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 2025.10.12 23:08:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = 2
NSW = 2000
ISIF = 3
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 0.32 0.73 0.75 0.72
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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
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 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 F 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
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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06
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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-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 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-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 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06
0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06
1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06
1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
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 0.077 0.048 0.952- 111 1.08 5 1.42 4 1.44
2 0.928 0.025 0.761- 112 1.08 7 1.44 3 1.45
3 0.953 0.949 0.828- 113 1.11 2 1.45 8 1.54 4 1.61
4 0.023 0.965 0.921- 114 1.10 1 1.44 6 1.51 3 1.61
5 0.066 0.067 0.052- 171 1.24 1 1.42 196 1.43
6 0.974 0.934 0.011- 172 1.22 196 1.39 4 1.51
7 0.958 0.002 0.666- 173 1.24 197 1.43 2 1.44
8 0.995 0.872 0.765- 174 1.23 197 1.37 3 1.54
9 0.966 0.992 0.175- 10 1.39 196 1.39 12 1.40
10 0.946 0.078 0.217- 115 1.09 9 1.39 11 1.39
11 0.888 0.082 0.295- 10 1.39 14 1.41 21 1.51
12 0.935 0.905 0.215- 116 1.09 13 1.38 9 1.40
13 0.874 0.908 0.289- 117 1.08 12 1.38 14 1.39
14 0.847 0.995 0.325- 175 1.38 13 1.39 11 1.41
15 0.714 0.050 0.398- 175 1.36 18 1.38 16 1.42
16 0.710 0.101 0.486- 22 1.38 17 1.41 15 1.42
17 0.648 0.175 0.497- 118 1.10 20 1.38 16 1.41
18 0.652 0.070 0.321- 119 1.09 15 1.38 19 1.39
19 0.589 0.142 0.333- 120 1.09 18 1.39 20 1.41
20 0.588 0.195 0.419- 121 1.09 17 1.38 19 1.41
21 0.878 0.181 0.334- 207 1.36 208 1.36 206 1.38 11 1.51
22 0.767 0.075 0.565- 211 1.29 209 1.30 16 1.38
23 0.846 0.471 0.091- 27 1.45 26 1.48 24 1.55
24 0.856 0.574 0.130- 124 1.10 29 1.52 25 1.54 23 1.55
25 0.922 0.596 0.047- 125 1.10 30 1.49 26 1.53 24 1.54
26 0.897 0.498 0.004- 126 1.10 23 1.48 25 1.53 28 1.55
27 0.771 0.404 0.064- 176 1.23 198 1.44 23 1.45
28 0.818 0.496 0.925- 177 1.25 198 1.51 218 1.54 26 1.55
29 0.914 0.583 0.224- 178 1.23 199 1.39 24 1.52
30 0.016 0.591 0.096- 179 1.22 199 1.41 25 1.49
31 0.679 0.394 0.903- 198 1.34 34 1.43 32 1.49
32 0.597 0.343 0.940- 127 1.10 31 1.49 33 1.52 67 1.53
33 0.546 0.281 0.864- 43 1.34 36 1.46 32 1.52
34 0.673 0.420 0.803- 128 1.09 35 1.37 31 1.43
35 0.608 0.383 0.737- 129 1.09 34 1.37 36 1.43
36 0.537 0.318 0.765- 180 1.33 35 1.43 33 1.46
37 0.385 0.269 0.687- 40 1.39 180 1.40 38 1.41
38 0.349 0.217 0.607- 39 1.39 37 1.41 44 1.49
39 0.254 0.218 0.583- 130 1.09 42 1.38 38 1.39
40 0.324 0.306 0.750- 131 1.07 41 1.39 37 1.39
41 0.230 0.306 0.724- 132 1.08 40 1.39 42 1.39
42 0.194 0.268 0.638- 133 1.09 39 1.38 41 1.39
43 0.515 0.194 0.889- 213 1.32 214 1.33 33 1.34
44 0.401 0.143 0.556- 217 1.34 216 1.38 215 1.38 38 1.49
45 0.756 0.841 0.732- 135 1.10 49 1.50 48 1.54 46 1.60
46 0.667 0.854 0.794- 136 1.10 51 1.52 47 1.53 45 1.60
47 0.611 0.857 0.697- 137 1.09 52 1.51 48 1.52 46 1.53
48 0.693 0.828 0.640- 138 1.09 50 1.49 47 1.52 45 1.54
49 0.803 0.748 0.746- 181 1.21 200 1.46 45 1.50
50 0.695 0.724 0.616- 182 1.22 200 1.40 48 1.49
51 0.659 0.953 0.835- 183 1.22 201 1.39 46 1.52
52 0.603 0.963 0.678- 184 1.22 201 1.37 47 1.51
53 0.806 0.597 0.647- 54 1.38 200 1.40 56 1.41
54 0.894 0.576 0.684- 139 1.08 53 1.38 55 1.42
55 0.921 0.481 0.704- 54 1.42 65 1.43 58 1.46
56 0.755 0.524 0.598- 140 1.09 57 1.39 53 1.41
57 0.784 0.431 0.609- 141 1.09 56 1.39 58 1.40
58 0.854 0.406 0.677- 185 1.37 57 1.40 55 1.46
59 0.841 0.268 0.794- 60 1.38 62 1.39 185 1.40
60 0.925 0.243 0.837- 59 1.38 61 1.40 66 1.49
61 0.927 0.201 0.929- 142 1.08 64 1.39 60 1.40
62 0.760 0.233 0.831- 143 1.08 59 1.39 63 1.40
63 0.761 0.179 0.917- 144 1.11 64 1.39 62 1.40
64 0.845 0.168 0.969- 145 1.08 63 1.39 61 1.39
65 0.006 0.493 0.758- 220 1.30 219 1.32 55 1.43
66 0.007 0.242 0.775- 222 1.35 223 1.37 221 1.38 60 1.49
67 0.555 0.441 0.954- 71 1.41 70 1.51 32 1.53
68 0.481 0.427 0.119- 148 1.08 73 1.40 69 1.50
69 0.549 0.509 0.122- 149 1.10 68 1.50 74 1.50 70 1.56
70 0.584 0.525 0.017- 150 1.11 67 1.51 72 1.56 69 1.56
71 0.498 0.477 0.877- 186 1.24 202 1.41 67 1.41
72 0.535 0.610 0.964- 187 1.22 202 1.40 70 1.56
73 0.516 0.349 0.172- 188 1.23 68 1.40 203 1.52
74 0.622 0.475 0.194- 203 1.30 189 1.31 69 1.50
75 0.465 0.627 0.791- 78 1.40 76 1.40 202 1.42
76 0.452 0.579 0.703- 151 1.08 77 1.39 75 1.40
77 0.413 0.621 0.620- 76 1.39 80 1.40 87 1.52
78 0.447 0.725 0.791- 152 1.09 79 1.40 75 1.40
79 0.413 0.769 0.706- 153 1.09 78 1.40 80 1.40
80 0.392 0.717 0.621- 190 1.37 77 1.40 79 1.40
81 0.275 0.730 0.495- 190 1.38 84 1.39 82 1.40
82 0.264 0.748 0.396- 83 1.40 81 1.40 88 1.50
83 0.179 0.726 0.348- 154 1.09 82 1.40 86 1.40
84 0.204 0.687 0.546- 155 1.08 85 1.39 81 1.39
85 0.121 0.660 0.497- 156 1.09 84 1.39 86 1.39
86 0.108 0.681 0.399- 157 1.09 85 1.39 83 1.40
87 0.397 0.549 0.539- 226 1.35 225 1.37 224 1.38 77 1.52
88 0.340 0.796 0.342- 228 1.35 227 1.37 229 1.38 82 1.50
89 0.213 0.397 0.180- 159 1.10 93 1.50 92 1.53 90 1.55
90 0.300 0.345 0.220- 160 1.10 95 1.51 91 1.54 89 1.55
91 0.293 0.279 0.132- 161 1.09 96 1.51 90 1.54 92 1.57
92 0.202 0.329 0.095- 162 1.09 94 1.51 89 1.53 91 1.57
93 0.243 0.492 0.139- 191 1.21 204 1.43 89 1.50
94 0.215 0.391 0.006- 192 1.21 204 1.44 92 1.51
95 0.296 0.282 0.309- 193 1.20 205 1.40 90 1.51
96 0.289 0.179 0.173- 194 1.21 205 1.41 91 1.51
97 0.259 0.564 0.973- 98 1.39 100 1.41 204 1.44
98 0.252 0.655 0.012- 163 1.08 97 1.39 99 1.40
99 0.238 0.737 0.955- 98 1.40 102 1.41 109 1.49
100 0.262 0.557 0.872- 164 1.09 101 1.39 97 1.41
101 0.253 0.640 0.817- 165 1.09 100 1.39 102 1.39
102 0.241 0.730 0.854- 101 1.39 195 1.40 99 1.41
103 0.251 0.890 0.776- 195 1.38 106 1.39 104 1.43
104 0.211 0.953 0.705- 105 1.39 103 1.43 110 1.52
105 0.210 0.049 0.731- 166 1.08 104 1.39 108 1.39
106 0.314 0.927 0.846- 167 1.09 103 1.39 107 1.39
107 0.317 0.024 0.866- 168 1.09 108 1.39 106 1.39
108 0.259 0.084 0.812- 169 1.08 107 1.39 105 1.39
109 0.215 0.820 0.016- 230 1.33 232 1.35 231 1.42 99 1.49
110 0.188 0.931 0.599- 233 1.35 234 1.36 235 1.38 104 1.52
111 0.132 0.084 0.913- 1 1.08
112 0.897 0.090 0.781- 2 1.08
113 0.894 0.913 0.865- 3 1.11
114 0.072 0.909 0.906- 4 1.10
115 0.977 0.143 0.188- 10 1.09
116 0.953 0.838 0.183- 12 1.09
117 0.842 0.843 0.316- 13 1.08
118 0.641 0.203 0.571- 17 1.10
119 0.653 0.029 0.255- 18 1.09
120 0.539 0.158 0.274- 19 1.09
121 0.535 0.247 0.427- 20 1.09
122 0.017 0.874 0.618- 197 1.02
123 0.741 0.505 0.263- 189 0.98
124 0.792 0.615 0.130- 24 1.10
125 0.912 0.659 0.000- 25 1.10
126 0.954 0.454 0.980- 26 1.10
127 0.613 0.302 0.007- 32 1.10
128 0.726 0.470 0.777- 34 1.09
129 0.609 0.404 0.661- 35 1.09
130 0.227 0.172 0.524- 39 1.09
131 0.346 0.335 0.819- 40 1.07
132 0.185 0.334 0.777- 41 1.08
133 0.121 0.270 0.617- 42 1.09
134 0.061 0.595 0.246- 199 1.02
135 0.807 0.901 0.736- 45 1.10
136 0.652 0.798 0.848- 46 1.10
137 0.546 0.818 0.682- 47 1.09
138 0.701 0.870 0.574- 48 1.09
139 0.936 0.634 0.715- 54 1.08
140 0.690 0.538 0.559- 56 1.09
141 0.743 0.371 0.579- 57 1.09
142 0.994 0.186 0.964- 61 1.08
143 0.695 0.237 0.789- 62 1.08
144 0.698 0.145 0.945- 63 1.11
145 0.847 0.132 0.039- 64 1.08
146 0.623 0.091 0.752- 201 1.12
147 0.437 0.352 0.986- 212 0.97
148 0.410 0.436 0.095- 68 1.08
149 0.524 0.578 0.146- 69 1.10
150 0.658 0.547 0.016- 70 1.11
151 0.467 0.504 0.695- 76 1.08
152 0.460 0.765 0.858- 78 1.09
153 0.399 0.845 0.706- 79 1.09
154 0.167 0.748 0.272- 83 1.09
155 0.208 0.686 0.625- 84 1.08
156 0.064 0.632 0.538- 85 1.09
157 0.040 0.668 0.365- 86 1.09
158 0.654 0.343 0.252- 203 1.02
159 0.155 0.406 0.229- 89 1.10
160 0.362 0.393 0.229- 90 1.10
161 0.350 0.282 0.083- 91 1.09
162 0.141 0.282 0.088- 92 1.09
163 0.248 0.657 0.090- 98 1.08
164 0.272 0.491 0.832- 100 1.09
165 0.256 0.637 0.738- 101 1.09
166 0.172 0.097 0.683- 105 1.08
167 0.350 0.876 0.894- 106 1.09
168 0.360 0.049 0.928- 107 1.09
169 0.255 0.158 0.832- 108 1.08
170 0.296 0.131 0.320- 205 1.02
171 0.097 0.133 0.103- 5 1.24
172 0.914 0.872 0.016- 6 1.22
173 0.962 0.048 0.590- 7 1.24
174 0.034 0.799 0.792- 8 1.23
175 0.781 0.984 0.393- 15 1.36 14 1.38
176 0.732 0.340 0.109- 27 1.23
177 0.784 0.570 0.889- 28 1.25
178 0.887 0.577 0.307- 29 1.23
179 0.088 0.577 0.058- 30 1.22
180 0.480 0.290 0.691- 36 1.33 37 1.40
181 0.857 0.725 0.812- 49 1.21
182 0.637 0.678 0.568- 50 1.22
183 0.681 0.977 0.918- 51 1.22
184 0.589 0.996 0.597- 52 1.22
185 0.842 0.312 0.702- 58 1.37 59 1.40
186 0.453 0.429 0.814- 71 1.24
187 0.531 0.690 0.997- 72 1.22
188 0.492 0.266 0.187- 73 1.23
189 0.691 0.532 0.221- 123 0.98 74 1.31
190 0.358 0.763 0.540- 80 1.37 81 1.38
191 0.263 0.562 0.187- 93 1.21
192 0.201 0.367 0.923- 94 1.21
193 0.301 0.307 0.392- 95 1.20
194 0.292 0.104 0.130- 96 1.21
195 0.224 0.795 0.777- 103 1.38 102 1.40
196 0.008 0.992 0.087- 6 1.39 9 1.39 5 1.43
197 0.982 0.903 0.671- 122 1.02 8 1.37 7 1.43
198 0.750 0.423 0.963- 31 1.34 27 1.44 28 1.51
199 0.006 0.596 0.197- 134 1.02 29 1.39 30 1.41
200 0.774 0.688 0.664- 53 1.40 50 1.40 49 1.46
201 0.623 0.012 0.762- 146 1.12 52 1.37 51 1.39
202 0.498 0.577 0.875- 72 1.40 71 1.41 75 1.42
203 0.606 0.388 0.220- 158 1.02 74 1.30 73 1.52
204 0.249 0.483 0.037- 93 1.43 97 1.44 94 1.44
205 0.290 0.188 0.274- 170 1.02 95 1.40 96 1.41
206 0.803 0.229 0.294- 21 1.38
207 0.953 0.237 0.312- 21 1.36
208 0.873 0.184 0.432- 21 1.36
209 0.801 0.990 0.573- 22 1.30
210 0.624 0.179 0.704-
211 0.789 0.129 0.637- 22 1.29
212 0.388 0.312 0.957- 147 0.97
213 0.469 0.136 0.830- 43 1.32
214 0.525 0.157 0.978- 43 1.33
215 0.397 0.152 0.456- 44 1.38
216 0.360 0.055 0.574- 44 1.38
217 0.489 0.139 0.586- 44 1.34
218 0.861 0.429 0.853- 28 1.54
219 0.066 0.556 0.723- 65 1.32
220 0.035 0.469 0.845- 65 1.30
221 0.986 0.211 0.682- 66 1.38
222 0.074 0.187 0.814- 66 1.35
223 0.050 0.329 0.761- 66 1.37
224 0.335 0.481 0.570- 87 1.38
225 0.478 0.505 0.521- 87 1.37
226 0.364 0.582 0.452- 87 1.35
227 0.349 0.890 0.366- 88 1.37
228 0.320 0.795 0.245- 88 1.35
229 0.425 0.754 0.357- 88 1.38
230 0.282 0.845 0.081- 109 1.33
231 0.135 0.796 0.069- 109 1.42
232 0.192 0.899 0.965- 109 1.35
233 0.266 0.907 0.555- 110 1.35
234 0.151 0.005 0.548- 110 1.36
235 0.127 0.855 0.580- 110 1.38
LATTYP: Found a triclinic cell.
ALAT = 14.4582713922
B/A-ratio = 1.4113215340
C/A-ratio = 1.6539252538
COS(alpha) = 0.0023967072
COS(beta) = 0.5634593724
COS(gamma) = 0.7261288115
Lattice vectors:
A1 = ( -14.4535514800, 0.1837425900, 0.3204682900)
A2 = ( -14.6324313800, 14.2168581300, 0.3846177700)
A3 = ( -13.9555492400, -13.9148024100, -13.5442871500)
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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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
triclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 2 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 : 2797.2123
direct lattice vectors reciprocal lattice vectors
14.453551480 -0.183742590 -0.320468290 0.069233679 0.000875221 0.001596796
-0.178879900 14.033115540 0.064149480 0.000899035 0.071272923 -0.000317120
-0.319122340 0.065429460 13.800605960 0.001603518 -0.000310975 0.072499140
length of vectors
14.458271392 14.034402194 13.804450186 0.069257621 0.071279298 0.072517538
position of ions in fractional coordinates (direct lattice)
0.077048000 0.048168280 0.951763190
0.928469200 0.024826670 0.760661570
0.952980900 0.948605210 0.828336490
0.022931230 0.964915920 0.921318120
0.066207280 0.067116540 0.051520690
0.974360810 0.933687680 0.011330590
0.958445540 0.001771150 0.665948150
0.994562160 0.872286970 0.765424460
0.965549290 0.991735260 0.175416940
0.946385650 0.078250050 0.217387610
0.888292670 0.081695310 0.295003160
0.934586190 0.905127320 0.214628290
0.874433330 0.908100230 0.289015390
0.846792820 0.994689150 0.324678410
0.713549630 0.050075120 0.397729170
0.710488540 0.100704840 0.486140720
0.647730950 0.174854420 0.496692440
0.651713510 0.069768610 0.321347870
0.588796630 0.142016500 0.333124070
0.588293080 0.195231380 0.418806620
0.878486300 0.181221780 0.333847940
0.767173270 0.074705150 0.564603600
0.846144300 0.470537510 0.091374510
0.855586420 0.573982330 0.129874500
0.921906180 0.595642650 0.047378390
0.897414550 0.497691630 0.004334580
0.770953090 0.404260160 0.064173950
0.817950790 0.495937620 0.924900810
0.914317520 0.583376610 0.223602290
0.015970380 0.591087280 0.096469830
0.679470590 0.394159020 0.903108570
0.596718950 0.342602890 0.940460880
0.546216970 0.281344440 0.864128100
0.673402920 0.419844300 0.802720900
0.608212020 0.383133960 0.737037320
0.536729760 0.317972410 0.764911460
0.384959740 0.268808120 0.686805780
0.348715530 0.216513340 0.606567840
0.253986660 0.217567300 0.582607930
0.323549680 0.305921440 0.750068330
0.229736860 0.306010490 0.724468620
0.194421890 0.267690240 0.637602510
0.515259280 0.194416310 0.889498040
0.400508250 0.142822650 0.555624960
0.755727100 0.840955830 0.731843620
0.666622370 0.853873380 0.794105190
0.611138370 0.856966760 0.697038870
0.692953510 0.827951780 0.639693810
0.803110840 0.747679840 0.746140390
0.695189970 0.724371170 0.615936770
0.658822650 0.953338760 0.834912800
0.602755300 0.962734040 0.678237590
0.806307720 0.596955630 0.647156870
0.893732300 0.576303120 0.683525130
0.920567910 0.481297070 0.704310560
0.755020570 0.524252070 0.598025940
0.784253420 0.431225550 0.608955760
0.853927880 0.405564870 0.677409170
0.841385970 0.268325380 0.793580820
0.925321620 0.242873910 0.836964230
0.926793010 0.200691110 0.929365810
0.759592620 0.232692680 0.830981570
0.761419890 0.178582830 0.916898450
0.844893850 0.167984310 0.968986330
0.006477410 0.493380650 0.758241490
0.007296710 0.242230860 0.774978080
0.554960070 0.440589940 0.954494310
0.481401310 0.426952480 0.118804480
0.549432570 0.509478040 0.121768360
0.584088920 0.525004100 0.016971560
0.498232790 0.476525570 0.877022440
0.534935380 0.609600590 0.964229000
0.516324190 0.349455390 0.171619500
0.622335940 0.475490320 0.193835790
0.465368900 0.627337590 0.790997140
0.451850330 0.578634260 0.703246260
0.413347120 0.620650260 0.620185830
0.447176650 0.724779620 0.791362440
0.412682630 0.768509910 0.706239730
0.392069720 0.717077870 0.621102410
0.275048250 0.730222930 0.495476100
0.263986360 0.747546980 0.395563660
0.178712780 0.726472690 0.348149940
0.203710630 0.687227360 0.546239100
0.121297360 0.660312260 0.497187090
0.108277780 0.681105680 0.398698900
0.397460840 0.549346270 0.538941590
0.339813720 0.795683600 0.341810690
0.213027990 0.397378280 0.180303640
0.300424810 0.345344890 0.220284670
0.293233020 0.279085790 0.132149260
0.202219040 0.329278290 0.094652330
0.243041560 0.491913030 0.138975740
0.215268630 0.390613220 0.005832010
0.296494700 0.281737050 0.309106560
0.289228870 0.178606450 0.173100700
0.258727300 0.564315640 0.973271260
0.251659310 0.654970280 0.012020140
0.238489460 0.737283650 0.955491490
0.261650330 0.556950340 0.871706850
0.253449680 0.639661450 0.816711670
0.240570430 0.730173770 0.853522210
0.250711010 0.889769280 0.776034610
0.210674480 0.953268030 0.704837340
0.210368550 0.048903300 0.730501780
0.313827710 0.926795800 0.845977420
0.316941600 0.024084290 0.865889350
0.259066520 0.084139440 0.812390860
0.214802260 0.820050470 0.015823000
0.187599260 0.930790140 0.599135670
0.131600990 0.083633510 0.912851710
0.896819570 0.090078570 0.780737360
0.894298080 0.913246520 0.865454900
0.072127970 0.908990960 0.905613890
0.977209500 0.143041480 0.188119460
0.953009230 0.837936880 0.183296470
0.841501870 0.843468070 0.315736130
0.641443400 0.202526870 0.570650630
0.652758200 0.028839610 0.254979600
0.538693290 0.158366770 0.274200570
0.534750690 0.247390940 0.426667550
0.017407320 0.874031910 0.617755410
0.741056650 0.505393700 0.263455060
0.791589800 0.615004920 0.130015920
0.911841270 0.658686100 0.000233970
0.953822200 0.454137530 0.979666050
0.612821940 0.301689770 0.006821070
0.725591290 0.469879750 0.777059800
0.609137440 0.403581890 0.661066820
0.227471700 0.172214360 0.523655600
0.346357450 0.334901790 0.818945390
0.185058700 0.333911480 0.777376350
0.121057380 0.270328310 0.616968420
0.061170110 0.594790210 0.246400280
0.806653790 0.900670260 0.735857910
0.652149230 0.798003680 0.848102890
0.546259130 0.817953500 0.681754240
0.700728890 0.870347380 0.573565840
0.936008760 0.634244460 0.714553150
0.689710230 0.538136500 0.559158460
0.742975600 0.371381050 0.578580530
0.993642010 0.186441590 0.964144380
0.695080490 0.236972090 0.788770560
0.697939680 0.145281650 0.945313340
0.847333680 0.131907620 0.038666260
0.623004440 0.091474640 0.752410520
0.436795410 0.352404380 0.985731790
0.410299630 0.435653190 0.094540720
0.524265340 0.578378200 0.146056770
0.658075070 0.546619610 0.015928830
0.467234430 0.504280280 0.695032720
0.460034360 0.765019220 0.858140570
0.399137920 0.844571740 0.706420250
0.167493980 0.748369080 0.272358920
0.208300460 0.685649960 0.624881800
0.063853330 0.631629020 0.538440120
0.039685200 0.667923800 0.365011120
0.653576040 0.343097400 0.251859530
0.155319990 0.406451000 0.228557080
0.361604250 0.392756160 0.229474780
0.349543430 0.282194730 0.082591430
0.140846830 0.282485390 0.087662610
0.247983200 0.657346270 0.090016170
0.272176120 0.491474430 0.832356420
0.256414570 0.637171300 0.738317530
0.171596080 0.097279880 0.683424830
0.350155850 0.875869030 0.893534880
0.359788490 0.048917690 0.927994980
0.254579770 0.158371570 0.832262430
0.296177660 0.130868520 0.320029970
0.097157640 0.133423830 0.103230280
0.913855480 0.871656900 0.015881160
0.961890910 0.048490130 0.589633760
0.033797780 0.799286950 0.791929200
0.780571920 0.984203810 0.392955930
0.731759700 0.339560910 0.109065500
0.784457090 0.570356830 0.889136370
0.886777850 0.577117180 0.306731360
0.088188640 0.576887130 0.057646430
0.480128530 0.289851140 0.691249090
0.856581320 0.725268140 0.811602150
0.637471300 0.678018710 0.567979600
0.680535110 0.977334130 0.917805380
0.589336960 0.995988640 0.596959720
0.841796890 0.311777330 0.702047600
0.453412210 0.429449280 0.814299460
0.530550120 0.689787280 0.996802060
0.492115240 0.265848100 0.186758080
0.691275950 0.532300080 0.221487290
0.357658890 0.762613650 0.539700390
0.263256060 0.561723660 0.186977020
0.200991830 0.366837690 0.922584450
0.300694710 0.307183360 0.391883900
0.291716560 0.103957150 0.130211470
0.224351970 0.794702600 0.777283580
0.007715570 0.991614920 0.086887460
0.982139630 0.903460590 0.671483610
0.750446660 0.422653210 0.962662840
0.005720440 0.595598450 0.197487930
0.774238430 0.688187560 0.663638010
0.622766150 0.012475380 0.761984480
0.497646980 0.576788830 0.875249460
0.605851730 0.387664420 0.220110230
0.248785460 0.483233240 0.036603440
0.290293660 0.188113880 0.274436380
0.803185480 0.228678630 0.294232390
0.952787460 0.237466060 0.312140390
0.872654610 0.184040310 0.431902160
0.801315650 0.990065200 0.572742110
0.623727610 0.178708950 0.703947990
0.788724210 0.129167460 0.637027330
0.387996760 0.311815270 0.956690840
0.468900680 0.135971370 0.830099620
0.525436710 0.157188860 0.978117860
0.396631620 0.151761940 0.455690470
0.360463390 0.054505280 0.573767560
0.489342310 0.139150420 0.586175870
0.860996460 0.428982370 0.852607590
0.066062800 0.555592490 0.723198440
0.035279510 0.468984440 0.845135980
0.986308900 0.211231180 0.681882040
0.074259280 0.186628920 0.813810590
0.049594630 0.329415030 0.761183820
0.335473110 0.480666300 0.569682550
0.478115680 0.505044950 0.520840710
0.363739050 0.582134060 0.452322750
0.349325780 0.890170610 0.366007350
0.320395850 0.794685370 0.245421700
0.424587930 0.754087450 0.356609080
0.282000890 0.845051010 0.080813560
0.135489960 0.796262320 0.068596960
0.192237850 0.899367060 0.965340310
0.265796050 0.907472290 0.555430150
0.151319020 0.005420120 0.548016640
0.127135350 0.854585040 0.580020590
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
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
----------------------------------------------------------------------------------------
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)
0.069233679 0.000875221 0.001596796 1.000000000 -0.000000000 0.000000000
0.000899035 0.071272923 -0.000317120 -0.000000000 1.000000000 -0.000000000
0.001603518 -0.000310975 0.072499140 0.000000000 -0.000000000 1.000000000
Length of vectors
0.069257621 0.071279298 0.072517538
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= 573
number of dos NEDOS = 301 number of ions NIONS = 235
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 829440
max r-space proj IRMAX = 6129 max aug-charges IRDMAX= 4046
dimension x,y,z NGX = 96 NGY = 96 NGZ = 90
dimension x,y,z NGXF= 192 NGYF= 192 NGZF= 180
support grid NGXF= 192 NGYF= 192 NGZF= 180
ions per type = 110 60 25 10 30
