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 17:54:07
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 = 8
NSW = 1
ISIF = 2
NELMIN = 6
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LEPSILON = .TRUE.
LRPA = .FALSE.
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = -5
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: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034616839 0.000437611 0.000798398 0.500000000 -0.000000000 0.000000000
0.000449517 0.035636461 -0.000158560 -0.000000000 0.500000000 -0.000000000
0.000801759 -0.000155487 0.036249570 0.000000000 -0.000000000 0.500000000
Length of vectors
0.034628810 0.035639649 0.036258769
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
TETIRR: Found 24 inequivalent tetrahedra from 48
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 -0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
-0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034617 0.000438 0.000798 1.000000
0.000450 0.035636 -0.000159 1.000000
0.035066 0.036074 0.000640 1.000000
0.000802 -0.000155 0.036250 1.000000
0.035419 0.000282 0.037048 1.000000
0.001251 0.035481 0.036091 1.000000
0.035868 0.035919 0.036889 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 8 k-points in 1st BZ
the following 8 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.12500000 1 t-inv F
0.500000 0.000000 0.000000 0.12500000 2 t-inv F
0.000000 0.500000 0.000000 0.12500000 3 t-inv F
0.500000 0.500000 -0.000000 0.12500000 4 t-inv F
0.000000 0.000000 0.500000 0.12500000 5 t-inv F
0.500000 0.000000 0.500000 0.12500000 6 t-inv F
-0.000000 0.500000 0.500000 0.12500000 7 t-inv F
0.500000 0.500000 0.500000 0.12500000 8 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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= 6; 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 = 0.1E-03 stopping-criterion for IOM
NSW = 1 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = 8 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.478E-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 = -5; 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= T 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
--------------------------------------------------------------------------------------------------------
linear response using symmetry
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)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
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 0.125
0.03461684 0.00043761 0.00079840 0.125
0.00044952 0.03563646 -0.00015856 0.125
0.03506636 0.03607407 0.00063984 0.125
0.00080176 -0.00015549 0.03624957 0.125
0.03541860 0.00028212 0.03704797 0.125
0.00125128 0.03548097 0.03609101 0.125
0.03586812 0.03591858 0.03688941 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.50000000 0.50000000 -0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
-0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
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
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 50834
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 50834
k-point 4 : 0.5000 0.5000-0.0000 plane waves: 50784
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 50772
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 50756
k-point 7 : -0.0000 0.5000 0.5000 plane waves: 50806
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 50810
maximum and minimum number of plane-waves per node : 50834 50756
maximum number of plane-waves: 50834
maximum index in each direction:
IXMAX= 23 IYMAX= 22 IZMAX= 22
IXMIN= -24 IYMIN= -23 IZMIN= -23
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 96
WARNING: aliasing errors must be expected set NGZ to 96 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1688915. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 83608. kBytes
fftplans : 78341. kBytes
grid : 211845. kBytes
one-center: 721. kBytes
wavefun : 1284400. 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) ---------------------------------------
BZINTS: Fermi energy: 11.655140; 910.000000 electrons
Band energy:-0.337922E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 9177
total energy-change (2. order) : 0.5694954E+04 (-0.4005641E+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 = 0.00000000
eigenvalues EBANDS = -3379.22336139
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5694.95431897 eV
energy without entropy = 5694.95431897 energy(sigma->0) = 5694.95431897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
BZINTS: Fermi energy: -0.826158; 910.000000 electrons
Band energy:-0.101264E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11676
total energy-change (2. order) :-0.6747170E+04 (-0.6522056E+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 = 0.00000000
eigenvalues EBANDS = -10126.39332177
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1052.21564141 eV
energy without entropy = -1052.21564141 energy(sigma->0) = -1052.21564141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
BZINTS: Fermi energy: -2.223518; 910.000000 electrons
Band energy:-0.107381E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10515
total energy-change (2. order) :-0.6116635E+03 (-0.6054898E+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 = 0.00000000
eigenvalues EBANDS = -10738.05681762
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1663.87913726 eV
energy without entropy = -1663.87913726 energy(sigma->0) = -1663.87913726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
BZINTS: Fermi energy: -2.272346; 910.000000 electrons
Band energy:-0.107526E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11073
total energy-change (2. order) :-0.1449480E+02 (-0.1444214E+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 = 0.00000000
eigenvalues EBANDS = -10752.55162025
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1678.37393989 eV
energy without entropy = -1678.37393989 energy(sigma->0) = -1678.37393989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
BZINTS: Fermi energy: -2.272946; 910.000000 electrons
Band energy:-0.107530E+05; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.4417982E+00 (-0.4412642E+00)
number of electron 909.9999954 magnetization
augmentation part 72.8213677 magnetization
Broyden mixing:
rms(total) = 0.67187E+01 rms(broyden)= 0.67059E+01
rms(prec ) = 0.76538E+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 = 0.00000000
eigenvalues EBANDS = -10752.99341842
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1678.81573806 eV
energy without entropy = -1678.81573806 energy(sigma->0) = -1678.81573806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
BZINTS: Fermi energy: -0.286515; 910.000000 electrons
Band energy:-0.965283E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10353
total energy-change (2. order) : 0.9976281E+02 (-0.2698408E+02)
number of electron 909.9999951 magnetization
augmentation part 67.6890053 magnetization
Broyden mixing:
rms(total) = 0.36877E+01 rms(broyden)= 0.36844E+01
rms(prec ) = 0.41662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
1.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -40391.11486839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3677.27765962
PAW double counting = 53770.92969950 -54064.18676147
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -9652.82644363
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1579.05293181 eV
energy without entropy = -1579.05293181 energy(sigma->0) = -1579.05293181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
BZINTS: Fermi energy: -0.249702; 910.000000 electrons
Band energy:-0.924360E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11082
total energy-change (2. order) : 0.1275396E+02 (-0.1525235E+02)
number of electron 909.9999953 magnetization
augmentation part 68.1270562 magnetization
Broyden mixing:
rms(total) = 0.23150E+01 rms(broyden)= 0.23125E+01
rms(prec ) = 0.27947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
1.6104 0.7203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -40814.18446625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3702.31952712
PAW double counting = 66219.91826192 -66511.61859174
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -9243.60148415
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.29897053 eV
