535 0.03069 -0.007325 -0.011500 0.003961
2.90359 7.15968 1.67946 0.004104 -0.007972 0.013434
3.02681 9.29750 0.72911 0.007811 0.002360 0.007073
3.66451 9.06211 3.09812 0.005951 0.003762 -0.013213
4.60289 10.08244 3.23879 0.003115 0.006687 0.000412
4.68385 10.80126 4.43280 0.007440 0.001888 -0.012062
3.82096 10.47751 5.47770 -0.000066 0.003113 -0.002020
2.88455 9.44451 5.34349 -0.006915 0.003049 0.011374
2.80664 8.73722 4.15815 0.002126 0.011387 0.004581
4.46762 12.27886 6.99380 0.015085 0.011611 0.006210
5.85607 12.37440 7.02716 0.016024 0.003210 -0.000599
6.44184 0.03152 7.59979 0.002397 0.001795 0.006259
5.63484 1.04400 8.12145 -0.003905 -0.017937 -0.008345
4.24181 0.95382 8.04561 -0.002174 0.011083 0.012252
3.66375 13.30383 7.47843 0.008079 0.011997 0.002360
7.18486 2.07123 9.81924 0.004602 0.000405 0.010358
7.30386 3.44368 10.38440 -0.013494 -0.009293 -0.007592
6.35020 4.25660 9.76364 -0.001957 -0.005163 -0.000314
5.66909 3.45659 8.72364 0.003676 0.012534 0.004146
6.14312 5.58831 10.10987 0.000680 -0.014585 -0.004819
7.00942 6.07261 11.08091 0.012234 0.012821 0.008483
7.98476 5.26810 11.67635 0.002761 0.020746 0.005304
8.15602 3.92240 11.37335 -0.010868 0.011193 -0.003546
8.83736 6.12719 12.52575 -0.003559 0.009766 -0.002988
7.20158 7.46795 11.55815 0.005132 0.008525 -0.002213
9.27118 8.58181 12.48098 -0.004518 -0.017491 0.005113
10.27646 8.53029 0.04892 0.008575 0.010137 0.004216
11.27311 9.49643 0.06150 -0.011113 -0.005412 0.000884
11.24750 10.53728 12.54051 0.011598 -0.001196 0.000950
10.21347 10.63201 11.60968 0.001111 -0.009049 0.008426
9.22614 9.65261 11.57408 0.011197 0.006994 -0.001084
12.61021 11.97433 0.37810 -0.004561 0.002663 0.001045
0.47898 12.09695 0.75563 0.011123 -0.004114 -0.001404
0.79707 12.49025 2.06152 0.004620 -0.003227 -0.009598
13.23690 12.79246 2.95136 0.001262 0.002307 0.008235
11.90346 12.77609 2.52036 -0.006943 0.000616 -0.004124
11.58506 12.35374 1.24679 -0.014133 -0.003867 -0.011206
12.57580 12.31265 5.24219 -0.006253 -0.005230 0.005449
12.62315 13.03220 6.51993 -0.000990 0.002010 0.000581
0.20901 0.47855 6.45720 0.002103 -0.003499 -0.001538
0.69964 0.52510 5.03549 0.004786 0.005194 0.007039
0.62596 1.16988 7.59138 0.014453 0.010159 -0.002517
13.32238 0.97079 8.73759 0.000015 -0.000739 -0.009866
12.15550 0.21179 8.70893 0.004198 0.006336 0.009124
11.79334 12.89751 7.62113 -0.009450 -0.009295 -0.009542
11.45633 0.32056 10.00084 0.007088 0.010121 0.007587
0.05006 1.49743 10.15178 -0.006050 -0.002294 0.009296
11.92493 1.47433 12.16534 0.003470 -0.004948 -0.016563
10.57571 1.48248 12.56483 0.000642 -0.001462 -0.004946
10.21249 1.92338 0.43226 -0.013893 0.005458 0.007207
11.18427 2.38999 1.31895 0.006963 -0.005814 -0.021368
12.52949 2.35621 0.94438 0.003241 0.011087 0.018590
12.90101 1.89011 13.09011 -0.003912 0.000995 0.002844
9.78433 3.38729 3.06604 -0.016832 0.008636 0.016409
8.84379 4.02788 2.25222 0.002103 -0.006496 0.017562
7.76960 4.70918 2.82976 -0.002652 0.000794 0.006066
7.62470 4.75508 4.21444 0.013373 -0.005528 -0.002376
8.56338 4.10154 5.02600 0.005275 -0.002548 0.004715
9.63256 3.41690 4.46063 -0.025999 0.013743 -0.007611
5.38109 5.38335 5.36422 0.018554 0.009437 -0.001367
5.10581 6.52407 6.31201 0.011337 -0.002763 -0.005957
6.21650 7.37686 6.30416 0.001235 -0.003703 -0.004554
7.16129 6.88806 5.27798 -0.000480 -0.002186 -0.003209
6.36747 8.45310 7.17475 -0.007392 0.001724 0.004915
5.30060 8.65732 8.03765 0.002161 0.009778 0.000752
4.14554 7.87396 7.99694 -0.000553 0.004222 0.002078
4.01508 6.77500 7.14482 0.000890 0.008010 0.004255
3.14651 8.49563 8.91151 -0.004169 -0.003135 -0.002325
5.10555 9.75500 9.01430 -0.009325 -0.009641 -0.008746
3.04605 10.78572 9.98333 0.007412 0.001581 0.000648
1.68529 10.94666 9.70103 0.003114 0.005075 0.002728
1.02094 12.11934 10.04768 -0.000644 0.009875 0.002413
1.72765 13.19490 10.59312 0.000568 -0.009669 -0.003932
3.05375 12.99233 10.98933 -0.003016 -0.000690 -0.001424
3.70568 11.79110 10.71145 0.001810 0.001677 0.000629
1.49913 3.64572 9.99025 0.018936 0.009022 -0.016491
0.09973 3.07137 10.15569 -0.006911 -0.007735 0.024536
12.56984 3.59385 9.17211 -0.010506 -0.005527 0.007770
12.96292 4.29624 8.08452 -0.012660 0.006066 -0.010766
0.89979 4.51278 7.79447 0.021202 0.011156 -0.031442
1.86107 4.17310 8.68346 -0.006410 -0.001178 -0.014962
11.06877 5.85176 7.88107 0.001155 -0.007572 0.000874
10.85978 6.98247 6.97344 -0.002061 0.011194 -0.003383
11.50306 6.70454 5.75871 0.005247 -0.005504 -0.010251
12.29002 5.45892 5.93632 0.004191 -0.008285 0.008478
11.38006 7.53734 4.64957 -0.014346 0.017765 0.000050
10.62556 8.68456 4.87395 0.001787 -0.004043 0.000771
10.10446 9.00886 6.12874 -0.003676 0.004872 -0.009761
10.17919 8.16478 7.22382 0.006061 -0.008001 -0.006268
9.33212 10.26049 6.01461 0.001170 -0.012154 0.006868
10.09844 9.67979 3.90383 0.006919 -0.015352 0.011369
8.61762 11.70529 4.14106 -0.019309 0.018369 -0.013954
7.81635 11.59299 3.00112 -0.002444 -0.011865 -0.009228
7.02453 12.66563 2.59125 0.003648 0.008505 0.004708
7.03853 0.38390 3.33519 0.006419 -0.011609 -0.001227
7.88124 0.50765 4.44556 -0.009013 -0.005055 -0.018523
8.67187 12.91573 4.84355 0.010393 -0.011650 0.014348
5.58896 1.74092 1.94064 0.016145 -0.005294 0.006128
4.40402 2.47297 2.05168 0.001093 -0.001361 0.023989
3.75126 2.87585 0.89032 0.002892 -0.001119 -0.030125
4.26262 2.54300 13.03564 -0.016302 0.007330 -0.022141
5.44555 1.80922 12.94883 -0.015457 0.006767 -0.013098
6.12910 1.41554 0.69465 -0.002522 -0.004356 0.004304
12.04687 6.86021 10.90796 0.008172 -0.008743 0.010708
3.40900 8.47728 1.82678 0.002473 -0.000330 0.008787
6.19804 2.15595 8.80224 0.009280 0.012308 0.012240
8.40377 7.46386 12.30997 -0.001058 -0.001950 -0.006585
13.41473 13.00483 4.34959 0.011028 0.002341 0.001350
12.28259 1.05951 10.84853 -0.004708 -0.001296 -0.011051
6.69390 5.63614 4.85770 -0.021084 -0.000669 0.009156
3.74929 9.66016 9.45330 0.003875 -0.013180 -0.011891
12.03824 5.02110 7.28195 0.006161 0.001636 -0.013936
9.31028 10.58505 4.65524 0.011737 -0.008642 0.008081
3.78090 11.10906 6.69537 -0.016961 -0.021993 -0.003931
12.15813 4.85049 12.07721 -0.002821 -0.000660 0.003146
12.52853 8.95076 10.00875 -0.000670 -0.003064 -0.002164
3.10128 6.23482 2.45266 -0.003874 0.005547 -0.001634
3.33811 10.46865 0.58159 0.002591 0.000863 -0.000042
12.28006 11.47820 12.52646 0.006498 0.002124 -0.005771
7.75880 1.05521 10.17123 -0.006516 0.005557 0.003108
4.81839 3.83114 7.92771 0.006685 -0.001074 0.004848
9.75460 5.77161 13.24812 0.005186 -0.002814 -0.002064
6.48903 8.43692 11.34241 0.006875 -0.000221 -0.005725
10.93393 2.76881 2.62984 0.012601 -0.007848 -0.005071
11.96599 11.27936 5.00129 0.004497 0.003938 -0.002394
1.53282 1.25850 4.53518 -0.000639 -0.004542 -0.000889
10.34360 13.33327 10.24642 -0.001682 0.001432 0.000302
2.26763 3.72954 10.95463 0.006172 -0.003815 0.006104
1.23333 1.01560 10.79231 0.002554 0.004118 0.000824
4.68175 4.43521 5.07524 -0.006774 -0.008966 -0.002455
8.16000 7.44493 4.84298 0.004383 0.007131 -0.001148
2.00753 8.09552 9.12321 0.003913 0.002433 0.000257
5.91700 10.59735 9.35006 0.000082 0.004226 0.000392
6.21920 1.46062 3.14045 -0.010655 0.026058 0.002888
10.51717 5.63888 8.95949 -0.007824 -0.002016 0.006851
13.03762 4.90061 5.15274 -0.001214 -0.004186 0.004716
8.77785 10.87278 6.92438 -0.004404 0.007274 0.003089
10.24365 9.71177 2.69686 -0.000518 -0.001540 -0.004082
1.34903 9.88420 11.84286 0.001083 -0.006260 0.002273
1.03719 5.25222 0.49286 -0.000928 0.010774 -0.001560
5.24577 10.34451 2.40084 -0.005849 -0.006458 0.006808
5.39702 11.61821 4.52777 -0.005576 -0.008301 0.001430
2.19853 9.23708 6.16555 0.005647 0.005260 -0.003580
2.06065 7.95185 4.04137 -0.008068 -0.003724 0.000433
6.49650 11.56511 6.68315 -0.003240 0.008248 0.006355
7.52572 0.08280 7.69058 -0.005424 0.004187 0.002509
3.62011 1.73851 8.47105 0.007887 -0.004766 -0.002491
2.58629 13.16396 7.47069 -0.007784 -0.001073 0.003783
5.38620 6.20606 9.62967 -0.001236 0.004570 -0.003863
8.93018 3.31525 11.84146 0.012133 -0.010853 0.011197
10.29442 7.73241 0.78311 -0.005650 0.002470 -0.000489
12.04813 9.45987 0.82555 -0.002175 -0.001732 -0.001602
10.17340 11.47047 10.91777 0.002848 0.004286 -0.009485
8.42394 9.73490 10.84197 -0.005368 -0.002831 -0.009677
1.27706 11.83339 0.06155 -0.007544 0.002564 0.002014
1.83881 12.51757 2.38228 0.002184 -0.001718 0.003813
11.10643 13.07064 3.20264 0.002083 -0.000531 -0.000640
10.54540 12.28929 0.92794 0.018370 0.002695 0.001827
1.49337 1.82788 7.56236 -0.008344 -0.009329 0.000731
10.92896 12.23138 7.65111 0.005303 0.005273 0.001377
9.80852 1.10969 11.88876 -0.000635 0.001263 -0.003966
9.16508 1.88014 0.73008 0.006053 0.000301 -0.002749
13.28976 2.67152 1.66157 -0.014780 -0.001312 -0.008075
0.48807 1.85175 12.83496 0.002780 -0.002171 -0.002075
8.98678 4.06255 1.17626 -0.002352 0.001076 -0.016135
7.05940 5.24184 2.19580 -0.007239 0.000431 -0.001945
8.46304 4.15518 6.11289 -0.002784 -0.001214 -0.012361
10.37688 2.91751 5.08266 0.001026 -0.001306 0.000180
7.24277 9.10238 7.18398 -0.003171 -0.001494 -0.000415
3.11774 6.16084 7.12804 -0.006034 -0.007942 -0.004948
1.10921 10.14845 9.24081 -0.007372 -0.012334 -0.007329
13.42384 12.14931 9.88018 0.000123 -0.002564 0.000288
3.58372 0.32230 11.50597 -0.002460 -0.005086 0.001150
4.74267 11.66605 11.01103 -0.004726 -0.005010 -0.001499
13.24585 3.37031 11.16829 0.004848 -0.000624 -0.016310
11.51452 3.42874 9.38411 0.000263 0.004831 -0.000246
1.16816 4.97894 6.84512 -0.007953 -0.011674 0.020156
2.91378 4.38185 8.49527 -0.006562 -0.006168 -0.001956
11.81245 7.29399 3.67863 0.000788 -0.004443 -0.001672
9.72926 8.40518 8.18704 -0.002323 -0.002341 0.011547
7.78773 10.65192 2.45165 -0.000871 0.013628 0.003610
6.36417 12.55110 1.73297 0.003103 0.003265 0.002326
7.87221 1.44474 4.99738 0.000609 0.011633 0.007147
9.30543 13.00695 5.72391 -0.003425 0.002351 -0.006636
4.02708 2.73072 3.04203 0.000328 0.002443 0.014173
2.83449 3.46172 0.97137 -0.001466 0.003411 0.006630
5.85373 1.52316 11.97928 -0.006654 -0.001730 0.003637
7.06434 0.86403 0.61170 0.006637 -0.005178 0.002133
11.26466 6.60425 10.29730 -0.008975 -0.001898 -0.004585
3.73446 2.86056 12.13781 0.010329 -0.008677 0.024941
-----------------------------------------------------------------------------------
total drift: 0.013678 -0.008178 0.009738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4443492385 eV
energy without entropy= -1428.4911624933 energy(sigma->0) = -1428.45995366
d Force = 0.4928641E-04[-0.296E-04, 0.128E-03] d Energy = 0.2196508E-04 0.273E-04
d Force =-0.2730691E+00[-0.273E+00,-0.273E+00] d Ewald =-0.2730693E+00 0.252E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2353584E-03 (-0.2939906E-02)
number of electron 692.0000087 magnetization
augmentation part 29.5145424 magnetization
free energy = -0.142844459175E+04 energy without entropy= -0.142849142903E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.5208018E-04 (-0.6860216E-04)
number of electron 692.0000087 magnetization
augmentation part 29.5144972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
0.8969
free energy = -0.142844464383E+04 energy without entropy= -0.142849147208E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) : 0.5435890E-05 (-0.1722801E-05)
number of electron 692.0000087 magnetization
augmentation part 29.5144972 magnetization
free energy = -0.142844463840E+04 energy without entropy= -0.142849147006E+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 -57.1055 2 -55.1930 3 -55.2085 4 -57.1229 5 -55.0487
6 -55.2581 7 -55.2739 8 -55.1604 9 -57.1972 10 -57.2203
11 -55.3187 12 -54.4018 13 -54.2825 14 -55.8355 15 -54.3379
16 -54.4529 17 -55.6417 18 -54.2211 19 -54.3179 20 -55.3638
21 -54.3741 22 -54.2085 23 -57.3813 24 -55.4909 25 -55.4858
26 -57.4247 27 -55.3885 28 -55.4966 29 -55.4640 30 -55.3114
31 -57.3603 32 -57.4050 33 -55.2763 34 -54.0778 35 -54.0297
36 -55.3932 37 -53.8467 38 -54.1079 39 -55.5347 40 -54.1031
41 -54.2685 42 -55.2151 43 -54.2287 44 -54.0855 45 -57.2677
46 -55.2956 47 -55.3744 48 -57.2593 49 -55.2417 50 -55.4478
51 -55.2185 52 -55.1664 53 -56.9068 54 -57.4605 55 -55.3337
56 -54.1598 57 -54.2505 58 -55.6585 59 -54.1396 60 -54.2338
61 -55.9356 62 -54.3362 63 -54.5160 64 -55.3609 65 -54.6258
66 -54.4709 67 -57.1770 68 -55.3526 69 -55.3508 70 -57.2359
71 -55.1939 72 -55.2964 73 -55.3419 74 -55.2734 75 -57.2833
76 -57.1323 77 -55.2720 78 -54.1375 79 -54.1878 80 -55.7149
81 -54.0975 82 -54.1517 83 -56.4197 84 -54.9934 85 -54.9810
86 -56.0063 87 -55.1467 88 -54.5893 89 -57.8310 90 -55.5590
91 -55.5649 92 -57.6795 93 -55.3724 94 -55.4003 95 -55.3809
96 -55.3615 97 -57.3052 98 -57.2497 99 -55.3929 100 -54.4954
101 -54.3797 102 -55.8122 103 -54.2622 104 -54.4749 105 -55.4057
106 -53.7320 107 -53.7990 108 -53.5994 109 -53.9281 110 -53.9953
111 -70.2287 112 -70.5707 113 -70.8656 114 -70.8224 115 -70.6469
116 -70.5301 117 -70.5485 118 -70.6535 119 -71.1490 120 -70.7546
121 -77.2359 122 -75.7975 123 -75.7695 124 -75.9003 125 -75.9603
126 -76.8250 127 -76.0546 128 -76.1464 129 -76.1045 130 -76.1112
131 -77.2615 132 -76.0451 133 -75.8958 134 -75.4908 135 -75.7275
136 -77.1647 137 -75.8093 138 -75.9724 139 -75.9716 140 -75.8428
141 -77.0742 142 -76.6569 143 -76.4049 144 -76.0209 145 -75.9407
146 -37.9132 147 -38.0651 148 -37.5855 149 -37.5938 150 -37.7191
151 -37.7348 152 -37.4427 153 -37.4630 154 -37.7144 155 -37.6162
156 -38.3658 157 -38.1742 158 -37.2373 159 -37.3708 160 -36.9299
161 -37.2488 162 -37.2941 163 -37.3833 164 -37.5362 165 -37.3954
166 -38.2478 167 -38.0880 168 -37.1944 169 -37.6750 170 -37.3673
171 -37.3988 172 -37.5742 173 -37.6808 174 -37.9864 175 -37.8275
176 -38.1354 177 -38.2271 178 -37.2398 179 -37.6451 180 -37.3320
181 -37.1629 182 -37.8357 183 -38.0662 184 -38.1410 185 -37.7092
186 -38.2893 187 -38.3259 188 -37.6595 189 -37.6946 190 -37.5545
191 -37.7738 192 -36.8270 193 -36.9960 194 -37.2889 195 -37.5271
196 -39.8113 197 -36.7623
E-fermi : -0.3362 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9490 2.00000
2 -22.6487 2.00000
3 -22.6391 2.00000
4 -22.5846 2.00000
5 -22.5824 2.00000
6 -22.5328 2.00000
7 -22.5068 2.00000
8 -22.4896 2.00000
9 -22.4226 2.00000
10 -22.3974 2.00000
11 -22.3559 2.00000
12 -22.3499 2.00000
13 -22.3096 2.00000
14 -22.2498 2.00000
15 -22.1796 2.00000
16 -22.0576 2.00000
17 -22.0427 2.00000
18 -21.9311 2.00000
19 -21.8826 2.00000
20 -21.8511 2.00000
21 -21.8392 2.00000
22 -21.8135 2.00000
23 -21.7570 2.00000
24 -21.6941 2.00000
25 -21.4667 2.00000
26 -20.2383 2.00000
27 -19.9087 2.00000
28 -19.8438 2.00000
29 -19.8343 2.00000
30 -19.7338 2.00000
31 -19.6957 2.00000
32 -19.6890 2.00000
33 -19.6518 2.00000
34 -19.6110 2.00000
35 -19.3381 2.00000
36 -18.1229 2.00000
37 -18.0573 2.00000
38 -17.9331 2.00000
39 -17.8913 2.00000
40 -17.7059 2.00000
41 -17.2420 2.00000
42 -17.0880 2.00000
43 -17.0721 2.00000
44 -16.9291 2.00000
45 -16.8597 2.00000
46 -16.8027 2.00000
47 -16.7242 2.00000
48 -16.6461 2.00000
49 -16.5494 2.00000
50 -16.3501 2.00000
51 -15.9772 2.00000
52 -15.9093 2.00000
53 -15.8161 2.00000
54 -15.7088 2.00000
55 -15.5780 2.00000
56 -15.3213 2.00000
57 -15.2336 2.00000
58 -15.2084 2.00000
59 -15.0301 2.00000
60 -14.9628 2.00000
61 -14.9472 2.00000
62 -14.7362 2.00000
63 -14.7047 2.00000
64 -14.6771 2.00000
65 -14.3789 2.00000
66 -14.2886 2.00000
67 -14.2450 2.00000
68 -14.1829 2.00000
69 -14.1502 2.00000
70 -14.1302 2.00000
71 -14.0423 2.00000
72 -13.9859 2.00000
73 -13.9428 2.00000
74 -13.9306 2.00000
75 -13.8822 2.00000
76 -13.8227 2.00000
77 -13.6652 2.00000
78 -13.5900 2.00000
79 -13.4461 2.00000
80 -13.3339 2.00000
81 -12.9964 2.00000
82 -12.8756 2.00000
83 -12.8435 2.00000
84 -12.7414 2.00000
85 -12.6144 2.00000
86 -12.5219 2.00000
87 -12.5072 2.00000
88 -12.4557 2.00000
89 -12.4020 2.00000
90 -12.2416 2.00000
91 -12.1306 2.00000
92 -11.9593 2.00000
93 -11.9229 2.00000
94 -11.6976 2.00000
95 -11.6587 2.00000
96 -11.5733 2.00000
97 -11.4181 2.00000
98 -11.4058 2.00000
99 -11.2716 2.00000
100 -11.1657 2.00000
101 -11.1264 2.00000
102 -11.0235 2.00000
103 -10.9956 2.00000
104 -10.9507 2.00000
105 -10.9343 2.00000
106 -10.8517 2.00000
107 -10.7887 2.00000
108 -10.6429 2.00000
109 -10.6081 2.00000
110 -10.5240 2.00000
111 -10.5004 2.00000
112 -10.4836 2.00000
113 -10.3746 2.00000
114 -10.3326 2.00000
115 -10.2922 2.00000
116 -10.2267 2.00000
117 -10.2179 2.00000
118 -10.1580 2.00000
119 -10.1334 2.00000
120 -10.0572 2.00000
121 -10.0058 2.00000
122 -9.9600 2.00000
123 -9.8723 2.00000
124 -9.7512 2.00000
125 -9.6657 2.00000
126 -9.5275 2.00000
127 -9.4226 2.00000
128 -9.3712 2.00000
129 -9.2815 2.00000
130 -9.1713 2.00000
131 -9.1320 2.00000
132 -9.0687 2.00000
133 -9.0575 2.00000
134 -8.9964 2.00000
135 -8.9038 2.00000
136 -8.8121 2.00000
137 -8.7704 2.00000
138 -8.7523 2.00000
139 -8.7400 2.00000
140 -8.6598 2.00000
141 -8.6503 2.00000
142 -8.4237 2.00000
143 -8.3563 2.00000
144 -8.3051 2.00000
145 -8.2365 2.00000
146 -8.0955 2.00000
147 -8.0619 2.00000
148 -8.0346 2.00000
149 -7.9675 2.00000
150 -7.8616 2.00000
151 -7.8180 2.00000
152 -7.8007 2.00000
153 -7.7505 2.00000
154 -7.7367 2.00000
155 -7.6705 2.00000
156 -7.6271 2.00000
157 -7.5834 2.00000
158 -7.5260 2.00000
159 -7.4823 2.00000
160 -7.3796 2.00000
161 -7.3436 2.00000
162 -7.2992 2.00000
163 -7.2540 2.00000
164 -7.1684 2.00000
165 -7.1491 2.00000
166 -7.1118 2.00000
167 -7.0957 2.00000
168 -7.0762 2.00000
169 -7.0705 2.00000
170 -7.0580 2.00000
171 -7.0052 2.00000
172 -6.9830 2.00000
173 -6.9710 2.00000
174 -6.9596 2.00000
175 -6.9200 2.00000
176 -6.8875 2.00000
177 -6.8673 2.00000
178 -6.8466 2.00000
179 -6.8093 2.00000
180 -6.7745 2.00000
181 -6.7658 2.00000
182 -6.7484 2.00000
183 -6.6998 2.00000
184 -6.6911 2.00000
185 -6.6417 2.00000
186 -6.6372 2.00000
187 -6.6134 2.00000
188 -6.5893 2.00000
189 -6.5381 2.00000
190 -6.5245 2.00000
191 -6.4718 2.00000
192 -6.4325 2.00000
193 -6.4112 2.00000
194 -6.3888 2.00000
195 -6.3512 2.00000
196 -6.3334 2.00000
197 -6.3289 2.00000
198 -6.3110 2.00000
199 -6.2907 2.00000
200 -6.2461 2.00000
201 -6.2272 2.00000
202 -6.1818 2.00000
203 -6.1457 2.00000
204 -6.1333 2.00000
205 -6.1008 2.00000
206 -6.0775 2.00000
207 -6.0638 2.00000
208 -6.0536 2.00000
209 -6.0058 2.00000
210 -5.9793 2.00000
211 -5.9618 2.00000
212 -5.9480 2.00000
213 -5.9057 2.00000
214 -5.8956 2.00000
215 -5.8711 2.00000
216 -5.8606 2.00000
217 -5.8448 2.00000
218 -5.8191 2.00000
219 -5.8079 2.00000
220 -5.7788 2.00000
221 -5.7517 2.00000
222 -5.7243 2.00000
223 -5.7063 2.00000
224 -5.6624 2.00000
225 -5.6427 2.00000
226 -5.6308 2.00000
227 -5.5918 2.00000
228 -5.5702 2.00000
229 -5.5281 2.00000
230 -5.5020 2.00000
231 -5.4878 2.00000
232 -5.4695 2.00000
233 -5.4614 2.00000
234 -5.4143 2.00000
235 -5.4045 2.00000
236 -5.3523 2.00000
237 -5.3240 2.00000
238 -5.3061 2.00000
239 -5.2762 2.00000
240 -5.2569 2.00000
241 -5.2358 2.00000
242 -5.2082 2.00000
243 -5.1868 2.00000
244 -5.1546 2.00000
245 -5.1302 2.00000
246 -5.1249 2.00000
247 -5.0739 2.00000
248 -5.0542 2.00000
249 -5.0455 2.00000
250 -5.0304 2.00000
251 -5.0099 2.00000
252 -4.9603 2.00000
253 -4.9301 2.00000
254 -4.9161 2.00000
255 -4.8872 2.00000
256 -4.8659 2.00000
257 -4.8018 2.00000
258 -4.7902 2.00000
259 -4.7709 2.00000
260 -4.7364 2.00000
261 -4.7222 2.00000
262 -4.6824 2.00000
263 -4.6471 2.00000
264 -4.5964 2.00000
265 -4.5801 2.00000
266 -4.5149 2.00000
267 -4.4405 2.00000
268 -4.3511 2.00000
269 -4.2882 2.00000
270 -4.2701 2.00000
271 -4.2501 2.00000
272 -4.1004 2.00000
273 -4.0986 2.00000
274 -4.0607 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
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0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.119 -4.354 -0.450 -0.028 -0.317 -0.105 -0.003 -0.070
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3850.56941 -22.53310 -3006.93441 -194.27885 2220.27784 1112.33633
Hartree 5957.15153 9572.40993 6492.05538 -325.71491 1129.34698 206.65747
E(xc) -2772.78428 -2774.79444 -2772.43473 1.04596 5.72826 4.86068
Local -10744.78804-18283.32422-12180.85962 548.22200 -3279.74475 -1239.15314
n-local -1260.14980 -1258.86568 -1258.32810 -8.23528 -0.04115 -5.04735
augment 137.02360 139.37043 140.75447 -0.40404 2.32738 0.18531
Kinetic 11610.31579 11708.75521 11663.81329 -19.25692 -79.13977 -75.61245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9830718 -14.1643210 -17.1161860 1.3779647 -1.2452056 4.2268513
in kB -12.5048851 -9.3305873 -11.2750951 0.9077188 -0.8202652 2.7843908
external PRESSURE = -11.0368558 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.279E+02 -.332E+02 -.466E+02 0.312E+02 0.337E+02 0.513E+02 -.335E+01 -.478E+00 -.476E+01 0.188E-03 0.148E-03 0.121E-03
0.375E+02 -.157E+02 -.442E+02 -.395E+02 0.172E+02 0.495E+02 0.204E+01 -.142E+01 -.536E+01 -.725E-03 -.229E-03 -.793E-04
0.438E+02 -.293E+02 -.177E+02 -.487E+02 0.324E+02 0.182E+02 0.482E+01 -.311E+01 -.453E+00 -.144E-03 -.130E-03 -.370E-03
-.139E+02 0.264E+02 0.247E+02 0.161E+02 -.279E+02 -.298E+02 -.216E+01 0.156E+01 0.508E+01 0.258E-03 0.339E-03 -.794E-04
-.399E+02 0.363E+02 0.208E+02 0.448E+02 -.392E+02 -.214E+02 -.494E+01 0.293E+01 0.503E+00 0.418E-04 0.726E-04 -.975E-04
0.561E+02 0.294E+01 0.316E+02 -.617E+02 -.480E+01 -.359E+02 0.557E+01 0.187E+01 0.432E+01 0.216E-03 0.583E-03 -.202E-03
0.950E+01 -.177E+02 0.173E+02 -.124E+02 0.195E+02 -.222E+02 0.295E+01 -.178E+01 0.484E+01 0.112E-03 0.338E-03 -.764E-03
-----------------------------------------------------------------------------------------------
0.926E+01 0.621E+01 0.601E+02 -.407E-12 0.147E-11 0.309E-12 -.929E+01 -.624E+01 -.601E+02 0.325E-01 0.142E-01 0.253E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58614 5.96991 11.82707 0.006514 -0.001888 0.008181
0.28716 6.66635 12.41778 0.002129 -0.003039 0.003997
0.37752 7.93678 11.83116 0.003339 -0.004191 0.005208
12.76664 8.05059 10.80190 0.005295 -0.003044 0.004238
1.30720 8.87876 12.25621 -0.005363 -0.005297 -0.002752
2.12574 8.46583 13.30041 -0.007487 -0.008535 -0.000556
2.04950 7.18580 0.46521 -0.011597 -0.006210 0.004592
1.13354 6.23512 0.03104 -0.009003 -0.007067 -0.000346
2.90348 7.15958 1.67974 0.002270 -0.004564 0.006629
3.02688 9.29733 0.72922 0.004066 -0.003273 0.002728
3.66440 9.06208 3.09799 0.007897 0.008406 -0.002020
4.60289 10.08242 3.23882 0.001866 0.003679 -0.002037
4.68402 10.80131 4.43269 0.001694 0.000299 -0.004864
3.82097 10.47775 5.47768 -0.001124 -0.001621 -0.004945
2.88447 9.44474 5.34361 -0.001839 0.006372 0.002683
2.80654 8.73749 4.15823 -0.000554 0.006833 0.000241
4.46778 12.27900 6.99384 0.012058 0.006483 0.006431
5.85624 12.37449 7.02730 0.012048 0.004514 -0.000397
6.44196 0.03159 7.60004 0.004493 -0.002366 0.004812
5.63486 1.04385 8.12162 0.000059 -0.004273 -0.000499
4.24184 0.95390 8.04589 0.002253 0.005094 0.008884
3.66393 13.30391 7.47857 0.000967 0.011110 0.002397
7.18490 2.07130 9.81966 0.000010 0.000741 0.005485
7.30376 3.44367 10.38463 -0.008146 -0.004111 -0.000320
6.35028 4.25662 9.76381 -0.004806 -0.002147 -0.002597
5.66926 3.45675 8.72373 0.006100 0.006604 0.006105
6.14318 5.58831 10.10983 0.004880 -0.008022 0.000520
7.00961 6.07284 11.08096 0.003983 0.010759 0.001301
7.98480 5.26841 11.67655 0.002222 0.012767 0.002284
8.15589 3.92260 11.37359 -0.006843 0.006399 -0.000764
8.83740 6.12743 12.52582 -0.001194 0.007507 -0.000530
7.20174 7.46819 11.55805 0.004053 0.007927 -0.003396
9.27130 8.58185 12.48086 -0.001225 -0.009521 0.003559
10.27653 8.53059 0.04896 0.000354 0.001741 0.002799
11.27308 9.49653 0.06149 -0.001650 0.003079 0.001921
11.24780 10.53736 12.54038 0.009295 -0.003869 0.000794
10.21377 10.63193 11.60950 0.008578 0.000464 0.003936
9.22654 9.65277 11.57381 0.003204 -0.005570 0.000603
12.61035 11.97437 0.37804 -0.001871 0.002842 -0.000918
0.47922 12.09689 0.75557 0.003494 -0.002982 0.001812
0.79723 12.49013 2.06147 0.004624 -0.002591 -0.006118
13.23710 12.79240 2.95146 -0.001412 0.001355 -0.000546
11.90360 12.77610 2.52026 -0.004845 0.000290 -0.005202
11.58509 12.35379 1.24660 -0.002680 -0.002547 -0.005425
12.57584 12.31264 5.24211 -0.002466 -0.001321 0.006948
12.62323 13.03221 6.51986 -0.003627 0.001034 0.001013
0.20911 0.47847 6.45711 0.005622 0.001394 0.004148
0.69981 0.52504 5.03547 0.002753 0.002338 0.007609
0.62617 1.16997 7.59133 0.004633 0.001024 -0.005129
13.32244 0.97081 8.73751 0.002579 0.003280 -0.008878
12.15549 0.21200 8.70893 0.001245 -0.000482 -0.000274
11.79323 12.89756 7.62095 -0.001417 0.001230 -0.001718
11.45638 0.32074 10.00088 0.003694 0.006380 0.000637
0.05006 1.49756 10.15178 -0.003906 -0.005106 0.005760
11.92502 1.47431 12.16512 -0.000366 -0.002254 -0.008046
10.57574 1.48247 12.56471 -0.002124 -0.000789 -0.002518
10.21227 1.92336 0.43225 -0.002542 0.002792 -0.003893
11.18422 2.38991 1.31868 0.001309 -0.002170 -0.009460
12.52940 2.35625 0.94449 0.000840 0.005060 0.002038
12.90097 1.89013 13.09011 -0.002282 0.000833 0.002702
9.78411 3.38732 3.06603 -0.007851 0.003633 0.009769
8.84368 4.02788 2.25233 0.000335 -0.003513 0.004268
7.76950 4.70926 2.82977 -0.003932 0.001715 0.002153
7.62470 4.75509 4.21434 0.007782 -0.001940 0.002983
8.56339 4.10153 5.02594 -0.002016 0.001882 0.002320
9.63229 3.41699 4.46042 -0.012735 0.005144 0.002971
5.38108 5.38348 5.36411 0.007856 -0.003710 -0.003787
5.10577 6.52400 6.31189 0.006403 0.000197 -0.002263
6.21636 7.37678 6.30407 0.002197 0.000941 -0.002859
7.16110 6.88806 5.27785 0.003305 0.001948 -0.001863
6.36725 8.45312 7.17470 -0.005339 0.000646 0.002281
5.30043 8.65734 8.03759 0.001528 0.008511 -0.000118
4.14535 7.87392 7.99688 0.001066 0.005223 0.001383
4.01496 6.77503 7.14473 -0.000451 0.004538 0.002130
3.14637 8.49558 8.91150 -0.005688 -0.004797 -0.002994
5.10534 9.75496 9.01423 -0.004208 -0.005917 -0.007216
3.04595 10.78569 9.98342 0.006835 -0.001616 -0.001530
1.68521 10.94670 9.70106 0.000409 0.000967 0.000483
1.02087 12.11943 10.04767 -0.002647 0.004999 -0.000186
1.72757 13.19480 10.59309 0.002193 -0.001706 -0.000752
3.05364 12.99224 10.98941 -0.001968 -0.001672 -0.000958
3.70559 11.79101 10.71156 0.001348 0.001991 0.001726
1.49951 3.64567 9.99001 0.002009 0.007197 -0.022137
0.09976 3.07140 10.15578 -0.001370 -0.008479 0.012617
12.56975 3.59379 9.17215 -0.002572 0.001998 -0.000529
12.96271 4.29626 8.08434 -0.001026 0.000312 -0.006654
0.89993 4.51269 7.79389 0.006422 0.001075 -0.012626
1.86108 4.17297 8.68303 -0.004607 -0.001944 -0.016414
11.06874 5.85163 7.88103 -0.003263 -0.002344 -0.001465
10.85959 6.98245 6.97338 0.005668 0.001247 -0.007201
11.50302 6.70441 5.75855 0.000509 -0.001871 -0.006340
12.28997 5.45877 5.93628 0.002969 -0.005039 0.002638
11.37981 7.53741 4.64951 -0.006254 0.006523 -0.003949
10.62548 8.68449 4.87395 -0.002047 0.001958 0.001327
10.10438 9.00885 6.12869 -0.003041 -0.000941 -0.004508
10.17915 8.16462 7.22376 0.000178 -0.002172 -0.001493
9.33204 10.26027 6.01470 -0.002813 -0.000836 0.006806
10.09842 9.67978 3.90393 0.006200 -0.012427 0.002461
8.61743 11.70558 4.14102 -0.007594 0.001059 -0.005225
7.81633 11.59290 3.00115 -0.006519 0.002090 -0.007899
7.02461 12.66585 2.59144 0.002070 -0.001179 -0.001901
7.03860 0.38399 3.33523 0.001816 -0.003394 -0.000653
7.88115 0.50769 4.44546 0.002576 -0.004360 -0.004005
8.67195 12.91570 4.84379 -0.002625 -0.002380 0.000859
5.58922 1.74083 1.94077 0.003262 0.004730 0.006992
4.40425 2.47306 2.05208 -0.001224 -0.000283 -0.000520
3.75123 2.87591 0.89034 0.005979 -0.002382 -0.011773
4.26226 2.54303 13.03569 -0.004746 -0.000200 -0.016558
5.44525 1.80915 12.94881 -0.014627 0.005794 -0.003740
6.12907 1.41546 0.69472 -0.002732 -0.004600 -0.004416
12.04694 6.85991 10.90819 0.001799 -0.007153 0.003767
3.40901 8.47710 1.82689 0.002016 0.001962 0.006504
6.19820 2.15610 8.80253 0.004589 0.003302 0.005820
8.40384 7.46405 12.30987 0.002379 -0.000987 -0.004340
13.41497 13.00478 4.34954 0.007679 0.000039 0.004048
12.28263 1.05953 10.84833 -0.003939 0.001822 -0.002837
6.69365 5.63618 4.85768 -0.009961 -0.003654 0.002907
3.74917 9.66003 9.45326 0.001967 -0.008596 -0.009011
12.03818 5.02109 7.28176 0.005544 -0.000680 -0.007918
9.31032 10.58509 4.65534 0.008727 -0.005987 0.004314
3.78079 11.10903 6.69537 -0.010470 -0.012048 -0.000921
12.15801 4.85028 12.07749 -0.000617 0.003442 0.003201
12.52858 8.95042 10.00871 -0.000411 -0.001350 -0.003319
3.10117 6.23482 2.45292 -0.004181 0.002256 0.001439
3.33816 10.46841 0.58145 0.004924 0.004520 0.001006
12.28037 11.47827 12.52626 0.003637 0.000366 -0.001047
7.75870 1.05528 10.17169 -0.004919 0.002179 0.004250
4.81865 3.83114 7.92771 0.002995 0.002118 0.001127
9.75461 5.77178 13.24823 0.003014 -0.001490 -0.003575
6.48921 8.43718 11.34226 0.007413 -0.000913 -0.006263
10.93388 2.76866 2.62975 0.007850 -0.004960 -0.002905
11.96606 11.27940 5.00126 0.002571 0.000613 -0.003733
1.53300 1.25835 4.53518 0.001833 -0.002337 -0.001435
10.34357 13.33342 10.24628 -0.000282 0.002574 0.001934
2.26783 3.72960 10.95426 0.013651 -0.003239 0.014324
1.23335 1.01567 10.79231 0.002879 0.001225 0.000487
4.68164 4.43519 5.07511 0.000006 0.000958 0.000299
8.15988 7.44504 4.84296 0.000802 0.004002 -0.001211
2.00739 8.09543 9.12325 0.005815 0.003209 0.000107
5.91680 10.59737 9.35006 -0.002023 0.002106 -0.001197
6.21930 1.46103 3.14050 -0.001446 0.013474 0.005411
10.51707 5.63873 8.95941 -0.006242 -0.002598 0.006213
13.03747 4.90047 5.15256 -0.001852 -0.004293 0.007070
8.77778 10.87284 6.92442 -0.001560 0.002106 0.000193
10.24367 9.71182 2.69686 -0.001031 -0.001911 0.002822
1.34906 9.88382 11.84282 0.000977 -0.001654 -0.000089
1.03704 5.25217 0.49322 -0.001190 0.007179 0.000538
5.24583 10.34439 2.40098 -0.004027 -0.005860 0.004204
5.39713 11.61820 4.52781 -0.003589 -0.006883 0.000550
2.19850 9.23743 6.16549 0.002168 0.004310 0.000948
2.06045 7.95202 4.04139 -0.005678 -0.000465 0.001558
6.49656 11.56528 6.68328 -0.000465 0.005377 0.005320
7.52586 0.08283 7.69083 -0.005982 0.004767 0.002972
3.62031 1.73854 8.47124 0.004824 -0.001217 -0.000146
2.58633 13.16405 7.47075 -0.003457 -0.000925 0.003824
5.38632 6.20618 9.62951 0.000610 0.002580 -0.002976
8.93012 3.31533 11.84189 0.007209 -0.006970 0.008418
10.29430 7.73273 0.78324 -0.005111 0.003700 -0.000827
12.04809 9.46010 0.82564 -0.003562 -0.002133 -0.002500
10.17387 11.47042 10.91744 0.002998 0.001191 -0.007220
8.42434 9.73483 10.84157 -0.003174 -0.001873 -0.008538
1.27715 11.83332 0.06156 -0.004036 0.001500 -0.000797
1.83895 12.51741 2.38232 0.002261 -0.001798 0.003369
11.10657 13.07064 3.20253 0.001428 -0.000034 0.000001
10.54566 12.28935 0.92778 0.010910 0.002572 -0.000401
1.49346 1.82777 7.56227 -0.003221 -0.005342 0.000838
10.92897 12.23160 7.65102 0.000337 0.001409 0.000982
9.80852 1.10965 11.88865 0.000062 0.001592 -0.003799