NGX,Y,Z is equivalent to a cutoff of 11.04, 11.37, 10.84 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.08, 22.74, 21.68 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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. 23.58 22.89 22.51*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 = -0.00025 -0.00025 -0.00025 -0.00025
ROPT = -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 2000 number of steps for IOM
NBLOCK = 1; KBLOCK = 2000 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 = 3 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= -0.478E-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 1.00 16.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.73 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 910.0000 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 = 0.44E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.90 80.33
Fermi-wavevector in a.u.,A,eV,Ry = 1.125935 2.127709 17.248522 1.267731
Thomas-Fermi vector in A = 2.262615
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 118
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 : 2797.21
direct lattice vectors reciprocal lattice vectors
14.453551480 -0.183742590 -0.320468290 0.069233679 0.000875221 0.001596796
-0.178879900 14.033115540 0.064149480 0.000899035 0.071272923 -0.000317120
-0.319122340 0.065429460 13.800605960 0.001603518 -0.000310975 0.072499140
length of vectors
14.458271392 14.034402194 13.804450186 0.069257621 0.071279298 0.072517538
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)
0.07704800 0.04816828 0.95176319
0.92846920 0.02482667 0.76066157
0.95298090 0.94860521 0.82833649
0.02293123 0.96491592 0.92131812
0.06620728 0.06711654 0.05152069
0.97436081 0.93368768 0.01133059
0.95844554 0.00177115 0.66594815
0.99456216 0.87228697 0.76542446
0.96554929 0.99173526 0.17541694
0.94638565 0.07825005 0.21738761
0.88829267 0.08169531 0.29500316
0.93458619 0.90512732 0.21462829
0.87443333 0.90810023 0.28901539
0.84679282 0.99468915 0.32467841
0.71354963 0.05007512 0.39772917
0.71048854 0.10070484 0.48614072
0.64773095 0.17485442 0.49669244
0.65171351 0.06976861 0.32134787
0.58879663 0.14201650 0.33312407
0.58829308 0.19523138 0.41880662
0.87848630 0.18122178 0.33384794
0.76717327 0.07470515 0.56460360
0.84614430 0.47053751 0.09137451
0.85558642 0.57398233 0.12987450
0.92190618 0.59564265 0.04737839
0.89741455 0.49769163 0.00433458
0.77095309 0.40426016 0.06417395
0.81795079 0.49593762 0.92490081
0.91431752 0.58337661 0.22360229
0.01597038 0.59108728 0.09646983
0.67947059 0.39415902 0.90310857
0.59671895 0.34260289 0.94046088
0.54621697 0.28134444 0.86412810
0.67340292 0.41984430 0.80272090
0.60821202 0.38313396 0.73703732
0.53672976 0.31797241 0.76491146
0.38495974 0.26880812 0.68680578
0.34871553 0.21651334 0.60656784
0.25398666 0.21756730 0.58260793
0.32354968 0.30592144 0.75006833
0.22973686 0.30601049 0.72446862
0.19442189 0.26769024 0.63760251
0.51525928 0.19441631 0.88949804
0.40050825 0.14282265 0.55562496
0.75572710 0.84095583 0.73184362
0.66662237 0.85387338 0.79410519
0.61113837 0.85696676 0.69703887
0.69295351 0.82795178 0.63969381
0.80311084 0.74767984 0.74614039
0.69518997 0.72437117 0.61593677
0.65882265 0.95333876 0.83491280
0.60275530 0.96273404 0.67823759
0.80630772 0.59695563 0.64715687
0.89373230 0.57630312 0.68352513
0.92056791 0.48129707 0.70431056
0.75502057 0.52425207 0.59802594
0.78425342 0.43122555 0.60895576
0.85392788 0.40556487 0.67740917
0.84138597 0.26832538 0.79358082
0.92532162 0.24287391 0.83696423
0.92679301 0.20069111 0.92936581
0.75959262 0.23269268 0.83098157
0.76141989 0.17858283 0.91689845
0.84489385 0.16798431 0.96898633
0.00647741 0.49338065 0.75824149
0.00729671 0.24223086 0.77497808
0.55496007 0.44058994 0.95449431
0.48140131 0.42695248 0.11880448
0.54943257 0.50947804 0.12176836
0.58408892 0.52500410 0.01697156
0.49823279 0.47652557 0.87702244
0.53493538 0.60960059 0.96422900
0.51632419 0.34945539 0.17161950
0.62233594 0.47549032 0.19383579
0.46536890 0.62733759 0.79099714
0.45185033 0.57863426 0.70324626
0.41334712 0.62065026 0.62018583
0.44717665 0.72477962 0.79136244
0.41268263 0.76850991 0.70623973
0.39206972 0.71707787 0.62110241
0.27504825 0.73022293 0.49547610
0.26398636 0.74754698 0.39556366
0.17871278 0.72647269 0.34814994
0.20371063 0.68722736 0.54623910
0.12129736 0.66031226 0.49718709
0.10827778 0.68110568 0.39869890
0.39746084 0.54934627 0.53894159
0.33981372 0.79568360 0.34181069
0.21302799 0.39737828 0.18030364
0.30042481 0.34534489 0.22028467
0.29323302 0.27908579 0.13214926
0.20221904 0.32927829 0.09465233
0.24304156 0.49191303 0.13897574
0.21526863 0.39061322 0.00583201
0.29649470 0.28173705 0.30910656
0.28922887 0.17860645 0.17310070
0.25872730 0.56431564 0.97327126
0.25165931 0.65497028 0.01202014
0.23848946 0.73728365 0.95549149
0.26165033 0.55695034 0.87170685
0.25344968 0.63966145 0.81671167
0.24057043 0.73017377 0.85352221
0.25071101 0.88976928 0.77603461
0.21067448 0.95326803 0.70483734
0.21036855 0.04890330 0.73050178
0.31382771 0.92679580 0.84597742
0.31694160 0.02408429 0.86588935
0.25906652 0.08413944 0.81239086
0.21480226 0.82005047 0.01582300
0.18759926 0.93079014 0.59913567
0.13160099 0.08363351 0.91285171
0.89681957 0.09007857 0.78073736
0.89429808 0.91324652 0.86545490
0.07212797 0.90899096 0.90561389
0.97720950 0.14304148 0.18811946
0.95300923 0.83793688 0.18329647
0.84150187 0.84346807 0.31573613
0.64144340 0.20252687 0.57065063
0.65275820 0.02883961 0.25497960
0.53869329 0.15836677 0.27420057
0.53475069 0.24739094 0.42666755
0.01740732 0.87403191 0.61775541
0.74105665 0.50539370 0.26345506
0.79158980 0.61500492 0.13001592
0.91184127 0.65868610 0.00023397
0.95382220 0.45413753 0.97966605
0.61282194 0.30168977 0.00682107
0.72559129 0.46987975 0.77705980
0.60913744 0.40358189 0.66106682
0.22747170 0.17221436 0.52365560
0.34635745 0.33490179 0.81894539
0.18505870 0.33391148 0.77737635
0.12105738 0.27032831 0.61696842
0.06117011 0.59479021 0.24640028
0.80665379 0.90067026 0.73585791
0.65214923 0.79800368 0.84810289
0.54625913 0.81795350 0.68175424
0.70072889 0.87034738 0.57356584
0.93600876 0.63424446 0.71455315
0.68971023 0.53813650 0.55915846
0.74297560 0.37138105 0.57858053
0.99364201 0.18644159 0.96414438
0.69508049 0.23697209 0.78877056
0.69793968 0.14528165 0.94531334
0.84733368 0.13190762 0.03866626
0.62300444 0.09147464 0.75241052
0.43679541 0.35240438 0.98573179
0.41029963 0.43565319 0.09454072
0.52426534 0.57837820 0.14605677
0.65807507 0.54661961 0.01592883
0.46723443 0.50428028 0.69503272
0.46003436 0.76501922 0.85814057
0.39913792 0.84457174 0.70642025
0.16749398 0.74836908 0.27235892
0.20830046 0.68564996 0.62488180
0.06385333 0.63162902 0.53844012
0.03968520 0.66792380 0.36501112
0.65357604 0.34309740 0.25185953
0.15531999 0.40645100 0.22855708
0.36160425 0.39275616 0.22947478
0.34954343 0.28219473 0.08259143
0.14084683 0.28248539 0.08766261
0.24798320 0.65734627 0.09001617
0.27217612 0.49147443 0.83235642
0.25641457 0.63717130 0.73831753
0.17159608 0.09727988 0.68342483
0.35015585 0.87586903 0.89353488
0.35978849 0.04891769 0.92799498
0.25457977 0.15837157 0.83226243
0.29617766 0.13086852 0.32002997
0.09715764 0.13342383 0.10323028
0.91385548 0.87165690 0.01588116
0.96189091 0.04849013 0.58963376
0.03379778 0.79928695 0.79192920
0.78057192 0.98420381 0.39295593
0.73175970 0.33956091 0.10906550
0.78445709 0.57035683 0.88913637
0.88677785 0.57711718 0.30673136
0.08818864 0.57688713 0.05764643
0.48012853 0.28985114 0.69124909
0.85658132 0.72526814 0.81160215
0.63747130 0.67801871 0.56797960
0.68053511 0.97733413 0.91780538
0.58933696 0.99598864 0.59695972
0.84179689 0.31177733 0.70204760
0.45341221 0.42944928 0.81429946
0.53055012 0.68978728 0.99680206
0.49211524 0.26584810 0.18675808
0.69127595 0.53230008 0.22148729
0.35765889 0.76261365 0.53970039
0.26325606 0.56172366 0.18697702
0.20099183 0.36683769 0.92258445
0.30069471 0.30718336 0.39188390
0.29171656 0.10395715 0.13021147
0.22435197 0.79470260 0.77728358
0.00771557 0.99161492 0.08688746
0.98213963 0.90346059 0.67148361
0.75044666 0.42265321 0.96266284
0.00572044 0.59559845 0.19748793
0.77423843 0.68818756 0.66363801
0.62276615 0.01247538 0.76198448
0.49764698 0.57678883 0.87524946
0.60585173 0.38766442 0.22011023
0.24878546 0.48323324 0.03660344
0.29029366 0.18811388 0.27443638
0.80318548 0.22867863 0.29423239
0.95278746 0.23746606 0.31214039
0.87265461 0.18404031 0.43190216
0.80131565 0.99006520 0.57274211
0.62372761 0.17870895 0.70394799
0.78872421 0.12916746 0.63702733
0.38799676 0.31181527 0.95669084
0.46890068 0.13597137 0.83009962
0.52543671 0.15718886 0.97811786
0.39663162 0.15176194 0.45569047
0.36046339 0.05450528 0.57376756
0.48934231 0.13915042 0.58617587
0.86099646 0.42898237 0.85260759
0.06606280 0.55559249 0.72319844
0.03527951 0.46898444 0.84513598
0.98630890 0.21123118 0.68188204
0.07425928 0.18662892 0.81381059
0.04959463 0.32941503 0.76118382
0.33547311 0.48066630 0.56968255
0.47811568 0.50504495 0.52084071
0.36373905 0.58213406 0.45232275
0.34932578 0.89017061 0.36600735
0.32039585 0.79468537 0.24542170
0.42458793 0.75408745 0.35660908
0.28200089 0.84505101 0.08081356
0.13548996 0.79626232 0.06859696
0.19223785 0.89936706 0.96534031
0.26579605 0.90747229 0.55543015
0.15131902 0.00542012 0.54801664
0.12713535 0.85458504 0.58002059
position of ions in cartesian coordinates (Angst):
0.80127200 0.72406739 13.11330728
13.17249229 0.22756587 10.20163828
13.33993141 13.19098094 11.18699787
-0.13517954 13.59684450 12.76929846
0.92848313 0.93306003 0.69410490
13.91234032 12.92425687 -0.09598716
13.64010620 -0.10767989 8.88345022
13.97465673 12.10824172 10.30055249
13.72223540 13.75120040 2.17505144
13.59526311 0.93842420 2.70181386
12.73022809 1.00252443 3.79179345
13.27768784 12.54407599 2.72055867
12.38399501 12.60171493 3.76661352
11.95762159 13.82423940 4.27319734
10.17744461 0.59762369 5.26344582
10.09593025 1.31446358 6.48780763
9.17222904 2.36723483 6.65829624
9.30454528 0.88034905 4.23041744
8.37849117 1.90654306 4.41773366
8.33435080 2.65901231 5.60377985
12.55829169 2.40353432 4.33740215
10.89483748 0.94432531 7.55080940
12.11646085 6.45361308 1.02004593
12.22214261 7.90605031 1.55497915
13.20315043 8.19242864 0.39661896
12.88041711 6.81955448 -0.19584642
11.05021682 5.53557148 0.66450646
11.43842407 6.86977329 12.53387848
13.03942451 8.03322248 2.83026063
0.09430940 8.29817362 1.36414205
9.46205391 5.46552129 12.27098183
8.26330122 4.75967710 12.80967832
7.56868565 3.90431515 11.76849429
9.40179589 5.82051237 10.88916335
8.48708370 5.31303263 10.00122681
7.45667201 4.41357120 10.40463455
5.29677598 3.74641924 9.37221245
4.80787863 3.01397023 8.27314070
3.44616764 3.04459861 7.97290463
4.38235520 4.28265762 10.26733475
3.03458029 4.29946971 9.94411299
2.55872919 3.76252247 8.75416714
7.12869066 2.69179084 12.12295940
5.58590617 1.96701057 7.54877294
10.53896280 11.71025520 9.91164573
9.22890325 11.91197475 10.80027702
8.45738509 11.95922829 9.47868229
9.66339471 11.53327274 8.65920526
11.23594891 10.39353148 10.08778123
9.72182939 10.07774873 8.32398235
9.08535462 13.31188708 11.37232698
8.32330022 13.44378292 9.22868465
11.34070456 8.27133738 8.71105529
12.59638862 7.96783426 9.18361767
12.99462007 6.63103252 9.45577464
10.62810708 7.25728895 8.04479070
11.06377821 5.94718086 8.18029303
12.05356677 5.57875828 9.10101700
11.85976805 3.66276619 10.69947160
13.06364443 3.29301877 11.26965754
13.06296948 2.70683809 12.54167780
10.67200221 3.18020442 11.23955097
10.68067392 2.42616039 12.42119928
11.87244255 2.26550050 13.11261294
-0.23660610 6.97208882 10.49376633
-0.18517968 3.44861933 10.70836773
7.63773080 6.14333178 13.02301637
6.84367224 5.91079287 1.51268874
7.81125755 7.05657728 1.53708419
8.34283059 7.26123162 0.08071457
6.83611498 6.65297490 11.97434217
7.31496375 8.51939408 13.17462022
7.34544010 4.82030609 2.22540495
8.84805155 6.57094355 2.50611488
6.36159041 8.76974731 10.80734725
6.20291438 8.08303030 9.59753991
5.66539687 8.67428576 8.46629001
6.08110079 10.14052917 10.82446951
5.60188179 10.75496987 9.66358404
5.34032141 10.03143509 8.49194388
3.68668434 10.22918340 6.79656960
3.55558611 10.46778912 5.42237370
2.34198058 10.18461731 4.79401120
2.64709382 9.64225076 7.51723306
1.47639754 9.27648143 6.86496985
1.31592863 9.56422612 5.51127940
5.47446541 7.67127185 7.34558720
4.66010387 11.12584613 4.65933781
2.95038911 5.54911017 2.44552238
4.21013244 4.80547702 2.96593900
4.14616393 3.87121020 1.74767119
2.83367636 4.58983709 1.26257775
3.38047008 6.86750841 1.87161828
3.03966225 5.44234802 0.03655614
4.13636151 3.91939455 4.18891397
4.09319496 2.46458717 2.30766338
3.32799102 7.93524797 13.38501981
3.51637388 9.14581955 0.12725239
3.01021578 10.36508327 13.15722960
3.40396816 7.82470747 11.98196019
3.28819448 8.98331054 11.23092730
3.07410568 10.25825534 11.74886877
3.21685267 12.49094435 10.68648117
2.64954461 13.38472766 9.72081955
2.79870541 0.69540833 10.01708789
4.10016953 13.00352087 11.63388266
4.30029890 0.33639663 11.84977299
3.47012836 1.18629122 11.13386104
2.95291550 11.46942996 0.20213549
2.35377834 13.06661673 8.26802539
1.59582996 1.20918540 12.56109785
12.69696384 1.15038225 10.49302492
12.48623590 12.70799953 11.71579216
0.59090349 12.80197601 12.53321702
14.03852745 1.84007117 2.29217392
13.56598390 11.59574966 2.27794633
11.91105266 11.70252359 4.14178329
9.05279985 2.76155986 7.68275421
9.34814573 0.30145327 3.31153473
7.67019904 2.14133908 3.62165905
7.54863421 3.40132580 5.73277009
-0.10188870 12.30261172 8.57588919
10.53642127 6.97332224 3.43077506
11.28978092 8.49349321 1.58007130
13.06144437 9.07588938 -0.24673291
13.39224887 6.26180569 13.24344805
8.80131047 4.12149221 -0.08290186
10.15534188 6.51139740 10.52150965
8.52104547 5.59484005 8.95380303
3.08985804 2.40917028 7.16491459
4.68484427 4.68965805 11.21242983
2.36694724 4.70267853 10.69037949
1.50446437 3.81167292 8.49308442
0.69909749 8.35164202 3.41902557
11.26307158 12.53913995 9.95455563
9.01247707 11.13414117 11.54653217
7.53150601 11.42267172 9.28603419
9.78929576 12.12245971 7.74682709
13.18716734 8.77519394 9.60199179
9.69406056 7.46158797 7.53021649
10.48756551 5.11297313 7.77048569
14.02062528 2.49686546 12.99930605
9.75227779 3.24934966 10.67796207
9.76004852 1.97236428 12.83154912
12.21104608 1.69791350 0.27053605
8.74815277 1.21843156 10.18993599
5.93563785 4.92956936 13.48632350
5.82218717 6.04436778 1.20117813
7.42742587 8.02967465 1.88476417
9.40865940 7.55090194 0.04400068
6.44119081 7.03624819 9.47448820
6.23843192 10.70722287 11.74450903
5.39244908 11.82485487 9.67529530
2.20009886 10.48899429 3.75304911
2.68861868 9.62441712 8.60097789
0.63809339 8.88722029 7.45085563
0.33763074 9.38964248 5.06750375
9.30474771 4.71111473 3.28837325
2.09928189 5.69018931 3.13052469
5.08297893 5.46016488 3.07620342
4.97530822 3.90124915 1.04589684
1.95723085 3.94400627 1.18278149
3.43792574 9.18494079 1.20497536
3.58037314 6.90136775 11.43132698
3.35651043 8.94269191 10.14793077
2.24467523 1.37832641 9.38292613
4.61917330 12.28529626 12.27529549
4.89532714 0.68107734 12.69473029
3.38565879 2.23012388 11.41430056
4.15528060 1.80301200 4.33008711
1.34746302 1.86125433 1.40206354
13.04746729 12.06518691 -0.01777573
13.70590057 0.54230669 7.83215826
0.09279928 11.26209153 10.96954556
10.98058113 13.69373237 5.23601756
10.48098064 4.63777816 1.29244687
10.95242228 7.91792083 12.05581516
12.61596981 7.95588248 3.98591622
1.15304927 8.08309151 0.80430101
6.66712086 4.02452253 9.40438414
11.99190594 10.07348383 10.97261989
8.91118535 9.43474687 7.67766786
9.36843161 13.65005099 12.51087595
8.14934656 13.90759611 8.11343422
11.88714491 4.26646795 9.43891344
6.21673573 5.99647940 11.12007069
7.22684259 9.64760017 13.63069746
7.00565940 3.65247405 2.43672136
9.82549320 7.35730348 2.86927357
4.86079447 10.67144060 7.38249536
3.64483540 7.84659548 2.53206524
2.54500856 5.17130913 12.69134540
4.16609863 4.28112991 5.33157782
4.15619108 1.41376161 1.71018008
2.85247787 11.16178764 10.70606647
-0.09359032 13.91971406 1.26023858
13.81950934 12.54184078 9.01009263
10.46380805 5.85623883 13.07194915
-0.08688273 8.36997230 2.76182722
10.85561037 9.55857644 8.95463468
8.75578474 0.11049602 10.31707104
6.81027866 8.05997245 11.95649354
8.61712170 5.34322052 2.86836676
3.49771176 6.73795035 0.45642096
4.07454579 2.60444073 3.70642584
11.47408054 3.08074572 3.81785941
13.62907373 3.17774420 4.01762168
12.44220759 2.45057424 5.69265948
11.22197943 13.78393774 7.71090409
8.75846615 2.43929695 9.52648799
11.17347086 1.70938002 8.54688809
5.24685224 4.36704395 13.09857544
6.48805424 1.87625789 11.31433246
7.25416935 2.17330206 13.34031695
5.56016737 2.08663030 6.17143221
5.01712422 0.73618772 7.80631941
6.86078124 1.90115407 7.94168994
12.09563421 5.91754310 11.51809832
0.62466897 7.83187354 9.99504664
0.15632055 6.63012728 11.68216779
14.00027766 2.82761978 9.10785499
0.78022102 2.65858779 11.21925368
0.41498205 4.66341038 10.51003626
4.58099790 6.72087905 7.78529039
6.65391530 7.03358225 7.06709486
5.00884271 8.13191540 6.16310481
4.77296339 12.45162866 4.99627936
4.41038513 11.10909906 3.33527012
5.88811049 10.52751417 4.83372874
3.89896233 11.81217047 1.07911334
1.79398497 11.15363412 0.95433919
2.30957931 12.64876128 13.31836903
3.50211817 12.72216694 7.63830731
2.01124334 0.08411385 7.51481646
1.49959171 12.00708086 8.01871395
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50783
maximum and minimum number of plane-waves per node : 50783 50783
maximum number of plane-waves: 50783
maximum index in each direction:
IXMAX= 23 IYMAX= 22 IZMAX= 22
IXMIN= -23 IYMIN= -22 IZMIN= -22
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
NGX is ok and might be reduce to 96
NGY is ok and might be reduce to 90
NGZ is ok and might be reduce to 90
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 564909. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 83608. kBytes
fftplans : 78341. kBytes
grid : 211845. kBytes
one-center: 721. kBytes
wavefun : 160394. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 45 NGZ = 45
(NGX =192 NGY =192 NGZ =180)
gives a total of 95175 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 910.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5915
Maximum index for augmentation-charges 1255 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.126
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) : 0.5672624E+04 (-0.4006246E+05)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = 0.03909181
eigenvalues EBANDS = -3401.59250381
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5672.62426837 eV
energy without entropy = 5672.58517655 energy(sigma->0) = 5672.61123776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.6728366E+04 (-0.6504821E+04)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = -0.03430657
eigenvalues EBANDS = -10129.88471968
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1055.74134589 eV
energy without entropy = -1055.70703932 energy(sigma->0) = -1055.72991037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) :-0.6082946E+03 (-0.6021950E+03)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = 0.01996193
eigenvalues EBANDS = -10738.23358535
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1664.03594307 eV
energy without entropy = -1664.05590499 energy(sigma->0) = -1664.04259704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) :-0.1432654E+02 (-0.1427865E+02)
number of electron 910.0000000 magnetization
augmentation part 910.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = 0.01815209
eigenvalues EBANDS = -10752.55831236
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1678.36247991 eV
energy without entropy = -1678.38063200 energy(sigma->0) = -1678.36853061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4076561E+00 (-0.4072079E+00)
number of electron 909.9999954 magnetization
augmentation part 72.8182544 magnetization
Broyden mixing:
rms(total) = 0.67171E+01 rms(broyden)= 0.67043E+01
rms(prec ) = 0.76505E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -39342.41260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.81379914
PAW double counting = 38954.76530301 -39227.85659888
entropy T*S EENTRO = 0.01809472
eigenvalues EBANDS = -10752.96591113
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1678.77013605 eV
energy without entropy = -1678.78823077 energy(sigma->0) = -1678.77616763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.9982879E+02 (-0.2669996E+02)
number of electron 909.9999952 magnetization
augmentation part 67.6795025 magnetization
Broyden mixing:
rms(total) = 0.36394E+01 rms(broyden)= 0.36363E+01
rms(prec ) = 0.40530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
1.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -40390.90371585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3677.26641186
PAW double counting = 53771.54536615 -54064.78802798
entropy T*S EENTRO = -0.10888360
eigenvalues EBANDS = -9652.82027606
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1578.94134291 eV
energy without entropy = -1578.83245931 energy(sigma->0) = -1578.90504838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1486059E+02 (-0.9394387E+01)
number of electron 909.9999953 magnetization
augmentation part 68.0786307 magnetization
Broyden mixing:
rms(total) = 0.20353E+01 rms(broyden)= 0.20342E+01
rms(prec ) = 0.23301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