energy without entropy = -1566.29897053 energy(sigma->0) = -1566.29897053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
BZINTS: Fermi energy: -0.341072; 910.000000 electrons
Band energy:-0.902369E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11271
total energy-change (2. order) : 0.5438063E+01 (-0.7555550E+01)
number of electron 909.9999952 magnetization
augmentation part 68.0153513 magnetization
Broyden mixing:
rms(total) = 0.12651E+01 rms(broyden)= 0.12631E+01
rms(prec ) = 0.14249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
2.1166 0.9126 0.5502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41042.06086913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3716.38997878
PAW double counting = 74078.78932015 -74371.15973203
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -9023.68738818
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1560.86090783 eV
energy without entropy = -1560.86090783 energy(sigma->0) = -1560.86090783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
BZINTS: Fermi energy: 0.187339; 910.000000 electrons
Band energy:-0.886874E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10542
total energy-change (2. order) : 0.7582630E+00 (-0.1702840E+01)
number of electron 909.9999952 magnetization
augmentation part 67.7533679 magnetization
Broyden mixing:
rms(total) = 0.10686E+01 rms(broyden)= 0.10665E+01
rms(prec ) = 0.14515E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
2.1499 0.9286 0.5490 0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41206.90874349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3727.73711483
PAW double counting = 81070.92405620 -81363.97811583
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8868.74473911
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1560.10264484 eV
energy without entropy = -1560.10264484 energy(sigma->0) = -1560.10264484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
BZINTS: Fermi energy: -0.056401; 910.000000 electrons
Band energy:-0.885850E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11352
total energy-change (2. order) : 0.7211533E+00 (-0.2391059E+01)
number of electron 909.9999951 magnetization
augmentation part 67.6741595 magnetization
Broyden mixing:
rms(total) = 0.56032E+00 rms(broyden)= 0.55738E+00
rms(prec ) = 0.69417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.2890 1.2871 0.7216 0.7216 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41217.29969657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3728.47033993
PAW double counting = 81865.32126452 -82158.24064776
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8858.50053425
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.38149157 eV
energy without entropy = -1559.38149157 energy(sigma->0) = -1559.38149157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
BZINTS: Fermi energy: -0.011316; 910.000000 electrons
Band energy:-0.883951E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10965
total energy-change (2. order) : 0.1000958E+00 (-0.4741165E+00)
number of electron 909.9999953 magnetization
augmentation part 67.6323653 magnetization
Broyden mixing:
rms(total) = 0.55453E+00 rms(broyden)= 0.55311E+00
rms(prec ) = 0.85667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9633
2.2837 1.2930 0.9426 0.4922 0.4922 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41238.35732686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.06573917
PAW double counting = 84049.91602339 -84342.26859288
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8839.50502118
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.28139580 eV
energy without entropy = -1559.28139580 energy(sigma->0) = -1559.28139580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
BZINTS: Fermi energy: -0.017809; 910.000000 electrons
Band energy:-0.883901E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10470
total energy-change (2. order) : 0.1621641E+00 (-0.4675234E+00)
number of electron 909.9999952 magnetization
augmentation part 67.6244820 magnetization
Broyden mixing:
rms(total) = 0.33511E+00 rms(broyden)= 0.33325E+00
rms(prec ) = 0.48202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
2.3232 1.4161 0.7716 0.7716 0.5320 0.3188 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41238.81319759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.03766829
PAW double counting = 84146.56936893 -84438.77218361
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8839.00867025
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.11923165 eV
energy without entropy = -1559.11923165 energy(sigma->0) = -1559.11923165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
BZINTS: Fermi energy: 0.109639; 910.000000 electrons
Band energy:-0.883550E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11541
total energy-change (2. order) :-0.4708400E-01 (-0.3683247E+00)
number of electron 909.9999952 magnetization
augmentation part 67.7129608 magnetization
Broyden mixing:
rms(total) = 0.82368E+00 rms(broyden)= 0.82138E+00
rms(prec ) = 0.11516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8271
2.3420 1.4480 0.7597 0.7173 0.7173 0.2895 0.1717 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41242.70492721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.24180768
PAW double counting = 84439.36947195 -84731.43894089
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8835.50150976
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.16631566 eV
energy without entropy = -1559.16631566 energy(sigma->0) = -1559.16631566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
BZINTS: Fermi energy: 0.024120; 910.000000 electrons
Band energy:-0.883020E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11721
total energy-change (2. order) : 0.1277951E+00 (-0.7976793E+00)
number of electron 909.9999952 magnetization
augmentation part 67.6329425 magnetization
Broyden mixing:
rms(total) = 0.30579E+00 rms(broyden)= 0.30177E+00
rms(prec ) = 0.44190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
2.3241 1.6810 0.7407 0.7407 0.6814 0.6814 0.2430 0.1922 0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41248.07674610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.43640241
PAW double counting = 84558.82889816 -84850.89808885
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8830.19676877
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.03852058 eV
energy without entropy = -1559.03852058 energy(sigma->0) = -1559.03852058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
BZINTS: Fermi energy: 0.125564; 910.000000 electrons
Band energy:-0.882782E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10542
total energy-change (2. order) : 0.9390802E-01 (-0.5834599E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6485835 magnetization
Broyden mixing:
rms(total) = 0.17289E+00 rms(broyden)= 0.17207E+00
rms(prec ) = 0.26424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
2.3030 1.7889 0.9650 0.9650 0.8211 0.5693 0.4516 0.2392 0.1891 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41250.48915571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.38412288
PAW double counting = 84704.89163030 -84996.77734625
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8827.82164634
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.94461256 eV
energy without entropy = -1558.94461256 energy(sigma->0) = -1558.94461256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
BZINTS: Fermi energy: 0.119788; 910.000000 electrons
Band energy:-0.882213E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.7712655E-01 (-0.1257035E+00)
number of electron 909.9999953 magnetization
augmentation part 67.6648305 magnetization
Broyden mixing:
rms(total) = 0.50581E+00 rms(broyden)= 0.50464E+00
rms(prec ) = 0.80413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
2.2395 1.8625 1.0813 1.0813 0.7939 0.6807 0.3829 0.3829 0.2596 0.1814
0.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41256.42254614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.49868258
PAW double counting = 84725.45792389 -85017.29766822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8822.12591379
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559.02173910 eV