9.16503 1.88005 0.72997 0.000722 0.000292 -0.000896
13.28948 2.67148 1.66147 -0.008638 0.001526 -0.001321
0.48807 1.85170 12.83492 0.001384 -0.001570 -0.000996
8.98667 4.06255 1.17612 -0.003270 0.000815 -0.007953
7.05929 5.24191 2.19569 -0.005365 -0.000928 0.000184
8.46296 4.15515 6.11272 -0.002471 -0.001268 -0.008883
10.37685 2.91747 5.08254 -0.004482 0.002221 -0.004355
7.24259 9.10242 7.18391 -0.004026 -0.001885 -0.000541
3.11757 6.16081 7.12786 -0.003455 -0.005934 -0.004829
1.10898 10.14840 9.24075 -0.004075 -0.008100 -0.004801
13.42378 12.14940 9.88009 0.000618 -0.002331 0.000347
3.58364 0.32216 11.50612 -0.002838 -0.004833 0.001256
4.74252 11.66584 11.01127 -0.004217 -0.004713 -0.001325
13.24605 3.37042 11.16806 0.002743 0.001630 -0.007723
11.51452 3.42890 9.38414 -0.003924 0.003805 0.001366
1.16809 4.97859 6.84492 -0.003814 -0.005517 0.006506
2.91376 4.38150 8.49482 -0.004533 -0.005568 -0.003026
11.81223 7.29397 3.67844 -0.001328 -0.002761 0.001814
9.72915 8.40499 8.18711 -0.000458 -0.003192 0.007274
7.78770 10.65203 2.45167 -0.000747 0.009352 0.001687
6.36424 12.55128 1.73313 0.003300 0.003928 0.002814
7.87234 1.44479 4.99752 -0.000434 0.008162 0.003794
9.30547 13.00695 5.72388 0.000326 0.002678 -0.000784
4.02732 2.73096 3.04218 -0.000519 0.003572 0.019511
2.83449 3.46189 0.97159 -0.000344 0.002659 0.006551
5.85345 1.52295 11.97937 -0.006412 -0.002187 0.001145
7.06438 0.86389 0.61171 0.003938 -0.003563 0.001507
11.26462 6.60392 10.29731 -0.002897 -0.000512 0.000635
3.73424 2.86035 12.13807 0.004697 -0.005276 0.016804
-----------------------------------------------------------------------------------
total drift: 0.003926 -0.018024 0.003999
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4446383970 eV
energy without entropy= -1428.4914700589 energy(sigma->0) = -1428.46024895
d Force = 0.2928868E-03[ 0.202E-03, 0.384E-03] d Energy = 0.2891585E-03 0.373E-05
d Force = 0.3767676E+00[ 0.377E+00, 0.377E+00] d Ewald = 0.3767677E+00-0.619E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000289 1 .order -0.000293 -0.000384 -0.000202
(g-gl).g = 0.103E-02 g.g = 0.185E-02 gl.gl = 0.210E-02
g(Force) = 0.185E-02 g(Stress)= 0.000E+00 ortho = 0.193E-03
gamma = 0.49059
trial = 0.19784
opt step = 0.41599 (harmonic = 0.41599) maximal distance =0.00097438
next E = -1428.444753 (d E = -0.00040)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.5048539E-04 (-0.3484125E-02)
number of electron 692.0000088 magnetization
augmentation part 29.5141779 magnetization
free energy = -0.142844469432E+04 energy without entropy= -0.142849152640E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.5194712E-04 (-0.7454796E-04)
number of electron 692.0000088 magnetization
augmentation part 29.5141306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
1.0130
free energy = -0.142844474627E+04 energy without entropy= -0.142849157873E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) : 0.5326583E-05 (-0.2299274E-05)
number of electron 692.0000088 magnetization
augmentation part 29.5141306 magnetization
free energy = -0.142844474094E+04 energy without entropy= -0.142849158003E+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 -57.1052 2 -55.1931 3 -55.2084 4 -57.1230 5 -55.0484
6 -55.2580 7 -55.2737 8 -55.1602 9 -57.1973 10 -57.2204
11 -55.3182 12 -54.4013 13 -54.2820 14 -55.8351 15 -54.3370
16 -54.4526 17 -55.6418 18 -54.2216 19 -54.3182 20 -55.3640
21 -54.3744 22 -54.2091 23 -57.3810 24 -55.4906 25 -55.4857
26 -57.4243 27 -55.3888 28 -55.4968 29 -55.4640 30 -55.3116
31 -57.3605 32 -57.4053 33 -55.2765 34 -54.0778 35 -54.0298
36 -55.3935 37 -53.8467 38 -54.1081 39 -55.5351 40 -54.1034
41 -54.2687 42 -55.2155 43 -54.2292 44 -54.0859 45 -57.2678
46 -55.2955 47 -55.3744 48 -57.2591 49 -55.2417 50 -55.4476
51 -55.2183 52 -55.1665 53 -56.9066 54 -57.4601 55 -55.3336
56 -54.1598 57 -54.2502 58 -55.6578 59 -54.1390 60 -54.2339
61 -55.9347 62 -54.3362 63 -54.5161 64 -55.3613 65 -54.6258
66 -54.4711 67 -57.1766 68 -55.3525 69 -55.3506 70 -57.2361
71 -55.1939 72 -55.2963 73 -55.3418 74 -55.2736 75 -57.2835
76 -57.1322 77 -55.2725 78 -54.1382 79 -54.1881 80 -55.7150
81 -54.0979 82 -54.1522 83 -56.4208 84 -54.9930 85 -54.9811
86 -56.0069 87 -55.1470 88 -54.5897 89 -57.8318 90 -55.5590
91 -55.5650 92 -57.6799 93 -55.3725 94 -55.4002 95 -55.3813
96 -55.3617 97 -57.3050 98 -57.2493 99 -55.3933 100 -54.4958
101 -54.3800 102 -55.8116 103 -54.2626 104 -54.4751 105 -55.4049
106 -53.7312 107 -53.7987 108 -53.5987 109 -53.9279 110 -53.9950
111 -70.2284 112 -70.5711 113 -70.8641 114 -70.8232 115 -70.6469
116 -70.5313 117 -70.5495 118 -70.6540 119 -71.1507 120 -70.7535
121 -77.2357 122 -75.7968 123 -75.7701 124 -75.9008 125 -75.9607
126 -76.8260 127 -76.0545 128 -76.1465 129 -76.1047 130 -76.1113
131 -77.2587 132 -76.0457 133 -75.8958 134 -75.4901 135 -75.7295
136 -77.1642 137 -75.8076 138 -75.9725 139 -75.9714 140 -75.8422
141 -77.0738 142 -76.6577 143 -76.4048 144 -76.0202 145 -75.9398
146 -37.9149 147 -38.0667 148 -37.5857 149 -37.5943 150 -37.7205
151 -37.7329 152 -37.4439 153 -37.4634 154 -37.7167 155 -37.6150
156 -38.3651 157 -38.1719 158 -37.2367 159 -37.3701 160 -36.9287
161 -37.2482 162 -37.2960 163 -37.3831 164 -37.5362 165 -37.3982
166 -38.2500 167 -38.0899 168 -37.1935 169 -37.6772 170 -37.3704
171 -37.3978 172 -37.5717 173 -37.6804 174 -37.9879 175 -37.8248
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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 904.81754 904.81754 904.81754
Ewald -3850.89619 -23.02976 -3006.52602 -193.78105 2220.39229 1112.31056
Hartree 5957.03186 9572.02481 6492.15359 -325.53560 1129.34977 206.66148
E(xc) -2772.78236 -2774.79217 -2772.42940 1.04723 5.72851 4.86083
Local -10744.38495-18282.44673-12181.33167 547.59773 -3279.82513 -1239.13700
n-local -1260.14206 -1258.85241 -1258.32921 -8.24041 -0.03880 -5.05060
augment 137.02322 139.36908 140.75302 -0.40473 2.32675 0.18447
Kinetic 11610.32364 11708.74648 11663.76173 -19.28663 -79.15574 -75.60667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0092865 -14.1631483 -17.1304196 1.3965426 -1.2223452 4.2230739
in kB -12.5221538 -9.3298147 -11.2844713 0.9199567 -0.8052061 2.7819024
external PRESSURE = -11.0454799 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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0.393E+02 -.225E+02 0.311E+01 -.434E+02 0.259E+02 -.572E+01 0.412E+01 -.335E+01 0.260E+01 -.969E-04 -.101E-03 0.248E-03
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0.757E+02 -.185E+01 0.870E+01 -.813E+02 0.150E+01 -.104E+02 0.560E+01 0.353E+00 0.168E+01 -.209E-03 -.213E-03 0.342E-03
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0.481E+02 0.325E+02 -.580E+01 -.528E+02 -.361E+02 0.603E+01 0.469E+01 0.361E+01 -.222E+00 0.920E-04 -.355E-03 0.144E-03
0.655E+02 0.179E+02 0.124E+02 -.697E+02 -.200E+02 -.162E+02 0.418E+01 0.217E+01 0.375E+01 0.148E-03 -.843E-04 0.165E-03
0.652E+02 0.129E+02 -.856E+01 -.708E+02 -.132E+02 0.101E+02 0.557E+01 0.260E+00 -.157E+01 0.169E-03 -.221E-04 0.312E-03
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0.106E+02 -.671E+01 0.422E+02 -.976E+01 0.701E+01 -.481E+02 -.829E+00 -.292E+00 0.588E+01 0.270E-03 0.629E-04 0.310E-03
0.478E+02 -.337E+02 0.472E+02 -.516E+02 0.365E+02 -.506E+02 0.380E+01 -.282E+01 0.337E+01 0.342E-03 0.201E-03 0.110E-04
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0.555E+02 0.316E+02 0.180E+02 -.603E+02 -.350E+02 -.181E+02 0.487E+01 0.336E+01 0.962E-01 0.124E-03 -.230E-04 0.396E-03
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0.561E+02 0.293E+01 0.316E+02 -.617E+02 -.480E+01 -.359E+02 0.557E+01 0.186E+01 0.432E+01 0.952E-04 0.620E-03 -.275E-03
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-----------------------------------------------------------------------------------------------
0.929E+01 0.624E+01 0.602E+02 0.192E-11 -.178E-13 0.668E-12 -.932E+01 -.627E+01 -.602E+02 0.304E-01 0.117E-01 0.217E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58617 5.96965 11.82736 0.003367 -0.004211 0.007470
0.28715 6.66609 12.41802 0.004052 -0.004581 0.006523
0.37767 7.93650 11.83137 -0.006040 -0.006806 -0.001764
12.76669 8.05035 10.80199 0.006569 -0.007380 0.006299
1.30714 8.87851 12.25614 0.002962 -0.007858 0.006865
2.12569 8.46562 13.30052 -0.007800 -0.007496 -0.001610
2.04937 7.18562 0.46538 -0.008666 -0.004558 0.008637
1.13342 6.23488 0.03144 -0.010670 -0.001933 -0.006402
2.90336 7.15947 1.68005 0.000233 -0.001419 -0.001002
3.02695 9.29715 0.72934 -0.000044 -0.008674 -0.001991
3.66429 9.06206 3.09786 0.010183 0.013607 0.010602
4.60289 10.08240 3.23885 -0.000157 0.000011 -0.004549
4.68421 10.80137 4.43257 -0.005010 -0.001839 0.002713
3.82098 10.47801 5.47766 -0.001815 -0.006932 -0.008813
2.88438 9.44498 5.34374 0.005735 0.009962 -0.006555
2.80642 8.73778 4.15831 -0.002767 0.001742 -0.003612
4.46796 12.27916 6.99389 0.008697 0.000584 0.006520
5.85643 12.37458 7.02746 0.007328 0.005780 -0.000190
6.44209 0.03168 7.60030 0.006097 -0.006877 0.002275
5.63489 1.04369 8.12179 0.004523 0.011478 0.008126
4.24188 0.95399 8.04619 0.007243 -0.001278 0.004645
3.66413 13.30401 7.47872 -0.007203 0.010319 0.002175
7.18494 2.07139 9.82013 -0.004656 0.000749 0.001261
7.30366 3.44366 10.38488 -0.001469 0.001864 0.007683
6.35038 4.25664 9.76400 -0.007970 0.001328 -0.005198
5.66945 3.45693 8.72382 0.009008 -0.000159 0.008384
6.14325 5.58831 10.10978 0.009554 -0.000355 0.007055
7.00982 6.07308 11.08101 -0.005614 0.008378 -0.006693
7.98484 5.26876 11.67677 0.001535 0.006720 -0.000542
8.15573 3.92283 11.37387 -0.001910 0.001822 0.002036
8.83744 6.12768 12.52589 0.001220 0.005955 0.002120
7.20191 7.46845 11.55793 0.001954 0.007701 -0.004490
9.27144 8.58190 12.48073 0.002306 -0.000216 0.001440
10.27660 8.53092 0.04900 -0.009104 -0.008425 0.001768
11.27306 9.49663 0.06147 0.009231 0.012629 0.003698
11.24814 10.53744 12.54023 0.006444 -0.006856 0.001097
10.21410 10.63183 11.60930 0.015955 0.012368 -0.000250
9.22698 9.65294 11.57351 -0.006919 -0.019440 0.003168
12.61050 11.97442 0.37797 0.001493 0.002837 -0.002903
0.47948 12.09683 0.75550 -0.005579 -0.001375 0.005912
0.79742 12.49001 2.06141 0.003911 -0.001693 -0.002863
13.23732 12.79233 2.95157 -0.004556 0.000223 -0.010937
11.90376 12.77611 2.52016 -0.002782 -0.000850 -0.006462
11.58512 12.35385 1.24638 0.009713 -0.001267 0.001914
12.57588 12.31263 5.24203 0.001501 0.002877 0.007756
12.62330 13.03221 6.51978 -0.006668 0.000023 0.001757
0.20922 0.47838 6.45700 0.009264 0.007096 0.010913
0.69999 0.52498 5.03546 0.000498 -0.000705 0.008394
0.62641 1.17006 7.59128 -0.006330 -0.008977 -0.008706
13.32251 0.97084 8.73743 0.005571 0.007489 -0.008382
12.15549 0.21224 8.70894 -0.001642 -0.008692 -0.011267
11.79312 12.89761 7.62076 0.008857 0.012699 0.007001
11.45642 0.32095 10.00092 -0.000825 0.002252 -0.006947
0.05007 1.49770 10.15179 -0.001623 -0.008164 0.001605
11.92512 1.47428 12.16487 -0.004815 0.000665 0.001565
10.57577 1.48246 12.56457 -0.004633 -0.000015 0.000419
10.21203 1.92334 0.43223 0.010278 -0.000296 -0.016550
11.18417 2.38981 1.31838 -0.005426 0.001717 0.003877
12.52930 2.35630 0.94462 -0.001353 -0.001708 -0.016447
12.90091 1.89016 13.09010 -0.000545 0.000642 0.002764
9.78386 3.38735 3.06602 0.001991 -0.002270 0.002147
8.84356 4.02787 2.25246 -0.001002 -0.001082 -0.011544
7.76939 4.70934 2.82979 -0.005491 0.002746 -0.002465
7.62471 4.75511 4.21424 0.001347 0.001622 0.009573
8.56340 4.10153 5.02588 -0.010362 0.007018 0.000063
9.63200 3.41708 4.46020 0.002608 -0.004634 0.015338
5.38107 5.38361 5.36400 -0.004292 -0.018006 -0.006621
5.10573 6.52391 6.31177 0.000623 0.003250 0.002319
6.21620 7.37668 6.30397 0.004181 0.006984 0.000066
7.16090 6.88806 5.27770 0.007497 0.006541 -0.000257
6.36701 8.45313 7.17463 -0.002673 -0.000803 -0.000292
5.30024 8.65736 8.03751 0.000067 0.007482 -0.001011
4.14515 7.87387 7.99682 0.002156 0.006001 0.001008
4.01483 6.77505 7.14463 -0.001597 0.000585 0.000132
3.14623 8.49553 8.91149 -0.008123 -0.007203 -0.003684
5.10510 9.75492 9.01415 0.000984 -0.002136 -0.005432
3.04584 10.78566 9.98353 0.005738 -0.005273 -0.003989
1.68511 10.94674 9.70109 -0.002757 -0.003250 -0.002488
1.02079 12.11953 10.04765 -0.004983 -0.000702 -0.002585
1.72749 13.19469 10.59306 0.004096 0.007246 0.002727
3.05353 12.99214 10.98950 -0.000630 -0.002423 -0.000932
3.70549 11.79091 10.71169 0.001305 0.002556 0.002344
1.49992 3.64562 9.98975 -0.016937 0.006001 -0.030402
0.09980 3.07142 10.15587 0.004980 -0.008968 -0.000863
12.56964 3.59372 9.17220 0.006641 0.010610 -0.010277
12.96248 4.29629 8.08415 0.012202 -0.006144 -0.001400
0.90008 4.51260 7.79325 -0.009995 -0.010658 0.012270
1.86109 4.17283 8.68256 -0.004696 -0.002353 -0.017436
11.06872 5.85148 7.88099 -0.007744 0.003515 -0.004747
10.85939 6.98243 6.97332 0.014887 -0.010072 -0.012325
11.50298 6.70427 5.75838 -0.004815 0.002662 -0.002208
12.28992 5.45862 5.93623 0.002032 -0.001592 -0.004384
11.37953 7.53749 4.64943 0.003094 -0.005701 -0.008116
10.62539 8.68442 4.87394 -0.006197 0.008900 0.001897
10.10431 9.00883 6.12864 -0.002124 -0.007327 0.001619
10.17911 8.16445 7.22369 -0.006059 0.006533 0.003067
9.33194 10.26003 6.01480 -0.007248 0.011795 0.006817
10.09839 9.67976 3.90405 0.005240 -0.008798 -0.007462
8.61721 11.70591 4.14098 0.005547 -0.018338 0.004452
7.81630 11.59281 3.00118 -0.011421 0.017163 -0.006699
7.02470 12.66610 2.59165 0.000235 -0.012576 -0.009686
7.03869 0.38409 3.33528 -0.003196 0.005827 0.000062
7.88105 0.50773 4.44535 0.015352 -0.004456 0.012325
8.67204 12.91568 4.84405 -0.017290 0.008299 -0.014254
5.58952 1.74073 1.94091 -0.011223 0.015879 0.007116
4.40452 2.47316 2.05252 -0.004474 -0.000009 -0.029555
3.75119 2.87598 0.89036 0.010101 -0.004489 0.009309
4.26186 2.54306 13.03575 0.009111 -0.008685 -0.010384
5.44492 1.80906 12.94878 -0.012750 0.005188 0.007024
6.12903 1.41538 0.69480 -0.003224 -0.004512 -0.014464
12.04700 6.85957 10.90844 -0.005042 -0.005138 -0.004078
3.40901 8.47691 1.82702 0.001842 0.004647 0.003973
6.19838 2.15626 8.80284 0.000095 -0.006235 -0.000392
8.40391 7.46426 12.30977 0.006489 0.000890 -0.001680
13.41523 13.00474 4.34949 0.004106 -0.002518 0.006534
12.28268 1.05956 10.84811 -0.002637 0.005310 0.005891
6.69336 5.63622 4.85766 0.002229 -0.006993 -0.003960
3.74904 9.65988 9.45322 -0.000525 -0.003458 -0.005833
12.03810 5.02107 7.28154 0.004500 -0.003255 -0.001998
9.31036 10.58513 4.65546 0.004983 -0.002615 0.000347
3.78068 11.10900 6.69537 -0.003007 -0.000597 0.002456
12.15787 4.85004 12.07780 0.001355 0.005257 0.003498
12.52864 8.95004 10.00866 -0.000186 -0.002093 -0.001958
3.10104 6.23482 2.45321 -0.003540 -0.003128 0.006098
3.33822 10.46813 0.58130 0.006590 0.007325 0.002331
12.28070 11.47834 12.52605 0.002242 -0.000587 0.001702
7.75859 1.05536 10.17219 -0.002399 -0.001374 0.005863
4.81894 3.83113 7.92771 0.000325 0.004710 -0.001346
9.75463 5.77196 13.24836 0.001290 0.000491 -0.004797
6.48942 8.43746 11.34209 0.007458 -0.000943 -0.006264
10.93382 2.76849 2.62966 0.001108 -0.001734 -0.002077
11.96614 11.27944 5.00122 0.000423 -0.002808 -0.005255
1.53319 1.25818 4.53517 0.005372 0.001334 -0.002970
10.34353 13.33357 10.24612 0.001651 0.003659 0.003210
2.26805 3.72966 10.95385 0.022867 -0.002171 0.022131
1.23337 1.01575 10.79230 0.003304 -0.002064 -0.000047
4.68152 4.43517 5.07496 0.006751 0.010249 0.003193
8.15975 7.44516 4.84295 -0.003588 0.000320 -0.000673
2.00724 8.09533 9.12329 0.007005 0.003898 0.000170
5.91657 10.59739 9.35006 -0.005644 -0.001467 -0.002953
6.21941 1.46149 3.14056 0.008912 0.001391 0.009644
10.51696 5.63857 8.95932 -0.004461 -0.003222 0.006113
13.03731 4.90031 5.15237 -0.002043 -0.004241 0.009132
8.77771 10.87290 6.92447 0.001539 -0.003654 -0.003061
10.24368 9.71186 2.69686 -0.001938 -0.002369 0.011419
1.34909 9.88340 11.84277 0.000804 0.003132 -0.002527
1.03687 5.25211 0.49362 -0.001498 0.002463 0.002990
5.24590 10.34425 2.40114 -0.002169 -0.005290 0.001321
5.39725 11.61819 4.52786 -0.001441 -0.005334 -0.000492
2.19846 9.23782 6.16543 -0.001725 0.003066 0.006090
2.06023 7.95221 4.04140 -0.002835 0.003086 0.002843
6.49662 11.56546 6.68343 0.002539 0.002186 0.004037
7.52600 0.08287 7.69110 -0.006580 0.005377 0.003259
3.62053 1.73857 8.47144 0.001285 0.002794 0.002259
2.58637 13.16415 7.47082 0.001515 -0.000707 0.003746
5.38644 6.20631 9.62933 0.002676 0.000240 -0.001846
8.93006 3.31542 11.84237 0.001942 -0.002709 0.005205
10.29418 7.73307 0.78338 -0.004589 0.005264 -0.001644
12.04805 9.46035 0.82573 -0.005050 -0.002658 -0.003469
10.17438 11.47036 10.91707 0.002916 -0.001811 -0.004766
8.42478 9.73476 10.84113 -0.001045 -0.000839 -0.007098
1.27725 11.83324 0.06157 0.000061 0.000211 -0.004231
1.83911 12.51724 2.38237 0.002638 -0.001858 0.002934
11.10672 13.07065 3.20241 0.001079 0.000224 0.000255
10.54594 12.28942 0.92761 0.003064 0.002342 -0.002628
1.49356 1.82765 7.56218 0.002499 -0.000836 0.000844
10.92898 12.23184 7.65093 -0.005097 -0.002968 0.000618
9.80853 1.10961 11.88852 0.000688 0.001842 -0.003726
9.16498 1.87996 0.72985 -0.005457 0.000217 0.001133
13.28917 2.67144 1.66135 -0.001826 0.004618 0.006064
0.48807 1.85164 12.83487 -0.000240 -0.000985 0.000228
8.98654 4.06256 1.17598 -0.004303 0.000490 0.000904
7.05917 5.24199 2.19558 -0.003568 -0.002368 0.002293
8.46287 4.15512 6.11252 -0.002189 -0.001366 -0.005104
10.37682 2.91743 5.08241 -0.010879 0.006286 -0.009549
7.24238 9.10247 7.18383 -0.005424 -0.002819 -0.000617
3.11737 6.16077 7.12767 -0.001024 -0.004103 -0.004672
1.10874 10.14834 9.24068 -0.000420 -0.003523 -0.002113
13.42371 12.14951 9.87999 0.000879 -0.002157 0.000366
3.58355 0.32200 11.50630 -0.003363 -0.004724 0.001102
4.74236 11.66562 11.01154 -0.003922 -0.004332 -0.001414
13.24628 3.37053 11.16780 0.000337 0.004160 0.001807
11.51453 3.42907 9.38417 -0.008493 0.002590 0.003088
1.16802 4.97820 6.84471 0.000743 0.001826 -0.009030
2.91375 4.38111 8.49433 -0.002027 -0.004553 -0.004084
11.81200 7.29394 3.67824 -0.003617 -0.000842 0.005866
9.72902 8.40479 8.18719 0.001689 -0.004115 0.002493
7.78767 10.65214 2.45169 -0.000704 0.004978 -0.000354
6.36431 12.55147 1.73332 0.003664 0.004510 0.003460
7.87247 1.44486 4.99767 -0.001619 0.004687 0.000305
9.30551 13.00694 5.72384 0.004695 0.003083 0.005998
4.02758 2.73122 3.04234 -0.001832 0.004798 0.025801
2.83449 3.46208 0.97184 0.000897 0.001688 0.006532
5.85314 1.52272 11.97947 -0.006284 -0.002434 -0.001229
7.06442 0.86374 0.61171 0.000701 -0.001615 0.000706
11.26458 6.60356 10.29732 0.004303 0.001102 0.006748
3.73400 2.86012 12.13836 -0.001217 -0.001557 0.007908
-----------------------------------------------------------------------------------
total drift: 0.003870 -0.017439 0.004398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4447409388 eV
energy without entropy= -1428.4915800300 energy(sigma->0) = -1428.46035397
d Force = 0.1088570E-03[-0.448E-05, 0.222E-03] d Energy = 0.1025418E-03 0.632E-05
d Force = 0.4150030E+00[ 0.415E+00, 0.415E+00] d Ewald = 0.4150040E+00-0.106E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1470579E-03 (-0.2723257E-02)
number of electron 692.0000089 magnetization
augmentation part 29.5139243 magnetization
free energy = -0.142844489332E+04 energy without entropy= -0.142849166834E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.4254405E-04 (-0.5841628E-04)
number of electron 692.0000089 magnetization
augmentation part 29.5138898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9949
0.9949
free energy = -0.142844493587E+04 energy without entropy= -0.142849177896E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) : 0.4152564E-05 (-0.1925849E-05)
number of electron 692.0000089 magnetization
augmentation part 29.5138898 magnetization
free energy = -0.142844493171E+04 energy without entropy= -0.142849173191E+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 -57.1051 2 -55.1933 3 -55.2088 4 -57.1228 5 -55.0485
6 -55.2583 7 -55.2739 8 -55.1601 9 -57.1975 10 -57.2201
11 -55.3184 12 -54.4012 13 -54.2821 14 -55.8346 15 -54.3369
16 -54.4527 17 -55.6418 18 -54.2219 19 -54.3184 20 -55.3642
21 -54.3745 22 -54.2094 23 -57.3808 24 -55.4907 25 -55.4857
26 -57.4241 27 -55.3888 28 -55.4966 29 -55.4639 30 -55.3117
31 -57.3604 32 -57.4058 33 -55.2765 34 -54.0778 35 -54.0298
36 -55.3934 37 -53.8467 38 -54.1081 39 -55.5351 40 -54.1033
41 -54.2686 42 -55.2156 43 -54.2293 44 -54.0859 45 -57.2676
46 -55.2959 47 -55.3747 48 -57.2587 49 -55.2417 50 -55.4481
51 -55.2186 52 -55.1665 53 -56.9068 54 -57.4606 55 -55.3339
56 -54.1597 57 -54.2501 58 -55.6576 59 -54.1388 60 -54.2339
61 -55.9346 62 -54.3366 63 -54.5163 64 -55.3615 65 -54.6258
66 -54.4713 67 -57.1767 68 -55.3521 69 -55.3503 70 -57.2366
71 -55.1938 72 -55.2961 73 -55.3417 74 -55.2734 75 -57.2837
76 -57.1320 77 -55.2724 78 -54.1384 79 -54.1882 80 -55.7151
81 -54.0978 82 -54.1522 83 -56.4204 84 -54.9936 85 -54.9818
86 -56.0076 87 -55.1478 88 -54.5907 89 -57.8320 90 -55.5593
91 -55.5652 92 -57.6803 93 -55.3728 94 -55.4004 95 -55.3813
96 -55.3620 97 -57.3051 98 -57.2494 99 -55.3928 100 -54.4957
101 -54.3798 102 -55.8116 103 -54.2624 104 -54.4750 105 -55.4044
106 -53.7308 107 -53.7987 108 -53.5980 109 -53.9274 110 -53.9948
111 -70.2275 112 -70.5715 113 -70.8639 114 -70.8236 115 -70.6465
116 -70.5327 117 -70.5489 118 -70.6534 119 -71.1509 120 -70.7520
121 -77.2344 122 -75.7971 123 -75.7695 124 -75.9012 125 -75.9598
126 -76.8258 127 -76.0544 128 -76.1458 129 -76.1045 130 -76.1122
131 -77.2580 132 -76.0454 133 -75.8952 134 -75.4899 135 -75.7274
136 -77.1643 137 -75.8081 138 -75.9736 139 -75.9725 140 -75.8417
141 -77.0741 142 -76.6579 143 -76.4052 144 -76.0210 145 -75.9404
146 -37.9146 147 -38.0679 148 -37.5869 149 -37.5947 150 -37.7199
151 -37.7320 152 -37.4451 153 -37.4650 154 -37.7176 155 -37.6151
156 -38.3631 157 -38.1693 158 -37.2378 159 -37.3713 160 -36.9289
161 -37.2475 162 -37.2958 163 -37.3829 164 -37.5360 165 -37.3990
166 -38.2502 167 -38.0889 168 -37.1930 169 -37.6763 170 -37.3707
171 -37.3970 172 -37.5716 173 -37.6810 174 -37.9896 175 -37.8261
176 -38.1347 177 -38.2252 178 -37.2376 179 -37.6465 180 -37.3323
181 -37.1639 182 -37.8394 183 -38.0664 184 -38.1472 185 -37.7103
186 -38.2887 187 -38.3248 188 -37.6627 189 -37.6951 190 -37.5519
191 -37.7757 192 -36.8232 193 -36.9928 194 -37.2873 195 -37.5248
196 -39.8087 197 -36.7681
E-fermi : -0.3363 XC(G=0): -7.3943 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9493 2.00000
2 -22.6478 2.00000
3 -22.6350 2.00000
4 -22.5819 2.00000
5 -22.5779 2.00000
6 -22.5341 2.00000
7 -22.5065 2.00000
8 -22.4891 2.00000
9 -22.4234 2.00000
10 -22.3974 2.00000
11 -22.3561 2.00000
12 -22.3505 2.00000
13 -22.3104 2.00000
14 -22.2500 2.00000
15 -22.1788 2.00000
16 -22.0574 2.00000
17 -22.0437 2.00000
18 -21.9312 2.00000
19 -21.8825 2.00000
20 -21.8514 2.00000
21 -21.8393 2.00000
22 -21.8138 2.00000
23 -21.7565 2.00000
24 -21.6932 2.00000
25 -21.4621 2.00000
26 -20.2401 2.00000
27 -19.9075 2.00000
28 -19.8457 2.00000
29 -19.8319 2.00000
30 -19.7344 2.00000
31 -19.6967 2.00000
32 -19.6898 2.00000
33 -19.6527 2.00000
34 -19.6115 2.00000
35 -19.3362 2.00000
36 -18.1228 2.00000
37 -18.0568 2.00000
38 -17.9327 2.00000
39 -17.8907 2.00000
40 -17.7062 2.00000
41 -17.2415 2.00000
42 -17.0887 2.00000
43 -17.0728 2.00000
44 -16.9295 2.00000
45 -16.8593 2.00000
46 -16.8023 2.00000
47 -16.7245 2.00000
48 -16.6462 2.00000
49 -16.5494 2.00000
50 -16.3476 2.00000
51 -15.9771 2.00000
52 -15.9095 2.00000
53 -15.8162 2.00000
54 -15.7089 2.00000
55 -15.5776 2.00000
56 -15.3216 2.00000
57 -15.2338 2.00000
58 -15.2070 2.00000
59 -15.0292 2.00000
60 -14.9637 2.00000
61 -14.9482 2.00000
62 -14.7364 2.00000
63 -14.7045 2.00000
64 -14.6768 2.00000
65 -14.3788 2.00000
66 -14.2892 2.00000
67 -14.2454 2.00000
68 -14.1828 2.00000
69 -14.1506 2.00000
70 -14.1307 2.00000
71 -14.0428 2.00000
72 -13.9858 2.00000
73 -13.9428 2.00000
74 -13.9307 2.00000
75 -13.8821 2.00000
76 -13.8226 2.00000
77 -13.6649 2.00000
78 -13.5866 2.00000
79 -13.4459 2.00000
80 -13.3336 2.00000
81 -12.9966 2.00000
82 -12.8751 2.00000
83 -12.8444 2.00000
84 -12.7429 2.00000
85 -12.6140 2.00000
86 -12.5218 2.00000
87 -12.5076 2.00000
88 -12.4557 2.00000
89 -12.4020 2.00000
90 -12.2416 2.00000
91 -12.1311 2.00000
92 -11.9596 2.00000
93 -11.9237 2.00000
94 -11.6973 2.00000
95 -11.6600 2.00000
96 -11.5727 2.00000
97 -11.4177 2.00000
98 -11.4051 2.00000
99 -11.2714 2.00000
100 -11.1657 2.00000
101 -11.1263 2.00000
102 -11.0234 2.00000
103 -10.9960 2.00000
104 -10.9512 2.00000
105 -10.9337 2.00000
106 -10.8521 2.00000
107 -10.7886 2.00000
108 -10.6436 2.00000
109 -10.6083 2.00000
110 -10.5243 2.00000
111 -10.5004 2.00000
112 -10.4837 2.00000
113 -10.3743 2.00000
114 -10.3325 2.00000
115 -10.2918 2.00000
116 -10.2269 2.00000
117 -10.2175 2.00000
118 -10.1581 2.00000
119 -10.1332 2.00000
120 -10.0577 2.00000
121 -10.0052 2.00000
122 -9.9597 2.00000
123 -9.8718 2.00000
124 -9.7511 2.00000
125 -9.6655 2.00000
126 -9.5274 2.00000
127 -9.4226 2.00000
128 -9.3713 2.00000
129 -9.2813 2.00000
130 -9.1712 2.00000
131 -9.1323 2.00000
132 -9.0683 2.00000
133 -9.0571 2.00000
134 -8.9962 2.00000
135 -8.9044 2.00000
136 -8.8117 2.00000
137 -8.7705 2.00000
138 -8.7522 2.00000
139 -8.7398 2.00000
140 -8.6588 2.00000
141 -8.6493 2.00000
142 -8.4236 2.00000
143 -8.3559 2.00000
144 -8.3049 2.00000
145 -8.2367 2.00000
146 -8.0956 2.00000
147 -8.0620 2.00000
148 -8.0350 2.00000
149 -7.9674 2.00000
150 -7.8616 2.00000
151 -7.8177 2.00000
152 -7.8003 2.00000
153 -7.7506 2.00000
154 -7.7365 2.00000
155 -7.6703 2.00000
156 -7.6271 2.00000
157 -7.5835 2.00000
158 -7.5266 2.00000
159 -7.4829 2.00000
160 -7.3796 2.00000
161 -7.3434 2.00000
162 -7.2995 2.00000
163 -7.2543 2.00000
164 -7.1686 2.00000
165 -7.1491 2.00000
166 -7.1118 2.00000
167 -7.0952 2.00000
168 -7.0761 2.00000
169 -7.0697 2.00000
170 -7.0573 2.00000
171 -7.0050 2.00000
172 -6.9823 2.00000
173 -6.9706 2.00000
174 -6.9592 2.00000
175 -6.9195 2.00000
176 -6.8875 2.00000
177 -6.8678 2.00000
178 -6.8472 2.00000
179 -6.8093 2.00000
180 -6.7749 2.00000
181 -6.7658 2.00000
182 -6.7484 2.00000
183 -6.6999 2.00000
184 -6.6913 2.00000
185 -6.6418 2.00000
186 -6.6368 2.00000
187 -6.6132 2.00000
188 -6.5891 2.00000
189 -6.5380 2.00000
190 -6.5248 2.00000
191 -6.4716 2.00000
192 -6.4327 2.00000
193 -6.4114 2.00000
194 -6.3890 2.00000
195 -6.3514 2.00000
196 -6.3335 2.00000
197 -6.3293 2.00000
198 -6.3113 2.00000
199 -6.2910 2.00000
200 -6.2462 2.00000
201 -6.2271 2.00000
202 -6.1816 2.00000
203 -6.1457 2.00000
204 -6.1335 2.00000
205 -6.1009 2.00000
206 -6.0775 2.00000
207 -6.0639 2.00000
208 -6.0536 2.00000
209 -6.0057 2.00000
210 -5.9795 2.00000
211 -5.9615 2.00000
212 -5.9480 2.00000
213 -5.9056 2.00000
214 -5.8958 2.00000
215 -5.8713 2.00000
216 -5.8609 2.00000
217 -5.8449 2.00000
218 -5.8189 2.00000
219 -5.8085 2.00000
220 -5.7790 2.00000
221 -5.7519 2.00000
222 -5.7241 2.00000
223 -5.7062 2.00000
224 -5.6628 2.00000
225 -5.6427 2.00000
226 -5.6307 2.00000
227 -5.5920 2.00000
228 -5.5701 2.00000
229 -5.5283 2.00000
230 -5.5020 2.00000
231 -5.4880 2.00000
232 -5.4697 2.00000
233 -5.4607 2.00000
234 -5.4143 2.00000
235 -5.4045 2.00000
236 -5.3521 2.00000
237 -5.3240 2.00000
238 -5.3060 2.00000
239 -5.2764 2.00000
240 -5.2567 2.00000
241 -5.2357 2.00000
242 -5.2084 2.00000
243 -5.1862 2.00000
244 -5.1543 2.00000
245 -5.1285 2.00000
246 -5.1244 2.00000
247 -5.0736 2.00000
248 -5.0542 2.00000
249 -5.0454 2.00000
250 -5.0306 2.00000
251 -5.0097 2.00000
252 -4.9600 2.00000
253 -4.9302 2.00000
254 -4.9158 2.00000
255 -4.8874 2.00000
256 -4.8658 2.00000
257 -4.8017 2.00000
258 -4.7902 2.00000
259 -4.7704 2.00000
260 -4.7364 2.00000
261 -4.7220 2.00000
262 -4.6825 2.00000
263 -4.6472 2.00000
264 -4.5964 2.00000
265 -4.5801 2.00000
266 -4.5149 2.00000
267 -4.4405 2.00000
268 -4.3511 2.00000
269 -4.2880 2.00000
270 -4.2699 2.00000
271 -4.2501 2.00000
272 -4.1004 2.00000
273 -4.0984 2.00000
274 -4.0606 2.00000
275 -4.0347 2.00000
276 -3.9493 2.00000
277 -3.9415 2.00000
278 -3.8172 2.00000
279 -3.7670 2.00000
280 -3.6578 2.00000
281 -3.5586 2.00000
282 -3.5170 2.00000
283 -3.4118 2.00000
284 -3.4023 2.00000
285 -3.3696 2.00000
286 -3.3526 2.00000
287 -3.2117 2.00000
288 -3.0929 2.00000
289 -3.0146 2.00000
290 -2.9387 2.00000
291 -2.8855 2.00000
292 -2.8595 2.00000
293 -2.8264 2.00000
294 -2.8208 2.00000
295 -2.8034 2.00000
296 -2.7660 2.00000
297 -2.7355 2.00000
298 -2.7068 2.00000
299 -2.6980 2.00000
300 -2.6334 2.00000
301 -2.5900 2.00000
302 -2.5806 2.00000
303 -2.5512 2.00000
304 -2.5162 2.00000
305 -2.4676 2.00000
306 -2.4459 2.00000
307 -2.4245 2.00000
308 -2.3397 2.00000
309 -2.3276 2.00000
310 -2.3261 2.00000
311 -2.3070 2.00000
312 -2.2748 2.00000
313 -2.2564 2.00000
314 -2.2380 2.00000
315 -2.1888 2.00000
316 -2.1707 2.00000
317 -2.1379 2.00000
318 -2.0238 2.00000
319 -1.9397 2.00000
320 -1.8918 2.00000
321 -1.8465 2.00000
322 -1.8196 2.00000
323 -1.8007 2.00000
324 -1.7677 2.00000
325 -1.7578 2.00000
326 -1.7454 2.00000
327 -1.7305 2.00000
328 -1.6976 2.00000
329 -1.6425 2.00000
330 -1.5987 2.00000
331 -1.5921 2.00000
332 -1.5167 2.00000
333 -1.5045 2.00000
334 -1.4528 2.00000
335 -1.4420 2.00000
336 -1.4221 2.00000
337 -1.4022 2.00000
338 -1.3636 2.00000
339 -1.3475 2.00000
340 -1.2756 2.00000
341 -1.1623 2.00000
342 -0.8521 2.00161
343 -0.6800 2.03549
344 -0.6014 2.06821
345 -0.4975 1.98305
346 -0.4740 1.91165
347 0.5326 -0.00000
348 0.6360 -0.00000
349 0.8325 -0.00000
350 0.8938 -0.00000
351 1.0689 -0.00000
352 1.1922 -0.00000
353 1.6524 -0.00000
354 1.6730 -0.00000
355 1.8199 -0.00000
356 1.8431 -0.00000
357 1.8949 -0.00000
358 1.9610 -0.00000
359 1.9745 -0.00000
360 2.1625 -0.00000
361 2.2246 -0.00000
362 2.7307 -0.00000
363 2.9700 -0.00000
364 3.0664 -0.00000
365 3.0784 -0.00000
366 3.1299 -0.00000
367 3.2172 -0.00000
368 3.2400 -0.00000
369 3.2784 -0.00000
370 3.3529 -0.00000
371 3.3648 -0.00000
372 3.4112 -0.00000
373 3.4360 -0.00000
374 3.5242 -0.00000
375 3.5977 -0.00000
376 3.6025 -0.00000
377 3.6427 -0.00000
378 3.6739 -0.00000
379 3.7444 -0.00000
380 3.8359 -0.00000
381 3.8682 -0.00000
382 4.0518 -0.00000
383 4.1214 -0.00000
384 4.2303 -0.00000
385 4.4553 -0.00000
386 4.6120 -0.00000
387 4.6407 -0.00000
388 4.6723 -0.00000
389 4.7037 -0.00000
390 4.7225 -0.00000
391 4.7822 -0.00000
392 4.8080 -0.00000
393 4.8519 -0.00000
394 4.8766 -0.00000
395 4.9226 -0.00000
396 4.9946 0.00000
397 5.0160 0.00000
398 5.0376 0.00000
399 5.0593 0.00000
400 5.0841 0.00000
401 5.1092 0.00000
402 5.1515 0.00000
403 5.1610 0.00000
404 5.1905 0.00000
405 5.2782 0.00000
406 5.3103 0.00000
407 5.4393 0.00000
408 5.4845 0.00000
409 5.5356 0.00000
410 5.5961 0.00000
411 5.6742 0.00000
412 5.7433 0.00000