0.8050 1.7717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -40825.08773520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3703.28139504
PAW double counting = 66729.34072181 -67020.96399298
entropy T*S EENTRO = -0.04593814
eigenvalues EBANDS = -9231.47298682
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1564.08075372 eV
energy without entropy = -1564.03481558 energy(sigma->0) = -1564.06544100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.4235698E+01 (-0.3454779E+01)
number of electron 909.9999952 magnetization
augmentation part 67.9328723 magnetization
Broyden mixing:
rms(total) = 0.10750E+01 rms(broyden)= 0.10739E+01
rms(prec ) = 0.12324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
2.1930 1.0221 0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41081.10342376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3719.46688426
PAW double counting = 76075.04657831 -76367.26719616
entropy T*S EENTRO = -0.02846106
eigenvalues EBANDS = -8986.82721993
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.84505576 eV
energy without entropy = -1559.81659471 energy(sigma->0) = -1559.83556874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.4620234E+00 (-0.1412122E+01)
number of electron 909.9999952 magnetization
augmentation part 67.7643423 magnetization
Broyden mixing:
rms(total) = 0.84371E+00 rms(broyden)= 0.84173E+00
rms(prec ) = 0.11219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
2.2652 1.1265 0.7136 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41212.66289204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3728.55870667
PAW double counting = 82010.81386524 -82303.60141341
entropy T*S EENTRO = -0.04228157
eigenvalues EBANDS = -8863.31679976
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.38303232 eV
energy without entropy = -1559.34075075 energy(sigma->0) = -1559.36893846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) : 0.1267220E-01 (-0.1916949E+01)
number of electron 909.9999952 magnetization
augmentation part 67.6372256 magnetization
Broyden mixing:
rms(total) = 0.46100E+00 rms(broyden)= 0.45806E+00
rms(prec ) = 0.59244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0962
2.3506 1.3598 0.8557 0.6174 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41234.46829575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3729.83278209
PAW double counting = 83161.71276547 -83454.50557336
entropy T*S EENTRO = -0.05015077
eigenvalues EBANDS = -8842.75967037
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.37036012 eV
energy without entropy = -1559.32020935 energy(sigma->0) = -1559.35364320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1822309E+00 (-0.2165244E+00)
number of electron 909.9999952 magnetization
augmentation part 67.6078058 magnetization
Broyden mixing:
rms(total) = 0.29553E+00 rms(broyden)= 0.29490E+00
rms(prec ) = 0.40924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
2.3554 1.3877 0.8533 0.5393 0.5393 0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41247.18429447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.56834852
PAW double counting = 84348.56597066 -84641.01580437
entropy T*S EENTRO = -0.06973068
eigenvalues EBANDS = -8830.92040142
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.18812919 eV
energy without entropy = -1559.11839851 energy(sigma->0) = -1559.16488563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) : 0.1424850E+00 (-0.1054705E+00)
number of electron 909.9999952 magnetization
augmentation part 67.6123568 magnetization
Broyden mixing:
rms(total) = 0.26703E+00 rms(broyden)= 0.26660E+00
rms(prec ) = 0.37104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0248
2.3180 1.6057 0.9276 0.9276 0.6656 0.4597 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41247.80245936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.54546654
PAW double counting = 84500.99396925 -84793.24267532
entropy T*S EENTRO = -0.02391198
eigenvalues EBANDS = -8830.38381589
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.04564418 eV
energy without entropy = -1559.02173220 energy(sigma->0) = -1559.03767352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) : 0.1392720E+00 (-0.7455339E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6625604 magnetization
Broyden mixing:
rms(total) = 0.17457E+00 rms(broyden)= 0.17369E+00
rms(prec ) = 0.24686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
2.3155 1.6999 0.7628 0.7628 0.7468 0.6151 0.3169 0.2634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41250.09247059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.34022426
PAW double counting = 84662.97925562 -84954.79353256
entropy T*S EENTRO = -0.07681465
eigenvalues EBANDS = -8828.13081680
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.90637216 eV
energy without entropy = -1558.82955751 energy(sigma->0) = -1558.88076728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) : 0.6429531E-03 (-0.4910837E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6524364 magnetization
Broyden mixing:
rms(total) = 0.11698E+00 rms(broyden)= 0.11644E+00
rms(prec ) = 0.17719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9357
2.2627 1.9108 0.9545 0.9545 0.6995 0.6995 0.3331 0.3331 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41251.91814815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.39187479
PAW double counting = 84695.96752515 -84987.81558315
entropy T*S EENTRO = -0.02458630
eigenvalues EBANDS = -8826.37459412
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.90572921 eV
energy without entropy = -1558.88114291 energy(sigma->0) = -1558.89753378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) :-0.9771213E-02 (-0.2433903E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6806819 magnetization
Broyden mixing:
rms(total) = 0.21367E+00 rms(broyden)= 0.21279E+00
rms(prec ) = 0.29828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9085
2.2111 2.0211 0.9683 0.9683 0.7168 0.7168 0.6595 0.2731 0.2751 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41256.48811245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.45899451
PAW double counting = 84723.08149099 -85014.86510593
entropy T*S EENTRO = -0.08837610
eigenvalues EBANDS = -8821.88217401
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.91550042 eV
energy without entropy = -1558.82712432 energy(sigma->0) = -1558.88604172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1473
total energy-change (2. order) : 0.1146157E-01 (-0.4088656E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6577782 magnetization
Broyden mixing:
rms(total) = 0.12626E+00 rms(broyden)= 0.12504E+00
rms(prec ) = 0.18426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9598
2.2537 2.2537 1.2254 0.9180 0.9180 0.9541 0.6235 0.6235 0.2714 0.2583
0.2583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41259.56287007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.51452239
PAW double counting = 84727.17716080 -85018.96990138
entropy T*S EENTRO = -0.02538931
eigenvalues EBANDS = -8818.90534387
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.90403885 eV
energy without entropy = -1558.87864955 energy(sigma->0) = -1558.89557575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) : 0.4127562E-02 (-0.2140387E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6579969 magnetization
Broyden mixing:
rms(total) = 0.10733E+00 rms(broyden)= 0.10723E+00
rms(prec ) = 0.15562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9392
2.3263 2.3263 1.4479 0.9511 0.9511 0.7293 0.7293 0.5019 0.5019 0.2724
0.2663 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41267.28708367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.69744505
PAW double counting = 84717.46088343 -85009.26438426
entropy T*S EENTRO = -0.05973435
eigenvalues EBANDS = -8811.31482005
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.89991129 eV
energy without entropy = -1558.84017694 energy(sigma->0) = -1558.87999984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1076510E-01 (-0.4326207E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6583551 magnetization
Broyden mixing:
rms(total) = 0.54464E-01 rms(broyden)= 0.54253E-01
rms(prec ) = 0.80045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9391
2.4310 2.4310 1.4764 1.0056 0.8463 0.8463 0.7122 0.7122 0.5934 0.3469
0.2673 0.2673 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41270.06119542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.76999338
PAW double counting = 84711.59312488 -85003.39174840
entropy T*S EENTRO = -0.05165906
eigenvalues EBANDS = -8808.61544414
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88914619 eV
energy without entropy = -1558.83748713 energy(sigma->0) = -1558.87192651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.1491070E-02 (-0.9861974E-03)
number of electron 909.9999952 magnetization
augmentation part 67.6636617 magnetization
Broyden mixing:
rms(total) = 0.12764E-01 rms(broyden)= 0.12075E-01
rms(prec ) = 0.18724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
2.5750 2.5750 1.5603 1.1676 0.9325 0.9325 0.9354 0.6601 0.6601 0.5585
0.3764 0.2667 0.2667 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41272.63946306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.82219777
PAW double counting = 84698.15489787 -84989.95229445
entropy T*S EENTRO = -0.07086838
eigenvalues EBANDS = -8806.06990744
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88765512 eV
energy without entropy = -1558.81678674 energy(sigma->0) = -1558.86403233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) :-0.1376210E-02 (-0.9325908E-03)
number of electron 909.9999952 magnetization
augmentation part 67.6661354 magnetization
Broyden mixing:
rms(total) = 0.41419E-01 rms(broyden)= 0.41296E-01
rms(prec ) = 0.58884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
3.0858 2.5540 1.8445 1.4960 0.9100 0.9100 0.8511 0.8511 0.7183 0.7183
0.5796 0.3504 0.2669 0.2669 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41275.72692670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.87741530
PAW double counting = 84677.71032995 -84969.50673073
entropy T*S EENTRO = -0.07340234
eigenvalues EBANDS = -8803.03749938
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88903133 eV
energy without entropy = -1558.81562900 energy(sigma->0) = -1558.86456389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.1394633E-02 (-0.1218707E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6629061 magnetization
Broyden mixing:
rms(total) = 0.69891E-02 rms(broyden)= 0.65656E-02
rms(prec ) = 0.10284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
3.6819 2.4197 2.0679 1.5593 1.0057 1.0057 0.8833 0.8833 0.7142 0.7142
0.6941 0.6108 0.3478 0.2725 0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41277.68103897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.90858159
PAW double counting = 84668.85808562 -84960.66177986
entropy T*S EENTRO = -0.07231630
eigenvalues EBANDS = -8801.10695136
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88763670 eV
energy without entropy = -1558.81532040 energy(sigma->0) = -1558.86353127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1144967E-03 (-0.6495576E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6621620 magnetization
Broyden mixing:
rms(total) = 0.21663E-02 rms(broyden)= 0.21372E-02
rms(prec ) = 0.31244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1086
3.8716 2.4474 2.1021 1.6261 1.0534 1.0147 1.0147 0.9257 0.9257 0.7148
0.7148 0.6816 0.6001 0.3478 0.2725 0.2670 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.51162401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.91499058
PAW double counting = 84667.74779356 -84959.55151563
entropy T*S EENTRO = -0.07049461
eigenvalues EBANDS = -8800.28468366
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88775119 eV
energy without entropy = -1558.81725658 energy(sigma->0) = -1558.86425299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.9393400E-05 (-0.1346636E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6620608 magnetization
Broyden mixing:
rms(total) = 0.36063E-02 rms(broyden)= 0.35918E-02
rms(prec ) = 0.50018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
4.2688 2.4142 2.4142 1.7710 1.4064 1.0591 1.0591 0.9170 0.9170 0.7116
0.7116 0.8261 0.6814 0.6011 0.3478 0.2670 0.2670 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.65948869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.90674921
PAW double counting = 84667.78845699 -84959.58919258
entropy T*S EENTRO = -0.06981413
eigenvalues EBANDS = -8800.13225395
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88776059 eV
energy without entropy = -1558.81794646 energy(sigma->0) = -1558.86448921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.3134832E-05 (-0.1227468E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6625060 magnetization
Broyden mixing:
rms(total) = 0.19577E-02 rms(broyden)= 0.19378E-02
rms(prec ) = 0.28980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2078
4.7265 2.7086 2.3628 1.9673 1.4024 1.0641 1.0641 0.9890 0.9890 0.9134
0.9134 0.7124 0.7124 0.6626 0.6065 0.3477 0.2670 0.2670 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.84086256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.90212507
PAW double counting = 84668.38080814 -84960.17893691
entropy T*S EENTRO = -0.07060392
eigenvalues EBANDS = -8799.94806983
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88775745 eV
energy without entropy = -1558.81715353 energy(sigma->0) = -1558.86422281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1282846E-05 (-0.3060250E-05)
number of electron 909.9999952 magnetization
augmentation part 67.6625060 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.92074277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.90001404
PAW double counting = 84668.83193799 -84960.62988419
entropy T*S EENTRO = -0.07055100
eigenvalues EBANDS = -8799.86631538
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.88775874 eV
energy without entropy = -1558.81720773 energy(sigma->0) = -1558.86424174
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167
(the norm of the test charge is 1.0000)
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6 -56.7663 7 -56.2014 8 -56.5111 9 -55.4382 10 -54.5789
11 -55.2298 12 -54.5781 13 -54.5337 14 -56.3426 15 -56.7297
16 -55.6517 17 -54.8445 18 -54.8267 19 -54.8175 20 -54.5453
21 -60.0847 22 -60.1718 23 -54.6372 24 -55.1547 25 -54.6639
26 -54.4892 27 -56.9902 28 -57.1142 29 -57.3868 30 -57.1785
31 -56.4923 32 -55.6026 33 -55.4013 34 -55.0125 35 -54.8230
36 -57.3911 37 -55.9543 38 -54.4967 39 -54.0454 40 -53.8060
41 -53.7149 42 -53.7828 43 -58.7728 44 -59.2950 45 -54.9643
46 -54.6768 47 -54.3960 48 -54.6484 49 -57.1036 50 -57.0435
51 -56.4919 52 -56.3734 53 -55.9140 54 -55.1920 55 -56.1507
56 -55.0271 57 -54.9154 58 -56.9416 59 -56.0811 60 -54.9064
61 -54.4727 62 -54.0216 63 -54.2602 64 -54.2253 65 -60.2009
66 -59.9970 67 -55.3835 68 -54.0656 69 -55.3966 70 -55.4322
71 -57.0678 72 -57.3183 73 -56.5772 74 -58.3500 75 -55.7714
76 -54.5483 77 -55.0084 78 -54.6664 79 -54.5391 80 -56.0923
81 -55.8489 82 -54.5736 83 -54.3430 84 -54.1720 85 -54.2535
86 -54.0994 87 -59.7440 88 -59.2821 89 -54.6753 90 -54.3386
91 -54.2142 92 -54.4955 93 -56.9743 94 -56.9893 95 -56.4954
96 -56.4060 97 -55.4859 98 -54.3557 99 -55.0421 100 -54.4343
101 -54.2964 102 -56.1339 103 -56.0455 104 -54.8071 105 -54.1888
106 -54.1931 107 -54.1052 108 -53.8264 109 -59.8000 110 -59.7770
111 -37.5573 112 -37.6594 113 -37.5352 114 -37.8886 115 -37.6717
116 -37.7500 117 -37.8983 118 -37.2744 119 -38.0576 120 -37.3829
121 -37.5976 122 -39.5145 123 -41.8491 124 -37.9459 125 -37.4793
126 -37.4507 127 -37.9942 128 -37.8489 129 -38.1073 130 -37.2239
131 -37.1623 132 -36.9413 133 -37.1112 134 -40.2963 135 -37.9414
136 -37.5537 137 -37.6164 138 -37.7934 139 -38.2143 140 -37.9353
141 -38.0835 142 -37.6946 143 -37.0187 144 -37.1675 145 -37.4962
146 -37.4210 147 -40.5581 148 -38.0722 149 -38.0943 150 -38.2144
151 -37.7333 152 -37.7664 153 -37.7422 154 -37.4446 155 -37.6776
156 -37.4563 157 -37.5220 158 -40.7076 159 -37.6925 160 -37.3921
161 -37.2269 162 -37.3392 163 -37.3459 164 -37.4818 165 -37.6844
166 -37.3299 167 -37.7015 168 -37.1868 169 -37.1293 170 -39.5184
171 -75.2259 172 -75.5438 173 -74.8629 174 -75.2372 175 -77.8652
176 -75.6508 177 -74.5497 178 -76.0739 179 -75.8791 180 -77.9250
181 -75.8548 182 -75.7586 183 -75.1391 184 -75.0874 185 -77.6507
186 -76.1788 187 -75.9395 188 -75.2337 189 -78.8145 190 -77.1816
191 -75.7101 192 -75.7698 193 -75.1894 194 -75.0223 195 -77.4462
196 -70.3817 197 -69.6290 198 -70.5753 199 -70.6878 200 -70.8585
201 -69.3295 202 -71.0201 203 -71.1668 204 -70.6444 205 -69.7833
206 -81.8253 207 -81.9142 208 -82.0140 209 -83.6696 210 -77.1842
211 -83.6799 212 -80.6422 213 -82.6322 214 -82.5813 215 -81.2631
216 -81.0397 217 -81.2912 218 -79.7538 219 -83.5402 220 -83.6534
221 -81.6076 222 -82.1034 223 -82.1138 224 -81.3765 225 -81.6408
226 -81.6603 227 -81.0478 228 -81.2918 229 -81.0622 230 -81.7656
231 -81.2790 232 -82.0390 233 -81.5024 234 -81.6409 235 -81.8203
E-fermi : 0.2105 XC(G=0): -7.5071 alpha+bet : -6.2055
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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250 -6.6309 2.00000
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257 -6.4823 2.00000
258 -6.4603 2.00000
259 -6.4460 2.00000
260 -6.3962 2.00000
261 -6.3679 2.00000
262 -6.3633 2.00000
263 -6.3435 2.00000
264 -6.3397 2.00000
265 -6.3245 2.00000
266 -6.3114 2.00000
267 -6.2981 2.00000
268 -6.2654 2.00000
269 -6.2425 2.00000
270 -6.2119 2.00000
271 -6.2073 2.00000
272 -6.1902 2.00000
273 -6.1784 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 1285.80352 1285.80352 1285.80352
Ewald -144.84417 1864.76348 -8092.83010 -1381.50931 196.41432 2211.71661
Hartree 17405.19864 17176.51963 6697.33944 -1561.32838 216.07573 797.26326
E(xc) -4012.76136 -3999.29573 -3994.23696 1.97523 -0.06675 7.99980
Local -29571.47232-31124.50579-10587.66958 3013.20761 -432.63928 -2808.15256
n-local -2467.39240 -2493.39638 -2502.06399 -1.77327 -3.94959 -10.16150
augment 674.70487 675.87806 673.86682 -4.36726 3.18236 -6.30096
Kinetic 16823.39407 16592.87554 16497.42932 -75.33049 21.59094 -201.24068
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3691487 -21.3576678 -22.3615217 -9.1258837 0.6077320 -8.8760179
in kB -4.2208747 -12.2331689 -12.8081528 -5.2270912 0.3480946 -5.0839739
external PRESSURE = -9.7540655 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2797.21
direct lattice vectors reciprocal lattice vectors
14.453551480 -0.183742590 -0.320468290 0.069233679 0.000875221 0.001596796
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length of vectors
14.458271392 14.034402194 13.804450186 0.069257621 0.071279298 0.072517538
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.384E+02 -.661E+02 -.109E+03 -.966E-12 -.142E-11 -.966E-12 -.385E+02 0.661E+02 0.109E+03 0.231E-01 0.120E-01 0.535E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.80127 0.72407 13.11331 -0.035190 0.015169 0.066137
13.17249 0.22757 10.20164 0.358650 -0.533841 0.081337
13.33993 13.19098 11.18700 -0.188678 -0.127667 0.002228
-0.13518 13.59684 12.76930 0.296714 -0.039363 0.094484
0.92848 0.93306 0.69410 0.023189 -0.101672 -0.060970
13.91234 12.92426 -0.09599 0.012951 0.022584 -0.005935
13.64011 -0.10768 8.88345 -0.032590 0.054694 0.245101
13.97466 12.10824 10.30055 -0.002759 0.090891 -0.235238
13.72224 13.75120 2.17505 -0.047349 -0.065401 -0.000800
13.59526 0.93842 2.70181 -0.052199 -0.214814 0.017671
12.73023 1.00252 3.79179 -0.025388 0.135891 -0.133410
13.27769 12.54408 2.72056 0.035761 0.107635 0.043306
12.38400 12.60171 3.76661 -0.109362 -0.032059 -0.149592
11.95762 13.82424 4.27320 -0.020188 0.111055 0.096821
10.17744 0.59762 5.26345 -0.059430 0.054664 -0.013355
10.09593 1.31446 6.48781 -0.008137 0.028645 -0.068804
9.17223 2.36723 6.65830 -0.019721 0.277190 0.011206
9.30455 0.88035 4.23042 0.111531 0.046804 0.170023
8.37849 1.90654 4.41773 -0.154902 -0.004463 -0.103296
8.33435 2.65901 5.60378 -0.014777 0.106815 0.006136
12.55829 2.40353 4.33740 -0.070625 -0.047990 -0.033024
10.89484 0.94433 7.55081 -0.143913 -0.202259 -0.155993
12.11646 6.45361 1.02005 0.021674 0.161943 -0.110892
12.22214 7.90605 1.55498 -0.063347 -0.054210 0.037583
13.20315 8.19243 0.39662 -0.068883 -0.039309 -0.014489
12.88042 6.81955 -0.19585 0.079223 0.231717 -0.134909
11.05022 5.53557 0.66451 0.000203 -0.015237 -0.083945
11.43842 6.86977 12.53388 -0.058608 0.189764 -0.005976
13.03942 8.03322 2.83026 -0.089704 -0.009543 0.126991
0.09431 8.29817 1.36414 -0.148567 0.040960 0.247050
9.46205 5.46552 12.27098 -0.208851 -0.343409 0.048296
8.26330 4.75968 12.80968 -0.030712 0.196810 0.164909
7.56869 3.90432 11.76849 0.021384 -0.069726 -0.013148
9.40180 5.82051 10.88916 0.138514 0.288444 -0.338504
8.48708 5.31303 10.00123 -0.079033 -0.150664 0.269382
7.45667 4.41357 10.40463 0.236952 -0.011473 -0.050196
5.29678 3.74642 9.37221 -0.061104 -0.095958 -0.161537
4.80788 3.01397 8.27314 -0.015877 -0.078125 -0.076074
3.44617 3.04460 7.97290 0.072571 -0.022659 -0.085972
4.38236 4.28266 10.26733 -0.036876 -0.052372 -0.235219
3.03458 4.29947 9.94411 0.045154 0.087466 -0.081888