energy without entropy = -1559.02173910 energy(sigma->0) = -1559.02173910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
BZINTS: Fermi energy: 0.150606; 910.000000 electrons
Band energy:-0.881882E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11271
total energy-change (2. order) : 0.1229398E+00 (-0.1263029E+00)
number of electron 909.9999952 magnetization
augmentation part 67.6499270 magnetization
Broyden mixing:
rms(total) = 0.22224E+00 rms(broyden)= 0.21978E+00
rms(prec ) = 0.33491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
2.1670 2.0861 0.9697 0.9697 0.9248 0.9248 0.6599 0.3646 0.3646 0.2640
0.1809 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41259.68145404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.57228485
PAW double counting = 84697.94360425 -84989.78072396
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8818.82029292
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.89879926 eV
energy without entropy = -1558.89879926 energy(sigma->0) = -1558.89879926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
BZINTS: Fermi energy: 0.206365; 910.000000 electrons
Band energy:-0.881553E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.4032438E-01 (-0.1041621E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6569308 magnetization
Broyden mixing:
rms(total) = 0.12519E+00 rms(broyden)= 0.12495E+00
rms(prec ) = 0.19277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
2.2568 2.2568 1.2634 1.2634 0.9486 0.9486 0.6483 0.6483 0.3481 0.3481
0.2639 0.1809 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41263.02952686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.63008821
PAW double counting = 84705.66080233 -84997.45404562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8815.53357550
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.85847488 eV
energy without entropy = -1558.85847488 energy(sigma->0) = -1558.85847488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
BZINTS: Fermi energy: 0.184685; 910.000000 electrons
Band energy:-0.881112E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 12090
total energy-change (2. order) :-0.5843584E-01 (-0.1074318E+00)
number of electron 909.9999952 magnetization
augmentation part 67.7264638 magnetization
Broyden mixing:
rms(total) = 0.69701E+00 rms(broyden)= 0.69480E+00
rms(prec ) = 0.99577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8418
2.2478 2.2478 1.3464 1.3464 0.8907 0.8907 0.6683 0.6683 0.3457 0.3457
0.2629 0.1810 0.1810 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41267.60498933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.71421757
PAW double counting = 84677.98295551 -84969.75752876
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8811.11934828
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.91691072 eV
energy without entropy = -1558.91691072 energy(sigma->0) = -1558.91691072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
BZINTS: Fermi energy: 0.188125; 910.000000 electrons
Band energy:-0.880934E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 9957
total energy-change (2. order) : 0.7326075E-01 (-0.1601608E+00)
number of electron 909.9999952 magnetization
augmentation part 67.6506104 magnetization
Broyden mixing:
rms(total) = 0.21237E+00 rms(broyden)= 0.20710E+00
rms(prec ) = 0.31908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
2.3173 2.3173 1.4363 1.4363 0.9832 0.8401 0.8401 0.6820 0.6820 0.3413
0.3413 0.1811 0.1811 0.2647 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41269.35720644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.78349272
PAW double counting = 84685.76676706 -84977.56284428
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8809.34164159
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.84364997 eV
energy without entropy = -1558.84364997 energy(sigma->0) = -1558.84364997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
BZINTS: Fermi energy: 0.236538; 910.000000 electrons
Band energy:-0.880645E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 9750
total energy-change (2. order) : 0.7491524E-02 (-0.3396939E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6525218 magnetization
Broyden mixing:
rms(total) = 0.15797E+00 rms(broyden)= 0.15776E+00
rms(prec ) = 0.24559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
2.6291 2.6291 1.5578 1.5578 1.0215 1.0215 0.8650 0.8650 0.6301 0.6301
0.3380 0.3380 0.1812 0.1812 0.2631 0.2324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41272.28195750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.82581281
PAW double counting = 84689.49202225 -84981.28895521
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8806.45086336
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83615845 eV
energy without entropy = -1558.83615845 energy(sigma->0) = -1558.83615845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
BZINTS: Fermi energy: 0.245557; 910.000000 electrons
Band energy:-0.880291E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.6274868E-02 (-0.1395841E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6715286 magnetization
Broyden mixing:
rms(total) = 0.32120E+00 rms(broyden)= 0.32008E+00
rms(prec ) = 0.50516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8842
2.5800 2.5800 1.6536 1.6536 0.9436 0.9436 0.8839 0.8839 0.6064 0.6064
0.3388 0.3388 0.1811 0.1811 0.2647 0.2392 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41275.87512192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88453291
PAW double counting = 84671.45308939 -84963.25927522
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8802.91344104
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.84243331 eV
energy without entropy = -1558.84243331 energy(sigma->0) = -1558.84243331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
BZINTS: Fermi energy: 0.232668; 910.000000 electrons
Band energy:-0.880300E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 9786
total energy-change (2. order) : 0.8807618E-02 (-0.3884915E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6494988 magnetization
Broyden mixing:
rms(total) = 0.18028E+00 rms(broyden)= 0.17889E+00
rms(prec ) = 0.27458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
2.6799 2.6799 1.8313 1.8313 0.9349 0.9349 0.8349 0.8349 0.7807 0.6004
0.6004 0.3404 0.3404 0.1812 0.1812 0.2676 0.2374 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41275.77509613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88096972
PAW double counting = 84675.09457191 -84966.90451731
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8802.99733645
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83362570 eV
energy without entropy = -1558.83362570 energy(sigma->0) = -1558.83362570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
BZINTS: Fermi energy: 0.245602; 910.000000 electrons
Band energy:-0.880187E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 9516
total energy-change (2. order) :-0.3481766E-02 (-0.1320408E-01)
number of electron 909.9999953 magnetization
augmentation part 67.6660103 magnetization
Broyden mixing:
rms(total) = 0.31717E+00 rms(broyden)= 0.31626E+00
rms(prec ) = 0.50654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
2.7149 2.7149 1.9850 1.7328 0.9481 0.9481 0.8132 0.8132 0.6928 0.6928
0.5784 0.5784 0.3417 0.3417 0.1811 0.1811 0.2662 0.2376 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41276.91323157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88376257
PAW double counting = 84670.23039651 -84962.03812423
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8801.86769332
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83710746 eV
energy without entropy = -1558.83710746 energy(sigma->0) = -1558.83710746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
BZINTS: Fermi energy: 0.238684; 910.000000 electrons
Band energy:-0.880145E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 9480
total energy-change (2. order) : 0.7989901E-02 (-0.2823463E-01)
number of electron 909.9999952 magnetization
augmentation part 67.6509348 magnetization
Broyden mixing:
rms(total) = 0.17321E+00 rms(broyden)= 0.17165E+00
rms(prec ) = 0.26474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
3.2001 2.5688 1.7482 1.3249 1.3249 1.0376 1.0376 0.8519 0.8519 0.6199