413 5.7763 0.00000
414 5.8677 0.00000
415 5.9485 0.00000
416 6.0187 0.00000
417 6.0617 0.00000
418 6.1559 0.00000
419 6.2105 0.00000
420 6.2462 0.00000
421 6.2829 0.00000
422 6.3418 0.00000
423 6.3878 0.00000
424 6.4264 0.00000
425 6.4420 0.00000
426 6.5019 0.00000
427 6.5817 0.00000
428 6.6347 0.00000
429 6.6584 0.00000
430 6.7415 0.00000
431 6.7649 0.00000
432 6.7895 0.00000
433 6.7987 0.00000
434 6.8542 0.00000
435 6.8692 0.00000
436 6.9179 0.00000
437 6.9440 0.00000
438 6.9806 0.00000
439 7.0023 0.00000
440 7.0528 0.00000
441 7.0730 0.00000
442 7.0933 0.00000
443 7.1432 0.00000
444 7.2009 0.00000
445 7.2129 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.120 -4.355 -0.450 -0.028 -0.317 -0.105 -0.003 -0.070
-4.355 2.231 0.284 0.050 0.243 0.067 0.002 0.046
-0.450 0.284 1.881 -0.204 0.249 0.203 -0.040 0.035
-0.028 0.050 -0.204 1.398 0.205 -0.040 0.119 0.027
-0.317 0.243 0.249 0.205 1.531 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3851.08901 -23.74414 -3005.94637 -193.49213 2220.32500 1112.42261
Hartree 5956.99370 9571.63429 6492.32162 -325.38356 1129.38656 206.72162
E(xc) -2772.78146 -2774.79175 -2772.42543 1.04775 5.72811 4.86101
Local -10744.18601-18281.38197-12182.01652 547.16801 -3279.81231 -1239.29672
n-local -1260.13422 -1258.84851 -1258.32266 -8.24011 -0.03759 -5.04559
augment 137.02171 139.36796 140.75021 -0.40492 2.32686 0.18416
Kinetic 11610.33915 11708.78764 11663.68271 -19.29919 -79.13892 -75.62393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0185934 -14.1589254 -17.1389076 1.3958421 -1.2222926 4.2231592
in kB -12.5282846 -9.3270330 -11.2900627 0.9194953 -0.8051715 2.7819587
external PRESSURE = -11.0484601 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.930E+01 0.623E+01 0.601E+02 -.991E-12 0.227E-12 0.899E-12 -.929E+01 -.625E+01 -.601E+02 -.801E-02 0.179E-02 -.302E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58624 5.96940 11.82768 -0.000193 -0.000642 0.002610
0.28719 6.66584 12.41828 -0.000624 -0.003816 0.002022
0.37773 7.93621 11.83151 -0.007446 -0.007214 -0.003282
12.76680 8.05008 10.80214 0.000815 -0.006819 -0.000237
1.30713 8.87823 12.25616 0.003799 -0.004998 0.006473
2.12557 8.46536 13.30058 -0.003135 -0.007272 0.003873
2.04917 7.18543 0.46560 -0.006708 -0.003417 0.008868
1.13321 6.23466 0.03167 -0.004746 0.001323 -0.002936
2.90326 7.15937 1.68028 -0.001026 -0.000968 -0.001910
3.02700 9.29690 0.72941 0.000728 -0.000144 -0.004197
3.66432 9.06219 3.09788 0.004325 0.008352 0.013344
4.60289 10.08238 3.23882 0.000956 0.002138 -0.000792
4.68430 10.80139 4.43251 -0.007480 -0.002902 0.004099
3.82097 10.47814 5.47754 0.000711 -0.002855 -0.004791
2.88437 9.44529 5.34376 0.001241 0.004199 -0.010051
2.80629 8.73803 4.15834 -0.002369 0.000636 -0.004198
4.46820 12.27929 6.99400 -0.001705 -0.001585 0.006553
5.85666 12.37472 7.02759 0.001819 0.003399 -0.000397
6.44226 0.03166 7.60054 0.002016 -0.001263 0.003955
5.63496 1.04370 8.12203 0.009116 0.012247 0.009041
4.24199 0.95405 8.04648 0.007658 -0.001071 0.003601
3.66420 13.30420 7.47887 -0.004143 0.002795 -0.000202
7.18492 2.07146 9.82051 -0.004897 -0.001957 0.000040
7.30357 3.44367 10.38516 -0.001008 0.006279 0.009879
6.35036 4.25667 9.76408 -0.002885 0.001847 -0.000269
5.66971 3.45707 8.72400 0.000245 -0.003575 -0.000159
6.14342 5.58831 10.10982 0.003604 0.007978 0.003894
7.00992 6.07337 11.08098 -0.004829 0.004749 -0.006366
7.98489 5.26910 11.67694 -0.001558 0.000167 -0.004607
8.15559 3.92302 11.37410 0.004317 -0.000782 0.006655
8.83749 6.12795 12.52597 0.001058 0.004136 0.001412
7.20207 7.46875 11.55779 0.003911 0.001164 -0.004415
9.27157 8.58193 12.48064 0.002888 0.003244 0.000834
10.27656 8.53109 0.04905 -0.004914 -0.003022 0.000010
11.27314 9.49686 0.06150 0.003831 0.005601 0.003107
11.24847 10.53743 12.54013 0.005552 -0.003623 -0.000317
10.21454 10.63190 11.60914 0.008023 0.005298 -0.002088
9.22724 9.65285 11.57331 -0.002870 -0.011706 0.000199
12.61064 11.97448 0.37789 0.004256 0.002261 -0.003001
0.47963 12.09676 0.75552 -0.006793 -0.002161 0.002870
0.79761 12.48989 2.06133 0.000688 0.000028 0.002934
13.23744 12.79228 2.95153 -0.003196 0.000025 -0.012420
11.90385 12.77611 2.52001 0.000720 -0.000082 -0.002098
11.58526 12.35388 1.24624 0.011937 -0.000831 0.002034
12.57593 12.31265 5.24205 0.001985 0.000412 0.005343
12.62329 13.03221 6.51974 -0.001202 0.004853 0.002108
0.20941 0.47839 6.45705 0.002243 0.000279 0.004735
0.70014 0.52493 5.03554 0.004206 0.001053 0.004102
0.62652 1.17003 7.59114 -0.004622 -0.006186 -0.002978
13.32263 0.97094 8.73726 -0.000956 0.004065 -0.003408
12.15546 0.21232 8.70881 0.004160 -0.002635 -0.007451
11.79313 12.89779 7.62069 0.004446 0.007918 0.005668
11.45645 0.32113 10.00087 -0.003877 -0.001571 -0.010992
0.05006 1.49772 10.15181 0.001761 -0.008050 -0.002299
11.92514 1.47427 12.16469 -0.006654 0.003368 0.009369
10.57575 1.48245 12.56446 -0.001586 -0.000879 -0.004697
10.21195 1.92332 0.43203 0.008226 0.000198 -0.012808
11.18407 2.38976 1.31819 -0.005698 0.002919 0.007204
12.52920 2.35631 0.94453 -0.003447 -0.001935 -0.015981
12.90086 1.89019 13.09012 0.001084 -0.001882 -0.004402
9.78369 3.38735 3.06603 0.006991 -0.005117 -0.001331
8.84346 4.02786 2.25242 -0.003871 0.001501 -0.012981
7.76924 4.70944 2.82978 -0.001011 -0.000471 -0.003228
7.62473 4.75514 4.21427 -0.005463 0.005164 0.004917
8.56328 4.10160 5.02583 -0.008371 0.005123 -0.000266
9.63180 3.41710 4.46020 0.005218 -0.005317 0.010968
5.38102 5.38351 5.36383 0.000593 -0.005110 0.000008
5.10570 6.52388 6.31170 -0.002602 0.003776 0.003713
6.21613 7.37668 6.30389 0.002864 0.006677 0.000695
7.16083 6.88813 5.27758 0.001333 0.002773 0.003087
6.36679 8.45314 7.17458 0.000627 0.000249 -0.001517
5.30009 8.65747 8.03744 -0.002566 0.002988 -0.002392
4.14501 7.87391 7.99679 0.001964 0.002954 -0.001722
4.01471 6.77508 7.14455 -0.000640 -0.001163 -0.001208
3.14602 8.49540 8.91144 0.002863 -0.002186 -0.005326
5.10493 9.75486 9.01402 0.001618 0.000960 -0.002856
3.04582 10.78558 9.98356 0.000946 -0.005024 -0.005489
1.68500 10.94673 9.70108 -0.002535 -0.005098 -0.003401
1.02067 12.11960 10.04761 -0.000321 -0.003463 -0.002528
1.72747 13.19469 10.59306 0.001566 0.007148 0.002019
3.05343 12.99204 10.98956 0.000900 -0.001200 0.000099
3.70543 11.79086 10.71182 -0.000921 -0.001702 -0.000404
1.50004 3.64565 9.98919 -0.001083 0.003875 0.002946
0.09989 3.07134 10.15593 0.007738 -0.002957 -0.013274
12.56964 3.59379 9.17212 0.005728 0.007930 -0.007013
12.96244 4.29623 8.08399 0.013393 -0.006459 -0.002171
0.90008 4.51240 7.79289 -0.018629 -0.010463 0.010573
1.86104 4.17269 8.68199 0.001380 -0.005644 -0.006583
11.06860 5.85140 7.88090 -0.007782 0.001055 -0.001598
10.85941 6.98229 6.97313 0.009208 -0.004863 -0.006300
11.50290 6.70420 5.75823 -0.003331 0.001989 -0.003830
12.28990 5.45848 5.93614 -0.003039 0.003164 -0.003759
11.37934 7.53748 4.64928 0.002536 -0.006470 -0.003755
10.62525 8.68447 4.87396 -0.001446 0.002104 -0.000976
10.10422 9.00873 6.12861 -0.005258 -0.004492 0.007164
10.17901 8.16439 7.22367 -0.003273 0.001723 0.002137
9.33178 10.25998 6.01495 -0.001062 0.008892 -0.003566
10.09843 9.67965 3.90405 0.000270 -0.002742 0.001501
8.61711 11.70595 4.14100 0.007518 -0.021100 0.005464
7.81615 11.59294 3.00113 -0.003936 0.012169 -0.000959
7.02477 12.66614 2.59170 -0.004071 -0.002751 -0.009345
7.03872 0.38423 3.33532 -0.001524 0.005508 0.002106
7.88115 0.50771 4.44541 0.009084 0.006068 0.011981
8.67191 12.91575 4.84409 -0.009488 0.001317 -0.009850
5.58961 1.74084 1.94110 -0.007050 0.013236 -0.003995
4.40467 2.47324 2.05252 -0.010075 0.004456 -0.014066
3.75128 2.87598 0.89049 0.003374 -0.000652 0.005818
4.26166 2.54298 13.03568 0.009166 -0.008275 0.005792
5.44452 1.80906 12.94884 -0.000947 -0.002166 0.003178
6.12897 1.41526 0.69470 -0.006106 -0.001779 -0.005355
12.04700 6.85924 10.90860 -0.000263 -0.001166 -0.002411
3.40904 8.47681 1.82716 0.001004 0.005085 0.000331
6.19853 2.15631 8.80309 -0.001289 -0.006305 -0.001459
8.40404 7.46444 12.30966 0.006415 0.001324 0.000023
13.41549 13.00467 4.34953 0.000314 -0.004078 0.005651
12.28268 1.05964 10.84801 -0.001023 0.005225 0.006354
6.69316 5.63617 4.85759 0.010710 -0.004127 -0.005817
3.74893 9.65973 9.45312 -0.001996 0.001267 -0.002575
12.03810 5.02102 7.28135 0.001938 -0.003715 0.003766
9.31045 10.58514 4.65555 0.000206 0.001373 -0.001965
3.78056 11.10897 6.69540 0.004940 0.008914 0.003193
12.15778 4.84992 12.07808 0.001323 0.000910 0.005441
12.52868 8.94972 10.00859 0.002429 -0.007010 0.003737
3.10090 6.23479 2.45351 -0.003278 -0.004262 0.006895
3.33834 10.46801 0.58121 0.004198 -0.002209 0.003463
12.28099 11.47839 12.52590 0.002837 -0.000592 0.003134
7.75847 1.05541 10.17265 -0.001774 -0.001817 0.006426
4.81917 3.83118 7.92770 0.004885 0.003606 0.002697
9.75466 5.77211 13.24841 0.001843 0.001560 -0.003915
6.48967 8.43766 11.34188 0.003886 0.005255 -0.007127
10.93378 2.76834 2.62956 -0.004988 0.000968 -0.000597
11.96620 11.27944 5.00113 0.001156 -0.001087 -0.004181
1.53341 1.25806 4.53514 0.003514 0.000141 -0.000610
10.34353 13.33374 10.24604 0.002855 0.004547 0.003164
2.26849 3.72969 10.95379 0.001079 -0.002945 -0.010402
1.23343 1.01578 10.79230 0.002269 -0.002750 -0.000192
4.68151 4.43527 5.07488 -0.001552 -0.001572 -0.000399
8.15961 7.44526 4.84292 -0.000435 0.000993 -0.003131
2.00720 8.09530 9.12332 -0.003118 -0.000371 0.001681
5.91633 10.59739 9.35003 -0.006057 -0.002100 -0.003553
6.21959 1.46187 3.14072 0.011096 -0.003239 0.007847
10.51682 5.63840 8.95932 -0.000572 -0.001369 -0.001656
13.03716 4.90013 5.15232 0.002384 -0.006998 0.004733
8.77766 10.87291 6.92447 -0.002089 -0.000857 0.003178
10.24367 9.71188 2.69699 -0.000396 -0.003048 0.003010
1.34912 9.88310 11.84271 0.000850 0.002356 -0.002281
1.03671 5.25209 0.49397 -0.002484 -0.001942 0.004408
5.24593 10.34408 2.40128 0.000749 -0.004065 -0.002827
5.39733 11.61811 4.52789 0.000202 -0.003789 -0.000768
2.19841 9.23816 6.16546 -0.001209 0.003511 0.005905
2.06002 7.95239 4.04145 -0.000549 0.005639 0.003161
6.49669 11.56562 6.68359 0.005355 -0.000667 0.002637
7.52604 0.08297 7.69135 -0.002423 0.005331 0.003598
3.62071 1.73862 8.47162 -0.000163 0.004836 0.003741
2.58643 13.16421 7.47092 0.002963 -0.000233 0.003751
5.38657 6.20642 9.62917 0.006554 -0.003061 0.000625
8.93003 3.31546 11.84281 -0.003972 0.002096 0.001680
10.29403 7.73340 0.78347 -0.004405 0.003016 0.000641
12.04796 9.46051 0.82577 -0.002289 -0.002463 -0.000607
10.17481 11.47029 10.91673 0.003439 -0.001887 -0.003999
8.42511 9.73469 10.84070 0.001463 -0.001239 -0.004520
1.27732 11.83318 0.06153 0.000667 -0.000124 -0.004494
1.83926 12.51708 2.38244 0.002653 -0.001945 0.002306
11.10686 13.07065 3.20231 0.000923 0.000051 -0.000341
10.54620 12.28950 0.92745 -0.000664 0.002123 -0.003556
1.49367 1.82755 7.56212 0.003947 0.000051 0.000325
10.92893 12.23200 7.65087 -0.003751 -0.001702 0.000631
9.80854 1.10960 11.88838 0.000465 0.001823 -0.003676
9.16488 1.87988 0.72976 -0.003800 0.000220 0.000041
13.28890 2.67146 1.66133 0.000317 0.005226 0.007434
0.48807 1.85159 12.83484 -0.001822 -0.000482 0.001235
8.98639 4.06256 1.17587 -0.004282 0.000152 0.003217
7.05903 5.24203 2.19551 -0.003740 -0.002253 0.002885
8.46278 4.15508 6.11231 -0.002904 -0.000708 0.000290
10.37667 2.91748 5.08220 -0.009457 0.005020 -0.006906
7.24216 9.10247 7.18375 -0.005513 -0.002799 -0.000575
3.11721 6.16069 7.12746 0.001578 -0.001943 -0.004165
1.10854 10.14825 9.24061 0.002049 -0.000067 -0.000100
13.42366 12.14956 9.87991 -0.001305 -0.001801 0.000081
3.58344 0.32182 11.50644 -0.003154 -0.004062 0.001320
4.74219 11.66539 11.01173 -0.001790 -0.003631 -0.000597
13.24646 3.37067 11.16761 -0.000472 0.005352 0.007478
11.51443 3.42924 9.38424 -0.005386 0.003160 0.002170
1.16797 4.97792 6.84443 0.001297 0.003465 -0.013102
2.91371 4.38076 8.49390 -0.000170 -0.003515 -0.005662
11.81177 7.29390 3.67815 -0.003085 -0.000727 0.003952
9.72893 8.40459 8.18728 0.002501 -0.004154 0.000360
7.78763 10.65228 2.45170 -0.001348 0.003792 -0.001738
6.36441 12.55168 1.73350 0.001046 0.003532 -0.000440
7.87256 1.44496 4.99780 -0.001267 0.000781 -0.001810
9.30560 13.00697 5.72388 0.002105 0.002984 0.003149
4.02776 2.73148 3.04276 0.002029 0.002158 0.013459
2.83450 3.46224 0.97211 0.005284 -0.001292 0.006257
5.85282 1.52251 11.97954 -0.007786 -0.001544 0.000071
7.06447 0.86361 0.61173 -0.002299 0.000024 -0.000987
11.26459 6.60329 10.29740 0.005104 0.000804 0.007598
3.73380 2.85992 12.13868 -0.006733 0.001819 -0.002204
-----------------------------------------------------------------------------------
total drift: 0.001843 -0.016433 0.003595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4449317148 eV
energy without entropy= -1428.4917319097 energy(sigma->0) = -1428.46053178
d Force = 0.1947861E-03[ 0.126E-03, 0.264E-03] d Energy = 0.1907759E-03 0.401E-05
d Force = 0.3275829E+00[ 0.327E+00, 0.328E+00] d Ewald = 0.3275823E+00 0.661E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000191 1 .order -0.000195 -0.000264 -0.000126
(g-gl).g = 0.131E-02 g.g = 0.111E-02 gl.gl = 0.185E-02
g(Force) = 0.111E-02 g(Stress)= 0.000E+00 ortho =-0.205E-04
gamma = 0.70711
trial = 0.24147
opt step = 0.46205 (harmonic = 0.46205) maximal distance =0.00087951
next E = -1428.444993 (d E = -0.00025)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1511452E-04 (-0.2264840E-02)
number of electron 692.0000090 magnetization
augmentation part 29.5136916 magnetization
free energy = -0.142844495098E+04 energy without entropy= -0.142849173490E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3490616E-04 (-0.4775421E-04)
number of electron 692.0000090 magnetization
augmentation part 29.5136514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0231
1.0231
free energy = -0.142844498589E+04 energy without entropy= -0.142849179244E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) : 0.3408255E-05 (-0.1478591E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5136514 magnetization
free energy = -0.142844498248E+04 energy without entropy= -0.142849177180E+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 -57.1049 2 -55.1935 3 -55.2091 4 -57.1225 5 -55.0486
6 -55.2585 7 -55.2742 8 -55.1601 9 -57.1980 10 -57.2201
11 -55.3186 12 -54.4012 13 -54.2821 14 -55.8342 15 -54.3368
16 -54.4530 17 -55.6418 18 -54.2221 19 -54.3186 20 -55.3644
21 -54.3745 22 -54.2098 23 -57.3806 24 -55.4906 25 -55.4857
26 -57.4239 27 -55.3889 28 -55.4965 29 -55.4639 30 -55.3118
31 -57.3603 32 -57.4061 33 -55.2763 34 -54.0778 35 -54.0296
36 -55.3930 37 -53.8467 38 -54.1082 39 -55.5347 40 -54.1029
41 -54.2684 42 -55.2155 43 -54.2293 44 -54.0856 45 -57.2675
46 -55.2961 47 -55.3749 48 -57.2585 49 -55.2417 50 -55.4483
51 -55.2186 52 -55.1666 53 -56.9070 54 -57.4608 55 -55.3339
56 -54.1595 57 -54.2500 58 -55.6573 59 -54.1385 60 -54.2338
61 -55.9345 62 -54.3369 63 -54.5165 64 -55.3617 65 -54.6257
66 -54.4714 67 -57.1766 68 -55.3517 69 -55.3500 70 -57.2369
71 -55.1935 72 -55.2958 73 -55.3414 74 -55.2733 75 -57.2836
76 -57.1315 77 -55.2722 78 -54.1384 79 -54.1881 80 -55.7150
81 -54.0976 82 -54.1520 83 -56.4206 84 -54.9942 85 -54.9824
86 -56.0082 87 -55.1486 88 -54.5916 89 -57.8324 90 -55.5596
91 -55.5654 92 -57.6806 93 -55.3729 94 -55.4004 95 -55.3814
96 -55.3622 97 -57.3050 98 -57.2493 99 -55.3926 100 -54.4956
101 -54.3797 102 -55.8117 103 -54.2624 104 -54.4749 105 -55.4044
106 -53.7309 107 -53.7986 108 -53.5976 109 -53.9272 110 -53.9949
111 -70.2268 112 -70.5719 113 -70.8637 114 -70.8238 115 -70.6461
116 -70.5337 117 -70.5486 118 -70.6528 119 -71.1513 120 -70.7508
121 -77.2334 122 -75.7971 123 -75.7690 124 -75.9017 125 -75.9591
126 -76.8252 127 -76.0541 128 -76.1452 129 -76.1043 130 -76.1129
131 -77.2571 132 -76.0451 133 -75.8946 134 -75.4899 135 -75.7256
136 -77.1641 137 -75.8086 138 -75.9745 139 -75.9732 140 -75.8411
141 -77.0748 142 -76.6581 143 -76.4057 144 -76.0217 145 -75.9410
146 -37.9145 147 -38.0691 148 -37.5881 149 -37.5953 150 -37.7198
151 -37.7314 152 -37.4462 153 -37.4662 154 -37.7184 155 -37.6151
156 -38.3614 157 -38.1670 158 -37.2387 159 -37.3721 160 -36.9288
161 -37.2468 162 -37.2955 163 -37.3827 164 -37.5358 165 -37.3998
166 -38.2508 167 -38.0885 168 -37.1926 169 -37.6758 170 -37.3711
171 -37.3962 172 -37.5713 173 -37.6814 174 -37.9911 175 -37.8271
176 -38.1345 177 -38.2244 178 -37.2365 179 -37.6471 180 -37.3322
181 -37.1642 182 -37.8409 183 -38.0658 184 -38.1488 185 -37.7113
186 -38.2894 187 -38.3247 188 -37.6632 189 -37.6959 190 -37.5509
191 -37.7747 192 -36.8198 193 -36.9911 194 -37.2860 195 -37.5239
196 -39.8083 197 -36.7708
E-fermi : -0.3362 XC(G=0): -7.3943 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9491 2.00000
2 -22.6476 2.00000
3 -22.6325 2.00000
4 -22.5811 2.00000
5 -22.5758 2.00000
6 -22.5348 2.00000
7 -22.5069 2.00000
8 -22.4896 2.00000
9 -22.4241 2.00000
10 -22.3971 2.00000
11 -22.3556 2.00000
12 -22.3515 2.00000
13 -22.3112 2.00000
14 -22.2495 2.00000
15 -22.1784 2.00000
16 -22.0566 2.00000
17 -22.0445 2.00000
18 -21.9330 2.00000
19 -21.8817 2.00000
20 -21.8508 2.00000
21 -21.8400 2.00000
22 -21.8161 2.00000
23 -21.7564 2.00000
24 -21.6926 2.00000
25 -21.4548 2.00000
26 -20.2406 2.00000
27 -19.9072 2.00000
28 -19.8466 2.00000
29 -19.8312 2.00000
30 -19.7343 2.00000
31 -19.6967 2.00000
32 -19.6898 2.00000
33 -19.6530 2.00000
34 -19.6116 2.00000
35 -19.3351 2.00000
36 -18.1228 2.00000
37 -18.0566 2.00000
38 -17.9329 2.00000
39 -17.8903 2.00000
40 -17.7067 2.00000
41 -17.2417 2.00000
42 -17.0888 2.00000
43 -17.0729 2.00000
44 -16.9297 2.00000
45 -16.8593 2.00000
46 -16.8024 2.00000
47 -16.7242 2.00000
48 -16.6462 2.00000
49 -16.5493 2.00000
50 -16.3473 2.00000
51 -15.9773 2.00000
52 -15.9095 2.00000
53 -15.8160 2.00000
54 -15.7089 2.00000
55 -15.5777 2.00000
56 -15.3222 2.00000
57 -15.2336 2.00000
58 -15.2065 2.00000
59 -15.0288 2.00000
60 -14.9645 2.00000
61 -14.9490 2.00000
62 -14.7366 2.00000
63 -14.7044 2.00000
64 -14.6766 2.00000
65 -14.3786 2.00000
66 -14.2899 2.00000
67 -14.2456 2.00000
68 -14.1829 2.00000
69 -14.1509 2.00000
70 -14.1311 2.00000
71 -14.0432 2.00000
72 -13.9859 2.00000
73 -13.9428 2.00000
74 -13.9306 2.00000
75 -13.8818 2.00000
76 -13.8221 2.00000
77 -13.6649 2.00000
78 -13.5857 2.00000
79 -13.4458 2.00000
80 -13.3337 2.00000
81 -12.9967 2.00000
82 -12.8749 2.00000
83 -12.8446 2.00000
84 -12.7435 2.00000
85 -12.6139 2.00000
86 -12.5217 2.00000
87 -12.5076 2.00000
88 -12.4559 2.00000
89 -12.4020 2.00000
90 -12.2416 2.00000
91 -12.1312 2.00000
92 -11.9596 2.00000
93 -11.9240 2.00000
94 -11.6969 2.00000
95 -11.6602 2.00000
96 -11.5723 2.00000
97 -11.4175 2.00000
98 -11.4048 2.00000
99 -11.2716 2.00000
100 -11.1659 2.00000
101 -11.1261 2.00000
102 -11.0231 2.00000
103 -10.9959 2.00000
104 -10.9512 2.00000
105 -10.9336 2.00000
106 -10.8522 2.00000
107 -10.7884 2.00000
108 -10.6440 2.00000
109 -10.6083 2.00000
110 -10.5244 2.00000
111 -10.5003 2.00000
112 -10.4835 2.00000
113 -10.3741 2.00000
114 -10.3323 2.00000
115 -10.2916 2.00000
116 -10.2268 2.00000
117 -10.2174 2.00000
118 -10.1583 2.00000
119 -10.1330 2.00000
120 -10.0579 2.00000
121 -10.0048 2.00000
122 -9.9595 2.00000
123 -9.8715 2.00000
124 -9.7511 2.00000
125 -9.6653 2.00000
126 -9.5275 2.00000
127 -9.4227 2.00000
128 -9.3713 2.00000
129 -9.2813 2.00000
130 -9.1711 2.00000
131 -9.1323 2.00000
132 -9.0681 2.00000
133 -9.0569 2.00000
134 -8.9960 2.00000
135 -8.9047 2.00000
136 -8.8116 2.00000
137 -8.7705 2.00000
138 -8.7521 2.00000
139 -8.7395 2.00000
140 -8.6585 2.00000
141 -8.6490 2.00000
142 -8.4236 2.00000
143 -8.3557 2.00000
144 -8.3049 2.00000
145 -8.2366 2.00000
146 -8.0957 2.00000
147 -8.0622 2.00000
148 -8.0349 2.00000
149 -7.9674 2.00000
150 -7.8615 2.00000
151 -7.8176 2.00000
152 -7.8001 2.00000
153 -7.7506 2.00000
154 -7.7364 2.00000
155 -7.6701 2.00000
156 -7.6271 2.00000
157 -7.5835 2.00000
158 -7.5268 2.00000
159 -7.4830 2.00000
160 -7.3795 2.00000
161 -7.3433 2.00000
162 -7.2995 2.00000
163 -7.2542 2.00000
164 -7.1688 2.00000
165 -7.1492 2.00000
166 -7.1119 2.00000
167 -7.0949 2.00000
168 -7.0761 2.00000
169 -7.0694 2.00000
170 -7.0572 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 904.81754 904.81754 904.81754
Ewald -3851.26508 -24.39665 -3005.41676 -193.22816 2220.26358 1112.52484
Hartree 5956.96531 9571.24935 6492.45153 -325.24092 1129.40357 206.79372
E(xc) -2772.78033 -2774.79113 -2772.42144 1.04820 5.72775 4.86114
Local -10744.01322-18280.38223-12182.61556 546.76393 -3279.78168 -1239.46025
n-local -1260.12648 -1258.84087 -1258.31563 -8.24200 -0.03748 -5.04057
augment 137.02076 139.36694 140.74785 -0.40466 2.32692 0.18365
Kinetic 11610.35489 11708.81850 11663.60822 -19.30868 -79.12618 -75.64018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0266063 -14.1585544 -17.1442458 1.3877142 -1.2235105 4.2223466
in kB -12.5335630 -9.3267885 -11.2935792 0.9141412 -0.8059738 2.7814234
external PRESSURE = -11.0513102 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.117E+01 0.141E+02 -.594E+02 0.641E+00 -.139E+02 0.650E+02 0.524E+00 -.261E+00 -.568E+01 0.293E-03 -.250E-04 0.109E-03
-.367E+02 0.292E+02 -.387E+02 0.407E+02 -.318E+02 0.419E+02 -.395E+01 0.264E+01 -.324E+01 0.131E-03 0.185E-03 0.277E-03
-.406E+02 -.251E+02 -.931E+01 0.453E+02 0.287E+02 0.940E+01 -.473E+01 -.359E+01 -.972E-01 0.282E-03 -.393E-04 -.129E-04
0.555E+02 0.316E+02 0.180E+02 -.603E+02 -.350E+02 -.181E+02 0.487E+01 0.336E+01 0.977E-01 -.150E-03 -.133E-03 0.123E-03
0.415E+02 0.308E+02 0.392E+02 -.448E+02 -.352E+02 -.417E+02 0.323E+01 0.443E+01 0.245E+01 0.142E-03 -.509E-04 0.149E-04
0.476E+02 0.296E+02 0.124E+02 -.535E+02 -.296E+02 -.133E+02 0.589E+01 -.302E-02 0.872E+00 -.942E-04 0.447E-05 -.925E-04
-.456E+02 -.329E+02 -.474E+02 0.484E+02 0.371E+02 0.502E+02 -.282E+01 -.426E+01 -.280E+01 0.935E-04 0.598E-04 -.281E-03
-.682E+02 -.667E+01 -.523E+02 0.739E+02 0.597E+01 0.539E+02 -.574E+01 0.703E+00 -.159E+01 0.124E-03 0.281E-03 -.216E-03
0.560E+01 -.262E+02 -.577E+02 -.728E+01 0.279E+02 0.629E+02 0.168E+01 -.165E+01 -.520E+01 -.295E-03 -.748E-04 -.314E-03
0.730E+02 0.115E+02 -.622E+00 -.788E+02 -.123E+02 0.180E+01 0.573E+01 0.791E+00 -.118E+01 0.310E-03 -.128E-03 -.153E-03
-.336E+02 -.264E+02 0.656E+02 0.351E+02 0.288E+02 -.708E+02 -.150E+01 -.242E+01 0.520E+01 -.155E-03 0.364E-03 0.138E-03
-.411E+02 -.179E+02 0.149E+02 0.468E+02 0.190E+02 -.160E+02 -.576E+01 -.107E+01 0.103E+01 -.532E-04 0.271E-03 0.290E-03
-.404E+02 0.210E+02 0.631E+02 0.427E+02 -.223E+02 -.683E+02 -.232E+01 0.132E+01 0.526E+01 0.243E-03 -.120E-04 0.159E-03
0.243E+02 -.175E+02 -.564E+02 -.267E+02 0.188E+02 0.616E+02 0.240E+01 -.135E+01 -.523E+01 0.451E-04 0.189E-03 -.254E-03
0.228E+02 0.496E+02 0.548E+02 -.228E+02 -.546E+02 -.578E+02 0.904E-01 0.505E+01 0.298E+01 0.123E-03 -.206E-03 0.132E-03
0.382E+02 0.216E+02 0.610E+02 -.417E+02 -.222E+02 -.656E+02 0.356E+01 0.626E+00 0.462E+01 0.511E-04 -.321E-03 0.104E-03
-.506E+00 -.455E+02 -.373E+02 0.427E+00 0.506E+02 0.402E+02 0.780E-01 -.507E+01 -.294E+01 -.111E-03 -.255E-04 -.570E-04
-.279E+02 -.332E+02 -.465E+02 0.312E+02 0.337E+02 0.513E+02 -.335E+01 -.478E+00 -.476E+01 -.912E-04 -.893E-04 -.306E-04
0.375E+02 -.157E+02 -.441E+02 -.395E+02 0.171E+02 0.495E+02 0.203E+01 -.142E+01 -.535E+01 -.236E-05 -.195E-03 -.360E-03
0.438E+02 -.293E+02 -.177E+02 -.486E+02 0.324E+02 0.182E+02 0.481E+01 -.311E+01 -.455E+00 0.120E-03 -.516E-04 -.241E-03
-.139E+02 0.264E+02 0.247E+02 0.161E+02 -.279E+02 -.298E+02 -.216E+01 0.156E+01 0.508E+01 0.270E-03 0.335E-03 0.149E-03
-.399E+02 0.363E+02 0.208E+02 0.448E+02 -.392E+02 -.213E+02 -.494E+01 0.293E+01 0.501E+00 -.916E-04 0.187E-03 0.228E-03
0.561E+02 0.293E+01 0.316E+02 -.617E+02 -.480E+01 -.359E+02 0.556E+01 0.186E+01 0.432E+01 0.219E-04 0.339E-03 -.233E-03
0.956E+01 -.177E+02 0.174E+02 -.125E+02 0.195E+02 -.222E+02 0.295E+01 -.179E+01 0.485E+01 0.447E-03 0.130E-03 -.381E-04
-----------------------------------------------------------------------------------------------
0.927E+01 0.623E+01 0.601E+02 -.174E-12 0.842E-12 0.330E-12 -.926E+01 -.624E+01 -.600E+02 -.705E-02 -.218E-02 -.405E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58630 5.96917 11.82797 -0.003368 0.003167 -0.002022
0.28723 6.66560 12.41852 -0.005161 -0.002765 -0.002942
0.37777 7.93594 11.83163 -0.008863 -0.006965 -0.004643
12.76691 8.04983 10.80227 -0.004569 -0.005749 -0.006623
1.30713 8.87796 12.25618 0.004004 -0.003585 0.006451
2.12545 8.46513 13.30063 0.000899 -0.007730 0.008597
2.04899 7.18525 0.46581 -0.005346 -0.001589 0.009222
1.13301 6.23447 0.03189 -0.000118 0.003679 0.000504
2.90318 7.15928 1.68049 -0.002098 -0.000407 -0.002604
3.02705 9.29668 0.72948 0.001599 0.008325 -0.007312
3.66435 9.06232 3.09789 -0.001213 0.003259 0.015640
4.60289 10.08237 3.23879 0.002318 0.004434 0.002655
4.68438 10.80141 4.43246 -0.009536 -0.003777 0.005154
3.82096 10.47825 5.47743 0.003038 0.000553 -0.000645
2.88437 9.44558 5.34378 -0.003473 -0.001807 -0.013427
2.80618 8.73826 4.15837 -0.002196 -0.000509 -0.004726
4.46842 12.27941 6.99410 -0.011354 -0.003500 0.006620
5.85688 12.37485 7.02770 -0.004065 0.001878 0.000057
6.44242 0.03165 7.60075 -0.002438 0.004188 0.005545
5.63503 1.04371 8.12224 0.013342 0.012585 0.009679
4.24210 0.95410 8.04675 0.007374 -0.001752 0.002246
3.66427 13.30438 7.47900 -0.000637 -0.004123 -0.002185
7.18490 2.07153 9.82086 -0.005003 -0.004514 -0.000954
7.30348 3.44368 10.38542 -0.000190 0.010301 0.011111
6.35034 4.25670 9.76415 0.001793 0.002306 0.004233
5.66994 3.45720 8.72415 -0.008105 -0.006483 -0.008262
6.14357 5.58831 10.10986 -0.002037 0.015435 0.000737
7.01001 6.07363 11.08094 -0.003549 0.001144 -0.005605
7.98493 5.26942 11.67709 -0.004303 -0.005578 -0.008270
8.15546 3.92320 11.37432 0.010030 -0.003043 0.010932
8.83754 6.12820 12.52604 0.000879 0.002379 0.000748
7.20222 7.46902 11.55767 0.005967 -0.005057 -0.004311
9.27169 8.58196 12.48056 0.003394 0.006167 0.000390
10.27651 8.53123 0.04910 -0.000347 0.002671 -0.001577
11.27322 9.49707 0.06153 -0.001740 -0.001516 0.002806
11.24878 10.53742 12.54003 0.005054 0.000873 -0.002890
10.21495 10.63197 11.60900 0.000070 -0.002255 -0.004277
9.22748 9.65277 11.57314 0.001610 -0.003622 -0.002182
12.61076 11.97455 0.37781 0.006407 0.001391 -0.004051
0.47975 12.09670 0.75553 -0.007287 -0.002360 -0.000045
0.79779 12.48979 2.06126 -0.001748 0.001565 0.008063
13.23754 12.79223 2.95149 -0.001776 -0.000062 -0.013045
11.90393 12.77611 2.51986 0.003548 0.000711 0.002077
11.58539 12.35391 1.24610 0.013454 -0.000459 0.002421
12.57598 12.31267 5.24207 0.002267 -0.001930 0.002250
12.62327 13.03222 6.51970 0.003946 0.009223 0.002113
0.20958 0.47840 6.45709 -0.004383 -0.006326 -0.001599
0.70028 0.52488 5.03562 0.007735 0.002624 -0.000107
0.62662 1.17000 7.59100 -0.002551 -0.003074 0.002584
13.32274 0.97104 8.73711 -0.007076 0.000956 0.001475
12.15544 0.21239 8.70870 0.009574 0.003338 -0.003180
11.79314 12.89797 7.62063 -0.000198 0.002935 0.004064
11.45647 0.32130 10.00083 -0.006253 -0.004040 -0.014332
0.05005 1.49774 10.15183 0.005020 -0.008093 -0.005738
11.92515 1.47426 12.16453 -0.008090 0.005689 0.016145
10.57572 1.48244 12.56437 0.000299 -0.001967 -0.008988
10.21189 1.92330 0.43184 0.005832 0.000691 -0.009144
11.18397 2.38971 1.31802 -0.005892 0.004106 0.010477
12.52912 2.35633 0.94444 -0.005262 -0.002051 -0.015069
12.90082 1.89022 13.09014 0.002975 -0.004287 -0.011176
9.78354 3.38735 3.06605 0.011303 -0.007532 -0.004437
8.84336 4.02785 2.25239 -0.006515 0.003815 -0.013769
7.76911 4.70953 2.82976 0.003317 -0.003593 -0.003652
7.62475 4.75517 4.21430 -0.011746 0.008406 0.000147
8.56318 4.10168 5.02578 -0.006372 0.003443 -0.001038
9.63162 3.41711 4.46021 0.007109 -0.005583 0.006649
5.38096 5.38342 5.36368 0.005840 0.007749 0.006352
5.10568 6.52385 6.31163 -0.005317 0.004222 0.004765
6.21606 7.37669 6.30382 0.001526 0.006057 0.001063
7.16077 6.88820 5.27748 -0.004718 -0.000899 0.006273
6.36658 8.45314 7.17453 0.003617 0.001330 -0.002538
5.29995 8.65756 8.03737 -0.004088 -0.001078 -0.003859
4.14489 7.87394 7.99676 0.001706 -0.000024 -0.004331
4.01460 6.77511 7.14448 0.000067 -0.002712 -0.002348
3.14582 8.49528 8.91140 0.013545 0.002670 -0.006840
5.10477 9.75481 9.01390 0.002015 0.003705 -0.000503
3.04580 10.78550 9.98359 -0.002728 -0.004477 -0.006315
1.68490 10.94672 9.70108 -0.002086 -0.006673 -0.004117
1.02056 12.11966 10.04757 0.004174 -0.005794 -0.002359
1.72746 13.19469 10.59307 -0.000892 0.006816 0.001236
3.05334 12.99195 10.98962 0.002285 -0.000102 0.001051
3.70537 11.79082 10.71193 -0.003090 -0.005747 -0.002989
1.50015 3.64568 9.98867 0.014726 0.001816 0.035614
0.09997 3.07126 10.15599 0.010122 0.002524 -0.024281
12.56963 3.59385 9.17205 0.004523 0.005129 -0.003441
12.96241 4.29618 8.08384 0.014864 -0.006376 -0.002658
0.90008 4.51222 7.79256 -0.026393 -0.009499 0.007540
1.86099 4.17257 8.68147 0.008520 -0.008034 0.001573
11.06850 5.85134 7.88082 -0.008054 -0.001272 0.001760
10.85942 6.98217 6.97295 0.003571 0.000456 -0.000408
11.50282 6.70413 5.75808 -0.001779 0.001330 -0.005621
12.28988 5.45835 5.93606 -0.007981 0.007729 -0.002836
11.37918 7.53747 4.64914 0.001960 -0.006327 0.000627
10.62512 8.68451 4.87398 0.003098 -0.004403 -0.003396
10.10414 9.00864 6.12859 -0.008015 -0.001873 0.012072
10.17892 8.16434 7.22365 -0.000875 -0.003332 0.001554
9.33163 10.25993 6.01510 0.004845 0.005143 -0.012227
10.09847 9.67955 3.90406 -0.004211 0.002783 0.010406
8.61701 11.70599 4.14102 0.009170 -0.023425 0.006151
7.81601 11.59306 3.00109 0.003673 0.007000 0.005677
7.02484 12.66618 2.59174 -0.008411 0.007004 -0.008375
7.03875 0.38436 3.33535 0.000577 0.004410 0.004272
7.88124 0.50770 4.44547 0.002450 0.016478 0.010787
8.67179 12.91582 4.84413 -0.001556 -0.006315 -0.005611
5.58970 1.74093 1.94128 -0.003339 0.010736 -0.015093
4.40481 2.47331 2.05252 -0.014737 0.007941 0.001463
3.75137 2.87598 0.89060 -0.003270 0.003160 0.001252
4.26147 2.54291 13.03561 0.008750 -0.007372 0.020831
5.44415 1.80906 12.94889 0.010420 -0.009462 -0.000384
6.12891 1.41515 0.69461 -0.008816 0.001038 0.004024
12.04699 6.85894 10.90873 0.004313 0.002317 -0.000528
3.40906 8.47673 1.82729 0.000054 0.005297 -0.002774
6.19866 2.15637 8.80331 -0.002370 -0.006212 -0.002372
8.40415 7.46460 12.30957 0.006580 0.002210 0.001571
13.41572 13.00461 4.34957 -0.003188 -0.005322 0.004690
12.28269 1.05972 10.84792 0.000199 0.005113 0.006702
6.69298 5.63613 4.85753 0.018290 -0.001534 -0.007513
3.74883 9.65959 9.45302 -0.003341 0.005395 0.000333
12.03810 5.02098 7.28118 -0.000279 -0.004076 0.009078
9.31053 10.58514 4.65564 -0.003992 0.004656 -0.004001
3.78045 11.10894 6.69543 0.012267 0.017655 0.003244
12.15769 4.84981 12.07834 0.000932 -0.003831 0.007352
12.52872 8.94943 10.00854 0.004860 -0.012061 0.009621