2.55873 3.76252 8.75417 0.030759 0.077058 -0.064440
7.12869 2.69179 12.12296 -0.062638 0.003735 0.088139
5.58591 1.96701 7.54877 -0.159885 -0.045909 0.126616
10.53896 11.71026 9.91165 -0.100681 -0.269332 0.079990
9.22890 11.91197 10.80028 0.046809 -0.128787 -0.165227
8.45739 11.95923 9.47868 -0.120644 0.250166 -0.323754
9.66339 11.53327 8.65921 -0.123727 -0.088606 0.046029
11.23595 10.39353 10.08778 0.099997 0.022238 -0.545631
9.72183 10.07775 8.32398 -0.070709 0.253427 0.212194
9.08535 13.31189 11.37233 -0.175203 0.073463 0.076818
8.32330 13.44378 9.22868 -0.130987 -0.380372 0.141425
11.34070 8.27134 8.71106 -0.078558 -0.104397 0.007314
12.59639 7.96783 9.18362 -0.001186 0.101301 -0.000165
12.99462 6.63103 9.45577 0.017025 -0.077114 -0.047122
10.62811 7.25729 8.04479 0.012201 -0.204305 -0.133763
11.06378 5.94718 8.18029 0.013929 0.011338 0.031721
12.05357 5.57876 9.10102 -0.069970 0.089095 -0.154933
11.85977 3.66277 10.69947 0.193968 -0.302490 -0.077481
13.06364 3.29302 11.26966 0.336617 -0.220819 -0.042921
13.06297 2.70684 12.54168 0.175266 -0.101920 -0.318918
10.67200 3.18020 11.23955 0.141247 -0.149384 0.177061
10.68067 2.42616 12.42120 -0.112080 0.255286 0.115949
11.87244 2.26550 13.11261 0.287326 0.210209 0.110807
-0.23661 6.97209 10.49377 -0.086856 -0.113844 -0.028198
-0.18518 3.44862 10.70837 -0.053110 0.068916 -0.289594
7.63773 6.14333 13.02302 -0.083679 0.013016 -0.076354
6.84367 5.91079 1.51269 0.181012 0.123374 0.210599
7.81126 7.05658 1.53708 -0.140401 0.128878 0.133918
8.34283 7.26123 0.08071 -0.120921 0.005247 -0.069396
6.83611 6.65297 11.97434 0.037776 -0.020438 0.032073
7.31496 8.51939 13.17462 0.130148 0.093082 0.229725
7.34544 4.82031 2.22540 -0.101488 0.274150 0.038277
8.84805 6.57094 2.50611 -0.273577 -0.029990 -0.099183
6.36159 8.76975 10.80735 0.123069 0.013168 0.068622
6.20291 8.08303 9.59754 0.060848 -0.084137 -0.148429
5.66540 8.67429 8.46629 0.131189 -0.073463 -0.093186
6.08110 10.14053 10.82447 -0.010317 -0.041044 -0.048135
5.60188 10.75497 9.66358 -0.101017 0.009610 -0.039715
5.34032 10.03144 8.49194 0.011394 -0.218848 0.104132
3.68668 10.22918 6.79657 0.139328 -0.102109 -0.095803
3.55559 10.46779 5.42237 -0.149350 0.088441 0.147358
2.34198 10.18462 4.79401 -0.143584 -0.074017 0.042159
2.64709 9.64225 7.51723 0.159427 0.054220 -0.023861
1.47640 9.27648 6.86497 -0.060221 0.185131 0.069045
1.31593 9.56423 5.51128 -0.141924 0.124723 -0.021270
5.47447 7.67127 7.34559 -0.295786 0.145749 0.057322
4.66010 11.12585 4.65934 0.148051 0.066292 0.051172
2.95039 5.54911 2.44552 -0.230839 0.043420 0.350409
4.21013 4.80548 2.96594 0.112131 -0.016927 -0.015079
4.14616 3.87121 1.74767 0.047430 0.016199 0.070547
2.83368 4.58984 1.26258 0.050554 0.009352 0.055884
3.38047 6.86751 1.87162 -0.218357 -0.696816 -0.569658
3.03966 5.44235 0.03656 0.173644 0.331970 0.922687
4.13636 3.91939 4.18891 -0.266561 -0.488457 -1.955628
4.09319 2.46459 2.30766 0.036426 0.587407 0.573427
3.32799 7.93525 13.38502 -0.164681 -0.359222 -0.231598
3.51637 9.14582 0.12725 -0.094758 -0.138100 -0.204788
3.01022 10.36508 13.15723 0.108962 -0.049184 -0.227655
3.40397 7.82471 11.98196 0.119932 0.089817 0.004639
3.28819 8.98331 11.23093 0.036743 -0.179888 -0.140739
3.07411 10.25826 11.74887 -0.153719 -0.062523 -0.131878
3.21685 12.49094 10.68648 0.095891 0.015271 0.004790
2.64954 13.38473 9.72082 -0.096238 -0.406241 0.175031
2.79871 0.69541 10.01709 0.085065 0.187827 -0.005826
4.10017 13.00352 11.63388 -0.199124 -0.050190 0.065220
4.30030 0.33640 11.84977 0.103208 -0.358424 0.088290
3.47013 1.18629 11.13386 0.094546 -0.064853 0.111834
2.95292 11.46943 0.20214 -0.826121 -0.324454 0.133547
2.35378 13.06662 8.26803 0.036741 0.049823 0.256544
1.59583 1.20919 12.56110 -0.082701 -0.054797 -0.013739
12.69696 1.15038 10.49302 -0.102980 0.022529 -0.103006
12.48624 12.70800 11.71579 0.111604 0.193539 0.015686
0.59090 12.80198 12.53322 -0.231554 -0.120456 -0.151624
14.03853 1.84007 2.29217 -0.016335 0.013661 0.056745
13.56598 11.59575 2.27795 0.022345 -0.019949 0.005016
11.91105 11.70252 4.14178 -0.059395 -0.205732 0.199589
9.05280 2.76156 7.68275 0.010215 0.086972 -0.280779
9.34815 0.30145 3.31153 0.012506 0.004010 -0.149211
7.67020 2.14134 3.62166 0.015240 -0.019120 0.034200
7.54863 3.40133 5.73277 0.050189 0.101619 -0.092370
-0.10189 12.30261 8.57589 -0.139273 -0.068002 -0.071685
10.53642 6.97332 3.43078 0.101260 -0.067922 0.167329
11.28978 8.49349 1.58007 0.176712 -0.125927 0.112162
13.06144 9.07589 -0.24673 -0.020210 -0.072480 0.064785
13.39225 6.26181 13.24345 -0.075046 0.095736 0.218466
8.80131 4.12149 -0.08290 -0.108473 0.148788 0.024766
10.15534 6.51140 10.52151 -0.137978 -0.068024 0.044249
8.52105 5.59484 8.95380 -0.076016 0.074488 -0.060752
3.08986 2.40917 7.16491 -0.040310 0.161408 -0.157761
4.68484 4.68966 11.21243 0.120101 0.132246 0.106499
2.36695 4.70268 10.69038 0.184569 0.146282 -0.126870
1.50446 3.81167 8.49308 0.041414 -0.032179 -0.072209
0.69910 8.35164 3.41903 -0.061902 -0.081288 -0.052341
11.26307 12.53914 9.95456 -0.200034 -0.105231 -0.010702
9.01248 11.13414 11.54653 0.182215 0.076593 -0.065826
7.53151 11.42267 9.28603 -0.057814 -0.027398 0.127440
9.78930 12.12246 7.74683 0.179384 -0.050544 -0.080391
13.18717 8.77519 9.60199 0.096775 0.101930 -0.080436
9.69406 7.46159 7.53022 0.012037 0.137101 -0.093232
10.48757 5.11297 7.77049 -0.031609 0.177781 -0.014911
14.02063 2.49687 12.99931 0.096558 0.036688 0.167732
9.75228 3.24935 10.67796 -0.121589 0.056659 -0.324541
9.76005 1.97236 12.83155 0.418419 0.245796 -0.341966
12.21105 1.69791 0.27054 -0.020006 -0.138155 0.261721
8.74815 1.21843 10.18994 0.084737 -0.021049 -0.205082
5.93564 4.92957 13.48632 -0.158436 -0.015999 0.064582
5.82219 6.04437 1.20118 -0.161823 -0.050287 -0.108282
7.42743 8.02967 1.88476 -0.105430 0.053045 0.118556
9.40866 7.55090 0.04400 -0.007517 -0.078915 -0.005101
6.44119 7.03625 9.47449 0.119924 0.132190 0.294070
6.23843 10.70722 11.74451 -0.033142 0.006237 -0.112889
5.39245 11.82485 9.67530 -0.028744 -0.049813 -0.080857
2.20010 10.48899 3.75305 0.052692 -0.164625 0.073146
2.68862 9.62442 8.60098 0.111641 -0.205580 0.044669
0.63809 8.88722 7.45086 0.096563 -0.079499 -0.117571
0.33763 9.38964 5.06750 -0.042598 -0.004753 -0.052488
9.30475 4.71111 3.28837 -0.086642 0.085455 0.072984
2.09928 5.69019 3.13052 0.128573 -0.065094 0.002695
5.08298 5.46016 3.07620 -0.039703 -0.026558 0.103277
4.97531 3.90125 1.04590 -0.137909 -0.092643 0.003512
1.95723 3.94401 1.18278 -0.045447 -0.079334 -0.135587
3.43793 9.18494 1.20498 0.028223 0.405681 0.073444
3.58037 6.90137 11.43133 -0.139161 -0.074883 0.327075
3.35651 8.94269 10.14793 0.076444 -0.285822 0.005170
2.24468 1.37833 9.38293 0.063977 0.032739 -0.074837
4.61917 12.28530 12.27530 0.030817 0.211735 0.008237
4.89533 0.68108 12.69473 -0.066030 0.070480 -0.020341
3.38566 2.23012 11.41430 -0.016799 0.104851 -0.037621
4.15528 1.80301 4.33009 -0.063003 -0.091467 -0.007098
1.34746 1.86125 1.40206 -0.029517 -0.036111 -0.064566
13.04747 12.06519 -0.01778 -0.140778 -0.208113 0.112677
13.70590 0.54231 7.83216 0.141939 -0.118064 -0.040563
0.09280 11.26209 10.96955 -0.073674 0.086367 0.073218
10.98058 13.69373 5.23602 0.007747 -0.057782 0.155539
10.48098 4.63778 1.29245 -0.073609 -0.039357 0.150117
10.95242 7.91792 12.05582 0.050139 -0.156239 0.124197
12.61597 7.95588 3.98592 0.100955 -0.069669 -0.222119
1.15305 8.08309 0.80430 -0.054817 0.084502 0.133383
6.66712 4.02452 9.40438 -0.110351 -0.109901 0.138185
11.99191 10.07348 10.97262 0.202127 -0.023513 0.046472
8.91119 9.43475 7.67767 -0.117177 -0.002716 -0.450779
9.36843 13.65005 12.51088 0.133398 0.139871 0.396462
8.14935 13.90760 8.11343 -0.148804 0.091549 -0.468950
11.88714 4.26647 9.43891 0.196457 -0.011393 -0.123944
6.21674 5.99648 11.12007 -0.066561 0.010975 -0.121429
7.22684 9.64760 13.63070 0.062515 0.113958 -0.099281
7.00566 3.65247 2.43672 -0.054499 -0.079879 0.041927
9.82549 7.35730 2.86927 -0.060788 0.254309 0.059606
4.86079 10.67144 7.38250 -0.165876 -0.049568 -0.107788
3.64484 7.84660 2.53207 0.339682 0.680322 0.613825
2.54501 5.17131 12.69135 -0.238662 -0.057685 -0.690189
4.16610 4.28113 5.33158 -0.095886 0.434524 1.639758
4.15619 1.41376 1.71018 0.057056 -0.563937 -0.258860
2.85248 11.16179 10.70607 0.159308 0.282959 -0.075155
-0.09359 13.91971 1.26024 0.125761 0.013586 -0.035246
13.81951 12.54184 9.01009 -0.151827 0.149523 -0.011979
10.46381 5.85624 13.07195 0.218482 -0.035798 0.000321
-0.08688 8.36997 2.76183 -0.083267 -0.009641 -0.063413
10.85561 9.55858 8.95463 0.017974 0.146949 0.087319
8.75578 0.11050 10.31707 0.037131 -0.103853 0.002990
6.81028 8.05997 11.95649 0.064607 0.231342 0.030620
8.61712 5.34322 2.86837 -0.114242 -0.033185 0.104515
3.49771 6.73795 0.45642 0.017493 0.105841 -0.069994
4.07455 2.60444 3.70643 -0.068956 -0.010072 0.135153
11.47408 3.08075 3.81786 -0.132115 -0.174455 0.084291
13.62907 3.17774 4.01762 0.224131 0.148603 0.079593
12.44221 2.45057 5.69266 0.072205 0.031086 0.066047
11.22198 13.78394 7.71090 -0.257311 0.127381 0.125159
8.75847 2.43930 9.52649 0.003144 -0.056489 0.207893
11.17347 1.70938 8.54689 -0.084027 -0.006416 0.159875
5.24685 4.36704 13.09858 0.211210 0.196038 0.313315
6.48805 1.87626 11.31433 0.078907 -0.150272 -0.082354
7.25417 2.17330 13.34032 -0.031598 -0.037682 -0.126222
5.56017 2.08663 6.17143 0.039361 -0.115417 0.207148
5.01712 0.73619 7.80632 0.291773 0.150664 -0.132946
6.86078 1.90115 7.94169 -0.202577 0.053499 -0.157399
12.09563 5.91754 11.51810 0.072588 0.110916 -0.070910
0.62467 7.83187 9.99505 0.343335 0.109826 -0.100725
0.15632 6.63013 11.68217 -0.211006 -0.060363 -0.010950
14.00028 2.82762 9.10785 0.049618 -0.011566 0.649621
0.78022 2.65859 11.21925 0.176364 -0.191197 -0.042876
0.41498 4.66341 10.51004 -0.317429 0.222455 -0.152484
4.58100 6.72088 7.78529 0.163156 -0.102511 -0.261838
6.65392 7.03358 7.06709 0.088914 -0.246093 0.016237
5.00884 8.13192 6.16310 0.230102 -0.106253 0.075169
4.77296 12.45163 4.99628 0.341807 -0.006208 0.171292
4.41039 11.10910 3.33527 0.073017 -0.148597 -0.391453
5.88811 10.52751 4.83373 -0.289176 0.318649 0.041954
3.89896 11.81217 1.07911 0.408283 0.161975 0.298968
1.79398 11.15363 0.95434 0.590691 0.188663 -0.198362
2.30958 12.64876 13.31837 0.018907 0.032909 0.163670
3.50212 12.72217 7.63831 -0.011401 0.157679 0.038565
2.01124 0.08411 7.51482 -0.034107 0.023511 0.170149
1.49959 12.00708 8.01871 0.132757 -0.125875 0.025372
-----------------------------------------------------------------------------------
total drift: 0.005460 0.008439 -0.010991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1558.8877587356 eV
energy without entropy= -1558.8172077344 energy(sigma->0) = -1558.86424174
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) : 0.1210978E+01 (-0.2527525E+02)
number of electron 910.0000032 magnetization
augmentation part 67.3842267 magnetization
free energy = -0.155767677957E+04 energy without entropy= -0.155761188812E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1347
total energy-change (2. order) :-0.4057786E+00 (-0.1083391E+01)
number of electron 910.0000032 magnetization
augmentation part 67.7090526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
0.7596
free energy = -0.155808255814E+04 energy without entropy= -0.155799633177E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1482
total energy-change (2. order) :-0.1316577E+00 (-0.6023062E+00)
number of electron 910.0000032 magnetization
augmentation part 67.7385794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
0.9745 0.3552
free energy = -0.155821421580E+04 energy without entropy= -0.155826458615E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) : 0.1704668E+00 (-0.1777483E+00)
number of electron 910.0000032 magnetization
augmentation part 67.7681602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5794
1.0074 0.4278 0.3030
free energy = -0.155804374896E+04 energy without entropy= -0.155795218458E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1410
total energy-change (2. order) : 0.1351651E+00 (-0.1283568E+00)
number of electron 910.0000032 magnetization
augmentation part 67.7498366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6785
0.9788 0.9788 0.5585 0.1979
free energy = -0.155790858385E+04 energy without entropy= -0.155792874598E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3330586E-01 (-0.1271551E+00)
number of electron 910.0000033 magnetization
augmentation part 67.7824448 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
1.7504 1.1548 0.3069 0.3069 0.1944
free energy = -0.155794188971E+04 energy without entropy= -0.155786971055E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) : 0.5215423E-01 (-0.7443517E-01)
number of electron 910.0000032 magnetization
augmentation part 67.7763054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.8014 1.2234 0.4132 0.4132 0.2162 0.2162
free energy = -0.155788973548E+04 energy without entropy= -0.155781400682E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4769310E-01 (-0.6393727E-01)
number of electron 910.0000032 magnetization
augmentation part 67.7455409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
1.9660 1.2214 0.4653 0.4653 0.2801 0.2104 0.2104
free energy = -0.155784204238E+04 energy without entropy= -0.155776211233E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1275
total energy-change (2. order) :-0.1166151E-01 (-0.6793071E-02)
number of electron 910.0000032 magnetization
augmentation part 67.7353193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
2.2950 1.0352 1.0352 0.4160 0.4160 0.2108 0.2250 0.2250
free energy = -0.155785370389E+04 energy without entropy= -0.155780335012E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.1147222E-01 (-0.2824114E-02)
number of electron 910.0000032 magnetization
augmentation part 67.7510560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7961
2.2041 1.4905 0.9899 0.9899 0.4160 0.4160 0.2099 0.2241 0.2241
free energy = -0.155784223167E+04 energy without entropy= -0.155776541375E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1191534E-02 (-0.2860288E-03)
number of electron 910.0000032 magnetization
augmentation part 67.7548105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
2.2186 1.8436 1.0408 0.8137 0.8137 0.4128 0.4128 0.2096 0.2243 0.2243
free energy = -0.155784342320E+04 energy without entropy= -0.155776843085E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) : 0.5487784E-04 (-0.4904289E-03)
number of electron 910.0000032 magnetization
augmentation part 67.7562990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
2.4618 1.9105 1.0615 1.0615 0.9327 0.9327 0.4135 0.4135 0.2095 0.2244
0.2244
free energy = -0.155784336832E+04 energy without entropy= -0.155776278057E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.4234091E-04 (-0.1545056E-03)
number of electron 910.0000032 magnetization
augmentation part 67.7526945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.5621 2.0695 1.3281 0.9599 0.9599 0.8675 0.7927 0.4135 0.4135 0.2244
0.2244 0.2095
free energy = -0.155784332598E+04 energy without entropy= -0.155776555762E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) :-0.5382892E-04 (-0.1665915E-04)
number of electron 910.0000032 magnetization
augmentation part 67.7520226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9380
2.6881 2.1412 1.4222 0.9781 0.9781 0.9461 0.7774 0.7774 0.4136 0.4136
0.2244 0.2244 0.2095
free energy = -0.155784337981E+04 energy without entropy= -0.155776502578E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) :-0.4321202E-04 (-0.6827403E-05)
number of electron 910.0000032 magnetization
augmentation part 67.7524153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0329
2.9949 2.4320 1.7424 1.2097 1.0397 1.0397 0.8848 0.8848 0.7476 0.4136
0.4136 0.2244 0.2244 0.2095
free energy = -0.155784342302E+04 energy without entropy= -0.155776556510E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.2630287E-04 (-0.9904540E-05)
number of electron 910.0000032 magnetization
augmentation part 67.7530999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
3.4348 2.4831 1.8558 1.3652 1.0518 1.0518 0.9429 0.8691 0.8691 0.6915
0.4136 0.4136 0.2244 0.2244 0.2095
free energy = -0.155784344933E+04 energy without entropy= -0.155776487101E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.7668139E-05 (-0.1300102E-05)
number of electron 910.0000032 magnetization
augmentation part 67.7530999 magnetization
free energy = -0.155784345700E+04 energy without entropy= -0.155776494666E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -54.2724 2 -54.0610 3 -54.6161 4 -54.6634 5 -56.4084
6 -56.7288 7 -56.1406 8 -56.4436 9 -55.4064 10 -54.5441
11 -55.1935 12 -54.5461 13 -54.5081 14 -56.3110 15 -56.6740
16 -55.5999 17 -54.8149 18 -54.7938 19 -54.7932 20 -54.4907
21 -60.0498 22 -60.1311 23 -54.6045 24 -55.0662 25 -54.5995
26 -54.3972 27 -56.9166 28 -57.0669 29 -57.4017 30 -57.1264
31 -56.4564 32 -55.5424 33 -55.2961 34 -54.9914 35 -54.7684
36 -57.3191 37 -55.8214 38 -54.3294 39 -53.8867 40 -53.6542
41 -53.5475 42 -53.6348 43 -58.7204 44 -59.1605 45 -54.9243
46 -54.6595 47 -54.4350 48 -54.6932 49 -57.0339 50 -57.0499
51 -56.4731 52 -56.3621 53 -55.9044 54 -55.1740 55 -56.0937
56 -54.9914 57 -54.8577 58 -56.8971 59 -56.0013 60 -54.8031
61 -54.3783 62 -53.9235 63 -54.1423 64 -54.1580 65 -60.1395
66 -59.9320 67 -55.2880 68 -54.0075 69 -55.3406 70 -55.3857
71 -56.9699 72 -57.2521 73 -56.4669 74 -58.2742 75 -55.6857
76 -54.4526 77 -54.9277 78 -54.5733 79 -54.4658 80 -56.0065
81 -55.7148 82 -54.4231 83 -54.2020 84 -54.0387 85 -54.1190
86 -53.9707 87 -59.5989 88 -59.1671 89 -54.8844 90 -54.6129
91 -54.4229 92 -54.7031 93 -57.0192 94 -57.0294 95 -56.4900
96 -56.5453 97 -55.5387 98 -54.3456 99 -54.9843 100 -54.4031
101 -54.2595 102 -56.1294 103 -55.9670 104 -54.6666 105 -54.0785
106 -54.0730 107 -53.9907 108 -53.7098 109 -59.7390 110 -59.6643
111 -37.5222 112 -37.3567 113 -37.6582 114 -37.9535 115 -37.5975
116 -37.7028 117 -37.8148 118 -37.4292 119 -37.9333 120 -37.4922
121 -37.5491 122 -39.4354 123 -41.6272 124 -38.0033 125 -37.4992
126 -37.4595 127 -38.0492 128 -38.1771 129 -37.9131 130 -37.1150
131 -36.9082 132 -36.8493 133 -37.0322 134 -40.3008 135 -37.9561
136 -37.6070 137 -37.7029 138 -37.8235 139 -38.2193 140 -37.8994
141 -38.1326 142 -37.5919 143 -36.7858 144 -37.3747 145 -37.3567
146 -37.4307 147 -40.9942 148 -37.9487 149 -38.1294 150 -38.1862
151 -37.7673 152 -37.7472 153 -37.7802 154 -37.4115 155 -37.5956
156 -37.4278 157 -37.5098 158 -40.7584 159 -38.0799 160 -37.6664
161 -37.4363 162 -37.4611 163 -37.1724 164 -37.4533 165 -37.7610
166 -37.2951 167 -37.6736 168 -37.1537 169 -36.9951 170 -40.0968
171 -75.2074 172 -75.4697 173 -74.7946 174 -75.1681 175 -77.8223
176 -75.5654 177 -74.6176 178 -76.2048 179 -75.7742 180 -77.8299
181 -75.6364 182 -75.6504 183 -75.0584 184 -74.9085 185 -77.5800
186 -76.0745 187 -75.9012 188 -75.0613 189 -78.6636 190 -77.1002
191 -75.2578 192 -75.3659 193 -74.2879 194 -74.8061 195 -77.4336
196 -70.3972 197 -69.6363 198 -70.5413 199 -70.6898 200 -70.9942
201 -69.4043 202 -70.9144 203 -71.1491 204 -71.1653 205 -70.5077
206 -81.8577 207 -81.7901 208 -81.9848 209 -83.8178 210 -77.2087
211 -83.4750 212 -80.7311 213 -82.5425 214 -82.6242 215 -81.1044
216 -81.0721 217 -81.1564 218 -79.6386 219 -83.3172 220 -83.6566
221 -81.9097 222 -81.7947 223 -82.0763 224 -81.3339 225 -81.1850
226 -81.6706 227 -80.9917 228 -80.9971 229 -81.1358 230 -81.1285
231 -81.8983 232 -81.9113 233 -81.3674 234 -81.5638 235 -81.6963
E-fermi : 0.2539 XC(G=0): -7.5450 alpha+bet : -6.2711
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.6882 2.00000
2 -29.4301 2.00000
3 -28.5127 2.00000
4 -28.3721 2.00000
5 -28.2080 2.00000
6 -28.2022 2.00000
7 -27.9695 2.00000
8 -27.9443 2.00000
9 -27.8527 2.00000
10 -27.6923 2.00000
11 -27.5650 2.00000
12 -27.4312 2.00000
13 -26.7776 2.00000
14 -26.1350 2.00000
15 -26.0698 2.00000
16 -26.0144 2.00000
17 -25.9963 2.00000
18 -25.8327 2.00000
19 -25.6806 2.00000
20 -25.6676 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 1299.39645 1299.39645 1299.39645
Ewald -230.75300 1910.43680 -8153.90436 -1377.31769 121.80455 2149.35931
Hartree 17343.16712 17196.18678 6679.34500 -1552.27784 216.65387 771.58671
E(xc) -4016.85489 -4003.26157 -3998.41263 1.90695 -0.31477 7.82805
Local -29432.86236-31188.84858-10523.32473 3000.74130 -376.20811 -2725.86577
n-local -2471.88695 -2498.18303 -2505.09190 -1.91957 -2.45554 -9.42639
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 12.6297535 7.7837995 0.7868065 -5.0828564 -8.3933679 -5.5821197
in kB 7.3105001 4.5055089 0.4554284 -2.9421178 -4.8583464 -3.2311071
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2767.95
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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-----------------------------------------------------------------------------------------------
0.307E+02 -.801E+02 -.116E+03 -.136E-11 -.625E-12 -.625E-12 -.306E+02 0.801E+02 0.116E+03 -.232E-01 -.332E-01 0.159E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77311 0.72176 13.05492 0.229360 0.051885 -0.320307
13.15087 0.17749 10.13470 -0.739663 1.569165 0.446430
13.26558 13.10343 11.11310 0.523692 -0.371316 0.007423
-0.16943 13.53716 12.71713 -0.319661 -0.137420 0.015210
0.92520 0.92243 0.68641 0.000808 0.035923 0.124904