0.6199 0.5713 0.5713 0.3420 0.3420 0.1811 0.1811 0.2661 0.2365 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41277.33115195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88931173
PAW double counting = 84667.79364649 -84959.60097128
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8801.44773512
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.82911756 eV
energy without entropy = -1558.82911756 energy(sigma->0) = -1558.82911756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
BZINTS: Fermi energy: 0.242109; 910.000000 electrons
Band energy:-0.880073E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 9525
total energy-change (2. order) :-0.2733446E-02 (-0.1256900E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6598544 magnetization
Broyden mixing:
rms(total) = 0.11124E+00 rms(broyden)= 0.11104E+00
rms(prec ) = 0.17771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
3.1553 2.6009 1.7120 1.4452 1.2592 1.0446 1.0446 0.8857 0.8069 0.5921
0.5921 0.5709 0.5709 0.3421 0.3421 0.1811 0.1811 0.2660 0.2364 0.1727
0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.06249060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89202827
PAW double counting = 84664.86187803 -84956.66457405
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8800.72647522
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83185101 eV
energy without entropy = -1558.83185101 energy(sigma->0) = -1558.83185101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
BZINTS: Fermi energy: 0.240311; 910.000000 electrons
Band energy:-0.880069E+04; BLOECHL correction: -0.000000
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.8264191E-03 (-0.9697176E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6584363 magnetization
Broyden mixing:
rms(total) = 0.12559E+00 rms(broyden)= 0.12558E+00
rms(prec ) = 0.19969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8889
3.2940 2.5731 1.7307 1.5184 1.5184 0.9768 0.9768 0.7914 0.7914 0.5665
0.5665 0.7685 0.6481 0.6481 0.4637 0.3417 0.3417 0.1811 0.1811 0.2662
0.2365 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.09766580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89084890
PAW double counting = 84664.95673179 -84956.75947746
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8800.69089743
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83267743 eV
energy without entropy = -1558.83267743 energy(sigma->0) = -1558.83267743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
BZINTS: Fermi energy: 0.243401; 910.000000 electrons
Band energy:-0.880032E+04; BLOECHL correction: -0.000170
eigenvalue-minimisations : 10713
total energy-change (2. order) : 0.2837063E-02 (-0.9474535E-03)
number of electron 909.9999952 magnetization
augmentation part 67.6690367 magnetization
Broyden mixing:
rms(total) = 0.98310E-01 rms(broyden)= 0.97916E-01
rms(prec ) = 0.14571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
3.3693 2.5957 1.6823 1.6823 1.4699 0.9031 0.9031 1.0361 0.9542 0.9542
0.6798 0.6798 0.6560 0.6560 0.5255 0.3417 0.3417 0.1811 0.1811 0.3323
0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.47024977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89653877
PAW double counting = 84665.09734473 -84956.90381587
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8800.31744079
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.82984036 eV
energy without entropy = -1558.82984036 energy(sigma->0) = -1558.82984036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
BZINTS: Fermi energy: 0.243421; 910.000000 electrons
Band energy:-0.880023E+04; BLOECHL correction: -0.000163
eigenvalue-minimisations : 9345
total energy-change (2. order) : 0.3982103E-03 (-0.1764473E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6592298 magnetization
Broyden mixing:
rms(total) = 0.38356E-01 rms(broyden)= 0.37563E-01
rms(prec ) = 0.55451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
3.4764 2.5719 2.2321 2.2321 1.5164 0.7834 0.7834 0.9421 0.9421 0.9274
0.9274 0.6446 0.6446 0.7494 0.6310 0.5564 0.3417 0.3417 0.1811 0.1811
0.3322 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.55359701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89286004
PAW double counting = 84665.30024091 -84957.11012926
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8800.22659940
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.82944215 eV
energy without entropy = -1558.82944215 energy(sigma->0) = -1558.82944215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
BZINTS: Fermi energy: 0.241763; 910.000000 electrons
Band energy:-0.880000E+04; BLOECHL correction: -0.000152
eigenvalue-minimisations : 9345
total energy-change (2. order) :-0.1251904E-02 (-0.1392368E-03)
number of electron 909.9999952 magnetization
augmentation part 67.6589561 magnetization
Broyden mixing:
rms(total) = 0.59156E-01 rms(broyden)= 0.59130E-01
rms(prec ) = 0.92398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
3.8103 2.5216 2.3672 2.3672 1.4177 0.7559 0.7559 0.9796 0.9796 0.9530
0.9530 0.6844 0.6844 0.7553 0.7553 0.5768 0.5768 0.3417 0.3417 0.1811
0.1811 0.3346 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.77995296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89112488
PAW double counting = 84665.53546232 -84957.34362832
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8800.00148255
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83069406 eV
energy without entropy = -1558.83069406 energy(sigma->0) = -1558.83069406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
BZINTS: Fermi energy: 0.242709; 910.000000 electrons
Band energy:-0.879988E+04; BLOECHL correction: -0.000460
eigenvalue-minimisations : 9741
total energy-change (2. order) :-0.9559379E-03 (-0.1787121E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6723843 magnetization
Broyden mixing:
rms(total) = 0.14932E+00 rms(broyden)= 0.14880E+00
rms(prec ) = 0.22590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
3.8433 2.5330 2.3434 2.3434 1.4407 0.9889 0.9889 0.9543 0.9543 0.7754
0.7754 0.7471 0.7471 0.6735 0.6735 0.5797 0.5733 0.3417 0.3417 0.3325
0.1811 0.1811 0.2663 0.2364 0.1744 0.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.90574533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89048159
PAW double counting = 84665.55583141 -84957.36198307
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.87801716
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83165000 eV
energy without entropy = -1558.83165000 energy(sigma->0) = -1558.83165000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
BZINTS: Fermi energy: 0.243399; 910.000000 electrons
Band energy:-0.879990E+04; BLOECHL correction: -0.000477
eigenvalue-minimisations : 9336
total energy-change (2. order) : 0.1330466E-02 (-0.1149535E-03)
number of electron 909.9999952 magnetization
augmentation part 67.6741092 magnetization
Broyden mixing:
rms(total) = 0.15450E+00 rms(broyden)= 0.15446E+00
rms(prec ) = 0.23061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9463
3.9664 2.5420 2.4145 2.4145 0.8724 0.8724 1.2648 1.1592 1.1592 0.7408
0.7408 0.7992 0.7992 0.7425 0.7425 0.5435 0.5435 0.5872 0.5872 0.3417
0.3417 0.1811 0.1811 0.3353 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.88694668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88947946
PAW double counting = 84664.82566244 -84956.62957290
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.89672441
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83031953 eV
energy without entropy = -1558.83031953 energy(sigma->0) = -1558.83031953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
BZINTS: Fermi energy: 0.242822; 910.000000 electrons
Band energy:-0.879990E+04; BLOECHL correction: -0.000130
eigenvalue-minimisations : 9858
total energy-change (2. order) : 0.2369423E-02 (-0.1612818E-02)
number of electron 909.9999952 magnetization
augmentation part 67.6594059 magnetization
Broyden mixing:
rms(total) = 0.51469E-01 rms(broyden)= 0.49941E-01
rms(prec ) = 0.76569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9578
4.3127 2.8015 2.1679 2.1679 0.9493 0.9493 1.1352 1.1352 1.1124 1.0428
1.0428 0.8033 0.8033 0.6839 0.6839 0.5700 0.5700 0.6349 0.6349 0.5597
0.3417 0.3417 0.1811 0.1811 0.3341 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41278.88108857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88771606