3.10077 6.23476 2.45378 -0.003005 -0.004759 0.007224
3.33845 10.46789 0.58112 0.001683 -0.012263 0.004770
12.28125 11.47844 12.52577 0.003014 -0.000694 0.004976
7.75837 1.05545 10.17307 -0.001470 -0.002011 0.006945
4.81938 3.83123 7.92768 0.009639 0.002314 0.006814
9.75469 5.77225 13.24845 0.002475 0.002431 -0.002958
6.48990 8.43785 11.34169 0.000301 0.011450 -0.007953
10.93375 2.76820 2.62948 -0.010395 0.003486 0.000782
11.96626 11.27944 5.00105 0.002204 0.001101 -0.003161
1.53361 1.25796 4.53510 0.001173 -0.001142 0.001840
10.34352 13.33389 10.24596 0.004621 0.005296 0.003274
2.26890 3.72971 10.95373 -0.020089 -0.003957 -0.041341
1.23349 1.01582 10.79229 0.001202 -0.003138 -0.000270
4.68149 4.43537 5.07481 -0.010166 -0.013765 -0.004070
8.15948 7.44535 4.84291 0.003029 0.001854 -0.005707
2.00717 8.09527 9.12335 -0.013655 -0.004681 0.003298
5.91611 10.59739 9.34999 -0.005897 -0.002352 -0.003931
6.21976 1.46221 3.14087 0.012911 -0.007203 0.006696
10.51669 5.63825 8.95932 0.003159 0.000478 -0.009326
13.03702 4.89997 5.15227 0.006619 -0.009731 0.000358
8.77763 10.87292 6.92447 -0.005871 0.002196 0.009714
10.24366 9.71188 2.69711 0.001165 -0.003671 -0.005869
1.34916 9.88284 11.84265 0.000839 0.001450 -0.002014
1.03658 5.25208 0.49429 -0.003360 -0.005929 0.005723
5.24595 10.34392 2.40141 0.003465 -0.002894 -0.006657
5.39740 11.61805 4.52791 0.001705 -0.002367 -0.001040
2.19837 9.23847 6.16548 -0.000679 0.003974 0.005604
2.05984 7.95256 4.04149 0.001546 0.008006 0.003461
6.49676 11.56577 6.68373 0.007901 -0.003222 0.001380
7.52607 0.08305 7.69158 0.001579 0.005351 0.003942
3.62088 1.73868 8.47179 -0.001478 0.006684 0.005089
2.58648 13.16428 7.47101 0.004208 0.000174 0.003748
5.38669 6.20651 9.62902 0.010082 -0.006106 0.002846
8.93001 3.31550 11.84320 -0.009422 0.006544 -0.001569
10.29389 7.73370 0.78356 -0.004148 0.000912 0.002839
12.04787 9.46066 0.82579 0.000342 -0.002336 0.002082
10.17521 11.47023 10.91642 0.003912 -0.002050 -0.003311
8.42541 9.73463 10.84031 0.003935 -0.001510 -0.002081
1.27739 11.83313 0.06149 0.001173 -0.000402 -0.004731
1.83940 12.51694 2.38250 0.002619 -0.002031 0.001706
11.10698 13.07066 3.20223 0.000770 -0.000062 -0.000880
10.54644 12.28958 0.92730 -0.004046 0.001954 -0.004503
1.49377 1.82746 7.56206 0.005176 0.000822 -0.000110
10.92888 12.23214 7.65081 -0.002340 -0.000417 0.000572
9.80855 1.10960 11.88825 0.000215 0.001771 -0.003689
9.16479 1.87981 0.72968 -0.002089 0.000245 -0.000973
13.28866 2.67148 1.66131 0.002091 0.005726 0.008588
0.48806 1.85153 12.83482 -0.003306 -0.000021 0.002109
8.98626 4.06257 1.17577 -0.004235 -0.000136 0.005198
7.05890 5.24206 2.19545 -0.003952 -0.002068 0.003359
8.46269 4.15504 6.11212 -0.003527 -0.000122 0.005342
10.37653 2.91752 5.08200 -0.007914 0.003694 -0.004310
7.24196 9.10248 7.18369 -0.005506 -0.002701 -0.000545
3.11706 6.16061 7.12727 0.003968 0.000071 -0.003698
1.10836 10.14817 9.24054 0.004259 0.003055 0.001703
13.42362 12.14961 9.87985 -0.003367 -0.001455 -0.000166
3.58334 0.32165 11.50658 -0.002941 -0.003390 0.001548
4.74203 11.66518 11.01191 0.000236 -0.003018 0.000181
13.24662 3.37080 11.16745 -0.001112 0.006340 0.012294
11.51434 3.42939 9.38430 -0.002365 0.003672 0.001366
1.16792 4.97766 6.84418 0.001754 0.004842 -0.016538
2.91368 4.38043 8.49350 0.001426 -0.002617 -0.007074
11.81156 7.29387 3.67807 -0.002533 -0.000629 0.001975
9.72886 8.40440 8.18737 0.003249 -0.004247 -0.001534
7.78760 10.65242 2.45171 -0.001861 0.002583 -0.003010
6.36451 12.55187 1.73367 -0.001470 0.002694 -0.004198
7.87264 1.44505 4.99791 -0.001028 -0.002777 -0.003828
9.30568 13.00700 5.72391 -0.000357 0.002755 0.000330
4.02793 2.73172 3.04315 0.005834 -0.000476 0.001630
2.83450 3.46239 0.97235 0.009364 -0.004074 0.005827
5.85253 1.52232 11.97960 -0.009169 -0.000687 0.001350
7.06451 0.86348 0.61174 -0.005236 0.001613 -0.002452
11.26460 6.60304 10.29748 0.005630 0.000477 0.008241
3.73362 2.85974 12.13898 -0.011795 0.004907 -0.011407
-----------------------------------------------------------------------------------
total drift: 0.001403 -0.017244 0.004557
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4449824798 eV
energy without entropy= -1428.4917718000 energy(sigma->0) = -1428.46057892
d Force = 0.5552267E-04[-0.394E-05, 0.115E-03] d Energy = 0.5076499E-04 0.476E-05
d Force = 0.2989837E+00[ 0.299E+00, 0.299E+00] d Ewald = 0.2989835E+00 0.236E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1569065E-03 (-0.3259106E-02)
number of electron 692.0000090 magnetization
augmentation part 29.5136086 magnetization
free energy = -0.142844514279E+04 energy without entropy= -0.142849190941E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.5265354E-04 (-0.7047305E-04)
number of electron 692.0000090 magnetization
augmentation part 29.5136920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0013
1.0013
free energy = -0.142844519545E+04 energy without entropy= -0.142849202476E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) : 0.4209389E-05 (-0.1952260E-05)
number of electron 692.0000090 magnetization
augmentation part 29.5136920 magnetization
free energy = -0.142844519124E+04 energy without entropy= -0.142849199126E+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 -57.1049 2 -55.1934 3 -55.2091 4 -57.1225 5 -55.0485
6 -55.2585 7 -55.2743 8 -55.1601 9 -57.1979 10 -57.2202
11 -55.3189 12 -54.4014 13 -54.2825 14 -55.8341 15 -54.3372
16 -54.4532 17 -55.6418 18 -54.2219 19 -54.3183 20 -55.3642
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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 904.81754 904.81754 904.81754
Ewald -3851.34285 -24.86765 -3004.90245 -193.08126 2220.19039 1112.59026
Hartree 5956.92965 9571.03626 6492.68232 -325.10596 1129.46480 206.80993
E(xc) -2772.78125 -2774.79267 -2772.42015 1.04821 5.72731 4.86093
Local -10743.90469-18279.73315-12183.32016 546.46557 -3279.79771 -1239.52262
n-local -1260.12412 -1258.84481 -1258.31777 -8.24200 -0.03338 -5.04375
augment 137.02068 139.36671 140.74642 -0.40421 2.32710 0.18340
Kinetic 11610.37996 11708.84592 11663.57060 -19.29150 -79.12167 -75.63098
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0050926 -14.1718516 -17.1436319 1.3888472 -1.2431733 4.2471685
in kB -12.5193911 -9.3355479 -11.2931748 0.9148875 -0.8189265 2.7977745
external PRESSURE = -11.0493713 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.933E+01 0.624E+01 0.600E+02 0.297E-12 -.398E-12 -.116E-11 -.933E+01 -.628E+01 -.600E+02 0.177E-02 0.227E-01 0.133E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58633 5.96897 11.82824 -0.006289 0.001045 -0.004229
0.28721 6.66533 12.41873 -0.008556 -0.000495 -0.006761
0.37772 7.93557 11.83171 -0.003574 -0.004215 -0.001256
12.76697 8.04950 10.80234 -0.004696 -0.009532 -0.004410
1.30716 8.87765 12.25628 0.000167 -0.003553 0.002362
2.12533 8.46480 13.30079 0.003379 -0.002597 0.008928
2.04873 7.18505 0.46614 -0.002678 -0.000082 0.008719
1.13281 6.23430 0.03212 0.002753 0.001482 0.005806
2.90307 7.15917 1.68068 -0.000960 -0.002208 0.003499
3.02712 9.29654 0.72946 -0.000959 0.001274 -0.005154
3.66436 9.06249 3.09809 -0.004500 -0.002294 0.005808
4.60292 10.08240 3.23879 0.002205 0.004378 0.005208
4.68435 10.80139 4.43246 -0.004077 0.000902 0.003173
3.82098 10.47838 5.47731 0.001362 0.003114 0.006416
2.88432 9.44585 5.34366 -0.009306 -0.003337 -0.006470
2.80603 8.73849 4.15834 -0.002887 -0.000526 -0.002181
4.46852 12.27950 6.99429 -0.011310 -0.001332 0.006328
5.85705 12.37500 7.02782 -0.007203 -0.000050 0.001299
6.44256 0.03168 7.60104 -0.004379 0.007559 0.005874
5.63525 1.04385 8.12257 0.008840 0.004120 0.006110
4.24229 0.95413 8.04705 0.005305 -0.000039 0.001477
3.66433 13.30452 7.47911 0.004095 -0.005016 -0.000821
7.18482 2.07155 9.82121 -0.003382 -0.003815 0.001054
7.30338 3.44380 10.38582 -0.000824 0.007794 0.008083
6.35034 4.25675 9.76428 0.004415 0.004700 0.007950
5.67009 3.45726 8.72423 -0.004139 -0.008455 -0.003528
6.14371 5.58848 10.10991 -0.004146 0.011517 -0.003370
7.01006 6.07392 11.08085 0.000777 -0.001072 -0.002077
7.98493 5.26969 11.67716 -0.003001 -0.007921 -0.007168
8.15544 3.92336 11.37467 0.007114 0.000442 0.009946
8.83759 6.12849 12.52612 0.000715 0.000613 -0.001829
7.20244 7.46924 11.55748 0.002075 0.000573 -0.005144
9.27186 8.58207 12.48048 0.002387 0.006596 -0.000379
10.27647 8.53142 0.04914 0.004534 0.006775 -0.000743
11.27329 9.49728 0.06159 -0.005623 -0.006000 0.000798
11.24916 10.53742 12.53990 0.001372 0.002618 -0.003986
10.21538 10.63201 11.60880 -0.005202 -0.010031 -0.005294
9.22775 9.65264 11.57292 0.006786 0.006631 -0.005470
12.61096 11.97463 0.37768 0.005834 0.000409 -0.003127
0.47981 12.09661 0.75554 0.001121 -0.002594 -0.002480
0.79795 12.48969 2.06128 -0.002254 0.001064 0.006215
13.23764 12.79218 2.95130 0.002121 0.000722 -0.002335
11.90406 12.77612 2.51974 0.003946 0.001256 0.003672
11.58567 12.35394 1.24599 0.005270 0.000161 0.000258
12.57605 12.31267 5.24212 0.002966 -0.002416 -0.001021
12.62330 13.03233 6.51968 0.003285 0.007194 0.001767
0.20972 0.47835 6.45712 -0.005261 -0.006577 -0.005285
0.70051 0.52486 5.03570 0.004880 -0.001337 -0.002419
0.62669 1.16993 7.59090 0.001533 0.000838 0.006825
13.32277 0.97115 8.73698 -0.006491 -0.000844 0.004462
12.15552 0.21251 8.70854 0.007103 0.005781 0.001854
11.79315 12.89818 7.62061 -0.003499 -0.002296 -0.000696
11.45642 0.32144 10.00062 0.000158 -0.000433 -0.010688
0.05009 1.49766 10.15179 0.005345 -0.002882 -0.005741
11.92508 1.47432 12.16454 -0.004039 0.003884 0.009279
10.57570 1.48241 12.56417 -0.000199 -0.000921 -0.007683
10.21189 1.92329 0.43154 -0.002301 0.002134 0.000026
11.18381 2.38970 1.31795 -0.002997 0.002455 0.003920
12.52897 2.35632 0.94418 -0.002670 0.001872 -0.002891
12.90081 1.89020 13.09004 0.001167 -0.003828 -0.010794
9.78350 3.38726 3.06601 0.003699 -0.002815 -0.004623
8.84319 4.02788 2.25220 -0.003045 0.000614 -0.002516
7.76900 4.70958 2.82971 0.003219 -0.004282 -0.003446
7.62463 4.75529 4.21433 -0.007962 0.004346 -0.007627
8.56300 4.10179 5.02573 -0.001007 -0.000667 -0.001684
9.63151 3.41707 4.46028 -0.000269 0.000454 -0.006387
5.38097 5.38341 5.36360 0.000263 0.002287 0.005097
5.10559 6.52387 6.31161 -0.002440 0.003090 0.001788
6.21600 7.37676 6.30376 -0.001700 0.002353 0.000593
7.16065 6.88826 5.27744 0.000034 -0.000612 0.003312
6.36641 8.45316 7.17445 0.002658 0.001854 -0.001929
5.29977 8.65765 8.03726 -0.002112 -0.003578 -0.005664
4.14478 7.87397 7.99667 0.000350 -0.002632 -0.006284
4.01448 6.77510 7.14437 -0.000323 -0.002823 -0.002082
3.14578 8.49519 8.91127 0.002808 0.002868 -0.001798
5.10463 9.75479 9.01377 -0.002485 0.001673 -0.000471
3.04575 10.78537 9.98356 -0.006730 -0.001696 -0.005348
1.68477 10.94664 9.70103 0.000644 -0.004234 -0.002824
1.02049 12.11966 10.04750 0.005918 -0.004518 -0.001442
1.72743 13.19477 10.59309 -0.001216 0.000065 -0.000928
3.05327 12.99184 10.98969 0.000819 -0.001091 0.000831
3.70528 11.79071 10.71202 -0.004526 -0.008416 -0.004852
1.50043 3.64572 9.98854 0.001127 -0.001677 0.014397
0.10016 3.07121 10.15578 0.005634 0.007021 -0.017123
12.56968 3.59398 9.17193 0.001796 -0.000448 0.001961
12.96254 4.29606 8.08365 0.002920 -0.004699 -0.002212
0.89978 4.51192 7.79230 -0.007519 -0.003750 -0.001450
1.86105 4.17234 8.68095 0.002740 -0.009835 0.007778
11.06830 5.85125 7.88075 -0.000530 -0.003840 -0.002723
10.85948 6.98205 6.97276 -0.003334 0.005801 0.004688
11.50271 6.70407 5.75787 -0.000130 -0.001918 -0.002514
12.28978 5.45831 5.93594 -0.003984 0.002025 -0.004147
11.37902 7.53739 4.64901 -0.000491 -0.001785 0.002197
10.62502 8.68450 4.87396 0.003735 -0.008384 0.001272
10.10397 9.00853 6.12870 -0.007216 0.002045 0.004994
10.17881 8.16424 7.22365 0.001981 -0.008907 0.001942
9.33153 10.25994 6.01511 0.003315 0.005695 -0.006147
10.09846 9.67947 3.90418 -0.004772 0.005805 0.003664
8.61702 11.70577 4.14111 0.002685 -0.009261 0.002401
7.81591 11.59326 3.00110 0.008276 -0.001433 0.007713
7.02481 12.66630 2.59170 -0.005232 0.015138 0.000358
7.03879 0.38455 3.33544 0.003896 0.001419 0.005873
7.88137 0.50786 4.44564 -0.002909 0.010417 0.002020
8.67164 12.91583 4.84410 0.007230 -0.010265 0.002517
5.58976 1.74116 1.94129 -0.000753 0.007416 -0.011751
4.40479 2.47348 2.05253 -0.010829 0.007932 0.017578
3.75142 2.87602 0.89074 -0.007892 0.005472 0.000113
4.26138 2.54275 13.03578 0.001822 -0.002682 0.016817
5.44388 1.80895 12.94895 0.014424 -0.012707 -0.000868
6.12875 1.41505 0.69455 -0.004351 0.000408 0.009602
12.04704 6.85866 10.90887 0.005846 0.001285 0.001328
3.40908 8.47669 1.82739 -0.000266 0.002622 -0.001411
6.19876 2.15635 8.80352 0.000094 -0.000705 0.000936
8.40435 7.46479 12.30949 0.003094 0.001973 0.000985
13.41592 13.00449 4.34966 -0.003800 -0.004330 -0.001540
12.28269 1.05986 10.84790 -0.000611 0.001939 0.001955
6.69300 5.63606 4.85739 0.011048 0.006585 -0.000772
3.74869 9.65950 9.45293 -0.002614 0.004457 0.000037
12.03809 5.02089 7.28110 -0.002616 -0.001151 0.007428
9.31057 10.58520 4.65569 -0.003198 0.000179 -0.001900
3.78047 11.10911 6.69550 0.013286 0.015418 -0.001354
12.15762 4.84965 12.07870 0.001434 -0.003968 0.007443
12.52882 8.94899 10.00859 0.004278 -0.008084 0.006601
3.10060 6.23468 2.45415 -0.003660 -0.000214 0.003454
3.33858 10.46763 0.58109 0.002398 -0.007549 0.002867
12.28156 11.47848 12.52568 0.003366 -0.000931 0.003440
7.75824 1.05548 10.17358 -0.002170 -0.001002 0.006425
4.81971 3.83130 7.92774 0.005062 0.003881 0.001748
9.75474 5.77242 13.24845 0.003392 0.002657 -0.001582
6.49014 8.43818 11.34141 0.003651 0.007483 -0.006752
10.93360 2.76810 2.62939 -0.009787 0.003115 0.000941
11.96635 11.27946 5.00092 0.002071 0.001947 -0.001367
1.53383 1.25783 4.53509 0.002037 0.000217 0.002338
10.34357 13.33411 10.24591 0.000552 0.003329 0.001899
2.26909 3.72969 10.95321 -0.007461 -0.001932 -0.025277
1.23356 1.01582 10.79229 -0.000565 -0.002010 -0.000842
4.68136 4.43531 5.07470 -0.005378 -0.007835 -0.002251
8.15937 7.44547 4.84282 -0.000116 0.000272 -0.004626
2.00698 8.09519 9.12342 -0.005057 -0.003082 0.000594
5.91581 10.59736 9.34992 -0.000967 0.002047 -0.002618
6.22009 1.46249 3.14110 0.006829 -0.003505 -0.002934
10.51659 5.63809 8.95922 0.001041 0.001173 -0.007607
13.03695 4.89969 5.15223 0.003147 -0.005976 0.002121
8.77752 10.87295 6.92459 -0.003764 -0.000149 0.005123
10.24367 9.71185 2.69717 0.000652 -0.003949 -0.002438
1.34920 9.88258 11.84257 0.001188 -0.001928 -0.000377
1.03639 5.25199 0.49468 -0.003908 -0.006398 0.005362
5.24602 10.34372 2.40147 0.004979 -0.001910 -0.008407
5.39750 11.61795 4.52793 0.001302 -0.002642 -0.000971
2.19831 9.23883 6.16556 0.001862 0.004677 0.001701
2.05966 7.95283 4.04157 0.001606 0.007960 0.002673
6.49693 11.56589 6.68390 0.008025 -0.003100 0.001057
7.52612 0.08320 7.69186 0.004454 0.004789 0.003938
3.62104 1.73881 8.47202 -0.000556 0.005256 0.004717
2.58657 13.16435 7.47115 0.003543 0.000601 0.003745
5.38693 6.20655 9.62889 0.008508 -0.004279 0.001995
8.92988 3.31561 11.84360 -0.008844 0.006650 -0.000997
10.29370 7.73403 0.78368 -0.004001 -0.000200 0.004009
12.04779 9.46079 0.82585 0.002676 -0.002208 0.004775
10.17567 11.47015 10.91605 0.004070 -0.002196 -0.002936
8.42577 9.73455 10.83988 0.005955 -0.002104 0.000145
1.27747 11.83307 0.06140 -0.000545 -0.000023 -0.002873
1.83957 12.51677 2.38259 0.001410 -0.002077 0.001254
11.10711 13.07066 3.20213 0.000830 -0.000269 -0.001393
10.54664 12.28967 0.92709 -0.001273 0.002039 -0.003568
1.49393 1.82737 7.56200 0.003886 -0.000266 -0.000262
10.92881 12.23229 7.65075 0.000230 0.001929 0.000693
9.80856 1.10961 11.88808 -0.000604 0.001267 -0.004844
9.16467 1.87975 0.72959 0.002595 0.000238 -0.003506
13.28843 2.67157 1.66139 -0.000830 0.003857 0.003974
0.48802 1.85148 12.83481 -0.002180 -0.000100 0.001343
8.98607 4.06258 1.17573 -0.003818 0.000007 0.000496
7.05872 5.24208 2.19543 -0.003725 -0.002037 0.003489
8.46256 4.15501 6.11198 -0.004269 0.000685 0.008624
10.37630 2.91760 5.08175 -0.001447 -0.000951 0.002945
7.24169 9.10245 7.18361 -0.002529 -0.000402 -0.000484
3.11695 6.16054 7.12703 0.004919 0.001089 -0.003088
1.10822 10.14812 9.24048 0.004088 0.002811 0.001583
13.42353 12.14964 9.87977 -0.002938 -0.001412 -0.000142
3.58320 0.32144 11.50674 -0.001459 -0.001739 0.002579
4.74187 11.66493 11.01209 0.001016 -0.002567 0.000488
13.24678 3.37100 11.16741 0.000744 0.003848 0.006299
11.51423 3.42959 9.38437 0.003863 0.004862 -0.000057
1.16790 4.97745 6.84373 -0.001985 0.001023 -0.009804
2.91367 4.38006 8.49301 0.003870 -0.001377 -0.009398
11.81131 7.29383 3.67800 -0.001177 -0.001255 -0.001364
9.72882 8.40415 8.18744 0.003253 -0.004297 -0.001763
7.78755 10.65259 2.45169 -0.002345 0.003669 -0.003115
6.36459 12.55209 1.73379 -0.005422 0.001734 -0.009675
7.87271 1.44512 4.99798 -0.000279 0.000478 -0.001314
9.30576 13.00706 5.72396 -0.003868 0.001876 -0.004179
4.02817 2.73197 3.04358 0.008032 -0.002125 -0.008143
2.83462 3.46251 0.97268 0.009247 -0.004195 0.004613
5.85212 1.52211 11.97968 -0.008701 -0.001131 -0.000163
7.06449 0.86337 0.61172 -0.008969 0.003599 -0.002724
11.26468 6.60279 10.29765 0.004376 -0.000229 0.007467
3.73329 2.85961 12.13915 -0.009946 0.003818 -0.009166
-----------------------------------------------------------------------------------
total drift: 0.003335 -0.018345 0.008077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4451912387 eV
energy without entropy= -1428.4919912587 energy(sigma->0) = -1428.46079125
d Force = 0.2111362E-03[ 0.154E-03, 0.268E-03] d Energy = 0.2087589E-03 0.238E-05
d Force = 0.3444053E-01[ 0.344E-01, 0.345E-01] d Ewald = 0.3444092E-01-0.380E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000209 1 .order -0.000211 -0.000268 -0.000154
(g-gl).g = 0.109E-02 g.g = 0.117E-02 gl.gl = 0.111E-02
g(Force) = 0.117E-02 g(Stress)= 0.000E+00 ortho =-0.179E-04
gamma = 0.98893
trial = 0.23310
opt step = 0.54641 (harmonic = 0.54641) maximal distance =0.00121165
next E = -1428.445297 (d E = -0.00031)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1245760E-05 (-0.5869529E-02)
number of electron 692.0000091 magnetization
augmentation part 29.5136015 magnetization
free energy = -0.142844519420E+04 energy without entropy= -0.142849198373E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.9404287E-04 (-0.1254419E-03)
number of electron 692.0000091 magnetization
augmentation part 29.5137044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0124
1.0124
free energy = -0.142844528825E+04 energy without entropy= -0.142849214850E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) : 0.7398994E-05 (-0.3561858E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5137044 magnetization
free energy = -0.142844528085E+04 energy without entropy= -0.142849210887E+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 -57.1048 2 -55.1934 3 -55.2091 4 -57.1222 5 -55.0484
6 -55.2585 7 -55.2746 8 -55.1602 9 -57.1979 10 -57.2201
11 -55.3193 12 -54.4017 13 -54.2828 14 -55.8339 15 -54.3377
16 -54.4535 17 -55.6415 18 -54.2215 19 -54.3178 20 -55.3636
21 -54.3741 22 -54.2092 23 -57.3803 24 -55.4907 25 -55.4853
26 -57.4247 27 -55.3887 28 -55.4964 29 -55.4638 30 -55.3118
31 -57.3598 32 -57.4063 33 -55.2760 34 -54.0776 35 -54.0293
36 -55.3929 37 -53.8470 38 -54.1083 39 -55.5339 40 -54.1023
41 -54.2682 42 -55.2152 43 -54.2290 44 -54.0852 45 -57.2665
46 -55.2962 47 -55.3748 48 -57.2582 49 -55.2414 50 -55.4486
51 -55.2187 52 -55.1666 53 -56.9072 54 -57.4604 55 -55.3342
56 -54.1592 57 -54.2505 58 -55.6577 59 -54.1387 60 -54.2337
61 -55.9358 62 -54.3373 63 -54.5166 64 -55.3616 65 -54.6255
66 -54.4707 67 -57.1766 68 -55.3525 69 -55.3508 70 -57.2378
71 -55.1937 72 -55.2962 73 -55.3425 74 -55.2740 75 -57.2824
76 -57.1314 77 -55.2714 78 -54.1377 79 -54.1875 80 -55.7145
81 -54.0965 82 -54.1513 83 -56.4212 84 -54.9928 85 -54.9823
86 -56.0077 87 -55.1474 88 -54.5902 89 -57.8326 90 -55.5606
91 -55.5664 92 -57.6798 93 -55.3735 94 -55.4012 95 -55.3823
96 -55.3627 97 -57.3054 98 -57.2495 99 -55.3920 100 -54.4951
101 -54.3784 102 -55.8117 103 -54.2611 104 -54.4742 105 -55.4043
106 -53.7324 107 -53.7990 108 -53.5984 109 -53.9274 110 -53.9962
111 -70.2264 112 -70.5700 113 -70.8644 114 -70.8249 115 -70.6431
116 -70.5316 117 -70.5501 118 -70.6523 119 -71.1487 120 -70.7536
121 -77.2316 122 -75.7969 123 -75.7694 124 -75.9009 125 -75.9602
126 -76.8252 127 -76.0537 128 -76.1469 129 -76.1037 130 -76.1124
131 -77.2605 132 -76.0439 133 -75.8949 134 -75.4916 135 -75.7295
136 -77.1653 137 -75.8078 138 -75.9749 139 -75.9705 140 -75.8421
141 -77.0746 142 -76.6595 143 -76.4043 144 -76.0212 145 -75.9407
146 -37.9116 147 -38.0695 148 -37.5906 149 -37.5947 150 -37.7167
151 -37.7327 152 -37.4455 153 -37.4672 154 -37.7166 155 -37.6155
156 -38.3626 157 -38.1682 158 -37.2394 159 -37.3739 160 -36.9293
161 -37.2454 162 -37.2929 163 -37.3826 164 -37.5354 165 -37.3966
166 -38.2494 167 -38.0865 168 -37.1940 169 -37.6716 170 -37.3661
171 -37.3980 172 -37.5750 173 -37.6813 174 -37.9926 175 -37.8338
176 -38.1365 177 -38.2240 178 -37.2364 179 -37.6462 180 -37.3330
181 -37.1639 182 -37.8350 183 -38.0621 184 -38.1419 185 -37.7133
186 -38.2922 187 -38.3254 188 -37.6607 189 -37.7000 190 -37.5544
191 -37.7689 192 -36.8147 193 -36.9913 194 -37.2869 195 -37.5216
196 -39.8096 197 -36.7686
E-fermi : -0.3364 XC(G=0): -7.3943 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9490 2.00000
2 -22.6488 2.00000
3 -22.6287 2.00000
4 -22.5829 2.00000
5 -22.5792 2.00000
6 -22.5343 2.00000
7 -22.5047 2.00000
8 -22.4883 2.00000
9 -22.4228 2.00000
10 -22.3958 2.00000
11 -22.3550 2.00000
12 -22.3503 2.00000
13 -22.3097 2.00000
14 -22.2504 2.00000
15 -22.1791 2.00000
16 -22.0579 2.00000
17 -22.0431 2.00000
18 -21.9307 2.00000
19 -21.8816 2.00000
20 -21.8506 2.00000
21 -21.8392 2.00000
22 -21.8129 2.00000
23 -21.7590 2.00000
24 -21.6938 2.00000
25 -21.4669 2.00000
26 -20.2381 2.00000
27 -19.9086 2.00000
28 -19.8479 2.00000
29 -19.8320 2.00000
30 -19.7327 2.00000
31 -19.6947 2.00000
32 -19.6875 2.00000
33 -19.6533 2.00000
34 -19.6116 2.00000
35 -19.3354 2.00000
36 -18.1234 2.00000
37 -18.0567 2.00000
38 -17.9340 2.00000
39 -17.8914 2.00000
40 -17.7074 2.00000
41 -17.2415 2.00000
42 -17.0881 2.00000
43 -17.0722 2.00000
44 -16.9284 2.00000
45 -16.8600 2.00000
46 -16.8034 2.00000
47 -16.7231 2.00000
48 -16.6463 2.00000
49 -16.5493 2.00000
50 -16.3491 2.00000
51 -15.9771 2.00000
52 -15.9094 2.00000
53 -15.8164 2.00000
54 -15.7089 2.00000
55 -15.5779 2.00000
56 -15.3219 2.00000
57 -15.2346 2.00000
58 -15.2064 2.00000
59 -15.0297 2.00000
60 -14.9649 2.00000
61 -14.9493 2.00000
62 -14.7359 2.00000
63 -14.7038 2.00000
64 -14.6766 2.00000
65 -14.3784 2.00000
66 -14.2899 2.00000
67 -14.2456 2.00000
68 -14.1838 2.00000
69 -14.1510 2.00000
70 -14.1305 2.00000
71 -14.0429 2.00000
72 -13.9861 2.00000
73 -13.9428 2.00000
74 -13.9296 2.00000
75 -13.8811 2.00000
76 -13.8208 2.00000
77 -13.6651 2.00000
78 -13.5868 2.00000
79 -13.4460 2.00000
80 -13.3339 2.00000
81 -12.9966 2.00000
82 -12.8749 2.00000
83 -12.8446 2.00000
84 -12.7432 2.00000
85 -12.6145 2.00000
86 -12.5218 2.00000
87 -12.5081 2.00000
88 -12.4557 2.00000
89 -12.4022 2.00000
90 -12.2419 2.00000
91 -12.1310 2.00000
92 -11.9592 2.00000
93 -11.9246 2.00000
94 -11.6958 2.00000
95 -11.6599 2.00000
96 -11.5722 2.00000
97 -11.4173 2.00000
98 -11.4049 2.00000
99 -11.2711 2.00000
100 -11.1663 2.00000
101 -11.1252 2.00000
102 -11.0230 2.00000
103 -10.9954 2.00000
104 -10.9507 2.00000
105 -10.9338 2.00000
106 -10.8517 2.00000
107 -10.7884 2.00000
108 -10.6430 2.00000
109 -10.6080 2.00000
110 -10.5245 2.00000
111 -10.4997 2.00000
112 -10.4835 2.00000
113 -10.3744 2.00000
114 -10.3324 2.00000
115 -10.2916 2.00000
116 -10.2266 2.00000
117 -10.2175 2.00000
118 -10.1585 2.00000
119 -10.1327 2.00000
120 -10.0579 2.00000
121 -10.0044 2.00000
122 -9.9595 2.00000
123 -9.8712 2.00000
124 -9.7506 2.00000
125 -9.6652 2.00000
126 -9.5275 2.00000
127 -9.4226 2.00000
128 -9.3721 2.00000
129 -9.2811 2.00000
130 -9.1710 2.00000
131 -9.1320 2.00000
132 -9.0684 2.00000
133 -9.0567 2.00000
134 -8.9959 2.00000
135 -8.9050 2.00000
136 -8.8112 2.00000
137 -8.7704 2.00000
138 -8.7522 2.00000
139 -8.7395 2.00000
140 -8.6588 2.00000
141 -8.6493 2.00000
142 -8.4241 2.00000
143 -8.3566 2.00000
144 -8.3048 2.00000
145 -8.2357 2.00000
146 -8.0959 2.00000
147 -8.0624 2.00000
148 -8.0345 2.00000
149 -7.9672 2.00000
150 -7.8616 2.00000
151 -7.8173 2.00000
152 -7.8000 2.00000
153 -7.7510 2.00000
154 -7.7367 2.00000
155 -7.6702 2.00000
156 -7.6269 2.00000
157 -7.5833 2.00000
158 -7.5266 2.00000
159 -7.4824 2.00000
160 -7.3796 2.00000
161 -7.3435 2.00000
162 -7.2990 2.00000
163 -7.2542 2.00000
164 -7.1688 2.00000
165 -7.1493 2.00000
166 -7.1121 2.00000
167 -7.0945 2.00000
168 -7.0762 2.00000
169 -7.0696 2.00000
170 -7.0582 2.00000
171 -7.0047 2.00000
172 -6.9823 2.00000
173 -6.9706 2.00000
174 -6.9592 2.00000
175 -6.9194 2.00000
176 -6.8876 2.00000
177 -6.8678 2.00000
178 -6.8473 2.00000
179 -6.8091 2.00000
180 -6.7752 2.00000
181 -6.7658 2.00000
182 -6.7481 2.00000
183 -6.6997 2.00000
184 -6.6913 2.00000
185 -6.6417 2.00000
186 -6.6371 2.00000
187 -6.6130 2.00000
188 -6.5888 2.00000
189 -6.5379 2.00000
190 -6.5253 2.00000
191 -6.4716 2.00000
192 -6.4328 2.00000
193 -6.4115 2.00000
194 -6.3885 2.00000
195 -6.3511 2.00000
196 -6.3333 2.00000
197 -6.3287 2.00000
198 -6.3109 2.00000
199 -6.2910 2.00000
200 -6.2460 2.00000
201 -6.2266 2.00000
202 -6.1814 2.00000
203 -6.1459 2.00000
204 -6.1330 2.00000
205 -6.1007 2.00000
206 -6.0776 2.00000
207 -6.0642 2.00000
208 -6.0535 2.00000
209 -6.0055 2.00000
210 -5.9797 2.00000
211 -5.9611 2.00000
212 -5.9480 2.00000
213 -5.9054 2.00000
214 -5.8957 2.00000
215 -5.8708 2.00000
216 -5.8609 2.00000
217 -5.8450 2.00000
218 -5.8183 2.00000
219 -5.8085 2.00000
220 -5.7791 2.00000
221 -5.7517 2.00000
222 -5.7241 2.00000
223 -5.7056 2.00000
224 -5.6630 2.00000
225 -5.6428 2.00000
226 -5.6312 2.00000
227 -5.5917 2.00000
228 -5.5700 2.00000
229 -5.5282 2.00000
230 -5.5020 2.00000
231 -5.4881 2.00000
232 -5.4695 2.00000
233 -5.4614 2.00000
234 -5.4140 2.00000
235 -5.4042 2.00000
236 -5.3524 2.00000
237 -5.3235 2.00000
238 -5.3063 2.00000
239 -5.2764 2.00000
240 -5.2567 2.00000
241 -5.2355 2.00000
242 -5.2081 2.00000
243 -5.1862 2.00000
244 -5.1544 2.00000
245 -5.1280 2.00000
246 -5.1242 2.00000
247 -5.0736 2.00000
248 -5.0546 2.00000
249 -5.0456 2.00000
250 -5.0308 2.00000
251 -5.0099 2.00000
252 -4.9601 2.00000
253 -4.9307 2.00000
254 -4.9160 2.00000
255 -4.8872 2.00000
256 -4.8662 2.00000
257 -4.8021 2.00000
258 -4.7903 2.00000
259 -4.7703 2.00000
260 -4.7365 2.00000
261 -4.7221 2.00000
262 -4.6820 2.00000
263 -4.6473 2.00000
264 -4.5962 2.00000
265 -4.5800 2.00000
266 -4.5146 2.00000
267 -4.4405 2.00000
268 -4.3514 2.00000
269 -4.2876 2.00000
270 -4.2707 2.00000
271 -4.2507 2.00000
272 -4.1003 2.00000
273 -4.0983 2.00000
274 -4.0601 2.00000
275 -4.0346 2.00000
276 -3.9489 2.00000
277 -3.9412 2.00000
278 -3.8174 2.00000
279 -3.7670 2.00000
280 -3.6590 2.00000
281 -3.5590 2.00000
282 -3.5172 2.00000
283 -3.4126 2.00000
284 -3.4027 2.00000
285 -3.3690 2.00000
286 -3.3517 2.00000
287 -3.2103 2.00000
288 -3.0930 2.00000
289 -3.0145 2.00000
290 -2.9384 2.00000
291 -2.8862 2.00000
292 -2.8604 2.00000
293 -2.8263 2.00000
294 -2.8209 2.00000
295 -2.8033 2.00000
296 -2.7660 2.00000
297 -2.7357 2.00000
298 -2.7066 2.00000
299 -2.6979 2.00000
300 -2.6336 2.00000
301 -2.5907 2.00000
302 -2.5807 2.00000
303 -2.5513 2.00000
304 -2.5166 2.00000
305 -2.4674 2.00000
306 -2.4459 2.00000
307 -2.4247 2.00000
308 -2.3394 2.00000
309 -2.3278 2.00000
310 -2.3260 2.00000
311 -2.3067 2.00000
312 -2.2745 2.00000
313 -2.2561 2.00000
314 -2.2382 2.00000
315 -2.1891 2.00000
316 -2.1710 2.00000
317 -2.1381 2.00000
318 -2.0241 2.00000
319 -1.9399 2.00000
320 -1.8919 2.00000
321 -1.8467 2.00000
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324 -1.7673 2.00000
325 -1.7579 2.00000
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327 -1.7306 2.00000
328 -1.6975 2.00000
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338 -1.3637 2.00000
339 -1.3474 2.00000
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341 -1.1628 2.00000
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344 -0.6015 2.06819
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346 -0.4741 1.91156
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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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
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-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.121 -4.355 -0.450 -0.028 -0.317 -0.105 -0.003 -0.070
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-0.450 0.284 1.881 -0.203 0.249 0.203 -0.040 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 904.81754 904.81754 904.81754
Ewald -3851.44719 -25.50099 -3004.21094 -192.88372 2220.09214 1112.67766
Hartree 5956.89257 9570.73854 6492.98408 -324.92843 1129.54451 206.83601
E(xc) -2772.78236 -2774.79467 -2772.41824 1.04827 5.72672 4.86076
Local -10743.76897-18278.84934-12184.25955 546.06988 -3279.81858 -1239.60939
n-local -1260.12301 -1258.84460 -1258.31812 -8.24667 -0.02762 -5.05159
augment 137.02080 139.36678 140.74454 -0.40377 2.32729 0.18314
Kinetic 11610.41350 11708.88186 11663.51709 -19.26733 -79.11755 -75.61666
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9771259 -14.1848727 -17.1435986 1.3882091 -1.2730745 4.2799286
in kB -12.5009683 -9.3441254 -11.2931529 0.9144672 -0.8386235 2.8193548
external PRESSURE = -11.0460822 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.940E+01 0.628E+01 0.600E+02 0.426E-13 -.246E-11 -.899E-12 -.941E+01 -.633E+01 -.600E+02 0.433E-02 0.267E-01 0.222E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58637 5.96870 11.82862 -0.011104 -0.002579 -0.006473
0.28719 6.66496 12.41902 -0.012776 0.002421 -0.011612
0.37766 7.93509 11.83182 0.003675 0.002556 0.001866
12.76705 8.04907 10.80243 -0.004021 -0.015702 -0.000501
1.30721 8.87722 12.25641 -0.004871 -0.002369 -0.002799
2.12518 8.46436 13.30100 0.006750 0.004334 0.009306
2.04839 7.18479 0.46657 0.001084 0.001907 0.007978
1.13253 6.23408 0.03243 0.007110 -0.002136 0.012480
2.90292 7.15904 1.68094 0.000592 -0.005506 0.012616
3.02721 9.29635 0.72944 -0.004667 -0.009673 -0.001834
3.66438 9.06271 3.09834 -0.008391 -0.010365 -0.007913
4.60296 10.08245 3.23879 0.002276 0.004364 0.008241
4.68432 10.80136 4.43246 0.003579 0.007434 0.000472
3.82101 10.47854 5.47715 -0.001262 0.006368 0.017511
2.88426 9.44622 5.34348 -0.016450 -0.005430 0.003803
2.80584 8.73880 4.15830 -0.004095 -0.000850 0.001051
4.46865 12.27961 6.99453 -0.010228 0.001099 0.004494
5.85729 12.37521 7.02798 -0.012396 -0.002971 0.002227