13.86788 12.84260 -0.11957 -0.303352 -0.537727 0.016374
13.60189 -0.12902 8.82958 0.271871 -0.069352 -0.589827
13.91194 12.03462 10.21802 -0.148844 -0.212865 0.449584
13.66948 13.66234 2.14174 0.226365 0.148082 -0.243966
13.56552 0.89886 2.66561 0.141434 0.531444 -0.174144
12.70096 0.98128 3.74491 -0.199561 -0.178820 0.139857
13.23085 12.46971 2.68752 -0.043119 -0.619616 -0.010514
12.32954 12.52220 3.72116 -0.346461 -0.020064 0.310557
11.90486 13.74710 4.23817 -0.041847 -0.234255 -0.045275
10.14847 0.57922 5.22018 0.355862 -0.184416 0.323584
10.06598 1.29197 6.43649 -0.325329 0.435744 -0.027474
9.14081 2.35382 6.61185 0.400624 -0.302822 -0.379140
9.28646 0.86182 4.20231 -0.500035 0.004214 -0.872528
8.34674 1.88284 4.37748 0.359827 -0.131953 0.418648
8.30583 2.63757 5.56350 -0.187287 0.144476 -0.303997
12.52349 2.36771 4.29333 0.253352 0.284975 0.028163
10.85593 0.91101 7.48893 -0.139751 0.716432 0.531123
12.08522 6.41052 0.98876 -0.026606 -0.101155 -0.011018
12.18296 7.84609 1.52837 0.142903 -0.022450 -0.050867
13.16379 8.12994 0.37107 0.054833 0.261338 0.194781
12.85232 6.77662 -0.22405 -0.069866 -0.098745 0.035283
11.02194 5.48995 0.63798 0.073332 -0.099337 0.154658
11.38257 6.82891 12.45608 0.528490 -0.783610 0.395041
12.99516 7.97348 2.80062 0.339615 0.043913 -1.253345
0.06895 8.26377 1.37062 0.197678 -0.007177 -0.306608
9.40511 5.40889 12.20043 0.862176 0.559675 -0.330290
8.21703 4.73438 12.74433 -0.389623 -0.238087 -0.111898
7.52951 3.87113 11.70053 0.112752 0.283345 0.092467
9.36350 5.79258 10.80651 -0.618130 -0.775419 1.110891
8.44225 5.26786 9.95346 0.394394 0.600857 -1.181923
7.42958 4.38098 10.34140 -0.582074 -0.627176 0.328735
5.26175 3.71663 9.31225 0.038231 0.093584 0.205282
4.77913 2.98903 8.22313 -0.094882 -0.063493 -0.133284
3.42423 3.02469 7.92627 -0.303187 0.147375 -0.018289
4.34724 4.25444 10.20146 0.372303 0.267821 0.543170
3.00599 4.28037 9.88954 -0.070208 0.109614 -0.114168
2.53334 3.74602 8.70669 0.077680 -0.136450 -0.391574
7.08775 2.66833 12.05889 -0.134495 -0.107465 -0.295382
5.55231 1.94667 7.51028 0.033463 0.263839 -0.166035
10.47819 11.62748 9.85225 -0.035963 0.240040 -0.042807
9.17523 11.83761 10.72743 -0.051349 0.214936 0.069418
8.39911 11.90416 9.40572 -0.026363 -0.651413 0.168921
9.60543 11.46144 8.60551 -0.061109 0.437241 -0.236966
11.18596 10.32923 9.99609 0.947244 -0.377476 1.120641
9.66963 10.02857 8.27951 -0.926489 -0.990619 -0.926340
9.01750 13.24146 11.30893 0.409276 -0.061145 0.939291
8.26242 13.35214 9.17963 -0.397909 1.242083 -1.848383
11.28840 8.20991 8.65179 0.031604 0.205695 0.050273
12.54561 7.91531 9.11949 0.040924 -0.115380 -0.022230
12.94614 6.57509 9.38725 -0.072960 0.270165 -0.234337
10.58439 7.19675 7.98297 -0.228151 0.444777 -0.139939
11.02166 5.90194 8.12485 -0.194059 -0.158528 -0.298269
12.00493 5.53714 9.03054 0.285347 -0.258874 0.247392
11.82485 3.61128 10.62546 0.253990 -0.142719 0.001208
13.03342 3.24488 11.19244 -0.188468 0.175218 -0.626969
13.02376 2.66715 12.44531 0.425520 -0.391442 0.715194
10.63622 3.14048 11.17740 -0.406551 0.416685 -0.873571
10.63191 2.40934 12.35060 1.230157 0.202350 0.380899
11.84016 2.24503 13.03637 -0.345815 -0.039650 0.195579
-0.27260 6.93781 10.44555 0.461445 0.352350 -0.275279
-0.21341 3.43850 10.64608 0.490441 -0.081216 0.941940
7.58691 6.10434 12.94642 0.079688 0.068946 0.179378
6.82818 5.87816 1.50411 -1.170125 0.357463 -0.286675
7.77663 7.01740 1.52312 0.027983 0.170423 -0.078336
8.31064 7.21404 0.06273 0.162477 0.100170 0.255091
6.79331 6.61151 11.90928 -0.223696 0.259834 -0.321673
7.27017 8.47444 13.11290 0.009546 -0.270410 -0.339193
7.31633 4.79887 2.20425 0.046489 -0.811504 0.462769
8.80462 6.52445 2.47457 0.548047 0.551241 0.374046
6.32177 8.72135 10.75052 0.004903 0.004841 -0.313275
6.16385 8.03312 9.53605 0.197770 0.297930 0.458763
5.63148 8.62316 8.41370 0.016933 -0.070532 -0.080296
6.03269 10.08406 10.76265 0.003669 0.101348 0.024218
5.55079 10.69900 9.60846 -0.007658 -0.126492 0.043865
5.29854 9.96800 8.44948 -0.219298 0.321083 -0.376684
3.65629 10.17336 6.75531 -0.156158 -0.117860 0.197193
3.51350 10.42017 5.39940 0.060908 0.184194 -0.575166
2.30371 10.13263 4.77104 0.066690 0.082430 0.013974
2.61900 9.59854 7.47794 -0.179041 -0.185520 0.125102
1.44135 9.24280 6.83525 0.135078 0.143490 -0.016404
1.27913 9.52652 5.48377 -0.194141 0.012316 0.122526
5.42416 7.63533 7.30563 0.628747 -0.538349 -0.127620
4.63084 11.07209 4.63329 -0.547116 -0.000064 -0.315319
2.91992 5.52167 2.44646 0.516352 -0.351087 -0.466601
4.19476 4.77607 2.94452 -0.128995 0.432292 -0.609500
4.13173 3.84746 1.73596 -0.037605 0.159123 -0.264121
2.82092 4.56501 1.25487 -0.330153 -0.377757 0.403022
3.34867 6.79785 1.83038 1.113362 4.318772 2.958014
3.03305 5.42873 0.07582 -0.655939 -1.241945 -4.643394
4.10250 3.87153 4.06875 0.133411 2.430092 8.522917
4.07983 2.47461 2.31746 0.134497 -3.815298 -2.674044
3.27582 7.87865 13.30739 -0.014886 0.783213 0.298818
3.48915 9.09252 0.11158 -0.080577 -0.169875 0.205420
2.96754 10.31327 13.08170 -0.230731 0.000600 0.228805
3.36810 7.78982 11.92194 0.069182 -0.629970 -0.294070
3.24772 8.93052 11.16774 -0.046250 0.407126 -0.042404
3.02144 10.20600 11.68429 0.020684 0.014196 -0.539982
3.17373 12.43221 10.63334 -0.172271 -0.101435 -0.090961
2.59813 13.30279 9.68145 -0.164683 0.953069 0.057515
2.77900 0.69738 9.96580 0.121501 -0.682690 -0.021322
4.03881 12.93789 11.57778 0.356542 -0.197723 0.360642
4.27657 0.31112 11.79181 -0.132183 0.565109 0.038512
3.44692 1.17286 11.08194 0.090644 0.139266 0.103293
2.88682 11.39813 0.20374 1.582769 0.404016 -0.029564
2.31242 13.00834 8.23973 0.005711 -0.218754 -0.062914
1.56428 1.19984 12.50003 0.029583 0.041406 -0.047722
12.65153 1.12395 10.41693 0.296069 -0.788238 -0.271181
12.42755 12.63964 11.64159 -0.303081 -0.089716 0.289382
0.53206 12.74054 12.46894 0.039017 -0.343572 -0.224974
14.00887 1.80665 2.25903 -0.055055 -0.109343 0.070927
13.52066 11.51882 2.24446 -0.001315 0.045847 0.062639
11.86070 11.61954 4.11212 0.040323 -0.029524 0.068588
9.02044 2.73763 7.61785 -0.027690 0.330952 0.306195
9.32802 0.28322 3.27217 0.019978 0.143249 0.104800
7.64872 2.11711 3.59297 -0.305131 0.044730 -0.366178
7.52281 3.37786 5.68868 -0.062156 0.193871 -0.072001
-0.14711 12.24668 8.53481 -0.235862 0.088319 0.026102
10.50604 6.92017 3.40472 -0.273155 0.134110 -0.120047
11.26242 8.42924 1.55868 -0.170092 0.067104 0.096230
13.02416 9.00812 -0.26516 -0.045234 0.178743 -0.091057
13.33248 6.21552 13.16953 0.095020 0.004126 0.083188
8.77518 4.09408 -0.09684 -0.046392 0.000563 0.338193
10.10196 6.46188 10.45765 0.585887 0.608757 -0.346122
8.47770 5.55905 8.89496 -0.165058 -0.073338 0.290589
3.06567 2.40147 7.11912 -0.104568 0.022178 -0.315254
4.65430 4.66806 11.15811 -0.015503 -0.079867 -0.346266
2.34397 4.68597 10.63147 0.055129 0.213992 0.018382
1.48158 3.79165 8.44836 -0.051068 -0.024885 -0.145230
0.67319 8.31024 3.40059 0.072448 -0.077486 0.043313
11.19478 12.45927 9.88940 -0.138460 -0.028599 0.007332
8.96572 11.07354 11.47532 0.043147 -0.197438 0.091382
7.47900 11.35833 9.23723 -0.183765 -0.098450 0.003000
9.74631 12.04949 7.69106 0.150050 -0.109872 -0.025774
13.13794 8.71810 9.53111 0.182906 0.238789 -0.003548
9.65227 7.41823 7.47444 -0.045947 0.056307 -0.148098
10.44642 5.08042 7.71563 -0.190787 -0.128246 -0.128316
13.97568 2.46303 12.92244 0.064718 0.040958 0.063383
9.70615 3.22090 10.59601 0.416249 -0.033437 0.032181
9.73837 1.95880 12.73865 -0.457235 -0.163410 0.130605
12.18793 1.66099 0.25982 0.096261 0.058064 0.006109
8.71817 1.19695 10.11751 0.038228 0.108219 -0.196913
5.88521 4.89776 13.41733 0.755024 0.701519 0.535150
5.79209 6.00471 1.18062 0.405135 -0.096058 0.031351
7.39262 7.98335 1.86928 -0.143034 0.243530 0.167468
9.37985 7.49638 0.02735 -0.039886 -0.068163 0.038777
6.40674 7.00085 9.43425 0.211960 -0.371283 0.113083
6.18595 10.65036 11.67515 0.000131 0.125753 0.102915
5.34314 11.76172 9.61865 -0.096625 0.179880 -0.091317
2.17283 10.43144 3.73663 0.001278 -0.086499 -0.216990
2.65624 9.56837 8.55993 0.165334 -0.172221 0.082974
0.61157 8.84416 7.41094 -0.102594 -0.137116 0.082969
0.30825 9.34825 5.04228 -0.253032 -0.030049 -0.141467
9.27167 4.67755 3.26042 0.049529 -0.079957 0.147550
2.08594 5.65856 3.11316 -0.409031 0.041939 0.529553
5.05754 5.42581 3.05846 0.201604 0.187163 0.213436
4.95193 3.87052 1.03270 0.002085 -0.104236 -0.137543
1.94256 3.91939 1.16777 0.038131 -0.077030 -0.198297
3.41464 9.15786 1.19785 0.061790 0.173393 -0.186611
3.53447 6.86225 11.38891 -0.074674 -0.239407 0.132408
3.31990 8.88473 10.09659 0.109147 -0.296813 -0.375681
2.22469 1.37081 9.33234 -0.036130 0.151606 -0.164266
4.56827 12.23448 12.21246 0.112857 -0.046925 0.160906
4.86033 0.67390 12.62665 0.122614 0.032245 0.216274
3.35475 2.22046 11.35421 0.069850 0.016583 0.043459
4.13470 1.78347 4.30253 -0.048902 -0.130675 0.292900
1.33797 1.84901 1.39031 0.173290 0.371996 0.240954
12.99839 11.97786 -0.03454 0.213394 0.161636 0.007559
13.67673 0.50955 7.76934 0.021450 0.095141 0.050299
0.04801 11.21806 10.92395 0.093084 -0.051699 -0.005112
10.92914 13.61100 5.20115 -0.033389 0.015393 0.062775
10.45053 4.59609 1.27521 -0.038316 0.041371 0.079640
10.90147 7.85668 11.98746 -0.549005 1.083185 -0.452660
12.57961 7.89451 3.93495 -0.405659 -0.151714 1.332922
1.13204 8.04966 0.80593 -0.242161 0.100092 0.215076
6.62704 3.99029 9.35621 0.157906 -0.048304 -0.089251
11.94463 10.00707 10.90387 -0.403785 0.303522 -0.841693
8.86043 9.37752 7.60573 0.665918 0.599174 0.300989
9.31227 13.58092 12.45710 -0.138790 -0.081757 -0.398562
8.08904 13.83677 8.04057 0.107722 -0.661634 1.194621
11.85345 4.22610 9.36849 0.121968 -0.213281 -0.133994
6.17264 5.96046 11.05262 -0.072703 -0.019923 -0.141931
7.17601 9.59893 13.55139 0.098657 0.787223 0.367228
6.98116 3.61981 2.41524 -0.115331 0.237948 -0.052255
9.78866 7.31922 2.84199 0.011921 -0.205116 0.221897
4.81202 10.61410 7.33592 0.471523 -0.029268 0.290818
3.63625 7.83833 2.54423 -0.724574 -3.145924 -2.007580
2.49691 5.14270 12.59597 0.413911 1.070360 3.615506
4.13726 4.27611 5.37880 -0.358860 -1.725091 -6.054471
4.14696 1.37290 1.68249 -0.105565 2.765892 1.744507
2.81540 11.12242 10.64949 -0.044423 -0.692707 -0.069209
-0.11576 13.85966 1.25466 -0.120056 -0.210764 0.267021
13.75136 12.46928 8.94455 0.180236 -0.430135 -0.609918
10.42372 5.81085 12.99360 -0.530132 -0.488626 -0.252898
-0.11147 8.33333 2.74731 0.037416 0.041945 0.401934
10.80581 9.50450 8.89913 -0.159385 -0.282747 -0.393290
8.72533 0.08990 10.25391 -0.131376 0.001556 -0.088990
6.76618 8.02447 11.89167 0.143720 -0.314262 0.191143
8.58334 5.30242 2.84519 -0.222043 0.086412 0.027474
3.47980 6.70699 0.44543 -0.197873 -0.598272 0.288998
4.05342 2.58537 3.68881 -0.140566 -0.381434 -0.506084
11.43764 3.03785 3.78387 -0.147178 -0.047948 -0.023351
13.60596 3.14590 3.97854 -0.045572 0.075696 0.067464
12.41189 2.41872 5.64733 0.079368 -0.026976 0.132399
11.15271 13.70958 7.66281 0.083672 -0.671880 0.136503
8.72343 2.41067 9.47708 -0.034769 -0.053187 0.157647
11.13373 1.68172 8.49519 -0.181894 -0.160400 -0.110651
5.21699 4.34910 13.04446 -0.716870 -0.569117 -0.183116
6.45793 1.85006 11.24684 -0.017565 -0.247991 -0.211032
7.21331 2.15004 13.26007 0.016429 -0.242883 0.472718
5.53849 2.06229 6.14317 -0.066991 0.017024 -0.433196
5.00798 0.73174 7.75503 -0.217530 -0.683067 0.163429
6.82262 1.88354 7.88543 0.424549 0.147111 0.192723
12.04876 5.87569 11.44051 0.065274 -0.019153 -0.190726
0.60738 7.80286 9.94414 -0.104922 -0.274518 0.094898
0.11222 6.59934 11.62857 -0.083383 -0.072131 0.258081
13.95954 2.78957 9.07208 -0.287189 -0.484847 -0.873443
0.76213 2.63767 11.16459 0.112110 0.103124 -0.069861
0.37117 4.65421 10.45432 -0.022016 0.392915 -0.154798
4.55518 6.67886 7.72945 -0.237641 -0.323558 -0.011093
6.62210 6.97933 7.02418 -0.124559 0.002835 0.149869
4.98589 8.08252 6.13029 -0.069981 0.245149 -0.502270
4.74976 12.38839 4.97440 0.246796 0.318559 0.099308
4.38039 11.04540 3.29450 0.074724 -0.044580 0.110946
5.83671 10.48626 4.80417 0.397887 -0.113414 0.157254
3.88859 11.76096 1.08285 -0.350582 -0.201492 -0.391589
1.79709 11.11050 0.93850 -0.699087 -0.271549 0.604643
2.25901 12.59222 13.26246 -0.149531 0.165347 -0.028562
3.45850 12.66835 7.60030 0.089207 0.161998 0.041785
1.99269 0.08205 7.48484 -0.083978 0.149792 0.151960
1.46662 11.94657 7.98188 -0.066829 -0.243991 0.015414
-----------------------------------------------------------------------------------
total drift: 0.005324 0.013728 -0.000918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1557.8434569959 eV
energy without entropy= -1557.7649466641 energy(sigma->0) = -1557.81728689
d Force =-0.9959683E+00[-0.326E+01, 0.127E+01] d Energy =-0.1044302E+01 0.483E-01
d Force = 0.7487874E+02[ 0.603E+02, 0.895E+02] d Ewald = 0.1013108E+03-0.264E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 1.044302 1 .order 0.873604 -1.545124 3.292332
(g-gl).g = 0.155E+01 g.g = 0.155E+01 gl.gl = 0.000E+00
g(Force) = 0.127E+01 g(Stress)= 0.274E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.27701 (harmonic = 0.31941) maximal distance =0.02191294
next E = -1559.098135 (d E = -0.21038)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.1211747E+01 (-0.1315604E+02)
number of electron 909.9999982 magnetization
augmentation part 67.9676994 magnetization
free energy = -0.155905519647E+04 energy without entropy= -0.155897463630E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) :-0.1573565E+00 (-0.4662025E+00)
number of electron 909.9999982 magnetization
augmentation part 67.7485384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9164
0.9164
free energy = -0.155921255297E+04 energy without entropy= -0.155919911148E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.2097426E+00 (-0.4388824E+00)
number of electron 909.9999983 magnetization
augmentation part 67.7432525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
1.1448 0.1694
free energy = -0.155942229561E+04 energy without entropy= -0.155943182448E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3136776E+00 (-0.4058116E+00)
number of electron 909.9999983 magnetization
augmentation part 67.6576775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
1.2068 0.7285 0.1484
free energy = -0.155910861802E+04 energy without entropy= -0.155906139665E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) :-0.1366378E-01 (-0.7278109E-01)
number of electron 909.9999983 magnetization
augmentation part 67.6584693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
1.4320 1.1558 0.1518 0.3160
free energy = -0.155912228180E+04 energy without entropy= -0.155907951106E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1374
total energy-change (2. order) : 0.9418905E-02 (-0.2714657E-01)
number of electron 909.9999982 magnetization
augmentation part 67.6794394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.6239 1.1498 0.1516 0.3138 0.3138
free energy = -0.155911286290E+04 energy without entropy= -0.155904784680E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1601828E-01 (-0.1308264E-01)
number of electron 909.9999983 magnetization
augmentation part 67.6874898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
2.1601 0.9461 0.9461 0.4030 0.1516 0.2397
free energy = -0.155909684462E+04 energy without entropy= -0.155903265528E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.2270622E-02 (-0.2011174E-02)
number of electron 909.9999983 magnetization
augmentation part 67.6813565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8344
2.2071 1.0492 1.0492 0.7126 0.4330 0.1516 0.2385
free energy = -0.155909457399E+04 energy without entropy= -0.155901908677E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) :-0.6163949E-03 (-0.8474830E-03)
number of electron 909.9999983 magnetization
augmentation part 67.6800663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7884
2.2325 1.1438 1.1438 0.7525 0.4252 0.1516 0.2394 0.2184
free energy = -0.155909519039E+04 energy without entropy= -0.155903078814E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1302
total energy-change (2. order) : 0.7606252E-03 (-0.3854835E-03)
number of electron 909.9999983 magnetization
augmentation part 67.6807490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8265
2.2746 1.4274 1.0999 0.8075 0.8075 0.4248 0.1516 0.2387 0.2069
free energy = -0.155909442976E+04 energy without entropy= -0.155902099138E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.5507404E-04 (-0.3382396E-04)
number of electron 909.9999983 magnetization
augmentation part 67.6816330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9042
2.4414 1.8087 1.0845 0.9891 0.9891 0.7024 0.4300 0.1516 0.2386 0.2069
free energy = -0.155909437469E+04 energy without entropy= -0.155902181318E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1329
total energy-change (2. order) : 0.6373056E-04 (-0.9731202E-05)
number of electron 909.9999983 magnetization
augmentation part 67.6826779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9614
2.5524 2.1115 1.2250 1.0927 0.9381 0.9381 0.6898 0.4302 0.1516 0.2386
0.2069
free energy = -0.155909431096E+04 energy without entropy= -0.155902198488E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) : 0.2488184E-04 (-0.4153667E-05)
number of electron 909.9999983 magnetization
augmentation part 67.6829280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0118
2.8318 2.2463 1.2832 1.1958 1.0200 1.0200 0.7590 0.7590 0.4300 0.1516
0.2386 0.2068
free energy = -0.155909428608E+04 energy without entropy= -0.155902213590E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 807
total energy-change (2. order) : 0.8772593E-05 (-0.1432830E-05)
number of electron 909.9999983 magnetization
augmentation part 67.6829280 magnetization
free energy = -0.155909427730E+04 energy without entropy= -0.155902191680E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167
(the norm of the test charge is 1.0000)
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E-fermi : 0.2214 XC(G=0): -7.5178 alpha+bet : -6.2236
k-point 1 : 0.0000 0.0000 0.0000
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534 6.3908 0.00000
535 6.3938 0.00000
536 6.4087 0.00000
537 6.4558 0.00000
538 6.4789 0.00000
539 6.5015 0.00000
540 6.5071 0.00000
541 6.5290 0.00000
542 6.5890 0.00000
543 6.6311 0.00000
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545 6.6640 0.00000
546 6.6844 0.00000
547 6.6881 0.00000
548 6.7342 0.00000
549 6.7663 0.00000
550 6.8229 0.00000
551 6.8660 0.00000
552 6.8763 0.00000
553 6.8812 0.00000
554 6.9208 0.00000
555 6.9527 0.00000
556 6.9748 0.00000
557 7.0319 0.00000
558 7.0465 0.00000
559 7.0598 0.00000
560 7.1102 0.00000
561 7.1275 0.00000
562 7.1764 0.00000
563 7.1845 0.00000
564 7.2217 0.00000
565 7.2459 0.00000
566 7.3054 0.00000
567 7.3081 0.00000
568 7.3551 0.00000
569 7.3606 0.00000
570 7.4138 0.00000
571 7.4435 0.00000
572 7.4667 0.00000
573 7.5567 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
9.983 13.271 -0.002 0.002 -0.002 0.006 -0.008 0.006
13.271 17.640 -0.003 0.003 -0.002 0.008 -0.010 0.007
-0.002 -0.003 -4.138 -0.001 -0.002 8.097 0.001 0.003
0.002 0.003 -0.001 -4.140 0.001 0.001 8.100 -0.001
-0.002 -0.002 -0.002 0.001 -4.138 0.003 -0.001 8.097
0.006 0.008 8.097 0.001 0.003 -17.968 -0.001 -0.001
-0.008 -0.010 0.001 8.100 -0.001 -0.001 -17.972 -0.000
0.006 0.007 0.003 -0.001 8.097 -0.001 -0.000 -17.969
total augmentation occupancy for first ion, spin component: 1
7.879 -3.446 -0.176 0.279 -0.073 -0.033 0.054 -0.021
-3.446 1.572 0.134 -0.197 0.071 0.020 -0.033 0.016
-0.176 0.134 1.523 0.088 0.295 0.119 0.019 0.047
0.279 -0.197 0.088 1.727 -0.158 0.019 0.156 -0.021
-0.073 0.071 0.295 -0.158 1.474 0.047 -0.021 0.113
-0.033 0.020 0.119 0.019 0.047 0.011 0.002 0.005
0.054 -0.033 0.019 0.156 -0.021 0.002 0.015 -0.002
-0.021 0.016 0.047 -0.021 0.113 0.005 -0.002 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1289.54725 1289.54725 1289.54725
Ewald -168.75317 1875.94609 -8110.76808 -1380.45833 175.67577 2194.78955
Hartree 17387.43365 17180.94376 6692.40848 -1558.91687 216.49175 790.27744
E(xc) -4013.81231 -4000.31092 -3995.30686 1.95630 -0.13339 7.95344
Local -29532.18773-31140.30631-10570.06762 3009.88066 -417.58155 -2785.87464
n-local -2468.57296 -2494.69009 -2502.84210 -1.81402 -3.49966 -9.97011
augment 674.51473 675.65281 673.78408 -4.37074 3.20628 -6.24342
Kinetic 16829.72746 16598.97216 16505.45948 -74.38179 23.39281 -198.97432
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1030996 -14.2452506 -17.7853636 -8.1047936 -2.4479889 -8.0420522
in kB -1.2081132 -8.1831005 -10.2166977 -4.6557511 -1.4062329 -4.6197097
external PRESSURE = -6.5359705 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2789.09
direct lattice vectors reciprocal lattice vectors
14.447751763 -0.191031219 -0.327362475 0.069264002 0.000912217 0.001633802
-0.186119847 14.016166998 0.064643171 0.000936298 0.071360089 -0.000319520
-0.325988341 0.065992543 13.783220285 0.001640684 -0.000313012 0.072592288
length of vectors
14.452722585 14.017551735 13.787232675 0.069289274 0.071366946 0.072611501
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.132E+03 0.362E+03 -.419E+02 -.161E+03 -.400E+03 0.408E+01 0.291E+02 0.375E+02 0.377E+02 -.192E-02 -.207E-02 0.100E-02
-.665E+02 0.394E+03 -.531E+03 0.713E+02 -.417E+03 0.586E+03 -.484E+01 0.235E+02 -.546E+02 -.119E-02 -.731E-02 0.262E-02