PAW double counting = 84664.91289878 -84956.71524911
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.90000984
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.82795011 eV
energy without entropy = -1558.82795011 energy(sigma->0) = -1558.82795011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
BZINTS: Fermi energy: 0.242800; 910.000000 electrons
Band energy:-0.879976E+04; BLOECHL correction: -0.000165
eigenvalue-minimisations : 9282
total energy-change (2. order) :-0.2856260E-02 (-0.1165767E-03)
number of electron 909.9999952 magnetization
augmentation part 67.6594663 magnetization
Broyden mixing:
rms(total) = 0.35110E-01 rms(broyden)= 0.35034E-01
rms(prec ) = 0.50568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
4.3396 2.7392 2.2348 2.2348 1.3537 1.1792 1.1792 1.0042 1.0042 0.9113
0.9113 0.6423 0.6423 0.6425 0.6425 0.7721 0.7721 0.5891 0.5891 0.5924
0.5924 0.3417 0.3417 0.1811 0.1811 0.3352 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.02347800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88913855
PAW double counting = 84665.17475446 -84956.97866149
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.76034246
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83080637 eV
energy without entropy = -1558.83080637 energy(sigma->0) = -1558.83080637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
BZINTS: Fermi energy: 0.242934; 910.000000 electrons
Band energy:-0.879971E+04; BLOECHL correction: -0.000313
eigenvalue-minimisations : 9354
total energy-change (2. order) : 0.6108613E-04 (-0.3391941E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6612501 magnetization
Broyden mixing:
rms(total) = 0.22470E-01 rms(broyden)= 0.22416E-01
rms(prec ) = 0.33920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
4.6009 2.6227 2.2506 2.2506 1.1766 1.1766 1.3824 1.1054 1.1054 0.7634
0.7634 0.9337 0.9337 0.8280 0.8280 0.6757 0.6757 0.5760 0.5760 0.6090
0.6090 0.5902 0.3417 0.3417 0.1811 0.1811 0.3346 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.07183908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88929796
PAW double counting = 84665.25729000 -84957.06000396
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.71327277
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83074528 eV
energy without entropy = -1558.83074528 energy(sigma->0) = -1558.83074528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
BZINTS: Fermi energy: 0.243206; 910.000000 electrons
Band energy:-0.879969E+04; BLOECHL correction: -0.000445
eigenvalue-minimisations : 6663
total energy-change (2. order) :-0.1680884E-03 (-0.5948875E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6646496 magnetization
Broyden mixing:
rms(total) = 0.46065E-01 rms(broyden)= 0.45962E-01
rms(prec ) = 0.72460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
4.6224 2.6258 2.2225 2.2225 1.5021 1.5021 1.5738 1.0999 1.0999 0.8335
0.8335 0.9420 0.9420 0.7119 0.7119 0.5981 0.5981 0.7336 0.7336 0.6710
0.5651 0.5651 0.5374 0.3417 0.3417 0.1811 0.1811 0.3347 0.2663 0.2364
0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.09170540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88876738
PAW double counting = 84664.96864069 -84956.77019816
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.69420044
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83091337 eV
energy without entropy = -1558.83091337 energy(sigma->0) = -1558.83091337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
BZINTS: Fermi energy: 0.243371; 910.000000 electrons
Band energy:-0.879969E+04; BLOECHL correction: -0.000421
eigenvalue-minimisations : 8832
total energy-change (2. order) : 0.1902836E-03 (-0.1498304E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6634830 magnetization
Broyden mixing:
rms(total) = 0.26889E-01 rms(broyden)= 0.26880E-01
rms(prec ) = 0.42854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9976
4.6937 2.4717 2.2434 2.2434 1.8581 1.8581 1.4749 0.8423 0.8423 1.0422
1.0422 1.0714 0.9309 0.6414 0.6414 0.6645 0.6645 0.7748 0.7748 0.6108
0.6108 0.7054 0.5816 0.5816 0.3417 0.3417 0.1811 0.1811 0.3347 0.2663
0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.09853599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88866747
PAW double counting = 84664.91145684 -84956.71278330
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.68731067
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83072308 eV
energy without entropy = -1558.83072308 energy(sigma->0) = -1558.83072308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
BZINTS: Fermi energy: 0.243497; 910.000000 electrons
Band energy:-0.879965E+04; BLOECHL correction: -0.000426
eigenvalue-minimisations : 6474
total energy-change (2. order) :-0.1058367E-03 (-0.2309332E-05)
number of electron 909.9999952 magnetization
augmentation part 67.6639167 magnetization
Broyden mixing:
rms(total) = 0.34108E-01 rms(broyden)= 0.34106E-01
rms(prec ) = 0.54239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
5.0575 2.4584 2.2816 2.2816 1.9743 1.9743 1.6533 1.6533 0.8435 0.8435
1.0195 1.0195 0.7973 0.7973 0.9585 0.9585 0.6178 0.6178 0.8655 0.6664
0.6664 0.6277 0.6277 0.6350 0.5577 0.3417 0.3417 0.1811 0.1811 0.3347
0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.13273423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88928920
PAW double counting = 84664.99202407 -84956.79388734
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.65330319
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83082892 eV
energy without entropy = -1558.83082892 energy(sigma->0) = -1558.83082892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
BZINTS: Fermi energy: 0.243393; 910.000000 electrons
Band energy:-0.879963E+04; BLOECHL correction: -0.000344
eigenvalue-minimisations : 6609
total energy-change (2. order) : 0.1462901E-03 (-0.8649558E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6609546 magnetization
Broyden mixing:
rms(total) = 0.24319E-01 rms(broyden)= 0.24091E-01
rms(prec ) = 0.36258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
5.0281 2.4841 2.4841 2.0797 2.0797 2.1936 1.6022 1.6022 1.0866 1.0866
0.8503 0.8503 0.7818 0.7818 0.9299 0.9056 0.9056 0.6196 0.6196 0.6583
0.6583 0.6443 0.6443 0.6419 0.5754 0.3417 0.3417 0.4925 0.1811 0.1811
0.3347 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.15225503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.88984146
PAW double counting = 84665.08615692 -84956.88890886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.63329969
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83068263 eV
energy without entropy = -1558.83068263 energy(sigma->0) = -1558.83068263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
BZINTS: Fermi energy: 0.243485; 910.000000 electrons
Band energy:-0.879960E+04; BLOECHL correction: -0.000441
eigenvalue-minimisations : 8310
total energy-change (2. order) :-0.2338597E-03 (-0.5423215E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6635754 magnetization
Broyden mixing:
rms(total) = 0.24589E-01 rms(broyden)= 0.24490E-01
rms(prec ) = 0.38837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0465
5.0938 2.3298 2.3298 2.6228 2.3934 2.3934 1.3809 1.3809 1.3254 1.0514
1.0514 0.8478 0.8478 0.7767 0.7767 0.8968 0.8968 0.6200 0.6200 0.6816
0.6816 0.6034 0.6034 0.6477 0.5938 0.5938 0.5303 0.3417 0.3417 0.1811
0.1811 0.3347 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.18760360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89078127
PAW double counting = 84665.18384102 -84956.98733336
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.59838439
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83091649 eV
energy without entropy = -1558.83091649 energy(sigma->0) = -1558.83091649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
BZINTS: Fermi energy: 0.243311; 910.000000 electrons
Band energy:-0.879959E+04; BLOECHL correction: -0.000435
eigenvalue-minimisations : 6267
total energy-change (2. order) : 0.5643070E-04 (-0.1835645E-04)
number of electron 909.9999952 magnetization
augmentation part 67.6622961 magnetization
Broyden mixing:
rms(total) = 0.37645E-02 rms(broyden)= 0.35997E-02
rms(prec ) = 0.52260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0696
5.1966 2.9424 2.2387 2.2387 2.4044 2.4044 1.8377 1.3238 1.3238 1.0938
1.0938 0.8517 0.8517 0.7475 0.7475 0.8752 0.8752 0.8929 0.8929 0.6215