6.44274 0.03173 7.60142 -0.006212 0.011318 0.006026
5.63554 1.04405 8.12302 0.002556 -0.006851 0.001157
4.24255 0.95418 8.04746 0.002826 0.003371 0.001138
3.66441 13.30470 7.47927 0.010979 -0.005446 0.001063
7.18472 2.07158 9.82168 -0.000886 -0.002964 0.003862
7.30326 3.44397 10.38635 -0.001755 0.003624 0.004117
6.35034 4.25683 9.76445 0.007823 0.008108 0.012886
5.67030 3.45734 8.72432 0.001906 -0.011268 0.003616
6.14389 5.58871 10.10998 -0.006958 0.005635 -0.009022
7.01013 6.07431 11.08072 0.006947 -0.003958 0.003138
7.98492 5.27005 11.67725 -0.001352 -0.010507 -0.005584
8.15540 3.92357 11.37514 0.002859 0.004354 0.007634
8.83767 6.12887 12.52623 -0.001185 -0.003804 -0.005512
7.20273 7.46955 11.55724 -0.003599 0.008443 -0.005801
9.27208 8.58220 12.48038 0.001658 0.007146 -0.001895
10.27640 8.53167 0.04918 0.011253 0.012161 0.000505
11.27337 9.49755 0.06167 -0.011039 -0.010602 -0.001911
11.24967 10.53741 12.53973 -0.003506 0.005090 -0.005367
10.21595 10.63207 11.60853 -0.012363 -0.020749 -0.005173
9.22811 9.65247 11.57264 0.014176 0.020646 -0.009914
12.61124 11.97474 0.37751 0.004633 -0.001338 -0.001777
0.47988 12.09649 0.75556 0.012809 -0.002551 -0.005204
0.79817 12.48956 2.06130 -0.002398 0.000285 0.003234
13.23776 12.79212 2.95105 0.005935 0.002577 0.013532
11.90423 12.77613 2.51957 0.004140 0.002077 0.006015
11.58605 12.35397 1.24584 -0.006234 0.000895 -0.002834
12.57615 12.31267 5.24219 0.003902 -0.002911 -0.005217
12.62334 13.03247 6.51966 0.002040 0.004046 0.001279
0.20990 0.47827 6.45715 -0.006078 -0.006610 -0.010284
0.70082 0.52482 5.03580 0.000905 -0.006709 -0.005441
0.62679 1.16984 7.59075 0.006775 0.006674 0.012492
13.32281 0.97130 8.73679 -0.005314 -0.003027 0.008583
12.15563 0.21266 8.70833 0.003108 0.009007 0.008634
11.79316 12.89846 7.62058 -0.007527 -0.009404 -0.006889
11.45636 0.32162 10.00034 0.009029 0.004432 -0.004802
0.05015 1.49756 10.15173 0.005680 0.004108 -0.005664
11.92499 1.47439 12.16456 0.001579 0.001186 -0.000465
10.57567 1.48237 12.56390 -0.002375 -0.000287 -0.006649
10.21188 1.92328 0.43114 -0.013427 0.003603 0.012184
11.18359 2.38969 1.31787 0.000822 0.000151 -0.004958
12.52877 2.35631 0.94384 0.000794 0.007098 0.013846
12.90079 1.89017 13.08990 -0.001689 -0.003138 -0.011010
9.78345 3.38714 3.06596 -0.007351 0.004133 -0.004765
8.84296 4.02792 2.25195 0.002290 -0.003561 0.013883
7.76886 4.70966 2.82964 0.004192 -0.004561 -0.003205
7.62448 4.75546 4.21437 -0.002614 -0.001248 -0.018320
8.56276 4.10194 5.02565 0.006443 -0.006276 -0.002964
9.63136 3.41700 4.46039 -0.011171 0.008784 -0.024495
5.38099 5.38340 5.36348 -0.007692 -0.006345 0.002794
5.10548 6.52390 6.31159 0.001666 0.001709 -0.002719
6.21593 7.37686 6.30368 -0.006133 -0.002990 -0.000155
7.16048 6.88834 5.27738 0.006675 -0.000089 -0.000657
6.36618 8.45319 7.17434 0.000721 0.002599 -0.000408
5.29951 8.65777 8.03711 0.000746 -0.006919 -0.008037
4.14464 7.87402 7.99656 -0.001922 -0.006160 -0.009165
4.01433 6.77510 7.14424 -0.000882 -0.002894 -0.001470
3.14571 8.49506 8.91111 -0.013084 0.001719 0.004728
5.10444 9.75477 9.01360 -0.009659 -0.002655 -0.001029
3.04569 10.78520 9.98351 -0.012185 0.002205 -0.003954
1.68460 10.94652 9.70096 0.004377 -0.000699 -0.000893
1.02040 12.11966 10.04741 0.008312 -0.002568 -0.000016
1.72740 13.19487 10.59311 -0.001687 -0.009277 -0.003871
3.05317 12.99171 10.98978 -0.000869 -0.002413 -0.000072
3.70515 11.79056 10.71213 -0.006311 -0.011955 -0.007342
1.50082 3.64579 9.98836 -0.018859 -0.006192 -0.016359
0.10043 3.07114 10.15549 0.000048 0.013158 -0.007240
12.56974 3.59414 9.17177 -0.002596 -0.007717 0.009809
12.96271 4.29589 8.08340 -0.015048 -0.002061 -0.002081
0.89938 4.51152 7.79196 0.018741 0.003534 -0.013784
1.86111 4.17205 8.68024 -0.004695 -0.011693 0.015465
11.06804 5.85113 7.88066 0.009722 -0.007326 -0.009669
10.85955 6.98188 6.97251 -0.011784 0.011861 0.011347
11.50257 6.70399 5.75758 0.002494 -0.006866 0.001164
12.28963 5.45824 5.93579 0.001918 -0.005944 -0.006219
11.37882 7.53729 4.64882 -0.003761 0.004590 0.004421
10.62489 8.68449 4.87393 0.004328 -0.014047 0.007989
10.10374 9.00838 6.12885 -0.005973 0.007413 -0.004799
10.17866 8.16412 7.22365 0.006025 -0.016453 0.002416
9.33140 10.25995 6.01513 0.000746 0.006672 0.002242
10.09844 9.67936 3.90434 -0.005293 0.009682 -0.005952
8.61702 11.70547 4.14123 -0.006698 0.009985 -0.002840
7.81577 11.59353 3.00112 0.014433 -0.012924 0.009832
7.02478 12.66646 2.59164 -0.000571 0.025146 0.012751
7.03884 0.38480 3.33555 0.008945 -0.003244 0.008393
7.88153 0.50809 4.44588 -0.009873 0.001467 -0.010004
8.67145 12.91583 4.84407 0.018965 -0.015723 0.013102
5.58983 1.74146 1.94131 0.002722 0.002948 -0.006692
4.40477 2.47370 2.05256 -0.005199 0.006848 0.038705
3.75148 2.87607 0.89092 -0.015167 0.008900 -0.000616
4.26124 2.54254 13.03600 -0.008101 0.004063 0.010925
5.44352 1.80880 12.94902 0.019730 -0.017025 -0.001623
6.12853 1.41491 0.69448 0.000250 -0.000703 0.016454
12.04710 6.85828 10.90906 0.007440 0.000087 0.003588
3.40912 8.47665 1.82753 -0.000841 -0.000674 0.000424
6.19891 2.15633 8.80380 0.003517 0.007050 0.005419
8.40462 7.46505 12.30938 -0.001444 0.001639 0.000211
13.41620 13.00432 4.34978 -0.004747 -0.002891 -0.010055
12.28270 1.06004 10.84787 -0.001896 -0.002392 -0.004249
6.69302 5.63598 4.85720 0.001274 0.017620 0.008384
3.74850 9.65938 9.45280 -0.001232 0.003188 -0.000407
12.03808 5.02076 7.28099 -0.005830 0.003048 0.005339
9.31063 10.58527 4.65575 -0.001787 -0.006289 0.000929
3.78049 11.10934 6.69558 0.014240 0.011761 -0.007583
12.15751 4.84943 12.07917 0.002472 -0.002867 0.006942
12.52894 8.94840 10.00865 0.002834 -0.000066 0.000615
3.10038 6.23456 2.45464 -0.004715 0.007138 -0.002943
3.33876 10.46728 0.58104 0.004031 0.001125 -0.000129
12.28197 11.47854 12.52556 0.003316 -0.001422 0.002036
7.75807 1.05551 10.17428 -0.003446 0.000876 0.005179
4.82016 3.83140 7.92783 -0.002240 0.006326 -0.006025
9.75481 5.77265 13.24847 0.004451 0.003046 0.000244
6.49047 8.43862 11.34102 0.009383 0.000601 -0.004657
10.93341 2.76796 2.62928 -0.008117 0.002338 0.001192
11.96647 11.27947 5.00076 0.001685 0.002768 0.001048
1.53413 1.25767 4.53507 0.003294 0.001910 0.003066
10.34363 13.33440 10.24585 -0.005567 0.000182 0.000426
2.26936 3.72966 10.95250 0.011538 0.001205 -0.000399
1.23365 1.01582 10.79228 -0.002870 -0.000329 -0.001352
4.68119 4.43524 5.07454 0.002875 0.002423 0.001043
8.15923 7.44562 4.84271 -0.004718 -0.002334 -0.002826
2.00672 8.09508 9.12352 0.009395 0.000088 -0.003557
5.91541 10.59733 9.34981 0.006793 0.008859 -0.000441
6.22052 1.46286 3.14140 -0.002594 0.001318 -0.017310
10.51646 5.63789 8.95908 -0.002191 0.002246 -0.004263
13.03686 4.89932 5.15217 -0.002156 -0.000245 0.005259
8.77738 10.87299 6.92473 -0.000108 -0.004191 -0.002188
10.24367 9.71181 2.69725 -0.000032 -0.004371 0.003193
1.34925 9.88222 11.84246 0.001668 -0.006620 0.001906
1.03615 5.25188 0.49522 -0.004602 -0.006888 0.004821
5.24610 10.34346 2.40154 0.006935 -0.000631 -0.010600
5.39763 11.61782 4.52795 0.000765 -0.003057 -0.000850
2.19824 9.23933 6.16568 0.005441 0.005636 -0.003594
2.05942 7.95319 4.04168 0.001624 0.007738 0.001707
6.49714 11.56606 6.68412 0.008115 -0.002833 0.000697
7.52620 0.08340 7.69224 0.008406 0.004009 0.003930
3.62126 1.73898 8.47233 0.000739 0.003285 0.004173
2.58671 13.16444 7.47133 0.002432 0.001196 0.003743
5.38725 6.20659 9.62873 0.006180 -0.001754 0.000760
8.92970 3.31576 11.84413 -0.007787 0.006588 -0.000063
10.29344 7.73447 0.78384 -0.003750 -0.001621 0.005576
12.04768 9.46097 0.82592 0.005829 -0.001990 0.008382
10.17628 11.47003 10.91557 0.004262 -0.002421 -0.002275
8.42626 9.73444 10.83930 0.008687 -0.002799 0.003128
1.27759 11.83299 0.06127 -0.002804 0.000490 -0.000230
1.83981 12.51653 2.38271 -0.000219 -0.002168 0.000595
11.10730 13.07067 3.20200 0.000978 -0.000551 -0.002044
10.54691 12.28981 0.92681 0.002734 0.002127 -0.002173
1.49415 1.82724 7.56192 0.002113 -0.001791 -0.000457
10.92871 12.23249 7.65068 0.003734 0.005079 0.000861
9.80858 1.10962 11.88784 -0.001750 0.000563 -0.006368
9.16451 1.87966 0.72947 0.009014 0.000243 -0.006859
13.28812 2.67168 1.66149 -0.004989 0.001246 -0.002361
0.48797 1.85141 12.83480 -0.000522 -0.000191 0.000387
8.98582 4.06259 1.17568 -0.003095 0.000174 -0.005982
7.05848 5.24209 2.19539 -0.003415 -0.001929 0.003697
8.46239 4.15495 6.11179 -0.005186 0.001765 0.012977
10.37599 2.91771 5.08141 0.007425 -0.007273 0.012814
7.24132 9.10241 7.18351 0.001573 0.002761 -0.000340
3.11681 6.16044 7.12671 0.006230 0.002520 -0.002172
1.10804 10.14805 9.24041 0.003715 0.002307 0.001355
13.42342 12.14969 9.87967 -0.002246 -0.001301 -0.000049
3.58302 0.32116 11.50695 0.000620 0.000554 0.004035
4.74165 11.66459 11.01234 0.002038 -0.001924 0.000880
13.24700 3.37128 11.16736 0.003353 0.000395 -0.001987
11.51407 3.42986 9.38447 0.012225 0.006361 -0.001969
1.16786 4.97716 6.84313 -0.006940 -0.004212 -0.000405
2.91364 4.37956 8.49235 0.007294 0.000452 -0.012502
11.81098 7.29378 3.67792 0.000691 -0.002063 -0.005850
9.72876 8.40382 8.18753 0.003282 -0.004331 -0.001980
7.78748 10.65281 2.45166 -0.002977 0.005191 -0.003194
6.36469 12.55240 1.73397 -0.010683 0.000399 -0.017050
7.87280 1.44521 4.99808 0.000775 0.005115 0.002324
9.30587 13.00714 5.72401 -0.008553 0.000635 -0.010249
4.02849 2.73230 3.04415 0.010960 -0.004260 -0.020978
2.83477 3.46266 0.97311 0.008859 -0.004208 0.002983
5.85157 1.52184 11.97979 -0.007977 -0.001732 -0.002317
7.06447 0.86322 0.61170 -0.013979 0.006292 -0.003069
11.26478 6.60245 10.29789 0.002530 -0.001277 0.006316
3.73286 2.85943 12.13939 -0.007112 0.002236 -0.005726
-----------------------------------------------------------------------------------
total drift: -0.000277 -0.020977 0.006054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4452808462 eV
energy without entropy= -1428.4921088702 energy(sigma->0) = -1428.46089019
d Force = 0.9495241E-04[-0.169E-04, 0.207E-03] d Energy = 0.8960750E-04 0.534E-05
d Force = 0.4616527E-01[ 0.461E-01, 0.462E-01] d Ewald = 0.4616532E-01-0.551E-07
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1495966E-03 (-0.3118720E-02)
number of electron 692.0000091 magnetization
augmentation part 29.5137792 magnetization
free energy = -0.142844543784E+04 energy without entropy= -0.142849228077E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4562742E-04 (-0.6280427E-04)
number of electron 692.0000091 magnetization
augmentation part 29.5138147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0166
1.0166
free energy = -0.142844548347E+04 energy without entropy= -0.142849232378E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) : 0.3571207E-05 (-0.1799698E-05)
number of electron 692.0000091 magnetization
augmentation part 29.5138147 magnetization
free energy = -0.142844547990E+04 energy without entropy= -0.142849234475E+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 -57.1049 2 -55.1932 3 -55.2087 4 -57.1221 5 -55.0486
6 -55.2586 7 -55.2744 8 -55.1602 9 -57.1982 10 -57.2199
11 -55.3191 12 -54.4017 13 -54.2826 14 -55.8341 15 -54.3376
16 -54.4534 17 -55.6417 18 -54.2213 19 -54.3175 20 -55.3634
21 -54.3741 22 -54.2090 23 -57.3806 24 -55.4906 25 -55.4850
26 -57.4247 27 -55.3886 28 -55.4964 29 -55.4637 30 -55.3117
31 -57.3595 32 -57.4066 33 -55.2759 34 -54.0776 35 -54.0294
36 -55.3933 37 -53.8472 38 -54.1084 39 -55.5339 40 -54.1022
41 -54.2683 42 -55.2150 43 -54.2291 44 -54.0853 45 -57.2664
46 -55.2961 47 -55.3747 48 -57.2581 49 -55.2414 50 -55.4484
51 -55.2188 52 -55.1667 53 -56.9068 54 -57.4604 55 -55.3339
56 -54.1590 57 -54.2503 58 -55.6575 59 -54.1389 60 -54.2337
61 -55.9357 62 -54.3371 63 -54.5163 64 -55.3612 65 -54.6253
66 -54.4705 67 -57.1770 68 -55.3525 69 -55.3508 70 -57.2380
71 -55.1936 72 -55.2961 73 -55.3424 74 -55.2739 75 -57.2824
76 -57.1308 77 -55.2713 78 -54.1376 79 -54.1875 80 -55.7144
81 -54.0964 82 -54.1512 83 -56.4209 84 -54.9932 85 -54.9821
86 -56.0075 87 -55.1474 88 -54.5899 89 -57.8323 90 -55.5605
91 -55.5664 92 -57.6801 93 -55.3733 94 -55.4009 95 -55.3825
96 -55.3625 97 -57.3058 98 -57.2496 99 -55.3923 100 -54.4951
101 -54.3784 102 -55.8112 103 -54.2611 104 -54.4741 105 -55.4046
106 -53.7330 107 -53.7991 108 -53.5990 109 -53.9279 110 -53.9968
111 -70.2276 112 -70.5694 113 -70.8653 114 -70.8248 115 -70.6426
116 -70.5307 117 -70.5501 118 -70.6523 119 -71.1487 120 -70.7543
121 -77.2320 122 -75.7970 123 -75.7691 124 -75.9018 125 -75.9598
126 -76.8258 127 -76.0541 128 -76.1468 129 -76.1033 130 -76.1128
131 -77.2602 132 -76.0437 133 -75.8952 134 -75.4910 135 -75.7297
136 -77.1655 137 -75.8085 138 -75.9749 139 -75.9706 140 -75.8413
141 -77.0732 142 -76.6588 143 -76.4048 144 -76.0214 145 -75.9407
146 -37.9113 147 -38.0693 148 -37.5902 149 -37.5952 150 -37.7174
151 -37.7340 152 -37.4442 153 -37.4662 154 -37.7157 155 -37.6150
156 -38.3647 157 -38.1696 158 -37.2387 159 -37.3729 160 -36.9280
161 -37.2454 162 -37.2934 163 -37.3823 164 -37.5358 165 -37.3966
166 -38.2497 167 -38.0876 168 -37.1945 169 -37.6724 170 -37.3662
171 -37.3990 172 -37.5742 173 -37.6806 174 -37.9920 175 -37.8326
176 -38.1375 177 -38.2244 178 -37.2364 179 -37.6447 180 -37.3332
181 -37.1630 182 -37.8333 183 -38.0621 184 -38.1414 185 -37.7121
186 -38.2921 187 -38.3254 188 -37.6608 189 -37.6990 190 -37.5547
191 -37.7698 192 -36.8182 193 -36.9938 194 -37.2892 195 -37.5220
196 -39.8102 197 -36.7670
E-fermi : -0.3365 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9488 2.00000
2 -22.6490 2.00000
3 -22.6297 2.00000
4 -22.5831 2.00000
5 -22.5794 2.00000
6 -22.5343 2.00000
7 -22.5030 2.00000
8 -22.4885 2.00000
9 -22.4230 2.00000
10 -22.3959 2.00000
11 -22.3552 2.00000
12 -22.3507 2.00000
13 -22.3096 2.00000
14 -22.2513 2.00000
15 -22.1796 2.00000
16 -22.0580 2.00000
17 -22.0432 2.00000
18 -21.9309 2.00000
19 -21.8817 2.00000
20 -21.8512 2.00000
21 -21.8386 2.00000
22 -21.8133 2.00000
23 -21.7581 2.00000
24 -21.6938 2.00000
25 -21.4675 2.00000
26 -20.2378 2.00000
27 -19.9095 2.00000
28 -19.8480 2.00000
29 -19.8327 2.00000
30 -19.7321 2.00000
31 -19.6940 2.00000
32 -19.6871 2.00000
33 -19.6534 2.00000
34 -19.6116 2.00000
35 -19.3370 2.00000
36 -18.1234 2.00000
37 -18.0569 2.00000
38 -17.9342 2.00000
39 -17.8917 2.00000
40 -17.7073 2.00000
41 -17.2413 2.00000
42 -17.0881 2.00000
43 -17.0722 2.00000
44 -16.9282 2.00000
45 -16.8600 2.00000
46 -16.8035 2.00000
47 -16.7230 2.00000
48 -16.6463 2.00000
49 -16.5494 2.00000
50 -16.3490 2.00000
51 -15.9768 2.00000
52 -15.9094 2.00000
53 -15.8165 2.00000
54 -15.7088 2.00000
55 -15.5780 2.00000
56 -15.3216 2.00000
57 -15.2351 2.00000
58 -15.2065 2.00000
59 -15.0300 2.00000
60 -14.9645 2.00000
61 -14.9488 2.00000
62 -14.7359 2.00000
63 -14.7039 2.00000
64 -14.6768 2.00000
65 -14.3785 2.00000
66 -14.2892 2.00000
67 -14.2454 2.00000
68 -14.1838 2.00000
69 -14.1507 2.00000
70 -14.1300 2.00000
71 -14.0425 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 904.81754 904.81754 904.81754
Ewald -3851.51162 -25.63427 -3003.92653 -192.59400 2220.22338 1112.47502
Hartree 5956.90983 9570.64295 6493.11226 -324.80311 1129.57668 206.82439
E(xc) -2772.78546 -2774.79761 -2772.41917 1.04882 5.72684 4.86023
Local -10743.72314-18278.61133-12184.67078 545.67550 -3279.95248 -1239.43609
n-local -1260.13065 -1258.84786 -1258.32636 -8.25120 -0.02547 -5.05446
augment 137.02176 139.36614 140.74510 -0.40346 2.32667 0.18344
Kinetic 11610.45292 11708.88616 11663.51668 -19.27041 -79.14782 -75.58579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9488221 -14.1782857 -17.1512591 1.4021434 -1.2722023 4.2667427
in kB -12.4823236 -9.3397863 -11.2981991 0.9236462 -0.8380489 2.8106688
external PRESSURE = -11.0401030 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
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0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.318E+02 -.242E+02 0.345E+02 -.321E+02 0.289E+02 -.383E+02 0.260E+00 -.464E+01 0.378E+01 -.423E-03 0.249E-03 0.574E-03
0.403E+02 -.266E+02 0.351E+02 -.447E+02 0.271E+02 -.390E+02 0.437E+01 -.550E+00 0.393E+01 -.317E-03 0.102E-05 0.672E-03
-.560E+02 0.272E+01 0.148E+02 0.604E+02 -.412E+01 -.185E+02 -.434E+01 0.140E+01 0.369E+01 -.290E-03 0.592E-04 -.748E-04
-.710E+02 -.857E+01 -.123E+02 0.766E+02 0.873E+01 0.140E+02 -.560E+01 -.157E+00 -.168E+01 -.362E-03 0.206E-03 -.115E-03
0.459E+02 -.278E+02 -.238E+02 -.502E+02 0.294E+02 0.274E+02 0.431E+01 -.157E+01 -.357E+01 0.187E-03 -.126E-03 -.213E-03
0.758E+02 -.184E+01 0.869E+01 -.814E+02 0.150E+01 -.104E+02 0.560E+01 0.351E+00 0.168E+01 0.213E-03 -.166E-03 0.252E-03
-.521E+02 -.363E+02 0.299E+02 0.568E+02 0.399E+02 -.302E+02 -.471E+01 -.360E+01 0.249E+00 -.215E-03 0.385E-05 0.642E-04
0.481E+02 0.325E+02 -.579E+01 -.528E+02 -.361E+02 0.601E+01 0.469E+01 0.361E+01 -.221E+00 0.223E-03 -.259E-03 0.200E-03
0.655E+02 0.179E+02 0.124E+02 -.697E+02 -.200E+02 -.162E+02 0.418E+01 0.217E+01 0.376E+01 0.146E-03 -.136E-03 0.285E-03
0.652E+02 0.129E+02 -.858E+01 -.707E+02 -.132E+02 0.101E+02 0.556E+01 0.261E+00 -.157E+01 0.314E-03 -.406E-04 0.193E-03
-.619E+02 -.321E+02 -.491E+02 0.660E+02 0.337E+02 0.530E+02 -.403E+01 -.165E+01 -.384E+01 0.239E-04 -.326E-03 -.161E-03
-.709E+02 -.881E+01 -.313E+02 0.767E+02 0.857E+01 0.300E+02 -.576E+01 0.242E+00 0.134E+01 -.997E-04 0.504E-04 0.158E-03
0.106E+02 -.671E+01 0.422E+02 -.976E+01 0.700E+01 -.481E+02 -.829E+00 -.292E+00 0.588E+01 0.529E-03 -.107E-04 -.136E-04
0.478E+02 -.337E+02 0.472E+02 -.516E+02 0.365E+02 -.506E+02 0.380E+01 -.281E+01 0.337E+01 0.105E-03 0.281E-03 -.771E-04
-.117E+01 0.141E+02 -.594E+02 0.643E+00 -.139E+02 0.651E+02 0.524E+00 -.258E+00 -.568E+01 0.386E-03 0.509E-04 0.410E-04
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-.406E+02 -.251E+02 -.930E+01 0.453E+02 0.287E+02 0.939E+01 -.474E+01 -.359E+01 -.973E-01 0.285E-03 -.148E-03 0.134E-03
0.555E+02 0.316E+02 0.180E+02 -.603E+02 -.350E+02 -.181E+02 0.487E+01 0.336E+01 0.101E+00 -.207E-04 -.151E-05 0.184E-03
0.415E+02 0.308E+02 0.392E+02 -.448E+02 -.352E+02 -.417E+02 0.323E+01 0.443E+01 0.245E+01 -.933E-04 -.108E-04 0.641E-04
0.476E+02 0.296E+02 0.124E+02 -.535E+02 -.296E+02 -.133E+02 0.589E+01 -.365E-02 0.871E+00 -.950E-04 0.272E-04 0.138E-03
-.456E+02 -.329E+02 -.474E+02 0.484E+02 0.371E+02 0.502E+02 -.282E+01 -.426E+01 -.280E+01 0.339E-04 0.155E-03 -.246E-03
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0.556E+01 -.262E+02 -.577E+02 -.723E+01 0.279E+02 0.628E+02 0.167E+01 -.165E+01 -.518E+01 -.373E-04 -.406E-03 -.136E-03
0.730E+02 0.115E+02 -.658E+00 -.787E+02 -.123E+02 0.183E+01 0.572E+01 0.787E+00 -.118E+01 0.117E-03 -.265E-03 0.782E-04
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-.411E+02 -.179E+02 0.150E+02 0.468E+02 0.190E+02 -.160E+02 -.577E+01 -.107E+01 0.103E+01 0.135E-03 0.439E-03 0.640E-03
-.404E+02 0.210E+02 0.631E+02 0.427E+02 -.223E+02 -.684E+02 -.232E+01 0.132E+01 0.526E+01 0.331E-03 0.631E-04 0.108E-03
0.243E+02 -.175E+02 -.564E+02 -.267E+02 0.188E+02 0.616E+02 0.240E+01 -.135E+01 -.523E+01 0.692E-04 0.444E-03 -.320E-04
0.227E+02 0.496E+02 0.548E+02 -.228E+02 -.546E+02 -.578E+02 0.900E-01 0.504E+01 0.298E+01 0.189E-03 -.248E-03 -.114E-03
0.382E+02 0.216E+02 0.610E+02 -.417E+02 -.222E+02 -.656E+02 0.356E+01 0.626E+00 0.462E+01 0.189E-03 -.735E-03 -.212E-03
-.513E+00 -.455E+02 -.373E+02 0.434E+00 0.506E+02 0.402E+02 0.790E-01 -.508E+01 -.294E+01 0.212E-03 0.980E-04 0.268E-03
-.279E+02 -.332E+02 -.465E+02 0.312E+02 0.337E+02 0.513E+02 -.335E+01 -.479E+00 -.475E+01 0.345E-03 -.462E-04 0.171E-03
0.374E+02 -.157E+02 -.441E+02 -.394E+02 0.171E+02 0.494E+02 0.202E+01 -.142E+01 -.535E+01 -.815E-03 0.651E-04 0.142E-03
0.438E+02 -.293E+02 -.177E+02 -.486E+02 0.324E+02 0.182E+02 0.481E+01 -.311E+01 -.460E+00 -.516E-03 0.708E-04 -.424E-03
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-.398E+02 0.363E+02 0.208E+02 0.448E+02 -.392E+02 -.213E+02 -.493E+01 0.293E+01 0.501E+00 0.329E-03 0.876E-04 -.443E-03
0.561E+02 0.297E+01 0.317E+02 -.617E+02 -.483E+01 -.360E+02 0.557E+01 0.186E+01 0.432E+01 -.985E-04 0.466E-03 -.108E-03
0.958E+01 -.177E+02 0.173E+02 -.125E+02 0.195E+02 -.222E+02 0.295E+01 -.179E+01 0.484E+01 0.266E-03 0.158E-03 -.198E-03
-----------------------------------------------------------------------------------------------
0.943E+01 0.629E+01 0.600E+02 -.261E-12 0.156E-12 -.405E-12 -.943E+01 -.631E+01 -.600E+02 0.823E-03 -.122E-02 0.463E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58630 5.96849 11.82882 -0.009474 -0.003942 -0.004692
0.28706 6.66473 12.41912 -0.006728 0.000923 -0.004815
0.37764 7.93478 11.83191 0.004302 0.002981 0.001219
12.76707 8.04863 10.80249 -0.000636 -0.010043 -0.000099
1.30720 8.87691 12.25647 -0.002989 -0.001087 -0.001339
2.12514 8.46410 13.30122 0.003592 0.007245 0.004023
2.04817 7.18462 0.46693 0.003319 0.002354 0.007312
1.13240 6.23391 0.03275 0.003018 -0.002211 0.009362
2.90282 7.15890 1.68122 -0.000782 0.000606 0.010154
3.02724 9.29614 0.72941 -0.002959 -0.008499 0.002008
3.66432 9.06278 3.09845 -0.006317 -0.008811 -0.011853
4.60300 10.08251 3.23887 0.001110 0.000584 0.004208
4.68433 10.80140 4.43246 0.004087 0.008296 0.002128
3.82103 10.47872 5.47719 -0.003604 0.004155 0.015430
2.88408 9.44643 5.34340 -0.011794 0.000411 0.008506
2.80567 8.73901 4.15828 -0.003229 -0.000446 0.001985
4.46866 12.27970 6.99474 -0.001843 0.001296 0.001156
5.85735 12.37533 7.02811 -0.010140 -0.002652 0.003806
6.44282 0.03186 7.60174 -0.002906 0.005860 0.002513
5.63577 1.04413 8.12333 -0.004136 -0.007482 0.000199
4.24275 0.95424 8.04775 0.000331 0.003029 0.000099
3.66456 13.30478 7.47938 0.007791 -0.000175 0.005239
7.18464 2.07158 9.82204 0.000621 0.001872 0.007119
7.30315 3.44412 10.38675 0.000502 -0.000278 0.003593
6.35041 4.25695 9.76468 0.005310 0.006178 0.009847
5.67045 3.45730 8.72442 0.002263 -0.005132 0.005964
6.14396 5.58892 10.10994 -0.000953 0.000487 -0.005530
7.01024 6.07454 11.08066 0.005111 -0.004268 0.001550
7.98491 5.27021 11.67726 0.001490 -0.005698 -0.000988
8.15541 3.92375 11.37552 -0.002942 0.003140 0.002090
8.83771 6.12910 12.52626 0.000156 -0.006295 -0.005560
7.20290 7.46983 11.55702 -0.001270 0.005545 -0.004301
9.27225 8.58236 12.48029 0.001792 0.008488 -0.003329
10.27646 8.53194 0.04921 0.005550 0.005154 0.001779
11.27333 9.49764 0.06171 -0.002361 -0.003545 -0.001829
11.24999 10.53745 12.53956 -0.006890 0.001936 -0.002971
10.21623 10.63193 11.60830 -0.005201 -0.011218 -0.007992
9.22848 9.65254 11.57236 0.009798 0.014668 -0.008966
12.61146 11.97480 0.37738 0.002982 -0.002109 0.000599
0.48004 12.09638 0.75553 0.013957 -0.000203 -0.002195
0.79830 12.48948 2.06134 0.000705 -0.001390 -0.000685
13.23790 12.79209 2.95100 0.005436 0.001873 0.015680
11.90438 12.77616 2.51951 0.003237 0.001164 0.003124
11.58625 12.35400 1.24571 -0.007447 0.002024 -0.001351
12.57625 12.31265 5.24219 0.004144 -0.001165 -0.006028
12.62339 13.03260 6.51966 -0.001943 -0.002219 -0.001484
0.20997 0.47816 6.45709 -0.000835 0.000636 -0.004777
0.70104 0.52474 5.03583 -0.001015 -0.008854 -0.007644
0.62692 1.16984 7.59076 0.004042 0.003625 0.008911
13.32280 0.97137 8.73674 0.001854 -0.000947 0.007651
12.15574 0.21284 8.70826 -0.003870 0.003833 0.005183
11.79311 12.89857 7.62050 -0.003705 -0.005696 -0.005047
11.45640 0.32178 10.00011 0.006089 0.004942 0.003088
0.05024 1.49753 10.15164 0.004086 0.007560 -0.003131
11.92494 1.47445 12.16457 0.002876 -0.001739 -0.009270
10.57563 1.48234 12.56365 -0.005036 0.002958 0.001501
10.21177 1.92330 0.43098 -0.010978 0.002134 0.008913
11.18344 2.38969 1.31777 0.000263 -0.000309 -0.006222
12.52864 2.35637 0.94372 0.001985 0.006068 0.013006
12.90076 1.89012 13.08971 -0.002888 0.001197 -0.001352
9.78336 3.38710 3.06589 -0.011136 0.006457 -0.007088
8.84282 4.02791 2.25189 0.004764 -0.005051 0.012250
7.76880 4.70967 2.82956 0.000818 -0.002548 -0.003431
7.62435 4.75556 4.21424 0.001435 -0.003564 -0.014953
8.56265 4.10199 5.02557 0.004271 -0.005209 -0.003133
9.63116 3.41704 4.46025 -0.008069 0.006996 -0.020967
5.38093 5.38333 5.36343 -0.007086 -0.003618 0.002990
5.10542 6.52393 6.31155 0.001683 -0.001106 -0.004720
6.21583 7.37690 6.30362 -0.005393 -0.003793 -0.000693
7.16043 6.88839 5.27734 0.004644 -0.000273 -0.000180
6.36603 8.45323 7.17426 -0.000173 0.001244 -0.001354
5.29935 8.65779 8.03694 -0.000556 -0.006175 -0.005919
4.14452 7.87399 7.99641 -0.004697 -0.006281 -0.007816
4.01422 6.77507 7.14413 0.000612 -0.002068 -0.001841
3.14555 8.49499 8.91104 -0.010995 0.002295 0.003961
5.10422 9.75473 9.01348 -0.006217 0.001312 0.000490
3.04554 10.78510 9.98344 -0.009818 0.002065 -0.003060
1.68452 10.94644 9.70091 0.003140 0.001618 -0.000553
1.02041 12.11964 10.04735 0.003722 -0.002019 -0.000464
1.72736 13.19486 10.59310 -0.000047 -0.011075 -0.003996
3.05310 12.99160 10.98985 -0.001215 -0.005128 -0.000714
3.70501 11.79035 10.71215 -0.004894 -0.008738 -0.005444
1.50091 3.64578 9.98809 -0.019663 -0.007277 -0.022015
0.10061 3.07121 10.15523 -0.004437 0.013555 0.002584
12.56976 3.59419 9.17175 -0.001819 -0.007281 0.007463
12.96270 4.29576 8.08321 -0.018137 -0.001409 -0.000509
0.89927 4.51128 7.79160 0.024317 0.002559 -0.012535
1.86112 4.17174 8.67989 -0.005316 -0.008503 0.010470
11.06794 5.85099 7.88052 0.010413 -0.005937 -0.007835
10.85950 6.98187 6.97243 -0.007860 0.003613 0.008362
11.50250 6.70387 5.75739 0.000887 -0.005531 0.005210
12.28955 5.45815 5.93563 0.000855 -0.006581 -0.002749
11.37865 7.53725 4.64873 -0.000851 0.000797 0.003792
10.62483 8.68436 4.87398 -0.001557 -0.006005 0.009966
10.10353 9.00834 6.12891 -0.002109 0.003372 -0.006526
10.17861 8.16389 7.22367 0.002467 -0.008415 0.001437
9.33132 10.26002 6.01516 0.001401 0.003151 0.004488
10.09839 9.67938 3.90440 -0.002959 0.006264 -0.004720
8.61697 11.70535 4.14129 -0.005711 0.014902 -0.001008
7.81580 11.59360 3.00122 0.007875 -0.006992 0.005774
7.02475 12.66679 2.59171 0.004205 0.013921 0.013140
7.03895 0.38494 3.33570 0.005660 0.000104 0.005159
7.88156 0.50826 4.44596 -0.002598 -0.009499 -0.006257
8.67149 12.91569 4.84416 0.011759 -0.006759 0.007970
5.58991 1.74169 1.94126 -0.002104 0.003574 0.004897
4.40470 2.47391 2.05291 0.003740 0.002333 0.022818
3.75140 2.87618 0.89103 -0.007309 0.004287 0.009153
4.26109 2.54243 13.03624 -0.007401 0.003965 0.001213
5.44344 1.80855 12.94905 0.009868 -0.010946 0.004240
6.12839 1.41481 0.69457 0.003466 -0.000484 0.011242
12.04720 6.85802 10.90922 0.001805 -0.003667 0.000954
3.40913 8.47661 1.82763 -0.001631 -0.003943 0.001188
6.19904 2.15637 8.80403 0.004087 0.007202 0.005762
8.40479 7.46524 12.30930 -0.002773 0.003010 -0.000602
13.41635 13.00419 4.34977 -0.002833 -0.000033 -0.010471
12.28269 1.06015 10.84782 -0.000655 -0.003004 -0.006991
6.69305 5.63607 4.85713 -0.004051 0.015189 0.008662
3.74836 9.65933 9.45271 -0.001607 0.001907 -0.000960
12.03802 5.02070 7.28096 -0.005961 0.004237 0.001436
9.31065 10.58527 4.65580 -0.002731 -0.006378 0.000873
3.78064 11.10960 6.69558 0.010433 0.006683 -0.008307
12.15746 4.84926 12.07956 0.001189 -0.004221 0.006449
12.52906 8.94799 10.00871 0.002138 -0.000620 0.000476
3.10018 6.23454 2.45496 -0.003221 0.003250 0.000853
3.33892 10.46705 0.58101 0.002978 0.000088 -0.001606
12.28228 11.47856 12.52550 0.002033 -0.002724 -0.000840
7.75793 1.05553 10.17480 -0.003671 0.000199 0.005403
4.82044 3.83152 7.92783 -0.000964 0.004559 -0.005553
9.75490 5.77283 13.24848 0.002471 0.003906 -0.000845
6.49077 8.43893 11.34072 0.008483 0.002288 -0.005048
10.93320 2.76788 2.62922 -0.006213 0.001307 0.000208
11.96657 11.27951 5.00065 0.000598 0.001214 0.002016
1.53436 1.25757 4.53508 0.003383 0.001827 0.003562
10.34362 13.33460 10.24582 -0.002324 0.000802 -0.002807
2.26964 3.72966 10.95201 0.013710 0.001450 0.004099
1.23369 1.01582 10.79226 -0.003644 -0.000076 -0.001986
4.68109 4.43521 5.07444 0.004567 0.003598 0.001295
8.15910 7.44571 4.84261 -0.002867 -0.000974 -0.003117
2.00663 8.09501 9.12355 0.007664 -0.000811 -0.003501
5.91520 10.59738 9.34974 0.003894 0.005263 -0.002095
6.22080 1.46312 3.14146 -0.005450 0.004264 -0.020282
10.51635 5.63777 8.95895 -0.002478 0.002314 -0.004245
13.03678 4.89906 5.15218 -0.001540 -0.000306 0.003028
8.77728 10.87298 6.92482 0.000182 -0.003771 -0.003467
10.24367 9.71175 2.69733 -0.000601 -0.003482 0.002642
1.34930 9.88192 11.84240 0.001708 -0.008611 0.002730
1.03594 5.25175 0.49562 -0.004586 -0.006632 0.004629
5.24622 10.34328 2.40151 0.005856 -0.000461 -0.008478
5.39772 11.61771 4.52796 0.002149 -0.001182 -0.000554
2.19823 9.23972 6.16573 0.003677 0.004624 -0.003313
2.05927 7.95350 4.04177 -0.000515 0.005481 0.000794
6.49736 11.56615 6.68428 0.005571 -0.000229 0.001488
7.52632 0.08357 7.69253 0.007200 0.003447 0.003653
3.62141 1.73913 8.47258 0.001994 0.001362 0.003380
2.58682 13.16451 7.47148 0.003602 0.001808 0.003681
5.38752 6.20661 9.62862 0.001180 0.002528 -0.002390
8.92952 3.31592 11.84450 -0.004571 0.004994 0.002160
10.29323 7.73475 0.78400 -0.003214 0.000300 0.004193
12.04765 9.46107 0.82605 0.004310 -0.001848 0.007270
10.17674 11.46993 10.91521 0.004003 -0.005042 -0.000449
8.42666 9.73434 10.83893 0.009583 -0.002181 0.003510
1.27764 11.83293 0.06118 -0.000937 -0.000109 -0.000736
1.83997 12.51636 2.38280 -0.001533 -0.002177 0.000256
11.10743 13.07067 3.20190 0.000585 -0.000330 -0.001702
10.54711 12.28992 0.92659 0.003269 0.002130 -0.001885
1.49432 1.82715 7.56186 0.002600 -0.001397 -0.000011
10.92867 12.23266 7.65063 0.002627 0.004266 0.000789
9.80857 1.10964 11.88763 -0.002593 -0.000021 -0.007676
9.16448 1.87960 0.72932 0.006704 0.000244 -0.006624
13.28787 2.67177 1.66154 -0.005155 0.000752 -0.003796
0.48793 1.85136 12.83480 0.000851 -0.000419 -0.000864
8.98562 4.06259 1.17559 -0.003026 -0.000016 -0.005168
7.05829 5.24209 2.19540 -0.002346 -0.002326 0.003365
8.46222 4.15493 6.11177 -0.004773 0.001831 0.011025
10.37584 2.91772 5.08130 0.006413 -0.006769 0.012242
7.24109 9.10241 7.18344 0.004089 0.004681 -0.000244
3.11676 6.16039 7.12647 0.005071 0.001902 -0.001709
1.10794 10.14803 9.24037 0.002943 0.001475 0.000772
13.42333 12.14971 9.87961 0.001182 -0.001455 0.000376
3.58290 0.32097 11.50713 0.001412 0.001038 0.004345
4.74152 11.66434 11.01252 0.000189 -0.002040 -0.000003
13.24717 3.37147 11.16731 0.005255 -0.001861 -0.007724
11.51407 3.43010 9.38453 0.012884 0.006033 -0.001413
1.16778 4.97692 6.84271 -0.007601 -0.005440 0.001517
2.91369 4.37923 8.49179 0.005403 -0.000013 -0.011802
11.81076 7.29373 3.67781 0.000518 -0.001436 -0.006175
9.72875 8.40356 8.18758 0.003369 -0.004841 -0.001812
7.78740 10.65301 2.45161 -0.002859 0.004082 -0.003602
6.36468 12.55261 1.73394 -0.009197 0.001459 -0.014655
7.87287 1.44532 4.99817 0.001016 0.006275 0.003117
9.30587 13.00720 5.72396 -0.006296 -0.000261 -0.007293
4.02881 2.73248 3.04436 0.007741 -0.002147 -0.014386