0.159E+02 0.103E+02 0.510E+03 -.165E+02 -.527E+01 -.560E+03 0.644E+00 -.513E+01 0.494E+02 -.317E-02 0.102E-02 -.809E-04
0.590E+02 0.278E+03 0.131E+03 -.794E+02 -.324E+03 -.122E+03 0.206E+02 0.466E+02 -.932E+01 -.168E-02 0.266E-03 -.253E-02
-.201E+03 0.499E+02 0.148E+03 0.257E+03 -.544E+02 -.130E+03 -.564E+02 0.458E+01 -.184E+02 -.499E-02 0.194E-02 -.162E-02
-.110E+03 0.118E+01 -.490E+01 0.122E+03 -.181E+02 -.112E+02 -.122E+02 0.170E+02 0.160E+02 0.393E-02 0.906E-03 -.592E-02
-.186E+03 -.203E+03 0.342E+03 0.226E+03 0.241E+03 -.364E+03 -.398E+02 -.386E+02 0.226E+02 -.178E-02 -.991E-02 -.317E-02
-.141E+03 -.691E+02 -.249E+03 0.161E+03 0.518E+02 0.308E+03 -.195E+02 0.172E+02 -.586E+02 -.140E-02 0.146E-02 -.158E-01
-.262E+02 0.209E+02 0.519E+03 0.154E+02 -.396E+02 -.569E+03 0.107E+02 0.185E+02 0.508E+02 0.436E-02 0.593E-02 -.609E-03
-.245E+03 0.158E+03 -.164E+03 0.284E+03 -.189E+03 0.184E+03 -.392E+02 0.316E+02 -.203E+02 0.275E-02 0.397E-02 -.587E-02
-.190E+03 -.248E+03 0.188E+03 0.213E+03 0.291E+03 -.194E+03 -.237E+02 -.427E+02 0.629E+01 0.878E-03 0.870E-02 -.675E-02
0.318E+03 0.225E+03 0.111E+03 -.353E+03 -.262E+03 -.949E+02 0.345E+02 0.368E+02 -.158E+02 -.515E-02 -.144E-02 -.792E-02
-.404E+03 0.131E+03 0.340E+03 0.448E+03 -.154E+03 -.352E+03 -.438E+02 0.233E+02 0.116E+02 -.593E-02 -.148E-02 -.744E-02
0.330E+02 0.373E+02 0.473E+03 -.520E+02 -.194E+02 -.523E+03 0.192E+02 -.179E+02 0.501E+02 -.121E-02 -.345E-02 -.400E-02
-.143E+03 -.381E+03 0.147E+03 0.147E+03 0.432E+03 -.134E+03 -.410E+01 -.505E+02 -.131E+02 0.563E-02 -.434E-02 -.517E-02
-.109E+03 -.449E+02 0.286E+03 0.100E+03 0.447E+02 -.341E+03 0.907E+01 0.402E-01 0.543E+02 0.986E-02 0.305E-03 0.429E-03
-.550E+03 0.103E+03 0.183E+03 0.597E+03 -.126E+03 -.176E+03 -.472E+02 0.231E+02 -.674E+01 0.191E-02 -.117E-02 -.532E-02
-.429E+03 -.160E+03 -.342E+03 0.470E+03 0.175E+03 0.379E+03 -.400E+02 -.149E+02 -.373E+02 0.116E-01 0.813E-03 0.673E-02
0.284E+03 0.680E+02 -.382E+03 -.323E+03 -.791E+02 0.408E+03 0.397E+02 0.112E+02 -.256E+02 0.696E-02 -.217E-03 0.285E-02
-.400E+02 -.231E+03 -.905E+02 0.292E+02 0.278E+03 0.642E+02 0.107E+02 -.466E+02 0.265E+02 0.720E-02 -.231E-02 0.226E-02
-.215E+03 0.165E+02 0.312E+03 0.262E+03 -.291E+02 -.338E+03 -.472E+02 0.128E+02 0.258E+02 0.201E-02 -.284E-02 -.356E-02
0.205E+03 -.277E+03 0.469E+03 -.226E+03 0.319E+03 -.498E+03 0.215E+02 -.414E+02 0.286E+02 0.386E-02 0.646E-03 0.268E-03
0.328E+03 0.281E+03 0.291E+03 -.354E+03 -.320E+03 -.302E+03 0.264E+02 0.394E+02 0.108E+02 0.486E-02 -.385E-02 -.220E-02
-----------------------------------------------------------------------------------------------
0.363E+02 -.699E+02 -.111E+03 0.125E-11 -.387E-11 0.205E-11 -.363E+02 0.699E+02 0.111E+03 0.299E-01 0.743E-02 -.892E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.79347 0.72343 13.09713 0.035512 0.024078 -0.035486
13.16651 0.21374 10.18307 0.055451 0.046872 0.188202
13.31935 13.16675 11.16654 0.001682 -0.187696 -0.000560
-0.14468 13.58030 12.75482 0.127285 -0.063815 0.072715
0.92758 0.93013 0.69198 0.016351 -0.066783 -0.014893
13.90002 12.90163 -0.10252 -0.074585 -0.131626 0.000953
13.62951 -0.11360 8.86850 0.049641 0.018300 0.025353
13.95729 12.08784 10.27772 -0.045669 0.013192 -0.052765
13.70763 13.72659 2.16583 0.025642 -0.008725 -0.064816
13.58704 0.92749 2.69178 0.001016 -0.011713 -0.035764
12.72212 0.99663 3.77882 -0.073017 0.050904 -0.058166
13.26471 12.52346 2.71140 0.014961 -0.087842 0.026390
12.36892 12.57970 3.75404 -0.174709 -0.028630 -0.023441
11.94300 13.80286 4.26348 -0.025760 0.015938 0.057782
10.16942 0.59252 5.25146 0.049840 -0.008878 0.074458
10.08764 1.30823 6.47360 -0.095615 0.140119 -0.057925
9.16351 2.36349 6.64543 0.095834 0.119225 -0.089229
9.29952 0.87521 4.22261 -0.050481 0.032389 -0.110984
8.36971 1.89998 4.40660 -0.016464 -0.038738 0.036008
8.32645 2.65306 5.59262 -0.061912 0.117606 -0.077754
12.54866 2.39362 4.32520 0.019883 0.042835 -0.017634
10.88408 0.93513 7.53369 -0.138526 0.043986 0.035020
12.10780 6.44166 1.01139 0.008950 0.090823 -0.081326
12.21129 7.88945 1.54761 -0.008459 -0.046405 0.013318
13.19225 8.17513 0.38955 -0.036330 0.040047 0.040147
12.87263 6.80763 -0.20365 0.036992 0.145454 -0.086532
11.04239 5.52294 0.65717 0.020016 -0.037187 -0.021572
11.42295 6.85843 12.51233 0.094580 -0.059523 0.096256
13.02716 8.01668 2.82204 0.020971 0.003303 -0.230503
0.08728 8.28865 1.36591 -0.052192 0.027499 0.102784
9.44630 5.44988 12.25144 0.077786 -0.097936 -0.055433
8.25047 4.75265 12.79156 -0.123237 0.079796 0.087594
7.55784 3.89513 11.74967 0.046187 0.026514 0.016069
9.39119 5.81273 10.86630 -0.053850 0.007818 0.060117
8.47466 5.30054 9.98797 0.043690 0.048674 -0.130452
7.44916 4.40453 10.38711 0.019256 -0.173707 0.050839
5.28709 3.73818 9.35562 -0.036211 -0.046183 -0.063034
4.79992 3.00707 8.25930 -0.037716 -0.073606 -0.090309
3.44009 3.03908 7.95999 -0.030132 0.023931 -0.065625
4.37264 4.27485 10.24912 0.075296 0.037369 -0.018358
3.02666 4.29417 9.92900 0.013564 0.092978 -0.091155
2.55169 3.75794 8.74102 0.045264 0.018003 -0.153510
7.11735 2.68530 12.10521 -0.081247 -0.028049 -0.012616
5.57660 1.96139 7.53810 -0.110373 0.030066 0.044635
10.52214 11.68736 9.89519 -0.083371 -0.132613 0.045673
9.21405 11.89139 10.78011 0.020510 -0.033517 -0.100255
8.44125 11.94395 9.45851 -0.096654 0.024373 -0.189981
9.64735 11.51339 8.64433 -0.105517 0.048803 -0.033216
11.22212 10.37571 10.06244 0.336008 -0.101577 -0.092680
9.70735 10.06410 8.31164 -0.314204 -0.085494 -0.100195
9.06656 13.29238 11.35477 -0.014823 0.038193 0.316115
8.30645 13.41845 9.21509 -0.208706 0.054364 -0.438648
11.32622 8.25434 8.69464 -0.048778 -0.018962 0.019510
12.58232 7.95327 9.16586 0.011742 0.042107 -0.005822
12.98120 6.61554 9.43680 -0.008235 0.016537 -0.099491
10.61601 7.24054 8.02768 -0.052202 -0.029282 -0.134876
11.05211 5.93465 8.16493 -0.041381 -0.034761 -0.058006
12.04010 5.56722 9.08152 0.024682 -0.005416 -0.046315
11.85011 3.64853 10.67897 0.212203 -0.259305 -0.055091
13.05527 3.27969 11.24826 0.190905 -0.116023 -0.196648
13.05212 2.69585 12.51501 0.242727 -0.176979 -0.044738
10.66208 3.16921 11.22231 -0.018057 0.002303 -0.106977
10.66715 2.42148 12.40164 0.246500 0.234650 0.189173
11.86347 2.25979 13.09147 0.111481 0.141416 0.132681
-0.24657 6.96261 10.48042 0.069345 0.021458 -0.096255
-0.19299 3.44581 10.69115 0.093097 0.008499 0.007777
7.62366 6.13253 13.00181 -0.039079 0.028854 -0.008737
6.83936 5.90173 1.51028 -0.188936 0.185490 0.078324
7.80166 7.04572 1.53321 -0.094265 0.137159 0.077223
8.33392 7.24816 0.07575 -0.044500 0.031983 0.018753
6.82426 6.64149 11.95632 -0.031383 0.057009 -0.061896
7.30254 8.50693 13.15749 0.097126 -0.004320 0.074885
7.33736 4.81434 2.21955 -0.062146 -0.017451 0.151096
8.83604 6.55808 2.49740 -0.049440 0.131100 0.029965
6.35055 8.75633 10.79159 0.091214 0.009957 -0.034152
6.19210 8.06921 9.58052 0.098571 0.018752 0.017681
5.65601 8.66012 8.45173 0.098844 -0.073059 -0.089703
6.06770 10.12489 10.80735 -0.006079 -0.001967 -0.027576
5.58773 10.73947 9.64832 -0.074955 -0.027458 -0.017118
5.32875 10.01389 8.48017 -0.051451 -0.071737 -0.029146
3.67827 10.21372 6.78515 0.061375 -0.103821 -0.016025
3.54392 10.45460 5.41600 -0.088807 0.114174 -0.047181
2.33139 10.17023 4.78765 -0.087883 -0.031343 0.033988
2.63931 9.63013 7.50635 0.068086 -0.010356 0.016137
1.46668 9.26713 6.85673 -0.006832 0.173088 0.045456
1.30574 9.55377 5.50367 -0.155397 0.093998 0.016722
5.46053 7.66131 7.33453 -0.034276 -0.049361 -0.002796
4.65199 11.11094 4.65211 -0.032870 0.043071 -0.051486
2.94194 5.54152 2.44575 -0.033536 -0.068957 0.129787
4.20587 4.79733 2.96000 0.044440 0.065361 -0.136071
4.14216 3.86463 1.74442 0.022985 0.058120 -0.007066
2.83014 4.58296 1.26043 -0.052600 -0.087440 0.145943
3.37173 6.84830 1.86027 0.212205 0.914293 0.527915
3.03777 5.43853 0.04732 -0.079568 -0.147072 -0.821548
4.12711 3.90620 4.15586 -0.128699 0.580785 1.882846
4.08944 2.46730 2.31031 0.071329 -0.756402 -0.375404
3.31357 7.91962 13.36355 -0.122147 -0.045545 -0.091276
3.50885 9.13108 0.12294 -0.091351 -0.149607 -0.092938
2.99840 10.35073 13.13633 0.017637 -0.037331 -0.107692
3.39402 7.81503 11.96533 0.104133 -0.106542 -0.070564
3.27700 8.96871 11.21344 0.014585 -0.019847 -0.113429
3.05953 10.24379 11.73100 -0.105962 -0.042783 -0.241040
3.20490 12.47467 10.67176 0.020005 -0.018606 -0.022328
2.63532 13.36208 9.70990 -0.112930 -0.032660 0.148074
2.79323 0.69593 10.00288 0.095297 -0.057835 -0.012577
4.08318 12.98535 11.61834 -0.048666 -0.086276 0.143567
4.29373 0.32943 11.83370 0.036926 -0.112727 0.072213
3.46369 1.18257 11.11946 0.093432 -0.009068 0.109596
2.93465 11.44975 0.20260 -0.202318 -0.131915 0.169106
2.34230 13.05047 8.26016 0.029576 -0.024135 0.170989
1.58710 1.20661 12.54419 -0.052664 -0.029048 -0.022450
12.68439 1.14306 10.47196 0.012558 -0.215220 -0.156387
12.46996 12.68904 11.69523 0.002522 0.117757 0.086857
0.57462 12.78498 12.51544 -0.156813 -0.181161 -0.170790
14.03031 1.83081 2.28299 -0.027206 -0.020172 0.060856
13.55343 11.57444 2.26867 0.015607 -0.001539 0.021070
11.89711 11.67956 4.13354 -0.031730 -0.157235 0.164036
9.04384 2.75492 7.66481 0.000705 0.151680 -0.127051
9.34258 0.29640 3.30065 0.014227 0.043115 -0.078589
7.66425 2.13463 3.61371 -0.069926 -0.002483 -0.072641
7.54148 3.39481 5.72057 0.019216 0.126711 -0.086780
-0.11440 12.28713 8.56452 -0.166187 -0.025021 -0.043924
10.52800 6.95860 3.42353 -0.004640 -0.011987 0.085902
11.28220 8.47570 1.57412 0.083202 -0.073841 0.107556
13.05112 9.05713 -0.25184 -0.027066 -0.004585 0.022302
13.37568 6.24898 13.22295 -0.028215 0.070717 0.181017
8.79407 4.11389 -0.08676 -0.091509 0.109188 0.109698
10.14056 6.49770 10.50382 0.046540 0.106257 -0.057681
8.50904 5.58492 8.93751 -0.100484 0.033658 0.039671
3.08316 2.40702 7.15225 -0.057471 0.123748 -0.201111
4.67637 4.68366 11.19737 0.081983 0.073029 -0.020856
2.36057 4.69802 10.67407 0.148950 0.164729 -0.086690
1.49813 3.80613 8.48070 0.015984 -0.030074 -0.092411
0.69193 8.34019 3.41393 -0.024769 -0.079947 -0.025948
11.24417 12.51704 9.93652 -0.182958 -0.084130 -0.005904
8.99952 11.11734 11.52680 0.144421 0.002133 -0.024073
7.51696 11.40485 9.27250 -0.093248 -0.046946 0.092351
9.77739 12.10224 7.73138 0.171386 -0.066845 -0.065604
13.17353 8.75936 9.58236 0.120576 0.139744 -0.059349
9.68248 7.44956 7.51478 -0.004351 0.115015 -0.108472
10.47616 5.10394 7.75529 -0.074353 0.095074 -0.045352
14.00816 2.48748 12.97799 0.089268 0.037723 0.140240
9.73952 3.24147 10.65530 0.032794 0.032749 -0.223849
9.75403 1.96856 12.80584 0.191903 0.142115 -0.217381
12.20464 1.68770 0.26754 0.011472 -0.084119 0.190763
8.73985 1.21248 10.16989 0.071846 0.015071 -0.202999
5.92167 4.92077 13.46721 0.070693 0.162255 0.182244
5.81386 6.03339 1.19550 -0.000451 -0.064293 -0.069148
7.41778 8.01684 1.88047 -0.115461 0.104795 0.131806
9.40068 7.53581 0.03939 -0.016481 -0.075900 0.006955
6.43162 7.02642 9.46330 0.143828 -0.003045 0.243344
6.22390 10.69147 11.72531 -0.024024 0.038756 -0.053984
5.37880 11.80737 9.65961 -0.047382 0.012762 -0.083615
2.19255 10.47307 3.74849 0.038354 -0.143162 -0.005501
2.67965 9.60891 8.58960 0.126409 -0.196240 0.056056
0.63075 8.87530 7.43981 0.041591 -0.094884 -0.062211
0.32950 9.37818 5.06052 -0.100626 -0.011482 -0.076983
9.29558 4.70181 3.28063 -0.050025 0.040504 0.093470
2.09558 5.68143 3.12571 -0.009393 -0.037118 0.139927
5.07593 5.45065 3.07128 0.023343 0.029448 0.132234
4.96884 3.89275 1.04225 -0.099670 -0.095886 -0.034231
1.95318 3.93720 1.17864 -0.022686 -0.078793 -0.152974
3.43145 9.17739 1.20299 0.037722 0.342678 0.001846
3.56765 6.89055 11.41954 -0.121641 -0.120197 0.273548
3.34638 8.92666 10.13370 0.084997 -0.288485 -0.097202
2.23914 1.37624 9.36892 0.036765 0.065421 -0.099360
4.60506 12.27119 12.25789 0.052648 0.141352 0.050128
4.88563 0.67908 12.67588 -0.013891 0.059663 0.045138
3.37709 2.22744 11.39766 0.006981 0.080678 -0.015553
4.14959 1.79761 4.32246 -0.059194 -0.097503 0.074736
1.34484 1.85787 1.39882 0.025346 0.074442 0.019139
13.03388 12.04103 -0.02243 -0.041933 -0.104626 0.084046
13.69782 0.53324 7.81475 0.108396 -0.060043 -0.015928
0.08039 11.24989 10.95691 -0.027796 0.047637 0.052575
10.96633 13.67082 5.22634 -0.003488 -0.037670 0.129953
10.47254 4.62624 1.28766 -0.064182 -0.017401 0.131560
10.93831 7.90097 12.03686 -0.104890 0.165265 -0.025402
12.60591 7.93888 3.97182 -0.030716 -0.090056 0.181954
1.14722 8.07382 0.80474 -0.109060 0.088917 0.156984
6.65602 4.01506 9.39103 -0.034995 -0.091845 0.076036
11.97880 10.05508 10.95356 0.025123 0.071406 -0.207472
8.89715 9.41890 7.65780 0.107492 0.169164 -0.242167
9.35284 13.63088 12.49593 0.058910 0.077706 0.173815
8.13267 13.88797 8.09331 -0.071200 -0.128481 0.023623
11.87781 4.25528 9.41941 0.175624 -0.066324 -0.127270
6.20453 5.98650 11.10140 -0.067922 0.001589 -0.127780
7.21276 9.63410 13.60874 0.073256 0.294742 0.027921
6.99888 3.64344 2.43077 -0.070435 0.008963 0.015582
9.81528 7.34673 2.86171 -0.040011 0.126101 0.106506
4.84730 10.65557 7.36961 0.004129 -0.046011 0.000353
3.64238 7.84422 2.53535 -0.015896 -0.619986 -0.267519
2.53173 5.16340 12.66502 -0.027753 0.322874 0.732992
4.15802 4.27970 5.34447 -0.195321 -0.490358 -1.536299
4.15367 1.40250 1.70254 0.002782 0.511867 0.383476
2.84219 11.15084 10.69040 0.104940 0.026056 -0.074389
-0.09974 13.90307 1.25869 0.059306 -0.046718 0.046650
13.80063 12.52173 8.99195 -0.059985 -0.008183 -0.171949
10.45270 5.84366 13.05024 0.012333 -0.159223 -0.068851
-0.09369 8.35983 2.75782 -0.050271 0.004146 0.056576
10.84180 9.54358 8.93925 -0.025635 0.039820 -0.030702
8.74735 0.10480 10.29957 -0.007806 -0.075895 -0.019942
6.79805 8.05011 11.93853 0.085579 0.082402 0.073033
8.60777 5.33193 2.86194 -0.144338 -0.000898 0.082381
3.49275 6.72936 0.45338 -0.051759 -0.104056 0.044910
4.06869 2.59916 3.70153 -0.085079 -0.032582 -0.034174
11.46400 3.06889 3.80844 -0.134852 -0.140372 0.055151
13.62265 3.16890 4.00678 0.147457 0.127606 0.077249
12.43380 2.44174 5.68009 0.074304 0.015312 0.084316
11.20279 13.76334 7.69758 -0.167868 -0.082770 0.126492
8.74875 2.43137 9.51278 -0.006664 -0.055582 0.195068
11.16246 1.70172 8.53255 -0.111420 -0.051003 0.083348
5.23855 4.36204 13.08354 -0.021560 0.004737 0.189001
6.47972 1.86901 11.29564 0.051953 -0.177444 -0.117803
7.24286 2.16686 13.31810 -0.018699 -0.091561 0.033469
5.55416 2.07990 6.16358 0.011782 -0.081430 0.037890
5.01458 0.73493 7.79211 0.157590 -0.065260 -0.054928
6.85022 1.89628 7.92613 -0.033613 0.077599 -0.062295
12.08264 5.90593 11.49661 0.070618 0.075338 -0.103955
0.61987 7.82381 9.98094 0.214354 -0.003092 -0.044526
0.14412 6.62162 11.66733 -0.176881 -0.063984 0.059223
13.98896 2.81708 9.09787 -0.032260 -0.123873 0.276946
0.77521 2.65281 11.20411 0.152701 -0.105596 -0.054346
0.40285 4.66085 10.49464 -0.236278 0.267250 -0.152415
4.57386 6.70924 7.76985 0.054964 -0.160313 -0.193450
6.64511 7.01858 7.05520 0.020689 -0.172492 0.055837
5.00248 8.11823 6.15399 0.148415 -0.011271 -0.076195
4.76652 12.43410 4.99018 0.316371 0.081477 0.150790
4.40210 11.09147 3.32402 0.073304 -0.119299 -0.251458
5.87387 10.51606 4.82555 -0.110970 0.205995 0.071658
3.89605 11.79795 1.08010 0.172470 0.051597 0.082618
1.79482 11.14164 0.94995 0.303688 0.081357 -0.025544
2.29556 12.63309 13.30286 -0.029743 0.070223 0.110055
3.49003 12.70724 7.62778 0.016339 0.159061 0.039430
2.00610 0.08354 7.50649 -0.048148 0.059557 0.165070
1.49046 11.99033 8.00850 0.077110 -0.158716 0.023337
-----------------------------------------------------------------------------------
total drift: 0.010798 0.003731 -0.014308
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1559.0942773045 eV
energy without entropy= -1559.0219168014 energy(sigma->0) = -1559.07015714
d Force = 0.1264041E+01[ 0.154E+00, 0.237E+01] d Energy = 0.1250820E+01 0.132E-01
d Force =-0.5160714E+02[-0.591E+02,-0.441E+02] d Ewald =-0.7064714E+02 0.190E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.3408383E+00 (-0.1305294E+02)
number of electron 910.0000043 magnetization
augmentation part 67.5133288 magnetization
free energy = -0.155943512437E+04 energy without entropy= -0.155938862632E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1347
total energy-change (2. order) :-0.2962259E-01 (-0.6263551E+00)
number of electron 910.0000044 magnetization
augmentation part 67.9126124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5174
0.5174
free energy = -0.155946474696E+04 energy without entropy= -0.155940684437E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) :-0.6909387E-02 (-0.8513609E+00)
number of electron 910.0000044 magnetization
augmentation part 67.9048056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7218
1.2070 0.2367
free energy = -0.155947165635E+04 energy without entropy= -0.155952361382E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1329
total energy-change (2. order) : 0.6808577E-01 (-0.1171783E+00)
number of electron 910.0000043 magnetization
augmentation part 67.9447644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
1.2981 0.2915 0.2642
free energy = -0.155940357057E+04 energy without entropy= -0.155931430656E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1048700E+00 (-0.7853394E-01)
number of electron 910.0000044 magnetization
augmentation part 67.9322177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6814
1.4667 0.6872 0.3741 0.1975
free energy = -0.155929870057E+04 energy without entropy= -0.155930704589E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1374
total energy-change (2. order) : 0.4487053E-01 (-0.4079837E-01)
number of electron 910.0000044 magnetization
augmentation part 67.9387039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7050
1.7427 0.9214 0.4064 0.2491 0.2054
free energy = -0.155925383004E+04 energy without entropy= -0.155921554206E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) : 0.3802544E-01 (-0.3554719E-01)
number of electron 910.0000044 magnetization
augmentation part 67.9467612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
1.8571 1.0230 0.4262 0.4262 0.2161 0.2236
free energy = -0.155921580459E+04 energy without entropy= -0.155913972198E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1302
total energy-change (2. order) :-0.8950102E-04 (-0.5034437E-02)
number of electron 910.0000044 magnetization
augmentation part 67.9401536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
1.9682 1.1445 0.5121 0.5121 0.3260 0.2080 0.2348
free energy = -0.155921589409E+04 energy without entropy= -0.155912838026E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) : 0.1601583E-02 (-0.1184763E-02)
number of electron 910.0000044 magnetization
augmentation part 67.9307737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7829
2.2090 1.1140 1.1140 0.6078 0.4705 0.3064 0.2079 0.2338
free energy = -0.155921429251E+04 energy without entropy= -0.155913958808E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.6554760E-04 (-0.1537238E-03)
number of electron 910.0000044 magnetization
augmentation part 67.9322945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8419
2.2597 1.4353 1.2065 0.8975 0.5171 0.5171 0.3022 0.2079 0.2341
free energy = -0.155921422696E+04 energy without entropy= -0.155913755026E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) :-0.9629250E-04 (-0.1423434E-03)
number of electron 910.0000044 magnetization
augmentation part 67.9318660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8782
2.2982 1.9095 1.0201 0.9173 0.9173 0.4878 0.4878 0.3024 0.2078 0.2341
free energy = -0.155921432326E+04 energy without entropy= -0.155913971542E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 1302
total energy-change (2. order) :-0.3186738E-05 (-0.1579331E-03)
number of electron 910.0000044 magnetization
augmentation part 67.9322314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
2.3101 1.9975 1.0262 1.0262 0.8449 0.8449 0.4684 0.4684 0.2078 0.2341
0.3024
free energy = -0.155921432644E+04 energy without entropy= -0.155913755897E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2183038E-04 (-0.5769658E-04)
number of electron 910.0000044 magnetization
augmentation part 67.9305154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
2.4691 1.8717 1.4650 1.0419 1.0419 0.7767 0.7767 0.4645 0.4645 0.2078
0.2341 0.3025
free energy = -0.155921434827E+04 energy without entropy= -0.155913891492E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1113
total energy-change (2. order) :-0.5084107E-04 (-0.2010915E-04)
number of electron 910.0000044 magnetization
augmentation part 67.9308451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9901
2.4111 2.4111 1.8629 0.9979 0.9979 1.0102 0.7566 0.7566 0.4613 0.4613
0.2078 0.2341 0.3025
free energy = -0.155921439911E+04 energy without entropy= -0.155913805435E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.3668106E-04 (-0.1090945E-04)
number of electron 910.0000044 magnetization
augmentation part 67.9306959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
2.9483 2.4410 1.4634 1.4634 1.0024 1.0024 0.8773 0.8773 0.6573 0.2078
0.2341 0.3025 0.4607 0.4607
free energy = -0.155921443580E+04 energy without entropy= -0.155913882168E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.1418780E-04 (-0.3652520E-05)
number of electron 910.0000044 magnetization
augmentation part 67.9310753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0811