0.6215 0.6549 0.6549 0.6970 0.6294 0.6053 0.6053 0.5244 0.3417 0.3417
0.1811 0.1811 0.3347 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.19580537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89089871
PAW double counting = 84665.19753900 -84957.00139935
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.58987561
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83086006 eV
energy without entropy = -1558.83086006 energy(sigma->0) = -1558.83086006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
BZINTS: Fermi energy: 0.243217; 910.000000 electrons
Band energy:-0.879959E+04; BLOECHL correction: -0.000481
eigenvalue-minimisations : 5844
total energy-change (2. order) :-0.9450969E-04 (-0.9014067E-05)
number of electron 909.9999952 magnetization
augmentation part 67.6638910 magnetization
Broyden mixing:
rms(total) = 0.20212E-01 rms(broyden)= 0.20174E-01
rms(prec ) = 0.30718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
5.1033 3.2689 2.3200 2.3200 2.4606 2.4606 1.7612 1.2776 1.2776 1.1094
1.1094 0.8517 0.8517 0.9177 0.9177 0.7564 0.7564 0.9073 0.9073 0.6209
0.6209 0.7493 0.6454 0.6454 0.5913 0.5913 0.5739 0.5739 0.3417 0.3417
0.1811 0.1811 0.4338 0.3347 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.19844465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89100692
PAW double counting = 84665.21547645 -84957.01953206
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.58724380
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83095457 eV
energy without entropy = -1558.83095457 energy(sigma->0) = -1558.83095457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
BZINTS: Fermi energy: 0.243090; 910.000000 electrons
Band energy:-0.879959E+04; BLOECHL correction: -0.000467
eigenvalue-minimisations : 5790
total energy-change (2. order) : 0.6044118E-04 (-0.5542182E-05)
number of electron 909.9999952 magnetization
augmentation part 67.6626633 magnetization
Broyden mixing:
rms(total) = 0.22238E-02 rms(broyden)= 0.20285E-02
rms(prec ) = 0.29968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
4.9730 3.7414 2.4593 2.4593 2.4907 2.4907 1.5279 1.1189 1.1189 1.2183
1.2183 0.8496 0.8496 0.9759 0.9759 0.7453 0.7453 0.9214 0.9214 0.6214
0.6214 0.6520 0.6520 0.6756 0.6756 0.5872 0.5872 0.5799 0.5799 0.3417
0.3417 0.4941 0.1811 0.1811 0.3347 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.19226283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89091186
PAW double counting = 84665.22207792 -84957.02623928
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.59316438
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83089413 eV
energy without entropy = -1558.83089413 energy(sigma->0) = -1558.83089413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
BZINTS: Fermi energy: 0.242974; 910.000000 electrons
Band energy:-0.879960E+04; BLOECHL correction: -0.000442
eigenvalue-minimisations : 5682
total energy-change (2. order) :-0.1340212E-04 (-0.3383077E-05)
number of electron 909.9999952 magnetization
augmentation part 67.6618151 magnetization
Broyden mixing:
rms(total) = 0.10743E-01 rms(broyden)= 0.10700E-01
rms(prec ) = 0.16388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
5.0347 3.4559 2.5143 2.5143 2.5418 2.5418 1.5958 1.2280 1.2280 1.1120
1.1120 1.1736 0.8436 0.8436 0.7242 0.7242 0.9081 0.9081 0.7540 0.7540
0.6199 0.6199 0.7611 0.7611 0.6399 0.6399 0.6197 0.6197 0.5728 0.5728
0.5120 0.3417 0.3417 0.1811 0.1811 0.3347 0.2663 0.2364 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.18667530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89090960
PAW double counting = 84665.22870493 -84957.03299043
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.59863891
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83090753 eV
energy without entropy = -1558.83090753 energy(sigma->0) = -1558.83090753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
BZINTS: Fermi energy: 0.242986; 910.000000 electrons
Band energy:-0.879960E+04; BLOECHL correction: -0.000446
eigenvalue-minimisations : 5754
total energy-change (2. order) : 0.1247696E-05 (-0.2565443E-05)
number of electron 909.9999952 magnetization
augmentation part 67.6618151 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1285.80352252
Ewald energy TEWEN = -6372.46949370
-Hartree energ DENC = -41279.18967179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.89104140
PAW double counting = 84665.21763843 -84957.02200026
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -8799.59569662
atomic energy EATOM = 50167.53375374
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1558.83090628 eV
energy without entropy = -1558.83090628 energy(sigma->0) = -1558.83090628
--------------------------------------------------------------------------------------------------------
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 -54.4035 2 -54.1633 3 -54.7328 4 -54.7545 5 -56.4745
6 -56.8003 7 -56.2421 8 -56.5431 9 -55.4738 10 -54.6125
11 -55.2626 12 -54.6088 13 -54.5650 14 -56.3813 15 -56.7814
16 -55.7059 17 -54.8928 18 -54.8680 19 -54.8642 20 -54.5831
21 -60.1068 22 -60.2549 23 -54.5425 24 -55.1027 25 -54.6216
26 -54.4264 27 -56.9215 28 -57.0565 29 -57.3482 30 -57.1479
31 -56.4364 32 -55.5545 33 -55.3690 34 -54.9732 35 -54.7847
36 -57.3565 37 -55.9426 38 -54.4899 39 -54.0404 40 -53.7930
41 -53.7089 42 -53.7782 43 -58.7409 44 -59.2957 45 -54.9831
46 -54.6865 47 -54.4066 48 -54.6658 49 -57.1199 50 -57.0582
51 -56.5024 52 -56.3887 53 -55.9433 54 -55.2311 55 -56.1941
56 -55.0575 57 -54.9431 58 -56.9789 59 -56.0930 60 -54.9197
61 -54.4858 62 -54.0297 63 -54.2663 64 -54.2323 65 -60.2838
66 -60.0151 67 -55.3055 68 -53.9961 69 -55.3471 70 -55.3784
71 -57.0052 72 -57.2762 73 -56.5191 74 -58.3059 75 -55.7468
76 -54.5245 77 -54.9909 78 -54.6461 79 -54.5240 80 -56.0743
81 -55.8449 82 -54.5709 83 -54.3408 84 -54.1704 85 -54.2537
86 -54.0969 87 -59.7312 88 -59.2800 89 -54.6631 90 -54.3221
91 -54.2010 92 -54.4867 93 -56.9616 94 -56.9792 95 -56.4864
96 -56.3999 97 -55.4779 98 -54.3488 99 -55.0382 100 -54.4268
101 -54.2913 102 -56.1299 103 -56.0497 104 -54.8128 105 -54.1948
106 -54.1956 107 -54.1086 108 -53.8310 109 -59.8030 110 -59.7844
111 -37.5979 112 -37.6990 113 -37.5678 114 -37.9187 115 -37.6994
116 -37.7737 117 -37.9242 118 -37.3093 119 -38.0920 120 -37.4078
121 -37.6235 122 -39.5448 123 -41.8105 124 -37.8972 125 -37.4446
126 -37.4024 127 -37.9480 128 -37.8199 129 -38.0825 130 -37.2215
131 -37.1433 132 -36.9393 133 -37.1124 134 -40.2706 135 -37.9661
136 -37.5585 137 -37.6221 138 -37.8142 139 -38.2497 140 -37.9567
141 -38.1066 142 -37.7121 143 -37.0197 144 -37.1682 145 -37.5058
146 -37.4286 147 -40.5157 148 -38.0197 149 -38.0489 150 -38.1623
151 -37.7072 152 -37.7488 153 -37.7327 154 -37.4423 155 -37.6770
156 -37.4607 157 -37.5170 158 -40.6720 159 -37.6806 160 -37.3697
161 -37.2085 162 -37.3347 163 -37.3377 164 -37.4727 165 -37.6799
166 -37.3362 167 -37.7017 168 -37.1868 169 -37.1316 170 -39.5144
171 -75.2565 172 -75.5767 173 -74.9007 174 -75.2684 175 -77.9087
176 -75.5868 177 -74.4923 178 -76.0406 179 -75.8517 180 -77.8994
181 -75.8718 182 -75.7713 183 -75.1490 184 -75.1058 185 -77.6801
186 -76.1211 187 -75.9011 188 -75.1811 189 -78.7732 190 -77.1721
191 -75.6968 192 -75.7608 193 -75.1809 194 -75.0179 195 -77.4483
196 -70.4268 197 -69.6653 198 -70.5191 199 -70.6570 200 -70.8773
201 -69.3417 202 -70.9721 203 -71.1236 204 -70.6322 205 -69.7770
206 -81.8403 207 -81.9294 208 -82.0406 209 -83.7342 210 -77.1855
211 -83.7414 212 -80.6092 213 -82.6105 214 -82.5555 215 -81.2666
216 -81.0415 217 -81.2959 218 -79.7201 219 -83.5924 220 -83.7040
221 -81.6298 222 -82.1212 223 -82.1349 224 -81.3648 225 -81.6288
226 -81.6492 227 -81.0482 228 -81.2894 229 -81.0590 230 -81.7667
231 -81.2824 232 -82.0489 233 -81.5067 234 -81.6502 235 -81.8308
E-fermi : 0.2430 XC(G=0): -7.5068 alpha+bet : -6.2055
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -29.6703 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1285.80352 1285.80352 1285.80352
Ewald -144.84417 1864.76348 -8092.83010 -1381.50931 196.41432 2211.71661
Hartree 17405.24492 17174.76310 6698.98257 -1560.77359 216.58133 797.30602
E(xc) -4012.75104 -3999.28449 -3994.22529 1.97355 -0.06558 7.99908
Local -29571.69923-31122.06689-10589.55964 3012.54629 -433.25752 -2808.41162