2.83495 3.46272 0.97343 0.002265 -0.000199 0.001898
5.85113 1.52163 11.97984 -0.005291 -0.003587 -0.006184
7.06433 0.86317 0.61166 -0.014018 0.006153 -0.001889
11.26487 6.60220 10.29810 0.001676 -0.001514 0.005389
3.73250 2.85933 12.13951 -0.003588 0.000203 -0.000309
-----------------------------------------------------------------------------------
total drift: 0.001773 -0.025735 0.007490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4454798980 eV
energy without entropy= -1428.4923447525 energy(sigma->0) = -1428.46110152
d Force = 0.2016614E-03[ 0.165E-03, 0.238E-03] d Energy = 0.1990518E-03 0.261E-05
d Force =-0.8666961E-01[-0.866E-01,-0.867E-01] d Ewald =-0.8667061E-01 0.991E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000199 1 .order -0.000202 -0.000238 -0.000165
(g-gl).g = 0.139E-02 g.g = 0.139E-02 gl.gl = 0.117E-02
g(Force) = 0.139E-02 g(Stress)= 0.000E+00 ortho =-0.541E-04
gamma = 1.19091
trial = 0.18011
opt step = 0.58768 (harmonic = 0.58768) maximal distance =0.00169880
next E = -1428.445669 (d E = -0.00039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.7161374E-04 (-0.1608686E-01)
number of electron 692.0000092 magnetization
augmentation part 29.5140445 magnetization
free energy = -0.142844541186E+04 energy without entropy= -0.142849225276E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.2518229E-03 (-0.3322010E-03)
number of electron 692.0000092 magnetization
augmentation part 29.5141565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
0.9683
free energy = -0.142844566368E+04 energy without entropy= -0.142849255419E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 1060
total energy-change (2. order) : 0.1928397E-04 (-0.9383667E-05)
number of electron 692.0000092 magnetization
augmentation part 29.5141574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
0.9667 2.0026
free energy = -0.142844564439E+04 energy without entropy= -0.142849254630E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) :-0.3655296E-06 (-0.5110385E-05)
number of electron 692.0000092 magnetization
augmentation part 29.5141574 magnetization
free energy = -0.142844564476E+04 energy without entropy= -0.142849251186E+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 -57.1047 2 -55.1928 3 -55.2085 4 -57.1225 5 -55.0496
6 -55.2591 7 -55.2743 8 -55.1599 9 -57.1981 10 -57.2194
11 -55.3186 12 -54.4015 13 -54.2819 14 -55.8346 15 -54.3374
16 -54.4529 17 -55.6417 18 -54.2211 19 -54.3170 20 -55.3628
21 -54.3743 22 -54.2088 23 -57.3811 24 -55.4900 25 -55.4842
26 -57.4253 27 -55.3877 28 -55.4963 29 -55.4633 30 -55.3107
31 -57.3589 32 -57.4067 33 -55.2757 34 -54.0774 35 -54.0296
36 -55.3945 37 -53.8474 38 -54.1083 39 -55.5344 40 -54.1021
41 -54.2685 42 -55.2155 43 -54.2298 44 -54.0862 45 -57.2665
46 -55.2966 47 -55.3751 48 -57.2583 49 -55.2416 50 -55.4484
51 -55.2193 52 -55.1674 53 -56.9065 54 -57.4607 55 -55.3340
56 -54.1588 57 -54.2504 58 -55.6579 59 -54.1397 60 -54.2342
61 -55.9353 62 -54.3362 63 -54.5150 64 -55.3599 65 -54.6248
66 -54.4699 67 -57.1775 68 -55.3521 69 -55.3503 70 -57.2376
71 -55.1931 72 -55.2959 73 -55.3420 74 -55.2731 75 -57.2822
76 -57.1305 77 -55.2710 78 -54.1373 79 -54.1877 80 -55.7144
81 -54.0964 82 -54.1514 83 -56.4204 84 -54.9940 85 -54.9819
86 -56.0071 87 -55.1472 88 -54.5891 89 -57.8315 90 -55.5603
91 -55.5666 92 -57.6802 93 -55.3730 94 -55.4005 95 -55.3830
96 -55.3623 97 -57.3065 98 -57.2499 99 -55.3923 100 -54.4954
101 -54.3785 102 -55.8096 103 -54.2605 104 -54.4740 105 -55.4041
106 -53.7326 107 -53.7988 108 -53.5999 109 -53.9282 110 -53.9970
111 -70.2296 112 -70.5682 113 -70.8667 114 -70.8247 115 -70.6422
116 -70.5301 117 -70.5499 118 -70.6521 119 -71.1479 120 -70.7552
121 -77.2338 122 -75.7958 123 -75.7700 124 -75.9022 125 -75.9599
126 -76.8259 127 -76.0544 128 -76.1480 129 -76.1026 130 -76.1130
131 -77.2622 132 -76.0444 133 -75.8953 134 -75.4906 135 -75.7304
136 -77.1662 137 -75.8090 138 -75.9750 139 -75.9703 140 -75.8404
141 -77.0687 142 -76.6580 143 -76.4050 144 -76.0213 145 -75.9418
146 -37.9110 147 -38.0683 148 -37.5888 149 -37.5955 150 -37.7180
151 -37.7363 152 -37.4415 153 -37.4646 154 -37.7139 155 -37.6143
156 -38.3686 157 -38.1722 158 -37.2377 159 -37.3713 160 -36.9258
161 -37.2455 162 -37.2941 163 -37.3815 164 -37.5369 165 -37.3968
166 -38.2501 167 -38.0899 168 -37.1953 169 -37.6734 170 -37.3659
171 -37.4012 172 -37.5729 173 -37.6791 174 -37.9906 175 -37.8312
176 -38.1394 177 -38.2251 178 -37.2372 179 -37.6425 180 -37.3338
181 -37.1617 182 -37.8303 183 -38.0621 184 -38.1397 185 -37.7100
186 -38.2920 187 -38.3251 188 -37.6615 189 -37.6976 190 -37.5553
191 -37.7713 192 -36.8234 193 -36.9981 194 -37.2934 195 -37.5226
196 -39.8122 197 -36.7630
E-fermi : -0.3367 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9483 2.00000
2 -22.6497 2.00000
3 -22.6323 2.00000
4 -22.5838 2.00000
5 -22.5811 2.00000
6 -22.5340 2.00000
7 -22.4984 2.00000
8 -22.4884 2.00000
9 -22.4234 2.00000
10 -22.3963 2.00000
11 -22.3554 2.00000
12 -22.3510 2.00000
13 -22.3093 2.00000
14 -22.2530 2.00000
15 -22.1807 2.00000
16 -22.0583 2.00000
17 -22.0432 2.00000
18 -21.9314 2.00000
19 -21.8820 2.00000
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22 -21.8136 2.00000
23 -21.7567 2.00000
24 -21.6939 2.00000
25 -21.4694 2.00000
26 -20.2370 2.00000
27 -19.9113 2.00000
28 -19.8481 2.00000
29 -19.8340 2.00000
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31 -19.6931 2.00000
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33 -19.6534 2.00000
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35 -19.3406 2.00000
36 -18.1234 2.00000
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39 -17.8921 2.00000
40 -17.7071 2.00000
41 -17.2410 2.00000
42 -17.0879 2.00000
43 -17.0720 2.00000
44 -16.9277 2.00000
45 -16.8603 2.00000
46 -16.8038 2.00000
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48 -16.6464 2.00000
49 -16.5498 2.00000
50 -16.3483 2.00000
51 -15.9760 2.00000
52 -15.9095 2.00000
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55 -15.5784 2.00000
56 -15.3212 2.00000
57 -15.2360 2.00000
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63 -14.7041 2.00000
64 -14.6773 2.00000
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67 -14.2450 2.00000
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70 -14.1290 2.00000
71 -14.0414 2.00000
72 -13.9853 2.00000
73 -13.9423 2.00000
74 -13.9286 2.00000
75 -13.8819 2.00000
76 -13.8219 2.00000
77 -13.6653 2.00000
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81 -12.9968 2.00000
82 -12.8755 2.00000
83 -12.8442 2.00000
84 -12.7416 2.00000
85 -12.6149 2.00000
86 -12.5222 2.00000
87 -12.5079 2.00000
88 -12.4553 2.00000
89 -12.4023 2.00000
90 -12.2421 2.00000
91 -12.1310 2.00000
92 -11.9592 2.00000
93 -11.9255 2.00000
94 -11.6966 2.00000
95 -11.6597 2.00000
96 -11.5727 2.00000
97 -11.4178 2.00000
98 -11.4057 2.00000
99 -11.2692 2.00000
100 -11.1665 2.00000
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103 -10.9959 2.00000
104 -10.9507 2.00000
105 -10.9346 2.00000
106 -10.8511 2.00000
107 -10.7887 2.00000
108 -10.6428 2.00000
109 -10.6079 2.00000
110 -10.5244 2.00000
111 -10.5001 2.00000
112 -10.4842 2.00000
113 -10.3751 2.00000
114 -10.3338 2.00000
115 -10.2923 2.00000
116 -10.2268 2.00000
117 -10.2176 2.00000
118 -10.1581 2.00000
119 -10.1330 2.00000
120 -10.0582 2.00000
121 -10.0052 2.00000
122 -9.9599 2.00000
123 -9.8714 2.00000
124 -9.7501 2.00000
125 -9.6656 2.00000
126 -9.5272 2.00000
127 -9.4222 2.00000
128 -9.3716 2.00000
129 -9.2810 2.00000
130 -9.1709 2.00000
131 -9.1315 2.00000
132 -9.0685 2.00000
133 -9.0570 2.00000
134 -8.9959 2.00000
135 -8.9043 2.00000
136 -8.8107 2.00000
137 -8.7698 2.00000
138 -8.7519 2.00000
139 -8.7400 2.00000
140 -8.6592 2.00000
141 -8.6498 2.00000
142 -8.4238 2.00000
143 -8.3563 2.00000
144 -8.3047 2.00000
145 -8.2358 2.00000
146 -8.0959 2.00000
147 -8.0622 2.00000
148 -8.0342 2.00000
149 -7.9672 2.00000
150 -7.8617 2.00000
151 -7.8174 2.00000
152 -7.8004 2.00000
153 -7.7512 2.00000
154 -7.7370 2.00000
155 -7.6708 2.00000
156 -7.6271 2.00000
157 -7.5835 2.00000
158 -7.5264 2.00000
159 -7.4825 2.00000
160 -7.3798 2.00000
161 -7.3433 2.00000
162 -7.2990 2.00000
163 -7.2541 2.00000
164 -7.1693 2.00000
165 -7.1489 2.00000
166 -7.1117 2.00000
167 -7.0948 2.00000
168 -7.0769 2.00000
169 -7.0707 2.00000
170 -7.0588 2.00000
171 -7.0049 2.00000
172 -6.9824 2.00000
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174 -6.9599 2.00000
175 -6.9197 2.00000
176 -6.8875 2.00000
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179 -6.8092 2.00000
180 -6.7748 2.00000
181 -6.7660 2.00000
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183 -6.6998 2.00000
184 -6.6911 2.00000
185 -6.6419 2.00000
186 -6.6367 2.00000
187 -6.6131 2.00000
188 -6.5879 2.00000
189 -6.5374 2.00000
190 -6.5247 2.00000
191 -6.4713 2.00000
192 -6.4326 2.00000
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194 -6.3888 2.00000
195 -6.3510 2.00000
196 -6.3332 2.00000
197 -6.3288 2.00000
198 -6.3106 2.00000
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200 -6.2464 2.00000
201 -6.2267 2.00000
202 -6.1820 2.00000
203 -6.1453 2.00000
204 -6.1334 2.00000
205 -6.1008 2.00000
206 -6.0776 2.00000
207 -6.0638 2.00000
208 -6.0537 2.00000
209 -6.0054 2.00000
210 -5.9791 2.00000
211 -5.9614 2.00000
212 -5.9480 2.00000
213 -5.9058 2.00000
214 -5.8958 2.00000
215 -5.8709 2.00000
216 -5.8605 2.00000
217 -5.8447 2.00000
218 -5.8186 2.00000
219 -5.8072 2.00000
220 -5.7789 2.00000
221 -5.7516 2.00000
222 -5.7244 2.00000
223 -5.7057 2.00000
224 -5.6628 2.00000
225 -5.6429 2.00000
226 -5.6311 2.00000
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230 -5.5016 2.00000
231 -5.4878 2.00000
232 -5.4696 2.00000
233 -5.4605 2.00000
234 -5.4135 2.00000
235 -5.4041 2.00000
236 -5.3525 2.00000
237 -5.3239 2.00000
238 -5.3059 2.00000
239 -5.2766 2.00000
240 -5.2570 2.00000
241 -5.2361 2.00000
242 -5.2084 2.00000
243 -5.1859 2.00000
244 -5.1536 2.00000
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246 -5.1231 2.00000
247 -5.0741 2.00000
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249 -5.0459 2.00000
250 -5.0309 2.00000
251 -5.0105 2.00000
252 -4.9604 2.00000
253 -4.9302 2.00000
254 -4.9170 2.00000
255 -4.8872 2.00000
256 -4.8665 2.00000
257 -4.8022 2.00000
258 -4.7896 2.00000
259 -4.7708 2.00000
260 -4.7369 2.00000
261 -4.7226 2.00000
262 -4.6830 2.00000
263 -4.6477 2.00000
264 -4.5967 2.00000
265 -4.5803 2.00000
266 -4.5150 2.00000
267 -4.4406 2.00000
268 -4.3511 2.00000
269 -4.2881 2.00000
270 -4.2706 2.00000
271 -4.2508 2.00000
272 -4.1004 2.00000
273 -4.0985 2.00000
274 -4.0602 2.00000
275 -4.0346 2.00000
276 -3.9486 2.00000
277 -3.9411 2.00000
278 -3.8171 2.00000
279 -3.7665 2.00000
280 -3.6578 2.00000
281 -3.5580 2.00000
282 -3.5167 2.00000
283 -3.4114 2.00000
284 -3.4027 2.00000
285 -3.3691 2.00000
286 -3.3510 2.00000
287 -3.2141 2.00000
288 -3.0923 2.00000
289 -3.0148 2.00000
290 -2.9383 2.00000
291 -2.8865 2.00000
292 -2.8601 2.00000
293 -2.8260 2.00000
294 -2.8208 2.00000
295 -2.8034 2.00000
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298 -2.7067 2.00000
299 -2.6982 2.00000
300 -2.6336 2.00000
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302 -2.5807 2.00000
303 -2.5508 2.00000
304 -2.5162 2.00000
305 -2.4673 2.00000
306 -2.4457 2.00000
307 -2.4244 2.00000
308 -2.3401 2.00000
309 -2.3281 2.00000
310 -2.3262 2.00000
311 -2.3068 2.00000
312 -2.2753 2.00000
313 -2.2561 2.00000
314 -2.2385 2.00000
315 -2.1887 2.00000
316 -2.1707 2.00000
317 -2.1379 2.00000
318 -2.0227 2.00000
319 -1.9385 2.00000
320 -1.8921 2.00000
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322 -1.8210 2.00000
323 -1.8010 2.00000
324 -1.7674 2.00000
325 -1.7578 2.00000
326 -1.7449 2.00000
327 -1.7306 2.00000
328 -1.6969 2.00000
329 -1.6422 2.00000
330 -1.5986 2.00000
331 -1.5909 2.00000
332 -1.5155 2.00000
333 -1.5041 2.00000
334 -1.4522 2.00000
335 -1.4425 2.00000
336 -1.4219 2.00000
337 -1.4019 2.00000
338 -1.3637 2.00000
339 -1.3476 2.00000
340 -1.2751 2.00000
341 -1.1629 2.00000
342 -0.8520 2.00163
343 -0.6797 2.03578
344 -0.6016 2.06824
345 -0.4977 1.98282
346 -0.4743 1.91153
347 0.5319 -0.00000
348 0.6372 -0.00000
349 0.8323 -0.00000
350 0.8938 -0.00000
351 1.0692 -0.00000
352 1.1918 -0.00000
353 1.6529 -0.00000
354 1.6732 -0.00000
355 1.8197 -0.00000
356 1.8429 -0.00000
357 1.8944 -0.00000
358 1.9609 -0.00000
359 1.9739 -0.00000
360 2.1626 -0.00000
361 2.2247 -0.00000
362 2.7311 -0.00000
363 2.9705 -0.00000
364 3.0669 -0.00000
365 3.0789 -0.00000
366 3.1302 -0.00000
367 3.2179 -0.00000
368 3.2405 -0.00000
369 3.2787 -0.00000
370 3.3531 -0.00000
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372 3.4114 -0.00000
373 3.4364 -0.00000
374 3.5246 -0.00000
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376 3.6027 -0.00000
377 3.6431 -0.00000
378 3.6728 -0.00000
379 3.7449 -0.00000
380 3.8362 -0.00000
381 3.8689 -0.00000
382 4.0511 -0.00000
383 4.1211 -0.00000
384 4.2305 -0.00000
385 4.4551 -0.00000
386 4.6115 -0.00000
387 4.6419 -0.00000
388 4.6709 -0.00000
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390 4.7223 -0.00000
391 4.7821 -0.00000
392 4.8073 -0.00000
393 4.8522 -0.00000
394 4.8764 -0.00000
395 4.9228 -0.00000
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397 5.0160 0.00000
398 5.0388 0.00000
399 5.0598 0.00000
400 5.0847 0.00000
401 5.1092 0.00000
402 5.1516 0.00000
403 5.1616 0.00000
404 5.1906 0.00000
405 5.2784 0.00000
406 5.3099 0.00000
407 5.4398 0.00000
408 5.4846 0.00000
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432 6.7895 0.00000
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443 7.1423 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.605 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.124 -4.357 -0.449 -0.027 -0.317 -0.105 -0.003 -0.070
-4.357 2.232 0.284 0.049 0.242 0.067 0.002 0.046
-0.449 0.284 1.881 -0.204 0.250 0.203 -0.040 0.035
-0.027 0.049 -0.204 1.399 0.205 -0.040 0.119 0.027
-0.317 0.242 0.250 0.205 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3851.65744 -25.93696 -3003.28249 -191.93796 2220.52056 1112.01570
Hartree 5956.89346 9570.48185 6493.49931 -324.51787 1129.68210 206.74244
E(xc) -2772.79334 -2774.80509 -2772.42248 1.05013 5.72715 4.85882
Local -10743.55654-18278.12423-12185.71185 544.79160 -3280.28848 -1238.99445
n-local -1260.14265 -1258.86434 -1258.34870 -8.25208 -0.01779 -5.05463
augment 137.02338 139.36523 140.74608 -0.40329 2.32553 0.18399
Kinetic 11610.52558 11708.90670 11663.51313 -19.28583 -79.20916 -75.52162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8900127 -14.1593092 -17.1894523 1.4447091 -1.2601077 4.2302536
in kB -12.4435835 -9.3272857 -11.3233585 0.9516859 -0.8300818 2.7866320
external PRESSURE = -11.0314092 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.483E+02 -.133E+02 -.770E+02 0.518E+02 0.145E+02 0.792E+02 -.356E+01 -.113E+01 -.225E+01 -.156E-02 -.225E-02 0.118E-02
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-----------------------------------------------------------------------------------------------
0.954E+01 0.631E+01 0.601E+02 0.129E-11 -.426E-12 -.115E-11 -.950E+01 -.628E+01 -.600E+02 -.371E-01 -.408E-01 -.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58614 5.96802 11.82927 -0.004963 -0.008151 0.000437
0.28677 6.66421 12.41935 0.007962 -0.003278 0.011821
0.37761 7.93408 11.83212 0.005192 0.005952 0.000094
12.76712 8.04765 10.80262 0.006737 0.003949 0.000389
1.30718 8.87621 12.25661 0.001728 0.001384 0.002479
2.12503 8.46350 13.30172 -0.004330 0.012252 -0.009128
2.04766 7.18424 0.46776 0.008614 0.003447 0.005178
1.13211 6.23353 0.03347 -0.006191 -0.002865 0.000208
2.90260 7.15857 1.68187 -0.003100 0.016141 0.001658
3.02729 9.29566 0.72935 0.001035 -0.004240 0.010600
3.66419 9.06292 3.09870 -0.000714 -0.004810 -0.020436
4.60310 10.08267 3.23903 -0.002095 -0.007781 -0.005370
4.68435 10.80150 4.43248 0.004298 0.009496 0.006750
3.82105 10.47910 5.47729 -0.008724 -0.001767 0.009832
2.88366 9.44689 5.34321 0.000978 0.013709 0.019151
2.80529 8.73947 4.15825 0.000216 0.000169 0.004458
4.46867 12.27990 6.99521 0.017746 0.001824 -0.006873
5.85748 12.37559 7.02840 -0.001975 -0.001384 0.006711
6.44298 0.03215 7.60245 0.004263 -0.006862 -0.006210
5.63628 1.04431 8.12405 -0.019947 -0.007989 -0.002719
4.24320 0.95438 8.04840 -0.004806 0.003572 -0.002995
3.66490 13.30496 7.47964 0.000607 0.013338 0.014247
7.18447 2.07156 9.82284 0.004430 0.014059 0.014166
7.30292 3.44445 10.38766 0.006950 -0.009761 0.001663
6.35057 4.25722 9.76520 -0.000870 0.001586 0.001886
5.67080 3.45720 8.72464 0.002063 0.009193 0.011346
6.14411 5.58938 10.10987 0.012771 -0.011313 0.003493
7.01049 6.07507 11.08052 0.000487 -0.005042 -0.001265
7.98488 5.27056 11.67729 0.008219 0.007522 0.009950
8.15542 3.92415 11.37640 -0.016318 -0.000717 -0.012652
8.83780 6.12962 12.52633 0.003668 -0.011617 -0.005082
7.20329 7.47046 11.55653 0.003880 -0.002351 0.000700
9.27263 8.58271 12.48009 0.001555 0.010817 -0.005678
10.27658 8.53257 0.04929 -0.007450 -0.011912 0.004589
11.27325 9.49786 0.06180 0.019685 0.015651 -0.002746
11.25071 10.53755 12.53919 -0.015296 -0.005258 0.003359
10.21688 10.63161 11.60779 0.013012 0.013837 -0.013045
9.22932 9.65268 11.57172 -0.006419 -0.001043 -0.005724
12.61197 11.97494 0.37708 -0.000297 -0.003484 0.008369
0.48040 12.09614 0.75546 0.014754 0.005433 0.005268
0.79860 12.48929 2.06143 0.005399 -0.003288 -0.009124
13.23821 12.79204 2.95087 0.003634 0.001099 0.022261
11.90472 12.77622 2.51937 0.001472 -0.001494 -0.003599
11.58672 12.35407 1.24542 -0.009614 0.004260 0.002730
12.57648 12.31259 5.24218 0.005317 0.002898 -0.006999
12.62349 13.03291 6.51965 -0.011253 -0.017011 -0.007574
0.21013 0.47790 6.45694 0.011551 0.018337 0.008836
0.70154 0.52456 5.03589 -0.005478 -0.012396 -0.012785
0.62721 1.16983 7.59078 -0.003389 -0.004374 -0.000458
13.32276 0.97155 8.73661 0.018689 0.003748 0.004927
12.15598 0.21326 8.70811 -0.021592 -0.011063 -0.005047
11.79298 12.89883 7.62033 0.005334 0.002530 -0.000188
11.45648 0.32214 9.99959 -0.002851 0.004882 0.022460
0.05044 1.49746 10.15144 0.000196 0.015668 0.003066
11.92482 1.47458 12.16459 0.004752 -0.008500 -0.028039
10.57554 1.48227 12.56311 -0.009180 0.010684 0.020610
10.21150 1.92334 0.43060 -0.003155 -0.001645 0.002794
11.18312 2.38968 1.31754 0.001129 -0.001029 -0.010598
12.52835 2.35649 0.94346 0.003804 0.002803 0.010540
12.90071 1.89002 13.08928 -0.006078 0.010389 0.022266
9.78314 3.38700 3.06572 -0.018959 0.012079 -0.012216
8.84251 4.02791 2.25177 0.011526 -0.008309 0.007246
7.76867 4.70969 2.82938 -0.006975 0.002585 -0.004287
7.62407 4.75580 4.21394 0.009993 -0.008697 -0.007479
8.56240 4.10210 5.02539 -0.001819 -0.002120 -0.002763
9.63071 3.41712 4.45993 0.000941 0.002575 -0.012110
5.38080 5.38319 5.36330 -0.004527 0.002578 0.003485
5.10527 6.52400 6.31147 0.001731 -0.008214 -0.009041
6.21559 7.37699 6.30349 -0.003503 -0.005736 -0.002233
7.16031 6.88852 5.27724 -0.000380 -0.001149 0.001769
6.36569 8.45332 7.17408 -0.001207 -0.002438 -0.003191
5.29897 8.65784 8.03655 -0.002614 -0.004330 0.000181
4.14426 7.87394 7.99606 -0.009970 -0.005307 -0.003424
4.01396 6.77501 7.14389 0.004309 -0.001070 -0.002589
3.14520 8.49484 8.91087 -0.004418 0.002644 0.000780
5.10374 9.75465 9.01319 0.002716 0.011241 0.004743
3.04520 10.78487 9.98328 -0.003819 0.001281 -0.001608
1.68435 10.94626 9.70078 -0.001078 0.006713 -0.000486
1.02043 12.11959 10.04721 -0.007695 -0.001019 -0.001561
1.72727 13.19483 10.59306 0.003582 -0.014655 -0.004201
3.05294 12.99134 10.98999 -0.000744 -0.010506 -0.003328
3.70469 11.78989 10.71219 -0.000650 -0.000370 -0.001169
1.50113 3.64576 9.98749 -0.019814 -0.009220 -0.032636
0.10102 3.07136 10.15464 -0.015799 0.013097 0.026453
12.56980 3.59430 9.17170 -0.000005 -0.005991 0.001554
12.96268 4.29547 8.08277 -0.024868 0.000049 0.004584
0.89902 4.51074 7.79079 0.036106 0.003442 -0.008963
1.86113 4.17105 8.67910 -0.006762 0.000861 -0.001197
11.06772 5.85067 7.88019 0.011830 -0.002226 -0.003127
10.85939 6.98185 6.97226 0.002904 -0.016572 0.000470
11.50233 6.70362 5.75697 -0.002692 -0.002458 0.014887
12.28937 5.45794 5.93526 -0.001672 -0.007192 0.005622
11.37826 7.53718 4.64854 0.006956 -0.008156 0.001961
10.62471 8.68408 4.87410 -0.014965 0.012708 0.013688
10.10306 9.00824 6.12905 0.007248 -0.005821 -0.008314
10.17851 8.16337 7.22371 -0.006187 0.012615 -0.001466
9.33113 10.26017 6.01523 0.002768 -0.004084 0.009018
10.09827 9.67940 3.90454 0.002269 -0.001682 -0.000461
8.61685 11.70508 4.14141 -0.002829 0.025411 0.003456
7.81587 11.59376 3.00145 -0.009484 0.008048 -0.007612
7.02468 12.66753 2.59186 0.015745 -0.016105 0.012285
7.03920 0.38526 3.33604 -0.003984 0.010337 -0.002125
7.88163 0.50864 4.44614 0.016745 -0.036125 0.006071
8.67156 12.91539 4.84436 -0.006224 0.016268 -0.004278
5.59008 1.74221 1.94116 -0.012417 0.004666 0.032849
4.40456 2.47439 2.05370 0.021943 -0.007253 -0.017799
3.75120 2.87643 0.89130 0.011221 -0.008256 0.031880
4.26072 2.54218 13.03680 -0.004903 0.003462 -0.020936
5.44327 1.80798 12.94913 -0.012058 0.003054 0.017938
6.12806 1.41459 0.69478 0.011298 -0.000268 -0.002579
12.04744 6.85742 10.90958 -0.012479 -0.010112 -0.006780
3.40917 8.47653 1.82785 -0.003153 -0.011236 0.002469
6.19934 2.15647 8.80457 0.005222 0.007972 0.006027
8.40517 7.46567 12.30914 -0.006609 0.005005 -0.001984
13.41669 13.00387 4.34976 0.000733 0.006931 -0.010843
12.28267 1.06039 10.84769 0.002722 -0.004982 -0.013535
6.69311 5.63628 4.85700 -0.016735 0.009301 0.010077
3.74804 9.65921 9.45251 -0.001853 -0.000843 -0.001718
12.03789 5.02057 7.28090 -0.006113 0.006472 -0.007632
9.31070 10.58526 4.65591 -0.005036 -0.006262 -0.000002
3.78096 11.11018 6.69556 0.000169 -0.007016 -0.008118
12.15735 4.84887 12.08043 -0.000758 -0.005291 0.000925
12.52931 8.94707 10.00882 -0.000713 0.001250 -0.000396
3.09974 6.23451 2.45566 0.002718 -0.008346 0.009196
3.33928 10.46654 0.58093 -0.001081 -0.001370 -0.004476
12.28299 11.47862 12.52536 -0.003085 -0.005723 -0.007935
7.75759 1.05560 10.17598 -0.002705 -0.001655 0.002152
4.82108 3.83180 7.92784 0.001031 -0.001153 -0.003099
9.75511 5.77324 13.24850 -0.003254 0.005020 -0.003741
6.49146 8.43962 11.34003 0.003345 0.004957 -0.003591
10.93273 2.76771 2.62907 0.000234 -0.001354 -0.001967
11.96678 11.27959 5.00042 -0.003440 -0.003280 0.004633
1.53488 1.25735 4.53511 0.000328 0.001404 0.005211
10.34361 13.33506 10.24573 0.006395 0.000811 -0.010474
2.27027 3.72964 10.95091 0.016434 0.002141 0.015626
1.23377 1.01581 10.79221 -0.005668 -0.000194 -0.003684
4.68088 4.43514 5.07421 0.009060 0.006301 0.002619
8.15879 7.44590 4.84238 0.003957 0.002268 -0.003637
2.00642 8.09484 9.12362 0.002557 -0.002907 -0.003323
5.91471 10.59749 9.34957 -0.003063 -0.005441 -0.006083
6.22142 1.46373 3.14160 -0.011317 0.006395 -0.030403
10.51610 5.63749 8.95865 -0.001704 0.003724 -0.003247
13.03660 4.89847 5.15220 0.001125 0.000641 -0.002519
8.77706 10.87297 6.92501 0.001424 -0.002576 -0.006609
10.24368 9.71160 2.69752 -0.001689 -0.000977 -0.000791
1.34942 9.88125 11.84227 0.001886 -0.013123 0.004673
1.03547 5.25144 0.49654 -0.004502 -0.006058 0.003823
5.24650 10.34286 2.40142 0.002951 -0.000391 -0.003286
5.39794 11.61745 4.52798 0.005466 0.003216 0.000222
2.19823 9.24060 6.16583 -0.000569 0.001944 -0.002075
2.05893 7.95421 4.04198 -0.005622 -0.000298 -0.001268
6.49786 11.56634 6.68465 -0.000591 0.006000 0.003366
7.52659 0.08396 7.69320 0.003988 0.001855 0.002730
3.62176 1.73947 8.47315 0.004877 -0.003302 0.001301
2.58707 13.16468 7.47184 0.006331 0.003187 0.003525
5.38814 6.20664 9.62838 -0.010550 0.012431 -0.009655
8.92909 3.31628 11.84532 0.003056 0.000785 0.007171
10.29276 7.73540 0.78436 -0.002156 0.004504 0.000798
12.04760 9.46130 0.82632 0.000677 -0.001513 0.004484
10.17778 11.46970 10.91441 0.003324 -0.010708 0.004008
8.42758 9.73412 10.83809 0.010908 -0.000993 0.004486
1.27776 11.83282 0.06099 0.003481 -0.001534 -0.001986
1.84033 12.51595 2.38299 -0.004420 -0.002153 -0.000504
11.10774 13.07066 3.20165 -0.000482 -0.000026 -0.000853
10.54759 12.29016 0.92612 0.004504 0.001957 -0.000871
1.49470 1.82692 7.56172 0.003592 -0.000685 0.000850
10.92858 12.23307 7.65053 -0.000087 0.002089 0.000781
9.80856 1.10967 11.88713 -0.004573 -0.001439 -0.010494
9.16440 1.87946 0.72900 0.000988 0.000082 -0.005847
13.28729 2.67197 1.66166 -0.005347 -0.000573 -0.007067
0.48784 1.85124 12.83480 0.004115 -0.000985 -0.003435
8.98516 4.06261 1.17538 -0.002774 -0.000595 -0.003062
7.05786 5.24207 2.19542 -0.000033 -0.003236 0.002526
8.46185 4.15489 6.11173 -0.003739 0.001913 0.005977
10.37550 2.91775 5.08102 0.003494 -0.005207 0.010402
7.24055 9.10241 7.18328 0.009944 0.008879 0.000025
3.11665 6.16028 7.12593 0.002213 0.000245 -0.000559
1.10772 10.14797 9.24029 0.000923 -0.000705 -0.000647
13.42311 12.14976 9.87945 0.009217 -0.001894 0.001417
3.58262 0.32054 11.50754 0.003131 0.001841 0.004889
4.74123 11.66377 11.01293 -0.004342 -0.002134 -0.002151
13.24757 3.37190 11.16720 0.009477 -0.007180 -0.020576
11.51406 3.43065 9.38464 0.014223 0.005242 -0.000201
1.16759 4.97639 6.84177 -0.009052 -0.007918 0.005806
2.91380 4.37847 8.49052 0.000347 -0.000953 -0.010014
11.81026 7.29361 3.67756 0.000127 -0.000130 -0.006623
9.72873 8.40296 8.18769 0.003370 -0.005724 -0.001320
7.78723 10.65346 2.45150 -0.002872 0.001788 -0.004550
6.36463 12.55309 1.73387 -0.005249 0.003440 -0.008400
7.87304 1.44556 4.99837 0.001794 0.008533 0.005054
9.30588 13.00733 5.72385 -0.000969 -0.002113 -0.000159
4.02953 2.73291 3.04483 -0.000538 0.003007 0.002367
2.83536 3.46288 0.97416 -0.013441 0.009163 -0.000381
5.85013 1.52117 11.97996 0.000862 -0.007737 -0.015205
7.06402 0.86306 0.61157 -0.013177 0.005391 0.000606
11.26508 6.60165 10.29859 -0.000694 -0.002169 0.002894
3.73168 2.85909 12.13977 0.004663 -0.004482 0.011961
-----------------------------------------------------------------------------------
total drift: 0.009711 -0.013786 0.007182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4456447599 eV
energy without entropy= -1428.4925118595 energy(sigma->0) = -1428.46126713
d Force = 0.1338558E-03[-0.106E-03, 0.374E-03] d Energy = 0.1648619E-03-0.310E-04
d Force =-0.1955634E+00[-0.195E+00,-0.196E+00] d Ewald =-0.1955628E+00-0.560E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.1539262E-03 (-0.3104621E-02)
number of electron 692.0000092 magnetization
augmentation part 29.5141806 magnetization
free energy = -0.142844579832E+04 energy without entropy= -0.142849264177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.5345536E-04 (-0.6720058E-04)
number of electron 692.0000092 magnetization
augmentation part 29.5141696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
0.9352
free energy = -0.142844585178E+04 energy without entropy= -0.142849270642E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) : 0.4081252E-05 (-0.1488055E-05)
number of electron 692.0000092 magnetization
augmentation part 29.5141696 magnetization
free energy = -0.142844584769E+04 energy without entropy= -0.142849269359E+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 -57.1056 2 -55.1929 3 -55.2083 4 -57.1222 5 -55.0490
6 -55.2590 7 -55.2745 8 -55.1605 9 -57.1986 10 -57.2192
11 -55.3187 12 -54.4016 13 -54.2820 14 -55.8348 15 -54.3374
16 -54.4531 17 -55.6422 18 -54.2210 19 -54.3172 20 -55.3629
21 -54.3742 22 -54.2088 23 -57.3812 24 -55.4900 25 -55.4842
26 -57.4248 27 -55.3877 28 -55.4962 29 -55.4631 30 -55.3109
31 -57.3587 32 -57.4067 33 -55.2754 34 -54.0775 35 -54.0297
36 -55.3944 37 -53.8477 38 -54.1083 39 -55.5342 40 -54.1022
41 -54.2686 42 -55.2154 43 -54.2293 44 -54.0855 45 -57.2665
46 -55.2967 47 -55.3752 48 -57.2585 49 -55.2417 50 -55.4487
51 -55.2194 52 -55.1673 53 -56.9063 54 -57.4609 55 -55.3338
56 -54.1586 57 -54.2501 58 -55.6571 59 -54.1390 60 -54.2339
61 -55.9350 62 -54.3364 63 -54.5154 64 -55.3599 65 -54.6247
66 -54.4697 67 -57.1775 68 -55.3520 69 -55.3502 70 -57.2376
71 -55.1929 72 -55.2956 73 -55.3420 74 -55.2733 75 -57.2827
76 -57.1300 77 -55.2713 78 -54.1377 79 -54.1879 80 -55.7145
81 -54.0965 82 -54.1513 83 -56.4203 84 -54.9944 85 -54.9818
86 -56.0075 87 -55.1477 88 -54.5899 89 -57.8311 90 -55.5600
91 -55.5665 92 -57.6808 93 -55.3732 94 -55.4002 95 -55.3828
96 -55.3621 97 -57.3068 98 -57.2496 99 -55.3926 100 -54.4949
101 -54.3782 102 -55.8101 103 -54.2609 104 -54.4738 105 -55.4045
106 -53.7331 107 -53.7989 108 -53.5996 109 -53.9281 110 -53.9968
111 -70.2306 112 -70.5684 113 -70.8674 114 -70.8242 115 -70.6427
116 -70.5298 117 -70.5497 118 -70.6523 119 -71.1491 120 -70.7554
121 -77.2338 122 -75.7975 123 -75.7685 124 -75.9033 125 -75.9587
126 -76.8276 127 -76.0546 128 -76.1464 129 -76.1023 130 -76.1137
131 -77.2596 132 -76.0438 133 -75.8958 134 -75.4899 135 -75.7285
136 -77.1664 137 -75.8101 138 -75.9745 139 -75.9716 140 -75.8396
141 -77.0702 142 -76.6567 143 -76.4062 144 -76.0223 145 -75.9411
146 -37.9105 147 -38.0687 148 -37.5880 149 -37.5965 150 -37.7192
151 -37.7369 152 -37.4405 153 -37.4645 154 -37.7140 155 -37.6139
156 -38.3685 157 -38.1721 158 -37.2376 159 -37.3712 160 -36.9269
161 -37.2465 162 -37.2951 163 -37.3818 164 -37.5363 165 -37.3969
166 -38.2500 167 -38.0901 168 -37.1946 169 -37.6744 170 -37.3663
171 -37.4006 172 -37.5721 173 -37.6798 174 -37.9894 175 -37.8290
176 -38.1391 177 -38.2255 178 -37.2377 179 -37.6427 180 -37.3330
181 -37.1611 182 -37.8312 183 -38.0626 184 -38.1415 185 -37.7090
186 -38.2920 187 -38.3255 188 -37.6612 189 -37.6950 190 -37.5537
191 -37.7722 192 -36.8248 193 -36.9988 194 -37.2925 195 -37.5239
196 -39.8138 197 -36.7629
E-fermi : -0.3365 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9481 2.00000
2 -22.6496 2.00000
3 -22.6333 2.00000
4 -22.5831 2.00000
5 -22.5792 2.00000
6 -22.5339 2.00000
7 -22.4995 2.00000
8 -22.4888 2.00000
9 -22.4236 2.00000
10 -22.3963 2.00000
11 -22.3552 2.00000
12 -22.3511 2.00000
13 -22.3101 2.00000
14 -22.2533 2.00000
15 -22.1813 2.00000
16 -22.0576 2.00000
17 -22.0433 2.00000
18 -21.9319 2.00000
19 -21.8818 2.00000
20 -21.8519 2.00000
21 -21.8381 2.00000
22 -21.8143 2.00000
23 -21.7567 2.00000
24 -21.6941 2.00000
25 -21.4649 2.00000
26 -20.2378 2.00000
27 -19.9114 2.00000
28 -19.8477 2.00000
29 -19.8343 2.00000
30 -19.7316 2.00000
31 -19.6933 2.00000
32 -19.6863 2.00000
33 -19.6536 2.00000
34 -19.6119 2.00000
35 -19.3414 2.00000
36 -18.1232 2.00000
37 -18.0572 2.00000
38 -17.9348 2.00000
39 -17.8921 2.00000
40 -17.7070 2.00000
41 -17.2412 2.00000
42 -17.0881 2.00000
43 -17.0722 2.00000
44 -16.9281 2.00000
45 -16.8601 2.00000
46 -16.8035 2.00000
47 -16.7233 2.00000
48 -16.6463 2.00000
49 -16.5497 2.00000
50 -16.3481 2.00000