3.4018 2.4012 1.7000 1.7000 1.0279 1.0279 0.9150 0.8670 0.8670 0.6423
0.2078 0.2341 0.3025 0.4608 0.4608
free energy = -0.155921444998E+04 energy without entropy= -0.155913842439E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.6039860E-05 (-0.4295827E-06)
number of electron 910.0000044 magnetization
augmentation part 67.9310753 magnetization
free energy = -0.155921445602E+04 energy without entropy= -0.155913843535E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -54.2420 2 -54.0383 3 -54.6075 4 -54.6389 5 -56.3680
6 -56.7176 7 -56.1349 8 -56.4454 9 -55.3746 10 -54.5030
11 -55.1599 12 -54.5164 13 -54.4810 14 -56.2801 15 -56.6498
16 -55.5855 17 -54.7926 18 -54.7615 19 -54.7470 20 -54.4802
21 -60.0204 22 -60.1157 23 -54.5736 24 -55.0538 25 -54.5810
26 -54.3813 27 -56.8836 28 -57.0375 29 -57.3564 30 -57.1124
31 -56.4075 32 -55.5019 33 -55.2789 34 -54.9308 35 -54.7199
36 -57.3016 37 -55.8714 38 -54.3923 39 -53.9509 40 -53.7045
41 -53.6174 42 -53.6971 43 -58.7142 44 -59.1974 45 -54.8156
46 -54.5614 47 -54.3303 48 -54.6033 49 -56.9801 50 -57.0186
51 -56.4043 52 -56.3143 53 -55.8462 54 -55.1280 55 -56.0521
56 -54.9462 57 -54.8115 58 -56.8509 59 -55.9824 60 -54.7930
61 -54.3726 62 -53.9091 63 -54.1217 64 -54.1444 65 -60.1270
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96 -56.2636 97 -55.3747 98 -54.2483 99 -54.9020 100 -54.2988
101 -54.1868 102 -56.0399 103 -55.9410 104 -54.6405 105 -54.0649
106 -54.0389 107 -53.9662 108 -53.6948 109 -59.7003 110 -59.6415
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121 -37.5887 122 -39.5088 123 -41.6247 124 -37.9976 125 -37.4913
126 -37.4592 127 -38.0174 128 -38.0011 129 -37.9987 130 -37.1988
131 -37.0063 132 -36.9313 133 -37.0887 134 -40.3623 135 -37.8987
136 -37.5227 137 -37.6522 138 -37.7896 139 -38.1822 140 -37.9060
141 -38.1385 142 -37.6330 143 -36.8302 144 -37.3108 145 -37.3316
146 -37.3173 147 -40.7858 148 -37.9392 149 -38.0996 150 -38.1655
151 -37.7490 152 -37.7297 153 -37.7544 154 -37.4389 155 -37.6097
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161 -37.1713 162 -37.2089 163 -37.1888 164 -37.5007 165 -37.7145
166 -37.2474 167 -37.6962 168 -37.1515 169 -37.0102 170 -39.4583
171 -75.1461 172 -75.4919 173 -74.7935 174 -75.1731 175 -77.8006
176 -75.5239 177 -74.4976 178 -76.0528 179 -75.7799 180 -77.8590
181 -75.6845 182 -75.7370 183 -75.0630 184 -75.0235 185 -77.5348
186 -76.0524 187 -75.7984 188 -75.0672 189 -78.6746 190 -77.1293
191 -75.6157 192 -75.6601 193 -75.0726 194 -74.9144 195 -77.4058
196 -70.3676 197 -69.6224 198 -70.5482 199 -70.7118 200 -70.8667
201 -69.2234 202 -70.9145 203 -71.1163 204 -70.6388 205 -69.6917
206 -81.8280 207 -81.7669 208 -81.9535 209 -83.7313 210 -77.2123
211 -83.5425 212 -80.6367 213 -82.5485 214 -82.5852 215 -81.1566
216 -81.0872 217 -81.1617 218 -79.6336 219 -83.3487 220 -83.6306
221 -81.9071 222 -81.8377 223 -82.0892 224 -81.4045 225 -81.2357
226 -81.7163 227 -80.9602 228 -81.0256 229 -81.1242 230 -81.1272
231 -81.9304 232 -81.8204 233 -81.3545 234 -81.5250 235 -81.6807
E-fermi : 0.2787 XC(G=0): -7.5553 alpha+bet : -6.2924
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
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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 1303.81387 1303.81387 1303.81387
Ewald -286.93430 1853.86677 -8079.49263 -1370.69641 192.80072 2166.56088
Hartree 17304.38631 17173.76697 6713.43641 -1544.96582 210.46144 768.97326
E(xc) -4019.84754 -4006.36584 -4001.31710 1.89392 -0.08377 7.86468
Local -29342.19289-31114.11978-10618.91190 2987.41045 -423.46474 -2735.63332
n-local -2475.46129 -2502.08149 -2511.74081 -2.33925 -4.23319 -10.24344
augment 674.70731 675.35349 673.80730 -4.38477 3.12289 -6.05213
Kinetic 16859.58894 16636.61933 16546.66766 -68.78571 24.46623 -191.13787
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 18.0604133 20.8533168 26.2627943 -1.8675863 3.0695904 0.3320631
in kB 10.4894765 12.1115930 15.2534141 -1.0846929 1.7828161 0.1928620
external PRESSURE = 12.6181612 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2758.57
direct lattice vectors reciprocal lattice vectors
14.432657702 -0.223041528 -0.358039453 0.069348578 0.001076111 0.001799442
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length of vectors
14.438820870 13.954197916 13.716205927 0.069380266 0.071699964 0.073003057
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.326E+02 -.806E+02 -.111E+03 0.682E-12 0.909E-12 0.398E-12 -.325E+02 0.806E+02 0.111E+03 -.167E-01 -.166E-01 0.589E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.76196 0.71525 13.02652 0.113473 -0.059143 -0.189291
13.13941 0.16775 10.10897 -0.319988 0.753388 0.056051
13.24456 13.06205 11.07356 0.358610 -0.055827 -0.017466
-0.19193 13.51077 12.68864 -0.348736 -0.251226 -0.066470
0.92407 0.91845 0.68386 0.078292 0.181092 0.222995
13.85264 12.80641 -0.13759 0.054594 -0.224463 0.019174
13.59554 -0.14508 8.79833 0.173249 -0.073972 -0.318584
13.88909 11.99996 10.18044 -0.153895 -0.214937 0.244691
13.65578 13.62973 2.11662 0.095868 0.030300 0.003052
13.56232 0.88553 2.64588 0.011875 0.368804 -0.047774
12.69362 0.96708 3.72451 -0.088351 -0.160038 0.061945
13.21654 12.43426 2.66526 -0.164857 -0.294737 0.107117
12.30848 12.49072 3.69775 -0.165026 -0.144545 0.171976
11.88695 13.71432 4.21425 -0.099109 -0.201548 -0.037478
10.14521 0.56587 5.20328 0.072654 -0.122670 -0.092361
10.05491 1.28308 6.41255 -0.084902 0.212622 0.094321
9.13599 2.34095 6.58600 0.139363 -0.043115 -0.290562
9.27844 0.85095 4.17925 -0.183852 -0.042295 -0.385885
8.34155 1.86914 4.36278 0.093033 -0.075603 0.003499
8.29572 2.62716 5.54083 -0.023767 0.106869 -0.125546
12.51834 2.35299 4.27197 0.220029 0.253427 0.057020
10.84392 0.90013 7.46676 -0.076095 0.322579 0.348223
12.07807 6.39164 0.97089 -0.048287 -0.223518 0.037824
12.17415 7.82181 1.51086 0.096889 0.075454 -0.108355
13.15475 8.10796 0.35631 0.060280 0.315705 0.110587
12.84642 6.75839 -0.24040 -0.109194 -0.188902 0.056409
11.01664 5.47041 0.62416 0.034516 -0.146142 0.219871
11.36842 6.79926 12.42206 0.094612 -0.067344 -0.145220
12.98641 7.94916 2.76972 -0.046491 -0.056029 0.272866
0.05946 8.25210 1.36584 0.024190 0.063920 -0.262563
9.39345 5.38702 12.16308 0.406679 0.266357 -0.158074
8.19610 4.71574 12.71159 -0.143523 -0.096901 -0.111959
7.51632 3.85540 11.66987 -0.022963 0.060534 0.162645
9.34434 5.76855 10.77994 -0.180560 -0.314453 0.560082
8.43026 5.25168 9.91641 0.018403 0.171056 -0.553227
7.41405 4.35703 10.31494 -0.177194 -0.178933 0.096878
5.24870 3.70176 9.28689 0.092262 0.130619 0.279452
4.76729 2.97487 8.19876 -0.163462 0.043842 -0.054467
3.41208 3.01501 7.90476 -0.200868 0.035999 -0.173049
4.33688 4.24199 10.17740 0.134998 0.174500 0.292917
2.99278 4.26999 9.86306 0.143622 0.108234 -0.036800
2.52310 3.73461 8.68065 -0.077080 -0.037479 -0.288089
7.07135 2.65178 12.02638 -0.076140 -0.120800 -0.167060
5.54070 1.93718 7.49013 0.208069 0.054528 -0.206924
10.45571 11.59479 9.81936 -0.001309 0.181546 -0.051488
9.15427 11.80782 10.69086 -0.066460 0.205336 0.172358
8.37655 11.87401 9.37060 -0.003773 -0.494796 0.175509
9.58367 11.43541 8.57328 -0.038479 0.152401 -0.198006
11.17849 10.29590 9.96372 -0.221733 0.203558 0.099992
9.64106 9.99620 8.24431 0.145551 -0.080336 -0.111139
8.99549 13.21031 11.28414 0.152366 -0.212635 -0.151874
8.23460 13.32756 9.13048 0.019337 0.299841 0.209995
11.27128 8.18447 8.62165 0.028621 0.239145 0.015490
12.52980 7.88919 9.08651 0.045333 0.002508 -0.039146
12.93040 6.55117 9.35086 0.064658 0.273040 -0.181229
10.56785 7.17427 7.95078 -0.121528 0.325699 -0.076534
11.00655 5.87849 8.09378 -0.116310 -0.005793 -0.212036
11.99262 5.51324 8.99924 0.154269 -0.248097 0.110713
11.81740 3.58384 10.59092 -0.082384 0.017632 -0.199713
13.02352 3.22120 11.15013 -0.056164 -0.060995 -0.000960
13.01679 2.64028 12.40929 0.125857 -0.208345 0.453435
10.62049 3.12298 11.13863 0.064073 0.311663 -0.524204
10.62824 2.39714 12.32165 0.639265 0.238915 -0.000107
11.82692 2.22858 13.00294 0.089589 -0.093190 0.314251
-0.28527 6.92578 10.41919 0.324197 0.258607 -0.202040
-0.22245 3.42896 10.62727 0.431313 -0.054520 0.786268
7.56828 6.08415 12.91203 -0.044099 0.016621 0.154878
6.81210 5.86867 1.49323 -0.616089 0.006313 -0.067545
7.76622 7.00354 1.51155 0.011668 0.158320 -0.046668
8.30310 7.19726 0.05321 0.181743 0.136365 0.310052
6.77430 6.59317 11.87435 -0.135661 0.130230 -0.187778
7.25224 8.44906 13.07759 -0.014651 0.426737 -0.056698
7.30819 4.78098 2.19647 -0.057989 -0.193737 0.160371
8.79677 6.51127 2.46092 0.280064 0.273030 0.344936
6.30570 8.69884 10.71806 0.032757 0.128668 -0.053285
6.15045 8.01353 9.51050 0.196711 0.091897 0.221247
5.61793 8.60013 8.38596 -0.003728 0.015440 -0.005340
6.01298 10.05998 10.73128 -0.000519 0.098764 0.047380
5.52987 10.67353 9.57983 -0.018184 -0.014577 0.057053
5.27918 9.94487 8.42177 -0.106465 0.148633 -0.289869
3.64140 10.14980 6.73480 -0.149252 -0.011591 0.079808
3.49676 10.40336 5.37799 0.101246 0.103838 -0.381253
2.28785 10.11372 4.75621 -0.004448 0.094731 -0.081952
2.60405 9.57845 7.45774 -0.078162 -0.171248 0.169568
1.42666 9.23023 6.81774 -0.049211 0.012061 0.003813
1.26062 9.51189 5.46874 -0.142432 0.032104 0.051339
5.41170 7.61311 7.28248 0.654241 -0.481583 -0.163212
4.61338 11.05116 4.61283 -0.390059 0.107285 -0.274358
2.91340 5.50709 2.43810 0.508633 0.119056 -0.441617
4.18803 4.76681 2.92786 -0.252404 0.082633 0.391299
4.12680 3.83949 1.72614 -0.194742 -0.196668 -0.048107
2.81291 4.55201 1.25284 -0.126119 -0.072434 -0.131437
3.35065 6.82581 1.84639 -0.329808 -0.996977 -0.090994
3.02316 5.40938 0.03038 -0.017446 0.029307 1.295486
4.09257 3.88731 4.14589 0.016362 -0.606303 -1.816628
4.07766 2.43192 2.28825 -0.094788 1.240602 0.555609
3.25302 7.86069 13.27399 -0.004316 0.197092 0.382721
3.47798 9.07211 0.10278 -0.081762 0.240495 0.245631
2.94530 10.28947 13.04731 -0.257685 -0.017146 0.176001
3.35243 7.76571 11.88961 -0.036501 -0.145451 -0.131677
3.22913 8.91119 11.13632 0.008946 0.051324 -0.112738
2.99850 10.18284 11.64665 0.067639 0.041193 -0.165309
3.15199 12.40634 10.60356 -0.104604 -0.130229 0.058075
2.57333 13.28028 9.65845 -0.114292 0.613736 -0.048585
2.77177 0.68554 9.94312 -0.025701 -0.195893 -0.017252
4.01599 12.90820 11.55082 0.268148 -0.058251 0.184587
4.26556 0.30098 11.76662 -0.103039 0.593120 0.098599
3.43801 1.16359 11.05971 0.038237 0.138672 0.036833
2.87639 11.37751 0.20094 1.686763 0.475039 -0.361314
2.29332 12.98292 8.21997 -0.062046 -0.163471 -0.187297
1.55031 1.19085 12.47305 0.127221 0.099928 -0.110681
12.64190 1.09782 10.37953 0.057301 -0.332314 -0.092814
12.40353 12.60783 11.60516 -0.290684 -0.128323 0.266958
0.50496 12.71113 12.43388 0.052089 -0.322678 -0.179343
14.00375 1.78921 2.24256 0.020138 0.047381 0.005417
13.50779 11.48916 2.22337 0.033186 -0.116419 0.017451
11.84506 11.58645 4.09239 0.028729 -0.013178 0.059466
9.01044 2.72702 7.59145 0.010049 0.308663 0.282660
9.32483 0.27435 3.25550 -0.005843 0.056249 -0.077604
7.64036 2.10559 3.57488 -0.200753 -0.010199 -0.245761
7.51436 3.36747 5.66682 -0.076410 0.204373 -0.072210
-0.17136 12.22565 8.51224 -0.075811 -0.026294 -0.201821
10.49491 6.89939 3.38698 -0.194456 0.135811 -0.073391
11.25418 8.40463 1.54453 -0.185359 0.080394 0.086604
13.01477 8.98394 -0.28038 -0.048326 0.221845 -0.111413
13.31365 6.19049 13.13356 0.137070 -0.013355 0.059402
8.76875 4.08284 -0.10265 -0.048934 -0.006987 0.339388
10.08902 6.44362 10.42256 0.311154 0.354927 -0.171925
8.46090 5.54009 8.86953 -0.132421 0.031203 -0.066827
3.05494 2.39530 7.09537 -0.131756 -0.017164 -0.341135
4.64135 4.65386 11.12826 0.061917 -0.007644 -0.151956
2.33347 4.67744 10.60459 -0.000437 0.229403 0.048619
1.47035 3.78052 8.42617 -0.051411 -0.032443 -0.168986
0.66196 8.29423 3.38938 0.118165 -0.083852 0.163654
11.16866 12.42495 9.85438 -0.069010 0.065339 0.014591
8.94814 11.04401 11.43969 0.010768 -0.227598 0.085331
7.45662 11.32992 9.20974 -0.215770 -0.147305 -0.033497
9.73239 12.01810 7.66023 0.149932 -0.064925 -0.097882
13.12415 8.69379 9.49519 0.163683 0.193667 -0.022731
9.63782 7.39861 7.44460 -0.110295 0.040306 -0.192996
10.43166 5.06210 7.68719 -0.272819 -0.272862 -0.191757
13.96333 2.44213 12.88689 0.224041 -0.001692 0.137806
9.69544 3.20351 10.55975 0.281929 -0.026978 -0.030632
9.72755 1.94450 12.69912 -0.350048 -0.117772 0.160238
12.18636 1.64538 0.25189 0.095957 0.093217 -0.026464
8.70927 1.18364 10.08356 0.035062 0.020407 -0.104699
5.87220 4.88598 13.38993 0.469109 0.486298 0.406244
5.78681 5.98841 1.16885 0.050781 -0.037339 -0.049378
7.37984 7.96786 1.85921 -0.111732 0.266337 0.153354
9.37200 7.47497 0.01570 0.005228 -0.032116 0.050789
6.39549 6.97957 9.41325 0.195912 -0.298068 0.088988
6.16440 10.62603 11.64126 0.017630 0.158755 0.180771
5.32157 11.73705 9.58764 -0.090747 0.150217 -0.076482
2.16053 10.40932 3.72199 -0.032627 -0.068178 -0.274231
2.64301 9.54336 8.53843 0.172719 -0.167535 0.114615
0.59708 8.82516 7.39103 -0.078974 -0.106265 0.087598
0.29146 9.33225 5.02585 -0.276538 -0.030039 -0.134746
9.26292 4.66163 3.24629 -0.003588 -0.040179 0.111614
2.07608 5.64655 3.10803 -0.314664 -0.004532 0.434848
5.05074 5.41353 3.04949 0.239186 0.217197 0.144125
4.94480 3.85731 1.02312 0.039812 -0.036424 -0.139884
1.93737 3.90936 1.15759 -0.053877 -0.126591 -0.131915
3.40601 9.15019 1.18781 0.042627 0.169689 -0.246498
3.51411 6.84065 11.36769 -0.005727 -0.443213 -0.053046
3.30465 8.85672 10.06637 0.105325 -0.260974 -0.402567
2.21542 1.36501 9.30852 0.063518 0.017578 -0.059551
4.54705 12.21103 12.18109 0.193347 -0.182707 0.272241
4.84791 0.66464 12.59920 0.172666 0.052249 0.282719
3.34243 2.21142 11.32785 0.091919 0.019917 0.066163
4.12728 1.77251 4.29246 -0.069286 -0.109545 0.098649
1.33616 1.84774 1.38693 0.134675 0.265720 0.191677
12.98665 11.94697 -0.04958 -0.073660 -0.129840 -0.009985
13.67131 0.49169 7.74106 0.024439 0.222148 -0.122472
0.02707 11.19851 10.89919 0.123136 -0.106717 0.013361
10.91107 13.57855 5.17847 -0.017724 0.028648 0.069868
10.44300 4.57907 1.26455 -0.021462 0.067525 0.070230
10.87817 7.83818 11.94849 -0.188788 0.313234 -0.063580
12.56603 7.86727 3.92131 -0.012385 -0.070883 0.149566
1.12014 8.03943 0.80452 0.002602 0.063190 0.102344
6.61417 3.97215 9.33167 -0.006272 -0.159854 -0.211051
11.92377 9.98014 10.85900 0.509530 -0.079220 0.178017
8.84960 9.35924 7.57401 -0.260666 -0.181050 -0.440666
9.28863 13.54935 12.42111 0.029020 0.109831 0.294723
8.06721 13.80054 8.01709 -0.194983 0.107245 -0.492156
11.84516 4.20273 9.33384 0.136233 -0.265405 -0.140153
6.15470 5.94158 11.01924 -0.109910 -0.054385 -0.194794
7.15638 9.58298 13.51632 0.160319 0.180904 0.161760
6.97318 3.60831 2.40269 -0.166634 -0.105197 0.013406
9.77794 7.30083 2.82769 0.125992 -0.083698 0.242206
4.79697 10.59028 7.31376 0.391780 0.038006 0.143663
3.62258 7.79262 2.51640 0.409643 0.973123 0.639942
2.48156 5.14056 12.60151 -0.299721 -0.291764 -1.277285
4.12180 4.24115 5.28842 -0.169977 0.628312 1.909406
4.14347 1.39132 1.69182 0.130701 -1.303247 -0.668094
2.79747 11.09776 10.61938 -0.152711 -0.590844 -0.301148
-0.12880 13.83775 1.24856 -0.052307 -0.215912 0.124087
13.73023 12.43331 8.90271 -0.007224 -0.287944 -0.161806
10.40422 5.78177 12.95356 -0.135405 -0.287595 -0.109945
-0.12286 8.32076 2.74132 0.000759 0.056164 0.296738
10.78718 9.47732 8.86572 -0.154920 -0.389633 -0.454612
8.71477 0.07547 10.22503 -0.133892 0.115218 -0.077467
6.75002 8.00263 11.86130 0.069791 -0.253783 0.009508
8.57112 5.28606 2.83152 -0.048493 0.204175 0.077937
3.47091 6.68912 0.44088 0.098708 0.139525 0.010270
4.04490 2.57527 3.67415 -0.122761 -0.192645 0.269232
11.42711 3.01775 3.76584 -0.082367 -0.007071 -0.033304
13.60225 3.13045 3.95892 -0.119537 0.080529 0.060888
12.40608 2.40163 5.62629 0.092834 -0.010626 0.148500
11.12862 13.67223 7.63529 -0.044217 -0.392303 0.094059
8.71178 2.39359 9.45483 -0.058664 0.006209 0.075139
11.12049 1.66353 8.46918 -0.107010 0.029366 0.142768
5.19772 4.33082 13.01644 -0.419642 -0.341436 -0.118500
6.44676 1.83145 11.21453 -0.033597 -0.250358 -0.234094
7.19835 2.13159 13.22918 0.001597 -0.196271 0.377235
5.53074 2.04968 6.12458 -0.121925 0.093880 -0.510614
5.00304 0.71879 7.73419 -0.238086 -0.645618 0.182081
6.81403 1.87361 7.86215 0.368820 0.180027 0.220568
12.03422 5.85309 11.40132 0.020117 -0.006084 -0.136695
0.59561 7.78583 9.92022 -0.042708 -0.223340 0.080714
0.09063 6.58319 11.60544 -0.042253 -0.000235 0.223168
13.94631 2.76424 9.04431 -0.258797 -0.508122 -1.019972
0.75335 2.62639 11.13941 0.150592 0.204037 -0.025708
0.35125 4.65081 10.42745 0.073136 0.273297 -0.126269
4.54215 6.65686 7.70263 -0.285870 -0.370000 -0.017106
6.60878 6.95625 7.00335 -0.105172 -0.024765 0.112754
4.97588 8.06448 6.10666 -0.071503 0.205968 -0.516709
4.74208 12.36748 4.95903 0.160466 0.267449 0.027015
4.36902 11.02128 3.27370 0.046332 -0.011004 0.139537
5.82090 10.46865 4.78726 0.396724 -0.188119 0.154731
3.87903 11.74060 1.07229 -0.259360 -0.159355 -0.292713
1.79153 11.09391 0.93126 -0.901174 -0.348437 0.770931
2.23356 12.56905 13.23178 -0.128127 0.133441 -0.014652
3.44025 12.64849 7.57805 0.064522 0.134548 0.061312
1.98407 0.07893 7.47296 -0.078514 0.090839 0.133025
1.44967 11.92019 7.96056 -0.058390 -0.221599 0.017404
-----------------------------------------------------------------------------------
total drift: -0.000178 0.003319 -0.006316
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1559.2144560235 eV
energy without entropy= -1559.1384353519 energy(sigma->0) = -1559.18911580
d Force = 0.1154878E+00[-0.326E+00, 0.557E+00] d Energy = 0.1201787E+00-0.469E-02
d Force = 0.7794525E+02[ 0.764E+02, 0.795E+02] d Ewald = 0.1089865E+03-0.310E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.120179 1 .order -0.109445 -0.795359 0.576469
(g-gl).g = 0.102E+01 g.g = 0.101E+01 gl.gl = 0.155E+01
g(Force) = 0.850E+00 g(Stress)= 0.163E+00 ortho =-0.550E-02
gamma = 0.65940
trial = 0.78770
opt step = 0.46563 (harmonic = 0.45669) maximal distance =0.01584344
next E = -1559.331574 (d E = -0.23730)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.1530237E+00 (-0.2183545E+01)
number of electron 910.0000028 magnetization
augmentation part 68.0022984 magnetization
free energy = -0.155936747371E+04 energy without entropy= -0.155928236671E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.8889470E-02 (-0.7817941E-01)
number of electron 910.0000028 magnetization
augmentation part 67.8501765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6042
0.6042
free energy = -0.155937636318E+04 energy without entropy= -0.155937154113E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1446
total energy-change (2. order) :-0.2227985E-01 (-0.9215114E-01)
number of electron 910.0000028 magnetization
augmentation part 67.8628709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7114
1.2622 0.1607
free energy = -0.155939864304E+04 energy without entropy= -0.155929206162E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) : 0.5447507E-01 (-0.9433922E-01)
number of electron 910.0000028 magnetization
augmentation part 67.8155941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
1.3511 0.3557 0.1492
free energy = -0.155934416796E+04 energy without entropy= -0.155927622886E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) : 0.8974211E-02 (-0.2356876E-01)
number of electron 910.0000028 magnetization
augmentation part 67.8098399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
1.4475 1.0278 0.1540 0.2186
free energy = -0.155933519375E+04 energy without entropy= -0.155928374297E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1302
total energy-change (2. order) : 0.1806293E-02 (-0.2643284E-02)
number of electron 910.0000028 magnetization
augmentation part 67.8231732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
1.5705 1.1187 0.3845 0.1544 0.2155
free energy = -0.155933338746E+04 energy without entropy= -0.155925487310E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1365
total energy-change (2. order) : 0.1352895E-02 (-0.2582979E-02)
number of electron 910.0000028 magnetization
augmentation part 67.8292078 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
2.0525 0.9462 0.9462 0.1542 0.2561 0.2031
free energy = -0.155933203457E+04 energy without entropy= -0.155926243755E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) :-0.4040762E-04 (-0.8035174E-03)
number of electron 910.0000028 magnetization
augmentation part 67.8304996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
2.1481 0.9641 0.9641 0.1544 0.2718 0.2523 0.2019
free energy = -0.155933207497E+04 energy without entropy= -0.155925352884E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.5002727E-03 (-0.4426549E-03)
number of electron 910.0000028 magnetization
augmentation part 67.8294638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7763
2.1924 1.1162 1.1162 0.9298 0.1543 0.2752 0.2259 0.2000
free energy = -0.155933157470E+04 energy without entropy= -0.155925704016E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1293
total energy-change (2. order) : 0.1747873E-04 (-0.3591325E-04)
number of electron 910.0000028 magnetization
augmentation part 67.8274605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
2.2109 1.7549 0.9211 0.9211 0.9288 0.1543 0.2759 0.2263 0.2002
free energy = -0.155933155722E+04 energy without entropy= -0.155925743685E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 1257