n-local -2467.41327 -2493.05205 -2502.09246 -1.82582 -3.97958 -10.25060
augment 674.71246 675.87173 673.86945 -4.35764 3.18841 -6.29282
Kinetic 16823.25094 16592.56381 16497.24193 -75.38565 21.55862 -201.17887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.6958738 -20.6377848 -22.8100131 -9.3321729 0.4399922 -9.1122089
in kB -4.4080152 -11.8208369 -13.0650381 -5.3452488 0.2520171 -5.2192586
external PRESSURE = -9.7646301 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
-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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.385E+02 -.661E+02 -.108E+03 -.966E-12 -.142E-11 -.966E-12 -.385E+02 0.660E+02 0.108E+03 0.506E-01 0.102E+00 -.549E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.80127 0.72407 13.11331 -0.023857 0.040514 0.060913
13.17249 0.22757 10.20164 0.351178 -0.500496 0.070577
13.33993 13.19098 11.18700 -0.146798 -0.142145 0.055634
-0.13518 13.59684 12.76930 0.248991 -0.082804 0.056544
0.92848 0.93306 0.69410 0.033298 -0.097588 -0.033995
13.91234 12.92426 -0.09599 0.004399 0.003645 -0.024126
13.64011 -0.10768 8.88345 -0.044380 0.037553 0.229200
13.97466 12.10824 10.30055 0.002769 0.083400 -0.227815
13.72224 13.75120 2.17505 -0.039510 -0.071021 -0.004551
13.59526 0.93842 2.70181 -0.051722 -0.208161 0.022806
12.73023 1.00252 3.79179 -0.021389 0.140180 -0.137759
13.27769 12.54408 2.72056 0.030567 0.100757 0.043475
12.38400 12.60171 3.76661 -0.107377 -0.038694 -0.152456
11.95762 13.82424 4.27320 -0.009935 0.107489 0.100069
10.17744 0.59762 5.26345 -0.058912 0.034850 -0.025345
10.09593 1.31446 6.48781 0.003083 0.025688 -0.063380
9.17223 2.36723 6.65830 -0.027407 0.285265 0.010844
9.30455 0.88035 4.23042 0.121053 0.037879 0.174153
8.37849 1.90654 4.41773 -0.151737 -0.004490 -0.102407
8.33435 2.65901 5.60378 -0.015430 0.110774 0.016241
12.55829 2.40353 4.33740 -0.070717 -0.025561 -0.047232
10.89484 0.94433 7.55081 -0.151996 -0.204256 -0.134311
12.11646 6.45361 1.02005 0.024354 0.111695 -0.087394
12.22214 7.90605 1.55498 -0.051452 -0.052218 0.045521
13.20315 8.19243 0.39662 -0.064862 -0.032878 -0.012081
12.88042 6.81955 -0.19585 0.002889 0.241439 -0.171227
11.05022 5.53557 0.66451 0.050791 0.034830 -0.077773
11.43842 6.86977 12.53388 -0.024223 0.240240 0.062313
13.03942 8.03322 2.83026 -0.111334 -0.011212 0.097321
0.09431 8.29817 1.36414 -0.169444 0.040001 0.247482
9.46205 5.46552 12.27098 -0.172584 -0.352853 0.030022
8.26330 4.75968 12.80968 -0.031025 0.212109 0.165405
7.56869 3.90432 11.76849 0.020878 -0.076286 -0.011693
9.40180 5.82051 10.88916 0.138770 0.288946 -0.307978
8.48708 5.31303 10.00123 -0.094526 -0.166174 0.268009
7.45667 4.41357 10.40463 0.249838 0.032619 -0.037366
5.29678 3.74642 9.37221 -0.046874 -0.086696 -0.158764
4.80788 3.01397 8.27314 -0.016666 -0.078323 -0.075363
3.44617 3.04460 7.97290 0.071374 -0.023249 -0.087000
4.38236 4.28266 10.26733 -0.041590 -0.053108 -0.234581
3.03458 4.29947 9.94411 0.047711 0.085748 -0.080147
2.55873 3.76252 8.75417 0.030431 0.075675 -0.065863
7.12869 2.69179 12.12296 -0.050241 0.027367 0.086901
5.58591 1.96701 7.54877 -0.169773 -0.039708 0.131901
10.53896 11.71026 9.91165 -0.103603 -0.270864 0.082838
9.22890 11.91197 10.80028 0.047518 -0.129544 -0.163405
8.45739 11.95923 9.47868 -0.121063 0.251543 -0.323174
9.66339 11.53327 8.65921 -0.121708 -0.089307 0.044651
11.23595 10.39353 10.08778 0.099457 0.019632 -0.540659
9.72183 10.07775 8.32398 -0.080397 0.251449 0.202351
9.08535 13.31189 11.37233 -0.175383 0.070611 0.080234
8.32330 13.44378 9.22868 -0.127489 -0.384513 0.159461
11.34070 8.27134 8.71106 -0.095463 -0.096749 0.018966
12.59639 7.96783 9.18362 0.019645 0.111993 0.004512
12.99462 6.63103 9.45577 0.017545 -0.089265 -0.055001
10.62811 7.25729 8.04479 0.022574 -0.202544 -0.131951
11.06378 5.94718 8.18029 0.023048 0.001936 0.024197
12.05357 5.57876 9.10102 -0.088649 0.049201 -0.145978
11.85977 3.66277 10.69947 0.205529 -0.312452 -0.057302
13.06364 3.29302 11.26966 0.334154 -0.218551 -0.056486
13.06297 2.70684 12.54168 0.173921 -0.109093 -0.312776
10.67200 3.18020 11.23955 0.136131 -0.142440 0.177398
10.68067 2.42616 12.42120 -0.110653 0.251827 0.122232
11.87244 2.26550 13.11261 0.290291 0.209228 0.108640
-0.23661 6.97209 10.49377 -0.053113 -0.081437 0.027794
-0.18518 3.44862 10.70837 -0.057698 0.065407 -0.277428
7.63773 6.14333 13.02302 -0.124979 0.052168 -0.125228
6.84367 5.91079 1.51269 0.191823 0.095207 0.259498
7.81126 7.05658 1.53708 -0.150364 0.118580 0.139975
8.34283 7.26123 0.08071 -0.121690 -0.006727 -0.092716
6.83611 6.65297 11.97434 0.092860 -0.060826 0.096871
7.31496 8.51939 13.17462 0.131240 0.073511 0.218950
7.34544 4.82031 2.22540 -0.116292 0.346757 0.005791
8.84805 6.57094 2.50611 -0.277838 -0.030902 -0.105608
6.36159 8.76975 10.80735 0.129582 0.004308 0.083985
6.20291 8.08303 9.59754 0.061433 -0.083182 -0.150091
5.66540 8.67429 8.46629 0.129716 -0.071066 -0.094329
6.08110 10.14053 10.82447 -0.011149 -0.040031 -0.050586
5.60188 10.75497 9.66358 -0.101337 0.008491 -0.043433
5.34032 10.03144 8.49194 0.013574 -0.221962 0.113433
3.68668 10.22918 6.79657 0.147651 -0.098841 -0.090969
3.55559 10.46779 5.42237 -0.149784 0.087986 0.146936
2.34198 10.18462 4.79401 -0.142064 -0.072538 0.043011
2.64709 9.64225 7.51723 0.156567 0.053134 -0.024367
1.47640 9.27648 6.86497 -0.056667 0.187048 0.069103
1.31593 9.56423 5.51128 -0.146104 0.125181 -0.020891
5.47447 7.67127 7.34559 -0.294262 0.148760 0.063933
4.66010 11.12585 4.65934 0.148354 0.060214 0.049038
2.95039 5.54911 2.44552 -0.231231 0.040685 0.352022
4.21013 4.80548 2.96594 0.112529 -0.019214 -0.012126
4.14616 3.87121 1.74767 0.048567 0.016218 0.071956
2.83368 4.58984 1.26258 0.050148 0.009535 0.054469
3.38047 6.86751 1.87162 -0.218299 -0.691996 -0.567574
3.03966 5.44235 0.03656 0.177756 0.337432 0.929629
4.13636 3.91939 4.18891 -0.266689 -0.481421 -1.962553
4.09319 2.46459 2.30766 0.038204 0.595934 0.576421
3.32799 7.93525 13.38502 -0.165847 -0.364093 -0.229263
3.51637 9.14582 0.12725 -0.094843 -0.136912 -0.204632
3.01022 10.36508 13.15723 0.109339 -0.048156 -0.228623
3.40397 7.82471 11.98196 0.118473 0.090291 0.006502
3.28819 8.98331 11.23093 0.036118 -0.178590 -0.141300
3.07411 10.25826 11.74887 -0.150737 -0.066723 -0.126186
3.21685 12.49094 10.68648 0.096961 0.008371 0.004481
2.64954 13.38473 9.72082 -0.098111 -0.406619 0.172349
2.79871 0.69541 10.01709 0.080909 0.187129 -0.007396
4.10017 13.00352 11.63388 -0.197410 -0.047788 0.067288
4.30030 0.33640 11.84977 0.105173 -0.362397 0.091286
3.47013 1.18629 11.13386 0.091613 -0.060493 0.113347
2.95292 11.46943 0.20214 -0.816478 -0.336556 0.138579
2.35378 13.06662 8.26803 0.048847 0.051159 0.258279
1.59583 1.20919 12.56110 -0.082906 -0.052740 -0.014668
12.69696 1.15038 10.49302 -0.102332 0.022412 -0.101422
12.48624 12.70800 11.71579 0.098299 0.184951 0.006889
0.59090 12.80198 12.53322 -0.221757 -0.126306 -0.134983
14.03853 1.84007 2.29217 -0.015776 0.014914 0.058037
13.56598 11.59575 2.27795 0.021948 -0.020513 0.006276
11.91105 11.70252 4.14178 -0.058323 -0.206249 0.197906
9.05280 2.76156 7.68275 0.007611 0.087913 -0.271974
9.34815 0.30145 3.31153 0.012415 0.003935 -0.149482
7.67020 2.14134 3.62166 0.011282 -0.010943 0.026602
7.54863 3.40133 5.73277 0.051731 0.100205 -0.092745
-0.10189 12.30261 8.57589 -0.134813 -0.070337 -0.075073
10.53642 6.97332 3.43078 0.102280 -0.068859 0.160591
11.28978 8.49349 1.58007 0.177124 -0.123170 0.108237
13.06144 9.07589 -0.24673 -0.018658 -0.073809 0.064330
13.39225 6.26181 13.24345 -0.057900 0.094907 0.216669
8.80131 4.12149 -0.08290 -0.108608 0.149014 0.024050
10.15534 6.51140 10.52151 -0.139404 -0.067601 0.050847
8.52105 5.59484 8.95380 -0.078133 0.074271 -0.061785
3.08986 2.40917 7.16491 -0.040102 0.162038 -0.158264
4.68484 4.68966 11.21243 0.123919 0.134133 0.108793
2.36695 4.70268 10.69038 0.186621 0.145764 -0.126174
1.50446 3.81167 8.49308 0.041454 -0.031705 -0.073543
0.69910 8.35164 3.41903 -0.062844 -0.084940 -0.055602
11.26307 12.53914 9.95456 -0.200224 -0.105504 -0.011226
9.01248 11.13414 11.54653 0.182275 0.076340 -0.067173
7.53151 11.42267 9.28603 -0.059774 -0.029179 0.128356
9.78930 12.12246 7.74683 0.177678 -0.051677 -0.080796
13.18717 8.77519 9.60199 0.098013 0.106539 -0.083707
9.69406 7.46159 7.53022 0.008431 0.137955 -0.094337