51 -15.9762 2.00000
52 -15.9095 2.00000
53 -15.8165 2.00000
54 -15.7089 2.00000
55 -15.5786 2.00000
56 -15.3214 2.00000
57 -15.2356 2.00000
58 -15.2071 2.00000
59 -15.0305 2.00000
60 -14.9639 2.00000
61 -14.9483 2.00000
62 -14.7361 2.00000
63 -14.7044 2.00000
64 -14.6774 2.00000
65 -14.3789 2.00000
66 -14.2873 2.00000
67 -14.2450 2.00000
68 -14.1835 2.00000
69 -14.1501 2.00000
70 -14.1292 2.00000
71 -14.0415 2.00000
72 -13.9851 2.00000
73 -13.9422 2.00000
74 -13.9288 2.00000
75 -13.8820 2.00000
76 -13.8221 2.00000
77 -13.6653 2.00000
78 -13.5887 2.00000
79 -13.4462 2.00000
80 -13.3333 2.00000
81 -12.9969 2.00000
82 -12.8757 2.00000
83 -12.8442 2.00000
84 -12.7416 2.00000
85 -12.6148 2.00000
86 -12.5224 2.00000
87 -12.5080 2.00000
88 -12.4556 2.00000
89 -12.4024 2.00000
90 -12.2421 2.00000
91 -12.1312 2.00000
92 -11.9595 2.00000
93 -11.9256 2.00000
94 -11.6971 2.00000
95 -11.6600 2.00000
96 -11.5728 2.00000
97 -11.4179 2.00000
98 -11.4058 2.00000
99 -11.2698 2.00000
100 -11.1665 2.00000
101 -11.1252 2.00000
102 -11.0236 2.00000
103 -10.9958 2.00000
104 -10.9508 2.00000
105 -10.9348 2.00000
106 -10.8513 2.00000
107 -10.7887 2.00000
108 -10.6433 2.00000
109 -10.6081 2.00000
110 -10.5245 2.00000
111 -10.5003 2.00000
112 -10.4842 2.00000
113 -10.3751 2.00000
114 -10.3337 2.00000
115 -10.2926 2.00000
116 -10.2269 2.00000
117 -10.2178 2.00000
118 -10.1583 2.00000
119 -10.1331 2.00000
120 -10.0582 2.00000
121 -10.0052 2.00000
122 -9.9599 2.00000
123 -9.8715 2.00000
124 -9.7502 2.00000
125 -9.6656 2.00000
126 -9.5272 2.00000
127 -9.4222 2.00000
128 -9.3714 2.00000
129 -9.2810 2.00000
130 -9.1709 2.00000
131 -9.1315 2.00000
132 -9.0682 2.00000
133 -9.0572 2.00000
134 -8.9958 2.00000
135 -8.9042 2.00000
136 -8.8109 2.00000
137 -8.7698 2.00000
138 -8.7520 2.00000
139 -8.7401 2.00000
140 -8.6595 2.00000
141 -8.6501 2.00000
142 -8.4238 2.00000
143 -8.3561 2.00000
144 -8.3048 2.00000
145 -8.2360 2.00000
146 -8.0958 2.00000
147 -8.0622 2.00000
148 -8.0341 2.00000
149 -7.9674 2.00000
150 -7.8617 2.00000
151 -7.8174 2.00000
152 -7.8006 2.00000
153 -7.7511 2.00000
154 -7.7369 2.00000
155 -7.6708 2.00000
156 -7.6272 2.00000
157 -7.5836 2.00000
158 -7.5264 2.00000
159 -7.4826 2.00000
160 -7.3798 2.00000
161 -7.3432 2.00000
162 -7.2992 2.00000
163 -7.2541 2.00000
164 -7.1694 2.00000
165 -7.1489 2.00000
166 -7.1118 2.00000
167 -7.0949 2.00000
168 -7.0771 2.00000
169 -7.0708 2.00000
170 -7.0588 2.00000
171 -7.0049 2.00000
172 -6.9823 2.00000
173 -6.9706 2.00000
174 -6.9599 2.00000
175 -6.9198 2.00000
176 -6.8876 2.00000
177 -6.8678 2.00000
178 -6.8473 2.00000
179 -6.8092 2.00000
180 -6.7747 2.00000
181 -6.7661 2.00000
182 -6.7482 2.00000
183 -6.6998 2.00000
184 -6.6912 2.00000
185 -6.6420 2.00000
186 -6.6368 2.00000
187 -6.6131 2.00000
188 -6.5880 2.00000
189 -6.5376 2.00000
190 -6.5246 2.00000
191 -6.4715 2.00000
192 -6.4326 2.00000
193 -6.4110 2.00000
194 -6.3885 2.00000
195 -6.3510 2.00000
196 -6.3333 2.00000
197 -6.3289 2.00000
198 -6.3109 2.00000
199 -6.2911 2.00000
200 -6.2465 2.00000
201 -6.2268 2.00000
202 -6.1817 2.00000
203 -6.1454 2.00000
204 -6.1334 2.00000
205 -6.1007 2.00000
206 -6.0776 2.00000
207 -6.0637 2.00000
208 -6.0537 2.00000
209 -6.0054 2.00000
210 -5.9791 2.00000
211 -5.9615 2.00000
212 -5.9479 2.00000
213 -5.9058 2.00000
214 -5.8956 2.00000
215 -5.8710 2.00000
216 -5.8604 2.00000
217 -5.8446 2.00000
218 -5.8186 2.00000
219 -5.8072 2.00000
220 -5.7789 2.00000
221 -5.7516 2.00000
222 -5.7243 2.00000
223 -5.7056 2.00000
224 -5.6627 2.00000
225 -5.6428 2.00000
226 -5.6311 2.00000
227 -5.5913 2.00000
228 -5.5701 2.00000
229 -5.5282 2.00000
230 -5.5016 2.00000
231 -5.4878 2.00000
232 -5.4696 2.00000
233 -5.4602 2.00000
234 -5.4135 2.00000
235 -5.4040 2.00000
236 -5.3525 2.00000
237 -5.3240 2.00000
238 -5.3060 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3851.83373 -26.21543 -3002.77480 -191.70153 2220.47056 1112.16467
Hartree 5956.92136 9570.32701 6493.63814 -324.40960 1129.65015 206.81403
E(xc) -2772.79608 -2774.80756 -2772.42163 1.05071 5.72706 4.85940
Local -10743.43443-18277.69331-12186.32029 544.45875 -3280.20279 -1239.19138
n-local -1260.14451 -1258.86171 -1258.35222 -8.25517 -0.01907 -5.05041
augment 137.02389 139.36397 140.74775 -0.40322 2.32537 0.18308
Kinetic 11610.58129 11708.92310 11663.48706 -19.29342 -79.21632 -75.54766
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8646640 -14.1463827 -17.1784373 1.4465209 -1.2650509 4.2317221
in kB -12.4268853 -9.3187706 -11.3161024 0.9528794 -0.8333381 2.7875993
external PRESSURE = -11.0205861 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.404E+02 0.210E+02 0.631E+02 0.427E+02 -.223E+02 -.684E+02 -.232E+01 0.132E+01 0.526E+01 0.317E-03 0.932E-04 0.191E-03
0.243E+02 -.175E+02 -.564E+02 -.267E+02 0.188E+02 0.616E+02 0.240E+01 -.135E+01 -.523E+01 0.790E-04 0.530E-03 -.670E-04
0.227E+02 0.496E+02 0.548E+02 -.228E+02 -.546E+02 -.578E+02 0.918E-01 0.504E+01 0.298E+01 0.155E-03 0.276E-04 0.145E-03
0.381E+02 0.216E+02 0.610E+02 -.417E+02 -.222E+02 -.656E+02 0.355E+01 0.627E+00 0.462E+01 0.281E-03 -.404E-03 0.238E-03
-.520E+00 -.455E+02 -.373E+02 0.443E+00 0.506E+02 0.402E+02 0.791E-01 -.507E+01 -.294E+01 -.154E-03 -.179E-03 -.150E-03
-.279E+02 -.332E+02 -.465E+02 0.313E+02 0.337E+02 0.513E+02 -.336E+01 -.484E+00 -.476E+01 0.111E-03 -.150E-03 0.109E-03
0.374E+02 -.157E+02 -.441E+02 -.394E+02 0.171E+02 0.495E+02 0.202E+01 -.142E+01 -.536E+01 -.410E-03 -.248E-03 0.108E-03
0.439E+02 -.293E+02 -.177E+02 -.487E+02 0.325E+02 0.182E+02 0.482E+01 -.312E+01 -.464E+00 -.189E-03 -.892E-04 -.425E-03
-.139E+02 0.264E+02 0.247E+02 0.160E+02 -.280E+02 -.298E+02 -.216E+01 0.157E+01 0.509E+01 0.286E-03 0.391E-03 0.102E-03
-.398E+02 0.363E+02 0.209E+02 0.448E+02 -.392E+02 -.214E+02 -.494E+01 0.293E+01 0.504E+00 0.230E-03 0.490E-04 -.115E-04
0.561E+02 0.300E+01 0.317E+02 -.617E+02 -.487E+01 -.360E+02 0.557E+01 0.186E+01 0.432E+01 -.808E-04 0.386E-03 -.275E-03
0.958E+01 -.177E+02 0.173E+02 -.125E+02 0.195E+02 -.221E+02 0.295E+01 -.178E+01 0.484E+01 0.525E-03 -.117E-04 0.456E-04
-----------------------------------------------------------------------------------------------
0.950E+01 0.624E+01 0.600E+02 -.107E-12 -.426E-13 0.362E-12 -.949E+01 -.627E+01 -.600E+02 0.319E-03 0.618E-02 0.128E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58604 5.96777 11.82947 -0.002760 -0.006977 0.001862
0.28669 6.66397 12.41951 0.009414 -0.003258 0.013691
0.37763 7.93381 11.83220 0.004297 0.002540 0.000582
12.76718 8.04725 10.80267 0.008074 0.007033 0.000071
1.30718 8.87592 12.25669 0.002162 0.000851 0.002476
2.12496 8.46332 13.30189 -0.004755 0.009747 -0.007637
2.04749 7.18410 0.46815 0.005661 0.003525 0.003013
1.13195 6.23335 0.03378 -0.007337 -0.003350 0.002852
2.90248 7.15853 1.68215 -0.003641 0.012373 0.004558
3.02732 9.29543 0.72938 0.001872 -0.000058 0.009809
3.66413 9.06296 3.09868 -0.000501 -0.002553 -0.015523
4.60313 10.08269 3.23907 -0.001186 -0.007777 -0.005831
4.68439 10.80160 4.43252 0.001413 0.005051 0.005306
3.82101 10.47926 5.47739 -0.006086 -0.000579 0.003629
2.88349 9.44717 5.34324 0.003342 0.014404 0.014808
2.80513 8.73967 4.15826 0.001748 0.004030 0.005213
4.46878 12.28000 6.99537 0.016873 0.003972 -0.007333
5.85752 12.37570 7.02856 0.003835 -0.002244 0.007882
6.44308 0.03223 7.60272 0.006108 -0.008620 -0.005963
5.63638 1.04433 8.12434 -0.016512 -0.006423 -0.001291
4.24337 0.95446 8.04867 -0.007090 0.005675 -0.000993
3.66505 13.30512 7.47983 0.000018 0.010329 0.014101
7.18442 2.07164 9.82327 0.005280 0.012054 0.016365
7.30287 3.44453 10.38805 0.004466 -0.010189 0.000741
6.35063 4.25735 9.76543 -0.001174 -0.002895 0.000335
5.67097 3.45722 8.72480 0.000145 0.013832 0.009817
6.14424 5.58952 10.10986 0.011853 -0.009800 0.002537
7.01060 6.07526 11.08045 0.001741 -0.003439 -0.000622
7.98491 5.27075 11.67736 0.007426 0.007646 0.010049
8.15532 3.92432 11.37670 -0.015272 -0.002192 -0.010679
8.83786 6.12977 12.52633 0.003568 -0.008764 -0.005408
7.20347 7.47072 11.55632 0.005558 -0.002483 0.000948
9.27280 8.58293 12.47997 0.001534 0.008308 -0.004940
10.27659 8.53276 0.04935 -0.007598 -0.008541 0.002752
11.27333 9.49804 0.06182 0.018597 0.012788 -0.001276
11.25092 10.53756 12.53905 -0.013358 -0.004340 0.003052
10.21723 10.63155 11.60749 0.015443 0.012614 -0.013459
9.22964 9.65273 11.57141 -0.003651 -0.003540 -0.004140
12.61219 11.97498 0.37700 -0.001074 -0.003492 0.008525
0.48064 12.09607 0.75546 0.010775 0.005489 0.004393
0.79875 12.48919 2.06142 0.005547 -0.002820 -0.005581
13.23836 12.79203 2.95095 0.003469 -0.001045 0.013861
11.90488 12.77623 2.51928 0.002312 -0.000959 -0.002551
11.58686 12.35413 1.24532 -0.003550 0.004614 0.002285
12.57661 12.31258 5.24214 0.002781 0.001112 -0.006679
12.62346 13.03294 6.51960 -0.006298 -0.013879 -0.009136
0.21027 0.47791 6.45693 0.008155 0.014188 0.007340
0.70172 0.52441 5.03584 -0.003509 -0.009685 -0.011283
0.62731 1.16981 7.59079 -0.000470 -0.003567 -0.001989
13.32285 0.97164 8.73659 0.014710 0.000957 0.003602
12.15595 0.21337 8.70801 -0.017797 -0.007501 -0.004056
11.79295 12.89895 7.62025 0.004503 0.003006 -0.000005
11.45650 0.32233 9.99950 -0.003091 0.004913 0.019842
0.05053 1.49752 10.15137 -0.000396 0.015229 0.002973
11.92480 1.47459 12.16443 0.003407 -0.006614 -0.024007
10.57545 1.48231 12.56299 -0.008597 0.009576 0.016080
10.21136 1.92335 0.43045 -0.000517 -0.001575 0.001160
11.18298 2.38967 1.31738 0.001005 0.000541 -0.007700
12.52824 2.35656 0.94341 0.000696 0.001655 0.007533
12.90064 1.89003 13.08923 -0.005199 0.010373 0.020990
9.78293 3.38703 3.06558 -0.013615 0.008174 -0.010609
8.84244 4.02785 2.25176 0.005157 -0.004226 -0.001205
7.76857 4.70971 2.82928 -0.006542 0.001752 -0.003735
7.62400 4.75585 4.21377 0.007422 -0.005888 -0.002211
8.56228 4.10214 5.02529 -0.002416 -0.002060 -0.001375
9.63053 3.41717 4.45972 0.003691 -0.000032 -0.004421
5.38071 5.38314 5.36327 -0.001470 0.007936 0.004042
5.10522 6.52399 6.31138 -0.000580 -0.008125 -0.008040
6.21547 7.37700 6.30342 -0.002020 -0.004481 -0.002650
7.16026 6.88856 5.27721 -0.001439 0.000220 0.001222
6.36553 8.45335 7.17399 -0.001514 -0.002012 -0.004050
5.29880 8.65783 8.03639 -0.004076 -0.002750 0.001364
4.14409 7.87389 7.99589 -0.009774 -0.002106 -0.001743
4.01388 6.77497 7.14378 0.003816 -0.002102 -0.003987
3.14502 8.49478 8.91080 0.000771 0.002944 -0.001307
5.10354 9.75468 9.01310 0.002049 0.007638 0.001516
3.04503 10.78478 9.98321 -0.000819 0.000559 -0.000712
1.68426 10.94622 9.70073 -0.003214 0.006087 -0.001954
1.02039 12.11956 10.04714 -0.008792 -0.001085 -0.001915
1.72725 13.19474 10.59302 0.002621 -0.012039 -0.003766
3.05287 12.99117 10.99003 0.000037 -0.009493 -0.001493
3.70456 11.78968 10.71220 0.000522 0.000604 0.000734
1.50111 3.64570 9.98704 -0.006783 -0.009267 -0.015509
0.10110 3.07150 10.15455 -0.014471 0.010299 0.023562
12.56982 3.59431 9.17169 0.000778 -0.003510 -0.001231
12.96252 4.29534 8.08262 -0.016586 0.000954 0.002524
0.89913 4.51052 7.79039 0.023605 -0.000765 -0.005772
1.86110 4.17076 8.67875 -0.000785 0.000998 -0.006246
11.06770 5.85051 7.88003 0.007415 -0.000433 0.001126
10.85935 6.98174 6.97219 0.001421 -0.015985 0.000143
11.50225 6.70349 5.75687 -0.002800 -0.001930 0.012493
12.28928 5.45780 5.93514 -0.002501 -0.006952 0.006333
11.37813 7.53710 4.64846 0.005097 -0.007924 0.003138
10.62457 8.68403 4.87423 -0.012678 0.010497 0.008042
10.10290 9.00817 6.12906 0.006814 -0.006171 -0.003630
10.17842 8.16323 7.22372 -0.005632 0.011717 -0.003748
9.33106 10.26021 6.01531 0.004406 -0.008679 0.006601
10.09823 9.67941 3.90460 0.002528 -0.003471 0.001660
8.61678 11.70512 4.14149 -0.001059 0.021335 0.002973
7.81584 11.59388 3.00150 -0.009501 0.009200 -0.006670
7.02475 12.66776 2.59200 0.010204 -0.016901 0.005127
7.03928 0.38546 3.33618 -0.004547 0.009050 -0.005033
7.88175 0.50858 4.44625 0.011911 -0.023963 0.007334
8.67156 12.91535 4.84443 -0.005287 0.015368 -0.003727
5.59008 1.74246 1.94131 -0.007405 -0.000030 0.025420
4.40463 2.47455 2.05393 0.022636 -0.006279 -0.017482
3.75119 2.87649 0.89161 0.012887 -0.008968 0.024164
4.26054 2.54209 13.03691 -0.004096 0.002098 -0.013538
5.44313 1.80776 12.94927 -0.017119 0.004967 0.013927
6.12798 1.41449 0.69486 0.005071 0.003953 0.000508
12.04746 6.85711 10.90969 -0.010179 -0.012476 -0.003774
3.40916 8.47643 1.82797 -0.003030 -0.012631 0.002179
6.19950 2.15657 8.80483 0.003817 0.005356 0.005516
8.40529 7.46588 12.30906 -0.006683 0.004995 -0.003128
13.41684 13.00378 4.34969 0.002946 0.008038 -0.006158
12.28268 1.06046 10.84756 0.004206 -0.002691 -0.011722
6.69303 5.63643 4.85700 -0.014475 0.002656 0.005171
3.74790 9.65916 9.45241 -0.004052 -0.000845 -0.001545
12.03780 5.02055 7.28083 -0.003702 0.002905 -0.008470
9.31069 10.58522 4.65596 -0.007670 -0.001624 0.000191
3.78110 11.11038 6.69551 -0.001647 -0.006335 -0.004485
12.15730 4.84867 12.08081 -0.001798 -0.005733 0.003369
12.52941 8.94669 10.00887 -0.000451 -0.000147 -0.002236
3.09957 6.23444 2.45602 0.000149 -0.003701 0.008533
3.33942 10.46631 0.58087 0.000181 -0.003962 -0.004820
12.28328 11.47861 12.52526 -0.002030 -0.005587 -0.006948
7.75744 1.05561 10.17649 -0.004918 0.000472 0.004946
4.82136 3.83191 7.92783 0.004728 -0.001647 -0.001764
9.75517 5.77345 13.24849 -0.002032 0.005204 -0.002907
6.49177 8.43994 11.33972 0.005908 0.005590 -0.006241
10.93253 2.76763 2.62899 -0.000854 -0.001764 -0.003819
11.96685 11.27960 5.00035 -0.002038 -0.002384 0.004321
1.53511 1.25726 4.53516 0.000373 -0.001713 0.005605
10.34364 13.33526 10.24563 0.003439 0.001248 -0.009855
2.27064 3.72964 10.95054 0.006219 0.000587 0.000545
1.23378 1.01581 10.79217 -0.004401 -0.001527 -0.003585
4.68084 4.43515 5.07413 0.006975 0.003517 0.001123
8.15868 7.44599 4.84226 0.002748 0.002879 -0.004072
2.00635 8.09475 9.12364 -0.001139 -0.004192 -0.002403
5.91449 10.59751 9.34946 -0.001748 -0.002054 -0.005719
6.22162 1.46402 3.14147 -0.006875 0.006624 -0.022245
10.51598 5.63739 8.95850 -0.001575 0.002571 -0.005300
13.03652 4.89823 5.15219 0.000023 -0.000286 -0.002889
8.77697 10.87294 6.92505 -0.000033 -0.001017 -0.004508
10.24367 9.71152 2.69759 -0.001525 -0.001001 -0.001510
1.34948 9.88088 11.84224 0.002042 -0.011995 0.004229
1.03524 5.25127 0.49696 -0.004544 -0.004701 0.003298
5.24663 10.34268 2.40136 0.001675 -0.000382 -0.000819
5.39806 11.61736 4.52799 0.007117 0.005458 0.000713
2.19822 9.24098 6.16587 -0.003722 0.001019 0.000339
2.05875 7.95451 4.04206 -0.007216 -0.001636 -0.001702
6.49807 11.56646 6.68482 -0.002576 0.007656 0.003951
7.52674 0.08413 7.69350 0.002273 0.001265 0.002567
3.62194 1.73959 8.47340 0.005214 -0.003819 0.001346
2.58721 13.16477 7.47201 0.006612 0.003773 0.003665
5.38834 6.20673 9.62822 -0.010431 0.012658 -0.009752
8.92893 3.31643 11.84572 0.003081 0.001001 0.007494
10.29255 7.73570 0.78451 -0.001923 0.004406 0.001218
12.04758 9.46139 0.82647 0.000421 -0.000536 0.003791
10.17824 11.46954 10.91409 0.003681 -0.009050 0.002259
8.42804 9.73402 10.83776 0.009118 -0.000400 0.002149
1.27784 11.83276 0.06089 0.005713 -0.002016 -0.002406
1.84046 12.51577 2.38307 -0.004185 -0.002167 -0.000722
11.10786 13.07066 3.20155 -0.000594 0.000254 -0.000695
10.54781 12.29028 0.92591 0.002576 0.002019 -0.001206
1.49488 1.82682 7.56167 0.003106 -0.001186 0.001209
10.92855 12.23325 7.65050 -0.000882 0.001676 0.000668
9.80853 1.10968 11.88686 -0.003569 -0.000486 -0.008667
9.16438 1.87940 0.72882 -0.002370 0.000156 -0.004982
13.28702 2.67205 1.66166 -0.003086 0.000209 -0.005605
0.48782 1.85118 12.83477 0.002979 -0.000634 -0.003106
8.98495 4.06261 1.17528 -0.002521 -0.001101 -0.000467
7.05767 5.24205 2.19545 -0.000069 -0.002827 0.001090
8.46167 4.15488 6.11175 -0.003212 0.001830 0.002273
10.37538 2.91773 5.08097 0.000390 -0.003214 0.006962
7.24038 9.10246 7.18321 0.009870 0.008876 -0.000108
3.11662 6.16023 7.12569 0.001333 -0.000238 -0.000349
1.10763 10.14794 9.24025 0.000584 -0.000724 -0.000832
13.42308 12.14977 9.87939 0.009222 -0.001780 0.001254
3.58252 0.32037 11.50774 0.002417 0.000275 0.003975
4.74107 11.66352 11.01309 -0.005372 -0.002404 -0.002626
13.24780 3.37204 11.16702 0.008734 -0.006447 -0.017457
11.51415 3.43091 9.38469 0.011517 0.004371 0.001129
1.16745 4.97612 6.84140 -0.007140 -0.007009 0.002943
2.91384 4.37814 8.48992 -0.002742 -0.002394 -0.008281
11.81005 7.29356 3.67741 -0.000335 0.000405 -0.005854
9.72874 8.40268 8.18772 0.002612 -0.005225 -0.000195
7.78714 10.65367 2.45143 -0.002656 0.001254 -0.004507
6.36458 12.55331 1.73379 -0.000629 0.004559 -0.002275
7.87312 1.44572 4.99848 0.002693 0.003149 0.002827
9.30587 13.00738 5.72380 0.000706 -0.002401 0.002228
4.02983 2.73311 3.04505 -0.001705 0.004016 0.004523
2.83546 3.46299 0.97447 -0.015182 0.010213 0.000024
5.84970 1.52092 11.97991 0.001063 -0.008085 -0.012963
7.06381 0.86305 0.61153 -0.009273 0.002955 0.001198
11.26517 6.60140 10.29881 -0.004151 -0.003286 -0.000143
3.73136 2.85896 12.13995 0.004770 -0.004615 0.011853
-----------------------------------------------------------------------------------
total drift: 0.004163 -0.023958 0.006566
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4458476947 eV
energy without entropy= -1428.4926935881 energy(sigma->0) = -1428.46146299
d Force = 0.1906778E-03[ 0.181E-03, 0.201E-03] d Energy = 0.2029348E-03-0.123E-04
d Force =-0.5291972E-01[-0.528E-01,-0.530E-01] d Ewald =-0.5291988E-01 0.165E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000203 1 .order -0.000191 -0.000201 -0.000181
(g-gl).g = 0.195E-02 g.g = 0.199E-02 gl.gl = 0.139E-02
g(Force) = 0.199E-02 g(Stress)= 0.000E+00 ortho =-0.260E-03
gamma = 1.40633
trial = 0.12377
opt step = 0.49508 (harmonic = 1.24976) maximal distance =0.00206404
next E = -1428.446658 (d E = -0.00101)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.1145387E-03 (-0.2756606E-01)
number of electron 692.0000093 magnetization
augmentation part 29.5143697 magnetization
free energy = -0.142844573724E+04 energy without entropy= -0.142849241462E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.4427433E-03 (-0.5740804E-03)
number of electron 692.0000093 magnetization
augmentation part 29.5143501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9703
0.9703
free energy = -0.142844617998E+04 energy without entropy= -0.142849292383E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.3359927E-04 (-0.1509324E-04)
number of electron 692.0000093 magnetization
augmentation part 29.5144731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
0.9617 2.0031
free energy = -0.142844614638E+04 energy without entropy= -0.142849285242E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.2520537E-06 (-0.8405832E-05)
number of electron 692.0000093 magnetization
augmentation part 29.5144731 magnetization
free energy = -0.142844614663E+04 energy without entropy= -0.142849281472E+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 -57.1052 2 -55.1929 3 -55.2087 4 -57.1231 5 -55.0500
6 -55.2598 7 -55.2751 8 -55.1605 9 -57.1985 10 -57.2199
11 -55.3193 12 -54.4024 13 -54.2820 14 -55.8361 15 -54.3374
16 -54.4535 17 -55.6436 18 -54.2217 19 -54.3178 20 -55.3633
21 -54.3747 22 -54.2096 23 -57.3815 24 -55.4892 25 -55.4835
26 -57.4252 27 -55.3870 28 -55.4961 29 -55.4628 30 -55.3099
31 -57.3583 32 -57.4059 33 -55.2747 34 -54.0775 35 -54.0296
36 -55.3940 37 -53.8473 38 -54.1076 39 -55.5336 40 -54.1012
41 -54.2681 42 -55.2152 43 -54.2297 44 -54.0856 45 -57.2672
46 -55.2974 47 -55.3756 48 -57.2589 49 -55.2416 50 -55.4491
51 -55.2197 52 -55.1677 53 -56.9057 54 -57.4623 55 -55.3334
56 -54.1578 57 -54.2488 58 -55.6559 59 -54.1384 60 -54.2338
61 -55.9335 62 -54.3355 63 -54.5146 64 -55.3591 65 -54.6250
66 -54.4701 67 -57.1773 68 -55.3508 69 -55.3494 70 -57.2366
71 -55.1924 72 -55.2951 73 -55.3412 74 -55.2721 75 -57.2828
76 -57.1303 77 -55.2718 78 -54.1379 79 -54.1885 80 -55.7152
81 -54.0977 82 -54.1521 83 -56.4208 84 -54.9965 85 -54.9823
86 -56.0084 87 -55.1487 88 -54.5908 89 -57.8299 90 -55.5594
91 -55.5665 92 -57.6817 93 -55.3735 94 -55.3997 95 -55.3827
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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 904.81754 904.81754 904.81754
Ewald -3852.36253 -27.05265 -3001.25105 -190.99130 2220.32090 1112.60986
Hartree 5956.95719 9569.88332 6494.13924 -324.09327 1129.53661 206.95842
E(xc) -2772.80592 -2774.81656 -2772.42135 1.05233 5.72674 4.86080
Local -10743.03299-18276.43890-12188.21987 543.47121 -3279.93137 -1239.70653
n-local -1260.16068 -1258.86098 -1258.37793 -8.26725 -0.02164 -5.04191
augment 137.02421 139.36064 140.75066 -0.40285 2.32542 0.18034
Kinetic 11610.71761 11708.97005 11663.40042 -19.31614 -79.23858 -75.61775
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8455765 -14.1375381 -17.1623367 1.4527252 -1.2819116 4.2432397
in kB -12.4143117 -9.3129443 -11.3054963 0.9569664 -0.8444449 2.7951865
external PRESSURE = -11.0109174 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
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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0.655E+02 0.179E+02 0.124E+02 -.696E+02 -.200E+02 -.161E+02 0.418E+01 0.217E+01 0.376E+01 -.120E-03 0.525E-04 -.416E-04
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-----------------------------------------------------------------------------------------------
0.956E+01 0.626E+01 0.601E+02 0.512E-12 -.956E-12 0.192E-12 -.951E+01 -.622E+01 -.600E+02 -.367E-01 -.531E-01 -.269E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58574 5.96702 11.83006 0.006904 -0.006038 0.006702
0.28646 6.66324 12.42001 0.014878 -0.001743 0.018303
0.37768 7.93302 11.83247 0.000966 -0.007056 0.003257
12.76736 8.04606 10.80284 0.009261 0.017100 -0.001084
1.30718 8.87505 12.25691 0.003867 0.003292 0.002807
2.12476 8.46277 13.30237 -0.004872 0.002349 -0.005530
2.04700 7.18367 0.46930 0.000630 0.004962 -0.008815
1.13147 6.23281 0.03471 -0.005130 -0.001281 0.002774
2.90214 7.15841 1.68301 -0.003194 -0.000955 0.010789
3.02741 9.29473 0.72949 0.003952 0.013902 0.008144
3.66394 9.06306 3.09863 0.001187 0.003687 -0.000399
4.60322 10.08275 3.23918 -0.000777 -0.008802 -0.009617
4.68449 10.80190 4.43265 -0.008174 -0.009341 0.001518
3.82088 10.47972 5.47768 0.002427 0.001224 -0.013874
2.88297 9.44801 5.34334 0.015351 0.014454 0.003048
2.80465 8.74027 4.15829 0.010295 0.012598 0.009218
4.46911 12.28029 6.99584 0.013550 0.010541 -0.010462
5.85764 12.37601 7.02905 0.023800 -0.004967 0.007268
6.44337 0.03249 7.60353 0.010554 -0.012502 -0.008243
5.63667 1.04441 8.12520 -0.006658 0.000186 0.000340
4.24387 0.95470 8.04945 -0.015982 0.009714 -0.000541
3.66550 13.30559 7.48042 -0.004203 0.002320 0.011718
7.18427 2.07187 9.82456 0.010422 0.006787 0.018655
7.30269 3.44479 10.38924 0.000570 -0.010319 -0.007879
6.35081 4.25773 9.76613 -0.002744 -0.017023 -0.007558
5.67146 3.45726 8.72529 -0.005882 0.028143 0.005749
6.14466 5.58991 10.10982 0.007142 -0.005343 0.001720
7.01092 6.07584 11.08025 0.004313 0.000272 0.004289
7.98502 5.27134 11.67758 0.004021 0.010224 0.010002
8.15504 3.92483 11.37759 -0.008795 -0.006412 -0.007885
8.83805 6.13023 12.52632 0.002544 0.001493 -0.006323
7.20404 7.47149 11.55570 0.006623 -0.004837 0.004596
9.27331 8.58357 12.47961 -0.000402 0.001213 -0.002159
10.27661 8.53335 0.04953 -0.005919 -0.001435 -0.002823
11.27357 9.49860 0.06189 0.014887 0.002320 0.002584
11.25157 10.53759 12.53862 -0.009367 0.000967 0.005908
10.21829 10.63139 11.60659 0.017149 0.014084 -0.006956
9.23060 9.65290 11.57050 -0.000174 -0.007948 0.004131
12.61284 11.97510 0.37676 -0.003680 -0.004962 0.010990
0.48137 12.09587 0.75546 -0.003695 0.007531 0.003649
0.79923 12.48888 2.06138 0.002898 0.000353 0.004258
13.23882 12.79198 2.95119 0.002474 -0.006731 -0.011676
11.90535 12.77628 2.51904 0.002886 -0.001180 0.000264
11.58729 12.35430 1.24499 0.008538 0.003706 0.002893
12.57700 12.31256 5.24201 -0.005523 -0.003715 -0.005734
12.62339 13.03302 6.51946 0.009049 -0.005515 -0.014327
0.21069 0.47791 6.45689 -0.004205 0.002330 0.002688
0.70226 0.52396 5.03569 0.001026 0.000891 -0.007264
0.62762 1.16972 7.59080 0.005276 -0.000042 -0.006427
13.32314 0.97193 8.73653 0.002563 -0.008160 -0.000220
12.15586 0.21371 8.70772 -0.005283 0.000388 -0.000833
11.79289 12.89932 7.62002 0.003259 0.001557 0.001427
11.45656 0.32288 9.99923 -0.002183 0.000721 0.013136
0.05080 1.49771 10.15117 -0.003623 0.014445 0.004993
11.92473 1.47461 12.16395 -0.001520 -0.001456 -0.009014
10.57517 1.48241 12.56266 -0.002608 0.005528 0.002558
10.21096 1.92338 0.43001 0.010913 -0.002220 0.000012
11.18259 2.38964 1.31690 0.001466 0.003364 0.001287
12.52794 2.35677 0.94326 -0.008658 -0.003524 -0.001010
12.90046 1.89009 13.08908 -0.004249 0.008650 0.017538
9.78232 3.38712 3.06514 0.004918 -0.003487 -0.004636
8.84224 4.02770 2.25174 -0.011802 0.009409 -0.028577
7.76827 4.70979 2.82898 -0.004190 -0.000093 -0.002171
7.62382 4.75599 4.21325 0.000156 0.002511 0.015291
8.56193 4.10224 5.02501 -0.003663 -0.000961 0.005393
9.62997 3.41731 4.45909 0.015334 -0.008015 0.020143
5.38047 5.38300 5.36317 0.008534 0.024138 0.006159
5.10507 6.52393 6.31111 -0.006380 -0.009339 -0.004081
6.21511 7.37701 6.30322 0.004462 -0.001784 -0.002216
7.16010 6.88870 5.27711 -0.003329 0.003623 0.000818
6.36507 8.45342 7.17371 -0.001611 -0.003387 -0.004220
5.29827 8.65781 8.03589 -0.007176 0.000858 0.009207
4.14357 7.87372 7.99537 -0.007577 0.006647 0.006340
4.01363 6.77487 7.14342 0.004791 -0.004118 -0.007787
3.14448 8.49463 8.91061 0.017502 0.002234 -0.008224
5.10297 9.75478 9.01281 0.000365 -0.003575 -0.005490
3.04452 10.78451 9.98298 0.009354 -0.001431 0.001437
1.68402 10.94610 9.70056 -0.010918 0.005171 -0.004398
1.02028 12.11948 10.04693 -0.013238 -0.002327 -0.002987
1.72720 13.19444 10.59290 -0.000732 -0.003443 -0.002828
3.05265 12.99065 10.99016 0.005050 -0.003254 0.001664
3.70414 11.78908 10.71222 0.004494 0.005605 0.003754
1.50103 3.64550 9.98568 0.035008 -0.006104 0.040334
0.10134 3.07193 10.15427 -0.012089 -0.000381 0.016746
12.56988 3.59434 9.17166 0.003144 0.003271 -0.009301
12.96204 4.29496 8.08215 0.012746 0.004873 -0.000239
0.89946 4.50988 7.78920 -0.015597 -0.006887 0.008058
1.86099 4.16989 8.67771 0.018595 0.010033 -0.018788
11.06763 5.85006 7.87955 -0.003601 0.007398 0.014754
10.85926 6.98141 6.97198 -0.000129 -0.013510 -0.002456
11.50199 6.70312 5.75660 -0.000793 0.001610 0.006698
12.28901 5.45740 5.93477 -0.003281 -0.005410 0.008358
11.37775 7.53686 4.64824 0.002146 -0.003690 0.008459
10.62414 8.68388 4.87463 -0.003407 0.005952 -0.010841
10.10242 9.00795 6.12909 0.007155 -0.005960 0.011930
10.17818 8.16279 7.22375 -0.002246 0.011565 -0.011744
9.33087 10.26033 6.01556 0.010075 -0.020974 -0.002941
10.09811 9.67941 3.90476 0.002547 -0.008814 0.009058
8.61657 11.70523 4.14172 0.004933 0.008028 -0.000004
7.81576 11.59423 3.00165 -0.010041 0.010877 -0.006213
7.02495 12.66842 2.59242 -0.006743 -0.022977 -0.017748
7.03954 0.38607 3.33658 -0.007151 0.007102 -0.012155
7.88214 0.50842 4.44658 -0.002381 0.011752 0.011850
8.67154 12.91525 4.84461 -0.002408 0.013061 -0.002977
5.59007 1.74321 1.94176 0.008156 -0.016876 0.001489
4.40484 2.47503 2.05463 0.022474 -0.005690 -0.022020
3.75114 2.87667 0.89252 0.018973 -0.013419 -0.001013
4.25999 2.54184 13.03725 0.000827 0.000300 0.007824
5.44269 1.80709 12.94969 -0.030908 0.015562 0.000569
6.12776 1.41420 0.69508 -0.012970 0.018592 0.009434
12.04754 6.85617 10.91003 -0.004561 -0.009352 0.000775
3.40915 8.47612 1.82830 -0.002442 -0.012795 -0.001264
6.19997 2.15684 8.80563 -0.002401 -0.000650 0.000708
8.40567 7.46653 12.30881 -0.007382 0.003398 -0.004037
13.41728 13.00351 4.34948 0.005419 0.012727 0.008236
12.28270 1.06068 10.84715 0.009856 0.002266 -0.006622
6.69281 5.63687 4.85700 -0.008016 -0.018778 -0.008027
3.74746 9.65899 9.45212 -0.006337 0.000807 0.000409
12.03752 5.02049 7.28061 0.003642 -0.007209 -0.010677
9.31067 10.58510 4.65611 -0.015164 0.011533 -0.001704
3.78151 11.11101 6.69535 -0.010838 -0.009613 0.009149
12.15714 4.84807 12.08195 -0.006194 -0.011426 -0.001404
12.52972 8.94553 10.00901 -0.001997 0.000097 -0.001660
3.09905 6.23424 2.45708 0.002004 0.005291 0.000807
3.33986 10.46562 0.58069 -0.004443 -0.012801 -0.003722
12.28413 11.47858 12.52494 -0.005731 -0.005296 -0.004427
7.75696 1.05567 10.17804 -0.005240 0.005116 0.000253
4.82220 3.83225 7.92778 0.011935 -0.009398 0.007781
9.75538 5.77407 13.24845 -0.000558 0.001306 -0.000392
6.49272 8.44092 11.33877 0.002104 0.002860 -0.003799
10.93193 2.76738 2.62877 -0.000473 -0.001374 -0.009587
11.96707 11.27965 5.00013 -0.000504 0.000071 0.005845
1.53579 1.25701 4.53529 -0.006371 -0.006591 0.005364
10.34373 13.33586 10.24534 -0.003184 -0.003309 -0.007878
2.27175 3.72965 10.94941 -0.034227 -0.003811 -0.045427
1.23379 1.01580 10.79205 -0.001301 -0.006051 -0.003462
4.68073 4.43517 5.07388 0.001298 -0.007035 -0.001136
8.15836 7.44628 4.84190 0.003248 0.001631 -0.000939
2.00612 8.09448 9.12367 -0.015667 -0.007662 0.000584
5.91381 10.59756 9.34913 0.004077 0.002313 -0.003215
6.22221 1.46491 3.14110 0.002811 0.001036 0.003229
10.51564 5.63711 8.95806 0.003612 0.002941 -0.008143
13.03631 4.89749 5.15217 0.000569 0.002223 -0.005700
8.77671 10.87287 6.92517 -0.003290 0.005750 0.002424
10.24365 9.71131 2.69781 -0.001282 0.000868 -0.005363
1.34967 9.87978 11.84215 0.002337 -0.009196 0.003171
1.03456 5.25077 0.49820 -0.004291 -0.001549 0.001053
5.24703 10.34213 2.40119 -0.002926 -0.000632 0.006947
5.39843 11.61709 4.52802 0.012263 0.012470 0.002100
2.19820 9.24214 6.16597 -0.013274 -0.002865 0.008119
2.05821 7.95541 4.04230 -0.011719 -0.006780 -0.002878
6.49870 11.56683 6.68535 -0.009148 0.012930 0.005380
7.52716 0.08466 7.69440 -0.002984 -0.000812 0.001153
3.62247 1.73996 8.47415 0.005747 -0.005421 0.000668
2.58765 13.16504 7.47253 0.007480 0.005380 0.003532
5.38895 6.20700 9.62773 -0.010629 0.013031 -0.009829
8.92844 3.31691 11.84690 0.003661 0.001238 0.007663
10.29191 7.73661 0.78499 -0.001116 0.003658 0.001778
12.04751 9.46166 0.82691 -0.000267 0.001879 0.001596
10.17963 11.46906 10.91314 0.003562 -0.002894 -0.002640
8.42941 9.73371 10.83677 0.002122 0.001513 -0.004337
1.27806 11.83258 0.06060 0.012539 -0.003588 -0.004462
1.84084 12.51521 2.38331 -0.003180 -0.001885 -0.001218
11.10824 13.07066 3.20122 -0.000907 0.000477 -0.000720
10.54850 12.29063 0.92528 -0.002994 0.001809 -0.001485
1.49543 1.82653 7.56151 0.001314 -0.002551 0.001993
10.92844 12.23380 7.65038 -0.003093 -0.000129 0.000367
9.80844 1.10970 11.88605 -0.000587 0.001991 -0.003011
9.16430 1.87923 0.72830 -0.013092 0.000083 -0.001908
13.28618 2.67230 1.66168 0.003467 0.001856 -0.001825
0.48778 1.85102 12.83471 -0.000854 0.000223 -0.001884
8.98432 4.06262 1.17496 -0.001587 -0.002723 0.007028