total energy-change (2. order) : 0.1436422E-04 (-0.5852123E-05)
number of electron 910.0000028 magnetization
augmentation part 67.8278006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
2.3739 1.8730 0.9951 0.9951 1.0008 0.8386 0.1543 0.2758 0.2263 0.2002
free energy = -0.155933154286E+04 energy without entropy= -0.155925721994E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) : 0.8134288E-05 (-0.1755909E-05)
number of electron 910.0000028 magnetization
augmentation part 67.8278006 magnetization
free energy = -0.155933153472E+04 energy without entropy= -0.155925708887E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7215 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -54.2753 2 -54.0618 3 -54.6349 4 -54.6656 5 -56.3937
6 -56.7342 7 -56.1554 8 -56.4650 9 -55.3979 10 -54.5310
11 -55.1853 12 -54.5390 13 -54.5007 14 -56.3030 15 -56.6771
16 -55.6078 17 -54.8116 18 -54.7851 19 -54.7739 20 -54.5016
21 -60.0438 22 -60.1355 23 -54.5966 24 -55.0858 25 -54.6082
26 -54.4159 27 -56.9203 28 -57.0644 29 -57.3713 30 -57.1347
31 -56.4393 32 -55.5373 33 -55.3180 34 -54.9624 35 -54.7566
36 -57.3311 37 -55.8907 38 -54.4161 39 -53.9716 40 -53.7294
41 -53.6387 42 -53.7156 43 -58.7332 44 -59.2222 45 -54.8724
46 -54.6071 47 -54.3621 48 -54.6272 49 -57.0230 50 -57.0301
51 -56.4388 52 -56.3379 53 -55.8736 54 -55.1527 55 -56.0867
56 -54.9757 57 -54.8479 58 -56.8837 59 -56.0152 60 -54.8287
61 -54.4040 62 -53.9453 63 -54.1662 64 -54.1710 65 -60.1511
66 -59.9573 67 -55.2941 68 -53.9917 69 -55.3354 70 -55.3803
71 -56.9845 72 -57.2432 73 -56.4900 74 -58.2857 75 -55.6964
76 -54.4723 77 -54.9464 78 -54.5849 79 -54.4728 80 -56.0289
81 -55.7634 82 -54.4757 83 -54.2486 84 -54.0806 85 -54.1608
86 -54.0099 87 -59.6640 88 -59.2027 89 -54.6133 90 -54.3052
91 -54.1362 92 -54.4328 93 -56.9263 94 -56.9227 95 -56.4171
96 -56.3374 97 -55.4265 98 -54.2911 99 -54.9526 100 -54.3509
101 -54.2276 102 -56.0780 103 -55.9747 104 -54.6931 105 -54.1033
106 -54.0882 107 -54.0098 108 -53.7356 109 -59.7309 110 -59.6846
111 -37.5513 112 -37.5331 113 -37.6197 114 -37.9207 115 -37.6228
116 -37.7329 117 -37.8218 118 -37.3748 119 -37.9836 120 -37.4007
121 -37.5876 122 -39.5023 123 -41.6918 124 -37.9832 125 -37.4894
126 -37.4579 127 -38.0149 128 -37.9745 129 -38.0220 130 -37.1967
131 -37.0420 132 -36.9252 133 -37.0895 134 -40.3367 135 -37.9185
136 -37.5414 137 -37.6484 138 -37.7956 139 -38.1966 140 -37.9146
141 -38.1211 142 -37.6487 143 -36.8814 144 -37.2737 145 -37.3847
146 -37.3613 147 -40.7376 148 -37.9809 149 -38.1018 150 -38.1832
151 -37.7467 152 -37.7427 153 -37.7542 154 -37.4366 155 -37.6281
156 -37.4299 157 -37.5168 158 -40.7128 159 -37.7879 160 -37.4293
161 -37.2182 162 -37.2770 163 -37.2341 164 -37.4897 165 -37.7107
166 -37.2774 167 -37.6945 168 -37.1617 169 -37.0440 170 -39.5499
171 -75.1768 172 -75.5054 173 -74.8146 174 -75.1917 175 -77.8232
176 -75.5675 177 -74.5270 178 -76.0767 179 -75.8094 180 -77.8763
181 -75.7295 182 -75.7341 183 -75.0856 184 -75.0296 185 -77.5754
186 -76.0937 187 -75.8520 188 -75.1162 189 -78.7156 190 -77.1414
191 -75.5982 192 -75.6549 193 -74.9937 194 -74.9307 195 -77.4205
196 -70.3759 197 -69.6262 198 -70.5568 199 -70.7031 200 -70.8795
201 -69.2765 202 -70.9467 203 -71.1360 204 -70.7020 205 -69.8154
206 -81.8316 207 -81.8136 208 -81.9757 209 -83.7242 210 -77.2038
211 -83.5775 212 -80.6495 213 -82.5736 214 -82.5887 215 -81.1822
216 -81.0714 217 -81.2005 218 -79.6708 219 -83.4023 220 -83.6411
221 -81.8160 222 -81.9121 223 -82.0958 224 -81.3880 225 -81.3489
226 -81.6941 227 -80.9883 228 -81.0994 229 -81.1048 230 -81.3148
231 -81.7270 232 -81.8973 233 -81.4000 234 -81.5639 235 -81.7242
E-fermi : 0.2546 XC(G=0): -7.5402 alpha+bet : -6.2642
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.6440 2.00000
2 -29.4521 2.00000
3 -28.4653 2.00000
4 -28.3385 2.00000
5 -28.2000 2.00000
6 -28.1389 2.00000
7 -27.9764 2.00000
8 -27.9730 2.00000
9 -27.8822 2.00000
10 -27.6670 2.00000
11 -27.6337 2.00000
12 -27.4300 2.00000
13 -26.7601 2.00000
14 -26.1170 2.00000
15 -26.0315 2.00000
16 -25.9905 2.00000
17 -25.9259 2.00000
18 -25.8321 2.00000
19 -25.6920 2.00000
20 -25.6899 2.00000
21 -25.5910 2.00000
22 -25.5624 2.00000
23 -25.4041 2.00000
24 -25.3827 2.00000
25 -25.1788 2.00000
26 -25.1558 2.00000
27 -25.1338 2.00000
28 -25.0892 2.00000
29 -24.2477 2.00000
30 -24.1642 2.00000
31 -23.4564 2.00000
32 -23.3708 2.00000
33 -22.9511 2.00000
34 -22.8072 2.00000
35 -22.7865 2.00000
36 -22.5948 2.00000
37 -22.4198 2.00000
38 -22.3772 2.00000
39 -22.2144 2.00000
40 -22.0226 2.00000
41 -21.9534 2.00000
42 -21.9053 2.00000
43 -21.8389 2.00000
44 -21.8050 2.00000
45 -21.7000 2.00000
46 -21.5935 2.00000
47 -21.5554 2.00000
48 -21.5132 2.00000
49 -21.4535 2.00000
50 -21.2397 2.00000
51 -21.0710 2.00000
52 -21.0107 2.00000
53 -20.8937 2.00000
54 -20.8769 2.00000
55 -20.8083 2.00000
56 -20.0428 2.00000
57 -19.8581 2.00000
58 -19.8070 2.00000
59 -19.5803 2.00000
60 -19.5031 2.00000
61 -19.4624 2.00000
62 -19.4423 2.00000
63 -18.6890 2.00000
64 -18.6712 2.00000
65 -18.6589 2.00000
66 -18.0398 2.00000
67 -17.9900 2.00000
68 -17.8658 2.00000
69 -17.5284 2.00000
70 -17.4295 2.00000
71 -17.4056 2.00000
72 -17.3335 2.00000
73 -17.3128 2.00000
74 -17.1030 2.00000
75 -17.0459 2.00000
76 -16.9932 2.00000
77 -16.8345 2.00000
78 -16.6883 2.00000
79 -16.6511 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 1297.95050 1297.95050 1297.95050
Ewald -238.37228 1862.83053 -8092.64969 -1374.68024 185.69177 2178.12626
Hartree 17338.66136 17176.65960 6704.73584 -1550.77139 212.99959 777.61728
E(xc) -4017.36232 -4003.87141 -3998.84082 1.92028 -0.10405 7.90200
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Kinetic 16847.27437 16621.10443 16529.68209 -71.08586 24.01604 -194.37390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 9.7136356 6.3401562 7.9068597 -4.4270670 0.7113413 -3.1028092
in kB 5.6163022 3.6657988 4.5716471 -2.5596746 0.4112886 -1.7940054
external PRESSURE = 4.6179160 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2771.03
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
0.341E+02 -.762E+02 -.111E+03 -.341E-12 0.568E-12 0.273E-11 -.342E+02 0.762E+02 0.111E+03 0.657E-01 0.150E-01 0.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.77484 0.71860 13.05539 0.080421 -0.027499 -0.125969
13.15049 0.18656 10.13926 -0.163668 0.457902 0.112523
13.27514 13.10487 11.11158 0.209783 -0.106715 -0.010729
-0.17262 13.53920 12.71569 -0.154755 -0.170833 -0.009731
0.92551 0.92323 0.68718 0.052323 0.078185 0.125179
13.87202 12.84535 -0.12325 0.002276 -0.185321 0.012332
13.60943 -0.13221 8.82701 0.122280 -0.037854 -0.175140
13.91698 12.03589 10.22022 -0.110416 -0.118818 0.121055
13.67698 13.66934 2.13674 0.066330 0.013964 -0.023931
13.57243 0.90269 2.66465 0.007834 0.211446 -0.043554
12.70528 0.97916 3.74673 -0.082702 -0.072741 0.013084
13.23623 12.47073 2.68412 -0.090587 -0.208973 0.073234
12.33320 12.52711 3.72077 -0.169525 -0.096773 0.091722
11.90986 13.75052 4.23438 -0.068710 -0.112271 0.001520
10.15511 0.57677 5.22298 0.062265 -0.074320 -0.022720
10.06829 1.29336 6.43752 -0.088310 0.180925 0.031282
9.14724 2.35016 6.61030 0.119845 0.025055 -0.203970
9.28706 0.86087 4.19698 -0.128372 -0.011354 -0.271550
8.35306 1.88176 4.38070 0.047786 -0.059799 0.016416
8.30828 2.63775 5.56201 -0.038856 0.111068 -0.105417
12.53073 2.36960 4.29374 0.140079 0.167166 0.025680
10.86034 0.91445 7.49413 -0.101900 0.207408 0.217957
12.09023 6.41208 0.98746 -0.024413 -0.091469 -0.010196
12.18934 7.84947 1.52588 0.054490 0.023314 -0.056948
13.17008 8.13543 0.36990 0.019715 0.199556 0.079344
12.85713 6.77852 -0.22537 -0.050629 -0.047683 -0.001161
11.02717 5.49189 0.63766 0.028175 -0.100845 0.118696
11.39071 6.82345 12.45896 0.096697 -0.064044 -0.044280
13.00307 7.97677 2.79112 -0.020625 -0.031854 0.063574
0.07083 8.26704 1.36587 -0.007873 0.048868 -0.106344
9.41506 5.41273 12.19921 0.270490 0.116637 -0.115675
8.21833 4.73083 12.74428 -0.134889 -0.024092 -0.029623
7.53330 3.87164 11.70249 0.005219 0.046779 0.100557
9.36349 5.78661 10.81526 -0.127496 -0.181136 0.353110
8.44841 5.27166 9.94567 0.029453 0.120643 -0.377895
7.42841 4.37646 10.34445 -0.096444 -0.176542 0.079418
5.26440 3.71665 9.31500 0.038352 0.056579 0.137130
4.78064 2.98804 8.22352 -0.110182 -0.004530 -0.068105
3.42353 3.02485 7.92735 -0.130087 0.031104 -0.128873
4.35150 4.25542 10.20673 0.110538 0.118676 0.165429
3.00663 4.27987 9.89002 0.089704 0.101653 -0.059941
2.53479 3.74414 8.70534 -0.026345 -0.014297 -0.231724
7.09016 2.66548 12.05861 -0.077437 -0.083248 -0.101415
5.55538 1.94708 7.50975 0.074357 0.039846 -0.104408
10.48287 11.63265 9.85036 -0.037104 0.052844 -0.011392
9.17872 11.84199 10.72736 -0.029335 0.108333 0.060569
8.40301 11.90260 9.40656 -0.042451 -0.274062 0.025274
9.60971 11.46730 8.60233 -0.066254 0.108296 -0.129962
11.19633 10.32853 10.00409 0.004505 0.071183 0.013606
9.66816 10.02396 8.27184 -0.040052 -0.080565 -0.106470
9.02454 13.24386 11.31301 0.084461 -0.111625 0.039789
8.26399 13.36473 9.16509 -0.072916 0.194343 -0.056359
11.29374 8.21304 8.65150 -0.003397 0.133178 0.017126
12.55127 7.91539 9.11895 0.031786 0.018919 -0.025540
12.95117 6.57749 9.38600 0.033840 0.165554 -0.147612
10.58755 7.20137 7.98223 -0.092419 0.178546 -0.099859
11.02518 5.90145 8.12287 -0.086455 -0.018798 -0.149252
12.01204 5.53531 9.03288 0.100920 -0.146387 0.045831
11.83078 3.61029 10.62692 0.039877 -0.096075 -0.140864
13.03651 3.24512 11.19025 0.047056 -0.085115 -0.084396
13.03124 2.66300 12.45252 0.174063 -0.194619 0.246280
10.63749 3.14189 11.17284 0.027412 0.184442 -0.351935
10.64414 2.40708 12.35434 0.471590 0.233314 0.076927
11.84186 2.24133 13.03913 0.097979 0.002539 0.241942
-0.26944 6.94084 10.44423 0.220276 0.163740 -0.159464
-0.21040 3.43585 10.65340 0.286049 -0.044279 0.438558
7.59093 6.10394 12.94874 -0.042203 0.021637 0.087348
6.82324 5.88218 1.50019 -0.437431 0.081618 -0.007299
7.78070 7.02078 1.52040 -0.032334 0.147779 0.004967
8.31570 7.21807 0.06243 0.087297 0.094187 0.188620
6.79472 6.61293 11.90786 -0.091896 0.099913 -0.134682
7.27280 8.47272 13.11025 0.031916 0.248309 -0.001592
7.32012 4.79462 2.20590 -0.058089 -0.120268 0.157012
8.81283 6.53041 2.47584 0.143285 0.215146 0.214750
6.32403 8.72234 10.74812 0.056961 0.078944 -0.044251
6.16748 8.03630 9.53913 0.155934 0.061518 0.137703
5.63350 8.62466 8.41285 0.037606 -0.023088 -0.041958
6.03535 10.08652 10.76238 -0.002812 0.058022 0.016937
5.55353 10.70049 9.60784 -0.041187 -0.020641 0.025994
5.29945 9.97309 8.44565 -0.083566 0.058251 -0.182226
3.65647 10.17594 6.75539 -0.059977 -0.047697 0.041800
3.51604 10.42431 5.39353 0.023146 0.107160 -0.243337
2.30565 10.13683 4.76907 -0.039073 0.043034 -0.034551
2.61846 9.59958 7.47761 -0.017336 -0.104711 0.105901
1.44302 9.24531 6.83368 -0.031390 0.077496 0.019730
1.27906 9.52902 5.48302 -0.146555 0.056947 0.036653
5.43167 7.63282 7.30376 0.377120 -0.306229 -0.099574
4.62916 11.07560 4.62889 -0.237159 0.079213 -0.185127
2.92507 5.52117 2.44122 0.284857 0.046319 -0.206049
4.19533 4.77928 2.94101 -0.130676 0.072315 0.174600
4.13308 3.84976 1.73361 -0.104729 -0.090843 -0.028928
2.81995 4.56466 1.25594 -0.094905 -0.077027 -0.018693
3.35926 6.83499 1.85206 -0.097226 -0.186999 0.187580
3.02913 5.42130 0.03731 -0.051364 -0.052637 0.388450
4.10668 3.89503 4.14995 -0.041463 -0.080879 -0.158906
4.08248 2.44640 2.29727 -0.023041 0.383890 0.148946
3.27779 7.88479 13.31062 -0.051316 0.096775 0.185014
3.49061 9.09623 0.11103 -0.085786 0.078135 0.104734
2.96702 10.31452 13.08371 -0.143410 -0.026729 0.056934
3.36944 7.78587 11.92057 0.019297 -0.131170 -0.103437
3.24871 8.93471 11.16786 0.011593 0.021305 -0.113602
3.02346 10.20777 11.68115 -0.002841 0.007291 -0.195169
3.17362 12.43428 10.63144 -0.055615 -0.086739 0.024124
2.59868 13.31374 9.67948 -0.111432 0.343356 0.032910
2.78054 0.68978 9.96755 0.024143 -0.139229 -0.015869
4.04346 12.93975 11.57843 0.138055 -0.066600 0.166538
4.27708 0.31262 11.79404 -0.046118 0.298072 0.085899
3.44851 1.17135 11.08413 0.060825 0.078025 0.066309
2.90022 11.40707 0.20162 0.864037 0.216622 -0.082065
2.31334 13.01054 8.23639 -0.024272 -0.105843 -0.037387
1.56535 1.19729 12.50214 0.053015 0.046821 -0.074171
12.65928 1.11633 10.41733 0.038163 -0.283439 -0.119262
12.43069 12.64103 11.64198 -0.167649 -0.026912 0.190771
0.53345 12.74134 12.46724 -0.032212 -0.265081 -0.175454
14.01461 1.80622 2.25909 0.000708 0.019647 0.028117
13.52645 11.52403 2.24189 0.025876 -0.069320 0.018888
11.86634 11.62453 4.10921 0.004183 -0.072329 0.102683
9.02410 2.73842 7.62146 0.007181 0.242748 0.110192
9.33209 0.28336 3.27397 0.002341 0.050871 -0.077894
7.65013 2.11746 3.59076 -0.146419 -0.007319 -0.173942
7.52545 3.37864 5.68880 -0.037150 0.172411 -0.078139
-0.14807 12.25080 8.53362 -0.112806 -0.025754 -0.137121
10.50843 6.92360 3.40192 -0.117723 0.075012 -0.009194
11.26563 8.43369 1.55662 -0.073730 0.016227 0.094923
13.02963 9.01386 -0.26871 -0.039585 0.127905 -0.056125
13.33901 6.21440 13.17010 0.069468 0.021272 0.108785
8.77910 4.09553 -0.09616 -0.066632 0.041248 0.244340
10.11009 6.46573 10.45579 0.200417 0.251383 -0.124147
8.48058 5.55842 8.89733 -0.119052 0.032314 -0.023121
3.06648 2.40009 7.11864 -0.101092 0.040582 -0.283142
4.65566 4.66604 11.15651 0.070135 0.025535 -0.098419
2.34455 4.68584 10.63300 0.060619 0.202546 -0.006988
1.48171 3.79099 8.44847 -0.023629 -0.031434 -0.137619
0.67422 8.31302 3.39942 0.059021 -0.082061 0.085426
11.19954 12.46261 9.88797 -0.115969 0.003387 0.006130
8.96915 11.07399 11.47531 0.065915 -0.132832 0.039407
7.48129 11.36056 9.23540 -0.166644 -0.106397 0.017042
9.75079 12.05251 7.68932 0.158961 -0.064910 -0.085693
13.14434 8.72059 9.53083 0.146149 0.171843 -0.037452
9.65608 7.41944 7.47330 -0.067209 0.070922 -0.158394
10.44985 5.07920 7.71504 -0.189434 -0.119560 -0.130472
13.98166 2.46067 12.92413 0.169850 0.014061 0.139146
9.71347 3.21903 10.59883 0.181147 -0.002210 -0.109522
9.73838 1.95432 12.74276 -0.121116 -0.007227 0.004108
12.19383 1.66269 0.25828 0.060906 0.020754 0.061689
8.72178 1.19543 10.11887 0.050075 0.019372 -0.145698
5.89242 4.90020 13.42152 0.301173 0.349203 0.312830
5.79787 6.00681 1.17976 0.028831 -0.048547 -0.058005
7.39535 7.98788 1.86789 -0.113204 0.199677 0.144352
9.38373 7.49985 0.02539 -0.003617 -0.050075 0.032780
6.41025 6.99872 9.43370 0.173993 -0.176361 0.151940
6.18873 10.65279 11.67563 0.000515 0.108794 0.083620
5.34497 11.76581 9.61707 -0.072944 0.093665 -0.079311
2.17362 10.43539 3.73282 -0.003769 -0.098708 -0.162923
2.65799 9.57017 8.55935 0.153796 -0.179061 0.091453
0.61085 8.84566 7.41098 -0.029965 -0.101403 0.026549
0.30702 9.35103 5.04003 -0.204208 -0.022163 -0.110966
9.27627 4.67806 3.26032 -0.022654 -0.007159 0.104357
2.08406 5.66081 3.11525 -0.186456 -0.018353 0.311740
5.06104 5.42871 3.05839 0.149813 0.139724 0.138613
4.95463 3.87181 1.03095 -0.017265 -0.060533 -0.096365
1.94384 3.92075 1.16621 -0.041681 -0.107672 -0.140504
3.41640 9.16130 1.19401 0.040543 0.242375 -0.143712
3.53600 6.86106 11.38888 -0.053264 -0.308485 0.081435
3.32172 8.88533 10.09390 0.096463 -0.271662 -0.276571
2.22512 1.36960 9.33322 0.052472 0.037125 -0.076170
4.57076 12.23562 12.21248 0.133565 -0.048402 0.180174
4.86333 0.67054 12.63055 0.095871 0.054620 0.184960
3.35660 2.21796 11.35640 0.057014 0.044922 0.032679
4.13640 1.78278 4.30472 -0.065158 -0.104277 0.088719
1.33971 1.85188 1.39179 0.089143 0.186313 0.119654
13.00597 11.98544 -0.03848 -0.060338 -0.119636 0.028574
13.68215 0.50868 7.77119 0.058320 0.106843 -0.078919
0.04887 11.21951 10.92278 0.061014 -0.043586 0.030156
10.93366 13.61628 5.19804 -0.012183 0.001341 0.095290
10.45508 4.59836 1.27399 -0.039504 0.032352 0.095471
10.90276 7.86385 11.98462 -0.154189 0.252706 -0.048339
12.58234 7.89655 3.94196 -0.019730 -0.078613 0.162154
1.13121 8.05349 0.80461 -0.043422 0.073863 0.124615
6.63128 3.98970 9.35594 -0.017312 -0.131644 -0.093539
11.94627 10.01078 10.89767 0.310759 -0.017586 0.019025
8.86905 9.38363 7.60829 -0.111910 -0.038360 -0.357479
9.31488 13.58268 12.45168 0.041292 0.096922 0.244604
8.09398 13.83630 8.04827 -0.143900 0.008764 -0.278299
11.85851 4.22421 9.36883 0.151443 -0.184179 -0.135131
6.17508 5.95995 11.05284 -0.092590 -0.032123 -0.167725
7.17942 9.60387 13.55411 0.124388 0.226674 0.106193
6.98369 3.62268 2.41417 -0.126868 -0.058265 0.014916
9.79320 7.31959 2.84159 0.059229 0.002385 0.187376
4.81755 10.61698 7.33660 0.228112 0.002247 0.082853
3.63067 7.81372 2.52414 0.223241 0.290935 0.244584
2.50206 5.14989 12.62747 -0.177843 -0.028214 -0.412154
4.13662 4.25692 5.31136 -0.182650 0.126246 0.351490
4.14764 1.39588 1.69619 0.074105 -0.519506 -0.213208
2.81575 11.11945 10.64842 -0.045768 -0.329532 -0.208057
-0.11692 13.86446 1.25270 -0.005827 -0.145683 0.091179
13.75902 12.46947 8.93920 -0.028645 -0.172232 -0.164846
10.42404 5.80708 12.99309 -0.074038 -0.234921 -0.091501
-0.11093 8.33673 2.74807 -0.019030 0.034799 0.192222
10.80951 9.50441 8.89578 -0.099711 -0.206229 -0.272371
8.72809 0.08747 10.25551 -0.082364 0.036858 -0.055125
6.76965 8.02204 11.89287 0.076000 -0.116008 0.035029
8.58610 5.30482 2.84396 -0.089050 0.119219 0.078870
3.47984 6.70557 0.44599 0.035724 0.037987 0.022180
4.05463 2.58504 3.68535 -0.106221 -0.120783 0.148467
11.44220 3.03867 3.78326 -0.102984 -0.062055 0.002560
13.61058 3.14616 3.97848 -0.012488 0.099065 0.067887
12.41741 2.41803 5.64828 0.085045 -0.000307 0.122663
11.15895 13.70949 7.66076 -0.094858 -0.265228 0.106177
8.72690 2.40904 9.47851 -0.036388 -0.020108 0.125993
11.13765 1.67915 8.49509 -0.108445 -0.003251 0.119183
5.21440 4.34358 13.04386 -0.251871 -0.195235 0.008470
6.46024 1.84682 11.24770 0.000910 -0.220651 -0.186466
7.21655 2.14602 13.26554 -0.006863 -0.152417 0.234157
5.54031 2.06204 6.14052 -0.066226 0.020970 -0.280112
5.00776 0.72538 7.75787 -0.072681 -0.397990 0.082572
6.82883 1.88288 7.88832 0.201207 0.136988 0.103337
12.05402 5.87469 11.44029 0.040750 0.026852 -0.123569
0.60552 7.80135 9.94505 0.062848 -0.133805 0.030182
0.11250 6.59891 11.63075 -0.097688 -0.027349 0.156839
13.96374 2.78585 9.06618 -0.158888 -0.336825 -0.453119
0.76229 2.63719 11.16586 0.147697 0.080811 -0.040597
0.37235 4.65491 10.45494 -0.052552 0.271094 -0.134887
4.55512 6.67828 7.73012 -0.144470 -0.281461 -0.090649
6.62364 6.98174 7.02454 -0.059999 -0.082417 0.090981
4.98675 8.08646 6.12601 0.018536 0.115601 -0.331252
4.75206 12.39470 4.97175 0.225361 0.187909 0.077063
4.38255 11.04998 3.29429 0.057208 -0.054641 -0.019220
5.84255 10.48803 4.80292 0.181890 -0.021793 0.121010
3.88598 11.76403 1.07547 -0.096054 -0.079282 -0.151087
1.79287 11.11341 0.93890 -0.344892 -0.155637 0.398424
2.25890 12.59524 13.26084 -0.089761 0.106328 0.036748
3.46060 12.67250 7.59838 0.045429 0.144662 0.052206
1.99307 0.08082 7.48666 -0.066040 0.078408 0.146644
1.46635 11.94887 7.98016 -0.003852 -0.196331 0.020812
-----------------------------------------------------------------------------------
total drift: 0.012020 0.010748 -0.012138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1559.3315347239 eV
energy without entropy= -1559.2570888702 energy(sigma->0) = -1559.30671944
d Force = 0.5663851E-01[-0.208E-01, 0.134E+00] d Energy = 0.1170787E+00-0.604E-01
d Force =-0.3179717E+02[-0.321E+02,-0.315E+02] d Ewald =-0.4436808E+02 0.126E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.1936895E+00 (-0.1054616E+02)
number of electron 910.0000011 magnetization
augmentation part 67.6452064 magnetization
free energy = -0.155952523236E+04 energy without entropy= -0.155948581623E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1338
total energy-change (2. order) :-0.2118010E+00 (-0.3749697E+00)
number of electron 910.0000011 magnetization
augmentation part 67.8338494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4757
0.4757
free energy = -0.155973703333E+04 energy without entropy= -0.155961422980E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1419
total energy-change (2. order) : 0.1030135E-01 (-0.2177791E+00)
number of electron 910.0000011 magnetization
augmentation part 67.7907731 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6157
1.0329 0.1984
free energy = -0.155972673199E+04 energy without entropy= -0.155979225716E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1096860E+00 (-0.1119021E-01)
number of electron 910.0000011 magnetization
augmentation part 67.7725883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
1.6509 0.8841 0.2101
free energy = -0.155961704604E+04 energy without entropy= -0.155957902851E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.1898950E-01 (-0.4207705E-01)
number of electron 910.0000011 magnetization
augmentation part 67.7840222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
1.9209 0.8988 0.2155 0.2155
free energy = -0.155963603553E+04 energy without entropy= -0.155956954531E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1347
total energy-change (2. order) : 0.2411492E-01 (-0.2884427E-01)
number of electron 910.0000011 magnetization
augmentation part 67.7790980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
2.0822 0.8982 0.4323 0.2141 0.1977
free energy = -0.155961192062E+04 energy without entropy= -0.155952058900E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------