10.48757 5.11297 7.77049 -0.032439 0.179276 -0.013424
14.02063 2.49687 12.99931 0.095331 0.042663 0.168133
9.75228 3.24935 10.67796 -0.123295 0.058834 -0.323093
9.76005 1.97236 12.83155 0.418402 0.248227 -0.343186
12.21105 1.69791 0.27054 -0.020985 -0.135904 0.262041
8.74815 1.21843 10.18994 0.081543 -0.013876 -0.205822
5.93564 4.92957 13.48632 -0.146024 -0.004120 0.068846
5.82219 6.04437 1.20118 -0.156727 -0.052397 -0.111874
7.42743 8.02967 1.88476 -0.101772 0.052859 0.118119
9.40866 7.55090 0.04400 -0.007052 -0.078858 -0.003343
6.44119 7.03625 9.47449 0.121298 0.130627 0.297828
6.23843 10.70722 11.74451 -0.032765 0.005249 -0.111300
5.39245 11.82485 9.67530 -0.029201 -0.049390 -0.080878
2.20010 10.48899 3.75305 0.052769 -0.165953 0.072762
2.68862 9.62442 8.60098 0.113363 -0.205570 0.045127
0.63809 8.88722 7.45086 0.095585 -0.079526 -0.118663
0.33763 9.38964 5.06750 -0.042841 -0.006406 -0.053673
9.30475 4.71111 3.28837 -0.084946 0.089980 0.064902
2.09928 5.69019 3.13052 0.128216 -0.064466 0.001315
5.08298 5.46016 3.07620 -0.035860 -0.026784 0.100323
4.97531 3.90125 1.04590 -0.134684 -0.091504 0.002356
1.95723 3.94401 1.18278 -0.045385 -0.075654 -0.135644
3.43793 9.18494 1.20498 0.028195 0.404678 0.075003
3.58037 6.90137 11.43133 -0.136969 -0.075550 0.326632
3.35651 8.94269 10.14793 0.078289 -0.285208 0.004417
2.24468 1.37833 9.38293 0.065066 0.034663 -0.074482
4.61917 12.28530 12.27530 0.031287 0.210853 0.006965
4.89533 0.68108 12.69473 -0.065833 0.071288 -0.020874
3.38566 2.23012 11.41430 -0.015265 0.105579 -0.038582
4.15528 1.80301 4.33009 -0.062342 -0.090089 -0.009014
1.34746 1.86125 1.40206 -0.039517 -0.046543 -0.077410
13.04747 12.06519 -0.01778 -0.134075 -0.196029 0.109469
13.70590 0.54231 7.83216 0.151947 -0.114089 -0.034748
0.09280 11.26209 10.96955 -0.079742 0.095016 0.074435
10.98058 13.69373 5.23602 -0.007737 -0.045190 0.157953
10.48098 4.63778 1.29245 -0.102332 -0.059589 0.164768
10.95242 7.91792 12.05582 0.030743 -0.153682 0.103155
12.61597 7.95588 3.98592 0.105634 -0.068093 -0.198942
1.15305 8.08309 0.80430 -0.041137 0.084013 0.130139
6.66712 4.02452 9.40438 -0.129481 -0.128985 0.119677
11.99191 10.07348 10.97262 0.207717 -0.019727 0.039957
8.91119 9.43475 7.67767 -0.110713 0.000397 -0.446896
9.36843 13.65005 12.51088 0.136356 0.138309 0.392266
8.14935 13.90760 8.11343 -0.140425 0.098136 -0.480970
11.88714 4.26647 9.43891 0.192102 0.030096 -0.141517
6.21674 5.99648 11.12007 -0.098596 -0.004703 -0.153253
7.22684 9.64760 13.63070 0.060461 0.131742 -0.095673
7.00566 3.65247 2.43672 -0.061827 -0.133372 0.069051
9.82549 7.35730 2.86927 -0.057959 0.256584 0.065530
4.86079 10.67144 7.38250 -0.174156 -0.046335 -0.122295
3.64484 7.84660 2.53207 0.340155 0.678681 0.612659
2.54501 5.17131 12.69135 -0.245300 -0.059916 -0.696237
4.16610 4.28113 5.33158 -0.096131 0.433465 1.642605
4.15619 1.41376 1.71018 0.056358 -0.571041 -0.261868
2.85248 11.16179 10.70607 0.154207 0.291774 -0.078461
-0.09359 13.91971 1.26024 0.124118 0.035021 -0.033506
13.81951 12.54184 9.01009 -0.153635 0.165507 -0.006167
10.46381 5.85624 13.07195 0.208551 -0.058664 -0.010017
-0.08688 8.36997 2.76183 -0.071111 -0.005576 -0.058090
10.85561 9.55858 8.95463 0.029345 0.141235 0.089570
8.75578 0.11050 10.31707 0.036114 -0.105874 -0.003597
6.81028 8.05997 11.95649 0.056165 0.266531 0.028667
8.61712 5.34322 2.86837 -0.114689 -0.033356 0.107792
3.49771 6.73795 0.45642 0.015943 0.107149 -0.077274
4.07455 2.60444 3.70643 -0.072780 -0.017173 0.136649
11.47408 3.08075 3.81786 -0.126130 -0.182255 0.088773
13.62907 3.17774 4.01762 0.220438 0.139599 0.082624
12.44221 2.45057 5.69266 0.069700 0.026948 0.074796
11.22198 13.78394 7.71090 -0.260126 0.161809 0.118918
8.75847 2.43930 9.52649 0.015037 -0.070198 0.194933
11.17347 1.70938 8.54689 -0.092254 -0.030656 0.125974
5.24685 4.36704 13.09858 0.200530 0.189199 0.310086
6.48805 1.87626 11.31433 0.069204 -0.164005 -0.091892
7.25417 2.17330 13.34032 -0.031806 -0.044303 -0.115884
5.56017 2.08663 6.17143 0.042801 -0.118343 0.205500
5.01712 0.73619 7.80632 0.292893 0.148571 -0.133579
6.86078 1.90115 7.94169 -0.195246 0.051798 -0.160486
12.09563 5.91754 11.51810 0.109580 0.065903 -0.121165
0.62467 7.83187 9.99505 0.309431 0.070861 -0.082960
0.15632 6.63013 11.68217 -0.233658 -0.053205 -0.075772
14.00028 2.82762 9.10785 0.047240 -0.012350 0.647230
0.78022 2.65859 11.21925 0.178877 -0.186085 -0.047116
0.41498 4.66341 10.51004 -0.317377 0.234814 -0.156270
4.58100 6.72088 7.78529 0.161130 -0.103043 -0.263432
6.65392 7.03358 7.06709 0.090831 -0.247204 0.014099
5.00884 8.13192 6.16310 0.228695 -0.106654 0.072251
4.77296 12.45163 4.99628 0.342697 -0.005842 0.171139
4.41039 11.10910 3.33527 0.072235 -0.146983 -0.390058
5.88811 10.52751 4.83373 -0.289958 0.322039 0.042451
3.89896 11.81217 1.07911 0.407978 0.163982 0.298041
1.79398 11.15363 0.95434 0.586049 0.192259 -0.198610
2.30958 12.64876 13.31837 0.012496 0.040145 0.160556
3.50212 12.72217 7.63831 -0.014523 0.159586 0.040315
2.01124 0.08411 7.51482 -0.037880 0.022972 0.169073
1.49959 12.00708 8.01871 0.125586 -0.128229 0.024395
-----------------------------------------------------------------------------------
total drift: -0.003839 0.008618 -0.012892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1558.8309062831 eV
energy without entropy= -1558.8309062831 energy(sigma->0) = -1558.83090628
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Linear response in principle supports LREAL = Auto (or |
| LREAL=.TRUE.). However, in some cases we have found that the |
| real-space projection is not sufficiently accurate. |
| I strongly recommend that you switch it off by setting |
| LREAL=.FALSE. |
| |
-----------------------------------------------------------------------------
Found 705 degrees of freedom:
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Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
free energy TOTEN = -3992.14171921 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
free energy TOTEN = -3280.55993477 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
free energy TOTEN = -3289.26959813 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
free energy TOTEN = -3289.95387816 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
free energy TOTEN = -3289.99074596 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
free energy TOTEN = -3289.99485411 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
free energy TOTEN = -3289.99517592 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
free energy TOTEN = -3289.99521441 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
free energy TOTEN = -3289.99521601 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
free energy TOTEN = -3289.99521526 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
free energy TOTEN = -3289.99522601 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
free energy TOTEN = -3289.99521950 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
free energy TOTEN = -4231.35510994 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
free energy TOTEN = -3281.47285954 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
free energy TOTEN = -3291.85345642 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
free energy TOTEN = -3292.72902320 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
free energy TOTEN = -3292.77256594 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
free energy TOTEN = -3292.77791535 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
free energy TOTEN = -3292.77829352 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
free energy TOTEN = -3292.77835180 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
free energy TOTEN = -3292.77834724 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
free energy TOTEN = -3292.77836083 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
free energy TOTEN = -3292.77835604 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
free energy TOTEN = -3292.77836178 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
free energy TOTEN = -4331.84678217 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
free energy TOTEN = -3282.16819921 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
free energy TOTEN = -3292.73123626 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------