7.05711 5.24197 2.19552 -0.000688 -0.001244 -0.003850
8.46113 4.15486 6.11181 -0.001256 0.001335 -0.010163
10.37501 2.91768 5.08081 -0.009747 0.003428 -0.003976
7.23987 9.10261 7.18300 0.009649 0.008195 -0.000310
3.11652 6.16010 7.12499 -0.001864 -0.002429 0.000445
1.10737 10.14785 9.24013 -0.000890 -0.001539 -0.001889
13.42296 12.14980 9.87922 0.008815 -0.001537 0.000797
3.58223 0.31985 11.50835 0.000077 -0.004930 0.000306
4.74062 11.66276 11.01357 -0.008955 -0.002632 -0.004717
13.24848 3.37247 11.16651 0.006038 -0.004446 -0.007643
11.51439 3.43170 9.38484 0.003467 0.001421 0.004969
1.16704 4.97530 6.84030 -0.001765 -0.003189 -0.005471
2.91399 4.37714 8.48811 -0.012400 -0.005685 -0.002389
11.80941 7.29340 3.67697 -0.001371 0.002078 -0.003600
9.72877 8.40181 8.18784 0.000342 -0.003425 0.003227
7.78687 10.65428 2.45121 -0.002235 0.000200 -0.004179
6.36443 12.55399 1.73355 0.014053 0.007352 0.017191
7.87336 1.44618 4.99883 0.005146 -0.013412 -0.004228
9.30585 13.00752 5.72365 0.005845 -0.003501 0.009407
4.03074 2.73371 3.04569 -0.006303 0.006768 0.011816
2.83575 3.46335 0.97540 -0.020904 0.013024 0.000470
5.84843 1.52019 11.97979 0.001527 -0.008224 -0.005757
7.06318 0.86301 0.61142 0.003288 -0.004595 0.002656
11.26543 6.60066 10.29949 -0.015954 -0.006723 -0.010451
3.73040 2.85858 12.14049 0.005753 -0.004946 0.011733
-----------------------------------------------------------------------------------
total drift: 0.018804 -0.016156 0.032342
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4461466333 eV
energy without entropy= -1428.4928147240 energy(sigma->0) = -1428.46170266
d Force = 0.2443317E-03[-0.536E-04, 0.542E-03] d Energy = 0.2989386E-03-0.546E-04
d Force =-0.1577172E+00[-0.157E+00,-0.158E+00] d Ewald =-0.1577170E+00-0.238E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.2275840E-03 (-0.6552825E-02)
number of electron 692.0000093 magnetization
augmentation part 29.5146083 magnetization
free energy = -0.142844637397E+04 energy without entropy= -0.142849301190E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.1147297E-03 (-0.1450930E-03)
number of electron 692.0000093 magnetization
augmentation part 29.5146094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9723
0.9723
free energy = -0.142844648869E+04 energy without entropy= -0.142849316909E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.9022209E-05 (-0.3495247E-05)
number of electron 692.0000093 magnetization
augmentation part 29.5146094 magnetization
free energy = -0.142844647967E+04 energy without entropy= -0.142849311461E+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 -57.1057 2 -55.1931 3 -55.2085 4 -57.1226 5 -55.0491
6 -55.2592 7 -55.2750 8 -55.1612 9 -57.1991 10 -57.2202
11 -55.3194 12 -54.4025 13 -54.2823 14 -55.8359 15 -54.3376
16 -54.4536 17 -55.6437 18 -54.2218 19 -54.3179 20 -55.3629
21 -54.3747 22 -54.2096 23 -57.3813 24 -55.4899 25 -55.4841
26 -57.4244 27 -55.3874 28 -55.4964 29 -55.4630 30 -55.3105
31 -57.3586 32 -57.4057 33 -55.2745 34 -54.0775 35 -54.0298
36 -55.3940 37 -53.8479 38 -54.1078 39 -55.5332 40 -54.1018
41 -54.2684 42 -55.2153 43 -54.2292 44 -54.0851 45 -57.2673
46 -55.2967 47 -55.3748 48 -57.2588 49 -55.2413 50 -55.4487
51 -55.2188 52 -55.1671 53 -56.9058 54 -57.4620 55 -55.3329
56 -54.1577 57 -54.2489 58 -55.6557 59 -54.1378 60 -54.2334
61 -55.9340 62 -54.3362 63 -54.5152 64 -55.3595 65 -54.6248
66 -54.4697 67 -57.1772 68 -55.3515 69 -55.3499 70 -57.2369
71 -55.1925 72 -55.2954 73 -55.3420 74 -55.2730 75 -57.2832
76 -57.1302 77 -55.2723 78 -54.1385 79 -54.1888 80 -55.7155
81 -54.0978 82 -54.1521 83 -56.4215 84 -54.9960 85 -54.9812
86 -56.0084 87 -55.1479 88 -54.5908 89 -57.8306 90 -55.5592
91 -55.5667 92 -57.6819 93 -55.3737 94 -55.4001 95 -55.3831
96 -55.3621 97 -57.3071 98 -57.2489 99 -55.3925 100 -54.4947
101 -54.3782 102 -55.8108 103 -54.2613 104 -54.4734 105 -55.4045
106 -53.7316 107 -53.7984 108 -53.5987 109 -53.9274 110 -53.9950
111 -70.2318 112 -70.5705 113 -70.8655 114 -70.8223 115 -70.6451
116 -70.5318 117 -70.5491 118 -70.6536 119 -71.1514 120 -70.7547
121 -77.2360 122 -75.7972 123 -75.7694 124 -75.9025 125 -75.9600
126 -76.8254 127 -76.0547 128 -76.1458 129 -76.1029 130 -76.1123
131 -77.2568 132 -76.0442 133 -75.8955 134 -75.4894 135 -75.7277
136 -77.1663 137 -75.8100 138 -75.9738 139 -75.9717 140 -75.8403
141 -77.0724 142 -76.6555 143 -76.4071 144 -76.0230 145 -75.9405
146 -37.9126 147 -38.0676 148 -37.5859 149 -37.5971 150 -37.7220
151 -37.7367 152 -37.4404 153 -37.4647 154 -37.7163 155 -37.6148
156 -38.3658 157 -38.1704 158 -37.2386 159 -37.3718 160 -36.9321
161 -37.2501 162 -37.2958 163 -37.3819 164 -37.5350 165 -37.3976
166 -38.2494 167 -38.0905 168 -37.1899 169 -37.6759 170 -37.3679
171 -37.3971 172 -37.5726 173 -37.6819 174 -37.9869 175 -37.8257
176 -38.1374 177 -38.2261 178 -37.2394 179 -37.6457 180 -37.3317
181 -37.1616 182 -37.8390 183 -38.0651 184 -38.1447 185 -37.7085
186 -38.2909 187 -38.3261 188 -37.6608 189 -37.6891 190 -37.5494
191 -37.7743 192 -36.8235 193 -36.9956 194 -37.2868 195 -37.5261
196 -39.8192 197 -36.7628
E-fermi : -0.3356 XC(G=0): -7.3942 alpha+bet : -6.2501
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9493 2.00000
2 -22.6491 2.00000
3 -22.6367 2.00000
4 -22.5826 2.00000
5 -22.5756 2.00000
6 -22.5332 2.00000
7 -22.5033 2.00000
8 -22.4890 2.00000
9 -22.4240 2.00000
10 -22.3969 2.00000
11 -22.3560 2.00000
12 -22.3504 2.00000
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14 -22.2495 2.00000
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27 -19.9101 2.00000
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29 -19.8337 2.00000
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50 -16.3478 2.00000
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93 -11.9250 2.00000
94 -11.6987 2.00000
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97 -11.4180 2.00000
98 -11.4062 2.00000
99 -11.2714 2.00000
100 -11.1665 2.00000
101 -11.1258 2.00000
102 -11.0231 2.00000
103 -10.9953 2.00000
104 -10.9513 2.00000
105 -10.9356 2.00000
106 -10.8523 2.00000
107 -10.7889 2.00000
108 -10.6443 2.00000
109 -10.6092 2.00000
110 -10.5246 2.00000
111 -10.5003 2.00000
112 -10.4839 2.00000
113 -10.3751 2.00000
114 -10.3329 2.00000
115 -10.2933 2.00000
116 -10.2274 2.00000
117 -10.2181 2.00000
118 -10.1589 2.00000
119 -10.1334 2.00000
120 -10.0586 2.00000
121 -10.0048 2.00000
122 -9.9597 2.00000
123 -9.8716 2.00000
124 -9.7507 2.00000
125 -9.6655 2.00000
126 -9.5272 2.00000
127 -9.4225 2.00000
128 -9.3712 2.00000
129 -9.2807 2.00000
130 -9.1707 2.00000
131 -9.1320 2.00000
132 -9.0676 2.00000
133 -9.0579 2.00000
134 -8.9957 2.00000
135 -8.9041 2.00000
136 -8.8113 2.00000
137 -8.7703 2.00000
138 -8.7521 2.00000
139 -8.7397 2.00000
140 -8.6603 2.00000
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142 -8.4237 2.00000
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144 -8.3054 2.00000
145 -8.2367 2.00000
146 -8.0957 2.00000
147 -8.0622 2.00000
148 -8.0343 2.00000
149 -7.9681 2.00000
150 -7.8621 2.00000
151 -7.8178 2.00000
152 -7.8010 2.00000
153 -7.7509 2.00000
154 -7.7367 2.00000
155 -7.6708 2.00000
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157 -7.5837 2.00000
158 -7.5264 2.00000
159 -7.4826 2.00000
160 -7.3800 2.00000
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162 -7.2996 2.00000
163 -7.2545 2.00000
164 -7.1698 2.00000
165 -7.1488 2.00000
166 -7.1119 2.00000
167 -7.0950 2.00000
168 -7.0770 2.00000
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199 -6.2912 2.00000
200 -6.2466 2.00000
201 -6.2271 2.00000
202 -6.1811 2.00000
203 -6.1457 2.00000
204 -6.1331 2.00000
205 -6.1005 2.00000
206 -6.0774 2.00000
207 -6.0633 2.00000
208 -6.0541 2.00000
209 -6.0057 2.00000
210 -5.9791 2.00000
211 -5.9619 2.00000
212 -5.9477 2.00000
213 -5.9059 2.00000
214 -5.8954 2.00000
215 -5.8712 2.00000
216 -5.8605 2.00000
217 -5.8448 2.00000
218 -5.8184 2.00000
219 -5.8074 2.00000
220 -5.7790 2.00000
221 -5.7517 2.00000
222 -5.7244 2.00000
223 -5.7055 2.00000
224 -5.6625 2.00000
225 -5.6427 2.00000
226 -5.6309 2.00000
227 -5.5917 2.00000
228 -5.5703 2.00000
229 -5.5283 2.00000
230 -5.5018 2.00000
231 -5.4882 2.00000
232 -5.4701 2.00000
233 -5.4594 2.00000
234 -5.4141 2.00000
235 -5.4042 2.00000
236 -5.3532 2.00000
237 -5.3240 2.00000
238 -5.3064 2.00000
239 -5.2768 2.00000
240 -5.2569 2.00000
241 -5.2361 2.00000
242 -5.2092 2.00000
243 -5.1869 2.00000
244 -5.1542 2.00000
245 -5.1288 2.00000
246 -5.1244 2.00000
247 -5.0741 2.00000
248 -5.0550 2.00000
249 -5.0455 2.00000
250 -5.0314 2.00000
251 -5.0107 2.00000
252 -4.9605 2.00000
253 -4.9305 2.00000
254 -4.9155 2.00000
255 -4.8876 2.00000
256 -4.8661 2.00000
257 -4.8016 2.00000
258 -4.7898 2.00000
259 -4.7706 2.00000
260 -4.7363 2.00000
261 -4.7221 2.00000
262 -4.6823 2.00000
263 -4.6472 2.00000
264 -4.5964 2.00000
265 -4.5805 2.00000
266 -4.5148 2.00000
267 -4.4403 2.00000
268 -4.3506 2.00000
269 -4.2870 2.00000
270 -4.2693 2.00000
271 -4.2501 2.00000
272 -4.1001 2.00000
273 -4.0976 2.00000
274 -4.0595 2.00000
275 -4.0341 2.00000
276 -3.9489 2.00000
277 -3.9407 2.00000
278 -3.8166 2.00000
279 -3.7669 2.00000
280 -3.6590 2.00000
281 -3.5582 2.00000
282 -3.5171 2.00000
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284 -3.4029 2.00000
285 -3.3690 2.00000
286 -3.3506 2.00000
287 -3.2110 2.00000
288 -3.0926 2.00000
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342 -0.8529 2.00156
343 -0.6808 2.03487
344 -0.6012 2.06807
345 -0.4968 1.98305
346 -0.4735 1.91245
347 0.5326 -0.00000
348 0.6366 -0.00000
349 0.8320 -0.00000
350 0.8933 -0.00000
351 1.0688 -0.00000
352 1.1912 -0.00000
353 1.6526 -0.00000
354 1.6741 -0.00000
355 1.8202 -0.00000
356 1.8431 -0.00000
357 1.8945 -0.00000
358 1.9607 -0.00000
359 1.9734 -0.00000
360 2.1624 -0.00000
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363 2.9705 -0.00000
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368 3.2397 -0.00000
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395 4.9227 -0.00000
396 4.9948 0.00000
397 5.0161 0.00000
398 5.0385 0.00000
399 5.0600 0.00000
400 5.0844 0.00000
401 5.1089 0.00000
402 5.1518 0.00000
403 5.1614 0.00000
404 5.1905 0.00000
405 5.2783 0.00000
406 5.3099 0.00000
407 5.4398 0.00000
408 5.4843 0.00000
409 5.5358 0.00000
410 5.5958 0.00000
411 5.6741 0.00000
412 5.7439 0.00000
413 5.7767 0.00000
414 5.8679 0.00000
415 5.9496 0.00000
416 6.0185 0.00000
417 6.0620 0.00000
418 6.1558 0.00000
419 6.2098 0.00000
420 6.2462 0.00000
421 6.2836 0.00000
422 6.3420 0.00000
423 6.3874 0.00000
424 6.4268 0.00000
425 6.4413 0.00000
426 6.5022 0.00000
427 6.5815 0.00000
428 6.6351 0.00000
429 6.6582 0.00000
430 6.7423 0.00000
431 6.7648 0.00000
432 6.7891 0.00000
433 6.7988 0.00000
434 6.8555 0.00000
435 6.8692 0.00000
436 6.9184 0.00000
437 6.9437 0.00000
438 6.9809 0.00000
439 7.0026 0.00000
440 7.0526 0.00000
441 7.0737 0.00000
442 7.0930 0.00000
443 7.1424 0.00000
444 7.2013 0.00000
445 7.2133 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
10.141 13.485 -0.001 -0.002 -0.003 0.004 0.007 0.011
13.485 17.930 -0.001 -0.003 -0.005 0.006 0.009 0.015
-0.001 -0.001 -4.302 0.005 -0.003 8.418 -0.008 0.004
-0.002 -0.003 0.005 -4.289 0.002 -0.008 8.397 -0.004
-0.003 -0.005 -0.003 0.002 -4.287 0.004 -0.004 8.393
0.004 0.006 8.418 -0.008 0.004 -18.606 0.013 -0.004
0.007 0.009 -0.008 8.397 -0.004 0.013 -18.573 0.011
0.011 0.015 0.004 -0.004 8.393 -0.004 0.011 -18.564
total augmentation occupancy for first ion, spin component: 1
9.127 -4.359 -0.449 -0.027 -0.317 -0.105 -0.003 -0.070
-4.359 2.233 0.284 0.049 0.242 0.067 0.002 0.046
-0.449 0.284 1.881 -0.204 0.250 0.203 -0.040 0.035
-0.027 0.049 -0.204 1.399 0.205 -0.040 0.119 0.027
-0.317 0.242 0.250 0.205 1.532 0.035 0.027 0.131
-0.105 0.067 0.203 -0.040 0.035 0.026 -0.007 0.006
-0.003 0.002 -0.040 0.119 0.027 -0.007 0.011 0.003
-0.070 0.046 0.035 0.027 0.131 0.006 0.003 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 904.81754 904.81754 904.81754
Ewald -3852.65265 -27.52604 -3000.31793 -190.80976 2219.96816 1113.11530
Hartree 5956.98542 9569.71166 6494.45371 -323.92539 1129.43601 207.12643
E(xc) -2772.81174 -2774.82228 -2772.42209 1.05285 5.72612 4.86173
Local -10742.82000-18275.81750-12189.37000 543.10186 -3279.52731 -1240.29235
n-local -1260.16406 -1258.86658 -1258.39013 -8.26646 -0.01697 -5.04467
augment 137.02472 139.35973 140.75184 -0.40370 2.32589 0.17836
Kinetic 11610.80788 11709.01524 11663.37151 -19.31533 -79.22183 -75.66412
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.8128905 -14.1282261 -17.1055439 1.4340808 -1.3099296 4.2806840
in kB -12.3927801 -9.3068101 -11.2680847 0.9446846 -0.8629014 2.8198524
external PRESSURE = -10.9892250 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2432.19
direct lattice vectors reciprocal lattice vectors
13.470739210 0.000000000 0.000000000 0.074234976 0.000000000 0.000000000
0.000000000 13.470739210 0.000000000 0.000000000 0.074234976 0.000000000
0.000000000 0.000000000 13.403385510 0.000000000 0.000000000 0.074608016
length of vectors
13.470739210 13.470739210 13.403385510 0.074234976 0.074234976 0.074608016
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.959E+01 0.620E+01 0.600E+02 -.107E-12 -.105E-11 0.725E-12 -.961E+01 -.625E+01 -.600E+02 0.270E-01 0.303E-01 0.597E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
12.58568 5.96663 11.83039 0.005745 -0.006912 0.007552
0.28650 6.66289 12.42041 0.005641 -0.001495 0.011547
0.37771 7.93260 11.83262 0.003575 -0.005947 0.004861
12.76753 8.04568 10.80291 0.006928 0.008251 0.002351
1.30722 8.87468 12.25704 0.000268 -0.001908 0.001199
2.12461 8.46254 13.30254 -0.000828 -0.000148 0.001543
2.04678 7.18353 0.46974 -0.001903 0.002985 -0.008053
1.13120 6.23255 0.03516 0.000128 -0.000925 0.009968
2.90196 7.15835 1.68350 -0.006185 -0.002138 0.005997
3.02748 9.29455 0.72961 -0.002532 -0.000119 0.004205
3.66387 9.06314 3.09860 -0.000241 0.002964 0.003938
4.60325 10.08270 3.23914 -0.000272 -0.005919 -0.005359
4.68446 10.80195 4.43273 -0.001067 -0.006614 -0.006054
3.82085 10.47994 5.47769 0.004964 0.006307 -0.010900
2.88289 9.44853 5.34341 0.007993 0.007210 0.001111
2.80453 8.74067 4.15839 0.004768 0.009394 0.006971
4.46939 12.28052 6.99596 0.007341 0.011078 -0.007582
5.85793 12.37611 7.02935 0.019266 -0.003381 0.007968
6.44360 0.03248 7.60381 0.005929 -0.004066 -0.001883
5.63674 1.04445 8.12560 0.000179 0.000012 0.000547
4.24394 0.95490 8.04980 -0.009487 0.005651 -0.000543
3.66566 13.30583 7.48079 0.001130 -0.004781 0.007366
7.18430 2.07204 9.82532 0.002562 0.003503 0.009915
7.30262 3.44480 10.38971 -0.001612 -0.005882 -0.006284
6.35087 4.25774 9.76638 -0.001692 -0.009809 -0.003579
5.67162 3.45755 8.72556 0.001777 0.015445 0.007692
6.14492 5.59004 10.10983 0.000837 -0.002048 -0.003443
7.01111 6.07611 11.08020 0.005148 0.001634 0.004637
7.98510 5.27170 11.67778 0.000698 0.001053 0.005319
8.15483 3.92500 11.37792 -0.003900 -0.002617 0.000061
8.83815 6.13045 12.52626 0.003672 0.006350 -0.003849
7.20436 7.47179 11.55547 0.003270 0.001970 0.002531
9.27354 8.58388 12.47942 -0.001479 -0.002874 -0.000637
10.27656 8.53360 0.04959 0.000489 0.006621 -0.003130
11.27383 9.49887 0.06194 0.003055 -0.006378 0.001034
11.25178 10.53761 12.53849 -0.002048 0.003819 0.005089
10.21893 10.63145 11.60612 0.009801 0.000122 -0.003204
9.23104 9.65290 11.57012 0.009583 -0.001648 0.002771
12.61310 11.97511 0.37676 -0.001458 -0.005365 0.005710
0.48166 12.09584 0.75550 -0.004394 0.004367 -0.001749
0.79947 12.48875 2.06140 0.001942 0.000207 0.005696
13.23905 12.79189 2.95119 0.002100 -0.006385 -0.012966
11.90559 12.77629 2.51893 0.004479 0.000510 0.003227
11.58756 12.35441 1.24488 0.007591 0.003118 -0.000573
12.57713 12.31252 5.24190 -0.003831 -0.000412 -0.002964
12.62345 13.03300 6.51925 0.009718 -0.000765 -0.006640
0.21083 0.47794 6.45691 -0.006315 -0.003780 -0.003977
0.70251 0.52376 5.03555 -0.002276 0.001148 0.002776
0.62782 1.16968 7.59075 0.005425 -0.000556 -0.003810
13.32330 0.97198 8.73649 -0.000955 -0.008242 -0.003295
12.15577 0.21386 8.70758 0.001626 0.005711 0.002568
11.79289 12.89951 7.61993 0.002783 0.000165 -0.002484
11.45656 0.32314 9.99923 0.000393 -0.001271 0.002095
0.05088 1.49793 10.15112 -0.003693 0.009265 0.001360
11.92469 1.47460 12.16364 -0.001784 0.004251 0.002918
10.57502 1.48251 12.56253 0.001439 0.001669 -0.008951
10.21089 1.92338 0.42981 0.005275 -0.000974 0.001222
11.18242 2.38966 1.31669 -0.001045 0.004000 0.003620
12.52771 2.35683 0.94318 -0.006840 -0.001928 0.001431
12.90033 1.89019 13.08918 -0.002971 0.003267 0.003719
9.78208 3.38713 3.06490 0.005004 -0.004311 -0.000098
8.84204 4.02771 2.25145 -0.014335 0.009356 -0.018301
7.76809 4.70982 2.82882 -0.003514 -0.001267 0.001116
7.62373 4.75608 4.21317 -0.001888 0.001670 0.012245
8.56174 4.10228 5.02494 0.000240 -0.003138 0.003776
9.62986 3.41730 4.45900 0.007507 -0.003726 0.013759
5.38044 5.38317 5.36318 0.000532 0.007028 -0.001775
5.10494 6.52382 6.31094 -0.003555 -0.003139 -0.002464
6.21499 7.37700 6.30310 0.003108 -0.000711 -0.001576
7.15999 6.88880 5.27708 -0.000511 0.003266 -0.003606
6.36485 8.45342 7.17354 -0.000350 0.000696 -0.002281
5.29796 8.65781 8.03575 -0.004295 0.000198 0.005184
4.14326 7.87371 7.99520 -0.003196 0.005761 0.002955
4.01356 6.77479 7.14319 -0.000063 -0.003651 -0.006493
3.14440 8.49458 8.91044 -0.001282 -0.002141 -0.003169
5.10271 9.75478 9.01263 0.001532 -0.001755 -0.004976
3.04438 10.78437 9.98289 0.003843 0.000977 0.002203
1.68380 10.94609 9.70044 -0.006032 0.002296 -0.004085
1.02011 12.11942 10.04681 -0.006012 -0.000953 -0.001563
1.72718 13.19428 10.59281 -0.002146 -0.001653 -0.002297
3.05260 12.99039 10.99023 0.001369 0.000280 0.002867
3.70399 11.78886 10.71227 0.002891 0.002355 0.003072
1.50133 3.64536 9.98545 0.012209 -0.005420 0.006964
0.10133 3.07212 10.15431 -0.004140 -0.005371 0.004680
12.56994 3.59438 9.17155 0.003411 0.005073 -0.007996
12.96195 4.29483 8.08193 0.016710 0.003781 -0.002007
0.89946 4.50953 7.78873 -0.016409 -0.007121 0.006650
1.86112 4.16959 8.67706 0.010528 0.004076 -0.017070
11.06756 5.84992 7.87948 -0.001655 0.008975 0.005713
10.85921 6.98114 6.97186 -0.006248 -0.003155 -0.000644
11.50186 6.70296 5.75654 0.000426 -0.001320 0.003896
12.28886 5.45716 5.93468 -0.001207 -0.006176 0.004840
11.37760 7.53671 4.64822 -0.001442 0.001783 0.004714
10.62392 8.68388 4.87470 0.002675 -0.003597 -0.011507
10.10227 9.00779 6.12922 0.005960 -0.000485 0.005457
10.17804 8.16270 7.22366 0.000985 -0.001088 -0.004614
9.33088 10.26018 6.01565 0.000769 -0.010345 0.001781
10.09808 9.67933 3.90492 -0.001028 -0.003865 -0.000877
8.61652 11.70535 4.14182 0.002637 0.006107 -0.003501
7.81563 11.59449 3.00166 -0.004185 0.002665 -0.003360
7.02497 12.66850 2.59244 -0.009476 -0.007493 -0.013461
7.03958 0.38641 3.33664 -0.001368 -0.001913 -0.010604
7.88229 0.50846 4.44684 -0.012711 0.018317 0.002341
8.67151 12.91533 4.84467 0.002722 0.009110 0.002170
5.59015 1.74339 1.94198 0.013479 -0.018684 -0.004973
4.40515 2.47519 2.05474 0.013882 0.000430 -0.002939
3.75130 2.87662 0.89293 0.003028 -0.002150 -0.007651
4.25975 2.54173 13.03748 -0.003439 0.000997 0.011332
5.44220 1.80694 12.94989 -0.020200 0.007942 -0.007708
6.12754 1.41424 0.69527 -0.011248 0.015769 0.003667
12.04753 6.85566 10.91019 0.000205 -0.008198 0.003382
3.40912 8.47586 1.82844 -0.000206 -0.007788 0.002778
6.20016 2.15696 8.80600 -0.002223 0.000255 0.003315
8.40577 7.46685 12.30866 -0.004334 0.002224 -0.003239
13.41753 13.00350 4.34947 0.003757 0.007610 0.003712
12.28280 1.06080 10.84691 0.006657 0.004573 0.001371
6.69263 5.63689 4.85693 -0.004265 -0.013696 -0.007682
3.74720 9.65892 9.45199 -0.004591 -0.000553 -0.001109
12.03743 5.02040 7.28041 0.005120 -0.011320 -0.006998
9.31051 10.58515 4.65616 -0.010277 0.005481 0.001546
3.78160 11.11119 6.69536 -0.007263 -0.003675 0.010590
12.15701 4.84769 12.08245 -0.004104 -0.006495 0.000943
12.52985 8.94501 10.00906 -0.001684 0.003306 -0.007014
3.09883 6.23420 2.45758 -0.000603 0.005559 0.004663
3.34002 10.46518 0.58058 0.001867 -0.000745 -0.004620
12.28446 11.47851 12.52475 -0.002064 -0.002430 0.000481
7.75670 1.05574 10.17875 -0.003269 0.002157 0.007363
4.82270 3.83231 7.92784 0.005163 -0.002561 0.000136
9.75546 5.77437 13.24843 0.000410 0.002302 -0.000165
6.49316 8.44139 11.33831 0.007774 -0.000863 -0.006093
10.93166 2.76726 2.62857 -0.001488 -0.001606 -0.008776
11.96716 11.27967 5.00008 -0.001180 -0.002999 0.003228
1.53603 1.25683 4.53540 0.000513 -0.004382 0.001417
10.34375 13.33610 10.24513 -0.007472 -0.002259 -0.004713
2.27192 3.72962 10.94846 -0.007343 -0.002320 -0.013509
1.23378 1.01573 10.79197 0.001449 -0.005867 -0.001654
4.68070 4.43512 5.07376 0.007651 0.003968 0.002358
8.15824 7.44643 4.84173 -0.001568 0.000376 -0.000440
2.00587 8.09428 9.12369 -0.000738 -0.003136 -0.002546
5.91355 10.59761 9.34895 0.002010 0.002356 -0.004528
6.22251 1.46532 3.14096 0.007398 0.000606 0.009549
10.51551 5.63701 8.95778 -0.001580 -0.000238 0.000233
13.03621 4.89718 5.15210 -0.003571 0.002985 -0.003447
8.77657 10.87290 6.92525 0.002184 -0.001178 -0.003875
10.24363 9.71123 2.69786 -0.001434 -0.000286 0.001937
1.34978 9.87919 11.84214 0.002662 -0.004317 0.001255
1.03421 5.25053 0.49878 -0.004307 0.000269 0.000628
5.24719 10.34188 2.40118 -0.002578 -0.000179 0.007481
5.39872 11.61708 4.52805 0.008461 0.008604 0.002003
2.19807 9.24264 6.16609 -0.011990 -0.001838 0.006351
2.05786 7.95575 4.04238 -0.007676 -0.002106 -0.001570
6.49889 11.56711 6.68564 -0.005703 0.007963 0.003473
7.52732 0.08490 7.69482 -0.001709 -0.001471 0.001188
3.62277 1.74008 8.47449 0.001941 -0.001314 0.003156
2.58792 13.16521 7.47280 0.004384 0.004905 0.003692
5.38912 6.20724 9.62742 -0.004413 0.008264 -0.006049
8.92825 3.31714 11.84751 0.000917 0.002536 0.006067
10.29160 7.73706 0.78522 -0.001211 0.003002 0.002400
12.04748 9.46180 0.82712 0.001840 0.003219 0.002747
10.18029 11.46881 10.91268 0.004551 0.003001 -0.007484
8.43006 9.73359 10.83628 0.000441 0.001656 -0.006360
1.27827 11.83247 0.06043 0.010777 -0.002557 -0.001411
1.84098 12.51494 2.38341 -0.000796 -0.001689 -0.000655
11.10841 13.07066 3.20107 -0.000215 0.000662 -0.000782
10.54878 12.29081 0.92498 -0.002072 0.002080 -0.000635
1.49569 1.82637 7.56146 0.001582 -0.002402 0.001998
10.92836 12.23405 7.65034 -0.002735 0.000329 0.000153
9.80839 1.10973 11.88565 0.000801 0.003688 0.000584
9.16414 1.87915 0.72805 -0.011011 0.000337 -0.002092
13.28584 2.67243 1.66167 0.004196 0.001995 -0.001172
0.48775 1.85094 12.83466 -0.004282 0.001160 0.000384
8.98402 4.06260 1.17488 -0.000741 -0.002652 0.000215
7.05685 5.24193 2.19552 -0.001927 -0.000144 -0.005294
8.46087 4.15486 6.11174 -0.001189 0.001342 -0.010196
10.37475 2.91768 5.08070 -0.006704 0.001371 -0.002274
7.23973 9.10276 7.18291 0.005729 0.005369 -0.000534
3.11646 6.16002 7.12467 -0.001927 -0.002579 0.000546
1.10724 10.14780 9.24005 -0.001698 -0.001920 -0.002332
13.42300 12.14980 9.87915 0.001874 -0.000966 -0.000385
3.58210 0.31957 11.50863 -0.000396 -0.006172 -0.000346
4.74032 11.66239 11.01374 -0.006069 -0.002939 -0.003771
13.24884 3.37262 11.16620 0.001976 -0.001363 0.002830
11.51454 3.43207 9.38496 0.000199 0.000839 0.005663
1.16684 4.97489 6.83975 -0.001258 -0.003810 -0.005436
2.91393 4.37664 8.48727 -0.007081 -0.004994 -0.003567
11.80911 7.29335 3.67674 -0.002439 0.002471 -0.000071
9.72879 8.40139 8.18792 0.000080 -0.002439 0.002149
7.78673 10.65456 2.45107 -0.001822 0.001287 -0.002687
6.36450 12.55436 1.73360 0.012660 0.005971 0.014835
7.87352 1.44626 4.99894 0.005946 -0.012842 -0.002563
9.30590 13.00755 5.72367 0.005489 -0.003679 0.009250
4.03109 2.73405 3.04610 -0.002990 0.005044 0.003046
2.83568 3.46364 0.97583 -0.010863 0.006439 0.000844
5.84787 1.51978 11.97968 -0.001944 -0.006224 0.003382
7.06292 0.86294 0.61140 0.002411 -0.003850 0.003004
11.26539 6.60026 10.29969 -0.016340 -0.007466 -0.010617
3.73002 2.85836 12.14085 0.004045 -0.004095 0.009972
-----------------------------------------------------------------------------------
total drift: 0.012855 -0.019533 0.019182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1428.4464796728 eV
energy without entropy= -1428.4931146120 energy(sigma->0) = -1428.46202465
d Force = 0.3076150E-03[ 0.245E-03, 0.370E-03] d Energy = 0.3330394E-03-0.254E-04
d Force =-0.1696116E+00[-0.170E+00,-0.170E+00] d Ewald =-0.1696118E+00 0.141E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000333 1 .order -0.000308 -0.000370 -0.000245
(g-gl).g = 0.169E-02 g.g = 0.199E-02 gl.gl = 0.199E-02
g(Force) = 0.199E-02 g(Stress)= 0.000E+00 ortho =-0.144E-03
gamma = 0.85033
trial = 0.19803
opt step = 0.58524 (harmonic = 0.58524) maximal distance =0.00225304
next E = -1428.446694 (d E = -0.00055)
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.6 %
volume of typ 2: 0.7 %
volume of typ 3: 1.7 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.697 1.454 0.093 2.244
2 0.700 1.507 0.037 2.244
3 0.700 1.498 0.037 2.235
4 0.696 1.443 0.092 2.231
5 0.699 1.492 0.033 2.223
6 0.699 1.507 0.038 2.245
7 0.699 1.506 0.037 2.243
8 0.696 1.489 0.033 2.218
9 0.698 1.443 0.091 2.231
10 0.699 1.441 0.090 2.230
11 0.682 1.489 0.047 2.218
12 0.696 1.494 0.033 2.223
13 0.692 1.510 0.032 2.234
14 0.689 1.455 0.057 2.201
15 0.695 1.510 0.032 2.238
16 0.696 1.499 0.033 2.229
17 0.688 1.459 0.055 2.202
18 0.696 1.504 0.032 2.232
19 0.695 1.494 0.032 2.222
20 0.683 1.489 0.047 2.219
21 0.697 1.502 0.033 2.233
22 0.699 1.513 0.033 2.246
23 0.698 1.445 0.091 2.233
24 0.700 1.505 0.038 2.243
25 0.700 1.511 0.038 2.249
26 0.698 1.451 0.092 2.241
27 0.696 1.493 0.033 2.222
28 0.700 1.508 0.038 2.246
29 0.701 1.511 0.038 2.250
30 0.697 1.491 0.033 2.221
31 0.698 1.448 0.091 2.237
32 0.696 1.443 0.090 2.230
33 0.683 1.481 0.046 2.209
34 0.697 1.503 0.033 2.232
35 0.697 1.509 0.033 2.240
36 0.689 1.453 0.054 2.197
37 0.698 1.507 0.032 2.236
38 0.694 1.496 0.032 2.223
39 0.689 1.451 0.055 2.195
40 0.694 1.500 0.031 2.225
41 0.694 1.489 0.032 2.215
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 2.243
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 0.695 1.492 0.033 2.219
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 1.459 0.093 2.248
54 0.657 1.365 0.059 2.081
55 0.680 1.472 0.045 2.197
56 0.695 1.497 0.032 2.223
57 0.693 1.507 0.032 2.232
58 0.686 1.452 0.054 2.192
59 0.695 1.501 0.032 2.228
60 0.694 1.494 0.032 2.220
61 0.686 1.447 0.055 2.189
62 0.693 1.506 0.031 2.230
63 0.697 1.488 0.033 2.218
64 0.680 1.483 0.046 2.209
65 0.696 1.492 0.033 2.221
66 0.694 1.504 0.032 2.230
67 0.695 1.432 0.090 2.217
68 0.697 1.493 0.036 2.226
69 0.700 1.509 0.038 2.247
70 0.700 1.452 0.092 2.245
71 0.697 1.495 0.033 2.224
72 0.702 1.512 0.038 2.252
73 0.698 1.506 0.037 2.241
74 0.695 1.484 0.033 2.211
75 0.695 1.437 0.089 2.222
76 0.697 1.444 0.091 2.232
77 0.681 1.478 0.045 2.205
78 0.697 1.503 0.033 2.232
79 0.695 1.511 0.033 2.238
80 0.685 1.445 0.053 2.183
81 0.695 1.502 0.032 2.228
82 0.695 1.490 0.032 2.217
83 0.703 1.435 0.076 2.214
84 0.674 1.494 0.031 2.200
85 0.696 1.478 0.031 2.205
86 0.683 1.483 0.047 2.213
87 0.702 1.480 0.033 2.215
88 0.704 1.502 0.031 2.238
89 0.700 1.444 0.090 2.234
90 0.700 1.518 0.038 2.257
91 0.698 1.505 0.037 2.240
92 0.698 1.435 0.090 2.223
93 0.695 1.487 0.033 2.214
94 0.701 1.502 0.037 2.240
95 0.703 1.513 0.038 2.254
96 0.697 1.496 0.033 2.226
97 0.698 1.450 0.091 2.240
98 0.699 1.443 0.092 2.234
99 0.682 1.493 0.047 2.222
100 0.695 1.493 0.033 2.221
101 0.692 1.505 0.032 2.228
102 0.687 1.454 0.057 2.199
103 0.697 1.510 0.032 2.240
104 0.697 1.501 0.033 2.231
105 0.688 1.453 0.055 2.195
106 0.697 1.502 0.032 2.230
107 0.696 1.487 0.033 2.216
108 0.696 1.498 0.033 2.227
109 0.695 1.492 0.033 2.221
110 0.693 1.508 0.032 2.233
111 0.973 2.267 0.027 3.268
112 0.967 2.229 0.032 3.228
113 0.966 2.236 0.032 3.235
114 0.965 2.226 0.031 3.222
115 0.966 2.232 0.032 3.230
116 0.961 2.218 0.030 3.209
117 0.965 2.233 0.032 3.229
118 0.964 2.220 0.031 3.214
119 0.966 2.228 0.031 3.225
120 0.966 2.244 0.033 3.243
121 1.244 2.932 0.022 4.198
122 1.277 2.880 0.023 4.181
123 1.276 2.877 0.023 4.176
124 1.279 2.871 0.024 4.174
125 1.278 2.875 0.024 4.177
126 1.248 2.911 0.021 4.181
127 1.282 2.869 0.025 4.175
128 1.278 2.883 0.024 4.184
129 1.280 2.877 0.024 4.181
130 1.279 2.874 0.024 4.176
131 1.245 2.922 0.021 4.188
132 1.276 2.887 0.023 4.186
133 1.280 2.869 0.024 4.173
134 1.277 2.885 0.023 4.185
135 1.278 2.867 0.022 4.167
136 1.251 2.902 0.019 4.172
137 1.281 2.870 0.025 4.176
138 1.276 2.885 0.023 4.185
139 1.276 2.879 0.023 4.179
140 1.281 2.875 0.024 4.180
141 1.247 2.926 0.022 4.196
142 1.274 2.888 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 0.165
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 0.167
151 0.165 0.002 0.000 0.167
152 0.164 0.002 0.000 0.166
153 0.164 0.002 0.000 0.166
154 0.166 0.002 0.000 0.168
155 0.165 0.002 0.000 0.167
156 0.163 0.002 0.000 0.165
157 0.161 0.002 0.000 0.164
158 0.165 0.002 0.000 0.167
159 0.165 0.002 0.000 0.167
160 0.162 0.002 0.000 0.164
161 0.163 0.002 0.000 0.166
162 0.163 0.002 0.000 0.165
163 0.163 0.002 0.000 0.166
164 0.165 0.002 0.000 0.168
165 0.164 0.002 0.000 0.166
166 0.163 0.002 0.000 0.166
167 0.161 0.002 0.000 0.163
168 0.162 0.002 0.000 0.165
169 0.165 0.002 0.000 0.167
170 0.163 0.002 0.000 0.166
171 0.164 0.002 0.000 0.166
172 0.164 0.002 0.000 0.166
173 0.164 0.002 0.000 0.167
174 0.165 0.002 0.000 0.167
175 0.164 0.002 0.000 0.166
176 0.162 0.002 0.000 0.164
177 0.164 0.002 0.000 0.166
178 0.163 0.002 0.000 0.166
179 0.167 0.002 0.000 0.169
180 0.163 0.002 0.000 0.166
181 0.164 0.002 0.000 0.166
182 0.159 0.002 0.000 0.161
183 0.163 0.002 0.000 0.166
184 0.164 0.002 0.000 0.166
185 0.161 0.002 0.000 0.164
186 0.162 0.002 0.000 0.164
187 0.162 0.002 0.000 0.164
188 0.164 0.002 0.000 0.166
189 0.164 0.002 0.000 0.166
190 0.164 0.002 0.000 0.166
191 0.165 0.002 0.000 0.168
192 0.162 0.002 0.000 0.164
193 0.166 0.002 0.000 0.168
194 0.166 0.002 0.000 0.169
195 0.165 0.002 0.000 0.168
196 0.153 0.004 0.000 0.157
197 0.164 0.002 0.000 0.166
--------------------------------------------------
tot 126.36 257.81 6.08 390.25
total amount of memory used by VASP MPI-rank0 688517. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25841. kBytes
fftplans : 94700. kBytes
grid : 213561. kBytes
one-center: 605. kBytes
wavefun : 323810. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7311.726
User time (sec): 7300.475
System time (sec): 11.251
Elapsed time (sec): 7310.710
Maximum memory used (kb): 1568588.
Average memory used (kb): N/A
Minor page faults: 1794353
Major page faults: 0
Voluntary context switches: 72834